theseus_src/000755 000765 000765 00000000000 12153671503 014520 5ustar00theobaltheobal000000 000000 theseus_src/AUTHORS000644 000765 000765 00000000231 12153671503 015564 0ustar00theobaltheobal000000 000000 Douglas L. Theobald Biochemistry Department Brandeis University MS 009 415 South St Waltham, MA 02454-9110 dtheobald@brandeis.edu dtheobald@gmail.com theseus_src/Cds.h000644 000765 000765 00000032333 12153671503 015406 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef COORDS_SEEN #define COORDS_SEEN #include #include "DLTmath.h" #include "PDBCds.h" typedef struct Algorithm_ { char cmdline[1024]; /* copy of the command line */ int argc; char **argv; char **infiles; /* an array of the input files listed on the command line */ int filenum; /* number of input files */ char rootname[FILENAME_MAX]; int method; /* Kabsch, Kearsley, Horn, or SVD derivative superposition algorithms */ int weight; /* weighting method */ int verbose; /* lots of output */ double precision; /* requested relative precision to converge to */ int iterations; /* max # of iterations allowed for outer loop of MultiPose() */ int rounds; /* running counter of rounds of the outer loop of MultiPose() */ int innerrounds; /* running counter of rounds of the inner loop of MultiPose() */ double milliseconds; /* how long the calculation took */ int print_weight; /* flag to print weights */ int print_trans; /* flag to print translations */ int write_file; /* flag to write output pdb file, default = 1 = yes */ int atoms; /* flag for atom types to include in superposition, CA, CB, backbone, P, etc. */ int reflection; char *selection; /* character array holding user input for residues/alignment columns to include */ char *atomslxn; /* character array holding user input for atom types to include */ int revsel; /* reverse the sense of the residues to select in ->selection above (i.e. exclude them) */ int embedave; /* flag to initialize the algorithm with an embedded average (distance geometry) */ int landmarks; /* # of landmarks (Dryden files) */ int writestats; /* flag to write out stat files */ int FragDist; int random; int pca; /* flag to do Principal Components Analysis on covariance matrix */ int fullpca; int cormat; /* flag to do PCA with correlation matrix instead of covariance matrix */ int tenberge; int morph; int stats; /* calculate moment stats */ double constant; /* minimum variance allowed */ int info; /* just calculate stats for given pdb file and quit */ int princaxes; /* flag to align final superposition with principle axes of mean structure */ int nullrun; int binary; /* flag to read and write binary structure files */ int modelpca; double raxes[3]; int mbias; /* flag to calculate bias-corrected mean */ int notrans; int norot; int alignment; /* flag for superimposing based on a sequence alignment */ int dimweight; /* flag to do dimensionally (axially) weighting */ int covweight; /* flag to do atomic, row-wise covariance matrix weighting */ int varweight; /* flag to do variance weighing (i.e., a diagonal covariance matrix) */ int leastsquares; /* flag to do classical least squares, all variances equal, no covars */ int hierarch; /* flag to use hierarchical variances, e.g. inverse gamma distributed vars */ int fmodel; /* read only first or all models in a pdb file */ int noave; /* don't calculate an average structure */ int noinnerloop; /* don't iterate the inner loop */ int htrans; /* flag to calculate hierarchical translations */ int fasta; /* flag to write out FASTA sequence files for each PDB model read in */ int olve; /* Olve Peersen's pet requests */ int abort; int seed; /* random number seed, can be specified by user */ int mixture; int threads; /* flag to run with pthreads */ double minc; int printlogL; int bfact; int convlele; /* flag to convert Lele's formatted files */ double param[2]; /* Random generation of structures, params for inverse gamma */ double radii[3]; /* Random generation of structures, radii of gyration for generating mean forms */ int ssm; int lele5; int bayes; int ipmat; int commandeur; /* Commandeur algorithm for missing atom translations */ int missing; int scale; /* calculate scale factors for each structure */ int instfile; /* print out PDB files in each internal round of the MultiPose algorithm */ int pu; /* for testing Pu's QCP rotation method */ int amber; /* switch for special treatment of AMBER8 PDB formatted files */ int atom_names; double scalefactor; /* value to scale all structures by */ } Algorithm; typedef struct Statistics_ { double stddev; /* combined standard deviation of all atomic positions */ double var; double phi; double alpha; double starting_paRMSD, starting_pawRMSD; /* some stats for initial superposition */ double starting_mlRMSD, starting_ave_wRMSD_from_mean; double starting_stddev, starting_logL; double ave_paRMSD; /* average pairwise RMSD */ double ave_pawRMSD; /* average weighted pairwise RMSD */ double RMSD_from_mean; /* average RMSD from the mean structure */ double wRMSD_from_mean; /* average weighted RMSD from the mean structure */ double mlRMSD; /* max lik RMSD, actually a sigma */ double anova_RMSD, anova_AIC, anova_logL; double ave_ref_wRMSD_from_mean, refl_RMSD; double KSp, Fp, signp, wilcoxonp, dw; /* some frequentist stats */ double logL, AIC, BIC, nparams, ndata, chi2; /* likelihood statistics */ double skewness[4]; /* for x, y, z residuals and total */ double kurtosis[4]; double SES, SEK; double condition_num; /* condition number of the covariance matrix */ int median; /* index of structure closest to mean */ double trace_inv_sigma; double wtnorm; /* normalization factor for atomic row-wise weight matrix */ double hierarch_p1, hierarch_p2; /* parameters of the PDF for hierarchical variances */ double htrans_ave, htrans_var; /* parameters of Gaussian for hierarhcial translations */ double hierarch_chi2;/* chi^2 value for fit of hierarchical variances */ double hierarch_chi2_P; /* P-value */ double htrans_chi2; /* chi^2 value for fit of hierarchical translations to Gaussian */ double htrans_chi2_P; /* P-value */ double omnibus_chi2; /* overall chi^2, including hierarchical stuff and overall fit */ double omnibus_chi2_P; /* P-value */ double precision; /* actual precision to which the algorithm converged */ double fperr; /* empirically determined floating point error of superposition */ double minvar; /* empirically determined theoretical minimum variance */ double lsvar; /* least-squares variances, homoscedastic */ double mglogl; } Statistics; /* Cds is for holding working sets of coordinates */ typedef struct Cds_ { char filename[FILENAME_MAX]; int model; /* model number, not really used */ int vlen; /* number of coordinates */ int aalen; /* number of real residues, no gaps, used for CA alignments */ char **resName; /* residue name */ char *chainID; /* chain ID */ int *resSeq; /* residue number */ double *x, *y, *z; /* x,y,z atomic coordinates */ double *o; /* occupancy */ double *b; /* B-factor */ double *prvar; /* prior variances */ double *residual_x, *residual_y, *residual_z; double *covx, *covy, *covz; /* covariance matrix weighted x,y,z cds */ double **matrix; /* 3x3 rotation matrix */ double **last_matrix; /* temp 3x3 rotation matrix */ double radgyr; /* radius of gyration */ double **innerprod; /* vlen x vlen inner product matrix */ double **innerprod2; /* 3 x 3 inner product matrix */ double center[3]; /* weighted centroid of coordinates */ double last_center[3]; /* temp centroid of coordinates */ double translation[3]; /* translation vector, based on weighted center */ double transsum[3]; double jktranslation[3]; double RMSD_from_mean; /* rmsd from the mean structure */ double wRMSD_from_mean; /* weighted rmsd from mean structure */ double ref_wRMSD_from_mean; double evals[4]; /* quaternion evals (residual sums) */ double **evecs; /* 4x4 quaternion evecs (rotation vectors) */ double **tmpmat1, **tmpmat2; /* a bunch of scratch matrices and vectors to be passed around */ double **tmpmatKK1; /* must be careful that these aren't doubly accessed by subroutines */ double **tmpmatKK2; double *tmpvecK; double **tmpmat3K, **tmpmatK3a, **tmpmatK3b; double **tmpmat3a, **tmpmat3b, **tmpmat3c, **tmpmat3d; /* 3x3 scratch matrices */ double tmpvec3a[3]; double bfact_c; double scale; /* not to be accessed - for space only */ char *resName_space; } Cds; /* CdsArray is an array of Cds, plus a bunch of stuff necessary to do the ML superposition for this family of Cds. */ typedef struct Cds_Array { char outfile_name[FILENAME_MAX]; int vlen; /* number of coordinates */ int cnum; /* number of Cds in array */ char *anchorf_name; char *mapfile_name; char *msafile_name; struct PDB_Cds_Array *pdbA; /* associated PDBCdsArray */ struct Cds_Array *scratchA; /* associated scratch array of Cds */ Cds **cds; /* pointer to an array of pointers to Cds */ Cds *avecds; /* average Cds of all in CdsArray */ Cds *tcds; /* target Cds */ Cds *jkcds; /* average bootstrapped Cds for SuperJack() */ double *w; /* diagonal atomic weights */ double *var; /* atomic variances */ int *df; /* degrees of freedom for variances, used for incomplete data alignments */ double *S2; /* theoretical NMR order parameters */ Algorithm *algo; Statistics *stats; double *residuals; /* 3 x vlen x cnum vector of normalized residuals */ double **Var_matrix; /* the variances of the distances in distmat */ double **Dij_matrix; /* average distance distance matrix for the CdsArray */ Matrix3D *distmat; double **CovMat; /* the atomic, row-wise covariance matrix */ double **WtMat; /* normalized inverse of the CovMat */ double **FullCovMat; double **MVCovMat; /* a 3x3 matrix */ double **SCovMat; /* a cnum x cnum matrix */ double **pcamat; /* vlen x vlen sized matrix for principle component eigenvectors */ double *pcavals; /* PCA eigenvalues */ double **modpcamat; /* cnum x cnum sized matrix for model principle component eigenvectors */ double *modpcavals; /* model PCA eigenvalues */ double **tmpmat1, **tmpmat2; /* a bunch of scratch matrices and vectors to be passed around */ double **tmpmatKK1; /* must be careful that these aren't accesses by subroutines */ double **tmpmatKK2; double *tmpvecK; double **tmpmat3K, **tmpmatK3a, **tmpmatK3b; double **tmpmat3a, **tmpmat3b, **tmpmat3c, **tmpmat3d; /* 3x3 scratch matrices */ double tmpvec3a[3]; } CdsArray; #endif theseus_src/COPYING000644 000765 000765 00000043133 12153671503 015557 0ustar00theobaltheobal000000 000000 GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) year name of author Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Library General Public License instead of this License. theseus_src/CovMat.c000644 000765 000765 00000036523 12153671503 016066 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include "CovMat_local.h" #include "CovMat.h" void PrintCovMatGnuPlot(const double **mat, const int dim, char *outfile) { FILE *fp = NULL; int i, j; fp = myfopen(outfile, "w"); /* for (i = 0; i < dim; ++i) */ /* { */ /* for (j = 0; j < dim; ++j) */ /* fprintf(fp, "% 11.8f ", mat[i][j]); */ /* */ /* fprintf(fp, "\n"); */ /* } */ /* fprintf(fp, "\n"); */ for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) fprintf(fp, "%4d %4d % 14.8f\n", i, j, mat[i][j]); fprintf(fp, "\n"); } fprintf(fp, "\n"); fclose(fp); } void SetupCovWeighting(CdsArray *cdsA) { int i; const int vlen = cdsA->vlen; /* set up matrices and initialize to identity for full covariance matrix weighting */ if (cdsA->CovMat == NULL) cdsA->CovMat = MatAlloc(vlen, vlen); if (cdsA->WtMat == NULL) cdsA->WtMat = MatAlloc(vlen, vlen); for (i = 0; i < vlen; ++i) cdsA->CovMat[i][i] = cdsA->WtMat[i][i] = 1.0; if (cdsA->tmpvecK == NULL) cdsA->tmpvecK = malloc(vlen * sizeof(double)); if (cdsA->tmpmatKK1 == NULL) cdsA->tmpmatKK1 = MatAlloc(vlen, vlen); if (cdsA->tmpmatKK2 == NULL) cdsA->tmpmatKK2 = MatAlloc(vlen, vlen); if (cdsA->tmpmatK3a == NULL) cdsA->tmpmatK3a = MatAlloc(vlen, 3); if (cdsA->tmpmatK3b == NULL) cdsA->tmpmatK3b = MatAlloc(vlen, 3); if (cdsA->tmpmat3K == NULL) cdsA->tmpmat3K = MatAlloc(3, vlen); } /* returns 1 if all variances are about zero (< DBL_EPSILON) */ int CheckZeroVariances(CdsArray *cdsA) { Algorithm *algo = cdsA->algo; int i, zeroflag = 1; if (algo->varweight != 0) { for (i = 0; i < cdsA->vlen; ++i) if (cdsA->var[i] > DBL_EPSILON) zeroflag = 0; } else if (algo->covweight != 0) { for (i = 0; i < cdsA->vlen; ++i) if (cdsA->CovMat[i][i] > DBL_EPSILON) zeroflag = 0; } return(zeroflag); /* if (zeroflag == 1) */ /* { */ /* double var = cdsA->stats->wRMSD_from_mean * cdsA->stats->wRMSD_from_mean; */ /* */ /* if (algo->varweight != 0) */ /* { */ /* memsetd(cdsA->var, var, cdsA->vlen); */ /* } */ /* else if (algo->covweight != 0) */ /* { */ /* for (i = 0; i < cdsA->vlen; ++i) */ /* cdsA->CovMat[i][i] = var; */ /* } */ /* } */ } void CalcBfactC(CdsArray *cdsA) { int i, j; double trBS, occsum; for (i = 0; i < cdsA->cnum; ++i) { trBS = occsum = 0.0; for (j = 0; j < cdsA->vlen; ++j) { if (cdsA->cds[i]->o[j] > 0) { occsum += 1.0; trBS += cdsA->cds[i]->prvar[j] / cdsA->var[j]; /*printf("trBS[%d] = % f\n", j, cdsA->cds[i]->prvar[j] / cdsA->var[j]);*/ } } cdsA->cds[i]->bfact_c = occsum / trBS; /*printf("bfact_c[%d] = % f\n", i, cdsA->cds[i]->bfact_c);*/ } } /* Weighting by dimensional, axial Xi covariance matrix, here diagonal. */ /* Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence. */ void CalcCovariances(CdsArray *cdsA) { Algorithm *algo = cdsA->algo; if (algo->varweight != 0 || algo->leastsquares != 0) { if (algo->alignment == 1) VarianceCdsOcc(cdsA); else VarianceCds(cdsA); } else if (algo->covweight != 0) CalcCovMat(cdsA); } void MVCovMat(CdsArray *cdsA) { int i, j; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double idf = 1.0 / (double)(cnum * vlen); const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi; double **MVCovMat = NULL; if (cdsA->MVCovMat == NULL) MVCovMat = cdsA->MVCovMat = MatAlloc(3, 3); else MVCovMat = cdsA->MVCovMat; for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) MVCovMat[i][j] = 0.0; for (i = 0; i < cnum; ++i) { for (j = 0; j < vlen; ++j) { cdsi = (Cds *) cds[i]; MVCovMat[0][0] += mysquare(cdsi->residual_x[j]); MVCovMat[1][1] += mysquare(cdsi->residual_y[j]); MVCovMat[2][2] += mysquare(cdsi->residual_z[j]); MVCovMat[0][1] += cdsi->residual_x[j] * cdsi->residual_y[j]; MVCovMat[0][2] += cdsi->residual_x[j] * cdsi->residual_z[j]; MVCovMat[1][2] += cdsi->residual_y[j] * cdsi->residual_z[j]; } } MVCovMat[1][0] = MVCovMat[0][1]; MVCovMat[2][0] = MVCovMat[0][2]; MVCovMat[2][1] = MVCovMat[1][2]; for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) MVCovMat[i][j] *= idf; } void CalcCovMat(CdsArray *cdsA) { double newx1, newy1, newz1, newx2, newy2, newz2; double covsum; double *cdskx, *cdsky, *cdskz; int i, j, k; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double normalize = 1.0 / (3.0 * cnum); const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsk; double **CovMat = cdsA->CovMat; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; if (cdsA->CovMat == NULL) { printf("\nERROR654\n"); exit(EXIT_FAILURE); } /* calculate covariance matrix of atoms across structures, based upon current superposition, put in CovMat */ for (i = 0; i < vlen; ++i) { for (j = 0; j <= i; ++j) { covsum = 0.0; for (k = 0; k < cnum; ++k) { cdsk = cds[k]; cdskx = cdsk->x; cdsky = cdsk->y; cdskz = cdsk->z; newx1 = cdskx[i] - avex[i]; newy1 = cdsky[i] - avey[i]; newz1 = cdskz[i] - avez[i]; newx2 = cdskx[j] - avex[j]; newy2 = cdsky[j] - avey[j]; newz2 = cdskz[j] - avez[j]; #ifdef FP_FAST_FMA covsum += fma(newx1, newx2, fma(newy1, newy2, newz1 * newz2)); #else covsum += (newx1 * newx2 + newy1 * newy2 + newz1 * newz2); #endif } CovMat[i][j] = CovMat[j][i] = covsum * normalize; /* sample variance, ML biased not n-1 definition */ } } for (i = 0; i < vlen; ++i) cdsA->var[i] = CovMat[i][i]; } /* Same as CalcCovMat() but weights by the occupancies */ void CalcCovMatOcc(CdsArray *cdsA) { double newx1, newy1, newz1, newx2, newy2, newz2; double covsum; double *cdskx, *cdsky, *cdskz; int i, j, k; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsk; double **CovMat = cdsA->CovMat; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double *occ, osum; if (cdsA->CovMat == NULL) { printf("\nERROR653\n"); exit(EXIT_FAILURE); } /* calculate covariance matrix of atoms across structures, based upon current superposition, put in CovMat */ for (i = 0; i < vlen; ++i) { for (j = 0; j <= i; ++j) { covsum = osum = 0.0; for (k = 0; k < cnum; ++k) { cdsk = cds[k]; occ = cdsk->o; cdskx = cdsk->x; cdsky = cdsk->y; cdskz = cdsk->z; newx1 = cdskx[i] - avex[i]; newy1 = cdsky[i] - avey[i]; newz1 = cdskz[i] - avez[i]; newx2 = cdskx[j] - avex[j]; newy2 = cdsky[j] - avey[j]; newz2 = cdskz[j] - avez[j]; covsum += occ[i] * occ[j] * (newx1 * newx2 + newy1 * newy2 + newz1 * newz2); osum += occ[i] * occ[j]; } if (osum > 0.0) CovMat[i][j] = CovMat[j][i] = covsum / osum; /* sample variance, ML biased not n-1 definition */ else CovMat[i][j] = CovMat[j][i] = 0.0; } } } void CalcStructCovMat(CdsArray *cdsA) { double invdf, cov_sum; int i, j, k; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi = NULL, *cdsj = NULL; double **SCovMat = NULL; invdf = 1.0 / (double) vlen; /* ML, biased */ if (cdsA->SCovMat == NULL) cdsA->SCovMat = MatAlloc(cnum, cnum); else memset(&cdsA->SCovMat[0][0], 0, cnum * cnum * sizeof(double)); SCovMat = cdsA->SCovMat; /* calculate covariance matrix of structures across atoms, put in SCovMat */ for (i = 0; i < cnum; ++i) { for (j = 0; j < cnum; ++j) { cov_sum = 0.0; for (k = 0; k < vlen; ++k) { cdsi = cds[i]; cdsj = cds[j]; cov_sum += cdsi->x[k] * cdsj->x[k]; cov_sum += cdsi->y[k] * cdsj->y[k]; cov_sum += cdsi->z[k] * cdsj->z[k]; } SCovMat[i][j] = cov_sum * invdf; /* sample variance, ML biased not n-1 definition */ } } } void CalcFullCovMat(CdsArray *cdsA) { double newx1, newy1, newz1, newx2, newy2, newz2; double invdf; double **FullCovMat = cdsA->FullCovMat; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; const int vlen = cdsA->vlen, cnum = cdsA->cnum; int i, j, k, m, n, p, q0, q1, q2; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsk; invdf = 1.0 / (double) cnum; /* ML, biased */ AveCds(cdsA); if (FullCovMat == NULL) FullCovMat = cdsA->FullCovMat = MatAlloc(3 * cdsA->vlen, 3 * cdsA->vlen); for (i = 0; i < 3 * cdsA->vlen; ++i) for (j = 0; j < 3 * cdsA->vlen; ++j) FullCovMat[i][j] = 0.0; /* calculate covariance matrix based upon current superposition, put in FullCovMat */ for (m = i = 0; i < vlen; ++i, m += 3) { for (n = j = 0; j <= i; ++j, n += 3) { for (k = 0; k < cnum; ++k) { cdsk = (Cds *) cds[k]; newx1 = cdsk->x[i] - avex[i]; newy1 = cdsk->y[i] - avey[i]; newz1 = cdsk->z[i] - avez[i]; newx2 = cdsk->x[j] - avex[j]; newy2 = cdsk->y[j] - avey[j]; newz2 = cdsk->z[j] - avez[j]; q0 = n+0; q1 = n+1; q2 = n+2; p = m+0; FullCovMat[p][q0] += newx1 * newx2; FullCovMat[p][q1] += newx1 * newy2; FullCovMat[p][q2] += newx1 * newz2; p = m+1; FullCovMat[p][q0] += newy1 * newx2; FullCovMat[p][q1] += newy1 * newy2; FullCovMat[p][q2] += newy1 * newz2; p = m+2; FullCovMat[p][q0] += newz1 * newx2; FullCovMat[p][q1] += newz1 * newy2; FullCovMat[p][q2] += newz1 * newz2; } } } for (i = 0; i < 3 * vlen; ++i) for (j = 0; j <= i; ++j) FullCovMat[i][j] *= invdf; for (i = 0; i < 3 * vlen; ++i) for (j = 0; j < i; ++j) FullCovMat[j][i] = FullCovMat[i][j]; } /* calculate covariance matrix weighted cds \Sigma^-1 * \CdsMat */ void CalcCovCds(Cds *cds, const double **covmat) { int i, k; double *covx = cds->covx, *covy = cds->covy, *covz = cds->covz; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double covmatik; for (i = 0; i < cds->vlen; ++i) { covx[i] = covy[i] = covz[i] = 0.0; for (k = 0; k < cds->vlen; ++k) { covmatik = covmat[i][k]; covx[i] += (covmatik * x[k]); covy[i] += (covmatik * y[k]); covz[i] += (covmatik * z[k]); } } } /* Normalize the covariance matrix to form the correlation matrix by dividing each element by the square root of the product of the corresponding diagonal elements. This makes a pearson correlation matrix. The diagonal elements are always equal to 1, while the off-diagonals range from -1 to 1. */ void CovMat2CorMat(double **CovMat, const int size) { int i, j; for (i = 0; i < size; ++i) for (j = 0; j < i; ++j) CovMat[i][j] = CovMat[j][i] = CovMat[i][j] / sqrt(CovMat[i][i] * CovMat[j][j]); for (i = 0; i < size; ++i) CovMat[i][i] = 1.0; } void CorMat2CovMat(double **CovMat, const double *vars, const int size) { int i, j; for (i = 0; i < size; ++i) for (j = 0; j < i; ++j) CovMat[i][j] = CovMat[j][i] = CovMat[i][j] * sqrt(vars[i] * vars[j]); for (i = 0; i < size; ++i) CovMat[i][i] = vars[i]; } /* Normalizes a covariance matrix by dividing every cell by the average variance */ double NormalizeCovMat(double **mat, const int size) { int i, j; double normalize; normalize = 0.0; for (i = 0; i < size; ++i) normalize += mat[i][i]; normalize = size / normalize; /* normalize = 0.0; */ /* for (i = 0; i < size; ++i) */ /* for (j = 0; j < size; ++j) */ /* normalize += mat[i][j]; */ /* normalize = (double) size / normalize; */ for (i = 0; i < size; ++i) for (j = 0; j < size; ++j) mat[i][j] *= normalize; /* fprintf(stderr, "\n Mat[%3d][%3d] = %12.5f", size/2, size/2, mat[size/2][size/2]); */ /* fprintf(stderr, "\n norm = %12.5f", normalize); */ /* fflush(NULL); */ return(normalize); } void PrintCovMat(CdsArray *cdsA) { int i, j; const double **CovMat = (const double **) cdsA->CovMat; for (i = 0; i < cdsA->vlen; ++i) { printf("\n"); for (j = 0; j < cdsA->vlen; ++j) printf("%8.3f ", CovMat[i][j]); } printf("\n"); } theseus_src/CovMat.h000644 000765 000765 00000005174 12153671503 016071 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef COVMAT_SEEN #define COVMAT_SEEN #include "pdbMalloc.h" void PrintCovMatGnuPlot(const double **mat, const int dim, char *outfile); void SetupCovWeighting(CdsArray *cdsA); int CheckZeroVariances(CdsArray *cdsA); void CalcBfactC(CdsArray *cdsA); void CalcCovariances(CdsArray *scratchA); void MVCovMat(CdsArray *cdsA); void CalcCovMat(CdsArray *cdsA); void CalcCovMatOcc(CdsArray *cdsA); void CalcStructCovMat(CdsArray *cdsA); void CalcFullCovMat(CdsArray *cdsA); void CalcCovCds(Cds *cds, const double **covmat); void CovMat2CorMat(double **CovMat, const int size); void CorMat2CovMat(double **CovMat, const double *vars, const int size); double NormalizeCovMat(double **mat, const int size); void PrintCovMat(CdsArray *cdsA); void InvgaussFitVars(CdsArray *cdsA, double *mean, double *lambda); void InvgaussAdjustVars(CdsArray *cdsA, const double mean, const double lambda); void LognormalFitVars(CdsArray *cdsA, double *zeta, double *sigma); void LognormalAdjustVars(CdsArray *cdsA, double zeta, double sigma); void InvGammaFitVars(CdsArray *cdsA, int iterate); void InvGammaFitVars_c1(CdsArray *cdsA, double *b, double *c); void InvGammaFitVars_GaussVarVar(CdsArray *cdsA, double *b, double *c); void InvGammaFitVars_Mode(CdsArray *cdsA, double *b, double *c, const double mode); void InvGammaStacyFitVars(CdsArray *cdsA, double *b, double *c); void InvGammaMMFitVars(CdsArray *cdsA, double *b, double *c); void InvGammaAdjustVars(CdsArray *cdsA, const double b, const double c); void InvGammaAdjustCov(CdsArray *cdsA, const double b, const double c); void RecipInvGaussFitVars(CdsArray *cdsA, double *mu, double *lambda); void RecipInvGaussAdjustVars(CdsArray *cdsA, const double mu, const double lambda); #endif theseus_src/CovMat_local.h000644 000765 000765 00000002264 12153671503 017240 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "DLTutils.h" #include "MultiPose.h" #include "pdbIO.h" #include "pdbMalloc.h" #include "pdbStats.h" #include "pdbUtils.h" #include "Embed.h" #include "DLTmath.h" /* minv, for MVCovMat inversion */ theseus_src/distfit.c000644 000765 000765 00000155266 12153671503 016351 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #ifdef __linux__ #include #endif #include #include #include #include #include #include #include #include #include #include #include #include #include "distfit_local.h" #define VERSION "0.90" #define DISTNUM 24 /* array of function names */ char dist_name[DISTNUM][32] = { "Normal", "Laplace", "EVD", "Logistic", "Cauchy", "Uniform", "Weibull", "Gamma", "ChisqrGen", "Lognormal", "Invgamma", "Invgauss", "Recinvgauss", "Pareto", "Exponential", "Invchisqr", "Chisqr", "Chi", "Rayleigh", "Rice*", "Maxwell", "Beta", "BetaSym", "BetaPrime" //"Binomial" }; /* array of function pointers */ DistFit distfit_func[DISTNUM] = { &normal_fit, &laplace_fit, &EVD_fit, &logistic_fit, &cauchy_fit, &uniform_fit, &weibull_fit, &gamma_fit, &chisqrgen_fit, &lognormal_fit, &invgamma_fit, &invgauss_fit, &recinvgauss_fit, &pareto_fit, &exp_fit, &invchisqr_fit, &chisqr_fit, &chi_fit, &rayleigh_fit, &rice_fit, &maxwell_fit, &beta_fit, &betasym_fit, &betaprime_fit //&binomial_fit }; /* array of function pointers */ DistDev distdev_func[DISTNUM] = { &normal_dev, &laplace_dev, &EVD_dev, &logistic_dev, &cauchy_dev, &uniform_dev, &weibull_dev, &gamma_dev, &chisqrgen_dev, &lognormal_dev, &invgamma_dev, &invgauss_dev, &recinvgauss_dev, &pareto_dev, &exp_dev, &invchisqr_dev, &chisqr_dev, &chi_dev, &rayleigh_dev, &rice_dev, &maxwell_dev, &beta_dev, &betasym_dev, &betaprime_dev //&binomial_dev }; DistPDF distpdf_func[DISTNUM] = { &normal_pdf, &laplace_pdf, &EVD_pdf, &logistic_pdf, &cauchy_pdf, &uniform_pdf, &weibull_pdf, &gamma_pdf, &chisqrgen_pdf, &lognormal_pdf, &invgamma_pdf, &invgauss_pdf, &recinvgauss_pdf, &pareto_pdf, &exp_pdf, &invchisqr_pdf, &chisqr_pdf, &chi_pdf, &rayleigh_pdf, &rice_pdf, &maxwell_pdf, &beta_pdf, &betasym_pdf, &betaprime_pdf //&binomial_pdf }; DistCDF distcdf_func[DISTNUM] = { &normal_cdf, &laplace_cdf, &EVD_cdf, &logistic_cdf, &cauchy_cdf, &uniform_cdf, &weibull_cdf, &gamma_cdf, &chisqrgen_cdf, &lognormal_cdf, &invgamma_cdf, &invgauss_cdf, &recinvgauss_cdf, &pareto_cdf, &exp_cdf, &invchisqr_cdf, &chisqr_cdf, &chi_cdf, &rayleigh_cdf, &rice_cdf, &maxwell_cdf, &beta_cdf, &betasym_cdf, &betaprime_cdf //&binomial_cdf }; DistSDF distsdf_func[DISTNUM] = { &normal_sdf, &laplace_sdf, &EVD_sdf, &logistic_sdf, &cauchy_sdf, &uniform_sdf, &weibull_sdf, &gamma_sdf, &chisqrgen_sdf, &lognormal_sdf, &invgamma_sdf, &invgauss_sdf, &recinvgauss_sdf, &pareto_sdf, &exp_sdf, &invchisqr_sdf, &chisqr_sdf, &chi_sdf, &rayleigh_sdf, &rice_sdf, &maxwell_sdf, &beta_sdf, &betasym_sdf, &betaprime_sdf //&binomial_sdf }; DistInt distint_func[DISTNUM] = { &normal_int, &laplace_int, &EVD_int, &logistic_int, &cauchy_int, &uniform_int, &weibull_int, &gamma_int, &chisqrgen_int, &lognormal_int, &invgamma_int, &invgauss_int, &recinvgauss_int, &pareto_int, &exp_int, &invchisqr_int, &chisqr_int, &chi_int, &rayleigh_int, &rice_int, &maxwell_int, &beta_int, &betasym_int, &betaprime_int //&binomial_int }; int dist_pnum[DISTNUM] = { 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 1, 2, 1, 2 //2 }; int dist_nonneg[DISTNUM] = { 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0, 1, 0, 1, 1, 1, 1, 1, 0, 0, 1 //1 }; int dist_posdef[DISTNUM] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0 //0 }; int dist_beta[DISTNUM] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0 //0 }; DFParams DfParams; DFParams *dfparams = &DfParams; DistStats **diststats = NULL; int distsort[DISTNUM]; double *pdfparams = NULL; double *cdfparams = NULL; double *sdfparams = NULL; double *intparams = NULL; /* Calculate the bias in the entropy estimate due to deviation from Normality. Based on on Edgeworth expansion of a PDF in terms of its cumulants (moments). See: Marc M. Van Hulle (2005) "Multivariate Edgeworth-based entropy estimation." 2005 IEEE Workshop on Machine Learning for Signal Processing, Conference Proceedings 28-28 Sept. 2005 pp 311 - 316 or Marc M. Van Hulle (2005) "Edgeworth Approximation of Multivariate Differential Entropy" Neural Computation 17, 1903–1910 See equation 2.2. This bias term is substracted from the usual multivariate Gaussian entropy: 0.5 * d * log(2.0 * M_PI * M_E) + 0.5 * lndet where lndet is the log of the determinant of the d*d covariance matrix. This could be combined more intelligently/efficiently with the covariance calculation. */ /* Comon, P. (1994) "Independent component analysis, a new concept?" Signal processing 36, 287–314. Amari, S.-I., Cichocki, A. and Yang, H. H. (1996) "A new learning algorithm for blind signal separation." Advances in neural information processing systems 8 Eds. D. Touretzky, M. Mozer, and M. Hasselmo. MIT Press, Cambridge. 757–763 (1996). */ double CalcEdgeworthVanHulleEntropy(double **vec, int dim, int len) { int i, j, k, m; double *ave = NULL; double *std = NULL; double *eval = NULL; double **dif = MatAlloc(dim,len); double term1, term2, term3; double term4, term5, term6; double t3, t4; double kappa_iii, kappa_iij, kappa_ijk; double kappa_iiii; double entropy, bias, lnscale, lndet, sum, var; double **cor = MatAlloc(dim,dim); double **cov = MatAlloc(dim,dim); double invlen = 1.0/len; ave = malloc(dim * sizeof(double)); std = malloc(dim * sizeof(double)); eval = malloc(dim * sizeof(double)); /* First, normalize data vector to 0 mean, unit 1 variance */ for (i = 0; i < dim; ++i) ave[i] = average(vec[i], len); //VecPrint(ave, dim); for (i = 0; i < dim; ++i) for (j = 0; j < len; ++j) dif[i][j] = vec[i][j] - ave[i]; for (i = 0; i < dim; ++i) { var = 0.0; for (j = 0; j < len; ++j) var += dif[i][j] * dif[i][j]; std[i] = sqrt(var * invlen); } //VecPrint(std, dim); /* Save the determinant of the scale transformation */ lnscale = 0.0; for (i = 0; i < dim; ++i) lnscale += log(std[i]); /* rescale centered data */ for (i = 0; i < dim; ++i) std[i] = 1.0 / std[i]; for (i = 0; i < dim; ++i) for (j = 0; j < len; ++j) dif[i][j] *= std[i]; /* Calculate the covariance matrix of transformed data (= correlation matrix) */ for (i = 0; i < dim; ++i) { for (j = 0; j <= i; ++j) { sum = 0.0; for (k = 0; k < len; ++k) sum += dif[i][k] * dif[j][k]; cor[i][j] = cor[j][i] = sum * invlen; } } // printf ("\n\nEdgeworth correlation matrix:"); // MatPrintLowerDiag(cor, dim); // // for (i = 0; i < dim; ++i) // for (j = 0; j < dim; ++j) // cov[i][j] = cor[i][j] / (std[i] * std[j]); // // printf ("\n\nEdgeworth covariance matrix:"); // MatPrintLowerDiag(cov, dim); EigenvalsGSL(cor, dim, eval); //VecPrint(eval, dim); lndet = 0.0; for (i = 0; i < dim; i++) { if (isgreater(eval[i], DBL_EPSILON)) { lndet += log(eval[i]); } else { printf("\n WARNING: excluding eigenvalue %d from determinant calculation", i); printf("\n WARNING: eigenvalue[%d] = %g < %g", i, eval[i], FLT_EPSILON); } } term1 = 0.0; term4 = 0.0; term5 = 0.0; term6 = 0.0; for (i = 0; i < dim; ++i) { kappa_iii = 0.0; kappa_iiii = 0.0; for (j = 0; j < len; ++j) { t3 = dif[i][j] * dif[i][j] * dif[i][j]; kappa_iii += t3; /* skewness */ kappa_iiii += t3 * dif[i][j]; /* kurtosis */ } kappa_iii *= invlen; kappa_iiii *= invlen; kappa_iiii -= 3.0; t3 = kappa_iii * kappa_iii; t4 = kappa_iiii * kappa_iiii; term1 += t3; term4 += t4; term5 += t3*t3; term6 += t3 * kappa_iiii; } term2 = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) { if (i != j) { kappa_iij = 0.0; for (k = 0; k < len; ++k) kappa_iij += dif[i][k] * dif[i][k] * dif[j][k]; kappa_iij *= invlen; term2 += kappa_iij * kappa_iij; } } } term3 = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < i; ++j) { for (k = 0; k < j; ++k) { kappa_ijk = 0.0; for (m = 0; m < len; ++m) kappa_ijk += dif[i][m] * dif[j][m] * dif[k][m]; kappa_ijk *= invlen; term3 += kappa_ijk * kappa_ijk; } } } /* There are d \kappa_{i,i,i} terms, 2 {d \choose 2} \kappa_{i,i,j} terms, and {d \choose 3} \kappa_{i,j,k} terms. gsl_sf_choose (unsigned int n, unsigned int m) */ /* The following is based on Comon, P. (1994) Signal processing 36, 287–314. See eqn 3.4 (Theorem 14). The similar equations (7 & 8) in Amari, Cichocki, and Yang (1996) seem to be wrong. */ bias = (term1 + 3.0 * term2 + term3 / 6.0) / 12.0 + term4/48.0 + 7.0*term5/48.0 - term6/8.0; printf("\nEdgeworth term1: %g", term1/ 12.0); printf("\nEdgeworth term2: %g", 3.0*term2/ 12.0); printf("\nEdgeworth term3: %g", term3/(6.0*12.0)); printf("\nEdgeworth term4: %g", +term4/48.0); printf("\nEdgeworth term5: %g", +7.0*term5/48.0); printf("\nEdgeworth term6: %g\n", - term6/8.0); printf("\nln(det): %14.3f", lndet); entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; printf("\nwhite entropy: %14.3f", entropy); printf("\nbias: %14.3f", bias); printf("\nln(scale): %14.3f", lnscale); printf("\nNaive N-entropy: %14.3f", entropy + lnscale); //entropy = entropy - bias + lnscale; printf("\nEdgeworth entropy: %14.3f", entropy - term1/12.0 + lnscale); printf("\nEdgeworth entropy (4th order corrections): %14.3f", entropy - bias + lnscale); printf("\n\n"); // term1 = 0.0; // term4 = 0.0; // term5 = 0.0; // term6 = 0.0; // for (i = 0; i < dim; ++i) // { // kappa_iii = 0.0; // kappa_iiii = 0.0; // for (j = 0; j < len; ++j) // { // t3 = dif[i][j] * dif[i][j] * dif[i][j]; // kappa_iii += t3; /* skewness */ // kappa_iiii += t3 * dif[i][j]; /* kurtosis */ // } // // kappa_iii *= invlen; // kappa_iiii *= invlen; // kappa_iiii -= 3.0; // // t3 = kappa_iii * kappa_iii; // t4 = kappa_iiii * kappa_iiii; // term1 += t3; // term4 += t4; // term5 += t4 * kappa_iiii; // k_4^3; // term6 += t3 * kappa_iiii; // k_3^2 k_4 // } // // bias = (term1 + 3.0 * term2 + term3 / 6.0) / 12.0 + term4/48.0 - term5/16.0 - 5.0*term6/8.0; // // printf("\nEdgeworth term1: %g", term1/ 12.0); // printf("\nEdgeworth term2: %g", 3.0*term2/ 12.0); // printf("\nEdgeworth term3: %g", term3/(6.0*12.0)); // printf("\nEdgeworth term4: %g", +term4/48.0); // printf("\nEdgeworth term5: %g", -term5/16.0); // printf("\nEdgeworth term6: %g\n", - 5.0*term6/8.0); // // printf("\nln(det): %14.3f", lndet); // // entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; // // printf("\nwhite entropy: %14.3f", entropy); // printf("\nbias: %14.3f", bias); // printf("\nln(scale): %14.3f", lnscale); // // printf("\nNaive N-entropy: %14.3f", entropy + lnscale); // // //entropy = entropy - bias + lnscale; // // printf("\nEdgeworth entropy: %14.3f", entropy - term1/12.0 + lnscale); // printf("\nEdgeworth entropy: %14.3f", entropy - bias + lnscale); // printf("\n\n"); MatDestroy(&dif); MatDestroy(&cor); MatDestroy(&cov); free(eval); free(std); free(ave); return(entropy); } double FindMode(const double *x, const int len) { int i; int i_beg, i_end, i_min, intsize; double range, range_min, mode; i_min = i_beg = 0; i_end = len -1; range_min = 0.0; intsize = (i_end - i_beg) / 2.0; while (intsize > 1) { for (i = i_beg; i < i_end - intsize; ++i) { range = x[i + intsize] - x[i]; if (i == i_beg) { i_min = i_beg; range_min = range; } else if (range < range_min) { i_min = i; range_min = range; } } i_beg = i_min; i_end = i_min + intsize; intsize = (i_end - i_beg) / 2.0; } if (intsize == 1) mode = (x[i_end] + x[i_beg]) / 2.0; else mode = x[i_beg]; return(mode); } void CalcDistStats(const double *array, const int len) { double *x = malloc(len * sizeof(double)); double pstats[10]; memcpy(x, array, len * sizeof(double)); gsl_sort(x, 1, len); pstats[0] = gsl_stats_mean(x, 1, len); pstats[1] = gsl_stats_sd_with_fixed_mean(x, 1, len, pstats[0]); pstats[2] = gsl_stats_skew_m_sd(x, 1, len, pstats[0], pstats[1]); pstats[3] = gsl_stats_kurtosis_m_sd(x, 1, len, pstats[0], pstats[1]); pstats[4] = gsl_stats_median_from_sorted_data(x, 1, len); pstats[5] = gsl_stats_quantile_from_sorted_data(x, 1, len, 0.025); pstats[6] = gsl_stats_quantile_from_sorted_data(x, 1, len, 0.975); pstats[7] = gsl_stats_quantile_from_sorted_data(x, 1, len, 0.05); pstats[8] = gsl_stats_quantile_from_sorted_data(x, 1, len, 0.95); pstats[9] = FindMode(x, len); printf("\nmode approximation: %g\n", pstats[9]); printf("\n ave (+/- SD) skew kurt median ( 95%% credible interval ) ( 90%% credible interval )"); printf("\n--------------------------------------------------------------------------------------------------------"); printf("\n% 10.2f (+/- %8.2f) % 7.2f % 7.2f % 10.2f (% 10.2f - % 10.2f) (% 10.2f - % 10.2f)\n\n", pstats[0], pstats[1], pstats[2], pstats[3], pstats[4], pstats[5], pstats[6], pstats[7], pstats[8]); free(x); } int ParseCmdLine(int *argc, char **argv[]) { int option; /* get the options */ while ((option = getopt (*argc, *argv, "b:c:C:d:D:hI:m:n:op:P:s:S:t:vz")) != -1) { switch (option) { case 'b': dfparams->bootstrap = (int) strtol(optarg, NULL, 10); break; case 'c': dfparams->col = (int) strtol(optarg, NULL, 10) - 1; if (dfparams->col > 15) { Usage(); exit(EXIT_FAILURE); } break; case 'C': cdfparams = calloc(3, sizeof(double)); sscanf(optarg, "%lf:%lf:%lf", &cdfparams[0], &cdfparams[1], &cdfparams[2]); break; case 'd': if (isdigit(optarg[0])) { dfparams->distindex = (int) strtol(optarg, NULL, 10); if (dfparams->distindex < 0 || dfparams->distindex >= DISTNUM) { printf("\n Bad -d \"%s\" \n", optarg); Usage(); exit(EXIT_FAILURE); } } else { strtolower(optarg); if (strncmp(optarg, "normal", 4) == 0) dfparams->distindex = 0; else if (strncmp(optarg, "laplace", 4) == 0) dfparams->distindex = 1; else if (strncmp(optarg, "evd", 3) == 0) dfparams->distindex = 2; else if (strncmp(optarg, "logistic", 4) == 0) dfparams->distindex = 3; else if (strncmp(optarg, "cauchy", 4) == 0) dfparams->distindex = 4; else if (strncmp(optarg, "uniform", 4) == 0) dfparams->distindex = 5; else if (strncmp(optarg, "weibull", 4) == 0) dfparams->distindex = 6; else if (strncmp(optarg, "gamma", 4) == 0) dfparams->distindex = 7; else if (strncmp(optarg, "chisqrgen", 7) == 0) dfparams->distindex = 8; else if (strncmp(optarg, "lognormal", 4) == 0) dfparams->distindex = 9; else if (strncmp(optarg, "invgamma", 5) == 0) dfparams->distindex = 10; else if (strncmp(optarg, "invgauss", 5) == 0) dfparams->distindex = 11; else if (strncmp(optarg, "recinvgauss", 3) == 0) dfparams->distindex = 12; else if (strncmp(optarg, "pareto", 4) == 0) dfparams->distindex = 13; else if (strncmp(optarg, "exponential", 4) == 0) dfparams->distindex = 14; else if (strncmp(optarg, "invchisqr", 4) == 0) dfparams->distindex = 15; else if (strncmp(optarg, "chisqr", 4) == 0) dfparams->distindex = 16; else if (strncmp(optarg, "chi", 4) == 0) dfparams->distindex = 17; else if (strncmp(optarg, "rayleigh", 3) == 0) dfparams->distindex = 18; else if (strncmp(optarg, "maxwell", 3) == 0) dfparams->distindex = 19; else if (strncmp(optarg, "beta", 4) == 0) dfparams->distindex = 20; else if (strncmp(optarg, "betasym", 4) == 0) dfparams->distindex = 21; else if (strncmp(optarg, "betaprime", 4) == 0) dfparams->distindex = 22; else { printf("\n Bad -d \"%s\" \n", optarg); Usage(); exit(EXIT_FAILURE); } } break; case 'D': dfparams->distdev = (int) strtol(optarg, NULL, 10); break; case 'h': dfparams->histo = 1; break; case 'I': intparams = calloc(4, sizeof(double)); sscanf(optarg, "%lf:%lf:%lf:%lf", &intparams[0], &intparams[1], &intparams[2], &intparams[3]); break; case 'm': dfparams->mix = (int) strtol(optarg, NULL, 10); break; case 'n': dfparams->randnum = (int) strtol(optarg, NULL, 10); break; case 'p': sscanf(optarg, "%lf:%lf", &dfparams->p1, &dfparams->p2); break; case 'P': pdfparams = calloc(3, sizeof(double)); sscanf(optarg, "%lf:%lf:%lf", &pdfparams[0], &pdfparams[1], &pdfparams[2]); break; case 's': dfparams->seed = (int) strtol(optarg, NULL, 10); break; case 'S': sdfparams = calloc(3, sizeof(double)); sscanf(optarg, "%lf:%lf:%lf", &sdfparams[0], &sdfparams[1], &sdfparams[2]); break; case 't': dfparams->transform = (int) strtol(optarg, NULL, 10); if (dfparams->transform == 0) dfparams->transform = 6; break; case 'v': Version(); exit(EXIT_SUCCESS); break; case 'o': dfparams->fixones = 1; break; case 'z': dfparams->fixzeros = 1; break; default: fprintf(stderr, "\n Bad option '-%c' \n\n", optopt); Usage(); exit(EXIT_FAILURE); break; } } *argv += optind; /* now argv is set with first arg = argv[0] */ return(*argc - optind); /* number of nonoption args */ } int main(int argc, char *argv[]) { int narguments, length, transformed; int i; double *array = NULL, *freq = NULL, *warray = NULL; double ave, median, adev, mdev, sdev, var, skew, kurt, hrange, lrange; setrlimit(RLIMIT_CORE, 0); dfparams->distnum = 1; dfparams->isbeta = 1; dfparams->isneg = 0; dfparams->distindex = -1; dfparams->bootstrap = 1; dfparams->histo = 0; dfparams->transform = 1; dfparams->col = 0; dfparams->seed = -1; dfparams->p1 = 1.0; dfparams->p2 = 1.0; dfparams->distdev = -1; dfparams->randnum = 100; dfparams->mix = 0; dfparams->fixzeros = 0; dfparams->fixones = 0; //printf("\n###### %e\n", normal_sdf(5.0, 0.0, 1.0)); if(argc == 1) { Usage(); exit(EXIT_FAILURE); } narguments = ParseCmdLine(&argc, &argv); if (dfparams->seed == -1) dfparams->seed = (unsigned long) time(NULL); if (pdfparams != NULL) { if (dfparams->distindex == -1) dfparams->distindex = 0; printf("\n PDF %s(%f,%f,%f): %e \n\n", dist_name[dfparams->distindex], pdfparams[0], pdfparams[1], pdfparams[2], distpdf_func[dfparams->distindex](pdfparams[0], pdfparams[1], pdfparams[2])); free(pdfparams); exit(EXIT_SUCCESS); } else if (cdfparams != NULL) { if (dfparams->distindex == -1) dfparams->distindex = 0; printf("\n CDF %s(%f,%f,%f): %e \n\n", dist_name[dfparams->distindex], cdfparams[0], cdfparams[1], cdfparams[2], distcdf_func[dfparams->distindex](cdfparams[0], cdfparams[1], cdfparams[2])); free(cdfparams); exit(EXIT_SUCCESS); } else if (sdfparams != NULL) { if (dfparams->distindex == -1) dfparams->distindex = 0; printf("\n SDF %s(%f,%f,%f): %e \n\n", dist_name[dfparams->distindex], sdfparams[0], sdfparams[1], sdfparams[2], distsdf_func[dfparams->distindex](sdfparams[0], sdfparams[1], sdfparams[2])); free(sdfparams); exit(EXIT_SUCCESS); } else if (intparams != NULL) { if (dfparams->distindex == -1) dfparams->distindex = 0; printf("\n Int %s(%f,%f,%f,%f): %e \n\n", dist_name[dfparams->distindex], intparams[0], intparams[1], intparams[2], intparams[3], distint_func[dfparams->distindex](intparams[0], intparams[1], intparams[2], intparams[3])); free(intparams); exit(EXIT_SUCCESS); } else if (dfparams->distdev > -1) { PrintRandDist("tmpdist.txt", distdev_func[dfparams->distdev], dfparams->p1, dfparams->p2, dfparams->randnum, dfparams->seed); exit(EXIT_SUCCESS); } if (narguments == 1) { if (dfparams->histo == 0) { /* get data values from file */ array = getvals(argv[0], &length, dfparams->col); dfparams->length = length; if (length < 4) { fprintf(stderr, "\n You really can't fit anything with %d data points! \n", length); Usage(); exit(EXIT_FAILURE); } if (dfparams->fixzeros > 0) for (i = 0; i < length; ++i) if (array[i] <= 0.0) array[i] = DBL_EPSILON; if (dfparams->fixones > 0) for (i = 0; i < length; ++i) if (array[i] == 1.0) array[i] = 1.0 - DBL_EPSILON; warray = calloc((length+1), sizeof(double)); for (i = 0; i < length; ++i) warray[i] = array[i]; } else { /* data is arranged as a histogram */ FILE *listfile = NULL; int ch; listfile = fopen(argv[0], "r"); if (listfile == NULL) { fprintf(stderr, "\n ERROR69: cannot open first file \"%s\" \n", argv[0]); exit(EXIT_FAILURE); } length = 0; while(1) { ch = getc(listfile); if (ch == EOF || ch == '\n') ++length; if (ch == EOF) break; } array = calloc((length+1), sizeof(double)); warray = calloc((length+1), sizeof(double)); freq = calloc((length+1), sizeof(double)); length = gethistvals(listfile, array, freq, length); dfparams->length = length; for (i = 0; i < length; ++i) warray[i] = array[i]; fclose(listfile); } } else { fprintf(stderr, "\n ERROR00: Distribution file unspecified \n\n"); Usage(); exit(EXIT_FAILURE); } if (dfparams->distindex > -1) dfparams->distnum = 1; else dfparams->distnum = DISTNUM; diststats = malloc((dfparams->distnum) * sizeof(DistStats *)); for(i = 0; i < dfparams->distnum; ++i) diststats[i] = malloc(sizeof(DistStats)); if (dfparams->distindex == -1) { for(i = 0; i < dfparams->distnum; ++i) { strcpy(diststats[i]->dist_name, dist_name[i]); diststats[i]->distfit_func = distfit_func[i]; } } else { strcpy(diststats[0]->dist_name, dist_name[dfparams->distindex]); diststats[0]->distfit_func = distfit_func[dfparams->distindex]; } //PrintRandDist("tmpdist.txt", distdev_func[dfparams->distdev], dfparams->p1, dfparams->p2, dfparams->randnum, dfparams->seed); moments(array, length, &ave, &median, &adev, &mdev, &sdev, &var, &skew, &kurt, &hrange, &lrange); double **arrayp = &array; CalcEdgeworthVanHulleEntropy(arrayp, 1, length); printf("\n\nData average median ave dev med dev std dev variance skewness kurtosis\n"); printf( "---- ----------- ----------- ----------- ----------- ----------- ----------- ----------- -----------\n"); printf("%-5d % 11.3e % 11.3e % 11.3e % 11.3e % 11.3e % 11.3e % 11.3e % 11.3e\n", length, ave, median, adev, mdev, sdev, var, skew, kurt); printf("\n range \n"); printf("-------------------------- \n"); printf("% 11.3e to % 11.3e\n\n", lrange, hrange); CalcDistStats(array, length); if (dfparams->mix > 0) { double *mean = malloc(dfparams->mix * sizeof(double)); double *var = malloc(dfparams->mix * sizeof(double)); double *mixp = malloc(dfparams->mix * sizeof(double)); double omni_logL, mix_chi2, logL; omni_logL = DistFitMix(normal_pdf, normal_fit_w, normal_init_mix_params, array, length, dfparams->mix, mean, var, mixp); for(i = 0; i < dfparams->mix; ++i) printf(" \n Mix %3d: mean: % 11.3e var: % 11.3e MixP: % 9.6f", i+1, mean[i], var[i], mixp[i]); mix_chi2 = chi_sqr_adapt_mix(array, length, 0, &logL, mean, var, mixp, dfparams->mix, normal_pdf, normal_lnpdf, normal_int); printf("\nlogL:% 11.3f n:%5d AIC:% 11.3f chi^2:% 9.6f\n\n", omni_logL, length, omni_logL - 3 * dfparams->mix + 1, mix_chi2); free(mean); free(var); free(mixp); } /* do the bootstrap if so desired */ if (dfparams->distnum == 1 && dfparams->bootstrap > 1) { BootFit(diststats, dfparams->distindex, array, length, dfparams); } else if(dfparams->distnum == 1) { SingleDistFit(distfit_func, dfparams->distindex, dist_name[dfparams->distindex], diststats[0], array, length, dfparams); } else { for (i = 0; i < dfparams->transform; ++i) { transformed = TransformData(i, array, warray, length, dfparams->distnum); if (transformed == 0) continue; TestData(array, length); if (dfparams->histo == 1) { MultiHistFit(array, freq, length); } else { /* fit the data to each distribution */ MultiDistFit(distfit_func, dist_name, diststats, dfparams->distnum, array, length, dfparams); /* sort the results by AIC, best fits at top (most positive AIC) */ InsortDiststats(diststats, dfparams->distnum); /* Calcualte Akaike weights and Bayesian posterior probabilities */ CalcAkaike(diststats, dfparams->distnum); /* print out the final results */ PrintDistStats(diststats, dfparams->distnum); } } } free(array); free(warray); if (dfparams->histo == 1) free(freq); for(i = 0; i < dfparams->distnum; ++i) free(diststats[i]); free(diststats); return (EXIT_SUCCESS); } void TestData(const double *data, const int length) { int i; dfparams->isbeta = 1; dfparams->isneg = 0; dfparams->iszero = 0; for (i = 0; i < length; ++i) { if (data[i] > 1.0) { dfparams->isbeta = 0; break; } } for (i = 0; i < length; ++i) { if (data[i] == 0.0) { dfparams->isbeta = 0; dfparams->iszero = 1; break; } } for (i = 0; i < length; ++i) { if (data[i] < 0.0) { dfparams->isbeta = 0; dfparams->isneg = 1; break; } } } int TestDistVsData(const int ndist) { if (dist_beta[ndist] == 1 && dfparams->isbeta == 0) return(0); else if (dist_posdef[ndist] == 1 && dfparams->isneg == 1) return(0); else if (dist_nonneg[ndist] == 1 && dfparams->isneg == 1) return(0); else if (dist_posdef[ndist] == 1 && dfparams->iszero == 1) return(0); else if (dist_nonneg[ndist] == 1 && dfparams->iszero == 1) /* should return 1, but there are problems fitting data with zeros */ return(0); else return(1); } void PrintRandDist(char *fname, double (*dist_dev)(double param1, double param2, const gsl_rng *r2), double param1, double param2, int ndata, const unsigned long seed) { int i; double *array = NULL; char argstring[64]; FILE *tmpfile; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; gsl_rng_env_setup(); gsl_rng_default_seed = seed; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); array = malloc(ndata * sizeof(double)); for (i = 0; i < ndata; ++i) array[i] = dist_dev(param1, param2, r2); /* array[i] = uniform_dev(0, 1) * sin(uniform_dev(0, 1)); */ tmpfile = fopen(fname, "w"); sprintf(&argstring[0], "%% .%de\n", DBL_DIG+1); for (i = 0; i < ndata; ++i) fprintf(tmpfile, argstring, array[i]); fflush(NULL); fclose(tmpfile); free(array); gsl_rng_free(r2); } int TransformData(int transform, double *array, double *warray, int length, int distnum) { int j; switch(transform) { case 0: printf(" raw data:\n"); for (j = 0; j < length; ++j) array[j] = warray[j]; break; case 1: printf(" data^2:\n"); for (j = 0; j < length; ++j) array[j] = mysquare(warray[j]); break; case 2: printf(" exp(data):\n"); for (j = 0; j < length; ++j) array[j] = exp(warray[j]); break; case 3: printf(" cos(data):\n"); for (j = 0; j < length; ++j) array[j] = cos(warray[j]); break; case 4: for (j = 0; j < length; ++j) { if (warray[j] <= 0.0) return(0); else array[j] = sqrt(warray[j]); } printf(" sqrt(data):\n"); break; case 5: for (j = 0; j < length; ++j) { if (warray[j] <= 0.0) return(0); else array[j] = log(warray[j]); } printf(" log(data):\n"); break; } fflush(NULL); return(1); } void MultiHistFit(double *array, double *freq, int length) { double param1, param2, chisq, logL; chisq = gamma_histfit(array, freq, length, ¶m1, ¶m2, &logL); printf(" gamma >>> %11.3e %11.3e %11.3e %11.5f \n", param1, param2, chisq, logL/length); fflush(NULL); chisq = weibull_histfit(array, freq, length, ¶m1, ¶m2, &logL); printf(" weibull >>> %11.3e %11.3e %11.3e %11.5f \n", param1, param2, chisq, logL/length); fflush(NULL); chisq = exp_histfit(array, freq, length, ¶m1, ¶m2, &logL); param2 = 0.0; printf(" exp >>> %11.3e %11.3e %11.3e %11.5f \n", param1, param2, chisq, logL/length); fflush(NULL); } void BootFit(DistStats **diststats, int distindex, double *array, int length, DFParams *dfparams) { int i, j, k, m, bootstrap = dfparams->bootstrap; double *jackarray = NULL, *p = NULL; unsigned int *weights = NULL; double param1, param2, chisq, logL, AIC, BIC; double param1_2, param2_2, logL_2, AIC_2, BIC_2; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); weights = calloc(length, sizeof(unsigned int)); p = calloc(length, sizeof(double)); jackarray = calloc(length, sizeof(double)); for (i = 0; i < length; ++i) p[i] = 1.0 / length; param1_2 = param2_2 = logL_2 = AIC_2 = BIC_2 = 0.0; for (i = 0; i < dfparams->bootstrap; ++i) { if (i > 0) //multinomial_eqdev(length, (1.0 / length), weights, length); gsl_ran_multinomial (r2, length, length, p, weights); j = k = 0; while(j < length && k < length) { for (m = 0; m < weights[k]; ++m, ++j) jackarray[j] = array[k]; ++k; } param1 = param2 = chisq = logL = AIC = BIC = 0.0; chisq = diststats[0]->distfit_func(jackarray, length, ¶m1, ¶m2, &logL); if (j < 13) { AIC = logL - ((2.0 * length) / (length - 3.0)); BIC = logL - 2.0 * log(length); } else { AIC = logL - (length / (length - 2.0)); BIC = logL - log(length); } diststats[0]->param1 += param1; diststats[0]->param2 += param2; diststats[0]->chisq += chisq; diststats[0]->logL += logL; diststats[0]->logLper += (logL / (double) length); diststats[0]->AIC += AIC; diststats[0]->BIC += BIC; param1_2 += mysquare(param1); param2_2 += mysquare(param2); logL_2 += mysquare(logL); AIC_2 += mysquare(AIC); BIC_2 += mysquare(BIC); } /* method of moments determination of variances and std devs (1st and 2nd raw sample moments) */ param1_2 = sqrt(param1_2/ (double) bootstrap - mysquare(diststats[0]->param1/ (double) bootstrap)) ; param2_2 = sqrt(param2_2 / (double) bootstrap - mysquare(diststats[0]->param2 / (double) bootstrap)); logL_2 = sqrt(logL_2 / (double) bootstrap - mysquare(diststats[0]->logL / (double) bootstrap)); AIC_2 = sqrt(AIC_2 / (double) bootstrap - mysquare(diststats[0]->AIC / (double) bootstrap)); BIC_2 = sqrt(BIC_2 / (double) bootstrap - mysquare(diststats[0]->BIC / (double) bootstrap)); diststats[0]->param1 /= (double) bootstrap; diststats[0]->param2 /= (double) bootstrap; diststats[0]->chisq /= (double) bootstrap; diststats[0]->logL /= (double) bootstrap; diststats[0]->logLper /= (double) bootstrap; diststats[0]->AIC /= (double) bootstrap; diststats[0]->BIC /= (double) bootstrap; printf(" seed = %lu \n", dfparams->seed); fflush(NULL); PrintDistStats(diststats, 1); diststats[0]->param1 = param1_2; diststats[0]->param2 = param2_2; diststats[0]->chisq = 0.0; diststats[0]->logL = logL_2; diststats[0]->logLper = logL_2 / (double) length; diststats[0]->AIC = AIC_2; diststats[0]->BIC = BIC_2; strcpy(diststats[0]->dist_name, "SD"); PrintDistSD(diststats); free(weights); free(jackarray); free(p); gsl_rng_free(r2); } void SingleDistFit(DistFit *distfit_func, int distindex, char *dist_name, DistStats *diststats, double *array, int length, DFParams *dfparams) { double param1, param2, chisq, logLper, logL, AIC, BIC; param1 = param2 = chisq = logLper = logL = AIC = BIC = 0.0; strcpy(diststats->dist_name, dist_name); if (TestDistVsData(distindex) == 0) return; chisq = distfit_func[distindex](array, length, ¶m1, ¶m2, &logL); logLper = logL / (double) length; if (chisq == -1.0) diststats->AIC = -DBL_MAX; if (dist_pnum[distindex] == 2) { AIC = logL - ((2.0 * length) / (length - 3.0)); BIC = logL - 2.0 * log(length); } else if (dist_pnum[distindex] == 1) { AIC = logL - (length / (length - 2.0)); BIC = logL - log(length); } if (fabs(chisq) > 1e6) chisq = DBL_MAX; if (logLper < -1e7) logLper = -DBL_MAX; if (logL < -1e11) logL = -DBL_MAX; if (AIC < -1e11) AIC = -DBL_MAX; if (BIC < -1e11) BIC = -DBL_MAX; diststats->param1 = param1; diststats->param2 = param2; diststats->chisq = chisq; diststats->logL = logL; diststats->logLper = logLper; diststats->AIC = AIC; diststats->BIC = BIC; } void MultiDistFit(DistFit *distfit_func, char dist_name[][32], DistStats **diststats, int distnum, double *array, int length, DFParams *dfparams) { int j; double param1, param2, chisq, logLper, logL, AIC, BIC; for (j = 0; j < distnum; ++j) { param1 = param2 = chisq = logLper = logL = AIC = BIC = 0.0; strcpy(diststats[j]->dist_name, dist_name[j]); if (TestDistVsData(j) == 0) continue; /* printf("\n Fitting %s ...\n", dist_name[j]); */ /* fflush(NULL); */ chisq = distfit_func[j](array, length, ¶m1, ¶m2, &logL); logLper = logL / (double) length; if (dist_pnum[j] == 2) { AIC = logL - ((2.0 * length) / (length - 3.0)); BIC = logL - 2.0 * log(length); } else if (dist_pnum[j] == 1) { AIC = logL - (length / (length - 2.0)); BIC = logL - log(length); } if (logLper < -1e7) logLper = -DBL_MAX; if (logL < -1e11) logL = -DBL_MAX; if (AIC < -1e11) AIC = -DBL_MAX; if (BIC < -1e11) BIC = -DBL_MAX; diststats[j]->param1 = param1; diststats[j]->param2 = param2; diststats[j]->chisq = chisq; diststats[j]->logL = logL; diststats[j]->logLper = logLper; diststats[j]->AIC = AIC; diststats[j]->BIC = BIC; if (!isfinite(diststats[j]->AIC)) diststats[j]->AIC = -DBL_MAX; if (!isfinite(diststats[j]->BIC)) diststats[j]->BIC = -DBL_MAX; if (!isfinite(diststats[j]->logL)) diststats[j]->logL = -DBL_MAX; if (!isfinite(diststats[j]->logLper)) diststats[j]->logLper = -DBL_MAX; if (!isfinite(diststats[j]->chisq)) diststats[j]->chisq = DBL_MAX; if (chisq == -1.0) diststats[j]->AIC = -DBL_MAX; } } void CalcAkaike(DistStats **diststats, int distnum) { double wtsum, largest; int i; largest = -DBL_MAX; for(i = 0; i < distnum; ++i) { if (TestDistVsData(i) == 0) continue; if (largest < diststats[i]->AIC) largest = diststats[i]->AIC; } wtsum = 0.0; for(i = 0; i < distnum; ++i) { if (TestDistVsData(i) == 0) continue; /* if(diststats[i]->AIC == -DBL_MAX || diststats[i]->chisq < 0.0) continue; */ diststats[i]->akaikewt = exp(diststats[i]->AIC - largest); //printf("\nweight[%d]:%e %e %e", i, diststats[i]->akaikewt, largest, diststats[i]->AIC); if (!isfinite(diststats[i]->akaikewt)) diststats[i]->akaikewt = 0.0; wtsum += diststats[i]->akaikewt; } for(i = 0; i < distnum; ++i) { if (TestDistVsData(i) == 0) continue; /* if(diststats[i]->AIC == -DBL_MAX || diststats[i]->chisq < 0.0) diststats[i]->bayesprob = 0.0; else */ diststats[i]->bayesprob = diststats[i]->akaikewt / wtsum; } } void PrintDistStats(DistStats **diststats, int distnum) { int i, idist, tst; printf(" Distribution param1 param2 chi^2 logL/num logL AIC BIC bayes \n"); printf(" ------------ ----------- ----------- --------- ------------ -------------- -------------- -------------- ------ \n"); fflush(NULL); for(idist = 0; idist < distnum; ++idist) { i = distsort[idist]; tst = TestDistVsData(i); if (tst == 0) continue; if(diststats[i]->AIC == -DBL_MAX || diststats[i]->chisq < 0.0) continue; if (fabs(diststats[i]->chisq) > 1e6) diststats[i]->chisq = DBL_MAX; if (diststats[i]->logLper < -1e7) diststats[i]->logLper = -DBL_MAX; if (diststats[i]->logL < -1e11) diststats[i]->logL = -DBL_MAX; if (diststats[i]->AIC < -1e11) diststats[i]->AIC = -DBL_MAX; if (fabs(diststats[i]->chisq) < 1e6) { printf(" %-12s %11.3e %11.3e %9.2f %12.3f %14.1f %14.1f %14.1f %6.3f\n", diststats[i]->dist_name, diststats[i]->param1, diststats[i]->param2, diststats[i]->chisq, diststats[i]->logLper, diststats[i]->logL, diststats[i]->AIC, diststats[i]->BIC, diststats[i]->bayesprob); } else { printf(" %-12s %11.3e %11.3e %9.9s %12.3f %14.1f %14.1f %14.1f %6.3f\n", diststats[i]->dist_name, diststats[i]->param1, diststats[i]->param2, "BIG", diststats[i]->logLper, diststats[i]->logL, diststats[i]->AIC, diststats[i]->BIC, diststats[i]->bayesprob); } fflush(NULL); } printf("\n * broken \n\n"); fflush(NULL); } void PrintDistSD(DistStats **diststats) { printf(" %-12s %11.3e %11.3e %12.3f %14.1f %14.1f %14.1f ", diststats[0]->dist_name, diststats[0]->param1, diststats[0]->param2, diststats[0]->logLper, diststats[0]->logL, diststats[0]->AIC, diststats[0]->BIC); fflush(NULL); printf("\n"); fflush(NULL); } /* big to little, reverse of the usual sort */ void InsortDiststats_old(DistStats **diststats, int distnum) { int i, j; DistStats *temp; for (i = 0; i < distnum; ++i) distsort[i] = i; for (i = 1; i < distnum; ++i) { j = i; temp = diststats[j]; while ((j > 0) && (diststats[j-1]->AIC < temp->AIC)) { diststats[j] = diststats[j-1]; j--; } diststats[j] = temp; } } void InsortDiststats(DistStats **diststats, int distnum) { int i, j, tmpj; double tempAIC; for (i = 0; i < distnum; ++i) distsort[i] = i; for (i = 1; i < distnum; ++i) { j = i; tempAIC = diststats[distsort[j]]->AIC; tmpj = distsort[j]; while ((j > 0) && (diststats[distsort[j-1]]->AIC < tempAIC)) { distsort[j] = distsort[j-1]; j--; } distsort[j] = tmpj; } /* for (i = 0; i < distnum; ++i) */ /* printf("\n %3d %3d %e", i, distsort[i], diststats[distsort[i]]->AIC); */ /* */ /* exit(0); */ } void printlist(double *list, int length) { int i; for (i=0; i < length; ++i) printf("\n %7.4e", list[i]); putchar('\n'); fflush(NULL); } void Usage(void) { fputc('\n', stderr); fprintf(stderr, "distfit v. %s\n", VERSION); fprintf(stderr, "Maximum Likelihood fitting of statistical distributions to data \n\n"); fprintf(stderr, "Usage: \n"); fprintf(stderr, "distfit [-bcdDnpCIPSstv] \n\n"); fprintf(stderr, "distfile should contain values in columns separated by whitespace \n\n"); fprintf(stderr, " -b {# bootstrap replicates} -- # of bootstrap replicates \n"); fprintf(stderr, " -c {column #} -- which data column to read (max = 16) \n"); fprintf(stderr, " -d {distribution} -- to fit a specific distribution, use w/ -bCIPS \n"); fprintf(stderr, " {0} Normal (def), (1) Laplace, (2) EVD, (3) Logistic, \n"); fprintf(stderr, " (4) Cauchy, (5) Uniform, (6) Weibull, (7) Gamma, \n"); fprintf(stderr, " (8) ChiSqrGen, (9) Lognormal, (10) InvGamma, (11) InvGauss, \n"); fprintf(stderr, " (12) RecInvGauss, (13) Pareto, (14) Exp, (15) InvChiSqr, \n"); fprintf(stderr, " (16) ChiSqr, (17) Chi, (18) Rayleigh (19) Rice, \n"); fprintf(stderr, " (20) Maxwell, (21) Beta, (22) BetaSymm, (23) BetaPrime \n"); fprintf(stderr, " -D {distribution} -- distribution to simulate, use w/ -np \n"); fprintf(stderr, " -m {# of mixtures} -- fit a normal mixture distribution \n"); fprintf(stderr, " -n {# replicates} -- number of variates to simulate \n"); fprintf(stderr, " -p {p1:p2} -- two parameters for a specified distribution (ran # gen) \n"); fprintf(stderr, " -C {x:p1:p2} -- Calculate CDF for x and params p1 and p2 \n"); fprintf(stderr, " (e.g., loc and scale) for distribution specified with -d \n"); fprintf(stderr, " -I {x:y:p1:p2} -- Integrate PDF betwee x and y, params p1 and p2 \n"); fprintf(stderr, " -P {x:p1:p2} -- Calculate PDF for x and params p1 and p2 \n"); fprintf(stderr, " -S {x:p1:p2} -- Calculate SDF for x and params p1 and p2 \n"); fprintf(stderr, " -s {seed} -- specify a random seed, must be an integer \n"); fprintf(stderr, " -t -- do a series of simple data transformations and refit \n"); fprintf(stderr, " -z -- \"fix\" zeros by setting to DBL_EPSILON (%e) \n", DBL_EPSILON); fprintf(stderr, " -o -- \"fix\" ones by setting to 1.0 - DBL_EPSILON \n"); fprintf(stderr, " -v -- version \n"); fprintf(stderr, " * broken \n\n"); fflush(NULL); } void Version(void) { fprintf(stderr, "\n \'distfit\' version %s compiled on %s %s\n by user %s with machine \"%s\" \n", VERSION, __DATE__, __TIME__, getenv("USER"), getenv("HOST")); fflush(NULL); } int gethistvals(FILE *listfile, double *data, double *freq, int length) { int i; char line[512]; rewind(listfile); i = 0; while(fgets(line, 512, listfile) != NULL && i < length) { sscanf(line, "%le %le", &data[i], &freq[i]); ++i; } length = i; data[length] = freq[length] = DBL_MAX; /* sentinel required for quicksort */ /* for (i = 0; i < length; ++i) */ /* printf("\n%4d %lf %lf", i, data[i], freq[i]); */ return(length); } double *getvals(char *listfile_name, int *length, int column) { int i, numscanned, numvals; FILE *listfile = NULL; double *array = NULL; char columns[16][512]; char line[512], *comment; int ch; listfile = fopen(listfile_name, "r"); if (listfile == NULL) { fprintf(stderr, "\n ERROR69: cannot open first file \"%s\" \n", listfile_name); exit(EXIT_FAILURE); } *length = 0; while(1) { ch = getc(listfile); if (ch == EOF || ch == '\n') ++(*length); if (ch == EOF) break; } array = calloc((*length + 1), sizeof(double)); rewind(listfile); i = 0; while(fgets(line, 512, listfile) != NULL && i < *length) { if (line[0] == '#') { --(*length); continue; } comment = strchr(line, '#'); if (comment != NULL) *comment = '\0'; /* numscanned = sscanf(line, "%le %le %le %le %le %le %le %le %le %le %le %le %le %le %le %le", */ /* &columns[0], &columns[1], &columns[2], &columns[3], */ /* &columns[4], &columns[5], &columns[6], &columns[7], */ /* &columns[8], &columns[9], &columns[10], &columns[11], */ /* &columns[12], &columns[13], &columns[14], &columns[15]); */ numscanned = sscanf(line, "%s %s %s %s %s %s %s %s %s %s %s %s %s %s %s %s", &columns[0][0], &columns[1][0], &columns[2][0], &columns[3][0], &columns[4][0], &columns[5][0], &columns[6][0], &columns[7][0], &columns[8][0], &columns[9][0], &columns[10][0], &columns[11][0], &columns[12][0], &columns[13][0], &columns[14][0], &columns[15][0]); numvals = sscanf(&columns[column][0], "%le", &array[i]); //array[i] = columns[column]; /* printf("\n %d \n", numscanned); */ if(numvals < 1 || !isfinite(array[i]) || array[i] == DBL_MAX || array[i] == -DBL_MAX || numscanned <= column) { --(*length); continue; } else { ++i; } } *length = i; array[*length] = DBL_MAX; /* sentinel required for quicksort */ fclose(listfile); return(array); } /* The following functions are used for mixture model analysis */ static void CalcProbs(DistPDF distpdf, const double *x, double **probs, const int n, const double *mixp, const int mixn, const double *mean, const double *var) { int i, j; double sump; for (i = 0; i < n; ++i) { sump = 0.0; for (j = 0; j < mixn; ++j) { probs[j][i] = mixp[j] * distpdf(x[i], mean[j], var[j]); sump += probs[j][i]; } for (j = 0; j < mixn; ++j) probs[j][i] /= sump; } /* for (i = 0; i < n; ++i) */ /* printf("\n%3d %f", i, probs[0][i]); */ } static void CalcMixProbs(double **probs, const int n, double *mixp, const int mixn) { int i, j; for (j = 0; j < mixn; ++j) { mixp[j] = 0.0; for (i = 0; i < n; ++i) mixp[j] += probs[j][i]; mixp[j] /= n; } } static void InitMixProbs(double **probs, double *mixp, const int n, const int mixn) { int i, j; double sum; for (i = 0; i < mixn; ++i) { probs[i] = malloc(n * sizeof(double)); memsetd(probs[i], 1.0 / mixn, n); mixp[i] = 1.0 / mixn; } for (i = 0; i < n; ++i) { sum = 0.0; for (j = 0; j < mixn; ++j) sum += probs[j][i]; for (j = 0; j < mixn; ++j) probs[j][i] /= sum; } } static double CalcOmniLogL(DistPDF distpdf, const double *x, const int n, const int mixn, double *mean, double *var, double *mixp) { int i, j; double omni_logL, sum; omni_logL = 0.0; for (i = 0; i < n; ++i) { sum = 0.0; for (j = 0; j < mixn; ++j) sum += mixp[j] * distpdf(x[i], mean[j], var[j]); omni_logL += log(sum); } return(omni_logL); } double DistFitMix(DistPDF distpdf, DistFitW distfitw, InitMixParams distinit, const double *x, const int n, const int mixn, double *param1, double *param2, double *mixp) { double omni_logL, logL; double **probs = malloc(mixn * sizeof(double *)); double *oldprobs = malloc(n * sizeof(double)); int i, j, maxiters = 50000; double tol = 1e-9; InitMixProbs(probs, mixp, n, mixn); distinit(x, n, mixn, param1, param2); for (i = 0; i < maxiters; ++i) { memcpy(oldprobs, probs[0], n * sizeof(double)); for (j = 0; j < mixn; ++j) printf("%5d:%-2d % f % f % f\n", i, j, param1[j], param2[j], mixp[j]); CalcProbs(distpdf, x, probs, n, mixp, mixn, param1, param2); CalcMixProbs(probs, n, mixp, mixn); for (j = 0; j < mixn; ++j) distfitw(x, n, probs[j], ¶m1[j], ¶m2[j], &logL); if (VecEq(oldprobs, probs[0], n, tol) == 1 && i > 4) break; } for (i = 0; i < n; ++i) { printf("\n## %3d", i+1); for (j = 0; j < mixn; ++j) printf(" % f", probs[j][i]); printf(" % f", x[i]); } putchar('\n'); omni_logL = CalcOmniLogL(distpdf, x, n, mixn, param1, param2, mixp); for (i = 0; i < mixn; ++i) free(probs[i]); free(probs); free(oldprobs); return(omni_logL); } theseus_src/distfit.h000644 000765 000765 00000117644 12153671503 016354 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #ifndef BETAPRIME_DIST_SEEN #define BETAPRIME_DIST_SEEN #include #include double betaprime_dev(const double a, const double b, const gsl_rng *r2); double betaprime_pdf(const double x, const double a, const double b); double betaprime_lnpdf(const double x, const double a, const double b); double betaprime_cdf(const double x, const double a, const double b); double betaprime_sdf(const double x, const double a, const double b); double betaprime_int(const double x, const double y, const double a, const double b); //double //betaprime_logL(const double a, const double b); double betaprime_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif #ifndef EVD_FIT_SEEN #define EVD_FIT_SEEN double EVD_dev(const double mu, const double lambda, const gsl_rng *r2); double EVD_pdf(const double x, const double mu, const double lambda); double EVD_lnpdf(const double x, const double mu, const double lambda); double EVD_cdf(const double x, const double mu, const double lambda); double EVD_sdf(const double x, const double mu, const double lambda); double EVD_int(const double x, const double y, const double mu, const double lambda); void Lawless416(const double *x, const int n, const double lambda, double *ret_f, double *ret_df); double EVD_fit(const double *x, const int n, double *rmu, double *rlambda, double *prob); #endif #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef BETA_DIST_SEEN #define BETA_DIST_SEEN double beta_dev(const double a, const double b, const gsl_rng *r2); double beta_pdf(const double x, const double a, const double b); double beta_lnpdf(const double x, const double a, const double b); double beta_cdf(const double x, const double a, const double b); double beta_sdf(const double x, const double a, const double b); double beta_int(const double x, const double y, const double a, const double b); double beta_logL(const double a, const double b); double beta_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif #ifndef BETASYM_DIST_SEEN #define BETASYM_DIST_SEEN double betasym_dev(const double a, const double b, const gsl_rng *r2); double betasym_pdf(const double x, const double a, const double b); double betasym_lnpdf(const double x, const double a, const double b); double betasym_cdf(const double x, const double a, const double b); double betasym_sdf(const double x, const double a, const double b); double betasym_int(const double x, const double y, const double a, const double b); double betasym_logL(const double a, const double b); double betasym_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif #ifndef BIMULTINOM_SEEN #define BIMULTINOM_SEEN double binomialdev(double pp, int n); void multinomialdev(int n, int dim, double *p, double *x); void multinomial_eqdev(int n, double p, double *x, int dim); #endif #ifndef BINOMIAL_DIST_SEEN #define BINOMIAL_DIST_SEEN double binomial_dev(const double n, const double p, const gsl_rng *r2); double binomial_pdf(const double x, const double n, const double p); double binomial_lnpdf(const double x, const double n, const double p); double binomial_cdf(const double x, const double n, const double p); double binomial_sdf(const double x, const double n, const double p); double binomial_int(const double x, const double y, const double n, const double p); double binomial_logL(const double n, const double p); double binomial_fit(const double *x, const int num, double *n, double *p, double *prob); #endif #ifndef CAUCHY_SEEN #define CAUCHY_SEEN double cauchy_dev(const double a, const double b, const gsl_rng *r2); double cauchy_pdf(const double x, const double a, const double b); double cauchy_lnpdf(const double x, const double a, const double b); double cauchy_cdf(const double x, const double a, const double b); double cauchy_sdf(const double x, const double a, const double b); double cauchy_int(const double x, const double y, const double a, const double b); double cauchy_logL(const double a, const double b); double cauchy_fit(const double *x, const int n, double *ra, double *rb, double *logL); void evalcauchyML(const double *x, const int n, double *params, double *fvec, double **fjac); int mnewt_cauchyML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf); #endif #ifndef CHI_DIST_SEEN #define CHI_DIST_SEEN double chi_dev(const double nu, const double nullp, const gsl_rng *r2); double chi_pdf(const double x, const double nu, const double nullp); double chi_lnpdf(const double x, const double nu, const double nullp); double chi_cdf(const double x, const double nu, const double nullp); double chi_sdf(const double x, const double nu, const double nullp); double chi_int(const double x, const double y, const double nu, const double nullp); double chi_logL(const double nu, const double nullval); void evalchiML(const double logterm, const double nu, double *fx, double *dfx); double chi_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif #ifndef CHISQR_DIST_SEEN #define CHISQR_DIST_SEEN double chisqr_dev(const double nu, const double nullval, const gsl_rng *r2); double chisqr_pdf(const double x, const double nu, const double nullval); double chisqr_lnpdf(const double x, const double nu, const double nullval); double chisqr_cdf(const double x, const double nu, const double nullval); double chisqr_sdf(const double x, const double nu, const double nullval); double chisqr_int(const double x, const double y, const double nu, const double nullval); double chisqr_logL(const double nu, const double nullval); void evalchisqrML(const double logterm, const double nu, double *fx, double *dfx); double chisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif #ifndef CHISQRGEN_DIST_SEEN #define CHISQRGEN_DIST_SEEN double chisqrgen_dev(const double nu, const double lambda, const gsl_rng *r2); double chisqrgen_pdf(const double x, const double nu, const double lambda); double chisqrgen_lnpdf(const double x, const double nu, const double lambda); double chisqrgen_cdf(const double x, const double nu, const double lambda); double chisqrgen_sdf(const double x, const double nu, const double lambda); double chisqrgen_int(const double x, const double y, const double nu, const double lambda); double chisqrgen_logL(const double nu, const double lambda); double chisqrgen_fit(const double *data, const int num, double *nu, double *lambda, double *prob); #endif #ifndef EXP_DIST_SEEN #define EXP_DIST_SEEN double exp_dev(const double mu, const double nullp, const gsl_rng *r2); double exp_pdf(const double x, const double mu, const double nullp); double exp_lnpdf(const double x, const double mu, const double nullp); double exp_cdf(const double x, const double mu, const double nullp); double exp_sdf(const double x, const double mu, const double nullp); double exp_int(const double x, const double y, const double mu, const double nullp); double exp_fit(const double *x, const int n, double *mu, double *nullp, double *prob); double exp_histfit(double *x, double *freq, int n, double *mu, double *nullp, double *logL); #endif #ifndef GAMMA_DIST_SEEN #define GAMMA_DIST_SEEN double gamma_dev(const double a, const double b, const gsl_rng *r2); double gamma_int_dev(const unsigned int a); double gamma_large_dev(const double a); double gamma_frac_dev(const double a); double gamma_pdf(const double x, const double a, const double b); double gamma_lnpdf(const double x, const double b, const double c); double gamma_cdf(const double x, const double a, const double b); double gamma_sdf(const double x, const double a, const double b); double gamma_int(const double x, const double y, const double a, const double b); double gamma_logL(const double b, const double c); double lngamma(const double xx); double gamma_MMfit(const double *data, const int num, double *alpha, double *theta, double *prob); double gamma_Stacyfit(const double *data, const int num, double *b, double *c, double *logL); double gamma_fit(const double *data, const int num, double *alpha, double *theta, double *logL); void gamma_fit_no_stats(const double *data, const int num, double *b, double *c); double gamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL); double gamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL); double gamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double gamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double gamma_histfit(double *data, double *freq, int num, double *b, double *c, double *logL); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); #endif #ifndef INVCHISQR_DIST_SEEN #define INVCHISQR_DIST_SEEN double invchisqr_dev(const double nu, const double nullval, const gsl_rng *r2); double invchisqr_pdf(const double x, const double nu, const double nullval); double invchisqr_lnpdf(const double x, const double nu, const double nullval); double invchisqr_cdf(const double x, const double nu, const double nullval); double invchisqr_sdf(const double x, const double nu, const double nullval); double invchisqr_int(const double x, const double y, const double nu, const double nullval); void evalinvchisqrML(const double logterm, const double nu, double *fx, double *dfx); double invchisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif #ifndef INVGAMMA_DIST_SEEN #define INVGAMMA_DIST_SEEN double invgamma_dev(const double b, const double c, const gsl_rng *r2); double invgamma_pdf(const double x, const double b, const double c); double invgamma_lnpdf(const double x, const double b, const double c); double invgamma_cdf(const double x, const double b, const double c); double invgamma_sdf(const double x, const double b, const double c); double invgamma_int(const double x, const double y, const double b, const double c); double invgamma_logL(const double *data, const int num, const double b, const double c); double invgamma_fit(const double *data, const int num, double *b, double *c, double *logL); double ExpXn(const double b, const double c, const double n); double ExpLogXn(const double b, const double c, const double n); double ExpInvXn(const double b, const double c, const double xn1); double invgamma_EMsmall_fit(const double *data, const int num, const int missing, double *b, double *c, double *logL); double invgamma_bayes_fit(const double *data, const int num, double *b, double *c, double *logL); double invgamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL); double invgamma_fixed_c_EM_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fixed_c_ML_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fixed_c_EM_fit_bayes(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL); double invgamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double invgamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double invgamma_mode_fit(const double *data, const int num, double *b, double *c, const double mode, double *logL); double invgamma_eq_bc_fit(const double *data, const int num, double *b, double *c, double *logL, int init); #endif #ifndef INVGAUSS_SEEN #define INVGAUSS_SEEN double invgauss_dev(const double h, const double b, const gsl_rng *r2); double invgauss_pdf(const double x, const double ave, const double lambda); double invgauss_lnpdf(const double x, const double ave, const double lambda); double invgauss_cdf(const double x, const double ave, const double lambda); double invgauss_sdf(const double x, const double ave, const double lambda); double invgauss_int(const double x, const double y, const double ave, const double lambda); double invgauss_fit(const double *data, const int num, double *ave, double *lambda, double *prob); #endif #ifndef LAPLACE_DIST_SEEN #define LAPLACE_DIST_SEEN double laplace_dev(const double mean, const double scale, const gsl_rng *r2); double laplace_pdf(const double x, const double mean, const double scale); double laplace_lnpdf(const double x, const double mean, const double scale); double laplace_cdf(const double x, const double mean, const double scale); double laplace_sdf(const double x, const double mean, const double scale); double laplace_int(const double x, const double y, const double mean, const double scale); double laplace_logL(const double mean, const double scale); double laplace_fit(const double *x, const int n, double *mean, double *scale, double *prob); #endif #ifndef LOGISTIC_SEEN #define LOGISTIC_SEEN double logistic_dev(const double a, const double b, const gsl_rng *r2); double logistic_pdf(const double x, const double a, const double b); double logistic_lnpdf(const double x, const double a, const double b); double logistic_cdf(const double x, const double a, const double b); double logistic_sdf(const double x, const double a, const double b); double logistic_int(const double x, const double y, const double a, const double b); double logistic_logL(const double a, const double b); double logistic_fit(const double *x, const int n, double *ra, double *rb, double *logL); void evallogisticML(const double *x, const int n, double *params, double *fvec, double **fjac); void mnewt_logisticML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf); double sech(const double d); #endif #ifndef LOGNORMAL_SEEN #define LOGNORMAL_SEEN #if defined(__linux__) || defined(__GLIBC__) extern double erf(double x); #endif double lognormal_dev(const double zeta, const double sigma, const gsl_rng *r2); double lognormal_pdf(const double x, const double zeta, const double sigma); double lognormal_lnpdf(const double x, const double zeta, const double sigma); double lognormal_cdf(const double x, const double zeta, const double sigma); double lognormal_sdf(const double x, const double zeta, const double sigma); double lognormal_int(const double x, const double y, const double zeta, const double sigma); double lognormal_logL(const double zeta, const double sigma); double lognormal_fit(const double *data, const int num, double *zeta, double *sigma, double *prob); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MAXWELL_SEEN #define MAXWELL_SEEN double maxwell_dev(const double alpha, const double nullv, const gsl_rng *r2); double maxwell_pdf(const double x, const double alpha, const double nullv); double maxwell_lnpdf(const double x, const double alpha, const double nullv); double maxwell_cdf(const double x, const double alpha, const double nullv); double maxwell_sdf(const double x, const double alpha, const double nullv); double maxwell_int(const double x, const double y, const double alpha, const double nullv); double maxwell_logL(const double alpha, const double nullv); double maxwell_fit(const double *data, const int num, double *alpha, double *nullv, double *prob); #endif #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef NEGBINOM_DIST_SEEN #define NEGBINOM_DIST_SEEN double negbinom_dev(const double a, const double p, const gsl_rng *r2); double negbinom_pdf(const double x, const double a, const double p); double negbinom_lnpdf(const double x, const double a, const double p); double negbinom_cdf(const double x, const double a, const double p); double negbinom_sdf(const double x, const double a, const double p); double negbinom_int(const double x, const double y, const double a, const double p); double negbinom_logL(const double a, const double p); double negbinom_fit(const double *x, const int num, double *a, double *p, double *prob); #endif #ifndef NORMAL_DIST_SEEN #define NORMAL_DIST_SEEN double normal_dev(const double mu, const double var, const gsl_rng *r2); double normal_pdf(const double x, const double mean, const double var); double normal_lnpdf(const double x, const double mean, const double var); double normal_cdf(const double x, const double mean, const double var); double normal_sdf(const double x, const double mean, const double var); double normal_int(const double x, const double y, const double mean, const double var); double normal_logL(const double mean, const double var); double normal_fit(const double *x, const int n, double *mean, double *var, double *prob); double normal_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL); void normal_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var); #endif #ifndef PARETO_DIST_SEEN #define PARETO_DIST_SEEN double pareto_dev(const double a, const double c, const gsl_rng *r2); double pareto_pdf(const double x, const double a, const double c); double pareto_lnpdf(const double x, const double a, const double c); double pareto_cdf(const double x, const double a, const double c); double pareto_sdf(const double x, const double a, const double c); double pareto_int(const double x, const double y, const double a, const double c); double pareto_logL(const double a, const double c); double pareto_fit(const double *data, const int num, double *a, double *c, double *prob); #endif #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif #ifndef RECINVGAUSS_SEEN #define RECINVGAUSS_SEEN double recinvgauss_pdf(const double x, const double mean, const double lambda); double recinvgauss_lnpdf(const double x, const double mean, const double lambda); double recinvgauss_cdf(const double x, const double mean, const double lambda); double recinvgauss_sdf(const double x, const double mean, const double lambda); double recinvgauss_int(const double x, const double y, const double mean, const double lambda); double recinvgauss_dev(const double mu, const double lam, const gsl_rng *r2); double recinvgauss_fit(const double *data, const int num, double *mean, double *lambda, double *logL); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); #endif #ifndef STATISTICS_SEEN #define STATISTICS_SEEN double RoundInt(const double x); double average(const double *data, const int dim); double Variance(const double *data, const int dim, const double mean); double VarVariance(const double *data, const int ddim, const int sdim); int moments(const double *data, const int dim, double *ave, double *median, double *adev, double *mdev, double *sdev, double *var, double *skew, double *kurt, double *hrange, double *lrange); double chi_sqr_adapt(const double *data, const int num, int nbins, double *logL, const double ave, const double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double chi_sqr_adapt_mix(const double *data, const int num, int nbins, double *logL, const double *p1, const double *p2, const double *mixp, const int nmix, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double dist_logL(double (*dist_lnpdf)(const double x, const double param1, const double param2), const double param1, const double param2, const double *data, const int num); double chi_sqr_hist(double *data, double *freq, int num, double *logL, double ave, double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double chi_sqr_one(double *data, int num, int nbins, double *prob, double ave, double lambda, double (*dist)(double x, double param1, double param2)); int dblcmp(const void *dbl1, const void *dbl2); int dblcmp_rev(const void *dbl1, const void *dbl2); double normal_dist(double x); double probks(double alam); double kstwo(double *data1, int n1, double *data2, int n2); double ksone(double *data, int n, double (*func)(double)); double probks_dw(double ksd, int em); void mMultiply(double *A, double *B, double *C, int m); void mPower(double *A, int eA, double *V, int *eV, int m, int n); double KS(double d, int n); double F_prob(int dn, int dd, double fr); double L504(int a, double f, int b, int iv); double L401(int a, double f, int b, int iv); double nlogn(double n); double Factorial(long unsigned int N); double Combination(double N, double M); double LnCombinationStirling(double N, double M); double MultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses); double LnMultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses); double Binomial_P(long unsigned int n, long unsigned int m, double p); double Multinomial_P(long unsigned int tries, long unsigned int *wins, double *p, int classes); double Multinomial_UpTail(long unsigned int tries, long unsigned int *wins, double *p, int classes); void insort_multinom(double *rank, double *prob, long unsigned int *wins, int nclasses); double Binomial_sum(long unsigned int n, long unsigned int m, double p); double student_t(double t, double df); double stdnormal(void); #endif #ifndef RAYLEIGH_DIST_SEEN #define RAYLEIGH_DIST_SEEN #include #include double rayleigh_dev(const double a, const double b, const gsl_rng *r2); double rayleigh_pdf(const double x, const double a, const double b); double rayleigh_lnpdf(const double x, const double a, const double b); double rayleigh_cdf(const double x, const double a, const double b); double rayleigh_sdf(const double x, const double a, const double b); double rayleigh_int(const double x, const double y, const double a, const double b); double rayleigh_logL(const double a, const double b); double rayleigh_fit(const double *x, const int n, double *eta, double *beta, double *prob); #endif #ifndef UNIFORM_DIST_SEEN #define UNIFORM_DIST_SEEN double uniform_dev(const double alpha, const double beta, const gsl_rng *r2); double uniform_pdf(const double x, const double alpha, const double beta); double uniform_lnpdf(const double x, const double alpha, const double beta); double uniform_cdf(const double x, const double alpha, const double beta); double uniform_sdf(const double x, const double alpha, const double beta); double uniform_int(const double x, const double y, const double alpha, const double beta); double uniform_logL(const double alpha, const double beta); double uniform_fit(const double *x, const int n, double *alpha, double *beta, double *prob); #endif #ifndef VONMISES_DIST_SEEN #define VONMISES_DIST_SEEN #if defined(__linux__) || defined(__GLIBC__) extern double jn(int n, double x); #endif double pseudo_vonmises_met(const double a, const double b, const double x); double mardia_gadsden_met(const double a, const double b, const double x); double vonmises_dev(const double a, const double b, const gsl_rng *r2); double vonmises_pdf(const double x, const double a, const double b); double vonmises_lnpdf(const double x, const double a, const double b); double vonmises_cdf(const double x, const double a, const double b); double vonmises_sdf(const double x, const double a, const double b); double vonmises_int(const double x, const double y, const double nu, const double nullval); double vonmises_fit(const double *data, const int num, double *a, double *b, double *prob); #endif #ifndef WEIBULL_DIST_SEEN #define WEIBULL_DIST_SEEN double weibull_dev(const double a, const double b, const gsl_rng *r2); double weibull_pdf(const double x, const double a, const double b); double weibull_lnpdf(const double x, const double a, const double b); double weibull_cdf(const double x, const double a, const double b); double weibull_sdf(const double x, const double a, const double b); double weibull_int(const double x, const double y, const double a, const double b); double weibull_logL(const double a, const double b); double weibull_fit(const double *x, const int n, double *eta, double *beta, double *prob); void evalweibullML(const double *x, const int nx, double *params, double *fvec, double **fjac); int mnewt_weibullML(const double *data, const int ndata, const int ntrial, double *params, const double tolx, const double tolf); double weibull_histfit(double *x, double *freq, int nx, double *eta, double *beta, double *logL); int mnewt_hist_weibullML(const double *data, double *freq, const int ndata, const int ntrial, double *params, const double tolx, const double tolf); void eval_hist_weibullML(const double *x, double *freq, const int nx, double *params, double *fvec, double **fjac); #endif #ifndef RICE_DIST_SEEN #define RICE_DIST_SEEN #include #include double rice_dev(const double mu, const double var, const gsl_rng *r2); double rice_pdf(const double x, const double mean, const double var); double rice_lnpdf(const double x, const double mean, const double var); double rice_cdf(const double x, const double mean, const double var); double rice_sdf(const double x, const double mean, const double var); double rice_int(const double x, const double y, const double mean, const double var); double rice_logL(const double mean, const double var); double rice_fit(const double *x, const int n, double *mean, double *var, double *prob); double rice_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL); void rice_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var); #endif theseus_src/distfit_local.h000644 000765 000765 00000011735 12153671503 017520 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DISTFIT_SEEN #define DISTFIT_SEEN //#include "bimultinom.h" #include "DLTutils.h" #include "DLTmath.h" #include "distfit.h" //#include "VecUtils.h" //#include "integrate.h" //#include "myrandom.h" //#include "specfunc.h" //#include "statistics.h" //#include "beta_dist.h" //#include "betasym_dist.h" //#include "binomial_dist.h" //#include "cauchy_dist.h" //#include "chi_dist.h" //#include "chisqr_dist.h" //#include "chisqrgen_dist.h" //#include "EVD_dist.h" //#include "exp_dist.h" //#include "gamma_dist.h" //#include "invchisqr_dist.h" //#include "invgamma_dist.h" //#include "invgauss_dist.h" //#include "laplace_dist.h" //#include "logistic_dist.h" //#include "lognormal_dist.h" //#include "maxwell_dist.h" //#include "negbinom_dist.h" //#include "normal_dist.h" //#include "pareto_dist.h" //#include "recinvgauss_dist.h" //#include "uniform_dist.h" //#include "vonmises_dist.h" //#include "weibull_dist.h" typedef double (*DistFit) (const double *data, const int ndata, double *param1, double *param2, double *logL); typedef double (*DistDev) (const double param1, const double param2, const gsl_rng *r2); typedef double (*DistFitW) (const double *data, const int ndata, const double *wts, double *param1, double *param2, double *logL); typedef void (*InitMixParams) (const double *data, const int ndata, const int mixn, double *param1, double *param2); typedef double (*DistPDF) (const double x, double param1, double param2); typedef double (*DistCDF) (const double x, double param1, double param2); typedef double (*DistSDF) (const double x, double param1, double param2); typedef double (*DistInt) (const double x, const double y, double param1, double param2); double DistFitMix(DistPDF distpdf, DistFitW distfitw, InitMixParams distinit, const double *x, const int n, const int mixn, double *param1, double *param2, double *mixp); typedef struct { char dist_name[32]; DistFit distfit_func; DistDev distdev_func; int pnum; int isneg; double akaikewt, bayesprob; } Distribution; typedef struct { DistFit distfit_func; char dist_name[32]; double param1, param2; double chisq, logL, logLper, AIC, BIC; double akaikewt, bayesprob; } DistStats; typedef struct { unsigned long seed; int distnum; int isbeta; int isneg; int iszero; int distindex; int bootstrap; int histo; int transform; int col; int length; double p1, p2; int distdev; int randnum; int mix; int fixzeros; int fixones; } DFParams; void TestData(const double *data, const int length); int TestDistVsData(const int ndist); void PrintRandDist(char *fname, double (*dist_dev)(double param1, double param2, const gsl_rng *r2), double param1, double param2, int ndata, const unsigned long seed); int TransformData(int transform, double *array, double *warray, int length, int distnum); void MultiHistFit(double *array, double *freq, int length); void BootFit(DistStats **diststats, int distindex, double *array, int length, DFParams *dfparams); void SingleDistFit(DistFit *distfit_func, int distindex, char *dist_name, DistStats *diststats, double *array, int length, DFParams *dfparams); void MultiDistFit(DistFit *distfit_func, char dist_name[][32], DistStats **diststats, int distnum, double *array, int length, DFParams *dfparams); int UnbonkFits(DistStats **diststats, int distnum); void CalcAkaike(DistStats **diststats, int distnum); void PrintDistStats(DistStats **diststats, int distnum); void PrintDistSD(DistStats **diststats); void InsortDiststats(DistStats **diststats, int distnum); void printlist(double *list, int length); void Usage(void); void Version(void); double *getvals(char *listfile_name, int *length, int column); int gethistvals(FILE *listfile, double *data, double *freq, int length); #endif theseus_src/DistMat.c000644 000765 000765 00000007320 12153671503 016233 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "DistMat.h" DISTMAT *DISTMATalloc(int ntax) { int i; int name_size = 256; DISTMAT *distmat = NULL; distmat = (DISTMAT *) malloc(sizeof(DISTMAT)); distmat->taxa = (char **) malloc(ntax * sizeof(char *)); distmat->dist = (double **) malloc(ntax * sizeof(double *)); distmat->flag = (int **) malloc(ntax * sizeof(int *)); for (i = 0; i < ntax; ++i) { distmat->dist[i] = (double *) calloc(ntax, sizeof(double)); distmat->flag[i] = (int *) calloc(ntax, sizeof(int)); distmat->taxa[i] = (char *) malloc(name_size * sizeof(char)); } distmat->ntax = ntax; return(distmat); } void DISTMATdestroy(DISTMAT **distmat_ptr) { DISTMAT *distmat = *distmat_ptr; int i; for (i = 0; i < distmat->ntax; ++i) { free(distmat->dist[i]); free(distmat->flag[i]); free(distmat->taxa[i]); } free(distmat->taxa); free(distmat->dist); free(distmat->flag); free(distmat); *distmat_ptr = NULL; } void print_NX_distmat(DISTMAT *distmat, char *NXfile_name) { int i, j; FILE *NXfile_ptr = NULL; NXfile_ptr = fopen(NXfile_name, "w"); fprintf(NXfile_ptr, "#NEXUS\n\n"); fprintf(NXfile_ptr, "begin taxa;\n"); fprintf(NXfile_ptr, " dimensions ntax=%d;\n", distmat->ntax); fprintf(NXfile_ptr, " taxlabels\n"); for (i = 0; i < distmat->ntax; ++i) fprintf(NXfile_ptr, " %-s\n", distmat->taxa[i]); fprintf(NXfile_ptr, " ;\nend;\n\n"); fprintf(NXfile_ptr, "begin distances;\n"); fprintf(NXfile_ptr, " format\n"); fprintf(NXfile_ptr, " triangle=lower;\n"); /*fprintf(NXfile_ptr, " missing=?;\n");*/ fprintf(NXfile_ptr, " matrix\n"); fprintf(NXfile_ptr, " ["); for (i = 0; i < distmat->ntax; ++i) fprintf(NXfile_ptr, " %8.8s", distmat->taxa[i]); fprintf(NXfile_ptr, "]\n"); for (i = 0; i < distmat->ntax; ++i) /* for all taxa (down the row) */ { fprintf(NXfile_ptr, " %-12.12s", distmat->taxa[i]); for (j = 0; j <= i; ++j) /* for each column from 0 up to the diagonal */ { fprintf(NXfile_ptr, " %8.6f", distmat->dist[i][j]); } fprintf(NXfile_ptr, "\n"); /* end the row */ } fprintf(NXfile_ptr, " ["); for (i = 0; i < distmat->ntax; ++i) fprintf(NXfile_ptr, " %8.8s", distmat->taxa[i]); fprintf(NXfile_ptr, "]\n"); fprintf(NXfile_ptr, ";\nend;\n\n"); //fprintf(stdout, "\n\nNEXUS file \'%s\' written out. \n", NXfile_name); /*fprintf(NXfile_ptr, "begin paup;\n dset distance=user;\n upgma;\nend;\n\n"); */ fclose(NXfile_ptr); } theseus_src/DistMat.h000644 000765 000765 00000002515 12153671503 016241 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DISTMAT_SEEN #define DISTMAT_SEEN typedef struct { int ntax; /* number of taxa */ char **taxa; /* pointer to array of taxa names */ double **dist; /* pointer to array of distances */ int **flag; /* pointer to array of flags for each pairwise dist */ } DISTMAT; DISTMAT *DISTMATalloc(int ntax); void DISTMATdestroy(DISTMAT **distmat_ptr); void print_NX_distmat(DISTMAT *distmat, char *NXfile_name); #endif theseus_src/DLTmath.h000644 000765 000765 00000132062 12153671503 016172 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DLTMATH_SEEN #define DLTMATH_SEEN #define MY_E 2.7182818284590452354 /* e */ #define MY_LOG2E 1.4426950408889634074 /* log 2e */ #define MY_LOG10E 0.43429448190325182765112891891660508229439700580367 /* log 10e */ #define MY_LN2 0.69314718055994530942 /* log e2 */ #define MY_LN10 2.30258509299404568402 /* log e10 */ #define MY_PI 3.14159265358979323846264338327950288419716939937511 /* pi */ #define MY_PI_SQR 9.86960440108935861883449099987615113531369940724079 /* pi^2 */ #define MY_PI_2 1.57079632679489661923 /* pi/2 */ #define MY_PI_4 0.78539816339744830962 /* pi/4 */ #define MY_1_PI 0.31830988618379067153776752674502872406891929148091 /* 1/pi */ #define MY_2_PI 0.63661977236758134308 /* 2/pi */ #define MY_2_SQRTPI 1.12837916709551257390 /* 2/sqrt(pi) */ #define MY_SQRT2 1.41421356237309504880168872420969807856967187537695 /* sqrt(2) */ #define MY_SQRT1_2 0.70710678118654752440 /* 1/sqrt(2) */ #define MY_BFACT 78.956835208714863938439521007239818572998046875 /* 8 * (pi)^2 */ #define MY_1_BFACT 0.0126651479552922219262711678311461582779884338378906 /* 1/BFACT */ #define MY_EULER 0.577215664901532860606512090082 #define SCREAMS(string_val) fprintf(stderr, "\n!SCREAMS! %s:%d:%s= %s", __FILE__, __LINE__, #string_val, string_val); fflush(NULL) #define SCREAMC(char_val) fprintf(stderr, "\n!SCREAMC! %s:%d:%s= %c", __FILE__, __LINE__, #char_val, char_val); fflush(NULL) #define SCREAMD(integer_val) fprintf(stderr, "\n!SCREAMD! %s:%d:%s= %d", __FILE__, __LINE__, #integer_val, integer_val); fflush(NULL) #define SCREAMF(double_val) fprintf(stderr, "\n!SCREAMF! %s:%d:%s= %f", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAME(double_val) fprintf(stderr, "\n!SCREAME! %s:%d:%s= %e", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAMP(pointer_val) fprintf(stderr, "\n!SCREAMP! %s:%d:%s= %p", __FILE__, __LINE__, #pointer_val, pointer_val); fflush(NULL) #define BUFFLEN FILENAME_MAX /*#define FILENAME_MAX FILENAME_MAX*/ #define MAX(a,b) ((a) < (b) ? (b) : (a)) /* can't deal with side effects, side DON'T USE THEM */ #define MIN(a,b) ((a) > (b) ? (b) : (a)) /* can't deal with side effects, side DON'T USE THEM */ #define SQR(a) ((a)*(a)) #define CUBE(a) ((a)*(a)*(a)) #define POW4(a) ((a)*(a)*(a)*(a)) #define SIGN(a,b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); double **ClosestRotMat(double **inmat); void ClosestRotMatIp(double **inmat); double RotMat2AxisAngle(double **rot, double *v); #endif /* !MATRIXUTILS_SEEN */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort3b(double **eigenvectors, double *eigenvalues); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); double **ClosestRotMat(double **inmat); void ClosestRotMatIp(double **inmat); #endif /* !MATRIXUTILS_SEEN */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); int Dgesvd(char jobu, char jobvt, int m, int n, double **a, int lda, double *s, double **u, int ldu, double **vt, int ldvt, double *work, int lwork); int dgesvd_opt_dest(double **a, int m, int n, double **u, double *s, double **vt); int dgesvd_opt_save(double **a, int m, int n, double **u, double *s, double **vt); int Dsyev(char jobz_v, char uplo_u, int n, double **amat, double *w, double *work, int lwork); int dsyev_opt_dest(double **amat, int n, double *w); int dsyev_opt_save(double **amat, int n, double **evecs, double *evals); int Dsyevr(char jobz, char range, char uplo, int n, double **a, int lda, double vl, double vu, int il, int iu, double abstol, int m, double *w, double **z__, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork); int dsyevr_opt_dest(double **mat, int n, int lower, int upper, double *evals, double **evecs, double abstol); int dsyevr_opt_save(const double **amat, int n, int lower, int upper, double *evals, double **evecs); void dpotr_invert(double **mat, int idim); int dpotrf_opt_dest(double **amat, int dim); int pseudoinv_sym(double **inmat, double **outmat, int n, const double tol); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif #ifndef EIGEN_GSL_SEEN #define EIGEN_GSL_SEEN void EigenvalsGSL(double **mat, const int dim, double *eval); void EigenvalsGSLDest(double **mat, const int dim, double *eval); void EigenGSL(double **mat, const int dim, double *eval, double **evec, int order); void EigenGSLDest(double **mat, const int dim, double *eval, double **evec, int order); void svdGSLDest(double **A, const int dim, double *singval, double **V); void CholeskyGSLDest(double **A, const int dim); void PseudoinvSymGSL(double **inmat, double **outmat, int n, double tol); #endif #ifndef MULTIVARGAMMA_SEEN #define MULTIVARGAMMA_SEEN double MultivarLnGamma(const int k, const double a); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); #endif int findmin(const double *vec, const int len); int findmax(const double *vec, const int len); double mymaxdbl(const double x, const double y); double mymindbl(const double x, const double y); int mymaxint(const int x, const int y); int myminint(const int x, const int y); int myround(const double num); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif theseus_src/DLTutils.h000644 000765 000765 00000006257 12153671503 016407 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DLTUTILS_SEEN #define DLTUTILS_SEEN #include #define SCREAMS(string_val) fprintf(stderr, "\n!SCREAMS! %s:%d:%s= %s", __FILE__, __LINE__, #string_val, string_val); fflush(NULL) #define SCREAMC(char_val) fprintf(stderr, "\n!SCREAMC! %s:%d:%s= %c", __FILE__, __LINE__, #char_val, char_val); fflush(NULL) #define SCREAMD(integer_val) fprintf(stderr, "\n!SCREAMD! %s:%d:%s= %d", __FILE__, __LINE__, #integer_val, integer_val); fflush(NULL) #define SCREAMF(double_val) fprintf(stderr, "\n!SCREAMF! %s:%d:%s= %f", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAME(double_val) fprintf(stderr, "\n!SCREAME! %s:%d:%s= %e", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAMP(pointer_val) fprintf(stderr, "\n!SCREAMP! %s:%d:%s= %p", __FILE__, __LINE__, #pointer_val, pointer_val); fflush(NULL) #define BUFFLEN FILENAME_MAX #if defined(__APPLE__) #if !defined(inline) #define inline __inline__ #endif #include #include #include #include #include #include UInt64 getTime(void); double seconds(void); #endif double *memsetd(double *dest, const double val, size_t len); void myfloath(void); void clrscr(void); void write_C_mat(const double **mat, const int dim, int precision, int wrap); char *mystrncpy (char *s1, const char *s2, size_t n); char *mystrcpy (char *s1, const char *s2); char *mystrcat(const char *s1, const char *s2); void strtolower(char *string); void strtoupper(char *string); int printfile(FILE *infile, FILE *outfile); void cpfile_name(char *newname, char *oldname); void cpfile_fp(FILE *fnew, FILE *fold); int email(char *address, char program, char *datafile_name, char *histfile_name); int CheckForFile(char *filename); int GetUniqFileNameNum(const char *fname, char *newfname); FILE *myfopen(const char *fname, const char *mode); int isendline(int ch); FILE *linefix(char *infile_name); char skipspace(FILE *afp); char skipnum(FILE *afp); int getfilesize(FILE *afp); char *slurpfile(FILE *afp); // char // *itoa(int value, char *string, int radix); char *getroot(char *filename); int program_check(char *program_system_call, FILE *stream, char *check_string); #endif theseus_src/Embed.c000644 000765 000765 00000074550 12153671503 015713 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ /* -/_|:|_|_\- */ #include "Embed_local.h" void SetupLele(CdsArray *cdsA) { int i; /* set up matrices and initialize for Lele distmat covariance calculations */ for (i = 0; i < cdsA->cnum; ++i) cdsA->cds[i]->innerprod = MatAlloc(cdsA->vlen, cdsA->vlen); cdsA->avecds->innerprod = MatAlloc(cdsA->vlen, cdsA->vlen); DistMatsAlloc(cdsA); } void CalcLeleCovMat(CdsArray *cdsA) { double **MMT = NULL; double idf, cov_sum; int i, j, k; MMT = MatAlloc(cdsA->vlen, cdsA->vlen); idf = 1.0 / (3.0 * (double)(cdsA->cnum)); /* ML, biased, maybe should be n-1 to be unbiased?? */ for (i = 0; i < cdsA->cnum; ++i) CdsInnerProd(cdsA->cds[i]); CdsInnerProd(cdsA->avecds); for (i = 0; i < cdsA->vlen; ++i) { for (j = 0; j < cdsA->vlen; ++j) { cov_sum = 0.0; for (k = 0; k < cdsA->cnum; ++k) cov_sum += (cdsA->cds[k]->innerprod[i][j] - cdsA->avecds->innerprod[i][j]); cdsA->CovMat[i][j] = cov_sum * idf; } } /* MatPrint(cdsA->CovMat, cdsA->vlen); */ for (i = 0; i < cdsA->vlen; ++i) { if (cdsA->CovMat[i][i] < 0.0) cdsA->CovMat[i][i] = 0.0; } for (i = 0; i < cdsA->vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; /* for (i = 0; i < cdsA->vlen; ++i) */ /* printf("\n -->> LeleCovVar = %7.3e ", cdsA->CovMat[i][i]); */ /* for (i = 0; i < cdsA->vlen; ++i) { for (j = 0; j < cdsA->vlen; ++j) { if (i == j) continue; else cdsA->CovMat[i][j] = 0.0; } } */ MatDestroy(&MMT); } /* caller must find average structure first */ void CalcLeleVariances(CdsArray *cdsA) { double idf; double *var = cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; int i, j; idf = 1.0 / (double)(cdsA->cnum - 1); /* should be n-1 to be unbiased?? */ for (i = 0; i < cdsA->vlen; ++i) { var[i] = 0.0; for (j = 0; j < cdsA->cnum; ++j) { var[i] += cds[j]->x[i] * cds[j]->x[i] + cds[j]->y[i] * cds[j]->y[i] + cds[j]->z[i] * cds[j]->z[i]; } var[i] *= idf; } for (i = 0; i < cdsA->vlen; ++i) var[i] -= (avex[i] * avex[i] + avey[i] * avey[i] + avez[i] * avez[i]) / 3.0; /* for (i = 0; i < cdsA->vlen; ++i) */ /* printf("\n -->> lele var = %12.3 ", var[i]); */ } void NNxCds(double **mat, Cds *cds) { int i, k; /* (i x k)(k x j) = (i x j) */ /* (N x N)(N x 3) = (N x 3) */ for (i = 0; i < cds->vlen; ++i) { cds->covx[i] = cds->covy[i] = cds->covz[i] = 0.0; for (k = 0; k < cds->vlen; ++k) { cds->covx[i] += (mat[i][k] * cds->x[k]); cds->covy[i] += (mat[i][k] * cds->y[k]); cds->covz[i] += (mat[i][k] * cds->z[k]); } } } void CdsxNN(Cds *cds, const double **mat) { int j, k; /* (i x k)(k x j) = (i x j) */ /* (3 x N)(N x N) = (3 x N) */ for (j = 0; j < cds->vlen; ++j) { cds->covx[j] = cds->covy[j] = cds->covz[j] = 0.0; for (k = 0; k < cds->vlen; ++k) { cds->covx[j] += (cds->x[k] * mat[k][j]); cds->covy[j] += (cds->y[k] * mat[k][j]); cds->covz[j] += (cds->z[k] * mat[k][j]); } } } /* double RadGyrSqr(Cds *cds) computes the unweighted square of the unaveraged radius of gyration of a molecule basically the sum of the square of the distances of each atom from the centroid (this function assumes the molecule has been centered) */ double RadGyrSqr(const Cds *cds) { int i; double sum = 0.0; for (i = 0; i < cds->vlen; ++i) sum += (mysquare(cds->x[i]) + mysquare(cds->y[i]) + mysquare(cds->z[i])); return(sum); } double RadGyrSqrW(const Cds *cds, const double *weights) { int i; double sum = 0.0; for (i = 0; i < cds->vlen; ++i) sum += weights[i] * (mysquare(cds->x[i]) + mysquare(cds->y[i]) + mysquare(cds->z[i])); return(sum); } double RadGyrSqrCov(Cds *cds, const double **weightmat) { int i; double sum = 0.0; CdsxNN(cds, weightmat); for (i = 0; i < cds->vlen; ++i) { sum += (cds->covx[i] * cds->x[i]) + (cds->covy[i] * cds->y[i]) + (cds->covz[i] * cds->z[i]); } return(sum); } void CdsInnerProd(Cds *cds) { /* (i x k)(k x j) = (i x j) */ /* (N x 3)(3 x N) = (N x N) */ int i, j; double **innerprod = cds->innerprod; for (i = 0; i < cds->vlen; ++i) for (j = 0; j < cds->vlen; ++j) cds->innerprod[i][j] = 0.0; for (i = 0; i < cds->vlen; ++i) { for (j = 0; j <= i; ++j) { innerprod[i][j] += (cds->x[i] * cds->x[j]) + (cds->y[i] * cds->y[j]) + (cds->z[i] * cds->z[j]); } } for (i = 0; i < cds->vlen; ++i) for (j = 0; j < i; ++j) cds->innerprod[j][i] = cds->innerprod[i][j]; } void CdsInnerProd2(Cds *cds) { /* (i x k)(k x j) = (i x j) */ /* (3 x N)(N x 3) = (3 x 3) */ int k; double **innerprod2 = NULL; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double xk, yk, zk; if (cds->innerprod2 == NULL) { innerprod2 = cds->innerprod2 = MatAlloc(3, 3); } else { innerprod2 = cds->innerprod2; memset(&innerprod2[0][0], 0, 9 * sizeof(double)); } for (k = 0; k < cds->vlen; ++k) { xk = x[k]; yk = y[k]; zk = z[k]; innerprod2[0][0] += (xk * xk); innerprod2[1][1] += (yk * yk); innerprod2[2][2] += (zk * zk); innerprod2[0][1] += (xk * yk); innerprod2[0][2] += (xk * zk); innerprod2[1][2] += (yk * zk); } innerprod2[1][0] = innerprod2[0][1]; innerprod2[2][0] = innerprod2[0][2]; innerprod2[2][1] = innerprod2[1][2]; /* Mat3Print(cds->innerprod2); */ } /* compute the inner product of a symmetrical matrix, in place */ void MatInnerProdSymIp(double **mat, const int N) { int i, j, k; double **workmat = NULL; workmat = MatAlloc(N, N); /* InnerProd = M^T M */ /* (i x k)(k x j) = (i x j) */ for (i = 0; i < N; ++i) { for (j = 0; j < N; ++j) { workmat[i][j] = 0.0; for (k = 0; k < N; ++k) workmat[i][j] += (mat[i][k] * mat[j][k]); } } for (i = 0; i < N; ++i) for (j = 0; j < N; ++j) mat[i][j] = workmat[i][j]; MatDestroy(&workmat); } void MatInnerProdSymOp(double **mato, const double **mati, const int N) { int i, j, k; /* InnerProd = M^T M */ /* (i x k)(k x j) = (i x j) */ for (i = 0; i < N; ++i) { for (j = 0; j < N; ++j) { mato[i][j] = 0.0; for (k = 0; k < N; ++k) mato[i][j] += (mati[i][k] * mati[j][k]); } } } /* Calculates EDMA average of distance cds, with chi^2 variance correction for bias. This is an unbiased estimate of the average cds, *assuming that the cds are distributed normally*. */ void CalcEDMADistMat(CdsArray *cdsA) { int i, j, k; const int len = cdsA->vlen; double normalize, off_diagonal, on_diagonal, varsqr; double **H, **distmat; normalize = 1.0 / (double) cdsA->cnum; /* set up H, the centering/normalizing matrix */ off_diagonal = -1.0 / (double) len; on_diagonal = 1.0 + off_diagonal; H = MatAlloc(len, len); distmat = MatAlloc(len, len); for (i = 0; i < len; ++i) { H[i][i] = on_diagonal; for (j = 0; j < i; ++j) H[i][j] = H[j][i] = off_diagonal; } /* The next four steps calculate the Eu(M) matrix, */ /* which is Lele's matrix of squared distances (Lele 1993, pp. 579-580, Theorem 4)*/ /* Lele, Subhash (1993) "Euclidean Distance Matrix Analysis (EDMA): Estimation of mean form */ /* and mean form difference." Mathematical Geology 25(5):573-602 */ /* (1) calculate the symmetric j x k atom squared distance e^i(l,m) matrix for all structure Cds i */ for (i = 0; i < cdsA->cnum; ++i) for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) cdsA->distmat->matrix[i][j][k] = SqrCdsDist(cdsA->cds[i], j, cdsA->cds[i], k); /* (2) calculate the average squared distance matrix ave{e(l,m)} for the CdsArray */ for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) distmat[i][j] = 0.0; for (i = 0; i < cdsA->cnum; ++i) for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) distmat[j][k] += cdsA->distmat->matrix[i][j][k]; for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) distmat[j][k] *= normalize; for (i = 0; i < len; ++i) for (j = i+1; j < len; ++j) distmat[i][j] = distmat[j][i]; /* (3) find the difference between each e^i(l,m) and the average ave{e(l,m)}, */ /* square it, find the average and put it in Var_matrix, */ /* and finally set the diagonal to zero */ for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) cdsA->Var_matrix[i][j] = 0.0; for (i = 0; i < cdsA->cnum; ++i) for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) cdsA->Var_matrix[j][k] += mysquare(cdsA->distmat->matrix[i][j][k] - distmat[j][k]); for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) cdsA->Var_matrix[j][k] *= normalize; /* (4a) calculate ave(delta[l,m]), Lele 1993 Theorem 4, eqn. 2 */ for (i = 0; i < len; ++i) { for (j = 0; j < i; ++j) { varsqr = mysquare(distmat[i][j]) - (1.5 * cdsA->Var_matrix[i][j]); if (varsqr > 0.0) cdsA->Dij_matrix[i][j] = sqrt(varsqr); else cdsA->Dij_matrix[i][j] = 0.0; } } /* MatPrint(cdsA->Dij_matrix, len); */ /* (4b) copy lower left triangle to upper right triangle */ for (i = 0; i < len; ++i) for (j = i+1; j < len; ++j) cdsA->Dij_matrix[i][j] = cdsA->Dij_matrix[j][i]; /* VariancesEDMA((const double *) cdsA->var, cdsA->Dij_matrix, distmat, len); */ MatDestroy(&H); MatDestroy(&distmat); } void CalcEDMADistMatOcc(CdsArray *cdsA) { int i, j, k; const int len = cdsA->vlen, cnum = cdsA->cnum; double off_diagonal, on_diagonal, varsqr; double **H, **distmat; double occ, occsum; /* set up H, the centering/normalizing matrix */ off_diagonal = -1.0 / (double) len; on_diagonal = 1.0 + off_diagonal; H = MatAlloc(len, len); distmat = MatAlloc(len, len); for (i = 0; i < len; ++i) { H[i][i] = on_diagonal; for (j = 0; j < i; ++j) H[i][j] = H[j][i] = off_diagonal; } /* The next four steps calculate the Eu(M) matrix, */ /* which is Lele's matrix of squared distances (Lele 1993, pp. 579-580, Theorem 4)*/ /* Lele, Subhash (1993) "Euclidean Distance Matrix Analysis (EDMA): Estimation of mean form */ /* and mean form difference." Mathematical Geology 25(5):573-602 */ /* (1) calculate the symmetric j x k atom squared distance e^i(l,m) matrix for all structure Cds i */ for (i = 0; i < cnum; ++i) for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) cdsA->distmat->matrix[i][j][k] = SqrCdsDist(cdsA->cds[i], j, cdsA->cds[i], k); /* (2) calculate the average squared distance matrix ave{e(l,m)} for the CdsArray */ for (j = 0; j < len; ++j) { for (k = 0; k < j; ++k) { cdsA->Dij_matrix[j][k] = 0.0; occsum = 0.0; for (i = 0; i < cnum; ++i) { occ = cdsA->cds[i]->o[j] * cdsA->cds[i]->o[k]; occsum += occ; cdsA->Dij_matrix[j][k] += occ * cdsA->distmat->matrix[i][j][k]; } if (occsum == 0.0) cdsA->Dij_matrix[j][k] = 0.0; else cdsA->Dij_matrix[j][k] /= occsum; } } /* (3) find the difference between each e^i(l,m) and the average ave{e(l,m)}, */ /* square it, find the average and put it in Var_matrix, */ /* and finally set the diagonal to zero */ for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) cdsA->Var_matrix[i][j] = 0.0; for (j = 0; j < len; ++j) { for (k = 0; k < j; ++k) { occsum = 0.0; for (i = 0; i < cnum; ++i) { occ = cdsA->cds[i]->o[j] * cdsA->cds[i]->o[k]; occsum += occ; cdsA->Var_matrix[j][k] += occ * mysquare(cdsA->distmat->matrix[i][j][k] - distmat[j][k]); } if (occsum == 0.0) cdsA->Var_matrix[j][k] = 0.0; else cdsA->Var_matrix[j][k] /= occsum; } } /* (4a) calculate ave(delta[l,m]), Lele 1993 Theorem 4, eqn. 2 */ for (i = 0; i < len; ++i) { for (j = 0; j < i; ++j) { varsqr = mysquare(distmat[i][j]) - (1.5 * cdsA->Var_matrix[i][j]); if (varsqr > 0.0) cdsA->Dij_matrix[i][j] = sqrt(varsqr); else cdsA->Dij_matrix[i][j] = 0.0; } } /* MatPrint(cdsA->Dij_matrix, len); */ /* (4b) copy lower left triangle to upper right triangle */ for (i = 0; i < len; ++i) for (j = i+1; j < len; ++j) cdsA->Dij_matrix[i][j] = cdsA->Dij_matrix[j][i]; /* VariancesEDMA((const double *) cdsA->var, cdsA->Dij_matrix, distmat, len); */ MatDestroy(&H); MatDestroy(&distmat); } /* Center/normalize with H, B(M) = -0.5 * H{Eu(M)}H based on Lele's three-step PCA algorithm given on page 581 Lele 1993 This function is highly optimized, using the symmetry of the H and Eu(M) matrices, and the fact that H contains only two values. */ void LeleCenterMat(double **mat, const int len) { int i, j, k; double **tmpmat = NULL; double off_diagonal, tmp; /* set up H, the centering/normalizing matrix */ off_diagonal = -1.0 / (double) len; /* on_diagonal = 1.0 + off_diagonal; */ tmpmat = MatAlloc(len, len); memcpy(tmpmat[0], mat[0], len*len*sizeof(double)); for (i = 0; i < len; ++i) { tmp = 0.0; for (k = 0; k < len; ++k) tmp += mat[k][i]; tmp *= off_diagonal; for (j = 0; j < len; ++j) tmpmat[j][i] += tmp; } /* MatPrint(tmpmat, len); */ memcpy(mat[0], tmpmat[0], len*len*sizeof(double)); for (i = 0; i < len; ++i) { tmp = 0.0; for (k = 0; k < len; ++k) tmp += tmpmat[i][k]; tmp *= off_diagonal; for (j = 0; j < len; ++j) mat[i][j] += tmp; } for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) mat[i][j] *= -0.5; MatDestroy(&tmpmat); } void DoubleCenterMat(double **mat, const int len) { int i, j; double cen; for (j = 0; j < len; ++j) { cen = 0.0; for (i = 0; i < len; ++i) cen += mat[i][j]; cen /= len; for (i = 0; i < len; ++i) mat[i][j] -= cen; } for (j = 0; j < len; ++j) { cen = 0.0; for (i = 0; i < len; ++i) cen += mat[j][i]; cen /= len; for (i = 0; i < len; ++i) mat[j][i] -= cen; } for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) mat[i][j] *= -0.5; } /* Calculates straight average of distance cds, without X^2 variance correction like CalcEDMADistMat() does. This is a biased estimate of the average cds (the squared distances between two cds are too large by the sum of the variance for each coord), but I believe it is maximum likelihood of some sort. */ void CalcMLDistMat(CdsArray *cdsA) { int i, j, k; const int len = cdsA->vlen; double normalize, tmpx, tmpy, tmpz; double **Dij_matrix = cdsA->Dij_matrix; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi; normalize = 1.0 / cdsA->cnum; /* (1) calculate the symmetric j x k atom squared distance e^i(l,m) matrix for all structure Cds i */ /* (2) calculate the average squared distance matrix ave{e(l,m)} for the CdsArray */ for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) Dij_matrix[i][j] = 0.0; for (i = 0; i < cdsA->cnum; ++i) { cdsi = cds[i]; for (j = 0; j < len; ++j) { for (k = 0; k < j; ++k) { tmpx = cdsi->x[j] - cdsi->x[k]; tmpy = cdsi->y[j] - cdsi->y[k]; tmpz = cdsi->z[j] - cdsi->z[k]; Dij_matrix[j][k] += (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } } } for (j = 0; j < len; ++j) for (k = 0; k < j; ++k) Dij_matrix[j][k] *= normalize; /*MatPrint(cdsA->Dij_matrix, len);*/ /* (4b) copy lower left triangle to upper right triangle */ for (i = 0; i < len; ++i) for (j = i+1; j < len; ++j) Dij_matrix[i][j] = Dij_matrix[j][i]; } /* Same as CalcMLDistMat(), but weight by occupancy */ void CalcMLDistMatOcc(CdsArray *cdsA) { int i, j, k, m; const int len = cdsA->vlen; const int cnum = cdsA->cnum; double occsum, occ, tmpx, tmpy, tmpz; double **Dij_matrix = cdsA->Dij_matrix; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi; /* (1) calculate the symmetric j x k atom squared distance e^i(l,m) matrix for all structure Cds i */ /* (2) calculate the average squared distance matrix ave{e(l,m)} for the CdsArray */ for (j = 0; j < len; ++j) { for (k = 0; k < j; ++k) { cdsA->Dij_matrix[j][k] = 0.0; occsum = 0.0; for (i = 0; i < cnum; ++i) { cdsi = cds[i]; occ = cdsi->o[j] * cdsi->o[k]; occsum += occ; tmpx = cdsi->x[j] - cdsi->x[k]; tmpy = cdsi->y[j] - cdsi->y[k]; tmpz = cdsi->z[j] - cdsi->z[k]; Dij_matrix[j][k] += occ * (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } /* printf("\n%f", cdsA->Dij_matrix[j][k]); */ if (occsum == 0.0) { Dij_matrix[j][k] = 0.0; } else Dij_matrix[j][k] /= occsum; /* printf(" %f %f", occsum, cdsA->Dij_matrix[j][k]); */ } } /* DLT debug -- could be made more efficient by saving indices of 0.0s */ for (j = 0; j < len; ++j) { for (k = 0; k < j; ++k) { if (Dij_matrix[j][k] == 0.0) { for (m = 0; m < len; ++m) if (m != k) Dij_matrix[j][k] += Dij_matrix[j][m]; for (m = 0; m < len; ++m) if (m != k) Dij_matrix[j][k] += Dij_matrix[m][k]; Dij_matrix[j][k] /= (len*len - 1); } } } /* (4b) copy lower left triangle to upper right triangle */ for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) Dij_matrix[j][i] = Dij_matrix[i][j]; } static double InnerProduct(double *A, Cds *cds1, Cds *cds2, const int len, const double *weight) { double x1, x2, y1, y2, z1, z2; int i; const double *fx1 = cds1->x, *fy1 = cds1->y, *fz1 = cds1->z; const double *fx2 = cds2->x, *fy2 = cds2->y, *fz2 = cds2->z; double G1 = 0.0, G2 = 0.0; A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0; if (weight != NULL) { for (i = 0; i < len; ++i) { x1 = weight[i] * fx1[i]; y1 = weight[i] * fy1[i]; z1 = weight[i] * fz1[i]; G1 += x1 * fx1[i] + y1 * fy1[i] + z1 * fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; G2 += weight[i] * (x2 * x2 + y2 * y2 + z2 * z2); A[0] += (x1 * x2); A[1] += (x1 * y2); A[2] += (x1 * z2); A[3] += (y1 * x2); A[4] += (y1 * y2); A[5] += (y1 * z2); A[6] += (z1 * x2); A[7] += (z1 * y2); A[8] += (z1 * z2); } } else { for (i = 0; i < len; ++i) { x1 = fx1[i]; y1 = fy1[i]; z1 = fz1[i]; G1 += x1 * x1 + y1 * y1 + z1 * z1; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; G2 += (x2 * x2 + y2 * y2 + z2 * z2); A[0] += (x1 * x2); A[1] += (x1 * y2); A[2] += (x1 * z2); A[3] += (y1 * x2); A[4] += (y1 * y2); A[5] += (y1 * z2); A[6] += (z1 * x2); A[7] += (z1 * y2); A[8] += (z1 * z2); } } return (G1 + G2) * 0.5; } static int FastCalcRMSDAndRotation(double *rot, double *A, double *msd, double E0, int len, double minScore) { double Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz; double Szz2, Syy2, Sxx2, Sxy2, Syz2, Sxz2, Syx2, Szy2, Szx2, SyzSzymSyySzz2, Sxx2Syy2Szz2Syz2Szy2, Sxy2Sxz2Syx2Szx2, SxzpSzx, SyzpSzy, SxypSyx, SyzmSzy, SxzmSzx, SxymSyx, SxxpSyy, SxxmSyy; double C[4]; int i; double mxEigenV; double oldg = 0.0; double b, a, delta, ms; double q1, q2, q3, q4, normq; double d11, d12, d13, d14, d21, d22, d23, d24; double d31, d32, d33, d34, d41, d42, d43, d44; double a2, x2, y2, z2; double xy, az, zx, ay, yz, ax; double d3344_4334, d3244_4234, d3243_4233, d3143_4133,d3144_4134, d3142_4132; Sxx = A[0]; Sxy = A[1]; Sxz = A[2]; Syx = A[3]; Syy = A[4]; Syz = A[5]; Szx = A[6]; Szy = A[7]; Szz = A[8]; Sxx2 = Sxx * Sxx; Syy2 = Syy * Syy; Szz2 = Szz * Szz; Sxy2 = Sxy * Sxy; Syz2 = Syz * Syz; Sxz2 = Sxz * Sxz; Syx2 = Syx * Syx; Szy2 = Szy * Szy; Szx2 = Szx * Szx; SyzSzymSyySzz2 = 2.0*(Syz*Szy - Syy*Szz); Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2; C[2] = -2.0 * (Sxx2 + Syy2 + Szz2 + Sxy2 + Syx2 + Sxz2 + Szx2 + Syz2 + Szy2); C[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); SxzpSzx = Sxz + Szx; SyzpSzy = Syz + Szy; SxypSyx = Sxy + Syx; SyzmSzy = Syz - Szy; SxzmSzx = Sxz - Szx; SxymSyx = Sxy - Syx; SxxpSyy = Sxx + Syy; SxxmSyy = Sxx - Syy; Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2; C[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2 + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2) + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz)) + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz)); mxEigenV = E0; for (i = 0; i < 50; ++i) { oldg = mxEigenV; x2 = mxEigenV*mxEigenV; b = (x2 + C[2])*mxEigenV; a = b + C[1]; delta = ((a*mxEigenV + C[0])/(2.0*x2*mxEigenV + b + a)); mxEigenV -= delta; if (fabs(mxEigenV - oldg) < fabs((1e-6)*mxEigenV)) { break; } } if (i == 50) { fprintf(stderr," more than %d iterations needed, something wrong!\b", i); } ms = 2.0 * (E0 - mxEigenV) / len; (*msd) = ms; if (minScore > 0) { if (ms < minScore) { // Don't bother with rotation. return -1; } } d11 = SxxpSyy + Szz-mxEigenV; d12 = SyzmSzy; d13 = - SxzmSzx; d14 = SxymSyx; d21 = SyzmSzy; d22 = SxxmSyy - Szz-mxEigenV; d23 = SxypSyx; d24= SxzpSzx; d31 = d13; d32 = d23; d33 = Syy-Sxx-Szz - mxEigenV; d34 = SyzpSzy; d41 = d14; d42 = d24; d43 = d34; d44 = Szz - SxxpSyy - mxEigenV; d3344_4334 = d33 * d44 - d43 * d34; d3244_4234 = d32 * d44-d42*d34; d3243_4233 = d32 * d43 - d42 * d33; d3143_4133 = d31 * d43-d41*d33; d3144_4134 = d31 * d44 - d41 * d34; d3142_4132 = d31 * d42-d41*d32; q1 = d22*d3344_4334-d23*d3244_4234+d24*d3243_4233; q2 = -d21*d3344_4334+d23*d3144_4134-d24*d3143_4133; q3 = d21*d3244_4234-d22*d3144_4134+d24*d3142_4132; q4 = -d21*d3243_4233+d22*d3143_4133-d23*d3142_4132; normq = sqrt(q1 * q1 + q2 * q2 + q3 * q3 + q4 * q4); q1 /= normq; q2 /= normq; q3 /= normq; q4 /= normq; a2 = q1 * q1; x2 = q2 * q2; y2 = q3 * q3; z2 = q4 * q4; xy = q2 * q3; az = q1 * q4; zx = q4 * q2; ay = q1 * q3; yz = q3 * q4; ax = q1 * q2; rot[0] = a2 + x2 - y2 - z2; rot[1] = 2 * (xy + az); rot[2] = 2 * (zx - ay); rot[3] = 2 * (xy - az); rot[4] = a2 - x2 + y2 - z2; rot[5] = 2 * (yz + ax); rot[6] = 2 * (zx + ay); rot[7] = 2 * (yz - ax); rot[8] = a2 - x2 - y2 + z2; return 0; } /* static void */ /* CenterCds(Cds *cds, const int len) */ /* { */ /* int i; */ /* double xsum, ysum, zsum; */ /* double *x = cds->x, *y = cds->y, *z = cds->z; */ /* */ /* xsum = ysum = zsum = 0.0; */ /* for (i = 0; i < len; ++i) */ /* { */ /* xsum += x[i]; */ /* ysum += y[i]; */ /* zsum += z[i]; */ /* } */ /* */ /* xsum /= len; */ /* ysum /= len; */ /* zsum /= len; */ /* */ /* for (i = 0; i < len; ++i) */ /* { */ /* x[i] -= xsum; */ /* y[i] -= ysum; */ /* z[i] -= zsum; */ /* } */ /* } */ static double CalcRMSDRotationalMatrix(Cds *cds1, Cds *cds2, const int len, double *rot, const double *weight) { double A[9]; double rmsd; /* center the structures */ //CenterCds(cds1, len); //CenterCds(cds2, len); /* calculate the (weighted) inner product of two structures */ double E0 = InnerProduct(A, cds1, cds2, len, weight); /* calculate the RMSD & rotational matrix */ FastCalcRMSDAndRotation(rot, A, &rmsd, E0, len, -1); return rmsd; } /* Calculate the average coordinates from the average distance matrix as calculated in CalcEDMADistMat(CdsArray *cdsA) and CalcMLDistMat. This is a distance geometry embedding algorithm. See: Crippen and Havel (1978) Acta Cryst A34:282 "Stable calculation of coordinates from distance data." Gower, J.C (1966) Biometrika 53:3-4:325-338. "Some distance properties of latent root and vector methods used in multivariate analysis." Both the above refs give equivalent methods. Most mol biologists know only the first, statisticians the second. First, find the eigenvalues and eigenvectors of the NxN distance matrix. Second, order them largest first. The first three eigenvectors, multiplied by the sqrt of the corresponding eigenvalue, are the x, y, and z coordinate vectors for the structure, respectively. */ void EmbedAveCds(CdsArray *cdsA) { int i; int vlen = cdsA->vlen; double w0, w1, w2; double **z = NULL; double *w = NULL; double deviation1, deviation2; Cds *avecds = cdsA->avecds; Cds *cds = cdsA->cds[0]; /* Center/normalize with H, */ /* B(M) = -0.5 * H{Eu(M)}H */ /* based on Lele's three-step PCA algorithm given on page 581 Lele 1993 */ DoubleCenterMat(cdsA->Dij_matrix, vlen); w = (double *) calloc(vlen, sizeof(double)); z = MatAlloc(vlen, vlen); EigenGSLDest(cdsA->Dij_matrix, vlen, w, z, 1); w0 = sqrt(w[0]); w1 = sqrt(w[1]); w2 = sqrt(w[2]); for (i = 0; i < cdsA->vlen; ++i) { avecds->x[i] = w2 * z[i][2]; avecds->y[i] = w1 * z[i][1]; avecds->z[i] = w0 * z[i][0]; avecds->o[i] = 1.0; } /* WriteAveCdsFile(cdsA, "test.pdb"); */ /* check to see if the average structure has the wrong chirality, since embedding basically randomly reflects the structure */ /* deviation1 = ProcLAPACKSVDvan(cdsA->cds[0], */ /* avecds, */ /* cdsA->cds[0]->matrix, */ /* cdsA->cds[0]->tmpmat3a, */ /* cdsA->cds[0]->tmpmat3b, */ /* cdsA->cds[0]->tmpmat3c, */ /* cdsA->cds[0]->tmpvec3a); */ deviation1 = CalcRMSDRotationalMatrix(cds, avecds, cds->vlen, &cds->matrix[0][0], NULL); for (i = 0; i < cdsA->vlen; ++i) avecds->x[i] = -avecds->x[i]; /* deviation2 = ProcLAPACKSVDvan(cdsA->cds[0], */ /* avecds, */ /* cdsA->cds[0]->matrix, */ /* cdsA->cds[0]->tmpmat3a, */ /* cdsA->cds[0]->tmpmat3b, */ /* cdsA->cds[0]->tmpmat3c, */ /* cdsA->cds[0]->tmpvec3a); */ deviation2 = CalcRMSDRotationalMatrix(cds, avecds, cds->vlen, &cds->matrix[0][0], NULL); if (deviation1 < deviation2) for (i = 0; i < cdsA->vlen; ++i) avecds->x[i] = -avecds->x[i]; /* PrintCds(cdsA->avecds); */ free(w); MatDestroy(&z); } theseus_src/Embed.h000644 000765 000765 00000003460 12153671503 015710 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef LELE_SEEN #define LELE_SEEN void SetupLele(CdsArray *cdsA); void CalcLeleCovMat(CdsArray *cdsA); double VariancesEDMA(double *var, double **edmamat, double **distmat, const int n); void CalcLeleVariances(CdsArray *cdsA); void NNxCds(double **mat, Cds *cds); void CdsxNN(Cds *cds, const double **mat); double RadGyrSqr(const Cds *cds); double RadGyrSqrW(const Cds *cds, const double *weights); double RadGyrSqrCov(Cds *cds, const double **weightmat); void CdsInnerProd(Cds *cds); void CdsInnerProd2(Cds *cds); void MatInnerProdSymIp(double **mat, const int N); void MatInnerProdSymOp(double **mato, const double **mati, const int N); void CalcEDMADistMat(CdsArray *cdsA); void CalcEDMADistMatOcc(CdsArray *cdsA); void LeleCenterMat(double **mat, const int len); void DoubleCenterMat(double **mat, const int len); void CalcMLDistMat(CdsArray *cdsA); void CalcMLDistMatOcc(CdsArray *cdsA); void EmbedAveCds(CdsArray *cdsA); #endif theseus_src/Embed_local.h000644 000765 000765 00000002175 12153671503 017064 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "pdbUtils.h" #include "pdbIO.h" #include "pdbMalloc.h" #include "pdbStats.h" #include "CovMat.h" #include "ProcGSLSVD.h" #include "DLTmath.h" #include "Embed.h" theseus_src/Error.c000644 000765 000765 00000030631 12153671503 015760 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "termcol.h" #include "Error.h" extern void ilaver_(int *vers_major, int *vers_minor, int *vers_patch); static void Expert1(void) { printf("\n"); printf(" Default usage is equivalent to: \n"); printf(" theseus %s-a0 -e2 -g1 -i200 -k-1 -L0 -p1e-7 -v -P0%s your.pdb \n", tc_GREEN, tc_NC); printf("\n"); printf(" Expert options:\n"); printf(" -b Bayesian reference prior on inverse gamma scale param \n"); printf(" -e embedding algorithm for initializing the average structure \n"); printf(" 0 = none; use randomly chosen model \n"); printf(" {%s2%s} = Maximum Likelihood \n", tc_GREEN, tc_NC); printf(" -g hierarchical model for variances \n"); printf(" 0 = none (may not converge) \n"); printf(" {%s1%s} = inverse gamma distribution \n", tc_GREEN, tc_NC); printf(" -k constant minimum variance {%s-1%s} \n", tc_GREEN, tc_NC); printf(" {if set to negative value, min var is determined empirically} \n"); printf(" -J print very expert options \n"); printf(" -n don't write transformed pdb file \n"); printf(" -o reference file to superimpose on, \n"); printf(" all rotations are relative to the first model in this file \n"); printf(" -O Olve's segID file \n"); printf(" -p requested relative precision for convergence {%s1e-7%s} \n", tc_GREEN, tc_NC); printf(" -Z don't orient final superposition along principal axes \n"); printf(" -z n fixed shape parameter for inverse gamma distribution \n"); printf(" -8 preserve atom names; don't try to fix them for PDB3 standards \n"); } static void Expert2(void) { fputc('\n', stdout); printf(" Very expert options (i.e. unsupported, caveat emptor):\n"); printf(" -0 don't calculate translations \n"); printf(" -1 don't calculate rotations \n"); printf(" -2 convert Lele file to PDB format \n"); printf(" -3 n:n scale and shape params for inverse gamma for random variances \n"); printf(" -4 n:n:n radius of gyration for Gaussian generated atoms \n"); printf(" -6 write Bob Edgar's SSM (structure similarity matrix) \n"); printf(" -7 very specific fix for Lele's 5x5 structured covariance matrix, test data\n"); printf(" -8 hierarchical translations (broken) \n"); printf(" -B read and write binary coordinate files \n"); printf(" 1 = read a PDB file, write a binary of it and quit \n"); printf(" 2 = read a binary, superimpose, and write a PDB \n"); printf(" 3 = read a PDB file, superimpose, and write a binary \n"); printf(" 4 = read a binary, superimpose, and write a binary \n"); printf(" -d use ML dimensional/axes covariance weighting \n"); printf(" -G full 3D coordinate PCA (vector PCA is default) \n"); printf(" -H write 3D coordinate PCA morph files (for use with CNS/XPLOR) \n"); printf(" -j # of times to bootstrap \n"); printf(" -K n number of mixtures for mixture Gaussian \n"); printf(" -m Procrustes rotation method \n"); printf(" -N do a \"null run\" -- no superposition \n"); printf(" -Q do PCA across models (find families of models) \n"); printf(" -q axes variances for random structure generation (e.g. -q1:2:3) \n"); printf(" -R0 randomly translate and rotate before superpositioning \n"); printf(" -t weight by B-factor as a Bayesian prior \n"); printf(" -T n number of threads \n"); printf(" -U print logL for each iteration \n"); printf(" -u calculate bias-corrected average structure \n"); printf(" -W wordy/verbose \n"); printf(" -X seed the algorithm with the superposition in the file \n"); printf(" -x no iterations in inner loop (superimposing to average) \n"); printf(" -y don't calculate the average structure \n"); printf(" -Y print extra multivariate statistics, MV normality tests, etc. \n"); } void Usage(int expert) { // int vers_major, vers_minor, vers_patch; // ilaver_(&vers_major, &vers_minor, &vers_patch); PrintTheseusPre(); printf(" Usage: \n"); printf(" theseus [options] \n\n"); /* printf(" For more help see the man page: type 'man theseus' \n\n"); */ printf(" Algorithm options: \n"); printf(" -a atoms to include in superposition \n"); printf(" %s0%s = alpha carbons and phosphorous atoms \n", tc_GREEN, tc_NC); printf(" 1 = backbone \n"); printf(" 2 = all \n"); printf(" 3 = alpha and beta carbons \n"); printf(" 4 = all heavy atoms (all but hydrogens) \n"); printf(" or \n"); printf(" a colon-delimited string explicitly specifying the atom-types PDB-style\n"); printf(" e.g., -a' CA : N ' \n"); printf(" selects the alpha carbons and backone nitrogens \n"); printf(" -c use ML atomic covariance weighting (fit correlations, slower) \n"); printf(" -f only read the first model of a multi-model PDB file \n"); printf(" -i maximum iterations {%s200%s} \n", tc_GREEN, tc_NC); printf(" -l superimpose with conventional least squares method \n"); printf(" -s residues to select (e.g. -s15-45:50-55) {%sall%s} \n", tc_GREEN, tc_NC); printf(" -S residues to exclude (e.g. -S15-45:50-55) {%snone%s} \n", tc_GREEN, tc_NC); printf(" -%sv%s use ML variance weighting (no correlations) \n", tc_GREEN, tc_NC); printf("\n Input/output options: \n"); printf(" --amber for reading AMBER8 formatted PDB files \n"); printf(" -A sequence alignment file to use as a guide (CLUSTAL or A2M format) \n"); printf(" -E print expert options \n"); printf(" -F print FASTA files of the sequences in PDB files and quit \n"); printf(" -h help/usage \n"); printf(" -I just calculate statistics for input file (don't superposition) \n"); printf(" -M file that maps sequences in the alignment file to PDB files \n"); printf(" -r root name for output files {%stheseus%s} \n", tc_GREEN, tc_NC); printf(" -V version \n"); printf("\n Principal components analysis: \n"); printf(" -C use covariance matrix for PCA (correlation matrix is default) \n"); printf(" -P # of principal components to calculate {%s0%s} \n", tc_GREEN, tc_NC); if (expert == 1 || expert == 2) Expert1(); if (expert == 2) Expert2(); printf("\n"); printf(" Citations: \n"); printf(" Douglas L. Theobald and Phillip A. Steindel (2012) \n"); printf(" \"Optimal simultaneous superpositioning of multiple structures with missing\n"); printf(" data.\"\n"); printf(" Bioinformatics 28(15):1972-1979\n"); printf("\n"); printf(" Douglas L. Theobald and Deborah S. Wuttke (2008) \n"); printf(" \"Accurate structural correlations from maximum likelihood superpositions.\"\n"); printf(" PLOS Computational Biology, 4(2):e43\n"); printf("\n"); /* printf(" Douglas L. Theobald and Deborah S. Wuttke (2006) \n"); printf(" \"Empirical Bayes models for regularizing maximum likelihood estimation in\n"); printf(" the matrix Gaussian Procrustes problem.\"\n"); printf(" PNAS 103(49):18521-18527\n"); printf("\n"); printf(" Douglas L. Theobald and Deborah S. Wuttke (2006) \n"); printf(" \"THESEUS: Maximum likelihood superpositioning and analysis of molecular\n"); printf(" structures.\"\n"); printf(" Bioinformatics 22(17):2171-2172\n"); printf("\n"); */ printf(" http://www.theseus3d.org/\n"); printf(" Compiled with GSL version %s\n", GSL_VERSION); //printf(" Compiled with LAPACK version %d.%d.%d\n", vers_major, vers_minor, vers_patch); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" %s< END THESEUS %s >%s \n\n\n", tc_RED, VERSION, tc_NC); fflush(NULL); } void PrintTheseusPre(void) { printf("\n\n"); printf(" %s< BEGIN THESEUS %s >%s \n", tc_RED, VERSION, tc_NC); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=I\n"); printf("I %sTHESEUS%s: Maximum likelihood multiple superpositioning I\n", tc_CYAN, tc_NC); printf("I=-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===I\n"); } void PrintTheseusTag(void) { printf(" Done. \n"); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" %s< END THESEUS %s >%s \n\n\n", tc_RED, VERSION, tc_NC); fflush(NULL); } void Version(void) { printf("\n THESEUS version %s compiled on %s %s\n by user %s with machine \"%s\" \n\n", VERSION, __DATE__, __TIME__, getenv("USER"), getenv("HOST")); printf(" Compiled with GSL version %s\n", GSL_VERSION); fflush(NULL); } theseus_src/Error.h000644 000765 000765 00000002043 12153671503 015761 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef ERROR_SEEN #define ERROR_SEEN #define VERSION "2.0.6" void Version(void); void Usage(int expert); void PrintTheseusPre(void); void PrintTheseusTag(void); #endif theseus_src/examples/000755 000765 000765 00000000000 12153671503 016336 5ustar00theobaltheobal000000 000000 theseus_src/FragCds.c000644 000765 000765 00000012012 12153671503 016171 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ /* -/_|:|_|_\- */ #if __STDC__ != 1 #error NOT a Standard C environment #endif #include #include #include #include #include #include //#include "Error.h" //#include "DLTutils.h" #include "DLTmath.h" #include "FragCds.h" FragCds *FragCdsAlloc(int fraglen) { int i; FragCds *frag; frag = (FragCds *) malloc(sizeof(FragCds)); frag->fraglen = fraglen; frag->x = (double *) calloc((size_t) fraglen, sizeof(double)); frag->y = (double *) calloc((size_t) fraglen, sizeof(double)); frag->z = (double *) calloc((size_t) fraglen, sizeof(double)); frag->w = (double *) calloc((size_t) fraglen, sizeof(double)); frag->var = (double *) calloc((size_t) fraglen, sizeof(double)); if (frag->x == NULL || frag->y == NULL || frag->z == NULL || frag->var == NULL || frag->w == NULL) { perror("\n\n ERROR"); fprintf(stderr, "\n ERROR51: could not allocate memory in function FragCdsAlloc(). \n\n"); exit(EXIT_FAILURE); } for(i = 0; i < fraglen; ++i) frag->var[i] = frag->w[i] = 1.0; return(frag); } void FragCdsFree(FragCds **frag_ptr) { FragCds *frag = *frag_ptr; free(frag->x); free(frag->y); free(frag->z); free(frag->var); free(frag->w); free(frag); *frag_ptr = NULL; } void CenterFrag(FragCds *frag) { int i; double x, y, z, len; len = (double) frag->fraglen; x = y = z = 0.0; for (i = 0; i < frag->fraglen; ++i) { x += frag->x[i]; y += frag->y[i]; z += frag->z[i]; } frag->center[0] = x / len; frag->center[1] = y / len; frag->center[2] = z / len; for (i = 0; i < frag->fraglen; ++i) { frag->x[i] -= frag->center[0]; frag->y[i] -= frag->center[1]; frag->z[i] -= frag->center[2]; } } void CenterFragCA(FragCds *frag) { int i, center; center = (frag->fraglen - 1) / 2; frag->center[0] = frag->x[center]; frag->center[1] = frag->y[center]; frag->center[2] = frag->z[center]; for (i = 0; i < frag->fraglen; ++i) { frag->x[i] -= frag->center[0]; frag->y[i] -= frag->center[1]; frag->z[i] -= frag->center[2]; } } double DiffDist(FragCds *frag1, FragCds *frag2, double **distmat1, double **distmat2) { int i, j; int len; double sum; len = frag1->fraglen; for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) distmat1[i][j] = sqrt(SqrFragCdsDist(frag1, i, frag1, j)); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) distmat2[i][j] = sqrt(SqrFragCdsDist(frag2, i, frag2, j)); sum = 0.0; for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) sum += mysquare(distmat2[i][j] - distmat1[i][j]); /* sum = sqrt(sum);*/ /* sum /= (double) len * len; */ return(sum); } double SqrFragCdsDist(FragCds *cds1, int atom1, FragCds *cds2, int atom2) { double sqrdist; double xdist, ydist, zdist; double xx, yy, zz; xdist = cds2->x[atom2] - cds1->x[atom1]; ydist = cds2->y[atom2] - cds1->y[atom1]; zdist = cds2->z[atom2] - cds1->z[atom1]; xx = mysquare(xdist); yy = mysquare(ydist); zz = mysquare(zdist); sqrdist = xx + yy + zz; return(sqrdist); } double RadGyrSqrFrag(const FragCds *frag) { int i; double sum, tmpx, tmpy, tmpz; const double *x = frag->x, *y = frag->y, *z = frag->z; sum = 0.0; for (i = 0; i < frag->fraglen; ++i) { tmpx = x[i]; tmpy = y[i]; tmpz = z[i]; sum += (tmpx * tmpx + tmpy * tmpy + tmpz * tmpz); } return(sum); } void PrintFragCds(FragCds *cds) { int i; fprintf(stderr, "\n fraglen = %d \n", cds->fraglen); for (i = 0; i < cds->fraglen; ++i) { fprintf(stderr, " %4d %8.3f %8.3f %8.3f\n", i+1, cds->x[i], cds->y[i], cds->z[i]); } fprintf(stderr, " END \n\n"); } theseus_src/FragCds.h000644 000765 000765 00000003124 12153671503 016202 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef FRAGCOORDS_SEEN #define FRAGCOORDS_SEEN typedef struct FragCds_ { int fraglen; /* number of coordinates */ double *x, *y, *z; /* x,y,z atomic coordinates */ double *w; /* weight = o/b */ double *var; double center[3]; /* centroid of coordinates */ } FragCds; FragCds *FragCdsAlloc(int fraglen); void FragCdsFree(FragCds **frag_ptr); void CenterFrag(FragCds *frag); void CenterFragCA(FragCds *frag); double DiffDist(FragCds *frag1, FragCds *frag2, double **distmat1, double **distmat2); double SqrFragCdsDist(FragCds *cds1, int atom1, FragCds *cds2, int atom2); double RadGyrSqrFrag(const FragCds *frag); void PrintFragCds(FragCds *cds); #endif theseus_src/FragDist.c000644 000765 000765 00000006536 12153671503 016401 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "DLTutils.h" #include "FragCds.h" #include "QuarticHornFrag.h" #include "FragDist.h" void FragDist(CdsArray *cdsA, int fraglen, int center_ca) { int coord1, coord2; int i, k, offset, tmp, num, count; FragCds *frag1 = NULL, *frag2 = NULL; double *coeff = NULL; double var; FILE *distfile = NULL, *distfile2 = NULL; double biggest; double *array = NULL; distfile = fopen("frags_dist.txt", "w"); distfile2 = fopen("frags_dist2.txt", "w"); coeff = (double *) calloc(5, sizeof(double)); frag1 = FragCdsAlloc(fraglen); frag2 = FragCdsAlloc(fraglen); offset = (fraglen - 1) / 2; num = cdsA->vlen * cdsA->cnum * (cdsA->cnum - 1) / 2; array = (double *) calloc(num, sizeof(double)); biggest = 0.0; count = 0; for (coord1 = 0; coord1 < cdsA->cnum; ++coord1) { for (coord2 = coord1 + 1; coord2 < cdsA->cnum; ++coord2) { for (i = offset; i < cdsA->vlen - offset; ++i) { for (k = 0; k < fraglen; ++k) { tmp = i + k - offset; frag1->x[k] = cdsA->cds[coord1]->x[tmp]; frag1->y[k] = cdsA->cds[coord1]->y[tmp]; frag1->z[k] = cdsA->cds[coord1]->z[tmp]; frag2->x[k] = cdsA->cds[coord2]->x[tmp]; frag2->y[k] = cdsA->cds[coord2]->y[tmp]; frag2->z[k] = cdsA->cds[coord2]->z[tmp]; } if (center_ca == 1) { CenterFragCA(frag1); CenterFragCA(frag2); } else if (center_ca == 2) { CenterFrag(frag1); CenterFrag(frag2); } var = QuarticHornFrag((const FragCds *) frag1, (const FragCds *) frag2, coeff); fprintf(distfile, "%-16.8e \n", var); fprintf(distfile2, "%-16.8e \n", sqrt(var)); if (var > biggest) biggest = var; array[count] = sqrt(var); ++count; } } } FragCdsFree(&frag1); FragCdsFree(&frag2); free(coeff); fclose(distfile); fclose(distfile2); free(array); exit(EXIT_SUCCESS); } theseus_src/FragDist.h000644 000765 000765 00000001773 12153671503 016404 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef FRAGDIST_SEEN #define FRAGDIST_SEEN #include "pdbMalloc.h" void FragDist(CdsArray *cdsA, int fraglen, int center_ca); #endif theseus_src/gaussian_sim_marginal.c000644 000765 000765 00000233342 12153671503 021227 0ustar00theobaltheobal000000 000000 /* gaussian_sim_marginal Copyright (C) 2013 Douglas L. Theobald This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . -/_|:|_|_\- */ /****************************************************************************** * * File: gaussian_sim_marginal.c * * Function: * * Author(s): Douglas L. Theobald * * Copyright: Copyright (c) 2013 Douglas L. Theobald * All Rights Reserved. * * Source: Started anew. * * Notes: * * Change History: * 2011_04_15_nnn Started source * *****************************************************************************/ // gcc -O3 -ffast-math -Wall -Werror -std=c99 -pedantic -o gaussian_sim_marginal -lgsl -lgslcblas gaussian_sim_marginal.c #include #include #include #include #ifdef __linux__ #include #endif #include #include #include #include #include #include #include #include #include #include #include #include #include #include #define LN2PI (M_LN2 + M_LNPI) double burnin = 0.0; int iters = 1000000; double nu = 1.0; int dim = 1; /* number of params */ int hdim = 1; /* # hierarchical params */ int ndata = 100; int nd; double lambda_0 = 1.0; unsigned long int seed = 0; int expo_model = 0; int gauss_model = 0; int write_files = 0; int thrdnum = 1; int parallel = 0; int entropy_calc = 0; double *pave = NULL; /* for use with CalcPCov and CalcPAve */ double *y = NULL; /* posterior param average */ double *h = NULL; /* hyperparameter */ double yt, yt2, x2t; double *musim = NULL; double *lnpost = NULL; double *lnlike = NULL; double *lnprior = NULL; double **x = NULL; /* posterior sample */ double *x2 = NULL; double **data = NULL; /* data */ double **cov = NULL; double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; void Usage(void); void VecPrint(double *vec, const int size) { int i; for (i = 0; i < size; ++i) printf(" %4d [ % 14.8e ]\n", i, vec[i]); printf("\n"); fflush(NULL); } void MatPrintLowerDiag(double **matrix, const int size) { int i, j; printf("\n\n"); for (i = 0; i < size; ++i) { printf("%-2d: [", i); for (j = 0; j <= i; ++j) printf(" % 14.6f", matrix[i][j]); printf(" ]\n"); } printf(" "); for (i = 0; i < size; ++i) printf(" % 14d", i); printf("\n"); fflush(NULL); } void MatPrint(double **matrix, const int size) { int i, j; printf("\n\n"); for (i = 0; i < size; ++i) { printf("%-2d: [", i); for (j = 0; j < size; ++j) printf(" % 14.6f", matrix[i][j]); printf(" ]\n"); } printf(" "); for (i = 0; i < size; ++i) printf(" % 14d", i); printf("\n"); fflush(NULL); } void MatDestroy(double ***matrix_ptr) { double **matrix = *matrix_ptr; if (matrix != NULL) { if (matrix[0] != NULL) { free(matrix[0]); matrix[0] = NULL; } free(matrix); *matrix_ptr = NULL; } } double **MatAlloc(const int rows, const int cols) { int i; double **matrix = NULL; double *matspace = NULL; matspace = (double *) calloc((rows * cols), sizeof(double)); if (matspace == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate matrix space in MatAlloc(): (%d x %d)\n", rows, cols); exit(EXIT_FAILURE); } /* allocate room for the pointers to the rows */ matrix = (double **) malloc(rows * sizeof(double *)); if (matrix == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate room for row pointers in MatAlloc(): (%d)\n", rows); exit(EXIT_FAILURE); } /* now 'point' the pointers */ for (i = 0; i < rows; i++) matrix[i] = matspace + (i * cols); return(matrix); } /* Calculate eigenvalues of a square, symmetric, real matrix, using GSL. Eigenvalues are returned in descending order, largest first. Pointer *eval must be allocated. Input matrix **cov is NOT perturbed. */ void EigenvalsGSL(double **cov, const int dim, double *eval) { double *cov_cpy = NULL; cov_cpy = malloc(dim * dim * sizeof(double)); memcpy(cov_cpy, cov[0], dim * dim * sizeof(double)); gsl_matrix_view m = gsl_matrix_view_array(cov_cpy, dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symm_workspace *w = gsl_eigen_symm_alloc(dim); gsl_eigen_symm(&m.matrix, &evalv.vector, w); gsl_eigen_symm_free(w); free(cov_cpy); } /* This one destroys half of the input matrix **cov */ void EigenvalsGSLDest(double **cov, const int dim, double *eval) { gsl_matrix_view m = gsl_matrix_view_array(cov[0], dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symm_workspace *w = gsl_eigen_symm_alloc(dim); gsl_eigen_symm(&m.matrix, &evalv.vector, w); gsl_eigen_symm_free(w); } void CholeskyGSLDest(double **mat, const int dim) { gsl_matrix_view m = gsl_matrix_view_array(mat[0], dim, dim); gsl_linalg_cholesky_decomp(&m.matrix); } static void RandFillVec(double *vec, int len, int randmeth, const gsl_rng *r2) { int j; for (j = 0; j < len; ++j) { switch (randmeth) { case 1: case 'n': /* normal */ //vec[j] = normal_dev(0.0, 1.0); vec[j] = gsl_ran_gaussian(r2, 1.0); /* printf("\n%f", vec[j]); */ break; case 2: case 'l': /* logistic */ vec[j] = gsl_ran_logistic(r2, 1.0); break; case 3: case 'L': /* Laplacian */ vec[j] = gsl_ran_laplace(r2, 1.0); break; case 4: case 'C': /* Cauchy */ vec[j] = gsl_ran_cauchy(r2, 1.0); break; case 5: case 'g': /* gamma */ vec[j] = gsl_ran_gamma(r2, 1.0, 1.0); break; // case 6: // case 'W': /* Wald = inverse gaussian w/ 1 */ // invgauss_dev(1.0, 1.0, r2); // break; // case 7: // case 'p': /* thirdOpoly */ // vec[j] = thirdOpoly_dev(b, c, d, r2); // printf("%f\n", vec[j]); // break; // case 8: // case 'i': /* inverse gaussian w/ 1 */ // vec[j] = invgauss_dev(3.0, 1.0, r2); // break; // case 9: // case 'E': /* EVD */ // /* a = -0.57722 * b; */ // vec[j] = EVD_dev(0.0, 1.0, r2); // break; // case 10: // case 'c': /* chi-squared */ // vec[j] = chisqr_dev(1.0, 0.0, r2); // break; // case 11: // case 'R': /* Rayleigh - same as Weibull w/2 */ // vec[j] = weibull_dev(1.0, 2.0, r2); // break; case 12: case 'e': /* exponential */ vec[j] = gsl_ran_exponential(r2, 1.0); break; default: printf("\n ERROR888: Bad random param -R '%c' \n", (char) randmeth); Usage(); exit(EXIT_FAILURE); } } } double RandScale(double variance, int randmeth, double b) { double scale; switch(randmeth) { case 1: case 'n': /* normal */ scale = sqrt(variance); break; case 2: case 'l': /* logistic */ scale = sqrt(3.0 * variance) / M_PI; break; case 3: case 'L': /* Laplacian */ scale = sqrt(variance / 2.0); break; case 4: case 'C': /* Cauchy */ scale = 1; break; case 5: case 'g': /* gamma */ scale = sqrt(variance / b); break; // case 6: // case 'W': /* Wald = inverse gaussian w/ 1 */ // scale = 1.0 / variance; // break; // case 7: // case 'p': /* thirdOpoly */ // scale = sqrt(variance); // break; // case 8: // case 'i': /* inverse gaussian w/ 1 */ // a = 3.0; // scale = a*a*a / variance; // break; // case 9: // case 'E': /* EVD */ // scale = sqrt(6.0 * variance) / M_PI; // break; // case 10: // case 'c': /* chi-squared */ // scale = variance / 2.0; // break; // case 11: // case 'R': /* Rayleigh - same as Weibull w/2 */ // scale = sqrt(variance/(2.0 - (M_PI / 2.0))); // break; case 12: case 'e': /* exponential */ scale = sqrt(variance); break; default: scale = sqrt(variance); } return(scale); } void RandVec(double **vec, const int len, const int iters, const gsl_rng *r2) { int i, j, k; double **covmat = MatAlloc(len, len); double **cormat = MatAlloc(len, len); double **tmpmat = MatAlloc(len, len); double *diag = malloc(len * sizeof(double)); double *eval = malloc(len * sizeof(double)); double **tmpvec = MatAlloc(len, iters); double lndet; for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) tmpmat[i][j] = gsl_ran_flat(r2, -1.0, 1.0); for (i = 0; i < len; ++i) tmpmat[i][i] = gsl_ran_flat(r2, 0.0, 1.0); MatPrintLowerDiag(tmpmat, len); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) for (k = 0; k < len; ++k) cormat[i][k] += tmpmat[i][j] * tmpmat[k][j]; printf("\n\"correlation matrix\":"); MatPrintLowerDiag(cormat, len); // PrintCovMatGnuPlot((const double **) covmat, len, mystrcat(cdsA->algo->rootname, "_cor.mat")); for (i = 0; i < len; ++i) diag[i] = gsl_ran_gamma(r2, 2.0, 10.0); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) covmat[i][j] = cormat[i][j] * sqrt(diag[i] * diag[j]); for (i = 0; i < len; ++i) covmat[i][i] += 1.0; printf("\ncovariance matrix:"); MatPrintLowerDiag(covmat, len); for (i = 0; i < len; ++i) diag[i] = covmat[i][i]; printf("\nvariances:\n"); for (i = 0; i < len; ++i) printf("%-3d %f\n", i, diag[i]); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) cormat[i][j] = covmat[i][j] / sqrt(diag[i] * diag[j]); printf("\ntrue correlation matrix:"); MatPrintLowerDiag(cormat, len); // EigenvalsGSL(cormat, len, eval); // // printf("\neigenvalues:\n"); // // for (i = 0; i < len; ++i) // printf("%-3d %f\n", i, eval[i]); // // lndet = 0.0; // for(i = 0; i < len; ++i) // lndet += log(eval[i]); // // printf("logdet: %f\n", lndet); EigenvalsGSL(covmat, len, eval); printf("\neigenvalues:\n"); for (i = 0; i < len; ++i) printf("%-3d %f\n", i, eval[i]); lndet = 0.0; for(i = 0; i < len; ++i) lndet += log(eval[i]); printf("logdet: %f\n", lndet); double entropy = 0.5 * len * log(2.0 * M_PI * M_E) + 0.5 * lndet; printf("\nentropy: %14.3f", entropy); CholeskyGSLDest(covmat, len); printf("\nCholesky lower diagonal matrix:"); MatPrintLowerDiag(covmat, len); fflush(NULL); for (i = 0; i < len; ++i) RandFillVec(tmpvec[i], iters, 1, r2); for (i = 0; i < iters; ++i) for (j = 0; j < len; ++j) for (k = 0; k <= j; ++k) /* because covmat is lower diagonal, uppper should be all zeros */ vec[j][i] += covmat[j][k] * tmpvec[k][i]; // for (i = 0; i < iters; ++i) // { // printf("UNIFORM %4d", i); // for (j = 0; j < len; ++j) // printf(" %14.10f", erf(vec[j][i]/sqrt(2.0))); // printf("\n"); // } // fflush(NULL); MatDestroy(&tmpvec); MatDestroy(&tmpmat); MatDestroy(&covmat); MatDestroy(&cormat); free(diag); free(eval); } /* Calculate harmonic mean estimator, which should never be used, but we determine it for fun and to see how bad it actually is. As boni, we get the log arithmetic mean likelihood and log geometric mean likelihood. */ double CalcHarmonicMean(const double *ll, const int len) { double blik, mlik, hmlik, amlik, diff, ediff, liksi, harm_mean, var, tmp; int i; /* first center the log-likelihoods, as the likelihoods are probably too small to represent. */ blik = 0.0; for (i = 0; i < len; ++i) blik += ll[i]; blik /= len; mlik = hmlik = amlik = 0.0; for (i = 0; i < len; ++i) { liksi = ll[i]; diff = liksi - blik; ediff = exp(diff); if (isfinite(ediff)) { mlik += ediff; hmlik += 1.0 / ediff; } amlik += liksi; } amlik /= len; var = 0.0; for (i = 0; i < len; ++i) { tmp = ll[i] - amlik; var += tmp*tmp; } var /= len; /* if (badsamp > 0) printf("\nWARNING: %d samples excluded, not finite\n", badsamp); */ harm_mean = blik - log(hmlik) + log(len); printf("\n%-22s% 14d", "samples:", len); printf("\n%-22s% 16.4f", "log arithmetic mean:", log(mlik / len) + blik); printf("\n%-22s% 16.4f", "log geometric mean:", amlik); printf("\n%-22s% 16.4f", "log harmonic mean:", harm_mean); printf("\n%-22s% 16.4f", "variance of log like:", var); printf("\n%-22s% 16.4f", "log normal estimate:", amlik - 0.5 * var); printf("\n%-22s% 16.4f", "DIC:", amlik - var); //printf("\n%-22s% 16.4f", "BICM_19 estimate:", amlik + var - 0.5 * dim * log(ndata)); printf("\n%-22s% 16.4f", "BICM_20 estimate:", amlik - var * (log(ndata) - 1.0)); printf("\n%-22s% 16.4f", "BICM_DLT estimate:", amlik - var * log(ndata) + var * (ndata-1.0)/ndata); //printf("\n%-22s% 16.4f", "BICM_DLT2 estimate:", amlik - var * (log(ndata)-1.0) + var * (ndata-1.0)/ndata); printf("\n"); fflush(NULL); return(harm_mean); } double average(const double *data, const int dim) { double m = 0.0; int i = dim; while(i-- > 0) m += *data++; return(m / (double) dim); } double variance(const double *data, const int dim, const double mean) { double v = 0.0, tmpv; int i = dim; while(i-- > 0) { tmpv = *data++ - mean; v += (tmpv * tmpv); } return(v / dim); } /* Calculate the bias in the entropy estimate due to deviation from Normality. Based on on Edgeworth expansion of a PDF in terms of its cumulants (moments). The bias term is substracted from the usual multivariate Gaussian entropy: 0.5 * d * log(2.0 * M_PI * M_E) + 0.5 * lndet where lndet is the log of the determinant of the d*d covariance matrix. Multivariate third order corrections (using the skewness) come from Van Hulle 2005: See: Marc M. Van Hulle (2005) "Multivariate Edgeworth-based entropy estimation." 2005 IEEE Workshop on Machine Learning for Signal Processing, Conference Proceedings 28-28 Sept. 2005 pp 311 - 316 or Marc M. Van Hulle (2005) "Edgeworth Approximation of Multivariate Differential Entropy" Neural Computation 17, 1903–1910 See equation 2.2. The fourth order corrections (kurtosis terms) are univariate only; they don't account for cross-kurtosis between dimensions. Fourth order corrections are from Comon 1994: Comon, P. (1994) "Independent component analysis, a new concept?" Signal processing 36, 287–314. Amari 1996 also has similar 4th order corrections, but they seem to be wrong: Amari, S.-I., Cichocki, A. and Yang, H. H. (1996) "A new learning algorithm for blind signal separation." Advances in neural information processing systems 8 Eds. D. Touretzky, M. Mozer, and M. Hasselmo. MIT Press, Cambridge. 757–763 (1996). */ double CalcEdgeworthVanHulleEntropy(double **vec, int dim, int len) { int i, j, k, m; double *ave = NULL; double *std = NULL; double *eval = NULL; double **dif = MatAlloc(dim,len); double term1, term2, term3; double term4, term5, term6; double t3, t4; double kappa_iii, kappa_iij, kappa_ijk; double kappa_iiii; double entropy, bias, lnscale, lndet, sum, var; double **cor = MatAlloc(dim,dim); double **cov = MatAlloc(dim,dim); double invlen = 1.0/(len-1); ave = malloc(dim * sizeof(double)); std = malloc(dim * sizeof(double)); eval = malloc(dim * sizeof(double)); /* First, normalize data vector to 0 mean, unit 1 variance */ for (i = 0; i < dim; ++i) ave[i] = average(vec[i], len); //VecPrint(ave, dim); for (i = 0; i < dim; ++i) for (j = 0; j < len; ++j) dif[i][j] = vec[i][j] - ave[i]; for (i = 0; i < dim; ++i) { var = 0.0; for (j = 0; j < len; ++j) var += dif[i][j] * dif[i][j]; std[i] = sqrt(var * invlen); } //VecPrint(std, dim); /* Save the determinant of the scale transformation */ lnscale = 0.0; for (i = 0; i < dim; ++i) lnscale += log(std[i]); /* rescale centered data */ for (i = 0; i < dim; ++i) std[i] = 1.0 / std[i]; for (i = 0; i < dim; ++i) for (j = 0; j < len; ++j) dif[i][j] *= std[i]; /* Calculate the covariance matrix of transformed data (= correlation matrix) */ for (i = 0; i < dim; ++i) { for (j = 0; j <= i; ++j) { sum = 0.0; for (k = 0; k < len; ++k) sum += dif[i][k] * dif[j][k]; cor[i][j] = cor[j][i] = sum * invlen; } } // printf ("\n\nEdgeworth correlation matrix:"); // MatPrintLowerDiag(cor, dim); // // for (i = 0; i < dim; ++i) // for (j = 0; j < dim; ++j) // cov[i][j] = cor[i][j] / (std[i] * std[j]); // // printf ("\n\nEdgeworth covariance matrix:"); // MatPrintLowerDiag(cov, dim); EigenvalsGSL(cor, dim, eval); VecPrint(eval, dim); lndet = 0.0; for (i = 0; i < dim; i++) { if (isgreater(eval[i], DBL_EPSILON)) { lndet += log(eval[i]); } else { printf("\n WARNING: excluding eigenvalue %d from determinant calculation", i); printf("\n WARNING: eigenvalue[%d] = %g < %g", i, eval[i], FLT_EPSILON); } } term1 = 0.0; term4 = 0.0; term5 = 0.0; term6 = 0.0; for (i = 0; i < dim; ++i) { kappa_iii = 0.0; kappa_iiii = 0.0; for (j = 0; j < len; ++j) { t3 = dif[i][j] * dif[i][j] * dif[i][j]; kappa_iii += t3; /* skewness */ kappa_iiii += t3 * dif[i][j]; /* kurtosis */ } kappa_iii *= invlen; kappa_iiii *= invlen; kappa_iiii -= 3.0; t3 = kappa_iii * kappa_iii; t4 = kappa_iiii * kappa_iiii; term1 += t3; term4 += t4; term5 += t3*t3; term6 += t3 * kappa_iiii; } term2 = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) { if (i != j) { kappa_iij = 0.0; for (k = 0; k < len; ++k) kappa_iij += dif[i][k] * dif[i][k] * dif[j][k]; kappa_iij *= invlen; term2 += kappa_iij * kappa_iij; } } } term3 = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < i; ++j) { for (k = 0; k < j; ++k) { kappa_ijk = 0.0; for (m = 0; m < len; ++m) kappa_ijk += dif[i][m] * dif[j][m] * dif[k][m]; kappa_ijk *= invlen; term3 += kappa_ijk * kappa_ijk; } } } /* There are d \kappa_{i,i,i} terms, 2 {d \choose 2} \kappa_{i,i,j} terms, and {d \choose 3} \kappa_{i,j,k} terms. gsl_sf_choose (unsigned int n, unsigned int m) */ /* The following is based on Comon, P. (1994) Signal processing 36, 287–314. See eqn 3.4 (Theorem 14). The similar equations (7 & 8) in Amari, Cichocki, and Yang (1996) seem to be wrong. */ bias = (term1 + 3.0 * term2 + term3 / 6.0) / 12.0 + term4/48.0 + 7.0*term5/48.0 - term6/8.0; printf("\nEdgeworth term1: %g", term1/ 12.0); printf("\nEdgeworth term2: %g", 3.0*term2/ 12.0); printf("\nEdgeworth term3: %g", term3/(6.0*12.0)); printf("\nEdgeworth term4: %g", +term4/48.0); printf("\nEdgeworth term5: %g", +7.0*term5/48.0); printf("\nEdgeworth term6: %g\n", - term6/8.0); printf("\nln(det): %14.3f", lndet); entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; printf("\nwhite entropy: %14.3f", entropy); printf("\nbias: %14.3f", bias); printf("\nln(scale): %14.3f", lnscale); printf("\nNaive N-entropy: %14.3f", entropy + lnscale); //entropy = entropy - bias + lnscale; printf("\nEdgeworth entropy: %14.3f", entropy - term1/12.0 + lnscale); printf("\nEdgeworth entropy (4th order): %14.3f", entropy - bias + lnscale); printf("\n\n"); entropy = entropy - bias + lnscale; // /* From eqns (7 & 8) in Amari, Cichocki, and Yang (1996). // Seems to be wrong. */ // term1 = 0.0; // term4 = 0.0; // term5 = 0.0; // term6 = 0.0; // for (i = 0; i < dim; ++i) // { // kappa_iii = 0.0; // kappa_iiii = 0.0; // for (j = 0; j < len; ++j) // { // t3 = dif[i][j] * dif[i][j] * dif[i][j]; // kappa_iii += t3; /* skewness */ // kappa_iiii += t3 * dif[i][j]; /* kurtosis */ // } // // kappa_iii *= invlen; // kappa_iiii *= invlen; // kappa_iiii -= 3.0; // // t3 = kappa_iii * kappa_iii; // t4 = kappa_iiii * kappa_iiii; // term1 += t3; // term4 += t4; // term5 += t4 * kappa_iiii; // k_4^3; // term6 += t3 * kappa_iiii; // k_3^2 k_4 // } // // bias = (term1 + 3.0 * term2 + term3 / 6.0) / 12.0 + term4/48.0 - term5/16.0 - 5.0*term6/8.0; // // printf("\nEdgeworth term1: %g", term1/ 12.0); // printf("\nEdgeworth term2: %g", 3.0*term2/ 12.0); // printf("\nEdgeworth term3: %g", term3/(6.0*12.0)); // printf("\nEdgeworth term4: %g", +term4/48.0); // printf("\nEdgeworth term5: %g", -term5/16.0); // printf("\nEdgeworth term6: %g\n", - 5.0*term6/8.0); // // printf("\nln(det): %14.3f", lndet); // // entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; // // printf("\nwhite entropy: %14.3f", entropy); // printf("\nbias: %14.3f", bias); // printf("\nln(scale): %14.3f", lnscale); // // printf("\nNaive N-entropy: %14.3f", entropy + lnscale); // // //entropy = entropy - bias + lnscale; // // printf("\nEdgeworth entropy: %14.3f", entropy - term1/12.0 + lnscale); // printf("\nEdgeworth entropy: %14.3f", entropy - bias + lnscale); // printf("\n\n"); MatDestroy(&dif); MatDestroy(&cor); MatDestroy(&cov); free(eval); free(std); free(ave); return(entropy); } void CalcPAve(void) { int i, j; for (i = 0; i < dim; ++i) pave[i] = 0.0; for (i = 0; i < iters; ++i) for (j = 0; j < dim; ++j) pave[j] += x[j][i]; for (i = 0; i < dim; ++i) pave[i] /= iters; } void CalcPCov(void) { int i, j, k; double tmpi, tmpj, sum; double inviters = 1.0/(iters-1.0); //printf("\n%4d %g", iters, inviters); for (i = 0; i < dim; ++i) { for (j = 0; j <= i; ++j) { sum = 0.0; for (k = 0; k < iters; ++k) { tmpi = x[i][k] - pave[i]; tmpj = x[j][k] - pave[j]; sum += tmpi * tmpj; //printf("\n%4d %4d %4d: %16.8f %16.8f", i, j, k, tmpi, tmpj); } cov[i][j] = cov[j][i] = sum * inviters; //printf("\n%4d %4d: %16.8f %16.8f %16.8f", i, j, cov[i][j], sum*inviters, sum); } } } /* The Laplace-Metropolis estimator for calculating the marginal likelihood from metropolis samples from the posterior distribution. Steven M. Lewis, Adrian E. Raftery (1997) "Estimating Bayes Factors via Posterior Stimulation with the Laplace-Metropolis Estimator." Journal of the American Statistical Association, 92(438):648-655 Using equation 4, esp. see pp 649-650, first method to estimate \theta*. IME, this is extremely accurate (using Gold Standard as a reference). NB: REQUIRES CalcPAve() and CalcPCov() to have already calculated ave and cov. */ double CalcLaplaceMet(void) { int i, j; int maxind, runind; double maxpost, lndet, lapmet, expmet, lnh, entropy, lnfish, edge_entropy; double *eval = NULL; printf("Calculating Laplace approximation ...\n"); fflush(NULL); CalcPAve(); CalcPCov(); for (i = 0; i < dim; ++i) printf("\nave p[%3d]:% 16.4f (+/- %16.4f)", i, pave[i], sqrt(cov[i][i])); printf ("\n\nParameter covariance matrix (estimate of minus inverse Hessian):"); MatPrint(cov, dim); //////////////////////////////////////////////////////////////////////////////////////////////// eval = calloc(dim, sizeof(double)); EigenvalsGSL(cov, dim, eval); lndet = lnfish = 0.0; for (i = 0; i < dim; i++) { if (isgreater(eval[i], DBL_EPSILON)) { lndet += log(eval[i]); lnfish -= log(ndata * eval[i]); } else { printf("\n WARNING: excluding eigenvalue %d from determinant calculation", i); printf("\n WARNING: eigenvalue[%d] = %g < %g", i, eval[i], FLT_EPSILON); } } printf("\nln(FI): %14.3f", lnfish); printf("\nln(det): %14.3f", lndet); printf("\n-d ln(n): %14.3f", -dim * log(ndata)); printf("\ndet: %g\n", exp(lndet)); for (i = 0; i < dim; i++) printf ("\neigenvalue[%d] = %g", i, eval[i]); printf ("\n"); fflush(NULL); free(eval); //////////////////////////////////////////////////////////////////////////////////////////////// for (i = 0; i < dim; ++i) { for (j = 0; j <= i; ++j) { if (cov[i][j] == 0.0) cov[i][j] = cov[j][i] = 0.0; else cov[i][j] = cov[j][i] = cov[i][j] / sqrt(cov[i][i] * cov[j][j]); } } // for (i = 0; i < dim; ++i) // cov[i][i] = 1.0; printf ("\nParameter correlation matrix:"); MatPrintLowerDiag(cov, dim); //////////////////////////////////////////////////////////////////////////////////////////////// /* Find the parameters with the maximum posterior prob */ maxpost = -DBL_MAX; maxind = 0; runind = 0; for (i = 0; i < iters; ++i) { //printf("\nlnpost[%6d]: %g %g", i, lnpost[i], maxpost); lnh = lnprior[i] + lnlike[i]; if (maxpost < lnh) { maxpost = lnh; maxind = i; } } printf("\n%-25s% 16.4f", "Max log posterior - p(D):", maxpost); printf("\n%-25s% 16.4f", "Max log prior:", lnprior[maxind]); printf("\n%-25s% 16.4f", "Max log likelihood:", lnlike[maxind]); // for (i = 0; i < dim; ++i) // printf("\nmax logPost p[%d]: % 16.4f", i, x[i][maxind]); // // printf("\n%.4f", x[0][maxind]); // for (i = 1; i < dim; ++i) // printf(":%.4f", x[i][maxind]); // printf("\n"); lapmet = maxpost + 0.5 * lndet + 0.5 * dim * log(2.0 * M_PI); printf("\n\nLog marginal likelihood ln p(x):"); printf("\n%-30s% 16.4f\n\n", "Laplace-Metropolis:", lapmet); printf("Laplace approximation done ...\n"); fflush(NULL); entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; printf("Calculating Edgeworth entropy approximation ...\n"); fflush(NULL); edge_entropy = CalcEdgeworthVanHulleEntropy(x, dim, iters); expmet = avelnprior + avelnlike + edge_entropy; printf("\n%-30s% 16.4f", "Posterior N-entropy:", entropy); printf("\n%-30s% 16.4f", "Edgeworth entropy:", edge_entropy); printf("\n%-30s% 16.4f", "Expected-Metropolis:", expmet); printf("\n%-30s% 16.4f", "varlnpost:", varlnpost); printf("\n%-30s% 16.4f", "DLT-Metropolis:", avelnprior + avelnlike - varlnpost * (log(ndata) - log(2.0 * M_PI * M_E))); printf("\n%-30s% 16.4f\n", "DLT-Metropolis, no prior:", avelnlike - varlnpost * (log(ndata) - log(2.0 * M_PI * M_E))); printf("\n%-30s% 16.4f", "Ave lnPrior:", avelnprior); printf("\n%-30s% 16.4f\n", "Ave lnLike:", avelnlike); fflush(NULL); return(lapmet); } double CalcLaplaceMetUni(void) { int i; int maxind, runind; double maxpost, lndet, lapmet, expmet, lnh, entropy, lnfish, edge_entropy; double ave, var; printf("Calculating Laplace approximation ...\n"); fflush(NULL); ave = average(x[0], iters); var = variance(x[0], iters, ave); lndet = log(var); lnfish = -log(nd * var); //////////////////////////////////////////////////////////////////////////////////////////////// printf("\nln(FI): %14.3f", lnfish); printf("\nln(det): %14.3f", lndet); printf("\n-d ln(n): %14.3f", -log(nd)); printf("\ndet: %g\n", exp(lndet)); fflush(NULL); //////////////////////////////////////////////////////////////////////////////////////////////// /* Find the parameters with the maximum posterior prob */ maxpost = -DBL_MAX; maxind = 0; runind = 0; for (i = 0; i < iters; ++i) { //printf("\nlnpost[%6d]: %g %g", i, lnpost[i], maxpost); lnh = lnprior[i] + lnlike[i]; if (maxpost < lnh) { maxpost = lnh; maxind = i; } } printf("\n%-25s% 16.4f", "Max log posterior - p(D):", maxpost); printf("\n%-25s% 16.4f", "Max log prior:", lnprior[maxind]); printf("\n%-25s% 16.4f", "Max log likelihood:", lnlike[maxind]); // for (i = 0; i < dim; ++i) // printf("\nmax logPost p[%d]: % 16.4f", i, x[i][maxind]); // // printf("\n%.4f", x[0][maxind]); // for (i = 1; i < dim; ++i) // printf(":%.4f", x[i][maxind]); // printf("\n"); lapmet = maxpost + 0.5 * lndet + 0.5 * log(2.0 * M_PI); printf("\n\nLog marginal likelihood ln p(x):"); printf("\n%-30s% 16.4f\n\n", "Laplace-Metropolis:", lapmet); printf("Laplace approximation done ...\n"); fflush(NULL); entropy = 0.5 * log(2.0 * M_PI * M_E) + 0.5 * lndet; expmet = avelnprior + avelnlike + entropy; printf("Calculating Edgeworth entropy approximation ...\n"); fflush(NULL); edge_entropy = CalcEdgeworthVanHulleEntropy(x, 1, iters); printf("\n%-30s% 16.4f", "Posterior N-entropy:", entropy); printf("\n%-30s% 16.4f", "Edgeworth entropy:", edge_entropy); printf("\n%-30s% 16.4f", "Expected-Metropolis:", expmet); printf("\n%-30s% 16.4f", "varlnpost:", varlnpost); printf("\n%-30s% 16.4f", "DLT-Metropolis:", avelnprior + avelnlike - varlnpost * (log(nd) - log(2.0 * M_PI * M_E))); printf("\n%-30s% 16.4f\n", "DLT-Metropolis, no prior:", avelnlike - varlnpost * (log(nd) - log(2.0 * M_PI * M_E))); printf("\n%-30s% 16.4f", "Ave lnPrior:", avelnprior); printf("\n%-30s% 16.4f\n", "Ave lnLike:", avelnlike); fflush(NULL); return(lapmet); } /* The simple Gaussian model described on page 203 of Lartillot N, Philippe H. (2006) "Computing Bayes factors using thermodynamic integration." Syst Biol. 55(2):195-207. The real data is all zeros (a "data-free" likelihood). It appears that they have forgotten the normalization constants. */ void SimGaussLP(const double nu, const gsl_rng *r2) { int i, j; double sigma = sqrt(nu / (1.0 + nu)); double sqrtnu = sqrt(nu), xij; double tmp; avelnprior = avelnlike = avelnprlk2 = 0.0; for (i = 0; i < iters; ++i) { lnprior[i] = lnpost[i] = lnlike[i] = 0.0; for (j = 0; j < dim; ++j) { xij = gsl_ran_gaussian(r2, sigma); lnprior[i] += log(gsl_ran_gaussian_pdf(xij, sqrtnu)); lnlike[i] += log(gsl_ran_gaussian_pdf(xij, 1.0)); lnpost[i] += log(gsl_ran_gaussian_pdf(xij, sigma)); x[j][i] = xij; } //printf("\nlnlike[%6d]: %g", i, lnlike[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnpost; varlnpost += tmp * tmp; } varlnpost /= iters; printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "avelnlike/n:", avelnlike/ndata); printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); printf("\n%-22s% 16.4f", "avelnprlk2:", avelnprlk2); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n\n"); } double normal_lnpdf(const double x, const double mean, const double var) { double p; p = (-0.5 * log(2.0 * M_PI * var)) - ((x - mean)*(x - mean) / (2.0 * var)); return (p); } typedef struct { double **x; int idim, len, start, end; } GibbsData; static void *sim_gauss_pth(void *gibbsdata_ptr) { GibbsData *gibbsdata = (GibbsData *) gibbsdata_ptr; int i; const int idim = (const int) gibbsdata->idim; double **x = gibbsdata->x; double tmpmu; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; unsigned long int seed; /* Every thread gets its own rng generator -- otherwise, we get data race junk in valgrind */ T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); //seed = time(NULL) + chain; seed = time(NULL) + (unsigned long int) pthread_self() % gsl_rng_max(r2); //printf("\nseed[%d]:%ld %ld\n", pthread_self(), seed, time(NULL)); gsl_rng_set(r2, seed); //par->r2 = r2; //tmpmu = gsl_ran_gaussian(r2, 10.0); //printf("\nmu[%d]: %g", i, tmpmu); tmpmu = 1.0; for (i = 0; i < gibbsdata->len; ++i) { x[idim][i] = gsl_ran_gaussian_ziggurat(r2, tmpmu); //x[idim][i] = gsl_ran_exponential(r2, tmpmu); //printf("\n%5d %5d % 16.6f", idim, i, x[idim][i]); //data[i][j] = 0.0; } printf("SimGauss thread %3d DONE\n", idim); fflush(NULL); gsl_rng_free(r2); r2 = NULL; pthread_exit((void *) 0); } void SimGaussPth(double **data, GibbsData **gibbsdata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum) { const int len = ndata; int i, rc = 0; for (i = 0; i < thrdnum ; ++i) { gibbsdata[i]->x = data; gibbsdata[i]->idim = i; gibbsdata[i]->len = len; rc = pthread_create(&callThd[i], attr, sim_gauss_pth, (void *) gibbsdata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } for (i = 0; i < thrdnum; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } return; } static void *sim_expo_pth(void *gibbsdata_ptr) { GibbsData *gibbsdata = (GibbsData *) gibbsdata_ptr; int i; const int idim = (const int) gibbsdata->idim; double **x = gibbsdata->x; double tmpmu; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; unsigned long int seed; /* Every thread gets its own rng generator -- otherwise, we get data race junk in valgrind */ T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); //seed = time(NULL) + chain; seed = time(NULL) + (unsigned long int) pthread_self() % gsl_rng_max(r2); //printf("\nseed[%d]:%ld %ld\n", pthread_self(), seed, time(NULL)); gsl_rng_set(r2, seed); //par->r2 = r2; //tmpmu = gsl_ran_gaussian(r2, 10.0); //printf("\nmu[%d]: %g", i, tmpmu); tmpmu = 1.0; for (i = 0; i < gibbsdata->len; ++i) { //x[idim][i] = gsl_ran_gaussian_ziggurat(r2, tmpmu); x[idim][i] = gsl_ran_exponential(r2, tmpmu); //printf("\n%5d %5d % 16.6f", idim, i, x[idim][i]); //data[i][j] = 0.0; } printf("SimGauss thread %3d DONE\n", idim); fflush(NULL); gsl_rng_free(r2); r2 = NULL; pthread_exit((void *) 0); } void SimExpoPth(double **data, GibbsData **gibbsdata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum) { const int len = ndata; int i, rc = 0; for (i = 0; i < thrdnum ; ++i) { gibbsdata[i]->x = data; gibbsdata[i]->idim = i; gibbsdata[i]->len = len; rc = pthread_create(&callThd[i], attr, sim_expo_pth, (void *) gibbsdata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } for (i = 0; i < thrdnum; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } return; } void SimGauss(const gsl_rng *r2) { int i, j; double tmpmu; /* First, generate artificial data */ /* precision/sigma/variance of likelihood is 1.0 */ /* real mu = 0 */ printf("Simulating Gaussian data ...\n"); fflush(NULL); for (i = 0; i < dim; ++i) { //tmpmu = gsl_ran_gaussian(r2, 10.0); //printf("\nmu[%d]: %g", i, tmpmu); tmpmu = 1.0; for (j = 0; j < ndata; ++j) { data[i][j] = gsl_ran_gaussian_ziggurat(r2, tmpmu); //data[i][j] = 0.0; } } } void SimExpo(const gsl_rng *r2) { int i, j; double tmpmu; /* First, generate artificial data */ /* scale of likelihood is 1.0 */ printf("Simulating exponential data ...\n"); fflush(NULL); for (i = 0; i < dim; ++i) { tmpmu = 1; //tmpmu = (1.0 / gsl_ran_exponential(r2, 10000)); printf("\nmu[%d]: %g", i, tmpmu); for (j = 0; j < ndata; ++j) { data[i][j] = gsl_ran_exponential(r2, tmpmu); //printf("\n%g", data[i][j]); //data[i][j] = 0.0; } } printf("\n"); } void CalcCumulants(void) { int i, j; printf("Calculate vector first and second cumulants ...\n"); fflush(NULL); /* for each dim, find the mean of the data */ for (j = 0; j < dim; ++j) { y[j] = 0.0; for (i = 0; i < ndata; ++i) y[j] += data[j][i]; } // for (i = 0; i < dim; ++i) // y[i] /= ndata; for (j = 0; j < dim; ++j) { x2[j] = 0.0; for (i = 0; i < ndata; ++i) x2[j] += data[j][i]*data[j][i]; } yt = 0.0; for (j = 0; j < dim; ++j) yt += y[j]; yt2 = 0.0; for (j = 0; j < dim; ++j) yt2 += y[j]*y[j]; x2t = 0.0; for (j = 0; j < dim; ++j) x2t += x2[j]; } void WriteChain(char *fname, double **chain, const int n, const int d) { FILE *fp = fopen(fname ,"w"); int i, j; for (i = 0; i < n; ++i) { for (j = 0; j < d; ++j) fprintf(fp, "%-18.8f ", chain[j][i]); fprintf(fp, "\n"); } fprintf(fp, "\n\n"); fclose(fp); fflush(NULL); } /* mu = 0 */ /* lambda = precision of prior mu */ void GibbsGauss(const double lambda_0, const gsl_rng *r2) { int i, j; double postvar = 1.0 / (ndata + lambda_0); double postsigma = sqrt(postvar); double tmp, factor, musimj; //double priorvar = 1.0 / lambda_0; const double ln2pi2 = 0.5*log(2.0*M_PI); const double ln2pi = log(2.0*M_PI); double musim2, diffsum; /* Now sample posterior of mu with Gibbs */ printf("Gibbs sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; factor = 1.0 / (lambda_0 + ndata); for (i = 0; i < iters; ++i) { lnprior[i] = lnpost[i] = lnlike[i] = 0.0; for (j = 0; j < dim; ++j) { x[j][i] = musimj = gsl_ran_gaussian_ziggurat(r2, postsigma) + factor * y[j]; //x[j][i] = gsl_ran_exponential(r2, 1.0); //x[j][i] = gsl_ran_gamma(r2, 5.0, 1.0); //x[j][i] = gsl_ran_weibull(r2, 1.0, 2.0); lnlike[i] += -ndata * ln2pi2 -0.5 *(x2[j] - 2.0*musimj*y[j] + ndata*musimj*musimj); } musim2 = 0.0; for (j = 0; j < dim; ++j) musim2 += x[j][i]*x[j][i]; diffsum = 0.0; for (j = 0; j < dim; ++j) { tmp = y[j] * factor - x[j][i]; diffsum += tmp*tmp; } lnprior[i] = 0.5*(-dim*ln2pi + dim*log(lambda_0) - lambda_0 * musim2); lnpost[i] = 0.5*(-dim*ln2pi + dim*log(lambda_0 + ndata) - (lambda_0 + ndata)*diffsum); // for (j = 0; j < dim; ++j) // { // tmpmu = y[j]*factor; // musim[j] = gsl_ran_gaussian(r2, postsigma) + tmpmu; // x[j][i] = musim[j]; // lnprior[i] += normal_lnpdf(musim[j], 0.0, priorvar); // //for (k = 0; k < ndata; ++k) // // lnlike[i] += normal_lnpdf(data[j][k], musim[j], 1.0); // lnlike[i] += -0.5 * ndata * log(2.0*M_PI) // -0.5 *(x2[j] - 2.0*musim[j]*y[j] + ndata*musim[j]*musim[j]); // lnpost[i] += normal_lnpdf(musim[j], tmpmu, postvar); // } //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; printf("Gibbs done ...\n"); fflush(NULL); //printf("\n%-22s% 16.4f", "log c:", -0.5 * log(2.0 * M_PI * varlnpost * M_E) + avelnlike + avelnprior); // this one is probably meaningless printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "explnlike:", -0.5 * (dim * ndata * log(2.0 * M_PI) + x2t - yt2/ndata + dim)); // reference prior printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); double explnprior; explnprior = -0.5*dim*log(2.0 * M_PI) +0.5*dim*log(lambda_0) -0.5*dim*lambda_0/(lambda_0+ndata) -0.5*lambda_0*yt2/((lambda_0+ndata)*(lambda_0+ndata)); printf("\n%-22s% 16.4f", "explnprior:", explnprior); printf("\n%-22s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); printf("\n%-22s% 16.4f", "explnpost:", -0.5 * dim * log(2.0*M_PI*M_E/ndata)); // reference prior printf("\n%-22s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n%-22s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-22s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); printf("\n%-22s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-22s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n\n"); fflush(NULL); if (write_files == 1) WriteChain("gibbs_gauss.txt", x, iters, dim); /* Gibbs with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Gibbs sampling ...\n"); fflush(NULL); double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double lnposti, lnlikei; double inv_ndata = 1.0/ndata; double pi_sigma = sqrt(inv_ndata); double yj_ndata; double delta; for (i = 0; i < iters; ++i) { lnposti = lnlikei = 0.0; for (j = 0; j < dim; ++j) { yj_ndata = y[j]*inv_ndata; musimj = gsl_ran_gaussian(r2, pi_sigma) + yj_ndata; lnlikei += -0.5 * ndata * ln2pi -0.5 *(x2[j] - 2.0*musimj*y[j] + ndata*musimj*musimj); lnposti += normal_lnpdf(musimj, yj_ndata, inv_ndata); } /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } printf("\n%-22s% 16.4f", "pi_avelnlike:", pi_avelnlike/iters); printf("\n%-22s% 16.4f", "pi_avelnpost:", pi_avelnpost); printf("\n%-22s% 16.4f", "posterior pi-entropy:", -pi_avelnpost); printf("\n%-22s% 16.4f", "pi lnlik + entropy:", (pi_avelnlike/iters - pi_avelnpost)); printf("\n%-22s% 16.4f", "pi_varlnpost:", pi_varlnpost/iters); printf("\n%-22s% 16.4f", "pi_DIC:", pi_avelnlike/iters - pi_varlnpost/iters); //printf("\n%-22s% 16.4f", "mean:", mean); printf("\n\n"); fflush(NULL); } void GibbsGaussHierarch(const double phi_0, const gsl_rng *r2) { int i, j; double postvar = 1.0 / (ndata + 1.0); double postsigma = sqrt(postvar); double tmp, musimj; const double ln2pi2 = 0.5*log(2.0*M_PI); const double ln2pi = log(2.0*M_PI); double mu0sim, musum; double postphi = phi_0/(dim*phi_0 + 1); double phisigma = sqrt(postphi); /* Now sample posterior of mu with Gibbs */ printf("Gibbs sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; musum = 0.0; for (i = 0; i < iters; ++i) { lnprior[i] = lnpost[i] = lnlike[i] = 0.0; h[i] = mu0sim = gsl_ran_gaussian_ziggurat(r2, phisigma) + postphi*musum; for (j = 0; j < dim; ++j) { x[j][i] = musimj = gsl_ran_gaussian_ziggurat(r2, postsigma) + postvar * (y[j] + mu0sim); lnlike[i] += - ndata * ln2pi2 - 0.5 *(x2[j] - 2.0*musimj*y[j] + ndata*musimj*musimj); lnprior[i] += - 0.5*ln2pi - 0.5*(musimj - mu0sim)*(musimj - mu0sim); lnpost[i] += - 0.5 * (ndata+1.0) * musimj * musimj + mu0sim*musimj + musimj*y[j] - 0.5* y[j]*y[j]/(ndata+1.0); } lnprior[i] += - 0.5*ln2pi - 0.5*log(phi_0) - 0.5 * mu0sim * mu0sim / phi_0; lnpost[i] += - 0.5*(dim+1)*ln2pi - 0.5*log(phi_0) + 0.5*log(ndata*dim*phi_0+ndata+1.0) + 0.5*(dim-1.0)*log(ndata+1.0) - 0.5*mu0sim*mu0sim*(dim*phi_0+1.0)/phi_0 - 0.5*phi_0 * yt * yt / ((ndata+1.0)*(ndata*dim*phi_0+ndata+1.0)); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); musum = 0.0; for (j = 0; j < dim; ++j) musum += x[j][i]; } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; printf("Gibbs done ...\n"); fflush(NULL); printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); printf("\n%-22s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); printf("\n%-22s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n%-22s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-22s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); printf("\n%-22s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-22s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n\n"); fflush(NULL); if (write_files == 1) { WriteChain("gibbs_gauss_hierarch.txt", x, iters, dim); WriteChain("gibbs_gauss_hierarch_mu0.txt", &h, iters, 1); fflush(NULL); } } void GibbsGaussUni(const double lambda_0, const gsl_rng *r2) { int i; double postvar = 1.0 / (nd + lambda_0); double postsigma = sqrt(postvar); double tmpmu, tmp, factor, musimj; double priorvar = 1.0 / lambda_0; // const double ln2pi2 = 0.5*log(2.0*M_PI); const double ln2pi = log(2.0*M_PI); /* Now simulate posterior of mu with Gibbs */ printf("Gibbs sampling Gaussian uniparameter ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; factor = 1.0 / (lambda_0 + nd); tmpmu = yt/(lambda_0 + nd); for (i = 0; i < iters; ++i) { musimj = gsl_ran_gaussian(r2, postsigma) + tmpmu; x[0][i] = musimj; lnprior[i] = normal_lnpdf(musimj, 0.0, priorvar); lnlike[i] = -0.5 * nd * ln2pi -0.5 *(x2t - 2.0*musimj*yt + nd*musimj*musimj); lnpost[i] = normal_lnpdf(musimj, tmpmu, postvar); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; printf("Gibbs done ...\n"); fflush(NULL); printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "explnlike:", -0.5 * (nd * log(2.0 * M_PI) + x2t - (yt*yt/nd) + 1.0)); // analytical exact, posterior expected ln like, reference prior printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); printf("\n%-22s% 16.4f", "explnprior:", -0.5*(log(2.0 * M_PI) - log(lambda_0) + lambda_0 * (lambda_0 + nd + yt*yt)/((lambda_0+nd)*(lambda_0+nd)) )); // analytical exact printf("\n%-22s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); printf("\n%-22s% 16.4f", "explnpost:", -0.5* (log(2.0*M_PI) - log(nd) + 1.0)); // analytical exact, reference prior printf("\n%-22s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n%-22s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-22s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); printf("\n%-22s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-22s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n\n"); fflush(NULL); if (write_files == 1) WriteChain("gibbs_gauss_uni.txt", x, iters, 1); /* Gibbs with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Gibbs sampling Gaussian uniparameter ...\n"); fflush(NULL); double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double lnposti, lnlikei; double inv_nd = 1.0/nd; double yt_nd; double delta; for (i = 0; i < iters; ++i) { yt_nd = yt*inv_nd; musimj = gsl_ran_gaussian(r2, sqrt(inv_nd)) + yt_nd; lnlikei = -0.5 * nd * ln2pi -0.5 *(x2t - 2.0*musimj*yt + nd*musimj*musimj); lnposti = normal_lnpdf(musimj, yt_nd, inv_nd); /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } printf("\n%-22s% 16.4f", "pi_avelnlike:", pi_avelnlike/iters); printf("\n%-22s% 16.4f", "pi_avelnpost:", pi_avelnpost); printf("\n%-22s% 16.4f", "posterior pi-entropy:", -pi_avelnpost); printf("\n%-22s% 16.4f", "pi lnlik + entropy:", (pi_avelnlike/iters - pi_avelnpost)); printf("\n%-22s% 16.4f", "pi_varlnpost:", pi_varlnpost/iters); printf("\n%-22s% 16.4f", "pi_DIC:", pi_avelnlike/iters - pi_varlnpost/iters); printf("\n\n"); fflush(NULL); } void GibbsGaussPrecUni(const double lambda_0, const gsl_rng *r2) { int i; double tmp, atmp, btmp, binvtmp, musimj; double ln2pi = log(2.0 * M_PI); /* prior is gamma; we assume alpha=1, so that prior is exponential with beta=lambda_0 */ /* Now simulate posterior of mu with Gibbs */ printf("Gibbs sampling Gaussian precision uniparameter ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; atmp = 1.0+0.5*nd; btmp = lambda_0 + 0.5*x2t; binvtmp = 1.0/btmp; for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, atmp, binvtmp); x[0][i] = musimj; lnprior[i] = log(lambda_0) - musimj * lambda_0; lnlike[i] = -0.5*nd*ln2pi + 0.5*nd * log(musimj) - 0.5*musimj*x2t; lnpost[i] = atmp * log(btmp) + (atmp-1.0)*log(musimj)-btmp*musimj - lgamma(atmp); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; printf("Gibbs done ...\n"); fflush(NULL); double Eloglam = gsl_sf_psi((nd+2.0)/2.0) - log(lambda_0+0.5*x2t); double Elam = (nd+2.0)/(2.0 * lambda_0+x2t); double explnlike = -0.5*nd * log(2.0*M_PI) + 0.5*nd*Eloglam - 0.5*x2t * Elam; printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "explnlike:", explnlike); // analytical exact, posterior expected ln like Eloglam = gsl_sf_psi((nd+2.0)/2.0) - log(0.5*x2t); explnlike = 0.5*nd * (Eloglam - log(2.0*M_PI) - 1.0) - 1.0; printf("\n%-22s% 16.4f", "explnlike(ref):", explnlike); // analytical exact, posterior expected ln like, reference prior (beta=0) printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); //printf("\n%-22s% 16.4f", "explnprior:", -0.5*(log(2.0 * M_PI) - log(lambda_0) + lambda_0 * (lambda_0 + nd + yt*yt)/((lambda_0+nd)*(lambda_0+nd)) )); // analytical exact printf("\n%-22s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); //printf("\n%-22s% 16.4f", "explnpost:", -0.5* (log(2.0*M_PI) - log(nd) + 1.0)); // analytical exact, reference prior printf("\n%-22s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n%-22s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-22s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); printf("\n%-22s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-22s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n\n"); fflush(NULL); if (write_files == 1) WriteChain("gibbs_gauss_prec_uni.txt", x, iters, 1); /* Gibbs with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Gibbs sampling Gaussian uniparameter ...\n"); fflush(NULL); double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double lnposti, lnlikei; double delta; atmp = 0.5*nd; btmp = 0.5*x2t; binvtmp = 1.0/btmp; for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, atmp, binvtmp); lnlikei = -0.5*nd*ln2pi + 0.5*nd * log(musimj) - 0.5*musimj*x2t; lnposti = atmp * log(btmp) + (atmp-1.0)*log(musimj)-btmp*musimj - lgamma(atmp); /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } printf("\n%-22s% 16.4f", "pi_avelnlike:", pi_avelnlike/iters); printf("\n%-22s% 16.4f", "pi_avelnpost:", pi_avelnpost); printf("\n%-22s% 16.4f", "posterior pi-entropy:", -pi_avelnpost); printf("\n%-22s% 16.4f", "pi lnlik + entropy:", (pi_avelnlike/iters - pi_avelnpost)); printf("\n%-22s% 16.4f", "pi_varlnpost:", pi_varlnpost/iters); printf("\n%-22s% 16.4f", "pi_DIC:", pi_avelnlike/iters - pi_varlnpost/iters); printf("\n\n"); fflush(NULL); } void GibbsExpo(const double alpha_0, const gsl_rng *r2) { int i, j; double tmp, musimj; const double beta_0 = alpha_0; /* Now simulate posterior of mu with Gibbs */ printf("Gibbs sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; for (i = 0; i < iters; ++i) { lnprior[i] = lnlike[i] = lnpost[i] = 0.0; for (j = 0; j < dim; ++j) { musim[j] = gsl_ran_gamma(r2, alpha_0 + ndata, 1.0/(beta_0 + y[j])); x[j][i] = musim[j]; lnprior[i] += alpha_0 * log(beta_0) - lgamma(alpha_0) + (alpha_0-1.0)*log(musim[j]) - beta_0*musim[j]; lnlike[i] += ndata*log(musim[j]) - musim[j]*y[j]; lnpost[i] += (alpha_0 + ndata)*log(beta_0+y[j]) - lgamma(alpha_0+ndata) +(alpha_0+ndata-1.0)*log(musim[j]) - musim[j]*(beta_0+y[j]); } //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; printf("Gibbs done ...\n"); fflush(NULL); //printf("\n%-22s% 16.4f", "log c:", -0.5 * log(2.0 * M_PI * varlnpost * M_E) + avelnlike + avelnprior); // this one is probably meaningless printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); printf("\n%-22s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); printf("\n%-22s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n%-22s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-22s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); printf("\n%-22s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-22s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n\n"); fflush(NULL); if (write_files == 1) WriteChain("gibbs_expo.txt", x, iters, dim); /* Gibbs with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Gibbs sampling ...\n"); fflush(NULL); double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double lnposti, lnlikei; for (i = 0; i < iters; ++i) { lnposti = lnlikei = 0.0; for (j = 0; j < dim; ++j) { musimj = gsl_ran_gamma(r2, ndata, 1.0/y[j]); lnlikei += ndata*log(musimj) - musimj*y[j]; lnposti += ndata*log(y[j]) - lgamma(ndata) +(ndata-1.0)*log(musimj) - musimj*y[j]; } pi_avelnlike += lnlikei; pi_avelnpost += lnposti; } printf("\n%-22s% 16.4f", "pi_avelnlike:", pi_avelnlike/iters); printf("\n%-22s% 16.4f", "pi_avelnpost:", pi_avelnpost/iters); printf("\n%-22s% 16.4f", "posterior pi-entropy:", -pi_avelnpost/iters); printf("\n%-22s% 16.4f", "pi lnlik + entropy:", (pi_avelnlike - pi_avelnpost)/iters); printf("\n\n"); fflush(NULL); } void GibbsExpoUni(const double alpha_0, const gsl_rng *r2) { int i; double tmp, musimj; const double beta_0 = alpha_0; /* Now simulate posterior of mu with Gibbs */ printf("Gibbs sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, alpha_0 + nd, 1.0/(beta_0 + yt)); x[0][i] = musimj; lnprior[i] = alpha_0 * log(beta_0) - lgamma(alpha_0) + (alpha_0-1.0)*log(musimj) - beta_0*musimj; lnlike[i] = nd*log(musimj) - musimj*yt; lnpost[i] = (alpha_0 + nd)*log(beta_0+yt) - lgamma(alpha_0+nd) +(alpha_0+nd-1.0)*log(musimj) - musimj*(beta_0+yt); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; printf("Gibbs done ...\n"); fflush(NULL); printf("\n%-22s% 16.4f", "varlnpost:", varlnpost); printf("\n%-22s% 16.4f", "avelnlike:", avelnlike); printf("\n%-22s% 16.4f", "explnlike:", nd * (gsl_sf_psi(nd) - log(yt) - 1.0)); printf("\n%-22s% 16.4f", "avelnprior:", avelnprior); printf("\n%-22s% 16.4f", "explnprior:", alpha_0 * log(beta_0) - lgamma(alpha_0) + (alpha_0-1.0) * (gsl_sf_psi(alpha_0 + nd) - log(beta_0+yt)) - beta_0 * (alpha_0+nd)/(beta_0+yt) ); // analytical exact printf("\n%-22s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-22s% 16.4f", "avelnpost:", avelnpost); printf("\n%-22s% 16.4f", "explnpost:", log(yt) - lgamma(nd) + gsl_sf_psi(nd)*(nd-1.0) - nd); printf("\n%-22s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); printf("\n%-22s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n%-22s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-22s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); printf("\n%-22s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-22s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n\n"); fflush(NULL); if (write_files == 1) WriteChain("gibbs_expo_uni.txt", x, iters, 1); /* Gibbs with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Gibbs sampling ...\n"); fflush(NULL); double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double lnposti, lnlikei; for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, nd, 1.0/yt); lnlikei = nd*log(musimj) - musimj*yt; lnposti = nd*log(yt) - lgamma(nd) +(nd-1.0)*log(musimj) - musimj*yt; pi_avelnlike += lnlikei; pi_avelnpost += lnposti; } printf("\n%-22s% 16.4f", "pi_avelnlike:", pi_avelnlike/iters); printf("\n%-22s% 16.4f", "pi_avelnpost:", pi_avelnpost/iters); printf("\n%-22s% 16.4f", "posterior pi-entropy:", -pi_avelnpost/iters); printf("\n%-22s% 16.4f", "pi lnlik + entropy:", (pi_avelnlike - pi_avelnpost)/iters); printf("\n\n"); fflush(NULL); } void Usage(void) { printf("\n < BEGIN MARG > \n"); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" Usage: \n"); printf(" marg [options] \n\n"); printf(" -b burnin (as a fraction) \n"); printf(" -d # of dimensions in models \n"); printf(" -e exponential models \n"); printf(" -f write samples to file \n"); printf(" -g Gaussian models \n"); printf(" -H calculate entropy of data in file \n"); printf(" -i # of samples or sampling iterations \n"); printf(" -l lambda, prior precision \n"); printf(" -n # of data points per dimension \n"); printf(" -p parallel simulation \n"); printf(" -s seed for random number generators \n"); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" < END MARG > \n\n\n"); // printf(" %s< END THESEUS %s >%s \n\n\n", // tc_RED, VERSION, tc_NC); fflush(NULL); } void GetOpts(int argc, char *argv[]) { int option; /* get the options */ while ((option = getopt(argc, argv, "b:d:efgHi:l:m:n:ps:t:")) != -1) { switch (option) { /* case 'P': sscanf(optarg, "%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf", &prior[0], &prior[1], &prior[2], &prior[3], &prior[4], &prior[5], &prior[6], &prior[7], &prior[8], &prior[9], &prior[10], &prior[11]); for (i = 0; i < dim; ++i) prior[i] *= 0.5; break; */ case 'b': burnin = (double) strtod(optarg, NULL); if (burnin > 0.0 && burnin < 1.0) burnin = 1.0 - burnin; else burnin = 0.5; break; case 'd': dim = (int) strtol(optarg, NULL, 10); break; case 'e': expo_model = 1; break; case 'f': write_files = 1; break; case 'g': gauss_model = 1; break; case 'H': entropy_calc = 1; break; case 'i': iters = (int) strtol(optarg, NULL, 10); break; case 'l': lambda_0 = (double) strtod(optarg, NULL); break; case 'n': ndata = (double) strtod(optarg, NULL); break; case 'p': parallel = 1; break; case 's': seed = (int) strtol(optarg, NULL, 10); break; case 't': thrdnum = (int) strtol(optarg, NULL, 10); break; default: perror("\n\n ERROR"); fprintf(stderr, "\nBad option '-%c' \n", optopt); Usage(); exit(EXIT_FAILURE); break; } } } int main(int argc, char *argv[]) { int i, narguments; double hme, marglik; // double ln2pi = log(2.0 * M_PI); const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; if (argc == 1) { Usage(); exit(EXIT_FAILURE); } GetOpts(argc, argv); narguments = argc - optind; /* number of nonoption args */ argv += optind; /* now argv is set with first arg = argv[0] */ thrdnum = dim; GibbsData **gibbsdata = malloc(thrdnum * sizeof(GibbsData *)); pthread_t *callThd = malloc(thrdnum * sizeof(pthread_t)); pthread_attr_t attr; pthread_attr_init(&attr); /* pthread_mutexattr_t mattr; */ /* pthread_mutexattr_init(&mattr); */ /* pthread_mutexattr_settype(&mattr, PTHREAD_MUTEX_ERRORCHECK); */ /* pthread_mutexattr_settype(&mattr, PTHREAD_MUTEX_NORMAL); */ /* pthread_attr_getstacksize (&attr, &stacksize); */ /* printf("\nDefault stack size = %d", (int) stacksize); */ pthread_attr_setdetachstate(&attr, PTHREAD_CREATE_JOINABLE); pthread_attr_setscope(&attr, PTHREAD_SCOPE_SYSTEM); for (i = 0; i < thrdnum; ++i) gibbsdata[i] = malloc(sizeof(GibbsData)); nd = ndata * dim; gsl_rng_env_setup(); if (seed == 0) gsl_rng_default_seed = time(NULL); else gsl_rng_default_seed = seed; T = gsl_rng_ranlxd2; r2 = gsl_rng_alloc(T); //gsl_rng_set (r2, 1); cov = MatAlloc(dim, dim); lnpost = calloc(iters, sizeof(double)); lnlike = calloc(iters, sizeof(double)); lnprior = calloc(iters, sizeof(double)); h = calloc(iters, sizeof(double)); pave = calloc(dim, sizeof(double)); x = MatAlloc(dim, iters); data = calloc(dim, sizeof(double *)); for (i = 0; i < dim; ++i) data[i] = calloc(ndata, sizeof(double)); y = calloc(dim, sizeof(double)); musim = calloc(dim, sizeof(double)); x2 = calloc(dim, sizeof(double)); /************************************************************************************/ if (entropy_calc == 1) { double entropy; RandVec(x, dim, iters, r2); entropy = CalcEdgeworthVanHulleEntropy(x, dim, iters); printf("\n-d ln(n): %14.3f", -dim * log(ndata)); printf("\nentropy: %14.3f", entropy); printf ("\n\n"); fflush(NULL); exit(EXIT_SUCCESS); } /************************************************************************************/ if (parallel == 1) { //SimGaussPth(data, gibbsdata, callThd, &attr, thrdnum); SimExpoPth(data, gibbsdata, callThd, &attr, thrdnum); } else { //SimGauss(r2); SimExpo(r2); } CalcCumulants(); /************************************************************************************/ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nHierarchical gaussian model:\n"); double phi_0 = 1.0 / lambda_0; GibbsGaussHierarch(phi_0, r2); CalcLaplaceMet(); printf("\n%-22s% 14d", "dim:", dim); hme = CalcHarmonicMean(lnlike, iters); printf("\n%-22s% 16.4f\n", "hme:", hme); fflush(NULL); /* gaussian model, hyperprior mu=0 */ marglik = -0.5*(ndata*dim)* log(2.0*M_PI) -0.5*log(ndata*dim*phi_0 + ndata + 1.0) -0.5*(dim-1.0)*log(ndata + 1.0) -0.5*x2t +0.5*yt2/(ndata+1.0) +0.5*phi_0 * yt * yt / ((ndata+1.0)*(ndata*dim*phi_0+ndata+1.0)); printf("\nanalytical marginal likelihood: %16.4f\n", marglik); } /************************************************************************************/ /* gaussian model */ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian model:\n"); GibbsGauss(lambda_0, r2); CalcLaplaceMet(); printf("\n%-22s% 14d", "dim:", dim); hme = CalcHarmonicMean(lnlike, iters); printf("\n%-22s% 16.4f\n", "hme:", hme); fflush(NULL); // marglik = - 0.5 * dim * log(2.0 * M_PI) - 0.5 * dim * log(1.0 + nu); // SimGaussLP marglik = -0.5*(ndata*dim)* log(2.0*M_PI) +0.5*dim*log(lambda_0/(lambda_0+ndata)) -0.5*x2t +0.5*yt2/(lambda_0+ndata); printf("\nanalytical marginal likelihood: %16.4f\n", marglik); } /************************************************************************************/ /* gaussian one-param model, unknown mu location parameter */ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian one-parameter model:\n"); GibbsGaussUni(lambda_0, r2); CalcLaplaceMetUni(); hme = CalcHarmonicMean(lnlike, iters); printf("\n%-22s% 16.4f\n", "hme:", hme); fflush(NULL); marglik = 0.5*(- x2t + yt*yt/(lambda_0+nd) - nd*log(2.0*M_PI) + log(lambda_0/(lambda_0 + nd))); printf("\nanalytical marginal likelihood: %16.4f\n", marglik); } /************************************************************************************/ /* gaussian one-param model, known mu=0, unknown lambda precision parameter */ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian one-parameter precision model:\n"); GibbsGaussPrecUni(lambda_0, r2); CalcLaplaceMetUni(); hme = CalcHarmonicMean(lnlike, iters); printf("\n%-22s% 16.4f\n", "hme:", hme); fflush(NULL); /* gaussian model */ double atmp, btmp; atmp = 1.0+0.5*nd; btmp = lambda_0 + 0.5*x2t; marglik = - 0.5*nd*log(2.0*M_PI) +log(lambda_0) - atmp*log(btmp) + lgamma(atmp); printf("\nanalytical marginal likelihood (normal mu=0): %16.4f\n", marglik); } /************************************************************************************/ /* Exponential model */ if (expo_model == 1) { printf("\n************************************************************************************"); printf("\nExponential model:\n"); GibbsExpo(lambda_0, r2); CalcLaplaceMet(); printf("\n%-22s% 14d", "dim:", dim); hme = CalcHarmonicMean(lnlike, iters); printf("\n%-22s% 16.4f\n", "hme:", hme); fflush(NULL); marglik = 0.0; for (i = 0; i < dim; ++i) marglik += log(lambda_0+y[i]); marglik = dim *(lgamma(lambda_0+ndata)-lgamma(lambda_0)+lambda_0*log(lambda_0)) - (lambda_0+ndata)*marglik; printf("\nanalytical marginal likelihood: %16.4f\n", marglik); } /************************************************************************************/ /* Exponential one-param model */ if (expo_model == 1) { printf("\n************************************************************************************"); printf("\nExponential one-parameter model:\n"); GibbsExpoUni(lambda_0, r2); CalcLaplaceMetUni(); hme = CalcHarmonicMean(lnlike, iters); printf("\n%-22s% 16.4f\n", "hme:", hme); fflush(NULL); marglik = 0.0; for (i = 0; i < dim; ++i) marglik += log(lambda_0+y[i]); marglik = lgamma(lambda_0+nd) - lgamma(lambda_0) + lambda_0*log(lambda_0) - (lambda_0+nd)*log(lambda_0+yt); printf("\nanalytical marginal likelihood: %16.4f\n", marglik); } /************************************************************************************/ // printf("\nwriting files ...\n\n"); printf("\n"); fflush(NULL); // fp = fopen("lnL.txt" ,"w"); // // for (i = 0; i < iters; ++i) // fprintf(fp, "%-12.3f\n", lnlike[i]); // // fprintf(fp, "\n\n"); // fclose(fp); /************************************************************************************/ for (i = 0; i < dim; ++i) free(data[i]); free(data); MatDestroy(&x); free(lnpost); free(lnprior); free(h); free(pave); free(y); free(musim); free(x2); MatDestroy(&cov); pthread_attr_destroy(&attr); for (i = 0; i < thrdnum; ++i) free(gibbsdata[i]); free(gibbsdata); free(callThd); gsl_rng_free(r2); r2 = NULL; exit(EXIT_SUCCESS); } theseus_src/GibbsMet.c000644 000765 000765 00000153034 12153671503 016366 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "Error.h" #include "pdbMalloc.h" #include "pdbStats.h" #include "pdbUtils.h" #include "pdbIO.h" #include "Cds.h" #include "MultiPose.h" #include "PDBCds.h" #include "distfit.h" #include "DLTmath.h" #include "RandCds.h" #include "ProcGSLSVD.h" #include "DLTmath.h" #include "libdistfit/vonmises_dist.h" #include #include #include #include static double CalcLogLGibbs(CdsArray *cdsA); double scale_met3(const double n, const double gamma, const double phi, const double x, const gsl_rng *r2, double loc, double width); double ScaleMax(const double n, const double gamma, const double phi) { return((gamma + sqrt(gamma*gamma + 4.0*phi*(n-1.0)))/(2.0*phi)); } /* Parabolic cylinder function D_n(z) See Abramowitz and Stegun p 510, 13.6.36 also see Ch 19, 19.3, 19.5.1, etc. The parabolic cylinder function a type of conuent hypergeometric function, dened in Gradshteyn and Ryzhik p 1028, section 9.24-9.25. http://mathworld.wolfram.com/ParabolicCylinderFunction.html gsl_sf_hyperg_U calculates the hypergeometric function of the 2nd kind: http://mathworld.wolfram.com/ConfluentHypergeometricFunctionoftheSecondKind.html */ /* NB: THIS IS BROKEN. gsl_sf_hyperg_U doesn't work for some large arguments -- I'm unsure exactly which, but it sucks and makes the fxn useless for me. It does, however, successfully reproduce ALL the tables in A&S (pp 702-710). */ double CalcDnz(const double n, const double z) { return(pow(2.0, 0.5 * n) * exp(-0.25 * z*z ) * gsl_sf_hyperg_U(-0.5 * n, 0.5, 0.5 * z*z)); } /* NB: This is broken for large arguments, because CalcDnz is broken */ double CalcUax(const double a, const double x) { return(CalcDnz(-a-0.5, x)); } double CalcHalfNormChiLik(const double x, const double n, const double gamma, const double phi) { if (x < DBL_MIN) { return(0.0); } else { double logp = (n-1.0) * log(x) - (0.5 * phi * x * x) + (gamma * x); return(exp(logp)); // return(pow(x, n-1.0) * exp((-0.5 * phi * x * x) + (gamma * x))); } } /* Calculates the normalizing constant for the scale factor PDF: P(x) \propto x^(n-1) e^-(phi/2 x^2 - gamma x) The integral for this can be found in Gradshteyn and Ryzhik, p. 365, formula 3.462(1). */ double CalcNormConst(const double n, const double gamma, const double phi) { double tmpx; tmpx = (pow(phi, -0.5 * n) * exp(gamma*gamma / (4.0 * phi))) * (tgamma(n) * CalcDnz(-n, -gamma / sqrt(phi))); // tmpx = (pow(phi, -0.5 * n) * exp(gamma*gamma / (4.0 * phi))) * // (tgamma(n) * CalcUab_large_a(n-0.5, -gamma / sqrt(phi))); return(1.0/tmpx); } double CalcNormConstMm(const double n, const double gamma, const double phi) { double tmpx; tmpx = pow(2.0, 0.5*(n-3.0)) * pow(phi,-0.5*(n+1.0)) * ( sqrt(2.0*phi) * tgamma(0.5*n) * gsl_sf_hyperg_1F1(0.5*n, 0.5, 0.5*gamma*gamma/phi) + 2.0 * gamma * tgamma(0.5*(n+1.0)) * gsl_sf_hyperg_1F1 (0.5*(n+1.0), 1.5, 0.5*gamma*gamma/phi) ); return(1.0/tmpx); } double CalcHalfNormChi(const double x, const double n, const double gamma, const double phi) { return(CalcHalfNormChiLik(x, n, gamma, phi) * CalcNormConstMm(n, gamma, phi)); } double ExpectScale(const double n, const double gamma, const double phi) { return((n+1.0) * CalcUax(n+0.5, -gamma/sqrt(phi))/(sqrt(phi)*CalcUax(n-0.5,-gamma/sqrt(phi)))); //return((n+1.0) * CalcDnz(-n-1.0, -gamma/sqrt(phi))/(sqrt(phi)*CalcDnz(-n,-gamma/sqrt(phi)))); } static void AveCdsGibbs(CdsArray *cdsA) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj = NULL; double invcnum = 1.0 / (double) cnum; memset(avex, 0, vlen * sizeof(double)); memset(avey, 0, vlen * sizeof(double)); memset(avez, 0, vlen * sizeof(double)); for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { avex[i] += cdsj->x[i]; avey[i] += cdsj->y[i]; avez[i] += cdsj->z[i]; } } for (i = 0; i < vlen; ++i) { avex[i] *= invcnum; avey[i] *= invcnum; avez[i] *= invcnum; } } static void RotMatToQuaternion(const double **rot, double *quat) { double trace, s, w, x, y, z; /* convert to quaternion */ trace = rot[0][0] + rot[1][1] + rot[2][2] + 1.0; if( trace > FLT_EPSILON ) { s = 0.5 / sqrt(trace); w = 0.25 / s; x = ( rot[2][1] - rot[1][2] ) * s; y = ( rot[0][2] - rot[2][0] ) * s; z = ( rot[1][0] - rot[0][1] ) * s; } else { if (rot[0][0] > rot[1][1] && rot[0][0] > rot[2][2]) { s = 2.0 * sqrt( 1.0 + rot[0][0] - rot[1][1] - rot[2][2]); x = 0.25 * s; y = (rot[0][1] + rot[1][0] ) / s; z = (rot[0][2] + rot[2][0] ) / s; w = (rot[1][2] - rot[2][1] ) / s; } else if (rot[1][1] > rot[2][2]) { s = 2.0 * sqrt(1.0 + rot[1][1] - rot[0][0] - rot[2][2]); x = (rot[0][1] + rot[1][0] ) / s; y = 0.25 * s; z = (rot[1][2] + rot[2][1] ) / s; w = (rot[0][2] - rot[2][0] ) / s; } else { s = 2.0 * sqrt(1.0 + rot[2][2] - rot[0][0] - rot[1][1]); x = (rot[0][2] + rot[2][0] ) / s; y = (rot[1][2] + rot[2][1] ) / s; z = 0.25 * s; w = (rot[0][1] - rot[1][0] ) / s; } } quat[0] = -w; quat[1] = x; quat[2] = y; quat[3] = z; } static void CdsInnProd2(Cds *cds, const double *wts) { /* (i x k)(k x j) = (i x j) */ /* (3 x N)(N x 3) = (3 x 3) */ int k; double **innerprod2 = NULL; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double xk, yk, zk, wtsi; if (cds->innerprod2 == NULL) innerprod2 = cds->innerprod2 = MatAlloc(3, 3); else innerprod2 = cds->innerprod2; memset(&innerprod2[0][0], 0, 9 * sizeof(double)); for (k = 0; k < cds->vlen; ++k) { wtsi = wts[k]; xk = x[k]; yk = y[k]; zk = z[k]; innerprod2[0][0] += (xk * xk) * wtsi; innerprod2[1][1] += (yk * yk) * wtsi; innerprod2[2][2] += (zk * zk) * wtsi; innerprod2[0][1] += (xk * yk) * wtsi; innerprod2[0][2] += (xk * zk) * wtsi; innerprod2[1][2] += (yk * zk) * wtsi; } innerprod2[1][0] = innerprod2[0][1]; innerprod2[2][0] = innerprod2[0][2]; innerprod2[2][1] = innerprod2[1][2]; printf("tr(X'X) = % e\n", innerprod2[0][0] + innerprod2[1][1] + innerprod2[2][2]); /* Mat3Print(innerprod2); */ } static void CalcCdsPrincAxesGibbs(Cds *cds, double **rotmat, const double *wts) { double *evals = (double *) malloc(3 * sizeof(double)); double det; int i, j; CdsInnProd2(cds, wts); jacobi3_cyc(cds->innerprod2, evals, rotmat, 1e-8); // eigensym((const double **) cds->innerprod2, evals, rotmat, 3); // Mat3TransposeIp(rotmat); EigenSort3b(rotmat, evals); // printf("\nevals:\n"); //Mat3TransposeIp(rotmat); // VecPrint(evals, 3); // printf("\nCalcCdsPrincAxes A:"); // Mat3Print(rotmat); det = Mat3Det((const double **) rotmat); if (det < 0) { // printf("\nNEGATIVE DETERMINANT\n"); for (i = 0; i < 3; ++i) { if (rotmat[i][i] < 0) { for (j = 0; j < 3; ++j) rotmat[i][j] *= -1.0; break; } } // Mat3Print(rotmat); } free(evals); } static double wrap_nPI_pPI(double x) { while(x < -MY_PI) x += 2.0*MY_PI; while(x > MY_PI) x -= 2.0*MY_PI; return(x); } static double mardia_gadsden_target_ratio(const double a, const double b, const double x, const double y) { return(exp(a * (cos(y) - cos(x)) + b * (sin(y) - sin(x))) * cos(y) / cos(x)); } double mardia_gadsden_met3(const double a, const double b, const double x, const gsl_rng *r2, const double width) { double r, y, u; // unsigned long seed = (unsigned long) time(NULL); //y = x + (2.0 * width * gsl_rng_uniform(r2) - width); //y = normal_dev3(x, width, r2); y = x + gsl_ran_gaussian(r2, width); y = wrap_nPI_pPI(y); r = mardia_gadsden_target_ratio(a, b, x, y); u = gsl_rng_uniform(r2); // printf("\nMETROPOLIS: % e % e -- % f % f", x, y, r, u); // fflush(NULL); if (u < r) { // printf("\nACCEPT: 1"); return(y); } else { // printf("\nACCEPT: 0"); return(x); } } static double scale_target_ratio(const double n, const double gamma, const double phi, const double x, const double y) { return(exp(-0.5*phi*(y*y - x*x) + gamma*(y-x)) * pow(y/x, n-1.0)); } double scale_met3(const double n, const double gamma, const double phi, const double x, const gsl_rng *r2, double loc, double width) { double r, y, u; //y = x + (2.0 * width * gsl_rng_uniform(r2) - width); //y = loc + gsl_ran_gaussian(r2, 3.0 * width); y = x + gsl_ran_gaussian(r2, width); //y = x + normal_dev3(0.0, width, r2); if (y < 0.0) y = -y; r = scale_target_ratio(n, gamma, phi, x, y); u = gsl_rng_uniform(r2); //printf("\nMETROPOLIS: % e % e -- % f % f", x, y, r, u); if (u < r) { //printf("\nACCEPT: 1"); return(y); } else { //printf("\nACCEPT: 0"); return(x); } } static double scale_log_target_ratio(const double n, const double gamma, const double phi, const double x, const double y) { double k = 2.0; double theta = 1.0/2.0; double hngamma = -0.5*phi*(y*y - x*x) + gamma*(y-x) + (n-1.0) * log(y/x); //hngamma = 0.0; double prior = (k-1.0) * log(y/x) - (y-x)/theta; // gamma prior return(hngamma + prior); } double scale_log_met3(const double n, const double gamma, const double phi, double x, const gsl_rng *r2, const double loc, const double width, const int iters) { double r, y, u; int i; double jit; for (i = 0; i < iters; ++i) { //y = x + (2.0 * width * gsl_rng_uniform(r2) - width); //y = loc + gsl_ran_gaussian(r2, 3.0 * width); jit = gsl_ran_gaussian(r2, 3.0 * width); //y = x + gsl_ran_gaussian(r2, width); //jit = gsl_rng_uniform(r2) * 0.6 - 0.3; //jit = gsl_ran_gaussian(r2, 0.7); y = x + jit; if (y < 0.0) y = -y; r = scale_log_target_ratio(n, gamma, phi, x, y); u = log(gsl_rng_uniform(r2)); //printf("\nMETROPOLIS: % e % e -- % f % f % f", x, y, r, u, jit); if (u < r) { //printf("\nACCEPT: 1 %e", y); x = y; } else { //printf("\nACCEPT: 0 %e", x); } } return(x); } /* KVM For simplicity of presentation take phi =1 */ double scale_rejection(const double r, const double gamma, const double phi, const gsl_rng *r2) { double sqrtphi = sqrt(phi); double g = gamma / sqrtphi; double R, y, u; double b = 0.5 * (g + sqrt(g*g + 4.0 * r)); do { u = gsl_rng_uniform(r2); y = gsl_ran_gamma(r2, r, b - g); // t = y - gamma - 1.0; R = exp(-0.25 * g * g) * pow(b - g, -r) / CalcUax(r - 0.5, -g); printf("\nREJ: %e %e %e", u, y, R); fflush(NULL); } while (u >= R); return(y/sqrtphi); } /* D. J. Best and N. I. Fisher (1979) "Efficient simulation of the von Mises distribution." Applied Statistics 28:152157. */ double vonmises_dev3(const double a, const double b, const gsl_rng *r2) { double z, f, c, t, p, r; t = 1.0 + sqrt(1.0 + 4.0*b*b); p = 0.5*(t - sqrt(2.0*t))/b; r = 0.5*(1.0 + p*p)/p; do { z = cos(MY_PI * gsl_rng_uniform(r2)); f = (1.0 + r*z)/(r + z); c = b*(r-f); } while(log(c/gsl_rng_uniform(r2)) + 1.0 < c); if (gsl_rng_uniform(r2) > 0.5) return(wrap_nPI_pPI(a + acos(f))); else return(wrap_nPI_pPI(a - acos(f))); } static double invgamma_dev4(const double b, const double c, const gsl_rng *r2) { return(1.0 / gsl_ran_gamma(r2, c, 1.0/b)); } static void VarCds(CdsArray *cdsA) { int i, j; double sqrdist; double tmpx, tmpy, tmpz; double variance; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double *var = cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj = NULL; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; variance = 0.0; for (i = 0; i < vlen; ++i) { sqrdist = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; tmpx = cdsj->x[i] - avex[i]; tmpy = cdsj->y[i] - avey[i]; tmpz = cdsj->z[i] - avez[i]; sqrdist += tmpx*tmpx + tmpy*tmpy + tmpz*tmpz; } var[i] = sqrdist / (3.0 * cnum); variance += var[i]; } variance /= (double) vlen; cdsA->stats->stddev = sqrt(variance); cdsA->stats->var = variance; } static void MetScale(CdsArray *cdsA, const gsl_rng *r2) { int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const int n = 3.0 * vlen + 1.0; double phi, gamma; Cds *cdsi = NULL; Cds *avecds = cdsA->avecds; double sm, width, oldscale; double var = cdsA->stats->var; int skip = 7; double priorg = 0.0; double sum = 0.0; for (i = 0; i < cnum; ++i) sum += cdsA->cds[i]->scale; sum /= cnum; printf("\nave: % f", sum); for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; oldscale = cdsi->scale; /* here we have to undo the effects of the previous scaling step, for both phi and gamma phi is the self inner prod, so the scale is squared */ phi = TrCdsInnerProd(cdsi, vlen) / (var * oldscale * oldscale); gamma = TrCdsInnerProd2(cdsi, avecds, vlen) / (var * oldscale) - priorg; sm = ScaleMax(n, gamma, phi); width = sqrt(1.0 / (phi + (n-1.0)/(sm*sm))); /* printf("\n trans[%d]", i+1); */ /* printf("\nB trans[%d]: % f % f % f", i+1, */ /* cdsi->center[0], cdsi->center[1], cdsi->center[2]); */ cdsi->scale = scale_log_met3(n, gamma, phi, oldscale, r2, sm, width, skip); ScaleCds(cdsi, cdsi->scale / oldscale); //printf("\nscale[%3d]: % f % f % f % f % f", i+1, cdsi->scale, phi, gamma, sm, width); //fflush(NULL); } } static void MetScaleDiag(CdsArray *cdsA, const gsl_rng *r2) { int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const int n = 3.0 * vlen + 1.0; double phi, gamma; Cds *cdsi = NULL; Cds *avecds = cdsA->avecds; double *wts = cdsA->w; double sm, width, oldscale; int skip = 7; double priorg = 0.0; // set to 1.0 for exponential prior mean = 1 double sum = 0.0; for (i = 0; i < cnum; ++i) sum += cdsA->cds[i]->scale; sum /= cnum; printf("\nave: % f", sum); sum = 0.0; for (i = 0; i < cnum; ++i) sum += log(cdsA->cds[i]->scale); sum /= cnum; printf("\nave log: % f", sum); for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; oldscale = cdsi->scale; /* here we have to undo the effects of the previous scaling step, for both phi and gamma phi is the self inner prod, so the scale is squared */ phi = TrCdsInnerProdWt(cdsi, vlen, wts) / (oldscale * oldscale); gamma = TrCdsInnerProdWt2(cdsi, avecds, vlen, wts) / oldscale - priorg; sm = ScaleMax(n, gamma, phi); width = sqrt(1.0 / (phi + (n-1.0)/(sm*sm))); /* printf("\n trans[%d]", i+1); */ /* printf("\nB trans[%d]: % f % f % f", i+1, */ /* cdsi->center[0], cdsi->center[1], cdsi->center[2]); */ cdsi->scale = scale_log_met3(n, gamma, phi, oldscale, r2, sm, width, skip); //skip = 1; //cdsi->scale = scale_rejection(n, gamma, phi, r2); ScaleCds(cdsi, cdsi->scale / oldscale); //printf("\n(diag) scale[%3d]: % f % f % f % f % f", i+1, cdsi->scale, phi, gamma, sm, width); //fflush(NULL); } } static void GibbsVar(CdsArray *cdsA, const gsl_rng *r2) { double var; const int cnum = cdsA->cnum, vlen = cdsA->vlen; VarCds(cdsA); var = cdsA->stats->var; //printf("\nB var: % e", var); cdsA->stats->var = invgamma_dev4(1.5 * cnum * vlen * var, 1.5 * cnum * vlen, r2); //printf("\nA var: % e % e", cdsA->stats->var, cdsA->stats->stddev); //fflush(NULL); } static void GibbsPhi(CdsArray *cdsA, const gsl_rng *r2) { const int vlen = cdsA->vlen; double invtr, a, b; int i; invtr = 0.0; for (i = 0; i < vlen; ++i) invtr += 1.0 / cdsA->var[i]; a = 0.5 * (vlen + 2.0); b = 2.0 / (invtr + 2.0 / cdsA->stats->alpha); cdsA->stats->phi = gsl_ran_gamma(r2, a, b); // printf("\nA phi: %e %e %e %e", cdsA->stats->phi, b, vlen / invtr, sqrt(vlen / invtr)); // fflush(NULL); } static void GibbsVarDiag(CdsArray *cdsA, const gsl_rng *r2) { double phi = cdsA->stats->phi; const int cnum = cdsA->cnum, vlen = cdsA->vlen; int i; VarCds(cdsA); for (i = 0; i < vlen; ++i) { //printf("\nvar[%d]: %e %e %e", i, cdsA->var[i], 3.0 * cnum * cdsA->var[i], (3.0 * cnum * cdsA->var[i] + phi)); cdsA->var[i] = invgamma_dev4(0.5 * (3.0 * cnum * cdsA->var[i] + phi), 1.5 * cnum + 0.5, r2); //cdsA->var[i] = invgamma_dev4(0.5 * (3.0 * cnum * cdsA->var[i]), 1.5 * cnum + 0.5, r2); // printf(" %e", cdsA->var[i]); } for (i = 0; i < vlen; ++i) cdsA->w[i] = 1.0 / cdsA->var[i]; } static void GibbsMean(CdsArray *cdsA, const gsl_rng *r2) { int i; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double mvar = sqrt(cdsA->stats->var / cnum); /* printf("\nmvar: % e", mvar); */ AveCdsGibbs(cdsA); for (i = 0; i < vlen; ++i) { avex[i] += gsl_ran_gaussian(r2, mvar); avey[i] += gsl_ran_gaussian(r2, mvar); avez[i] += gsl_ran_gaussian(r2, mvar); } CenMass(cdsA->avecds); /* ApplyCenterIp(cdsA->avecds); for (i = 0; i < cnum; ++i) NegTransCdsIp(cdsA->cds[i], cdsA->avecds->center); */ } static void GibbsMeanDiag(CdsArray *cdsA, const gsl_rng *r2) { int i; Cds *avecds = cdsA->avecds; double *avex = avecds->x, *avey = avecds->y, *avez = avecds->z; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double mvar; AveCdsGibbs(cdsA); for (i = 0; i < vlen; ++i) { mvar = sqrt(cdsA->var[i] / (cnum)); avex[i] += gsl_ran_gaussian(r2, mvar); avey[i] += gsl_ran_gaussian(r2, mvar); avez[i] += gsl_ran_gaussian(r2, mvar); //avez[i] = 0.0; } CenMassWtIp(avecds, cdsA->w); printf("\ntrans: % f % f % f", cdsA->avecds->center[0], cdsA->avecds->center[1], cdsA->avecds->center[2]); fflush(NULL); /* ApplyCenterIp(avecds); for (i = 0; i < cnum; ++i) NegTransCdsIp(cdsA->cds[i], cdsA->avecds->center); */ // printf("\nmean trans[%d]: % f % f % f", i+1, // avecds->center[0], avecds->center[1], avecds->center[2]); // fflush(NULL); } static void GibbsMeanWrite(CdsArray *cdsA, const gsl_rng *r2, const int iter) { int i; // Cds *avecds = cdsA->avecds; // const int vlen = cdsA->vlen; const int cnum = cdsA->cnum; char filename[256], avename[256]; /* for (i = 0; i < vlen; ++i) cdsA->w[i] = 1.0 / cdsA->stats->var; */ // AveCdsGibbs(cdsA); // GibbsMean(cdsA, r2); // // CenMass(avecds); // ApplyCenterIp(avecds); /* CalcCdsPrincAxesGibbs(avecds, avecds->matrix, cdsA->w); Mat3TransposeIp(avecds->matrix); RotateCdsIp(avecds, (const double **) avecds->matrix); for (i = 0; i < cnum; ++i) RotateCdsIp(cdsA->cds[i], (const double **) avecds->matrix); */ double sum = 0.0; for (i = 0; i < cnum; ++i) sum += log(cdsA->cds[i]->scale); sum = exp(sum/cnum); for (i = 0; i < cnum; ++i) ScaleCds(cdsA->cds[i], 1.0/sum); sprintf(filename, "%s%05d.pdb", "gibbs_", iter); /* printf("\nWriting %s", filename); */ /* fflush(NULL); */ WriteTheseusCdsModelFile(cdsA, filename); sprintf(avename, "%s%05d.pdb", "gibbs_ave_", iter); WriteAveCds(cdsA, avename); for (i = 0; i < cnum; ++i) ScaleCds(cdsA->cds[i], sum); GibbsMean(cdsA, r2); } static void GibbsMeanDiagWrite(CdsArray *cdsA, const gsl_rng *r2, const int iter) { //int i; //Cds *avecds = cdsA->avecds; //const int vlen = cdsA->vlen; //const int cnum = cdsA->cnum; char filename[256], avename[256]; //AveCdsGibbs(cdsA); GibbsMeanDiag(cdsA, r2); // for (i = 0; i < vlen; ++i) // cdsA->w[i] = 1.0; // cdsA->w[i] = 1.0 / cdsA->var[i]; // // CenMassWtIp(avecds, cdsA->w); // ApplyCenterIp(avecds); /* CalcCdsPrincAxesGibbs(avecds, avecds->matrix, cdsA->w); Mat3TransposeIp(avecds->matrix); RotateCdsIp(avecds, (const double **) avecds->matrix); for (i = 0; i < cnum; ++i) RotateCdsIp(cdsA->cds[i], (const double **) avecds->matrix); */ // for (i = 0; i < vlen; ++i) // cdsA->w[i] = 1.0 / cdsA->var[i]; sprintf(filename, "%s%05d.pdb", "gibbs_", iter); /* printf("\nWriting %s", filename); */ /* fflush(NULL); */ WriteTheseusCdsModelFile(cdsA, filename); sprintf(avename, "%s%05d.pdb", "gibbs_ave_", iter); WriteAveCds(cdsA, avename); GibbsMeanDiag(cdsA, r2); } void ModCenMass(Cds *cdsi, double *avecen) { cdsi->center[0] -= avecen[0]; cdsi->center[1] -= avecen[1]; cdsi->center[2] -= avecen[2]; } static void GibbsTrans(CdsArray *cdsA, const gsl_rng *r2) { int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double var = cdsA->stats->var; double tvar, tvarbeta; //double newcen[3]; Cds *cdsi = NULL; tvar = sqrt(var / vlen); /* printf("\ntvar: % e", tvar); */ /* fflush(NULL); */ for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; CenMass(cdsi); //InvRotVec(&newcen[0], cdsA->avecds->center, cdsi->matrix); //ModCenMass(cdsi, &newcen[0]); /* printf("\n trans[%d]", i+1); */ /* printf("\nB trans[%d]: % f % f % f", i+1, */ /* cdsi->center[0], cdsi->center[1], cdsi->center[2]); */ tvarbeta = tvar/cdsi->scale; cdsi->center[0] += gsl_ran_gaussian(r2, tvarbeta); cdsi->center[1] += gsl_ran_gaussian(r2, tvarbeta); cdsi->center[2] += gsl_ran_gaussian(r2, tvarbeta); /* printf("\nA trans[%d]: % f % f % f\n", i+1, */ /* cdsA->cds[i]->center[0], cdsA->cds[i]->center[1], cdsA->cds[i]->center[2]); */ /* fflush(NULL); */ ApplyCenterIp(cdsi); } } static void GibbsTransDiag(CdsArray *cdsA, const gsl_rng *r2) { int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double tvar, invtr, tvarbeta; //double newcen[3]; Cds *cdsi = NULL; invtr = 0.0; for (i = 0; i < vlen; ++i) invtr += (1.0 / cdsA->var[i]); tvar = sqrt(1.0 / invtr); // printf("\ntvar: %e", tvar); /* for (i = 0; i < vlen; ++i) */ /* printf("\n vartrans[%3d]: % 11.5f % 11.5f", i+1, cdsA->var[i], cdsA->w[i]); */ for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; CenMassWtIp(cdsi, cdsA->w); //InvRotVec(&newcen[0], cdsA->avecds->center, cdsi->matrix); //ModCenMass(cdsi, &newcen[0]); /* printf("\n trans[%d]", i+1); */ /* printf("\nB trans[%d]: % f % f % f", i+1, */ /* cdsi->center[0], cdsi->center[1], cdsi->center[2]); */ //tvarbeta = tvar/cdsi->scale; tvarbeta = tvar; cdsi->center[0] += gsl_ran_gaussian(r2, tvarbeta); cdsi->center[1] += gsl_ran_gaussian(r2, tvarbeta); cdsi->center[2] += gsl_ran_gaussian(r2, tvarbeta); //cdsi->center[2] = 0.0; /* printf("\nA trans[%d]: % f % f % f\n", i+1, */ /* cdsi->center[0], cdsi->center[1], cdsi->center[2]); */ /* fflush(NULL); */ ApplyCenterIp(cdsi); //NegTransCdsIp(cdsi, cdsi->center); } } static void CdsInnerProduct(double *A, Cds *cds1, Cds *cds2, const int vlen, const double *weight) { double x1, x2, y1, y2, z1, z2; int i; const double *fx1 = cds1->x, *fy1 = cds1->y, *fz1 = cds1->z; const double *fx2 = cds2->x, *fy2 = cds2->y, *fz2 = cds2->z; //A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0; memset(A, 0.0, 9 * sizeof(double)); if (weight != NULL) { for (i = 0; i < vlen; ++i) { x1 = weight[i] * fx1[i]; y1 = weight[i] * fy1[i]; z1 = weight[i] * fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; A[0] += (x1 * x2); A[1] += (y1 * x2); A[2] += (z1 * x2); A[3] += (x1 * y2); A[4] += (y1 * y2); A[5] += (z1 * y2); A[6] += (x1 * z2); A[7] += (y1 * z2); A[8] += (z1 * z2); } } else { for (i = 0; i < vlen; ++i) { x1 = fx1[i]; y1 = fy1[i]; z1 = fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; // A[0] += (x1 * x2); // A[1] += (x1 * y2); // A[2] += (x1 * z2); // // A[3] += (y1 * x2); // A[4] += (y1 * y2); // A[5] += (y1 * z2); // // A[6] += (z1 * x2); // A[7] += (z1 * y2); // A[8] += (z1 * z2); A[0] += (x1 * x2); A[1] += (y1 * x2); A[2] += (z1 * x2); A[3] += (x1 * y2); A[4] += (y1 * y2); A[5] += (z1 * y2); A[6] += (x1 * z2); A[7] += (y1 * z2); A[8] += (z1 * z2); } } } static void MardiaRot3(double *R, const double *t) { double c1, c2, c3, s1, s2, s3; c1 = cos(t[0]); c2 = cos(t[1]); c3 = cos(t[2]); s1 = sin(t[0]); s2 = sin(t[1]); s3 = sin(t[2]); R[0] = c1*c2; R[1] = c2*s1; R[2] = s2; R[3] = -c3*s1 - c1*s2*s3; R[4] = c1*c3 - s1*s2*s3; R[5] = c2*s3; R[6] = s1*s3 - c1*c3*s2; R[7] = -c3*s1*s2 - c1*s3; R[8] = c2*c3; // R[0] = c1*c2; // R[1] = -c2*s1; // R[2] = -s2; // // R[3] = c3*s1 - c1*s2*s3; // R[4] = c1*c3 - s1*s2*s3; // R[5] = -c2*s3; // // R[6] = s1*s3 + c1*c3*s2; // R[7] = -c3*s1*s2 + c1*s3; // R[8] = c2*c3; } /* See: Green and Mardia (2006) "Bayesian alignment using hierarchical models, with applications in protein bioinformatics" Biometrika 93(2):235254 Esp. pp 241-242. */ void GibbsMetRot(CdsArray *cdsA, double **theta, const gsl_rng *r2) { int i, j, k; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double var = cdsA->stats->var; double **F = cdsA->tmpmat3a; Cds *ave = cdsA->avecds; double a12, b12, a13, b13, a23, b23; double kap12, kap23, m, t12, t13, t23, width; double **rotmat = NULL; for (i = 0; i < cnum; ++i) { //t12 = theta[i][0], t13 = theta[i][1], t23 = theta[i][2]; t12 = t13 = t23 = 0.0; /* I'm farily convinced that this is valid, since when I rotate the structures below, */ /* I simply offet the structures by a "location parameter". */ /* I do the same for the translations. */ /* We can't do this if the chains are run out of place */ /* printf("\n\n****************\nstructure: %d", i+1); */ /* printf("\nF:"); */ /* Mat3Print(F); */ if (cdsA->algo->varweight > 0) { CdsInnerProduct(&F[0][0], ave, cdsA->cds[i], vlen, cdsA->w); for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) F[j][k] /= 2.0; } else { CdsInnerProduct(&F[0][0], ave, cdsA->cds[i], vlen, NULL); for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) F[j][k] /= (2.0 * var); } a12 = ( F[1][1] - sin(t13) * F[0][2]) * cos(t23) + (-F[1][2] - sin(t13) * F[0][1]) * sin(t23) + cos(t13) * F[0][0]; b12 = (-F[0][1] - sin(t13) * F[1][2]) * cos(t23) + ( F[0][2] - sin(t13) * F[1][1]) * sin(t23) + cos(t13) * F[1][0]; kap12 = sqrt(a12*a12 + b12*b12); m = atan2(b12, a12); //printf("\nkap12: % e m:% e", kap12, m); t12 = theta[i][0] = vonmises_dev3(m, kap12, r2); //t12 = theta[i][0] = 0.0; a23 = ( F[1][1] - sin(t13) * F[0][2]) * cos(t12) + (-F[0][1] - sin(t13) * F[1][2]) * sin(t12) + cos(t13) * F[2][2]; b23 = (-F[1][2] - sin(t13) * F[0][1]) * cos(t12) + ( F[0][2] - sin(t13) * F[1][1]) * sin(t12) + cos(t13) * F[2][1]; kap23 = sqrt(a23*a23 + b23*b23); m = atan2(b23, a23); //printf("\nkap23: % e m:% e", kap23, m); t23 = theta[i][2] = vonmises_dev3(m, kap23, r2); //t23 = theta[i][2] = 0.0; a13 = sin(t12) * F[1][0] + cos(t12) * F[0][0] + sin(t23) * F[2][1] + cos(t23) * F[2][2]; b13 = (-sin(t23) * F[0][1] - cos(t23) * F[0][2]) * cos(t12) + (-sin(t23) * F[1][1] - cos(t23) * F[1][2]) * sin(t12) + F[2][0]; width = sqrt(2.0 *(1.0/kap12 + 1.0/kap23)); for (j = 0; j < 7; ++j) t13 = mardia_gadsden_met3(a13, b13, t13, r2, width); theta[i][1] = t13; //theta[i][1] = 0.0; /* printf("\ntheta: % f % f % f\n", theta[i][0], theta[i][1], theta[i][2]); */ rotmat = cdsA->cds[i]->matrix; MardiaRot3(&rotmat[0][0], theta[i]); /* printf("\nrotmat:"); */ /* Mat3Print(rotmat); */ /* fflush(NULL); */ /* */ /* if (VerifyRotMat(rotmat, 1e-6) == 0) */ /* { */ /* printf("\nBAD ROTATION MATRIX\n\n"); */ /* exit(EXIT_FAILURE); */ /* } */ Mat3TransposeIp(rotmat); RotateCdsIp(cdsA->cds[i], (const double **) rotmat); } } static int CalcRotMat(double **rotmat, double **Umat, double *s, double **Vtmat) { int i, j, k; double det; memset(&rotmat[0][0], 0, 9 * sizeof(double)); det = Mat3Det((const double **)Umat) * Mat3Det((const double **)Vtmat); if (det > 0) { for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) rotmat[i][j] += (Vtmat[k][i] * s[k] * Umat[j][k]); return(1); } else { /* printf("\n * determinant of SVD U or V matrix = %f", det); */ for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { for (k = 0; k < 2; ++k) rotmat[i][j] += (Vtmat[k][i] * s[k] * Umat[j][k]); rotmat[i][j] -= (Vtmat[2][i] * Umat[j][2]); } } return(-1); } } static int CalcGSLSVD(double **Rmat, double **Umat, double *sigma, double **VTmat) { svdGSLDest(Rmat, 3, sigma, VTmat); Mat3TransposeIp(VTmat); Mat3Cpy(Umat, (const double **) Rmat); return(1); } /* See: Habeck (2009) "Generation of three-dimensional random rotations in fitting and matching problems." Comput Stat 24:719-731 NB: broken, for now -- probably a transpose issue somewhere, either rotmat or V (should be Vt?) */ void GibbsRot(CdsArray *cdsA, double **theta, const gsl_rng *r2) { int i, j, k; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double var = cdsA->stats->var; double **A = cdsA->tmpmat3a; Cds *ave = cdsA->avecds; double alpha, beta, gamma, phi, psi, u, r, x, kappab, kappaphi, kappapsi, tmpa, tmpb; double **rotmat = NULL; double **V = cdsA->tmpmat3b; double *lambda = malloc(3 * sizeof(double)); double a = 0.0; for (i = 0; i < cnum; ++i) { if (cdsA->algo->varweight > 0) CdsInnerProduct(&A[0][0], ave, cdsA->cds[i], vlen, cdsA->w); else CdsInnerProduct(&A[0][0], ave, cdsA->cds[i], vlen, NULL); /* printf("\n\n****************\nstructure: %d", i+1); */ /* printf("\nF:"); */ /* Mat3Print(F); */ if (cdsA->algo->varweight > 0) { for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) A[j][k] *= 0.5; } else { for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) A[j][k] /= (2.0 * var); } rotmat = cdsA->cds[i]->matrix; CalcGSLSVD(rotmat, A, lambda, V); //svdGSLDest(A, 3, lambda, V); beta = theta[i][1]; for (i = 0; i < 7; ++i) { tmpa = cos(0.5 * beta); tmpb = sin(0.5 * beta); kappaphi = tmpa*tmpa * (lambda[0] + lambda[1]); kappapsi = tmpb*tmpb * (lambda[0] - lambda[1]); phi = vonmises_dev(a, kappaphi, r2); psi = vonmises_dev(a, kappapsi, r2); u = gsl_ran_bernoulli (r2, 0.5); alpha = 0.5 * (phi + psi) + M_PI * u; gamma = 0.5 * (phi - psi) + M_PI * u; kappab = (lambda[0] + lambda[1]) * cos(phi) + (lambda[0] - lambda[1]) * cos(psi) + 2.0 * lambda[2]; r = gsl_rng_uniform(r2); x = 1.0 + 2.0 * log(r + (1.0 -r) * exp(-kappab))/kappab; beta = acos(x); } CalcRotMat(rotmat, A, lambda, V); /* printf("\ntheta: % f % f % f\n", theta[i][0], theta[i][1], theta[i][2]); */ theta[i][0] = alpha; theta[i][1] = beta; theta[i][2] = gamma; MardiaRot3(&rotmat[0][0], theta[i]); /* printf("\nrotmat:"); */ /* Mat3Print(rotmat); */ /* fflush(NULL); */ /* */ /* if (VerifyRotMat(rotmat, 1e-6) == 0) */ /* { */ /* printf("\nBAD ROTATION MATRIX\n\n"); */ /* exit(EXIT_FAILURE); */ /* } */ theta[i][1] = beta; Mat3TransposeIp(rotmat); RotateCdsIp(cdsA->cds[i], (const double **) rotmat); } free(lambda); } static void WriteSample(FILE *paramfile, CdsArray *cdsA, double **theta, const int iter) { int j, k; double *quat = malloc(4 * sizeof(double)); const int cnum = cdsA->cnum, vlen = cdsA->vlen; fprintf(paramfile, "%-12s %12d\n", "BEG SAMPLE", iter); fprintf(paramfile, "%-12s %18.9e\n", "LOGL", cdsA->stats->logL); if (cdsA->algo->varweight > 0) { fprintf(paramfile, "%-12s %18.9e\n", "ALPHA", cdsA->stats->alpha); fprintf(paramfile, "%-12s %18.9e\n", "PHI", cdsA->stats->phi); } else { fprintf(paramfile, "%-12s %18.9e\n", "PHI", cdsA->stats->var); } for (j = 0; j < vlen; ++j) fprintf(paramfile, "%-12s %6d %18.9e\n", "VAR", j+1, cdsA->var[j]); for (j = 0; j < vlen; ++j) fprintf(paramfile, "%-12s %6d % 14.9f % 14.9f % 14.9f\n", "MEAN", j+1, cdsA->avecds->x[j], cdsA->avecds->y[j], cdsA->avecds->z[j]); for (k = 0; k < cnum; ++k) fprintf(paramfile, "%-12s %6d % 18.9e % 18.9e % 18.9e\n", "TRANS", k+1, cdsA->cds[k]->center[0], cdsA->cds[k]->center[1], cdsA->cds[k]->center[2]); for (k = 0; k < cnum; ++k) { fprintf(paramfile, "%-12s %6d", "ROT", k+1); for (j = 0; j < 3; ++j) { fprintf(paramfile, //"% 12.3e % 12.3e % 12.3e", "% 12.9f % 12.9f % 12.9f ", cdsA->cds[k]->matrix[j][0], cdsA->cds[k]->matrix[j][1], cdsA->cds[k]->matrix[j][2]); } fputc('\n', paramfile); } for (k = 0; k < cnum; ++k) fprintf(paramfile, "%-12s %6d % 18.9e % 18.9e % 18.9e\n", "THETA", k+1, theta[k][0], theta[k][1], theta[k][2]); for (k = 0; k < cnum; ++k) { RotMatToQuaternion((const double **) cdsA->cds[k]->matrix, quat); fprintf(paramfile, "%-12s %6d % 18.9e % 18.9e % 18.9e % 18.9e\n", "QUAT", k+1, quat[0], quat[1], quat[2], quat[3]); } if (cdsA->algo->scale > 0) for (j = 0; j < cnum; ++j) fprintf(paramfile, "%-12s %6d %18.9e\n", "SCALE", j+1, cdsA->cds[j]->scale); fprintf(paramfile, "%-12s %12d\n", "END SAMPLE", iter); free(quat); } void RandInitGibbs(CdsArray *cdsA, const gsl_rng *r2) { const int cnum = cdsA->cnum, vlen = cdsA->vlen; int slxn, i; slxn = (int) (gsl_rng_uniform(r2) * cnum); cdsA->stats->phi = 0.0; for (i = 0; i < vlen; ++i) cdsA->w[i] = cdsA->var[i] = 1.0; RandRotCdsArray(cdsA, r2); RandTransCdsArray(cdsA, 1000.0, r2); CdsCopyAll(cdsA->avecds, cdsA->cds[slxn]); } static double CalcFrobTerm(CdsArray *cdsA) { int k, m;; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double *var = (const double *) cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsm = NULL; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double fterm, tmpx, tmpy, tmpz; fterm = 0.0; for (k = 0; k < vlen; ++k) { for (m = 0; m < cnum; ++m) { cdsm = (Cds *) cds[m]; tmpx = cdsm->x[k] - avex[k]; tmpy = cdsm->y[k] - avey[k]; tmpz = cdsm->z[k] - avez[k]; fterm += (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz) / var[k]; } } return(fterm); } static double CalcFrobTermIso(CdsArray *cdsA) { int k, m;; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsm = NULL; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double fterm, tmpx, tmpy, tmpz; fterm = 0.0; for (k = 0; k < vlen; ++k) { for (m = 0; m < cnum; ++m) { cdsm = (Cds *) cds[m]; tmpx = cdsm->x[k] - avex[k]; tmpy = cdsm->y[k] - avey[k]; tmpz = cdsm->z[k] - avez[k]; fterm += (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } } return(fterm); } static double CalcHierarchPrLogL(CdsArray *cdsA) { const double *var = (const double *) cdsA->var; const int vlen = cdsA->vlen; return(invgamma_logL(var, vlen, cdsA->stats->phi, 0.5)); } static double CalcLogScaleJacob(CdsArray *cdsA) { double scales; int i; scales = 0.0; for (i = 0; i < cdsA->cnum; ++i) scales += log(cdsA->cds[i]->scale); return(3.0 * cdsA->vlen * scales); } static double CalcLogLGibbs(CdsArray *cdsA) { const int vlen = cdsA->vlen; const double cnum = cdsA->cnum; const double nk = cnum * vlen; const double nd = cnum * 3.0; const double ndk = nk * 3.0; const double ndk2 = 0.5 * ndk; const double *var = (const double *) cdsA->var; double lndet, frobterm, igL, scales; Algorithm *algo = cdsA->algo; Statistics *stats = cdsA->stats; int i; lndet = frobterm = igL = 0.0; if (algo->leastsquares == 1) { lndet = vlen * log(cdsA->stats->var); frobterm = CalcFrobTermIso(cdsA) / cdsA->stats->var; igL = 0.0; } else if (algo->varweight == 1) { lndet = 0.0; for (i = 0; i < vlen; ++i) lndet += log(var[i]); frobterm = CalcFrobTerm(cdsA); igL = CalcHierarchPrLogL(cdsA); } scales = CalcLogScaleJacob(cdsA); stats->logL = scales - (0.5 * frobterm) - (ndk2 * log(2.0 * MY_PI)) - (0.5 * nd * lndet) + igL; /* printf("\n! scales frobterm -ndk2 igL lndet\n"); */ /* printf("! % 12.4f % 12.4f % 12.4f % 12.4f % 12.4f\n", */ /* scales, (-0.5 * frobterm), -ndk2, igL, (- 0.5 * nd * lndet)); */ return(stats->logL); } double f(double x, void *params) { double *p = (double *) params; double n = p[0]; double gamma = p[1]; double phi = p[2]; double r = p[3]; double f = pow(x,r) * CalcHalfNormChiLik(x, n, gamma, phi); //printf("x: %e n: %e gamma: %e phi: %e prob: %e\n", x, n, gamma, phi, f); //fflush(NULL); return f; } void GibbsMet(CdsArray *cdsA) { int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; int burn = cdsA->algo->bayes; char paramfname[256]; //char tmpname[256]; double **theta = MatAlloc(cnum, 3); const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; double invtr, mlik, hmlik, blik, amlik, diff, ediff, liksi; int badsamp, nsamp, burnin = 100; Cds *avecds = cdsA->avecds; FILE *paramfile = NULL; double *liks = malloc(burn * sizeof(double)); cdsA->stats->phi = cdsA->stats->hierarch_p1; //printf("\nLogL: %e", CalcLogLGibbs(cdsA)); blik = CalcLogLGibbs(cdsA); gsl_rng_env_setup(); gsl_rng_default_seed = time(NULL); T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); sprintf(paramfname, "%s_%s.p", cdsA->algo->rootname, "gibbs"); paramfile = fopen(paramfname, "w"); if (paramfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", paramfname); PrintTheseusTag(); exit(EXIT_FAILURE); } fprintf(paramfile, "%-12s %12d\n", "NUM", cnum); fprintf(paramfile, "%-12s %12d\n", "LEN", vlen); cdsA->stats->alpha = DBL_MAX; if (cdsA->algo->varweight > 0) { invtr = 0.0; for (i = 0; i < vlen; ++i) { invtr += 1.0 / cdsA->var[i]; cdsA->w[i] = 1.0 / cdsA->var[i]; } cdsA->stats->alpha = vlen / invtr; cdsA->stats->phi = vlen / invtr; } else { for (i = 0; i < vlen; ++i) cdsA->w[i] = 1.0 / cdsA->stats->var; } ////////////////////////////////////////// //RandInitGibbs(cdsA, r2); CalcCdsPrincAxesGibbs(avecds, avecds->matrix, cdsA->w); Mat3TransposeIp(avecds->matrix); RotateCdsIp(avecds, (const double **) avecds->matrix); for (i = 0; i < cnum; ++i) RotateCdsIp(cdsA->cds[i], (const double **) avecds->matrix); // if (cdsA->algo->varweight > 0) // GibbsMeanDiagWrite(cdsA, r2, 0); // else // GibbsMeanWrite(cdsA, r2, 0); //printf("\nLogL: %e", CalcLogLGibbs(cdsA)); for (i = 0; i < cnum; ++i) { //ScaleCds(cdsA->cds[i], i+1.0); //cdsA->cds[i]->scale = i+1.0; //cdsA->cds[i]->scale = 1.0; } VarCds(cdsA); printf("\nphi initial: % f", cdsA->stats->var); for (i = 1; i <= burn; ++i) { if (cdsA->algo->varweight > 0) { GibbsPhi(cdsA, r2); GibbsVarDiag(cdsA, r2); GibbsMeanDiag(cdsA, r2); GibbsTransDiag(cdsA, r2); //GibbsRot(cdsA, theta, r2); GibbsMetRot(cdsA, theta, r2); if (cdsA->algo->scale > 0) MetScaleDiag(cdsA, r2); } else { GibbsVar(cdsA, r2); GibbsMean(cdsA, r2); GibbsTrans(cdsA, r2); //GibbsRot(cdsA, theta, r2); GibbsMetRot(cdsA, theta, r2); if (cdsA->algo->scale > 0) MetScale(cdsA, r2); } //printf("\nLogL: %e", CalcLogLGibbs(cdsA)); liks[i-1] = CalcLogLGibbs(cdsA); if (1) if (i%100 == 0) { if (i%1000 == 0) { if (cdsA->algo->varweight > 0) GibbsMeanDiagWrite(cdsA, r2, i); else GibbsMeanWrite(cdsA, r2, i); } WriteSample(paramfile, cdsA, theta, i); /* sprintf(tmpname, "%s_%s_%05d.pdb", cdsA->algo->rootname, "gibbs_ave", i); */ /* WriteAveCds(cdsA, tmpname); */ } } printf(" Done with Gibbs-Metropolis ...\n"); fflush(NULL); //////////////////////////////////////////////////////////////////////////////////////////////////// blik = 0.0; for (i = burnin; i < burn; ++i) blik += liks[i]; nsamp = burn - burnin; blik /= nsamp; mlik = hmlik = amlik = 0.0; badsamp = 0; for (i = burnin; i < burn; ++i) { liksi = liks[i]; diff = liksi - blik; ediff = exp(diff); if (isfinite(ediff)) { mlik += ediff; hmlik += 1.0 / ediff; amlik += liksi; } else { ++badsamp; } /* printf("\nnormalize: % e % e % e % e % e % e", */ /* liksi, */ /* blik, */ /* liksi - blik, */ /* exp(liksi - blik), */ /* exp(diff), */ /* exp(-diff)); */ } nsamp -= badsamp; printf("\n Marginal likelihood: % 14.2f % 14.2f % 14.2f\n", log(mlik / nsamp) + blik, blik - log(hmlik) + log(nsamp), amlik / nsamp); /* Newton and Raftery 1994 Approximate Bayesian inference with the weighted likelihood bootstrap (with discussion). Journal of the Royal Statistical Society, Series B, 56:3-48. Equation 16, p 22 They suggest delta = 0.01, something "small". Curiously, delta = 0.5 results in the average posterior log likelihood (which is different from the average posterior likelihood) I guess that can be thought of as the entropy of the posterior distribution */ int cnt = 0; double term, fac, delta, num, denom, oldbf, bf = 0.0; delta = 0.5; term = delta * (burn-burnin) / (1.0 - delta); do { ++cnt; oldbf = bf; num = denom = 0.0; for (i = burnin; i < burn; ++i) { liksi = liks[i]; diff = liksi - blik; ediff = exp(diff); fac = delta*bf + (1.0-delta)*ediff; num += ediff / fac; denom += 1.0 / fac; } bf = (term + num) / (term * bf + denom); //printf("Marginal likelihood2[%3d]: % 14.2f \n", cnt, log(bf) + blik); } while (fabs(oldbf - bf) > bf * 1e-7 && cnt < 1000); printf(" Marginal likelihood2[%3d]: % 14.6f \n\n", cnt, log(bf) + blik); //////////////////////////////////////////////////////////////////////////////////////////////////// double Cm, lik; double x,n,phi,gamma; FILE *metfp = fopen("metropolis.txt", "w"); FILE *rejfp = fopen("rejection.txt", "w"); int samples = 100000; n=100; phi=100; gamma=100; double scalemax = ScaleMax(n,gamma,phi); printf("Mx: % e\n", scalemax); printf("FI: % e\n", 1.0 / (phi + (n-1.0)/(scalemax*scalemax))); printf("~Ex: % e\n", 1.0+(gamma/sqrt(phi))); printf("~Ex_dlt: % e\n", sqrt(n/phi)); #if 0 //defined(__APPLE__) double starttime, endtime; double exitloop; starttime = seconds(); #endif double sm = ScaleMax(n,gamma,phi); double width = sqrt(1.0 / (phi + (n-1.0)/(sm*sm))); double xv = sm; int skip = 3; for (i = 0; i < samples; ++i) { xv = scale_log_met3(n, gamma, phi, xv, r2, sm, width, skip); fprintf(metfp, "%e\n", xv); } #if 0 //defined(__APPLE__) endtime = seconds(); exitloop = (double) (endtime - starttime) / 0.001; printf("\nmet time: %7.2f (ms) \n", exitloop); fflush(NULL); #endif #if 0 //defined(__APPLE__) starttime = seconds(); #endif if (0) for (i = 0; i < samples; ++i) { fprintf(rejfp, "%e\n", scale_rejection(n, gamma, phi, r2)); } #if 0 //defined(__APPLE__) endtime = seconds(); exitloop = (double) (endtime - starttime) / 0.001; printf("\nrej time: %7.2f (ms) \n", exitloop); fflush(NULL); #endif fclose(metfp); fclose(rejfp); // printf("1F1:\n"); // fflush(NULL); // printf("1F1: %e\n", gsl_sf_hyperg_1F1(0.5*(n+1.0), 1.5, 0.5*gamma*gamma/phi)); // fflush(NULL); //C = CalcNormConst(n, gamma, phi); if (0) { Cm = CalcNormConstMm(n, gamma, phi); for (i=0;i<100;++i) { x=i*0.1; lik = CalcHalfNormChi(x, n, gamma, phi); //printf("L-[%3d]: %f % e\n", i, x, lik); //printf("CL[%3d]: %f % e\n", i, x, C*lik); printf("CLm[%3d]: %f % e\n", i, x, lik); } } //double integral1 = integrate_romberg_f3(CalcHalfNormChi, n, gamma, phi, 0.0, 100.0); //printf("integral: %e\n", integral1); //printf("Ex: %e\n", ExpectScale(n,gamma,phi)); //printf("Dnz[]: % 7.4e\n", CalcDnz(-n, -gamma / sqrt(phi))); //printf("Dnz[]: % 7.4e\n", CalcDnz(2, 2)); //printf("C-: % .18f\n", C); Cm = CalcNormConstMm(n, gamma, phi); printf("Cm: % .18f\n", Cm); /* for (i=0;i<50;++i) */ /* printf("Uax[-1.5, %f]: % 7.4e\n", i*0.1, CalcUax(5, i*0.1)); */ //printf("U(): %e\n", gsl_sf_hyperg_U(-2.0, 0.5, 1.13)); //////////////////////////////////////////////////////////////////////////////////////////////////// #include gsl_integration_workspace *w = gsl_integration_workspace_alloc(1000); double *params = malloc(4 * sizeof(double)); double result, error; double p, m1, m2, m3, m4, v, s, k, sd; params[0] = n; params[1] = gamma; params[2] = phi; gsl_function F; F.function = &f; F.params = ¶ms[0]; //gsl_integration_qag(&F, 0.0, 10.0, 0.0, 1e-7, 1000, GSL_INTEG_GAUSS61, w, &result, &error); params[3] = 0.0; gsl_integration_qagiu(&F, 0.0, 0.0, 1e-6, 1000, w, &result, &error); printf ("result (C) = % .18e +/- % .18e\n", result, error); printf ("result (1/C) = % .18e +/- % .18e\n", 1.0/result, error/(result*result)); p = 1.0/result; params[3] = 1.0; gsl_integration_qagiu(&F, 0.0, 0.0, 1e-6, 1000, w, &result, &error); printf ("result (m1) = % .18f +/- % .18f\n", p*result, p*error); m1 = p*result; params[3] = 2.0; gsl_integration_qagiu(&F, 0.0, 0.0, 1e-6, 1000, w, &result, &error); printf ("result (m2) = % .18f +/- % .18f\n", p*result, p*error); m2 = p*result; params[3] = 3.0; gsl_integration_qagiu(&F, 0.0, 0.0, 1e-6, 1000, w, &result, &error); printf ("result (m1) = % .18f +/- % .18f\n", p*result, p*error); m3 = p*result; params[3] = 4.0; gsl_integration_qagiu(&F, 0.0, 0.0, 1e-6, 1000, w, &result, &error); printf ("result (m2) = % .18f +/- % .18f\n", p*result, p*error); m4 = p*result; v = m2 - m1*m1; sd = sqrt(v); s = (2.0*m1*m1*m1 - 3.0*m1*m2 + m3)/(sd*sd*sd); k = 3.0-(-3.0*m1*m1*m1*m1 + 6.0*m1*m1*m2 - 4.0*m1*m3 + m4)/(sd*sd*sd*sd); printf ("emp exp = % e\n", m1); printf ("emp var = % e\n", v); printf ("emp skw = % e\n", s); printf ("emp kur = % e\n", k); //////////////////////////////////////////////////////////////////////////////////////////////////// MatDestroy(&theta); fclose(paramfile); free(liks); free(params); gsl_integration_workspace_free(w); gsl_rng_free(r2); } theseus_src/GibbsMet.h000644 000765 000765 00000001707 12153671503 016372 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef GIBBSMET_SEEN #define GIBBSMET_SEEN void GibbsMet(CdsArray *cdsA); #endif theseus_src/GibbsMetExtras.c000644 000765 000765 00000004420 12153671503 017547 0ustar00theobaltheobal000000 000000 static double gamma_large_dev3(const double a, gsl_rng *r2) { /* Works only if a > 1, and is most efficient if a is large This algorithm, reported in Knuth, is attributed to Ahrens. A faster one, we are told, can be found in: J. H. Ahrens and U. Dieter, Computing 12 (1974) 223-246. */ double sqa, x, y, v; sqa = sqrt((2.0 * a) - 1.0); do { do { y = tan(MY_PI * gsl_rng_uniform(r2)); x = (sqa * y) + a - 1.0; } while (x <= 0.0); v = gsl_rng_uniform(r2); } while (v > (1.0 + y*y) * exp((a - 1.0) * log(x / (a - 1.0)) - (sqa * y))); return (x); } static double gamma_int_dev3(const unsigned int a, gsl_rng *r2) { unsigned int i; double prod; if (a < 12) { prod = 1.0; for (i = 0; i < a; ++i) prod *= gsl_rng_uniform(r2); /* Note: for 12 iterations we are safe against underflow, since the smallest positive random number is O(2^-32). This means the smallest possible product is 2^(-12*32) = 10^-116 which is within the range of const double precision. */ return (-log(prod)); } else { return (gamma_large_dev3(a, r2)); } } static double gamma_frac_dev3(const double a, gsl_rng *r2) { /* This is exercise 16 from Knuth; see page 135, and the solution is on page 551. */ double p, q, x, u, v; p = MY_E / (a + MY_E); do { u = gsl_rng_uniform(r2); v = gsl_rng_uniform(r2); if (u < p) { x = exp((1.0 / a) * log(v)); q = exp(-x); } else { x = 1.0 - log(v); q = exp((a - 1.0) * log(x)); } } while (gsl_rng_uniform(r2) >= q); return (x); } static double gamma_dev3(const double b, const double c, gsl_rng *r2) { /* assume a > 0 */ int nc = floor (c); if (c == nc) return (b * gamma_int_dev3(nc, r2)); else if (nc == 0.0) return (b * gamma_frac_dev3(c, r2)); else return (b * (gamma_int_dev3(nc, r2) + gamma_frac_dev3(c - nc, r2))); } static double invgamma_dev3(const double b, const double c, gsl_rng *r2) { return(1.0 / gamma_dev3(1.0/b, c, r2)); }theseus_src/HierarchVars.c000644 000765 000765 00000360010 12153671503 017245 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include "CovMat.h" #include "DLTutils.h" #include "Error.h" #include "pdbIO.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "pdbStats.h" #include "pdbUtils.h" #include "Embed.h" #include "DLTmath.h" #include "distfit.h" #include "HierarchVars.h" static int findsmallest(double *vec, const int len) { int i, smi = 0; double sm; sm = DBL_MAX; for (i = 0; i < len; ++i) { if (vec[i] < sm) { sm = vec[i]; smi = i; } } return(smi); } static int findsmallest_gt(double *vec, const int len, const double gt) { int i, smi = 0; double sm; sm = DBL_MAX; for (i = 0; i < len; ++i) { if (vec[i] < sm && vec[i] > gt) { sm = vec[i]; smi = i; } } return(smi); } static double HarmonicAve(const double *data, const int len) { int i; double invdata; invdata = 0.0; for (i = 0; i < len; ++i) invdata += 1.0 / data[i]; return(len / invdata); } double HarmonicAveBayes(const double *data, const int len, const double pr) { int i; double invdata; invdata = 0.0; for (i = 0; i < len; ++i) invdata += 1.0 / data[i]; invdata += 1.0 / pr; return((len +2.0 ) / invdata); } double LogarithmicAve(const double *data, const int len) { int i; double logdata; logdata = 0.0; for (i = 0; i < len; ++i) logdata += log(data[i]); return(logdata / len); } void InvgaussFitVars(CdsArray *cdsA, double *mean, double *lambda) { double sum_mean, sum_lambda, invmean, var; const double *data = (const double *) cdsA->var; const int num = cdsA->vlen; const double numd = (double) num; int i; sum_mean = 0.0; for (i = 0; i < num; ++i) sum_mean += data[i]; *mean = sum_mean / numd; /* MLE and MME */ /* invmean = 1.0 / *mean; */ invmean = numd / *mean; sum_lambda = var = 0.0; for (i = 0; i < num; ++i) { sum_lambda += (1.0 / data[i] - invmean); var += mysquare(data[i] - *mean); } var /= numd; *lambda = numd / sum_lambda; /* MLE */ /* sum_lambda = var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* sum_lambda += (mysquare(data[i] - *mean) / data[i]); */ /* var += mysquare(data[i] - *mean); */ /* } */ /* var /= numd; */ /* *lambda = numd * *mean * *mean / sum_lambda; */ printf("MLE: %10.5f\n", *lambda); *lambda = *mean * *mean * *mean / var; /* MME */ printf(" MME: %10.5f", *lambda); cdsA->stats->hierarch_p1 = *mean; cdsA->stats->hierarch_p2 = *lambda; } void InvgaussAdjustVars(CdsArray *cdsA, const double mean, const double lambda) { int i; double *variance = cdsA->var; const int vlen = cdsA->vlen; for (i = 0; i < vlen; ++i) { /* printf("\n %10.5f", variance[i]); */ variance[i] = (0.5 * mean / lambda) * ( sqrt( ((9.0 * mean * mean) * mysquare(vlen + 1) + (4.0 * lambda * lambda)) + (12.0 * vlen * lambda) * variance[i] ) - 3.0 * mean * (1 + vlen) ); /* printf(" %10.5f", variance[i]); */ } } /* fit a lognormal distribution by maximum likelihood */ void LognormalFitVars(CdsArray *cdsA, double *zeta, double *sigma) { const double *data = (const double *) cdsA->var; const int num = cdsA->vlen; double ave, var; int i; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < DBL_EPSILON) continue; ave += log(data[i]); } ave /= (double) num; var = 0.0; for (i = 0; i < num; ++i) { if (data[i] < DBL_EPSILON) var += mysquare(ave); else var += mysquare(log(data[i]) - ave); } var /= (double) num - 1; *zeta = ave; *sigma = sqrt(var); cdsA->stats->hierarch_p1 = *zeta; cdsA->stats->hierarch_p2 = *sigma; } static void evallognormal(double var, const double zeta, const double sigma, const double varML, const int num, double *fx, double *dfx) { *fx = (1.0 + zeta/sigma + 1.5*num + log(var)/sigma) * var - (1.5 * num * varML); *dfx = 1.0 + (zeta + 1.0)/sigma + 1.5 * num + log(var)/sigma; } void LognormalAdjustVars(CdsArray *cdsA, double zeta, double sigma) { double var, varML, fx, dfx; int i, j; double tol = cdsA->algo->precision; double *variance = cdsA->var; const int num = cdsA->vlen; for (i = 0; i < num; ++i) { /* Use Newton-Raphson to find ML estimate of lognormally distributed variance. must find root of: F1 = (1 + zeta/sigma + 1.5 num + ln(x)/sigma)x -1.5 num variance_ML = 0 where the first derivative with repect to the lognormal variance estimate x (dF1/dx) is: F1' = 1 + (zeta + 1)/sigma + 1.5 num + ln(x)/sigma = 0 */ var = varML = variance[i]; /* initial guess */ printf(" %10.5f\n", variance[i]); for (j = 0; j < 200; ++j) { evallognormal(var, zeta, sigma, varML, num, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ var -= (fx / dfx); /* Newton-Raphson correction */ } if (j != 200) variance[i] = var; printf(" %10.5f", variance[i]); } } void InvGammaFitVars(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2, logL; int i, j, count, newlen, df; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->covweight != 0) { evecs = cdsA->tmpmatKK2; if (vlen - 1 < nd - 3) newlen = vlen - 1; else newlen = nd - 3; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); RevVecIp(variance, vlen); for (i = newlen; i < vlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { ++count; oldb = b; oldc = c; chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); for (i = 0; i < newlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; } else { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { oldb = b; oldc = c; chi2 = invgamma_fit(newvar, vlen, &b, &c, &logL); if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) { newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } memcpy(variance, newvar, vlen * sizeof(double)); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } static void InvGammaAdjustVar(double *newvar, const int vlen, const int cnum, double *var, const double b, const double c) { int i; for (i = 0; i < vlen; ++i) //newvar[i] = (3.0*cnum*var[i] + 2.0*b) / (3.0*cnum + 2.0 + 2.0*c); // this is the conditional maximization algorithm newvar[i] = (3.0*cnum*var[i] + 2.0*b) / (3.0*cnum + 2.0*c); // this is required for an EM algorithm of the variances } static void InvGammaAdjustVarNoN(double *newvar, const int vlen, const int cnum, double *var, const double b, const double c) { int i; for (i = 0; i < vlen; ++i) newvar[i] = (3.0*var[i] + 2.0*b) / (3.0 + 2.0*(1.0 + c)); } static void InvGammaAdjustVarOcc(Cds **cds, double *newvar, const int vlen, const int cnum, double *var, const double b, const double c) { int i, j; double df; for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cds[j]->o[i]; df *= 3; newvar[i] = (df*var[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } void ConjBayesAdjustVar(double *newvar, const double *var, const int vlen, const int cnum, const double phi) { int i; for (i = 0; i < vlen; ++i) { printf("\n%d -- bvar:%f ", i, var[i]); newvar[i] = (cnum + 1.0) / (1.0 / phi + cnum / var[i]); //newvar[i] = 2.0 / (1.0 / phi + 1.0 / var[i]); printf("avar:%f", newvar[i]); printf("\nphi:%f\n", phi); } fflush(NULL); } /* Adjustment assuming an inverse wishart prior, empirical bayes for the variance phi * I, a diagonal homoskedastic covariance matrix. Three degrees of freedom, one for each dimension. */ void WishartAdjustCov(double *newvar, const double *var, const int vlen, const int cnum, const double phi) { int i; double nd = 3.0 * cnum; double df = 3.0; for (i = 0; i < vlen; ++i) { printf("\n%d -- bvar:%f ", i, var[i]); newvar[i] = (df * phi + nd * var[i]) / (df + nd + vlen + 1); printf("avar:%f", newvar[i]); printf("\nphi:%f\n", phi); } fflush(NULL); } /* When assuming a diagonal inverse wishart matrix, the pdf reduces to the product of scale inverse chi-squares (no need for vlen in denom). */ void WishartAdjustVar(double *newvar, const double *var, const int vlen, const int cnum, const double phi) { int i; double nd = 3.0 * cnum; // double df = 3.0; for (i = 0; i < vlen; ++i) { printf("\n%d -- bvar:%f ", i, var[i]); //newvar[i] = (df * phi + nd * var[i]) / (df + nd + 1); newvar[i] = (phi + nd * var[i]) / (nd - 1.0); //newvar[i] = (3.0*phi + nd*var[i]) / (nd - 3.0); printf("avar:%f", newvar[i]); printf("\nphi:%f\n", phi); } fflush(NULL); } /* Assumes that each structure has its own Wishart prior, proportional to the identity, and that all the priors are equal */ void WishartAdjustVar2(double *newvar, const double *var, const int vlen, const int cnum, const double phi) { int i; // double nd = 3.0 * cnum; // double df = 3.0; for (i = 0; i < vlen; ++i) { printf("\n%d -- bvar:%f ", i, var[i]); //newvar[i] = (df * phi + nd * var[i]) / (df + nd + 1); newvar[i] = (3.0*phi + var[i]) / 2.0; printf("avar:%f", newvar[i]); printf("\nphi:%f\n", phi); } fflush(NULL); } void WishartFitVar(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *var = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double phi = 0.0, oldphi; int i, count; newvar = malloc(vlen * sizeof(double)); memcpy(newvar, var, vlen * sizeof(double)); count = 0; do { oldphi = phi; phi = 0.0; for (i = 0; i < vlen; ++i) phi += 1.0 / newvar[i]; //phi = vlen / phi; phi = (vlen - 2.0) / phi; //phi = 1.0; WishartAdjustVar(newvar, var, vlen, cnum, phi); printf("\n count:%d oldphi:%f phi:%f", count, oldphi, phi); count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldphi - phi) > fabs(phi*precision)); memcpy(var, newvar, vlen * sizeof(double)); free(newvar); } void WishartFitVar2(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *var = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double phi = 0.0, oldphi; int i, count; newvar = malloc(vlen * sizeof(double)); memcpy(newvar, var, vlen * sizeof(double)); count = 0; do { oldphi = phi; phi = 0.0; for (i = 0; i < vlen; ++i) phi += 1.0 / newvar[i]; phi = (3.0*vlen +6.0*vlen*cnum)/ phi; //phi = 1.0; WishartAdjustVar2(newvar, var, vlen, cnum, phi); printf("\n count:%d oldphi:%f phi:%f", count, oldphi, phi); count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldphi - phi) > fabs(phi*precision)); memcpy(var, newvar, vlen * sizeof(double)); free(newvar); } void InvGammaFitEvals(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 3; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp_rev); chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); if (2*c + 2 > 1000 * nd) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, variance, vlen, cnum, variance, b, c); else InvGammaAdjustVar(variance, vlen, cnum, variance, b, c); } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); */ /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; /* b = c = 0.0; */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { oldb = b; oldc = c; chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); /* the mode of an inv gamma dist */ mode = b / (c+1.0); /* for (i = 0; i < vlen - newlen; ++i) */ /* newvar[i] = mode; */ /* for (i = 0; i < newlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } InvGammaAdjustCov(cdsA, b, c); /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e %8.3e", i, newvar[i], mode); */ /* EigenReconSym(cdsA->CovMat, (const double **) evecs, (const double *) newvar, vlen); */ for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; /* printf("\n\n count: %d harm ave: %8.3e log ave: %8.3e", */ /* count, HarmonicAve(variance, vlen), exp(LogarithmicAve(variance, vlen))); */ } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaFitEvalsNoN(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 3; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp_rev); chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); if (2*c + 2 > 1000 * nd) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVarNoN(newvar, vlen, cnum, variance, b, c); /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, variance, vlen, cnum, variance, b, c); else InvGammaAdjustVar(variance, vlen, cnum, variance, b, c); } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); */ /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; /* b = c = 0.0; */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { oldb = b; oldc = c; chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); /* the mode of an inv gamma dist */ mode = b / (c+1.0); /* for (i = 0; i < vlen - newlen; ++i) */ /* newvar[i] = mode; */ /* for (i = 0; i < newlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } InvGammaAdjustCov(cdsA, b, c); /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e %8.3e", i, newvar[i], mode); */ /* EigenReconSym(cdsA->CovMat, (const double **) evecs, (const double *) newvar, vlen); */ for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; /* printf("\n\n count: %d harm ave: %8.3e log ave: %8.3e", */ /* count, HarmonicAve(variance, vlen), exp(LogarithmicAve(variance, vlen))); */ } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* set missing evals to the mode of the inv gamma */ void InvGammaFitModeEvals(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 3; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp_rev); chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); if (2*c + 2 > 100 * nd) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, variance, vlen, cnum, variance, b, c); else InvGammaAdjustVar(variance, vlen, cnum, variance, b, c); variance[findmin(variance, vlen)] = b/(1.0 + c); } else if (cdsA->algo->covweight != 0) { int negevals = 3; if (vlen - negevals < nd - 3 - negevals) newlen = vlen - negevals; else newlen = nd - 3 - negevals; evecs = cdsA->tmpmatKK2; printf("\n\n count:"); /* eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); */ /* MatPrint(cdsA->CovMat, cdsA->vlen); */ /* eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); */ /* EigenReconSym(cdsA->CovMat, (const double **) evecs, (const double *) variance, vlen); */ /* MatPrint(cdsA->CovMat, cdsA->vlen); */ eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); for (i = 0; i < vlen; ++i) printf("\nEVALS %3d %e", i, variance[i]); /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; /* b = c = 0.0; */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { oldb = b; oldc = c; /* chi2 = invgamma_bayes_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); */ chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); /* the mode of an inv gamma dist */ mode = b / (c+1.0); //mode = b/(c-1.0); /* mean */ for (i = 0; i < vlen - newlen; ++i) newvar[i] = mode; for (i = 0; i < vlen; ++i) printf("\n%3d %e", i, newvar[i]); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } /* InvGammaAdjustCovMode(cdsA, b, c); */ /* printf("\n\n count: %d", count); */ for (i = 0; i < vlen; ++i) printf("\n%3d %8.3e %8.3e", i, newvar[i], mode); /* RevVecIp(variance, vlen); */ EigenReconSym(cdsA->CovMat, (const double **) evecs, (const double *) newvar, vlen); /* MatPrint(cdsA->CovMat, cdsA->vlen); */ for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; /* printf("\n\n count: %d harm ave: %8.3e log ave: %8.3e", */ /* count, HarmonicAve(variance, vlen), exp(LogarithmicAve(variance, vlen))); */ } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaBayesFitEvals(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 3; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp_rev); chi2 = invgamma_bayes_fit(newvar, newlen, &b, &c, &logL); if (2*c + 2 > 100 * nd) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, variance, vlen, cnum, variance, b, c); else InvGammaAdjustVar(variance, vlen, cnum, variance, b, c); } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); */ /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; /* b = c = 0.0; */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { oldb = b; oldc = c; chi2 = invgamma_bayes_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); /* the mode of an inv gamma dist */ mode = b / (c+1.0); /* for (i = 0; i < vlen - newlen; ++i) */ /* newvar[i] = mode; */ /* for (i = 0; i < newlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } InvGammaAdjustCov(cdsA, b, c); /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e %8.3e", i, newvar[i], mode); */ /* EigenReconSym(cdsA->CovMat, (const double **) evecs, (const double *) newvar, vlen); */ for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; /* printf("\n\n count: %d harm ave: %8.3e log ave: %8.3e", */ /* count, HarmonicAve(variance, vlen), exp(LogarithmicAve(variance, vlen))); */ } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaAdjustVarBfact_old(Cds **cds, double *newvar, const int vlen, const int cnum, const double *var, const double b, const double c) { int i, j; const double nd = 3.0 * cnum; const double fact = 1.0 / (8.0 * cnum + 2.0 + 2.0 * c); for (i = 0; i < vlen; ++i) newvar[i] = nd * var[i] + 2.0 * b; for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) newvar[i] += cds[j]->bfact_c * 3.0 * cds[j]->prvar[i]; for (i = 0; i < vlen; ++i) newvar[i] *= fact; } void InvGammaAdjustVarBfactOcc_old(CdsArray *cdsA, double *newvar, const int vlen, const int cnum, const double *var, const double b, const double c) { int i, j; Cds **cds = cdsA->cds; for (i = 0; i < vlen; ++i) newvar[i] = 3.0 * cdsA->df[i] * var[i] + 2.0 * b; for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) newvar[i] += cds[j]->bfact_c * 3.0 * cds[j]->prvar[i]; for (i = 0; i < vlen; ++i) newvar[i] /= (8.0 * cdsA->df[i] + 2.0 + 2.0 * c); } static void InvGammaAdjustVarBfact(Cds **cds, double *newvar, const int vlen, const int cnum, const double *var, const double b, const double c) { int i, j; const double nd = 3.0 * cnum; //const double fact = 1.0 / (8.0 * cnum + 2.0 * c + 2.0); const double fact = 1.0 / (nd + cnum + 2.0 * (cnum + 1.0 + c)); for (i = 0; i < vlen; ++i) newvar[i] = nd * var[i] + 2.0 * b; for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) newvar[i] += 3.0 * cds[j]->bfact_c * cds[j]->prvar[i]; for (i = 0; i < vlen; ++i) newvar[i] *= fact; } static void InvGammaAdjustVarBfactOcc(CdsArray *cdsA, double *newvar, const int vlen, const int cnum, const double *var, const double b, const double c) { int i, j; Cds **cds = cdsA->cds; const double nd = 3.0 * cnum; //const double fact = 1.0 / (8.0 * cnum + 2.0 * c + 2.0); const double fact = 1.0 / (nd + cnum + 2.0 * (cnum + 1.0 + c)); for (i = 0; i < vlen; ++i) newvar[i] = nd * var[i] + 2.0 * b; for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) newvar[i] += cds[j]->bfact_c * cds[j]->prvar[i]; for (i = 0; i < vlen; ++i) newvar[i] *= fact; } void InvGammaFitEvalsBfact(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL; int count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 3; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp_rev); chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); if (cdsA->algo->alignment == 1) InvGammaAdjustVarBfactOcc(cdsA, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVarBfact(cdsA->cds, newvar, vlen, cnum, variance, b, c); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (cdsA->algo->bfact == 2) CalcBfactC(cdsA); count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (cdsA->algo->alignment == 1) InvGammaAdjustVarBfactOcc(cdsA, variance, vlen, cnum, variance, b, c); else InvGammaAdjustVarBfact(cdsA->cds, variance, vlen, cnum, variance, b, c); } else if (cdsA->algo->covweight != 0) { printf("\n ERROR: B-factor weighting cannot be used yet with covariance matrix weighting -c \n"); Usage(0); exit(EXIT_FAILURE); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* This one includes the smallest distinct eigenvalue (though omitting it from the first round of fitting) */ void InvGammaFitEvals3(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, j, count, newlen, df; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { /* b = cdsA->stats->hierarch_p1; */ /* c = cdsA->stats->hierarch_p2; */ b = 0.01; c = 1.0; /* newlen = vlen - 1; */ memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; /* if (count > 2) */ newlen = vlen; qsort(newvar, vlen, sizeof(double), dblcmp); chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); if (2*c + 2 > 100 * 3 * cnum) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count++, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; b = c = 0.0; /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); */ count = 0; do { oldb = b; oldc = c; /* if (count > 1) */ /* { */ /* newlen = vlen; */ /* */ /* mode = b / (c+1.0); */ /* */ /* for (i = 0; i < vlen - newlen; ++i) */ /* variance[i] = mode; */ /* } */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = vlen - newlen; i < newlen; ++i) printf("%3d %e\n", i, newvar[i]); if (cdsA->algo->verbose != 0) { mode = b / (c+1.0); printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, mode, logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } ++count; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; variance[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaBayesFitEvals3(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, j, count, newlen, df; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 1; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; if (count > 2) newlen = vlen; qsort(newvar, vlen, sizeof(double), dblcmp); chi2 = invgamma_bayes_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); if (2*c + 2 > 100 * 3 * cnum) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count++, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; b = c = 0.0; /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); */ count = 0; do { oldb = b; oldc = c; /* if (count > 1) */ /* { */ /* newlen = vlen; */ /* */ /* mode = b / (c+1.0); */ /* */ /* for (i = 0; i < vlen - newlen; ++i) */ /* variance[i] = mode; */ /* } */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); chi2 = invgamma_bayes_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = vlen - newlen; i < newlen; ++i) printf("%3d %e\n", i, newvar[i]); if (cdsA->algo->verbose != 0) { mode = b / (c+1.0); printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, mode, logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } ++count; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; variance[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* b = c in inverse gamma fit */ void InvGammaFitEvalsEq(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave, mode; int i, j, count, newlen, df; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; if (!isfinite(b) || !isfinite(c)) { printf("\n ERROR01: b(%e) or c(%e) parameter in InvGammaFitVarsEq() not finite\n", b, c); fflush(NULL); exit(EXIT_FAILURE); } newlen = vlen - 1; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; if (count > 2) newlen = vlen; qsort(newvar, vlen, sizeof(double), dblcmp); if (count == 0 && cdsA->algo->rounds < 8) chi2 = invgamma_eq_bc_fit(newvar + vlen - newlen, newlen, &b, &c, &logL, 0); else chi2 = invgamma_eq_bc_fit(newvar + vlen - newlen, newlen, &b, &c, &logL, 1); cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; if (2*c + 2 > 100 * 3 * cnum) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } /* newvar[findmin(variance, vlen)] = 2.0*b / (nd + 2.0*(1.0 + c)); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } count++; if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count++, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; b = c = 0.0; /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); */ count = 0; do { oldb = b; oldc = c; if (count > 2) newlen = vlen; for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); chi2 = invgamma_eq_bc_fit(newvar + vlen - newlen, newlen, &b, &c, &logL, 0); for (i = vlen - newlen; i < newlen; ++i) printf("%3d %e\n", i, newvar[i]); if (cdsA->algo->verbose != 0) { mode = b / (c+1.0); printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count, b, c, mode, logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } ++count; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; variance[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaFitEvals2(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = DBL_MAX, logL, harmave; int i, j, count, newlen, df; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; newlen = vlen - 3; memcpy(newvar, variance, vlen * sizeof(double)); qsort(newvar, vlen, sizeof(double), dblcmp); chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); if (2*c + 2 > 100 * 3 * cnum) { harmave = HarmonicAve(newvar + vlen - newlen, newlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp); chi2 = invgamma_fit(newvar, vlen, &b, &c, &logL); if (2*c + 2 > 100 * 3 * cnum) { harmave = HarmonicAve(newvar, vlen); for (i = 0; i < vlen; ++i) variance[i] = harmave; return; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count++, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e\n", count++, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } } else if (cdsA->algo->covweight != 0) { if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; /* b = c = 0.0; */ for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); count = 0; do { ++count; oldb = b; oldc = c; chi2 = invgamma_fit(newvar + vlen - newlen, newlen, &b, &c, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); /* for (i = 0; i < newlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; variance[i] = (df*variance[i] + 2.0*b) / (df + 2.0*(1.0 + c)); } } else { for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGamma1FitEvals(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, chi2 = DBL_MAX, logL, nullp = 1.0; int i, j, count, newlen, df; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; if (cdsA->algo->varweight != 0) { b = cdsA->stats->hierarch_p1; /* newlen = vlen - 3; */ newlen = vlen; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; qsort(newvar, vlen, sizeof(double), dblcmp); chi2 = invgamma1_fit(newvar + vlen - newlen, newlen, &b, &nullp, &logL); if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; newvar[i] = (df*variance[i] + 2.0*b) / (df + 4.0); } } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 4.0); } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, b / 2.0, logL, chi2); fflush(NULL); } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, b / 2.0, logL, chi2); fflush(NULL); } } else if (cdsA->algo->covweight != 0) { evecs = cdsA->tmpmatKK2; eigenvalsym((const double **) cdsA->CovMat, variance, evecs, vlen); /* RevVecIp(variance, vlen); */ for (i = 0; i < vlen - newlen; ++i) variance[i] = 0.0; b = cdsA->stats->hierarch_p1; for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 4.0); count = 0; do { ++count; oldb = b; chi2 = invgamma1_fit(newvar + vlen - newlen, newlen, &b, &nullp, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 4.0); if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision)); InvGammaAdjustCov(cdsA, b, 1.0); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; } if (cdsA->algo->alignment == 1) { for (i = 0; i < vlen; ++i) { df = 0; for (j = 0; j < cnum; ++j) df += cdsA->cds[j]->o[i]; df *= 3; variance[i] = (df*variance[i] + 2.0*b) / (df + 4.0); } } else { for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 4.0); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = 1.0; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaFitVarsND(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2, logL; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->covweight != 0) { double **evecs = MatAlloc(vlen, vlen); if (vlen - 1 < nd - 3) newlen = vlen - 1; else newlen = nd - 3; eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); RevVecIp(variance, vlen); for (i = newlen; i < vlen; ++i) variance[i] = 0.0; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { ++count; oldb = b; oldc = c; chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); for (i = 0; i < newlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 100) { printf("\n WARNING01: Failed to converge in InvGammaFitVars(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); InvGammaAdjustCovND(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; MatDestroy(&evecs); } else { memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; chi2 = invgamma_fit(newvar, vlen, &b, &c, &logL); for (i = 0; i < vlen; ++i) newvar[i] = (variance[i] + 2.0*b) / (3.0 + 2.0*c); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (iterate == 0) break; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (cdsA->algo->verbose != 0) { printf(">>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count++, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } memcpy(variance, newvar, vlen * sizeof(double)); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* Fit a gamma distribution by maximum likelihood. Uses Newton-Raphson. */ /* void */ /* InvGammaFitVars(CdsArray *cdsA, int iterate) */ /* { */ /* double *newvar = NULL; */ /* double *variance = cdsA->var; */ /* double precision = cdsA->algo->precision; */ /* const int vlen = cdsA->vlen, cnum = cdsA->cnum; */ /* double nd, oldb, oldc, harmave, b, c, chi2, logL; */ /* int i, count; */ /* */ /* newvar = malloc(vlen * sizeof(double)); */ /* nd = 3.0 * cnum; */ /* oldb = oldc = DBL_MAX; */ /* */ /* if (cdsA->algo->covweight != 0) */ /* { */ /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = variance[i] = cdsA->CovMat[i][i]; */ /* } */ /* else */ /* memcpy(newvar, variance, vlen * sizeof(double)); */ /* */ /* count = 0; */ /* do */ /* { */ /* oldb = b; */ /* oldc = c; */ /* */ /* chi2 = invgamma_fit(newvar, vlen, &b, &c, &logL); */ /* */ /* printf("\n>>>>> %3d b:%-10.5f c:%-10.5f mode:%-10.5f logL:% -12.6f chi2:%-10.5f", */ /* ++count, b, c, b / (c+1.0), logL, chi2); */ /* fflush(NULL); */ /* */ /* if (c > FLT_MAX) */ /* { */ /* harmave = 0.0; */ /* for (i = 0; i < vlen; ++i) */ /* { */ /* if(variance[i] == 0.0) */ /* continue; */ /* else */ /* harmave += (1.0 / variance[i]); */ /* } */ /* harmave = vlen / harmave; */ /* memsetd(newvar, harmave, vlen); */ /* break; */ /* } */ /* else if (b < DBL_EPSILON) */ /* { */ /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = (nd*variance[i]) / (nd + 2.0*(1.0 + c)); */ /* break; */ /* } */ /* else if (2.0 + 2.0 * c > 20.0 * nd) */ /* { */ /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = b/c; */ /* break; */ /* } */ /* else */ /* { */ /* for (i = 0; i < vlen; ++i) */ /* newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); */ /* } */ /* */ /* if (iterate == 0) */ /* break; */ /* } */ /* while(fabs(oldb - b) > fabs(b*precision) && */ /* fabs(oldc - c) > fabs(c*precision)); */ /* */ /* memcpy(variance, newvar, vlen * sizeof(double)); */ /* */ /* cdsA->stats->hierarch_p1 = b; */ /* cdsA->stats->hierarch_p2 = c; */ /* cdsA->stats->hierarch_chi2 = chi2; */ /* */ /* free(newvar); */ /* } */ /* Fit of the variances/eigenvalues to an inverse gamma distribution with a constrained, minimum c shape parameter. min c = 1 guarantees that the distribution has a finite mean min c = 2 -> finite variance min c = 3 -> finite skewness min c = 4 -> finite kurtosis */ void InvGammaFitVars_minc(CdsArray *cdsA, const double minc, int iterate) { double *newvar = NULL; double *evals = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, harmave, b, c, chi2, logL, mode; int i, count, newlen, delay; int maxcount = 300; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; delay = INT_MAX; if (cdsA->algo->covweight != 0) { double **evecs = MatAlloc(vlen, vlen); if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; eigensym((const double **) cdsA->CovMat, evals, evecs, vlen); RevVecIp(evals, vlen); for (i = newlen; i < vlen; ++i) evals[i] = 0.0; memcpy(newvar, evals, vlen * sizeof(double)); count = 0; do { oldb = b; oldc = c; if (count < delay) chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); else chi2 = invgamma_fit(newvar, vlen, &b, &c, &logL); for (i = 0; i < newlen; ++i) newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); mode = b / (c+1.0); /* the mode of an inv gamma dist; the ML estimate of missing data */ for (i = newlen; i < vlen; ++i) newvar[i] = mode; /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e", i, newvar[i]); */ if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > maxcount) { printf("\n WARNING03: Failed to converge in InvGammaFitVars_minc(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (c < minc) { memcpy(newvar, evals, vlen * sizeof(double)); if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; c = minc; count = 0; do { oldb = b; if (count < delay) b = minc * HarmonicAve(newvar, newlen); else b = minc * HarmonicAve(newvar, vlen); for (i = 0; i < newlen; ++i) newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); mode = b / (c+1.0); /* the mode of an inv gamma dist; the ML estimate of missing data */ for (i = newlen; i < vlen; ++i) newvar[i] = mode; if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > maxcount) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_minc(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); chi2 = chi_sqr_adapt(newvar, newlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e", i, newvar[i]); */ /* RevVecIp(evals, vlen); */ /* EigenReconSym(cdsA->CovMat, (const double **) evecs, (const double *) evals, vlen); */ InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; MatDestroy(&evecs); } else { memcpy(newvar, evals, vlen * sizeof(double)); newlen = vlen - 3; count = 0; do { oldb = b; oldc = c; qsort(newvar, vlen, sizeof(double), dblcmp_rev); /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e", i, newvar[i]); */ if (count < delay) chi2 = invgamma_fit(newvar, newlen, &b, &c, &logL); else chi2 = invgamma_fit(newvar, vlen, &b, &c, &logL); for (i = newlen; i < vlen; ++i) newvar[i] = b / (c+1.0); /* printf("\n\n count: %d", count); */ /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %8.3e", i, newvar[i]); */ if (c > FLT_MAX) { harmave = HarmonicAve(newvar, vlen); memsetd(newvar, harmave, vlen); break; } else if (b < DBL_EPSILON) { for (i = 0; i < vlen; ++i) newvar[i] = (nd*evals[i]) / (nd + 2.0*(1.0 + c)); break; } else if (2.0 + 2.0 * c > 20.0 * nd) /* all are equal to the harmonic average */ { harmave = HarmonicAve(newvar, vlen); for (i = 0; i < vlen; ++i) newvar[i] = harmave; break; } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > maxcount) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_minc(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } /* double trace1 = 0.0, trace2 = 0.0; */ /* for (i = 0; i < vlen; ++i) */ /* { */ /* trace1 += newvar[i]; */ /* trace2 += evals[i]; */ /* } */ /* */ /* printf("\n trace 1: %f trace 2: %f", */ /* trace1, trace2); */ /* fflush(NULL); */ if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision) && fabs(oldc - c) > fabs(c*precision)); if (c < minc) { c = minc; memcpy(newvar, evals, vlen * sizeof(double)); newlen = vlen - 3; count = 0; do { oldb = b; /* if (count >= delay) */ /* newlen = vlen; */ qsort(newvar, vlen, sizeof(double), dblcmp); /* if (count >= delay) */ /* for (i = 0; i < vlen - newlen; ++i) */ /* newvar[i] = b / (c+1.0); */ if (count < delay) b = minc * HarmonicAve(newvar, newlen); else b = minc * HarmonicAve(newvar, vlen); for (i = newlen; i < vlen; ++i) newvar[i] = b / (c+1.0); if (b < DBL_EPSILON) { for (i = 0; i < vlen; ++i) newvar[i] = (nd*evals[i]) / (nd + 2.0*(1.0 + c)); break; } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > maxcount) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_minc(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); } for (i = 0; i < vlen; ++i) cdsA->var[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); chi2 = chi_sqr_adapt(evals, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* Straight-up EM fit, for marginal student-t, like Mechelke and Habeck BMC Bioinformatics 2010, 11:363 2010-10-31 */ void InvGammaEMFixedC(CdsArray *cdsA, const double c, int iterate) { double *newvar = NULL; double *variance = NULL; double precision = FLT_EPSILON; // cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b = 0.0, chi2 = 0.0, logL; int count; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight > 0) { variance = cdsA->var; b = cdsA->stats->hierarch_p1; memcpy(newvar, variance, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; b = HarmonicAve(newvar, vlen); //b = HarmonicAveBayes(newvar, vlen, 1.0); //printf("\nb:%g",b); //fflush(NULL); if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaBayesFixedCFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(b - oldb) > fabs(b*precision)); if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); chi2 = chi_sqr_adapt(variance, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* DLT 2008-03-28 new */ void InvGammaEMFixedCFitEvals(CdsArray *cdsA, const double c, int iterate) { double *newvar = NULL; double *evals = NULL; double *variance = NULL; double **evecs = NULL; int *missi = NULL; double precision = FLT_EPSILON; //cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b = 0.0, chi2 = 0.0, logL, xn1, expinvx, gt; int i, j, count, newlen, missing; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight > 0) { variance = cdsA->var; b = cdsA->stats->hierarch_p1; missing = 4; missi = malloc(missing * sizeof(int)); memcpy(newvar, variance, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; /* qsort-dblcmp sorts small to big */ qsort(newvar, vlen, sizeof(double), dblcmp); xn1 = newvar[missing]; /* if (cdsA->algo->bayes == 0) */ invgamma_fixed_c_EM_fit(newvar, vlen, missing, &b, c, &logL); /* else if (cdsA->algo->bayes == 1) */ /* invgamma_fixed_c_EM_fit_bayes(newvar, vlen, missing, &b, c, &logL); */ if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaBayesFixedCFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(b - oldb) > fabs(b*precision)); expinvx = 1.0 / ExpInvXn(b, c, xn1); /* printf("\n%g", 1.0 / expinvx); printf("\n%g", 1 / xn1); printf("\n%g\n", 2*(1/xn1 - 1/newvar[missing+1]) + 1/xn1); */ gt = 0.0; for (j = 0; j < missing; ++j) { missi[j] = findsmallest_gt(variance, vlen, gt); if (cdsA->algo->verbose != 0) { printf("\n>>>>>>>>>>>>>> %d", j); printf("\n>>>>>>>>>>>>>> pre-var xn1 expinvx"); printf("\n1>>>>>>>>>>>>> %8.3e %8.3e %8.3e\n", variance[missi[j]], xn1, expinvx); fflush(NULL); } gt = variance[missi[j]]; /* this is because the inverse of the variance is always used in other calculations/maximizations, yet I store it as the variance (uninverted) */ } for (j = 0; j < missing; ++j) variance[missi[j]] = expinvx; free(missi); chi2 = chi_sqr_adapt(variance, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } else if (cdsA->algo->covweight > 0) { evecs = cdsA->tmpmatKK2; evals = cdsA->var; /* if (vlen - 3 < nd - 6) */ /* newlen = vlen - 3; */ /* else */ /* newlen = nd - 6; */ if (vlen - 4 < nd - 4) newlen = vlen - 4; else newlen = nd - 4; //newlen = vlen-3; missing = vlen - newlen; eigensym((const double **) cdsA->CovMat, evals, evecs, vlen); /* eigensym evals are small to large */ //VecPrint(evals, vlen); //printf("missing:%d\n\n", missing); for (i = 0; i < missing; ++i) evals[i] = 0.0; //VecPrint(evals, vlen); b = cdsA->stats->hierarch_p1; memcpy(newvar, evals, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; qsort(newvar, vlen, sizeof(double), dblcmp); xn1 = newvar[missing]; //chi2 = invgamma_fixed_c_EM_fit(newvar, vlen, missing, &b, c, &logL); /* if (cdsA->algo->bayes == 0) */ chi2 = invgamma_fixed_c_EM_fit(newvar, vlen, missing, &b, c, &logL); /* else if (cdsA->algo->bayes == 1) */ /* chi2 = invgamma_fixed_c_EM_fit_bayes(newvar, vlen, missing, &b, c, &logL); */ for (i = missing; i < vlen; ++i) newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaBayesFixedCFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision)); if (cdsA->algo->verbose != 0) { printf("\n>>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } InvGammaAdjustVar(evals+missing, vlen-missing, cnum, evals+missing, b, c); xn1 = evals[missing]; if (cdsA->algo->verbose != 0) { printf("\n1>>>> %8.3e %8.3e", evals[0], xn1); fflush(NULL); } expinvx = 1.0 / ExpInvXn(b, c, xn1); for (i = 0; i < missing; ++i) evals[i] = expinvx; if (cdsA->algo->verbose != 0) { printf("\n2>>>> %8.3e %8.3e\n", xn1, evals[0]); fflush(NULL); } //chi2 = chi_sqr_adapt(evals, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); //chi2 = chi_sqr_adapt(newvar, newlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); EigenReconSym(cdsA->CovMat, (const double **) evecs, evals, vlen); for (i = 0; i < vlen; ++i) evals[i] = cdsA->CovMat[i][i]; } /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %e", i, evals[i]); */ cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaMLFixedCFitEvals(CdsArray *cdsA, const double c, int iterate) { double *newvar = NULL; double *evals = NULL; double *variance = NULL; double **evecs = NULL; double precision = FLT_EPSILON; //cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b = 0.0, chi2 = 0.0, logL, xn1, expinvx; int i, count, newlen, missing, smallest; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { variance = cdsA->var; b = cdsA->stats->hierarch_p1; missing = 1; memcpy(newvar, variance, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; /* qsort-dblcmp sorts small to big */ qsort(newvar, vlen, sizeof(double), dblcmp); xn1 = newvar[1]; /* if (cdsA->algo->bayes == 0) */ invgamma_fixed_c_ML_fit(newvar, vlen, missing, &b, c, &logL); /* else if (cdsA->algo->bayes == 1) */ /* { */ /* printf("\nXXXXXXXXXXXXXXXXXXXXXXXXX\n\n"); */ /* exit(0); */ /* chi2 = invgamma_fixed_c_ML_fit_bayes(newvar, vlen, missing, &b, c, &logL); */ /* } */ if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaBayesFixedCFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(b - oldb) > fabs(b*precision)); InvGammaAdjustVar(variance, vlen, cnum, variance, b, c); smallest = findsmallest(variance, vlen); expinvx = 1.0 / ExpInvXn(b, c, xn1); if (cdsA->algo->verbose != 0) { printf("\n>>>>>>>>>>>>>> pre-var xn1 expinvx"); printf("\n1>>>>>>>>>>>>> %8.3e %8.3e %8.3e\n", variance[smallest], xn1, expinvx); fflush(NULL); } variance[smallest] = expinvx; /* this is because the inverse of the variance is always used in other calculations/maximizations, yet I store it as the variance (uninverted) */ chi2 = chi_sqr_adapt(variance, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } else if (cdsA->algo->covweight != 0) { evecs = cdsA->tmpmatKK2; evals = cdsA->var; /* if (vlen - 3 < nd - 6) */ /* newlen = vlen - 3; */ /* else */ /* newlen = nd - 6; */ if (vlen - 4 < nd - 3) newlen = vlen - 4; else newlen = nd - 3; //newlen = vlen-3; missing = vlen - newlen; eigensym((const double **) cdsA->CovMat, evals, evecs, vlen); /* eigensym evals are small to large */ //VecPrint(evals, vlen); //printf("missing:%d\n\n", missing); for (i = 0; i < missing; ++i) evals[i] = 0.0; //VecPrint(evals, vlen); b = cdsA->stats->hierarch_p1; memcpy(newvar, evals, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; qsort(newvar, vlen, sizeof(double), dblcmp); xn1 = newvar[missing]; //chi2 = invgamma_fixed_c_EM_fit(newvar, vlen, missing, &b, c, &logL); /* if (cdsA->algo->bayes == 0) */ chi2 = invgamma_fixed_c_ML_fit(newvar, vlen, missing, &b, c, &logL); /* else if (cdsA->algo->bayes == 1) */ /* { */ /* printf("\nXXXXXXXXXXXXXXXXXXXXXXXXX\n\n"); */ /* exit(0); */ /* chi2 = invgamma_fixed_c_ML_fit_bayes(newvar, vlen, missing, &b, c, &logL); */ /* } */ for (i = missing; i < vlen; ++i) newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaBayesFixedCFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision)); if (cdsA->algo->verbose != 0) { printf("\n>>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } InvGammaAdjustVar(evals+missing, vlen-missing, cnum, evals+missing, b, c); xn1 = evals[missing]; if (cdsA->algo->verbose != 0) { printf("\n1>>>> %8.3e %8.3e", evals[0], xn1); fflush(NULL); } expinvx = 1.0 / ExpInvXn(b, c, xn1); for (i = 0; i < missing; ++i) evals[i] = expinvx; if (cdsA->algo->verbose != 0) { printf("\n2>>>> %8.3e %8.3e\n", xn1, evals[0]); fflush(NULL); } //chi2 = chi_sqr_adapt(evals, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); //chi2 = chi_sqr_adapt(newvar, newlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); EigenReconSym(cdsA->CovMat, (const double **) evecs, evals, vlen); for (i = 0; i < vlen; ++i) evals[i] = cdsA->CovMat[i][i]; } /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %e", i, evals[i]); */ cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaMLFitEvals(CdsArray *cdsA, int iterate) { double *newvar = NULL; double *evals = NULL; double *variance = NULL; double **evecs = NULL; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b, c, chi2 = 0.0, logL, xn1, expinvx; int i, count, newlen, missing, smallest; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->varweight != 0) { variance = cdsA->var; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; missing = 1; memcpy(newvar, variance, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (cdsA->algo->alignment == 1) InvGammaAdjustVarOcc(cdsA->cds, newvar, vlen, cnum, variance, b, c); else InvGammaAdjustVar(newvar, vlen, cnum, variance, b, c); /* qsort-dblcmp sorts small to big */ qsort(newvar, vlen, sizeof(double), dblcmp); // for (i = 0; i < vlen; ++i) // printf("\n%3d %e", i, newvar[i]); xn1 = newvar[1]; invgamma_EMsmall_fit(newvar, vlen, missing, &b, &c, &logL); if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaMLFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); InvGammaAdjustVar(variance, vlen, cnum, variance, b, c); smallest = findsmallest(variance, vlen); if (cdsA->algo->verbose != 0) { printf("\n1>>>> %8.3e %8.3e", variance[smallest], xn1); fflush(NULL); } //variance[smallest] = ExpXn(b, c, xn1); variance[smallest] = 1.0 / ExpInvXn(b, c, xn1); /* this is because the inverse of the variance is always used in other calculations/maximizations, yet I store it as the variance (uninverted) */ //printf("\n-->-->-->-->--> %8.3e %8.3e\n", variance[smallest], ExpXn(b, c, xn1)); if (cdsA->algo->verbose != 0) { printf("\n2>>>> %8.3e %8.3e\n", xn1, variance[smallest]); fflush(NULL); } chi2 = chi_sqr_adapt(variance, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } else if (cdsA->algo->covweight != 0) { evecs = cdsA->tmpmatKK2; evals = cdsA->var; if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; missing = vlen - newlen; eigensym((const double **) cdsA->CovMat, evals, evecs, vlen); /* eigensym evals are small to large */ for (i = 0; i < missing; ++i) evals[i] = 0.0; b = cdsA->stats->hierarch_p1; c = cdsA->stats->hierarch_p2; memcpy(newvar, evals, vlen * sizeof(double)); if (cdsA->algo->verbose != 0) printf("\n0>>>>>>>>>>>>>"); count = 0; do { oldb = b; InvGammaAdjustVar(newvar+missing, vlen-missing, cnum, evals+missing, b, c); qsort(newvar, vlen, sizeof(double), dblcmp); if (cdsA->algo->verbose != 0) { printf("\n>>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } xn1 = newvar[missing]; chi2 = invgamma_EMsmall_fit(newvar, vlen, missing, &b, &c, &logL); // for (i = missing; i < vlen; ++i) // newvar[i] = (nd*evals[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaMLFitEvals(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } count++; if (iterate == 0 || cdsA->algo->abort == 1) break; } while(fabs(oldb - b) > fabs(b*precision)); if (cdsA->algo->verbose != 0) { printf("\n>>>>> Final: %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f minvar:% -3.2e", count, b, c, b / (c+1.0), logL, chi2, 2.0*b / (nd + 2.0*(1.0 + c))); fflush(NULL); } InvGammaAdjustVar(evals+missing, vlen-missing, cnum, evals+missing, b, c); xn1 = evals[missing]; if (cdsA->algo->verbose != 0) { printf("\n1>>>> %8.3e %8.3e", evals[0], xn1); fflush(NULL); } expinvx = 1.0 / ExpInvXn(b, c, xn1);; for (i = 0; i < missing; ++i) evals[i] = expinvx; if (cdsA->algo->verbose != 0) { printf("\n2>>>> %8.3e %8.3e\n", xn1, evals[0]); fflush(NULL); } //chi2 = chi_sqr_adapt(evals, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); //chi2 = chi_sqr_adapt(newvar, newlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); EigenReconSym(cdsA->CovMat, (const double **) evecs, evals, vlen); for (i = 0; i < vlen; ++i) evals[i] = cdsA->CovMat[i][i]; } // for (i = 0; i < vlen; ++i) // printf("\n%3d %e", i, newvar[i]); cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaFitVars_fixed_c(CdsArray *cdsA, const double c, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b = 0.0, chi2 = 0.0, logL; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->covweight != 0) { double **evecs = MatAlloc(vlen, vlen); if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); RevVecIp(variance, vlen); for (i = newlen; i < vlen; ++i) variance[i] = 0.0; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; if (count > 3) b = c * HarmonicAve(newvar, vlen); else /* b = (vlen * c - c - 1.0) * HarmonicAve(newvar, newlen) / newlen; */ b = vlen * c * HarmonicAve(newvar, newlen) / newlen; for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_fixed_c(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); chi2 = chi_sqr_adapt(newvar, newlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; MatDestroy(&evecs); } else { memcpy(newvar, variance, vlen * sizeof(double)); newlen = vlen - 3; count = 0; do { oldb = b; /* if (count > 3) */ /* { */ /* b = c * HarmonicAve(newvar, vlen); */ /* } */ /* else */ { qsort(newvar, vlen, sizeof(double), dblcmp); b = vlen * c * HarmonicAve(newvar, newlen) / newlen; } if (b < DBL_EPSILON) { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i]) / (nd + 2.0*(1.0 + c)); break; } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_fixed_c(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); chi2 = chi_sqr_adapt(variance, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } void InvGammaBayesFitVars_fixed_c(CdsArray *cdsA, const double c, int iterate) { double *newvar = NULL; double *variance = cdsA->var; double precision = cdsA->algo->precision; const int vlen = cdsA->vlen, cnum = cdsA->cnum; double nd, oldb, oldc, b = 0.0, chi2 = 0.0, logL; int i, count, newlen; newvar = malloc(vlen * sizeof(double)); nd = 3.0 * cnum; oldb = oldc = DBL_MAX; if (cdsA->algo->covweight != 0) { double **evecs = MatAlloc(vlen, vlen); if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; eigensym((const double **) cdsA->CovMat, variance, evecs, vlen); RevVecIp(variance, vlen); for (i = newlen; i < vlen; ++i) variance[i] = 0.0; memcpy(newvar, variance, vlen * sizeof(double)); count = 0; do { oldb = b; if (count > 3) b = (c + 1.0) * HarmonicAve(newvar, vlen); else /* b = (vlen * c - c - 1.0) * HarmonicAve(newvar, newlen) / newlen; */ b = vlen * (c + 1.0) * HarmonicAve(newvar, newlen) / newlen; for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_fixed_c(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); chi2 = chi_sqr_adapt(newvar, newlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); InvGammaAdjustCov(cdsA, b, c); for (i = 0; i < vlen; ++i) variance[i] = cdsA->CovMat[i][i]; MatDestroy(&evecs); } else { memcpy(newvar, variance, vlen * sizeof(double)); newlen = vlen - 3; count = 0; do { oldb = b; /* if (count > 3) */ /* { */ /* b = c * HarmonicAve(newvar, vlen); */ /* } */ /* else */ { qsort(newvar, vlen, sizeof(double), dblcmp); b = vlen * (c + 1.0) * HarmonicAve(newvar, newlen) / newlen; } if (b < DBL_EPSILON) { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i]) / (nd + 2.0*(1.0 + c)); break; } else { for (i = 0; i < vlen; ++i) newvar[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); } if (cdsA->algo->verbose != 0) { printf(">>>>> %3d b:% -3.2e c:% -3.2e mode:%-10.5f logL:% -12.6f chi2:%-10.5f\n", count, b, c, b / (c+1.0), logL, chi2); fflush(NULL); } if (count > 300) { printf("\n WARNING04: Failed to converge in InvGammaFitVars_fixed_c(), round %d\n ", cdsA->algo->rounds); fflush(NULL); break; } if (iterate == 0) break; ++count; } while(fabs(oldb - b) > fabs(b*precision)); for (i = 0; i < vlen; ++i) variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); chi2 = chi_sqr_adapt(variance, vlen, 0, &logL, b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); } /* for (i = 0; i < vlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ cdsA->stats->hierarch_p1 = b; cdsA->stats->hierarch_p2 = c; cdsA->stats->hierarch_chi2 = chi2; free(newvar); } /* void */ /* InvGammaFitVars_c1(CdsArray *cdsA, double *b, double *c) */ /* { */ /* const double *data = (const double *) cdsA->var; */ /* const int num = cdsA->vlen; */ /* double ave; */ /* int i; */ /* */ /* ave = 0.0; */ /* for (i = 0; i < num; ++i) */ /* ave += (1.0 / data[i]); */ /* */ /* *b = num / ave; */ /* */ /* printf("\n Inverse Gamma: %7.3e %7.3e", *b, 1.0); */ /* fflush(NULL); */ /* } */ void InvGammaFitVars_GaussVarVar(CdsArray *cdsA, double *b, double *c) { const double *data = (const double *) cdsA->var; const int num = cdsA->vlen; double harmave; int i; *c = 0.5 * (num + 4.0); harmave = 0.0; for (i = 0; i < num; ++i) harmave += (1.0 / data[i]); *b = *c * num / harmave; printf(" Inverse Gamma: %7.3e %7.3e\n", *b, *c); fflush(NULL); } void InvGammaFitVars_Mode(CdsArray *cdsA, double *b, double *c, const double mode) { double logL; invgamma_mode_fit((const double *) cdsA->var, cdsA->vlen, b, c, mode, &logL); printf(" Inverse Gamma: %7.3e %7.3e\n", *b, *c); fflush(NULL); } void InvGammaStacyFitVars(CdsArray *cdsA, double *b, double *c) { const double *data = (const double *) cdsA->var; const int num = cdsA->vlen; double *x = malloc(num * sizeof(double)); double logL; int i; /* for robustness, toss the smallest variance */ memcpy(x, data, num * sizeof(double)); qsort(x, num, sizeof(double), dblcmp); for (i = 0; i < num-1; ++i) x[i] = (1.0 / x[i+1]); gamma_Stacyfit(x, num-1, b, c, &logL); *b = 1.0 / *b; /* printf("\n Inverse Gamma: %10.5f %10.5f", *b, *c); */ free(x); } /* Fit a gamma distribution by method of moments (MMEs). */ void InvGammaMMFitVars(CdsArray *cdsA, double *b, double *c) { const double *data = (const double *) cdsA->var; const int num = cdsA->vlen; double *x = malloc(num * sizeof(double)); double logL; int i; for (i = 0; i < num; ++i) x[i] = (1.0 / data[i]); gamma_MMfit(x, num, b, c, &logL); *b = 1.0 / *b; /* printf("\n Inverse Gamma: %10.5f %10.5f", *b, *c); */ free(x); } /* Var_IG = (ND/(ND + 2(c+1))) [(2b/ND) + Var_ML] */ void InvGammaAdjustVars(CdsArray *cdsA, const double b, const double c) { int i; double *variance = cdsA->var; const int num = cdsA->vlen; const double nd = 3.0 * cdsA->cnum; for (i = 0; i < num; ++i) { /* printf("\n %10.5f", variance[i]); */ /* variance[i] = (nd/(nd + 2.0*(1.0 + c))) * (variance[i] + 2.0*b/nd); */ variance[i] = (nd*variance[i] + 2.0*b) / (nd + 2.0*(1.0 + c)); /* printf(" %10.5f", variance[i]); */ } } void InvGammaAdjustCov(CdsArray *cdsA, const double b, const double c) { int i, j; const int vlen = cdsA->vlen; const double nd = 3.0 * cdsA->cnum; for (i = 0; i < vlen; ++i) cdsA->CovMat[i][i] += 2.0 * b / nd; for (i = 0; i < vlen; ++i) for (j = 0; j < vlen; ++j) cdsA->CovMat[i][j] *= nd / (nd + 2.0 * (1.0 + c)); } void InvGammaAdjustCovMode(CdsArray *cdsA, const double b, const double c) { /* int i, j; */ /* const int vlen = cdsA->vlen; */ /* const double nd = 3.0 * cdsA->cnum; */ /* */ /* mode = b / (c+1.0); */ /* */ /* for (i = 0; i < vlen - newlen; ++i) */ /* newvar[i] = mode; */ /* for (i = 0; i < newlen; ++i) */ /* printf("\n%3d %e", i, newvar[i]); */ /* */ /* for (i = 0; i < vlen; ++i) */ /* cdsA->CovMat[i][i] += 2.0 * b / nd; */ /* */ /* for (i = 0; i < vlen; ++i) */ /* for (j = 0; j < vlen; ++j) */ /* cdsA->CovMat[i][j] *= nd / (nd + 2.0 * (1.0 + c)); */ } void InvGammaAdjustCovND(CdsArray *cdsA, const double b, const double c) { int i, j; const int vlen = cdsA->vlen; for (i = 0; i < vlen; ++i) cdsA->CovMat[i][i] += 2.0 * b; for (i = 0; i < vlen; ++i) for (j = 0; j < vlen; ++j) cdsA->CovMat[i][j] *= 1.0 / (3.0 + 2.0 * c); } /* Maximum likelihood fit to the reciprocal inverse gaussian distribution. My own derivation: mu = \Sum(1/x_i) / N lambda = N / ( \Sum{x_i + 1/(x_i mu^2)} - (2 N / mu)) */ void RecipInvGaussFitVars(CdsArray *cdsA, double *mu, double *lambda) { const double *data = (const double *) cdsA->var; const int num = cdsA->vlen; double sum_mu, sum_lambda; const double numd = num; int i; sum_mu = 0.0; for (i = 0; i < num; ++i) sum_mu += 1.0 / data[i]; *mu = sum_mu / numd; sum_lambda = 0.0; for (i = 0; i < num; ++i) sum_lambda += (data[i] + 1.0 / (*mu * *mu * data[i])); *lambda = numd / (sum_lambda - 2.0 * numd / *mu); cdsA->stats->hierarch_p1 = *mu; cdsA->stats->hierarch_p2 = *lambda; } /* var_RIG = 1/(2 lambda)[(ND-1) - sqrt{(ND-1)^2 - 4 lambda(lambda/mu^2 +ND var_ML)}] */ void RecipInvGaussAdjustVars(CdsArray *cdsA, const double mu, const double lambda) { int i; double *variance = cdsA->var; const int num = cdsA->vlen; const double nd1 = 3.0 * num - 1.0; for (i = 0; i < num; ++i) { printf(" %10.5f\n", variance[i]); variance[i] = nd1 - sqrt(nd1 * nd1 - 4.0 * lambda * (lambda/(mu*mu) + 3.0 * num * variance[i])); variance[i] *= (0.5 / lambda); printf(" %10.5f", variance[i]); } } theseus_src/HierarchVars.h000644 000765 000765 00000007106 12153671503 017256 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef HIERARCHVARS_SEEN #define HIERARCHVARS_SEEN #include "pdbMalloc.h" void InvGammaEMFixedC(CdsArray *cdsA, const double c, int iterate); void InvgaussFitVars(CdsArray *cdsA, double *mean, double *lambda); void InvgaussAdjustVars(CdsArray *cdsA, const double mean, const double lambda); void LognormalFitVars(CdsArray *cdsA, double *zeta, double *sigma); void LognormalAdjustVars(CdsArray *cdsA, double zeta, double sigma); void InvGammaFitVars(CdsArray *cdsA, int iterate); void ConjBayesAdjustVar(double *newvar, const double *var, const int vlen, const int cnum, const double phi); void WishartAdjustVar(double *newvar, const double *var, const int vlen, const int cnum, const double phi); void WishartAdjustVar2(double *newvar, const double *var, const int vlen, const int cnum, const double phi); void WishartFitVar(CdsArray *cdsA, int iterate); void WishartFitVar2(CdsArray *cdsA, int iterate); void InvGammaFitEvals(CdsArray *cdsA, int iterate); void InvGammaFitEvalsNoN(CdsArray *cdsA, int iterate); void InvGammaFitModeEvals(CdsArray *cdsA, int iterate); void InvGammaBayesFitEvals(CdsArray *cdsA, int iterate); void InvGammaFitEvalsBfact(CdsArray *cdsA, int iterate); void InvGammaFitEvals3(CdsArray *cdsA, int iterate); void InvGammaBayesFitEvals3(CdsArray *cdsA, int iterate); void InvGammaFitEvalsEq(CdsArray *cdsA, int iterate); void InvGammaFitEvals2(CdsArray *cdsA, int iterate); void InvGamma1FitEvals(CdsArray *cdsA, int iterate); void InvGammaFitVarsND(CdsArray *cdsA, int iterate); void InvGammaFitVars_minc(CdsArray *cdsA, const double minc, int iterate); void InvGammaFitVars_fixed_c(CdsArray *cdsA, const double c, int iterate); void InvGammaMLFixedCFitEvals(CdsArray *cdsA, const double c, int iterate); void InvGammaEMFixedCFitEvals(CdsArray *cdsA, const double c, int iterate); void InvGammaMLFitEvals(CdsArray *cdsA, int iterate); void InvGammaBayesFitVars_fixed_c(CdsArray *cdsA, const double c, int iterate); void InvGammaFitVars_GaussVarVar(CdsArray *cdsA, double *b, double *c); void InvGammaFitVars_Mode(CdsArray *cdsA, double *b, double *c, const double mode); void InvGammaStacyFitVars(CdsArray *cdsA, double *b, double *c); void InvGammaMMFitVars(CdsArray *cdsA, double *b, double *c); void InvGammaAdjustVars(CdsArray *cdsA, const double b, const double c); void InvGammaAdjustCov(CdsArray *cdsA, const double b, const double c); void InvGammaAdjustCovMode(CdsArray *cdsA, const double b, const double c); void InvGammaAdjustCovND(CdsArray *cdsA, const double b, const double c); void RecipInvGaussFitVars(CdsArray *cdsA, double *mu, double *lambda); void RecipInvGaussAdjustVars(CdsArray *cdsA, const double mu, const double lambda); #endif theseus_src/INSTALL.txt000644 000765 000765 00000004672 12153671503 016400 0ustar00theobaltheobal000000 000000 ******************************************************************** THESEUS: Maximum likelihood superpositioning of multiple macromolecular structures -/_|:|_|_\- Douglas L. Theobald Department of Biochemistry Brandeis University Waltham, MA 02454 dtheobald@brandeis.edu dtheobald@gmail.com Copyright (c) 2004-2013 Douglas L. Theobald THESEUS is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. THESEUS is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with THESEUS in the file 'COPYING'; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ******************************************************************** INSTALLATION INSTRUCTIONS: Preliminaries: THESEUS should compile with any C compiler that supports C99 (most). However, I recommend the open source GNU gcc compiler, as that is what I use for development, and in my experience it optimizes THESEUS better than other compilers (including Intel's icc, which also has other problems). THESEUS requires the GSL library. Before compiling, you must verify that you have it installed on your machine. THESEUS no longer requires the LAPACK and BLAS libraries. The source code is freely available, and easy to compile: http://www.gnu.org/software/gsl/ Compilation: 1) Edit the make.inc by uncommenting the appropriate sections for your system. The main hurdle to overcome in compiling THESEUS is in making sure that the compiler can find your GPL library. 2) Edit the makefile install directory to your directory of choice. 3) Issue the following command: make && make install If you have problems, please verify that you are telling the compiler where to find your GPL library. If so, and you still have problems, I will be happy to help out with compiling issues: Douglas Theobald dtheobald@brandeis.edu dtheobald@gmail.com Once you have a binary, for help with the program simply type 'theseus' or 'theseus -h'. ******************************************************************** theseus_src/internmat.h000644 000765 000765 00000133575 12153671503 016710 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef INTERNMAT_SEEN #define INTERNMAT_SEEN static const double internmat[67][67] = { {79.2191, 71.1151, 59.4571, 48.6214, 35.0276, 23.2547, 12.4957, 3.2850, 1.4925, 0.8890, 0.5721, 0.6345, 0.2959, 0.0812, 0.1529, 0.0417, -0.0967, -0.0834, -0.2441, -0.2389, -0.2433, -0.1048, -0.1083, -0.0301, -0.2070, -0.1652, -0.0922, -0.0831, -0.1101, 0.0158, -0.1108, -0.3811, -0.5813, -0.5736, -0.5507, -0.1059, -0.1705, 0.0025, 0.0493, 0.0050, 0.0181, -0.0090, -0.0084, -0.1149, -0.4191, -0.2075, -0.1022, -0.0633, -0.0430, 0.1267, -0.0610, -0.0383, 0.0438, 0.0684, -0.0874, -0.2115, -0.2362, -0.1175, 0.1850, 0.1712, -0.0225, 0.0559, 0.2786, 0.4187, 0.2768, 0.6965, 2.9242}, {71.1151, 67.9487, 57.7892, 47.8564, 34.7322, 22.8289, 12.0978, 3.2568, 1.3758, 0.9204, 0.5543, 0.6369, 0.2931, 0.0689, 0.1124, 0.0321, -0.1249, -0.1005, -0.2363, -0.2244, -0.2526, -0.1296, -0.1166, -0.0449, -0.2292, -0.1729, -0.1235, -0.1143, -0.1596, -0.0383, -0.1104, -0.3373, -0.5058, -0.5594, -0.5784, -0.1570, -0.1968, -0.0303, 0.0200, -0.0268, -0.0084, -0.0359, -0.0608, -0.1079, -0.3362, -0.1938, -0.1255, -0.0738, -0.0303, 0.1095, -0.0584, -0.0331, 0.0716, 0.1012, -0.0574, -0.1756, -0.1814, -0.0814, 0.1919, 0.2233, 0.0388, 0.0881, 0.3006, 0.4461, 0.3445, 0.6895, 2.0968}, {59.4571, 57.7892, 52.3552, 43.9720, 32.6649, 21.6816, 11.5427, 3.2326, 1.3264, 0.8858, 0.5210, 0.5191, 0.2232, 0.0310, 0.0499, -0.0023, -0.1305, -0.0915, -0.2010, -0.1905, -0.2308, -0.1442, -0.1316, -0.0835, -0.2172, -0.1533, -0.1205, -0.1253, -0.1419, -0.0855, -0.1478, -0.3585, -0.4442, -0.4520, -0.4458, -0.1376, -0.1603, -0.0336, 0.0227, -0.0345, -0.0149, -0.0236, -0.0548, -0.0483, -0.3522, -0.1701, -0.1193, -0.0667, -0.0310, 0.0780, -0.0507, -0.0355, 0.0556, 0.0872, -0.0493, -0.1657, -0.1424, -0.0619, 0.1879, 0.2565, 0.0784, 0.0963, 0.3236, 0.4393, 0.3120, 0.6361, 1.1163}, {48.6214, 47.8564, 43.9720, 40.2352, 30.7105, 20.8689, 11.2152, 3.2036, 1.3567, 1.0015, 0.6363, 0.6164, 0.2804, 0.0951, 0.0682, 0.0497, -0.0956, -0.0793, -0.1979, -0.2158, -0.2813, -0.1500, -0.1511, -0.1600, -0.2362, -0.1509, -0.1264, -0.1562, -0.2283, -0.2249, -0.3308, -0.5694, -0.6545, -0.5749, -0.4824, -0.1947, -0.1672, -0.0102, 0.0371, -0.0416, -0.0325, -0.0398, -0.0753, -0.0645, -0.1293, -0.1563, -0.1058, -0.0579, -0.0072, 0.1146, -0.0214, 0.0123, 0.1039, 0.1430, -0.0274, -0.1716, -0.1556, -0.0686, 0.2052, 0.2969, 0.0996, 0.1188, 0.3756, 0.4682, 0.2842, 0.6217, 0.5801}, {35.0276, 34.7322, 32.6649, 30.7105, 25.9918, 17.9661, 9.5073, 2.5402, 1.0804, 0.8612, 0.5943, 0.5671, 0.2594, 0.1137, 0.0719, 0.0418, -0.0805, -0.0780, -0.1747, -0.2031, -0.2852, -0.1576, -0.1427, -0.1415, -0.1816, -0.0940, -0.0840, -0.1075, -0.1911, -0.2126, -0.3719, -0.6285, -0.6760, -0.5435, -0.4409, -0.1425, -0.1067, 0.0275, 0.0664, -0.0076, -0.0015, -0.0094, -0.0576, -0.0526, -0.1089, -0.1137, -0.0314, -0.0009, 0.0382, 0.1229, 0.0098, 0.0404, 0.1183, 0.1471, -0.0085, -0.1404, -0.1363, -0.0502, 0.1825, 0.2423, 0.0864, 0.1292, 0.3279, 0.3160, 0.1905, 0.4815, 0.2387}, {23.2547, 22.8289, 21.6816, 20.8689, 17.9661, 14.7236, 8.0114, 1.9656, 0.8859, 0.6234, 0.4581, 0.4476, 0.2030, 0.0978, 0.0519, 0.0394, 0.0016, -0.0413, -0.1279, -0.1670, -0.2414, -0.1282, -0.1144, -0.1273, -0.1335, -0.0618, -0.0444, -0.0905, -0.1475, -0.2602, -0.3922, -0.6654, -0.6233, -0.4169, -0.3290, -0.1698, -0.0903, 0.0346, 0.0591, -0.0075, -0.0148, -0.0151, -0.0762, -0.0858, -0.0286, -0.1340, -0.0335, -0.0108, 0.0155, 0.0939, 0.0101, 0.0483, 0.1173, 0.1347, 0.0135, -0.0988, -0.1103, -0.0389, 0.1285, 0.2213, 0.1216, 0.1408, 0.3129, 0.3359, 0.2473, 0.4354, 0.8689}, {12.4957, 12.0978, 11.5427, 11.2152, 9.5073, 8.0114, 5.7138, 1.3597, 0.6543, 0.3559, 0.2448, 0.2724, 0.1155, 0.0657, 0.0471, 0.0776, 0.0599, 0.0306, -0.0246, -0.0739, -0.0985, -0.0244, -0.0506, -0.1128, -0.0834, -0.0383, -0.0488, -0.0736, -0.0977, -0.1397, -0.1996, -0.3345, -0.3486, -0.2145, -0.1061, -0.1304, -0.0909, -0.0121, -0.0086, -0.0479, -0.0509, -0.0347, -0.0719, -0.0730, 0.0266, -0.0880, -0.0538, -0.0569, -0.0419, 0.0265, -0.0070, 0.0324, 0.0768, 0.0997, 0.0367, -0.0172, -0.0375, -0.0129, 0.0441, 0.0956, 0.0576, 0.0421, 0.1070, 0.1040, 0.0580, 0.1661, 0.4481}, { 3.2850, 3.2568, 3.2326, 3.2036, 2.5402, 1.9656, 1.3597, 0.8293, 0.3744, 0.1882, 0.0907, 0.0608, 0.0271, 0.0004, -0.0141, 0.0075, -0.0045, -0.0041, -0.0123, -0.0254, -0.0229, -0.0128, -0.0278, -0.0399, -0.0354, -0.0302, -0.0468, -0.0513, -0.0359, -0.0521, -0.0412, -0.0690, -0.0580, -0.0572, -0.0487, -0.0840, -0.0607, -0.0252, -0.0194, -0.0297, -0.0253, -0.0182, -0.0185, -0.0140, -0.0375, -0.0235, -0.0249, -0.0359, -0.0251, -0.0071, -0.0113, 0.0009, 0.0183, 0.0271, 0.0085, -0.0101, -0.0139, -0.0081, 0.0216, 0.0509, 0.0291, 0.0150, 0.0512, 0.0922, 0.0440, 0.0656, 0.0211}, { 1.4925, 1.3758, 1.3264, 1.3567, 1.0804, 0.8859, 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-0.0049, -0.0074, -0.0111, -0.0083, -0.0173, -0.0235, -0.0419, -0.0435, -0.0672, -0.0408, -0.0351, -0.0636, -0.0435, -0.0134, -0.0033, 0.0136, 0.0092, 0.0080, -0.0002, -0.0054, -0.0080, -0.0010, 0.0046, 0.0165, 0.0159, 0.0166, 0.0123, 0.0003, -0.0011, 0.0055, -0.0036, -0.0117, -0.0189, -0.0169, -0.0078, 0.0223, 0.0387, 0.0252, 0.0366, 0.0763, 0.0957, 0.1192, 0.2788, 0.4800}, { 2.9242, 2.0968, 1.1163, 0.5801, 0.2387, 0.8689, 0.4481, 0.0211, 0.0175, -0.0113, 0.0076, 0.0502, 0.0360, 0.0223, 0.0422, -0.0196, -0.0710, -0.0579, -0.0795, -0.0671, -0.0728, -0.0218, -0.0017, 0.0164, 0.0189, -0.0176, -0.0031, -0.0052, -0.0079, -0.0858, -0.0666, -0.1413, -0.0856, -0.0744, -0.1496, -0.1043, -0.0643, -0.0192, 0.0217, 0.0299, 0.0383, 0.0095, -0.0049, -0.0351, 0.0766, 0.0315, 0.0645, 0.0588, 0.0413, 0.0315, -0.0182, -0.0228, -0.0190, -0.0259, -0.0399, -0.0767, -0.0853, -0.0500, 0.0310, 0.0567, 0.0213, 0.0513, 0.1695, 0.1592, 0.1552, 0.4800, 4.7875} }; /* Inverse Gamma 4.204e-03 4.202e-01 */ double simevals[67] = { 310.30, 25.815, 23.381, 4.2054, 2.8835, 2.0697, 1.7758, 0.97085, 0.61964, 0.44248, 0.31220, 0.31016, 0.30472, 0.29729, 0.18909, 0.17261, 0.15538, 0.11715, 0.10828, 0.10749, 0.10607, 0.10544, 0.10077, 0.071170, 0.070950, 0.066103, 0.064815, 0.056509, 0.055751, 0.046457, 0.042207, 0.037712, 0.031944, 0.028278, 0.020632, 0.019811, 0.019278, 0.017944, 0.017393, 0.016847, 0.016037, 0.014610, 0.013335, 0.013324, 0.012756, 0.012629, 0.010911, 0.010611, 0.010134, 0.0097525, 0.0095817, 0.0080242, 0.0075681, 0.0067824, 0.0053294, 0.0051037, 0.0039548, 0.0037919, 0.0036660, 0.0036545, 0.0034841, 0.0034483, 0.0028551, 0.0026013, 0.0020196, 0.0016284, 0.0011814 }; /* Inverse Gamma 4.37e-03 3.95e-01 */ double simevals2[67] = { 5.587480e+00, 6.371975e+02, 4.592334e-03, 9.538267e-01, 3.205965e+00, 2.038829e-03, 2.185746e-02, 8.378868e-02, 1.109509e-01, 4.275248e-03, 5.172678e-03, 5.678137e-02, 2.392720e-02, 3.698641e+00, 8.570359e-01, 3.907999e-01, 1.281967e-02, 4.530836e-02, 1.676085e-02, 9.889964e-03, 2.630001e-03, 1.724972e-03, 1.261005e-01, 1.907326e+00, 5.899872e-02, 3.226196e-02, 1.931122e-02, 4.912686e-02, 2.037596e-03, 5.260642e-03, 4.347827e-02, 9.293019e-03, 2.499389e-03, 2.863749e-02, 2.168186e-02, 1.952129e-02, 1.740615e-03, 2.212923e-02, 5.689231e-02, 1.538157e-01, 3.438735e-02, 2.428651e-01, 3.179598e+00, 2.826661e-02, 1.165826e+01, 2.880055e-02, 3.223456e-02, 5.549698e-02, 7.194860e-03, 1.437791e-03, 1.077393e-01, 8.518754e-03, 4.028714e+01, 3.772714e-02, 2.027990e-03, 5.645355e-03, 9.494095e-02, 7.281758e-02, 8.104411e-03, 2.027819e-02, 1.676140e-01, 5.190187e-03, 9.170322e-01, 8.651568e-02, 1.501937e-02, 1.105640e-02, 6.329355e-03 }; /* double vars[PROTLEN] = */ /* { */ /* 80.058435, 68.686109, 52.881181, 40.386666, 25.835760, 14.463241, 5.635496, 0.860140, 0.253389, 0.134224, */ /* 0.063120, 0.110445, 0.040397, 0.020041, 0.032696, 0.028820, 0.037114, 0.020125, 0.016056, 0.015035, */ /* 0.018088, 0.016750, 0.014714, 0.033482, 0.019304, 0.019573, 0.029238, 0.035231, 0.086287, 0.170425, */ /* 0.254145, 0.445542, 0.479989, 0.286341, 0.254984, 0.098763, 0.046304, 0.018421, 0.014904, 0.014127, */ /* 0.014518, 0.013132, 0.021864, 0.063105, 0.121133, 0.031659, 0.023586, 0.018720, 0.018023, 0.015087, */ /* 0.013685, 0.014129, 0.023615, 0.020292, 0.015396, 0.016640, 0.014133, 0.014423, 0.035111, 0.049323, */ /* 0.036059, 0.029266, 0.077555, 0.152862, 0.158790, 0.256059, 4.890281 */ /* }; */ #endif theseus_src/lib/000755 000765 000765 00000000000 12153671503 015266 5ustar00theobaltheobal000000 000000 theseus_src/libdistfit/000755 000765 000765 00000000000 12153671503 016655 5ustar00theobaltheobal000000 000000 theseus_src/libdltmath/000755 000765 000765 00000000000 12153671503 016644 5ustar00theobaltheobal000000 000000 theseus_src/libDLTutils/000755 000765 000765 00000000000 12153671503 016713 5ustar00theobaltheobal000000 000000 theseus_src/libdssplite/000755 000765 000765 00000000000 12153671503 017036 5ustar00theobaltheobal000000 000000 theseus_src/libmsa/000755 000765 000765 00000000000 12153671503 015767 5ustar00theobaltheobal000000 000000 theseus_src/LICENSE000644 000765 000765 00000001767 12153671503 015540 0ustar00theobaltheobal000000 000000 THESEUS: Maximum likelihood superpositioning of multiple macromolecular structures Copyright (C) 2004-2005 Douglas L. Theobald THESEUS is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. THESEUS is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with THESEUS in the file 'COPYING'; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- Douglas Theobald Department of Chemistry and Biochemistry UCB 215 University of Colorado at Boulder Boulder, CO 80309-0215 douglas.theobald@colorado.edu dtheobald@hotmail.com theseus_src/lodmats.c000644 000765 000765 00000102447 12153671503 016337 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ const char aa1[] = "ARNDCQEGHILKMFPSTWYV"; const char aa3[] = "ALAARGASNASPCYSGLNGLUGLYHISILELEULYSMETPHEPROSERTHRTRPTYRVAL"; const char aan1[] = "ARNDCQEGHILKMFPSTWYVACGTTACGTT"; const char aan3[] = "ALAARGASNASPCYSGLNGLUGLYHISILELEULYSMETPHEPROSERTHRTRPTYRVAL A C G T UADECYTGUATHYURA"; const char ss1[] = "GHTBESC "; /* These are all in nats, *not* bits */ const double aafreq_blosum50[20] = { 0.077728, 0.051421, 0.041057, 0.052374, 0.024305, 0.034190, 0.058888, 0.083353, 0.024669, 0.061626, 0.091523, 0.055505, 0.023998, 0.043753, 0.042841, 0.058601, 0.054652, 0.013777, 0.034064, 0.071673, }; /* Andreas Prlic, Francisco S. Domingues, and Manfred J. Sippl Structure-derived substitution matrices for alignment of distantly related sequences Protein Eng. 2000 13: 545-550 http://peds.oxfordjournals.org/cgi/content/abstract/13/8/545 */ const double s_dssp8[8][8] = { /* G H T B E S C X */ { 5.4620, -0.5337, 1.4210, -1.0120, -5.8987, 0.1594, -0.8041, -1.8230}, {-0.5337, 1.5873, -1.1784, -5.7046, -12.9965, -3.4796, -4.3252, -4.0341}, { 1.4210, -1.1784, 3.7361, -1.5457, -3.4727, 1.2962, -0.7902, -1.2546}, {-1.0120, -5.7046, -1.5457, 6.9037, 0.5268, 0.7347, 1.0467, -2.1210}, {-5.8987, -12.9965, -3.4727, 0.5268, 2.1557, -1.6428, -0.6030, -5.3303}, { 0.1594, -3.4796, 1.2962, 0.7347, -1.6428, 3.7915, 1.2130, -1.4487}, {-0.8041, -4.3252, -0.7902, 1.0467, -0.6030, 1.2130, 2.7934, -1.5942}, {-1.8230, -4.0341, -1.2546, -2.1210, -5.3303, -1.4487, -1.5942, -3.6667}, }; const double s_simple[20][20] = { { 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0}, { -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0}, }; const double s_simpler[20][20] = { { 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0, 1.0}, { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.0}, }; const double s_hsdm[20][20] = { { 0.7625, -0.3105, -0.2454, -0.3299, 0.0624, -0.2994, -0.0652, 0.0873, -0.4173, -0.2384, -0.1511, -0.1691, 0.0222, -0.3355, -0.1539, 0.1761, 0.0832, -0.3618, -0.5850, 0.0222}, {-0.3105, 1.1908, 0.0333, -0.0457, -0.8720, -0.1026, 0.3923, -0.4700, 0.0970, -0.5448, -0.3923, 0.5393, -0.1982, -0.6044, 0.1816, -0.0693, 0.0471, 0.1414, -0.1400, -0.5268}, {-0.2454, 0.0333, 1.3863, 0.5642, -0.9053, 0.1969, -0.0541, 0.1608, 0.2454, -0.8013, -0.7819, 0.2274, -0.6474, -0.8623, -0.4478, 0.2135, 0.1580, -0.8720, -0.1289, -0.7833}, {-0.3299, -0.0457, 0.5642, 1.5263, -0.9676, 0.1525, 0.3341, -0.5420, 0.0444, -0.8567, -1.0272, 0.2121, -1.0924, -0.7015, 0.1123, 0.3244, -0.1885, -0.7805, -0.5337, -0.8456}, { 0.0624, -0.8720, -0.9053, -0.9676, 2.6409, -0.3424, -0.6516, -0.7902, -0.8248, -0.0180, -0.1137, -0.9219, 0.4852, 0.2384, -0.9288, 0.1497, -0.2620, -0.4173, -0.0610, 0.1830}, {-0.2994, -0.1026, 0.1969, 0.1525, -0.3424, 1.0882, 0.4381, -0.0333, -0.3105, -0.4519, -0.6322, 0.4492, -0.2440, -0.7680, 0.1802, 0.3591, 0.1497, -0.5961, -0.2398, -0.6890}, {-0.0652, 0.3923, -0.0541, 0.3341, -0.6516, 0.4381, 1.1686, -0.2495, -0.1788, -0.8165, -0.7791, 0.4270, -0.5462, -0.6155, -0.0596, 0.0582, -0.0846, -0.8706, -0.6238, -0.5864}, { 0.0873, -0.4700, 0.1608, -0.5420, -0.7902, -0.0333, -0.2495, 1.6136, -0.1719, -1.1894, -0.9080, -0.2523, -0.7333, -1.0342, -0.2481, 0.0873, -0.3105, -0.6613, -0.6017, -0.7375}, {-0.4173, 0.0970, 0.2454, 0.0444, -0.8248, -0.3105, -0.1788, -0.1719, 2.1793, -0.6155, -0.3452, -0.0236, -0.5074, 0.0347, -0.4921, -0.3299, -0.1580, -0.7916, 0.1622, -0.2260}, {-0.2384, -0.5448, -0.8013, -0.8567, -0.0180, -0.4519, -0.8165, -1.1894, -0.6155, 0.9344, 0.5351, -0.6682, 0.4076, 0.3188, -0.5601, -0.6474, -0.4200, -0.0360, -0.0111, 0.7250}, {-0.1511, -0.3923, -0.7819, -1.0272, -0.1137, -0.6322, -0.7791, -0.9080, -0.3452, 0.5351, 0.8845, -0.8193, 0.5989, 0.5407, -0.3993, -0.8623, -0.3327, -0.0804, 0.2509, 0.3161}, {-0.1691, 0.5393, 0.2274, 0.2121, -0.9219, 0.4492, 0.4270, -0.2523, -0.0236, -0.6682, -0.8193, 1.1409, -0.7583, -0.8581, -0.1677, -0.0374, -0.0513, -0.7555, -0.5587, -0.4949}, { 0.0222, -0.1982, -0.6474, -1.0924, 0.4852, -0.2440, -0.5462, -0.7333, -0.5074, 0.4076, 0.5989, -0.7583, 1.4154, 0.3688, -0.2800, -0.5434, -0.7181, 0.5933, -0.6862, 0.1636}, {-0.3355, -0.6044, -0.8623, -0.7015, 0.2384, -0.7680, -0.6155, -1.0342, 0.0347, 0.3188, 0.5407, -0.8581, 0.3688, 1.2671, -0.4103, -0.6973, -0.5545, 0.8997, 0.7458, 0.0721}, {-0.1539, 0.1816, -0.4478, 0.1123, -0.9288, 0.1802, -0.0596, -0.2481, -0.4921, -0.5601, -0.3993, -0.1677, -0.2800, -0.4103, 1.8465, -0.1774, 0.3383, -1.5887, -1.0272, -0.3202}, { 0.1761, -0.0693, 0.2135, 0.3244, 0.1497, 0.3591, 0.0582, 0.0873, -0.3299, -0.6474, -0.8623, -0.0374, -0.5434, -0.6973, -0.1774, 0.8803, 0.4284, -0.6155, -0.5781, -0.3729}, { 0.0832, 0.0471, 0.1580, -0.1885, -0.2620, 0.1497, -0.0846, -0.3105, -0.1580, -0.4200, -0.3327, -0.0513, -0.7181, -0.5545, 0.3383, 0.4284, 0.8775, -0.4921, -0.4048, -0.0319}, {-0.3618, 0.1414, -0.8720, -0.7805, -0.4173, -0.5961, -0.8706, -0.6613, -0.7916, -0.0360, -0.0804, -0.7555, 0.5933, 0.8997, -1.5887, -0.6155, -0.4921, 2.5064, 0.9413, -0.2953}, {-0.5850, -0.1400, -0.1289, -0.5337, -0.0610, -0.2398, -0.6238, -0.6017, 0.1622, -0.0111, 0.2509, -0.5587, -0.6862, 0.7458, -1.0272, -0.5781, -0.4048, 0.9413, 1.5138, 0.0915}, { 0.0222, -0.5268, -0.7833, -0.8456, 0.1830, -0.6890, -0.5864, -0.7375, -0.2260, 0.7250, 0.3161, -0.4949, 0.1636, 0.0721, -0.3202, -0.3729, -0.0319, -0.2953, 0.0915, 0.7320}, }; const double s_blosum30[20][20] = { { 0.5433, -0.1314, -0.0386, 0.0665, -0.3513, 0.1260, -0.0648, -0.0597, -0.2770, -0.0568, -0.2036, -0.0308, 0.0746, -0.2087, -0.1370, 0.1345, 0.1145, -0.6291, -0.5876, 0.1343 }, {-0.1314, 1.1549, -0.2940, -0.1896, -0.3037, 0.3897, -0.1658, -0.2929, -0.1807, -0.4233, -0.3324, 0.1919, -0.0399, -0.1163, -0.1840, -0.0740, -0.3685, -0.0681, 0.0659, -0.2027 }, {-0.0386, -0.2940, 1.1097, 0.1576, -0.1447, -0.0869, -0.0876, 0.0323, -0.1020, -0.0308, -0.2137, 0.0469, -0.0426, -0.1363, -0.4173, 0.0191, 0.1487, -0.9424, -0.6158, -0.2364 }, { 0.0665, -0.1896, 0.1576, 1.1829, -0.3491, -0.0728, 0.0995, -0.1196, -0.3437, -0.5465, -0.1496, -0.0225, -0.3789, -0.7501, -0.1100, -0.0166, -0.0829, -0.5745, -0.1862, -0.2637 }, {-0.3513, -0.3037, -0.1447, -0.3491, 2.3581, -0.3032, 0.0908, -0.5320, -0.6970, -0.2345, -0.0379, -0.4363, -0.3365, -0.3566, -0.4699, -0.2585, -0.2999, -0.2131, -0.8437, -0.3219 }, { 0.1260, 0.3897, -0.0869, -0.0728, -0.3032, 1.0875, 0.2253, -0.2788, -0.0228, -0.2350, -0.2261, -0.0218, -0.1340, -0.4820, -0.0265, -0.1192, -0.0587, -0.1813, -0.1613, -0.4239 }, {-0.0648, -0.1658, -0.0876, 0.0995, 0.0908, 0.2253, 0.8822, -0.2743, 0.0082, -0.4481, -0.1226, 0.3394, -0.1056, -0.5413, 0.1018, -0.0628, -0.2563, -0.1124, -0.3179, -0.4269 }, {-0.0597, -0.2929, 0.0323, -0.1196, -0.5320, -0.2788, -0.2743, 1.1701, -0.3506, -0.1548, -0.2881, -0.1347, -0.2398, -0.4090, -0.0723, 0.0622, -0.2151, 0.1646, -0.4557, -0.3522 }, {-0.2770, -0.1807, -0.1020, -0.3437, -0.6970, -0.0228, 0.0082, -0.3506, 2.0014, -0.3065, -0.1897, -0.2993, 0.2929, -0.4614, 0.1266, -0.1070, -0.3364, -0.6692, -0.0055, -0.4565 }, {-0.0568, -0.4233, -0.0308, -0.5465, -0.2345, -0.2350, -0.4481, -0.1548, -0.3065, 0.8034, 0.2355, -0.2633, 0.1105, 0.0555, -0.3934, -0.1101, -0.0154, -0.4603, -0.0950, 0.5325 }, {-0.2036, -0.3324, -0.2137, -0.1496, -0.0379, -0.2261, -0.1226, -0.2881, -0.1897, 0.2355, 0.4904, -0.2295, 0.3073, 0.2834, -0.3850, -0.2406, 0.0437, -0.2177, 0.3511, 0.2056 }, {-0.0308, 0.1919, 0.0469, -0.0225, -0.4363, -0.0218, 0.3394, -0.1347, -0.2993, -0.2633, -0.2295, 0.5495, 0.2743, -0.1640, 0.0918, 0.0680, -0.1314, -0.2594, -0.1966, -0.2794 }, { 0.0746, -0.0399, -0.0426, -0.3789, -0.3365, -0.1340, -0.1056, -0.2398, 0.2929, 0.1105, 0.3073, 0.2743, 0.8893, -0.2326, -0.5482, -0.3394, -0.0539, -0.3873, -0.0770, 0.0677 }, {-0.2087, -0.1163, -0.1363, -0.7501, -0.3566, -0.4820, -0.5413, -0.4090, -0.4614, 0.0555, 0.2834, -0.1640, -0.2326, 1.3488, -0.5983, -0.0896, -0.3083, 0.1812, 0.4264, 0.0977 }, {-0.1370, -0.1840, -0.4173, -0.1100, -0.4699, -0.0265, 0.1018, -0.0723, 0.1266, -0.3934, -0.3850, 0.0918, -0.5482, -0.5983, 1.5762, -0.1664, -0.0323, -0.4268, -0.2939, -0.4887 }, { 0.1345, -0.0740, 0.0191, -0.0166, -0.2585, -0.1192, -0.0628, 0.0622, -0.1070, -0.1101, -0.2406, 0.0680, -0.3394, -0.0896, -0.1664, 0.5799, 0.2773, -0.4507, -0.2934, -0.1533 }, { 0.1145, -0.3685, 0.1487, -0.0829, -0.2999, -0.0587, -0.2563, -0.2151, -0.3364, -0.0154, 0.0437, -0.1314, -0.0539, -0.3083, -0.0323, 0.2773, 0.7166, -0.6304, -0.1494, 0.1497 }, {-0.6291, -0.0681, -0.9424, -0.5745, -0.2131, -0.1813, -0.1124, 0.1646, -0.6692, -0.4603, -0.2177, -0.2594, -0.3873, 0.1812, -0.4268, -0.4507, -0.6304, 2.8399, 0.7212, -0.4021 }, {-0.5876, 0.0659, -0.6158, -0.1862, -0.8437, -0.1613, -0.3179, -0.4557, -0.0055, -0.0950, 0.3511, -0.1966, -0.0770, 0.4264, -0.2939, -0.2934, -0.1494, 0.7212, 1.3087, 0.0699 }, { 0.1343, -0.2027, -0.2364, -0.2637, -0.3219, -0.4239, -0.4269, -0.3522, -0.4565, 0.5325, 0.2056, -0.2794, 0.0677, 0.0977, -0.4887, -0.1533, 0.1497, -0.4021, 0.0699, 0.6756 }, }; const double s_blosum35[20][20] = { { 0.7833, -0.1606, -0.1137, -0.1445, -0.2784, -0.0346, -0.1445, 0.0675, -0.3109, -0.1532, -0.2885, -0.0733, -0.0111, -0.3555, -0.2820, 0.1645, 0.0425, -0.3155, -0.2229, 0.0539}, {-0.1606, 1.3240, -0.1634, -0.1867, -0.4878, 0.3270, -0.1608, -0.3771, -0.1614, -0.4456, -0.3184, 0.3143, -0.0125, -0.2021, -0.3783, -0.1094, -0.2962, -0.0399, -0.0828, -0.1901}, {-0.1137, -0.1634, 1.1636, 0.2584, -0.2463, 0.0963, -0.1646, 0.1648, 0.1705, -0.1388, -0.4248, 0.0039, -0.1388, -0.2542, -0.3168, -0.0279, -0.0132, -0.4225, -0.3855, -0.4299}, {-0.1445, -0.1867, 0.2584, 1.4269, -0.5229, -0.1333, 0.2827, -0.2646, -0.0857, -0.5490, -0.3848, -0.1000, -0.5569, -0.5613, -0.2038, -0.1258, -0.2424, -0.4815, -0.4170, -0.3912}, {-0.2784, -0.4878, -0.2463, -0.5229, 2.5797, -0.6053, -0.1433, -0.5720, -0.6724, -0.6354, -0.3592, -0.3248, -0.6098, -0.6392, -0.7442, -0.4836, -0.1646, -0.7799, -0.8463, -0.4266}, {-0.0346, 0.3270, 0.0963, -0.1333, -0.6053, 1.2021, 0.4084, -0.2732, -0.0960, -0.4155, -0.3270, 0.0482, -0.1469, -0.6402, -0.0550, 0.0829, -0.0799, -0.2246, -0.0365, -0.4735}, {-0.1445, -0.1608, -0.1646, 0.2827, -0.1433, 0.4084, 1.0220, -0.3919, -0.1416, -0.4974, -0.2240, 0.2285, -0.3353, -0.4844, -0.0532, -0.0527, -0.1461, -0.0954, -0.2533, -0.3422}, { 0.0675, -0.3771, 0.1648, -0.2646, -0.5720, -0.2732, -0.3919, 1.2847, -0.3386, -0.5020, -0.5162, -0.1601, -0.2264, -0.5211, -0.2702, 0.1535, -0.3548, -0.1548, -0.2824, -0.5316}, {-0.3109, -0.1614, 0.1705, -0.0857, -0.6724, -0.0960, -0.1416, -0.3386, 2.1416, -0.4507, -0.2967, -0.3606, 0.2122, -0.4910, -0.1882, -0.1094, -0.2609, -0.6178, -0.0250, -0.6224}, {-0.1532, -0.4456, -0.1388, -0.5490, -0.6354, -0.4155, -0.4974, -0.5020, -0.4507, 0.9256, 0.3920, -0.3244, 0.2115, 0.1200, -0.2447, -0.2647, -0.0883, -0.2058, 0.0270, 0.6462}, {-0.2885, -0.3184, -0.4248, -0.3848, -0.3592, -0.3270, -0.2240, -0.5162, -0.2967, 0.3920, 0.8417, -0.3509, 0.4501, 0.2915, -0.5194, -0.3219, -0.0528, -0.0340, 0.0774, 0.2822}, {-0.0733, 0.3143, 0.0039, -0.1000, -0.3248, 0.0482, 0.2285, -0.1601, -0.3606, -0.3244, -0.3509, 0.8330, -0.0131, -0.2048, -0.0498, -0.0340, -0.0127, -0.0494, -0.2015, -0.3174}, {-0.0111, -0.0125, -0.1388, -0.5569, -0.6098, -0.1469, -0.3353, -0.2264, 0.2122, 0.2115, 0.4501, -0.0131, 1.0168, -0.0816, -0.5606, -0.2144, -0.0585, 0.1230, 0.0775, 0.1212}, {-0.3555, -0.2021, -0.2542, -0.5613, -0.6392, -0.6402, -0.4844, -0.5211, -0.4910, 0.1200, 0.2915, -0.2048, -0.0816, 1.4657, -0.7482, -0.2228, -0.2028, 0.1677, 0.5990, 0.1038}, {-0.2820, -0.3783, -0.3168, -0.2038, -0.7442, -0.0550, -0.0532, -0.2702, -0.1882, -0.2447, -0.5194, -0.0498, -0.5606, -0.7482, 1.7951, -0.3401, -0.0044, -0.6539, -0.4623, -0.4425}, { 0.1645, -0.1094, -0.0279, -0.1258, -0.4836, 0.0829, -0.0527, 0.1535, -0.1094, -0.2647, -0.3219, -0.0340, -0.2144, -0.2228, -0.3401, 0.7758, 0.3036, -0.3983, -0.2454, -0.1957}, { 0.0425, -0.2962, -0.0132, -0.2424, -0.1646, -0.0799, -0.1461, -0.3548, -0.2609, -0.0883, -0.0528, -0.0127, -0.0585, -0.2028, -0.0044, 0.3036, 0.8533, -0.2664, -0.3026, 0.1558}, {-0.3155, -0.0399, -0.4225, -0.4815, -0.7799, -0.2246, -0.0954, -0.1548, -0.6178, -0.2058, -0.0340, -0.0494, 0.1230, 0.1677, -0.6539, -0.3983, -0.2664, 2.7062, 0.5337, -0.4124}, {-0.2229, -0.0828, -0.3855, -0.4170, -0.8463, -0.0365, -0.2533, -0.2824, -0.0250, 0.0270, 0.0774, -0.2015, 0.0775, 0.5990, -0.4623, -0.2454, -0.3026, 0.5337, 1.3735, -0.0395}, { 0.0539, -0.1901, -0.4299, -0.3912, -0.4266, -0.4735, -0.3422, -0.5316, -0.6224, 0.6462, 0.2822, -0.3174, 0.1212, 0.1038, -0.4425, -0.1957, 0.1558, -0.4124, -0.0395, 0.8074}, }; const double s_blosum40[20][20] = { { 0.9119, -0.2743, -0.1296, -0.2441, -0.2707, -0.0494, -0.1384, 0.0932, -0.3821, -0.2251, -0.3190, -0.1296, -0.0902, -0.4743, -0.2940, 0.2366, 0.0049, -0.4468, -0.3354, 0.0417}, {-0.2743, 1.4840, -0.0848, -0.2115, -0.5700, 0.3116, -0.1169, -0.5246, -0.0817, -0.5653, -0.3921, 0.5393, -0.1280, -0.3942, -0.5004, -0.1993, -0.2881, -0.3091, -0.1090, -0.3643}, {-0.1296, -0.0848, 1.3424, 0.3100, -0.3608, 0.1206, -0.0930, 0.0641, 0.1804, -0.3787, -0.5709, 0.0453, -0.3103, -0.4551, -0.3522, 0.1574, -0.0110, -0.7014, -0.4214, -0.5228}, {-0.2441, -0.2115, 0.3100, 1.4976, -0.4091, -0.1528, 0.4090, -0.2712, -0.0273, -0.6521, -0.5689, -0.0570, -0.5513, -0.6409, -0.2710, -0.0674, -0.1076, -0.8068, -0.5075, -0.5015}, {-0.2707, -0.5700, -0.3608, -0.4091, 2.6935, -0.7012, -0.3809, -0.4912, -0.7047, -0.6270, -0.3999, -0.4372, -0.5404, -0.4285, -0.7822, -0.1897, -0.1616, -0.9961, -0.7560, -0.3571}, {-0.0494, 0.3116, 0.1206, -0.1528, -0.7012, 1.3398, 0.3970, -0.3333, 0.0464, -0.5654, -0.3077, 0.1860, -0.1456, -0.6940, -0.2615, 0.1912, -0.2165, -0.2499, -0.2047, -0.5285}, {-0.1384, -0.1169, -0.0930, 0.4090, -0.3809, 0.3970, 1.2032, -0.4893, -0.0283, -0.6681, -0.3811, 0.2294, -0.3727, -0.5826, -0.0370, -0.0588, -0.1940, -0.4213, -0.3737, -0.4764}, { 0.0932, -0.5246, 0.0641, -0.2712, -0.4912, -0.3333, -0.4893, 1.4586, -0.4110, -0.6595, -0.7042, -0.2859, -0.3724, -0.5529, -0.2356, 0.0862, -0.3292, -0.3161, -0.4768, -0.6181}, {-0.3821, -0.0817, 0.1804, -0.0273, -0.7047, 0.0464, -0.0283, -0.4110, 2.1702, -0.5922, -0.2956, -0.1769, 0.1055, -0.3298, -0.3740, -0.2178, -0.3771, -0.8174, 0.2967, -0.7444}, {-0.2251, -0.5653, -0.3787, -0.6521, -0.6270, -0.5654, -0.6681, -0.6595, -0.5922, 1.0817, 0.4286, -0.4630, 0.2418, 0.1256, -0.3423, -0.3906, -0.0963, -0.5446, -0.0557, 0.7273}, {-0.3190, -0.3921, -0.5709, -0.5689, -0.3999, -0.3077, -0.3811, -0.7042, -0.2956, 0.4286, 0.9660, -0.3805, 0.5538, 0.2931, -0.6502, -0.4679, -0.1469, -0.2320, -0.0009, 0.3125}, {-0.1296, 0.5393, 0.0453, -0.0570, -0.4372, 0.1860, 0.2294, -0.2859, -0.1769, -0.4630, -0.3805, 1.0074, -0.1801, -0.4512, -0.1810, -0.0796, -0.0586, -0.4157, -0.2214, -0.3959}, {-0.0902, -0.1280, -0.3103, -0.5513, -0.5404, -0.1456, -0.3727, -0.3724, 0.1055, 0.2418, 0.5538, -0.1801, 1.1883, 0.0351, -0.4082, -0.2954, -0.1199, -0.3292, 0.1474, 0.1217}, {-0.4743, -0.3942, -0.4551, -0.6409, -0.4285, -0.6940, -0.5826, -0.5529, -0.3298, 0.1256, 0.2931, -0.4512, 0.0351, 1.5888, -0.7317, -0.4187, -0.2280, 0.2048, 0.6753, -0.0049}, {-0.2940, -0.5004, -0.3522, -0.2710, -0.7822, -0.2615, -0.0370, -0.2356, -0.3740, -0.3423, -0.6502, -0.1810, -0.4082, -0.7317, 1.9620, -0.2274, -0.0749, -0.6790, -0.5705, -0.5599}, { 0.2366, -0.1993, 0.1574, -0.0674, -0.1897, 0.1912, -0.0588, 0.0862, -0.2178, -0.3906, -0.4679, -0.0796, -0.2954, -0.4187, -0.2274, 0.8707, 0.3169, -0.8290, -0.3426, -0.2499}, { 0.0049, -0.2881, -0.0110, -0.1076, -0.1616, -0.2165, -0.1940, -0.3292, -0.3771, -0.0963, -0.1469, -0.0586, -0.1199, -0.2280, -0.0749, 0.3169, 0.9860, -0.7326, -0.2540, 0.1581}, {-0.4468, -0.3091, -0.7014, -0.8068, -0.9961, -0.2499, -0.4213, -0.3161, -0.8174, -0.5446, -0.2320, -0.4157, -0.3292, 0.2048, -0.6790, -0.8290, -0.7326, 3.2139, 0.5554, -0.6012}, {-0.3354, -0.1090, -0.4214, -0.5075, -0.7560, -0.2047, -0.3737, -0.4768, 0.2967, -0.0557, -0.0009, -0.2214, 0.1474, 0.6753, -0.5705, -0.3426, -0.2540, 0.5554, 1.5977, -0.1600}, { 0.0417, -0.3643, -0.5228, -0.5015, -0.3571, -0.5285, -0.4764, -0.6181, -0.7444, 0.7273, 0.3125, -0.3959, 0.1217, -0.0049, -0.5599, -0.2499, 0.1581, -0.6012, -0.1600, 0.9123}, }; const double s_blosum50[20][20] = { { 1.1859, -0.4029, -0.3292, -0.4160, -0.1192, -0.1986, -0.2265, 0.0965, -0.4444, -0.3353, -0.4201, -0.2908, -0.1585, -0.6046, -0.3358, 0.3101, -0.0332, -0.7688, -0.5168, -0.0186}, {-0.4029, 1.6823, -0.1581, -0.3878, -0.8490, 0.3055, -0.0239, -0.6597, -0.0186, -0.8317, -0.5906, 0.7250, -0.3886, -0.7727, -0.6565, -0.2175, -0.3058, -0.6371, -0.3186, -0.6685}, {-0.3292, -0.1581, 1.6649, 0.4433, -0.5091, 0.0344, -0.0837, -0.0315, 0.3322, -0.7966, -0.8851, 0.0586, -0.4918, -0.8239, -0.5037, 0.2024, 0.1033, -0.9790, -0.4837, -0.7695}, {-0.4160, -0.3878, 0.4433, 1.8102, -0.8492, -0.0335, 0.5055, -0.2951, -0.1235, -0.9938, -0.9863, -0.1162, -0.8324, -1.0869, -0.3430, -0.0818, -0.1921, -1.1808, -0.6842, -0.8400}, {-0.1192, -0.8490, -0.5091, -0.8492, 2.9031, -0.7313, -0.7852, -0.6456, -0.6589, -0.5324, -0.4307, -0.7768, -0.3843, -0.5709, -0.9086, -0.1865, -0.2010, -1.1643, -0.6186, -0.2124}, {-0.1986, 0.3055, 0.0344, -0.0335, -0.7313, 1.5470, 0.5136, -0.4441, 0.1899, -0.6879, -0.5746, 0.3496, -0.0409, -0.8748, -0.2870, 0.0665, -0.2103, -0.3359, -0.2983, -0.5845}, {-0.2265, -0.0239, -0.0837, 0.5055, -0.7852, 0.5136, 1.4901, -0.6163, -0.0927, -0.8781, -0.7372, 0.2860, -0.5024, -0.7851, -0.1758, -0.1255, -0.1996, -0.6014, -0.4282, -0.7359}, { 0.0965, -0.6597, -0.0315, -0.2951, -0.6456, -0.4441, -0.6163, 1.7565, -0.5087, -0.9933, -0.9757, -0.4233, -0.6550, -0.8820, -0.4778, -0.0008, -0.4521, -0.6834, -0.7609, -0.9095}, {-0.4444, -0.0186, 0.3322, -0.1235, -0.6589, 0.1899, -0.0927, -0.5087, 2.3465, -0.8879, -0.6025, -0.0560, -0.2743, -0.2814, -0.5414, -0.1953, -0.4267, -0.7444, 0.4511, -0.8828}, {-0.3353, -0.8317, -0.7966, -0.9938, -0.5324, -0.6879, -0.8781, -0.9933, -0.8879, 1.2270, 0.5287, -0.7586, 0.3633, -0.0103, -0.6710, -0.6058, -0.1500, -0.6491, -0.1910, 0.8384}, {-0.4201, -0.5906, -0.8851, -0.9863, -0.4307, -0.5746, -0.7372, -0.9757, -0.6025, 0.5287, 1.2024, -0.7356, 0.5822, 0.2325, -0.8126, -0.6721, -0.2755, -0.5083, -0.1527, 0.2809}, {-0.2908, 0.7250, 0.0586, -0.1162, -0.7768, 0.3496, 0.2860, -0.4233, -0.0560, -0.7586, -0.7356, 1.3561, -0.3780, -0.8097, -0.2696, -0.1132, -0.1686, -0.7731, -0.4038, -0.6486}, {-0.1585, -0.3886, -0.4918, -0.8324, -0.3843, -0.0409, -0.5024, -0.6550, -0.2743, 0.3633, 0.5822, -0.3780, 1.5718, 0.0503, -0.6073, -0.3823, -0.1252, -0.2724, -0.0857, 0.1933}, {-0.6046, -0.7727, -0.8239, -1.0869, -0.5709, -0.8748, -0.7851, -0.8820, -0.2814, -0.0103, 0.2325, -0.8097, 0.0503, 1.8926, -0.9789, -0.5924, -0.5615, 0.2987, 0.8856, -0.1512}, {-0.3358, -0.6565, -0.5037, -0.3430, -0.9086, -0.2870, -0.1758, -0.4778, -0.5414, -0.6710, -0.8126, -0.2696, -0.6073, -0.9789, 2.3227, -0.2752, -0.2896, -0.8673, -0.7589, -0.6455}, { 0.3101, -0.2175, 0.2024, -0.0818, -0.1865, 0.0665, -0.1255, -0.0008, -0.1953, -0.6058, -0.6721, -0.1132, -0.3823, -0.5924, -0.2752, 1.1451, 0.4036, -0.9357, -0.4292, -0.3876}, {-0.0332, -0.3058, 0.1033, -0.1921, -0.2010, -0.2103, -0.1996, -0.4521, -0.4267, -0.1500, -0.2755, -0.1686, -0.1252, -0.5615, -0.2896, 0.4036, 1.2678, -0.6878, -0.3700, 0.0582}, {-0.7688, -0.6371, -0.9790, -1.1808, -1.1643, -0.3359, -0.6014, -0.6834, -0.7444, -0.6491, -0.5083, -0.7731, -0.2724, 0.2987, -0.8673, -0.9357, -0.6878, 3.4456, 0.5682, -0.7239}, {-0.5168, -0.3186, -0.4837, -0.6842, -0.6186, -0.2983, -0.4282, -0.7609, 0.4511, -0.1910, -0.1527, -0.4038, -0.0857, 0.8856, -0.7589, -0.4292, -0.3700, 0.5682, 1.9305, -0.3184}, {-0.0186, -0.6685, -0.7695, -0.8400, -0.2124, -0.5845, -0.7359, -0.9095, -0.8828, 0.8384, 0.2809, -0.6486, 0.1933, -0.1512, -0.6455, -0.3876, 0.0582, -0.7239, -0.3184, 1.1370}, }; const double s_blosum62[20][20] = { { 1.3618, -0.4899, -0.5305, -0.6077, -0.1416, -0.2786, -0.2994, 0.0553, -0.5633, -0.4581, -0.5076, -0.2544, -0.3241, -0.7659, -0.2822, 0.3867, -0.0157, -0.8757, -0.6114, -0.0656 }, {-0.4899, 1.8969, -0.1524, -0.5565, -1.1746, 0.3406, -0.0400, -0.7986, -0.0866, -1.0363, -0.7467, 0.7309, -0.4738, -0.9657, -0.7308, -0.2651, -0.3890, -0.9286, -0.5870, -0.8673 }, {-0.5305, -0.1524, 1.9592, 0.4407, -0.9218, 0.0006, -0.0929, -0.1465, 0.2005, -1.1149, -1.1711, -0.0620, -0.7454, -1.0376, -0.6933, 0.2083, -0.0159, -1.2809, -0.7215, -0.9969 }, {-0.6077, -0.5565, 0.4407, 2.0012, -1.1991, -0.1086, 0.5235, -0.4553, -0.3878, -1.0817, -1.2496, -0.2432, -1.0600, -1.2074, -0.5130, -0.0905, -0.3642, -1.4606, -1.0622, -1.0891 }, {-0.1416, -1.1746, -0.9218, -1.1991, 2.9744, -1.0057, -1.2520, -0.8666, -1.0355, -0.4255, -0.4427, -1.0523, -0.4921, -0.8233, -0.9687, -0.3033, -0.3003, -0.7986, -0.8343, -0.2799 }, {-0.2786, 0.3406, 0.0006, -0.1086, -1.0057, 1.8317, 0.6428, -0.6187, 0.1553, -0.9599, -0.7396, 0.4410, -0.1459, -1.0967, -0.4443, -0.0351, -0.2341, -0.6746, -0.4925, -0.7619 }, {-0.2994, -0.0400, -0.0929, 0.5235, -1.2520, 0.6428, 1.6992, -0.7313, -0.0408, -1.1071, -0.9865, 0.2687, -0.6925, -1.1064, -0.3868, -0.0509, -0.2992, -0.9827, -0.7002, -0.8464 }, { 0.0553, -0.7986, -0.1465, -0.4553, -0.8666, -0.6187, -0.7313, 1.9281, -0.7073, -1.2909, -1.2570, -0.5296, -0.9276, -1.0769, -0.7394, -0.1013, -0.5460, -0.8635, -1.0535, -1.0878 }, {-0.5633, -0.0866, 0.2005, -0.3878, -1.0355, 0.1553, -0.0408, -0.7073, 2.6031, -1.1200, -0.9658, -0.2499, -0.5376, -0.4277, -0.7489, -0.3055, -0.5843, -0.8117, 0.5866, -1.0804 }, {-0.4581, -1.0363, -1.1149, -1.0817, -0.4255, -0.9599, -1.1071, -1.2909, -1.1200, 1.3858, 0.5273, -0.9254, 0.3905, -0.0557, -0.9554, -0.8138, -0.2487, -0.8944, -0.4614, 0.8827 }, {-0.5076, -0.7467, -1.1711, -1.2496, -0.4427, -0.7396, -0.9865, -1.2570, -0.9658, 0.5273, 1.3341, -0.8480, 0.6903, 0.1438, -0.9912, -0.8465, -0.4150, -0.5655, -0.3681, 0.2732 }, {-0.2544, 0.7309, -0.0620, -0.2432, -1.0523, 0.4410, 0.2687, -0.5296, -0.2499, -0.9254, -0.8480, 1.5612, -0.4695, -1.0670, -0.3513, -0.0705, -0.2321, -1.0246, -0.6308, -0.7841 }, {-0.3241, -0.4738, -0.7454, -1.0600, -0.4921, -0.1459, -0.6925, -0.9276, -0.5376, 0.3905, 0.6903, -0.4695, 1.8689, 0.0044, -0.8583, -0.5132, -0.2309, -0.4938, -0.3448, 0.2382 }, {-0.7659, -0.9657, -1.0376, -1.2074, -0.8233, -1.0967, -1.1064, -1.0769, -0.4277, -0.0557, 0.1438, -1.0670, 0.0044, 2.0954, -1.2467, -0.8210, -0.7304, 0.3180, 1.0186, -0.2942 }, {-0.2822, -0.7308, -0.6933, -0.5130, -0.9687, -0.4443, -0.3868, -0.7394, -0.7489, -0.9554, -0.9912, -0.3513, -0.8583, -1.2467, 2.5524, -0.2804, -0.3726, -1.2664, -1.0119, -0.8140 }, { 0.3867, -0.2651, 0.2083, -0.0905, -0.3033, -0.0351, -0.0509, -0.1013, -0.3055, -0.8138, -0.8465, -0.0705, -0.5132, -0.8210, -0.2804, 1.3462, 0.4787, -0.9537, -0.5843, -0.5705 }, {-0.0157, -0.3890, -0.0159, -0.3642, -0.3003, -0.2341, -0.2992, -0.5460, -0.5843, -0.2487, -0.4150, -0.2321, -0.2309, -0.7304, -0.3726, 0.4787, 1.5753, -0.8418, -0.5566, -0.0193 }, {-0.8757, -0.9286, -1.2809, -1.4606, -0.7986, -0.6746, -0.9827, -0.8635, -0.8117, -0.8944, -0.5655, -1.0246, -0.4938, 0.3180, -1.2664, -0.9537, -0.8418, 3.6404, 0.7466, -0.9823 }, {-0.6114, -0.5870, -0.7215, -1.0622, -0.8343, -0.4925, -0.7002, -1.0535, 0.5866, -0.4614, -0.3681, -0.6308, -0.3448, 1.0186, -1.0119, -0.5843, -0.5566, 0.7466, 2.2857, -0.4185 }, {-0.0656, -0.8673, -0.9969, -1.0891, -0.2799, -0.7619, -0.8464, -1.0878, -1.0804, 0.8827, 0.2732, -0.7841, 0.2382, -0.2942, -0.8140, -0.5705, -0.0193, -0.9823, -0.4185, 1.3062 }, }; const double s_blosum100[20][20] = { { 1.8726, -0.7745, -0.8255, -1.0539, -0.4822, -0.4817, -0.6184, -0.3267, -0.9615, -0.9110, -0.9206, -0.5365, -0.7933, -1.2362, -0.4993, 0.3219, -0.1797, -1.4372, -1.2231, -0.3471}, {-0.7745, 2.3921, -0.4537, -1.0968, -1.8282, 0.0321, -0.5220, -1.3028, -0.2352, -1.5465, -1.3033, 0.7261, -0.8189, -1.4928, -1.0776, -0.6138, -0.8019, -1.5301, -1.1691, -1.4058}, {-0.8255, -0.4537, 2.4849, 0.3091, -1.2271, -0.1860, -0.4510, -0.5657, -0.0236, -1.6237, -1.6596, -0.2492, -1.2360, -1.6475, -1.2644, -0.0458, -0.2297, -1.9115, -1.1693, -1.5100}, {-1.0539, -1.0968, 0.3091, 2.3913, -1.9009, -0.5398, 0.4223, -0.9059, -0.7636, -1.9293, -1.9446, -0.6180, -1.7503, -1.7793, -1.1014, -0.4982, -0.8180, -2.3666, -1.6324, -1.7957}, {-0.4822, -1.8282, -1.2271, -1.9009, 3.1374, -1.6394, -2.1341, -1.6779, -1.8717, -0.7132, -1.0507, -1.7530, -1.0309, -0.9735, -1.7634, -0.6807, -0.6819, -1.6470, -1.3191, -0.6409}, {-0.4817, 0.0321, -0.1860, -0.5398, -1.6394, 2.5224, 0.4401, -1.1854, 0.1463, -1.4462, -1.0781, 0.3491, -0.3591, -1.4130, -0.8346, -0.4026, -0.5870, -1.1271, -0.9699, -1.2021}, {-0.6184, -0.5220, -0.4510, 0.4223, -2.1341, 0.4401, 2.2204, -1.3101, -0.4301, -1.6252, -1.6681, -0.0703, -1.2653, -1.8727, -0.8909, -0.4118, -0.6951, -1.7871, -1.5278, -1.2046}, {-0.3267, -1.3028, -0.5657, -0.9059, -1.6779, -1.1854, -1.3101, 2.1752, -1.3314, -2.1320, -1.8965, -1.0579, -1.5963, -1.8371, -1.4072, -0.4682, -1.0789, -1.6456, -1.9265, -1.8287}, {-0.9615, -0.2352, -0.0236, -0.7636, -1.8717, 0.1463, -0.4301, -1.3314, 3.0623, -1.6060, -1.4216, -0.5874, -1.0989, -0.8580, -1.1646, -0.6375, -0.8996, -1.1765, 0.2721, -1.6123}, {-0.9110, -1.5465, -1.6237, -1.9293, -0.7132, -1.4462, -1.6252, -2.1320, -1.6060, 1.9013, 0.3702, -1.4196, 0.2886, -0.4014, -1.5369, -1.2341, -0.5967, -1.4553, -0.8840, 0.8639}, {-0.9206, -1.3033, -1.6596, -1.9446, -1.0507, -1.0781, -1.6681, -1.8965, -1.4216, 0.3702, 1.7587, -1.3084, 0.6230, -0.0712, -1.5027, -1.2721, -0.8797, -1.2355, -0.9019, 0.0247}, {-0.5365, 0.7261, -0.2492, -0.6180, -1.7530, 0.3491, -0.0703, -1.0579, -0.5874, -1.4196, -1.3084, 2.2003, -0.8207, -1.4371, -0.7458, -0.4437, -0.5949, -1.8992, -1.2190, -1.2634}, {-0.7933, -0.8189, -1.2360, -1.7503, -1.0309, -0.3591, -1.2653, -1.5963, -1.0989, 0.2886, 0.6230, -0.8207, 2.6912, -0.2842, -1.2262, -1.0180, -0.5660, -0.9186, -1.0478, 0.0367}, {-1.2362, -1.4928, -1.6475, -1.7793, -0.9735, -1.4130, -1.8727, -1.8371, -0.8580, -0.4014, -0.0712, -1.4371, -0.2842, 2.4658, -1.7221, -1.2118, -1.1136, -0.0536, 0.9748, -0.7072}, {-0.4993, -1.0776, -1.2644, -1.1014, -1.7634, -0.8346, -0.8909, -1.4072, -1.1646, -1.5369, -1.5027, -0.7458, -1.2262, -1.7221, 2.8825, -0.6663, -0.9023, -1.9575, -1.7124, -1.3558}, { 0.3219, -0.6138, -0.0458, -0.4982, -0.6807, -0.4026, -0.4118, -0.4682, -0.6375, -1.2341, -1.2721, -0.4437, -1.0180, -1.2118, -0.6663, 1.9737, 0.4179, -1.5468, -1.1084, -0.9219}, {-0.1797, -0.8019, -0.2297, -0.8180, -0.6819, -0.5870, -0.6951, -1.0789, -0.8996, -0.5967, -0.8797, -0.5949, -0.5660, -1.1136, -0.9023, 0.4179, 2.1455, -1.6392, -1.0983, -0.2949}, {-1.4372, -1.5301, -1.9115, -2.3666, -1.6470, -1.1271, -1.7871, -1.6456, -1.1765, -1.4553, -1.2355, -1.8992, -0.9186, -0.0536, -1.9575, -1.5468, -1.6392, 3.8223, 0.4812, -1.2471}, {-1.2231, -1.1691, -1.1693, -1.6324, -1.3191, -0.9699, -1.5278, -1.9265, 0.2721, -0.8840, -0.9019, -1.2190, -1.0478, 0.9748, -1.7124, -1.1084, -1.0983, 0.4812, 2.7502, -1.0988}, {-0.3471, -1.4058, -1.5100, -1.7957, -0.6409, -1.2021, -1.2046, -1.8287, -1.6123, 0.8639, 0.0247, -1.2634, 0.0367, -0.7072, -1.3558, -0.9219, -0.2949, -1.2471, -1.0988, 1.8316}, }; theseus_src/lodmats.h000644 000765 000765 00000002723 12153671503 016340 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef LODMATS_SEEN #define LODMATS_SEEN extern const char aa1[]; extern const char aa3[]; extern const char aan1[]; extern const char aan3[]; extern const char ss1[]; extern const double aafreq_blosum50[20]; extern const double s_dssp8[8][8]; extern const double s_simple[20][20]; extern const double s_simpler[20][20]; extern const double s_hsdm[20][20]; extern const double s_blosum30[20][20]; extern const double s_blosum35[20][20]; extern const double s_blosum40[20][20]; extern const double s_blosum50[20][20]; extern const double s_blosum62[20][20]; extern const double s_blosum100[20][20]; #endif theseus_src/._make.inc000644 000765 000765 00000000253 12153671503 016345 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/make.inc000644 000765 000765 00000010522 12153671503 016130 0ustar00theobaltheobal000000 000000 # # The archiver and the flag(s) to use when building archive (library) # If you system has no ranlib, set RANLIB = echo. # #ARCH = libtool #ARCHFLAGS = -o ARCH = ar ARCHFLAGS = -rvs RANLIB = ranlib #MACOSX_DEPLOYMENT_TARGET=10.4 #export MACOSX_DEPLOYMENT_TARGET # LOCALLIBDIR = /usr/local/lib # LIBS = -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils -ltheseus # SYSLIBS = -lpthread -lgsl -lgslcblas -lm -lc # LIBDIR = -L./lib # INSTALLDIR = /usr/local/bin # #OPT = -O0 -ggdb # OPT = -O3 -ffast-math -fstrict-aliasing -funroll-loops -fomit-frame-pointer # WARN = -Werror -Wno-error=unused-result -Wall -pedantic -std=c99 # CFLAGS += $(WARN) #-force_cpusubtype_ALL -mmacosx-version-min=10.4 -arch x86_64 -arch i386 #-DNDEBUG # # CPPFLAGS are ignored by the rest of the build system but necessary for hardening flags. # CFLAGS += $(CPPFLAGS) # # Filter out -O2 which overwrites the default -O3 because OPT is used before CFLAGS # CFLAGS := $(filter-out -O2,$(CFLAGS)) # CC = gcc #Mac OSX # LOCALLIBDIR = /usr/local/lib # LIBS = -lgsl -lgslcblas -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils -ltheseus # SYSLIBS = -lpthread -lgsl -lgslcblas -lm -lc # LIBDIR = -L./lib # INSTALLDIR = /usr/local/bin # #OPT = -O0 -ggdb # OPT = -O3 -ffast-math -fstrict-aliasing -funroll-loops -fomit-frame-pointer # WARN = -Wall -pedantic -std=c99 # for APPLE MACOSX # CFLAGS += $(WARN) # # CPPFLAGS are ignored by the rest of the build system but necessary for hardening flags # CFLAGS += $(CPPFLAGS) # # Filter out -O2 which overwrites the default -O3 because OPT is used before CFLAGS # CFLAGS := $(filter-out -O2,$(CFLAGS)) # CC = gcc # Mac OSX Universal # LOCALLIBDIR = /usr/local/lib LIBS = -lgsl -lgslcblas -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils -ltheseus #SYSLIBS = -framework CoreServices SYSLIBS = -lpthread -lgsl -lgslcblas -lm -lc LIBDIR = -L./lib #LAPACKLIB = -framework vecLib INSTALLDIR = /usr/local/bin #OPT = -O0 -ggdb OPT = -O3 -ffast-math -fstrict-aliasing -funroll-loops -fomit-frame-pointer #WARN = -Werror -Wno-error=unused-result -Wall -pedantic -std=c99 WARN = -Werror -Wall -pedantic -std=c99 # for APPLE MACOSX CFLAGS += $(WARN) -force_cpusubtype_ALL -mmacosx-version-min=10.4 -arch x86_64 -arch i386 #-DNDEBUG #CFLAGS += $(WARN) # CPPFLAGS are ignored by the rest of the build system but necessary for hardening flags CFLAGS += $(CPPFLAGS) # Filter out -O2 which overwrites the default -O3 because OPT is used before CFLAGS CFLAGS := $(filter-out -O2,$(CFLAGS)) CC = /usr/bin/gcc # Ubuntu LINUX Dual processor Core2 x86_32, gulon (2010-09-07) # # LOCALLIBDIR = /usr/local/lib/ # SYSLIBS = -lpthread -lgsl -lgslcblas -lm -lc # #SYSLIBS = -static -Wl,--whole-archive -lpthread -Wl,--no-whole-archive -lgsl -lgslcblas -lm -lc # # --whole-archive is needed for pthread lib, due to static linking -- screwed but true # # see http://gcc.gnu.org/bugzilla/show_bug.cgi?id=44927 # LIBS = -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils -ltheseus # LIBDIR = -L./lib/ -L/usr/lib/ # INCDIR = -I/usr/local/include/ # INSTALLDIR = /usr/local/bin # OPT = -O3 -ffast-math -fstrict-aliasing -funroll-loops -fomit-frame-pointer # #OPT = -O0 -ggdb # WARN = -Wall -pedantic -std=c99 -Wno-unused-result # CFLAGS = $(WARN) -pthread # CC = gcc # LINUX CentOS 5 after "yum install blas-devel lapack-devel atlas-devel gsl-devel" and dependencies # # LOCALLIBDIR = /usr/local/lib # SYSLIBS = -lm -lc -lgsl -lgslcblas # LIBS = -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils # LIBDIR = -L./lib # BLASLIB = -lblas # LAPACKLIB = -llapack # INSTALLDIR = /usr/local/bin # OPT = -O3 -funroll-loops -ffast-math # WARN = -Wall -pedantic -std=c99 # CFLAGS = $(WARN) -pthread # CC = gcc # BROKEN # Win32 using mingw -- requires win32 pthread library # SYSLIBS = -static -lpthreadGC2 -lg2c -lm # LIBS = -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils # LIBDIR = -L./lib # BLASLIB = -lblas # LAPACKLIB = -llapack # INSTALLDIR = /usr/local/bin # OPT = -O3 -ffast-math -fstrict-aliasing -funroll-loops # WARN = -Wall -pedantic -std=c99 # CFLAGS = $(WARN) -DNDEBUG # CC = /usr/local/cross-tools/i386-mingw32msvc/bin/cc # IRIX new 32-bit binary -- this probably needs some work to get it to compile # SYSLIBS = -lm # LIBS = -ldistfit -lmsa -ldssplite -ldltmath -lDLTutils # LIBDIR = -L/usr/lib32/ -L./lib # INSTALLDIR = /home/wuttke/bin/ # OPT = -Ofast -n32 -mips4 # WARN = #-ansi #-fullwarn -woff 1209 # CFLAGS = $(WARN) # CC = cc theseus_src/Makefile000644 000765 000765 00000010073 12153671503 016161 0ustar00theobaltheobal000000 000000 # Do not modify this file # modify make.inc instead for platform specific compilation include make.inc OBJECTS = CovMat.o DistMat.o Embed.o Error.o FragCds.o FragDist.o HierarchVars.o \ lodmats.o MultiPose.o MultiPose2MSA.o MultiPoseMix.o \ PCAstats.o pdbIO.o pdbMalloc.o pdbStats.o pdbUtils.o QuarticHornFrag.o \ RandCds.o pdbSSM.o \ ProcGSLSVD.o ProcGSLSVDOcc.o ProcJacobiSVD.o \ GibbsMet.o \ qcprot.o \ termcol.o theseuslib.o all: libs progs libs: ldistfit lDLTutils lmsa ldltmath ldssplite ltheseus progs: theseus ldistfit: ( cd libdistfit; $(MAKE) && cp libdistfit.a ../lib ) lDLTutils: ( cd libDLTutils; $(MAKE) && cp libDLTutils.a ../lib ) lmsa: ( cd libmsa; $(MAKE) && cp libmsa.a ../lib ) ldltmath: ( cd libdltmath; $(MAKE) && cp libdltmath.a ../lib ) ldssplite: ( cd libdssplite; $(MAKE) && cp libdssplite.a ../lib ) distfitexe: $(CC) $(OPT) $(CFLAGS) -c distfit.c $(CC) $(OPT) $(CFLAGS) $(LDFLAGS) $(LIBDIR) $(LAPACKLIBDIR) $(BLASLIBDIR) distfit.o $(LIBS) $(LAPACKLIB) $(BLASLIB) $(SYSLIBS) -o distfit # THESEUS-specific files theseus: theseus.o $(OBJECTS) $(CC) $(OPT) $(CFLAGS) $(LDFLAGS) $(LIBDIR) $(LAPACKLIBDIR) $(BLASLIBDIR) theseus.o $(OBJECTS) $(LIBS) $(LAPACKLIB) $(BLASLIB) $(SYSLIBS) -o theseus CovMat.o: CovMat.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c CovMat.c DistMat.o: DistMat.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c DistMat.c Error.o: Error.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Error.c FragCds.o: FragCds.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c FragCds.c FragDist.o: FragDist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c FragDist.c HierarchVars.o: HierarchVars.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c HierarchVars.c lodmats.o: lodmats.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c lodmats.c Embed.o: Embed.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Embed.c MultiPose.o: MultiPose.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c MultiPose.c MultiPose2MSA.o: MultiPose2MSA.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c MultiPose2MSA.c MultiPoseMix.o: MultiPoseMix.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c MultiPoseMix.c PCAstats.o: PCAstats.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c PCAstats.c pdbIO.o: pdbIO.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c pdbIO.c pdbMalloc.o: pdbMalloc.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c pdbMalloc.c pdbStats.o: pdbStats.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c pdbStats.c pdbSSM.o: pdbSSM.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c pdbSSM.c pdbUtils.o: pdbUtils.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c pdbUtils.c QuarticHornFrag.o: QuarticHornFrag.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c QuarticHornFrag.c RandCds.o: RandCds.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c RandCds.c GibbsMet.o: GibbsMet.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c GibbsMet.c # Superposition algorithms Kabsch.o: Kabsch.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Kabsch.c # Kearsley.o: Kearsley.c # $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Kearsley.c # # Horn.o: Horn.c # $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Horn.c ProcJacobiSVD.o: ProcJacobiSVD.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c ProcJacobiSVD.c # # ProcJacobiSVDOcc.o: ProcJacobiSVDOcc.c # $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c ProcJacobiSVDOcc.c ProcGSLSVD.o: ProcGSLSVD.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c ProcGSLSVD.c ProcGSLSVDOcc.o: ProcGSLSVDOcc.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c ProcGSLSVDOcc.c termcol.o: termcol.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c termcol.c qcprot.o: qcprot.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c qcprot.c theseus.o: theseus.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c theseus.c theseuslib.o: theseuslib.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c theseuslib.c ltheseus: $(OBJECTS) $(ARCH) $(ARCHFLAGS) libtheseus.a $(OBJECTS) mv libtheseus.a lib/libtheseus.a $(RANLIB) lib/libtheseus.a install: chmod +x theseus theseus_align cp theseus theseus_align $(INSTALLDIR) installlibs: cp lib/*.a ${LOCALLIBDIR} clean: find . -name '*.[oa]' -exec rm -f {} \; rm -f theseus &> /dev/null theseus_src/._monte_carlo_marginal.c000644 000765 000765 00000000253 12153671503 021255 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/monte_carlo_marginal.c000644 000765 000765 00000276660 12153671503 021061 0ustar00theobaltheobal000000 000000 /* monte_carlo_marginal Copyright (C) 2013 Douglas L. Theobald This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . -/_|:|_|_\- */ /****************************************************************************** * * File: monte_carlo_marginal.c * * Function: * * Author(s): Douglas L. Theobald * * Copyright: Copyright (c) 2013 Douglas L. Theobald * All Rights Reserved. * * Source: Started anew. * * Notes: * * Change History: * 2011_04_15_nnn Started source * *****************************************************************************/ // gcc -O3 -ffast-math -Wall -std=c99 -pedantic -mtune=native -o monte_carlo_marginal -lgsl -lgslcblas -lpthread -lm monte_carlo_marginal.c; sudo cp monte_carlo_marginal /usr/local/bin/ #include #include #include #include #ifdef __linux__ #include #endif #include #include #include #include #include #include #include #include #include //#include #include #include #include #include #include #define VERSION "0.6" #define LN2PI (M_LN2 + M_LNPI) double burnin = 0.0; int iters = 1000000; double lambda_0 = 1.0; unsigned long int seed = 0; int expo_model = 0; int gauss_model = 0; int write_files = 0; int thrdnum = 1; int parallel = 0; int entropy_calc = 0; int dim = 1; /* number of params */ int hdim = 1; /* # hierarchical params */ int ndata = 100; int nd; /* data globals */ double **data = NULL; /* data */ double *y = NULL; /* data averages */ double *x2 = NULL; double yt, yt2, x2t; /* parameter globals */ double *pave = NULL; /* parameter averages */ double *h = NULL; /* hyperparameter */ double *lnpost = NULL; double *lnlike = NULL; double *lnprior = NULL; double *lnscore = NULL; double **x = NULL; /* posterior sample */ double **cov = NULL; typedef struct { gsl_rng *r2; double lambda_0; double avelike; double amlik; double dic; double bicm_20; double bicm_dlt; double marg_lnnorm; double varlnlike; double avelnprior; double avelnlike; double avelnpost; double avelnscore; double varlnpost; double avelnprlk2; double avelnprlk; double explnlike; double pi_explnlike; double pi_expexplnlike; double pi_explnlike2; double explnprior; double explnpost; double pi_explnpost; double entlnpost; double Nentropy; double lapmet; double edge_entropy; double expmet; double hme; double DIC; double marglik; double maxpost; double maxprior; double maxlike; double lndet; double lnfish; double pi_avelnlike; double pi_avelnpost; double pi_avenoprior; double pi_varlnpost; double pi_entlnpost; double pi_dic; double **cov; double *pave; double **x; int dim, iters, ndata, hdim; } MonteCarloDat; void Version(void) { printf("\n MONTE_CARLO_MARGINAL version %s compiled on %s %s\n by user %s with machine \"%s\" \n", VERSION, __DATE__, __TIME__, getenv("USER"), getenv("HOST")); printf(" Compiled with GSL version %s\n\n", GSL_VERSION); fflush(NULL); } void MonteCarloDatInit(MonteCarloDat *mcdat) { mcdat->r2 = NULL; mcdat->lambda_0 = INFINITY; mcdat->avelike = INFINITY; mcdat->amlik = INFINITY; mcdat->dic = INFINITY; mcdat->bicm_20 = INFINITY; mcdat->bicm_dlt = INFINITY; mcdat->marg_lnnorm = INFINITY; mcdat->varlnlike = INFINITY; mcdat->avelnprior = INFINITY; mcdat->avelnlike = INFINITY; mcdat->avelnpost = INFINITY; mcdat->avelnscore = INFINITY; mcdat->varlnpost = INFINITY; mcdat->avelnprlk2 = INFINITY; mcdat->avelnprlk = INFINITY; mcdat->explnlike = INFINITY; mcdat->pi_explnlike = INFINITY; mcdat->pi_expexplnlike = INFINITY; mcdat->pi_explnlike2 = INFINITY; mcdat->explnprior = INFINITY; mcdat->explnpost = INFINITY; mcdat->pi_explnpost = INFINITY; mcdat->entlnpost = INFINITY; mcdat->Nentropy = INFINITY; mcdat->lapmet = INFINITY; mcdat->edge_entropy = INFINITY; mcdat->expmet = INFINITY; mcdat->hme = INFINITY; mcdat->DIC = INFINITY; mcdat->marglik = INFINITY; mcdat->maxpost = INFINITY; mcdat->maxprior = INFINITY; mcdat->maxlike = INFINITY; mcdat->lndet = INFINITY; mcdat->lnfish = INFINITY; mcdat->pi_avelnlike = INFINITY; mcdat->pi_avelnpost = INFINITY; mcdat->pi_avenoprior = INFINITY; mcdat->pi_varlnpost = INFINITY; mcdat->pi_entlnpost = INFINITY; mcdat->pi_dic = INFINITY; mcdat->cov = NULL; mcdat->pave = NULL; mcdat->x = NULL; mcdat->dim = mcdat->iters = mcdat->ndata = mcdat->hdim = 0; } void Usage(void); void VecPrint(double *vec, const int size) { int i; for (i = 0; i < size; ++i) printf(" %4d [ % 14.8e ]\n", i, vec[i]); printf("\n"); fflush(NULL); } void MatPrintLowerDiag(double **matrix, const int size) { int i, j; printf("\n\n"); for (i = 0; i < size; ++i) { printf("%-2d: [", i); for (j = 0; j <= i; ++j) printf(" % 14.6f", matrix[i][j]); printf(" ]\n"); } printf(" "); for (i = 0; i < size; ++i) printf(" % 14d", i); printf("\n"); fflush(NULL); } void MatPrint(double **matrix, const int size) { int i, j; printf("\n\n"); for (i = 0; i < size; ++i) { printf("%-2d: [", i); for (j = 0; j < size; ++j) printf(" % 14.6f", matrix[i][j]); printf(" ]\n"); } printf(" "); for (i = 0; i < size; ++i) printf(" % 14d", i); printf("\n"); fflush(NULL); } void MatDestroy(double ***matrix_ptr) { double **matrix = *matrix_ptr; if (matrix != NULL) { if (matrix[0] != NULL) { free(matrix[0]); matrix[0] = NULL; } free(matrix); *matrix_ptr = NULL; } } double **MatAlloc(const int rows, const int cols) { int i; double **matrix = NULL; double *matspace = NULL; matspace = (double *) calloc((rows * cols), sizeof(double)); if (matspace == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate matrix space in MatAlloc(): (%d x %d)\n", rows, cols); exit(EXIT_FAILURE); } /* allocate room for the pointers to the rows */ matrix = (double **) malloc(rows * sizeof(double *)); if (matrix == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate room for row pointers in MatAlloc(): (%d)\n", rows); exit(EXIT_FAILURE); } /* now 'point' the pointers */ for (i = 0; i < rows; i++) matrix[i] = matspace + (i * cols); return(matrix); } /* Calculate eigenvalues of a square, symmetric, real matrix, using GSL. Eigenvalues are returned in descending order, largest first. Pointer *eval must be allocated. Input matrix **cov is NOT perturbed. */ void EigenvalsGSL(double **cov, const int dim, double *eval) { double *cov_cpy = NULL; cov_cpy = malloc(dim * dim * sizeof(double)); for (int i = 0; i < dim; ++i) memcpy((cov_cpy + i*dim), cov[i], dim * sizeof(double)); gsl_matrix_view m = gsl_matrix_view_array(cov_cpy, dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symm_workspace *w = gsl_eigen_symm_alloc(dim); gsl_eigen_symm(&m.matrix, &evalv.vector, w); gsl_eigen_symm_free(w); free(cov_cpy); } /* This one destroys half of the input matrix **cov */ void EigenvalsGSLDest(double **cov, const int dim, double *eval) { gsl_matrix_view m = gsl_matrix_view_array(cov[0], dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symm_workspace *w = gsl_eigen_symm_alloc(dim); gsl_eigen_symm(&m.matrix, &evalv.vector, w); gsl_eigen_symm_free(w); } void CholeskyGSLDest(double **mat, const int dim) { gsl_matrix_view m = gsl_matrix_view_array(mat[0], dim, dim); gsl_linalg_cholesky_decomp(&m.matrix); } static void RandFillVec(double *vec, int len, int randmeth, const gsl_rng *r2) { int j; for (j = 0; j < len; ++j) { switch (randmeth) { case 1: case 'n': /* normal */ //vec[j] = normal_dev(0.0, 1.0); vec[j] = gsl_ran_gaussian(r2, 1.0); /* printf("\n%f", vec[j]); */ break; case 2: case 'l': /* logistic */ vec[j] = gsl_ran_logistic(r2, 1.0); break; case 3: case 'L': /* Laplacian */ vec[j] = gsl_ran_laplace(r2, 1.0); break; case 4: case 'C': /* Cauchy */ vec[j] = gsl_ran_cauchy(r2, 1.0); break; case 5: case 'g': /* gamma */ vec[j] = gsl_ran_gamma(r2, 1.0, 1.0); break; case 12: case 'e': /* exponential */ vec[j] = gsl_ran_exponential(r2, 1.0); break; default: printf("\n ERROR888: Bad random param -R '%c' \n", (char) randmeth); Usage(); exit(EXIT_FAILURE); } } } double RandScale(double variance, int randmeth, double b) { double scale; switch(randmeth) { case 1: case 'n': /* normal */ scale = sqrt(variance); break; case 2: case 'l': /* logistic */ scale = sqrt(3.0 * variance) / M_PI; break; case 3: case 'L': /* Laplacian */ scale = sqrt(variance / 2.0); break; case 4: case 'C': /* Cauchy */ scale = 1; break; case 5: case 'g': /* gamma */ scale = sqrt(variance / b); break; case 12: case 'e': /* exponential */ scale = sqrt(variance); break; default: scale = sqrt(variance); } return(scale); } void RandVec(double **vec, const int len, const int iters, const gsl_rng *r2) { int i, j, k; double **covmat = MatAlloc(len, len); double **cormat = MatAlloc(len, len); double **tmpmat = MatAlloc(len, len); double *diag = malloc(len * sizeof(double)); double *eval = malloc(len * sizeof(double)); double **tmpvec = MatAlloc(len, iters); double lndet; for (i = 0; i < len; ++i) for (j = 0; j < i; ++j) tmpmat[i][j] = gsl_ran_flat(r2, -1.0, 1.0); for (i = 0; i < len; ++i) tmpmat[i][i] = gsl_ran_flat(r2, 0.0, 1.0); MatPrintLowerDiag(tmpmat, len); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) for (k = 0; k < len; ++k) cormat[i][k] += tmpmat[i][j] * tmpmat[k][j]; printf("\n\"correlation matrix\":"); MatPrintLowerDiag(cormat, len); // PrintCovMatGnuPlot((const double **) covmat, len, mystrcat(cdsA->algo->rootname, "_cor.mat")); for (i = 0; i < len; ++i) diag[i] = gsl_ran_gamma(r2, 2.0, 10.0); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) covmat[i][j] = cormat[i][j] * sqrt(diag[i] * diag[j]); for (i = 0; i < len; ++i) covmat[i][i] += 1.0; printf("\ncovariance matrix:"); MatPrintLowerDiag(covmat, len); for (i = 0; i < len; ++i) diag[i] = covmat[i][i]; printf("\nvariances:\n"); for (i = 0; i < len; ++i) printf("%-3d %f\n", i, diag[i]); for (i = 0; i < len; ++i) for (j = 0; j < len; ++j) cormat[i][j] = covmat[i][j] / sqrt(diag[i] * diag[j]); printf("\ntrue correlation matrix:"); MatPrintLowerDiag(cormat, len); EigenvalsGSL(covmat, len, eval); printf("\neigenvalues:\n"); for (i = 0; i < len; ++i) printf("%-3d %f\n", i, eval[i]); lndet = 0.0; for(i = 0; i < len; ++i) lndet += log(eval[i]); printf("logdet: %f\n", lndet); double entropy = 0.5 * len * log(2.0 * M_PI * M_E) + 0.5 * lndet; printf("\nentropy: %14.3f", entropy); CholeskyGSLDest(covmat, len); printf("\nCholesky lower diagonal matrix:"); MatPrintLowerDiag(covmat, len); fflush(NULL); for (i = 0; i < len; ++i) RandFillVec(tmpvec[i], iters, 1, r2); for (i = 0; i < iters; ++i) for (j = 0; j < len; ++j) for (k = 0; k <= j; ++k) /* because covmat is lower diagonal, uppper should be all zeros */ vec[j][i] += covmat[j][k] * tmpvec[k][i]; // for (i = 0; i < iters; ++i) // { // printf("UNIFORM %4d", i); // for (j = 0; j < len; ++j) // printf(" %14.10f", erf(vec[j][i]/sqrt(2.0))); // printf("\n"); // } // fflush(NULL); MatDestroy(&tmpvec); MatDestroy(&tmpmat); MatDestroy(&covmat); MatDestroy(&cormat); free(diag); free(eval); } /* Calculate harmonic mean estimator, which should never be used, but we determine it for fun and to see how bad it actually is. As boni, we get the log arithmetic mean likelihood and log geometric mean likelihood. */ double CalcHarmonicMean(MonteCarloDat *mcdat, const double *ll, const int len) { double blik, mlik, hmlik, amlik, diff, ediff, liksi, harm_mean, var, tmp; int i; /* first center the log-likelihoods, as the likelihoods are probably too small to represent. */ blik = 0.0; for (i = 0; i < len; ++i) blik += ll[i]; blik /= len; mlik = hmlik = amlik = 0.0; for (i = 0; i < len; ++i) { liksi = ll[i]; diff = liksi - blik; ediff = exp(diff); if (isfinite(ediff)) { mlik += ediff; hmlik += 1.0 / ediff; } amlik += liksi; } amlik /= len; var = 0.0; for (i = 0; i < len; ++i) { tmp = ll[i] - amlik; var += tmp*tmp; } var /= len; harm_mean = blik - log(hmlik) + log(len); mcdat->avelike = log(mlik / len) + blik; mcdat->amlik = amlik; mcdat->hme = harm_mean; mcdat->dic = amlik - var; mcdat->marg_lnnorm = amlik - 0.5 * var; mcdat->bicm_20 = amlik - var * (log(ndata) - 1.0); mcdat->bicm_dlt = amlik - var * log(ndata) + var * (ndata-1.0)/ndata; mcdat->varlnlike = var; return(harm_mean); } double average(const double *data, const int dim) { double m = 0.0; int i = dim; while(i-- > 0) m += *data++; return(m / (double) dim); } double variance(const double *data, const int dim, const double mean) { double v = 0.0, tmpv; int i = dim; while(i-- > 0) { tmpv = *data++ - mean; v += (tmpv * tmpv); } return(v / dim); } /* Calculate the bias in the entropy estimate due to deviation from Normality. Based on on Edgeworth expansion of a PDF in terms of its cumulants (moments). The bias term is substracted from the usual multivariate Gaussian entropy: 0.5 * d * log(2.0 * M_PI * M_E) + 0.5 * lndet where lndet is the log of the determinant of the d*d covariance matrix. Multivariate third order corrections (using the skewness) come from Van Hulle 2005: See: Marc M. Van Hulle (2005) "Multivariate Edgeworth-based entropy estimation." 2005 IEEE Workshop on Machine Learning for Signal Processing, Conference Proceedings 28-28 Sept. 2005 pp 311 - 316 or Marc M. Van Hulle (2005) "Edgeworth Approximation of Multivariate Differential Entropy" Neural Computation 17, 1903–1910 See equation 2.2. The fourth order corrections (kurtosis terms) are univariate only; they don't account for cross-kurtosis between dimensions. Fourth order corrections are from Comon 1994: Comon, P. (1994) "Independent component analysis, a new concept?" Signal processing 36, 287–314. Amari 1996 also has similar 4th order corrections, but they seem to be wrong: Amari, S.-I., Cichocki, A. and Yang, H. H. (1996) "A new learning algorithm for blind signal separation." Advances in neural information processing systems 8 Eds. D. Touretzky, M. Mozer, and M. Hasselmo. MIT Press, Cambridge. 757–763 (1996). */ double CalcEdgeworthVanHulleEntropy(double **vec, int dim, int len) { int i, j, k, m; double *ave = NULL; double *std = NULL; double *eval = NULL; double **dif = MatAlloc(dim,len); double term1, term2, term3; double term4, term5, term6; double t3, t4; double kappa_iii, kappa_iij, kappa_ijk; double kappa_iiii; double entropy, bias, lnscale, lndet, sum, var; double **cor = MatAlloc(dim,dim); double **cov = MatAlloc(dim,dim); double invlen = 1.0/(len-1); ave = malloc(dim * sizeof(double)); std = malloc(dim * sizeof(double)); eval = malloc(dim * sizeof(double)); printf("\nCalculating Edgeworth entropy approximation ...\n"); fflush(NULL); /* First, normalize data vector to 0 mean, unit 1 variance */ for (i = 0; i < dim; ++i) ave[i] = average(vec[i], len); //VecPrint(ave, dim); for (i = 0; i < dim; ++i) for (j = 0; j < len; ++j) dif[i][j] = vec[i][j] - ave[i]; for (i = 0; i < dim; ++i) { var = 0.0; for (j = 0; j < len; ++j) var += dif[i][j] * dif[i][j]; std[i] = sqrt(var * invlen); } //VecPrint(std, dim); /* Save the determinant of the scale transformation */ lnscale = 0.0; for (i = 0; i < dim; ++i) lnscale += log(std[i]); /* rescale centered data */ for (i = 0; i < dim; ++i) std[i] = 1.0 / std[i]; for (i = 0; i < dim; ++i) for (j = 0; j < len; ++j) dif[i][j] *= std[i]; /* Calculate the covariance matrix of transformed data (= correlation matrix) */ for (i = 0; i < dim; ++i) { for (j = 0; j <= i; ++j) { sum = 0.0; for (k = 0; k < len; ++k) sum += dif[i][k] * dif[j][k]; cor[i][j] = cor[j][i] = sum * invlen; } } // printf ("\n\nEdgeworth correlation matrix:"); // MatPrintLowerDiag(cor, dim); // // for (i = 0; i < dim; ++i) // for (j = 0; j < dim; ++j) // cov[i][j] = cor[i][j] / (std[i] * std[j]); // // printf ("\n\nEdgeworth covariance matrix:"); // MatPrintLowerDiag(cov, dim); EigenvalsGSL(cor, dim, eval); VecPrint(eval, dim); lndet = 0.0; for (i = 0; i < dim; i++) { if (isgreater(eval[i], DBL_EPSILON)) { lndet += log(eval[i]); } else { printf("\n WARNING: excluding eigenvalue %d from determinant calculation", i); printf("\n WARNING: eigenvalue[%d] = %g < %g", i, eval[i], FLT_EPSILON); } } term1 = 0.0; term4 = 0.0; term5 = 0.0; term6 = 0.0; for (i = 0; i < dim; ++i) { kappa_iii = 0.0; kappa_iiii = 0.0; for (j = 0; j < len; ++j) { t3 = dif[i][j] * dif[i][j] * dif[i][j]; kappa_iii += t3; /* skewness */ kappa_iiii += t3 * dif[i][j]; /* kurtosis */ } kappa_iii *= invlen; kappa_iiii *= invlen; kappa_iiii -= 3.0; t3 = kappa_iii * kappa_iii; t4 = kappa_iiii * kappa_iiii; term1 += t3; term4 += t4; term5 += t3*t3; term6 += t3 * kappa_iiii; } term2 = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) { if (i != j) { kappa_iij = 0.0; for (k = 0; k < len; ++k) kappa_iij += dif[i][k] * dif[i][k] * dif[j][k]; kappa_iij *= invlen; term2 += kappa_iij * kappa_iij; } } } term3 = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < i; ++j) { for (k = 0; k < j; ++k) { kappa_ijk = 0.0; for (m = 0; m < len; ++m) kappa_ijk += dif[i][m] * dif[j][m] * dif[k][m]; kappa_ijk *= invlen; term3 += kappa_ijk * kappa_ijk; } } } /* There are d \kappa_{i,i,i} terms, 2 {d \choose 2} \kappa_{i,i,j} terms, and {d \choose 3} \kappa_{i,j,k} terms. gsl_sf_choose (unsigned int n, unsigned int m) */ /* The following is based on Comon, P. (1994) Signal processing 36, 287–314. See eqn 3.4 (Theorem 14). The similar equations (7 & 8) in Amari, Cichocki, and Yang (1996) seem to be wrong. */ bias = (term1 + 3.0 * term2 + term3 / 6.0) / 12.0 + term4/48.0 + 7.0*term5/48.0 - term6/8.0; printf("\nEdgeworth term1: %g", term1/ 12.0); printf("\nEdgeworth term2: %g", 3.0*term2/ 12.0); printf("\nEdgeworth term3: %g", term3/(6.0*12.0)); printf("\nEdgeworth term4: %g", +term4/48.0); printf("\nEdgeworth term5: %g", +7.0*term5/48.0); printf("\nEdgeworth term6: %g\n", - term6/8.0); printf("\n%-25s% 16.4f", "ln(det):", lndet); entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; printf("\n%-25s% 16.4f", "white entropy:", entropy); printf("\n%-25s% 16.4f", "bias:", bias); printf("\n%-25s% 16.4f", "ln(scale):", lnscale); printf("\n%-25s% 16.4f", "Naive N-entropy:", entropy + lnscale); //entropy = entropy - bias + lnscale; printf("\n%-25s% 16.4f", "Edgeworth entropy (3O):", entropy - term1/12.0 + lnscale); printf("\n%-25s% 16.4f", "Edgeworth entropy (4O):", entropy - bias + lnscale); printf("\n\n"); entropy = entropy - bias + lnscale; // /* From eqns (7 & 8) in Amari, Cichocki, and Yang (1996). // Seems to be wrong. */ // term1 = 0.0; // term4 = 0.0; // term5 = 0.0; // term6 = 0.0; // for (i = 0; i < dim; ++i) // { // kappa_iii = 0.0; // kappa_iiii = 0.0; // for (j = 0; j < len; ++j) // { // t3 = dif[i][j] * dif[i][j] * dif[i][j]; // kappa_iii += t3; /* skewness */ // kappa_iiii += t3 * dif[i][j]; /* kurtosis */ // } // // kappa_iii *= invlen; // kappa_iiii *= invlen; // kappa_iiii -= 3.0; // // t3 = kappa_iii * kappa_iii; // t4 = kappa_iiii * kappa_iiii; // term1 += t3; // term4 += t4; // term5 += t4 * kappa_iiii; // k_4^3; // term6 += t3 * kappa_iiii; // k_3^2 k_4 // } // // bias = (term1 + 3.0 * term2 + term3 / 6.0) / 12.0 + term4/48.0 - term5/16.0 - 5.0*term6/8.0; // // printf("\nEdgeworth term1: %g", term1/ 12.0); // printf("\nEdgeworth term2: %g", 3.0*term2/ 12.0); // printf("\nEdgeworth term3: %g", term3/(6.0*12.0)); // printf("\nEdgeworth term4: %g", +term4/48.0); // printf("\nEdgeworth term5: %g", -term5/16.0); // printf("\nEdgeworth term6: %g\n", - 5.0*term6/8.0); // // printf("\nln(det): %14.3f", lndet); // // entropy = 0.5 * dim * log(2.0 * M_PI * M_E) + 0.5 * lndet; // // printf("\nwhite entropy: %14.3f", entropy); // printf("\nbias: %14.3f", bias); // printf("\nln(scale): %14.3f", lnscale); // // printf("\nNaive N-entropy: %14.3f", entropy + lnscale); // // //entropy = entropy - bias + lnscale; // // printf("\nEdgeworth entropy: %14.3f", entropy - term1/12.0 + lnscale); // printf("\nEdgeworth entropy: %14.3f", entropy - bias + lnscale); // printf("\n\n"); MatDestroy(&dif); MatDestroy(&cor); MatDestroy(&cov); free(eval); free(std); free(ave); return(entropy); } void CalcPAve(double *pave, const double **p, const int dim, const int iters) { int i, j; for (i = 0; i < dim; ++i) pave[i] = 0.0; for (i = 0; i < iters; ++i) for (j = 0; j < dim; ++j) pave[j] += p[j][i]; for (i = 0; i < dim; ++i) pave[i] /= iters; } void CalcPCov(double **cov, const double *pave, const double **p, const int dim, const int iters) { int i, j, k; double tmpi, tmpj, sum; double inviters = 1.0/(iters-1.0); //printf("\n%4d %g", iters, inviters); for (i = 0; i < dim; ++i) { for (j = 0; j <= i; ++j) { sum = 0.0; for (k = 0; k < iters; ++k) { tmpi = p[i][k] - pave[i]; tmpj = p[j][k] - pave[j]; sum += tmpi * tmpj; //printf("\n%4d %4d %4d: %16.8f %16.8f", i, j, k, tmpi, tmpj); } cov[i][j] = cov[j][i] = sum * inviters; //printf("\n%4d %4d: %16.8f %16.8f %16.8f", i, j, cov[i][j], sum*inviters, sum); } } } /* The Laplace-Metropolis estimator for calculating the marginal likelihood from metropolis samples from the posterior distribution. Steven M. Lewis, Adrian E. Raftery (1997) "Estimating Bayes Factors via Posterior Stimulation with the Laplace-Metropolis Estimator." Journal of the American Statistical Association, 92(438):648-655 Using equation 4, esp. see pp 649-650, first method to estimate \theta*. IME, this is extremely accurate (using Gold Standard as a reference). */ double CalcLaplaceMet(MonteCarloDat *mcdat) { int d, i, j; int maxind; double lndet, lapmet, lnh, lnfish; double maxpost, maxprior, maxlike; double *eval = NULL, **cov = NULL, *pave = NULL; printf("Calculating Laplace approximation ...\n"); fflush(NULL); cov = mcdat->cov; pave = mcdat->pave; d = mcdat->dim; iters = mcdat->iters; CalcPAve(pave, (const double **) x, d, iters); CalcPCov(cov, pave, (const double **) x, d, iters); for (i = 0; i < d; ++i) printf("\nave p[%3d]:% 16.4f (+/- %16.4f)", i, pave[i], sqrt(cov[i][i])); printf ("\n\nParameter covariance matrix (estimate of minus inverse Hessian):"); MatPrint(cov, d); //////////////////////////////////////////////////////////////////////////////////////////////// eval = calloc(d, sizeof(double)); EigenvalsGSL(cov, d, eval); lndet = lnfish = 0.0; for (i = 0; i < d; i++) { if (isgreater(eval[i], DBL_EPSILON)) { lndet += log(eval[i]); lnfish -= log(ndata * eval[i]); } else { printf("\n WARNING: excluding eigenvalue %d from determinant calculation", i); printf("\n WARNING: eigenvalue[%d] = %g < %g", i, eval[i], FLT_EPSILON); } } printf("\nln(FI): %14.3f", lnfish); printf("\nln(det): %14.3f", lndet); printf("\n-d ln(n): %14.3f", -d * log(ndata)); printf("\ndet: %g\n", exp(lndet)); for (i = 0; i < d; i++) printf ("\neigenvalue[%d] = %g", i, eval[i]); printf ("\n"); fflush(NULL); free(eval); //////////////////////////////////////////////////////////////////////////////////////////////// for (i = 0; i < d; ++i) { for (j = 0; j <= i; ++j) { if (cov[i][j] == 0.0) cov[i][j] = cov[j][i] = 0.0; else cov[i][j] = cov[j][i] = cov[i][j] / sqrt(cov[i][i] * cov[j][j]); } } // for (i = 0; i < d; ++i) // cov[i][i] = 1.0; printf ("\nParameter correlation matrix:"); MatPrintLowerDiag(cov, d); //////////////////////////////////////////////////////////////////////////////////////////////// /* Find the parameters with the maximum posterior prob */ maxpost = -DBL_MAX; maxind = 0; for (i = 0; i < iters; ++i) { //printf("\nlnpost[%6d]: %g %g", i, lnpost[i], maxpost); lnh = lnprior[i] + lnlike[i]; if (maxpost < lnh) { maxpost = lnh; maxind = i; } } maxprior = lnprior[maxind]; maxlike = lnlike[maxind]; // for (i = 0; i < d; ++i) // printf("\nmax logPost p[%d]: % 16.4f", i, x[i][maxind]); // // printf("\n%.4f", x[0][maxind]); // for (i = 1; i < d; ++i) // printf(":%.4f", x[i][maxind]); // printf("\n"); lapmet = maxpost + 0.5 * lndet + 0.5 * d * log(2.0 * M_PI); mcdat->maxpost = maxpost; mcdat->maxprior = maxprior; mcdat->maxlike = maxlike; mcdat->lndet = lndet; mcdat->lapmet = lapmet; mcdat->lnfish = lnfish; printf("Laplace approximation done ...\n"); fflush(NULL); return(lapmet); } double CalcLaplaceMetHier(MonteCarloDat *mcdat) { int d, i, j, k; int maxind, hlen; double lndet, lapmet, lnh, lnfish, sum, tmpi, tmpj; double maxpost, maxprior, maxlike; double *eval = NULL, **cov = NULL, *pave = NULL; printf("Calculating Laplace approximation ...\n"); fflush(NULL); hdim = 1; d = mcdat->dim; iters = mcdat->iters; double inviters = 1.0/iters; hlen = d + hdim; cov = MatAlloc(hlen, hlen); pave = calloc(hlen, sizeof(double)); CalcPAve(pave, (const double **) x, d, iters); CalcPCov(cov, pave, (const double **) x, d, iters); pave[d] = 0.0; for (i = 0; i < iters; ++i) { pave[d] += h[i]; } pave[d] *= inviters; VecPrint(pave, hlen); for (j = 0; j < d; ++j) { sum = 0.0; for (k = 0; k < iters; ++k) { tmpi = h[k] - pave[d]; tmpj = x[j][k] - pave[j]; sum += tmpi * tmpj; //printf("\n%4d %4d %4d: %16.8f %16.8f", i, j, k, tmpi, tmpj); } cov[d][j] = cov[j][d] = sum * inviters; //printf("\n%4d %4d: %16.8f %16.8f %16.8f", i, j, cov[i][j], sum*inviters, sum); } sum = 0.0; for (k = 0; k < iters; ++k) { tmpi = h[k] - pave[d]; sum += tmpi*tmpi; } cov[d][d] = sum * inviters; for (i = 0; i < hlen; ++i) printf("\nave p[%3d]:% 16.4f (+/- %16.4f)", i, pave[i], sqrt(cov[i][i])); printf ("\n\nParameter covariance matrix (estimate of minus inverse Hessian):"); MatPrint(cov, hlen); //////////////////////////////////////////////////////////////////////////////////////////////// eval = calloc(hlen, sizeof(double)); EigenvalsGSL(cov, hlen, eval); lndet = lnfish = 0.0; for (i = 0; i < hlen; i++) { if (isgreater(eval[i], DBL_EPSILON)) { lndet += log(eval[i]); lnfish -= log(ndata * eval[i]); } else { printf("\n WARNING: excluding eigenvalue %d from determinant calculation", i); printf("\n WARNING: eigenvalue[%d] = %g < %g", i, eval[i], FLT_EPSILON); } } printf("\nln(FI): %14.3f", lnfish); printf("\nln(det): %14.3f", lndet); printf("\n-d ln(n): %14.3f", -d * log(ndata) - hdim * log(d)); printf("\ndet: %g\n", exp(lndet)); for (i = 0; i < hlen; i++) printf ("\neigenvalue[%d] = %g", i, eval[i]); printf ("\n"); fflush(NULL); free(eval); //////////////////////////////////////////////////////////////////////////////////////////////// for (i = 0; i < hlen; ++i) { for (j = 0; j <= i; ++j) { if (cov[i][j] == 0.0) cov[i][j] = cov[j][i] = 0.0; else cov[i][j] = cov[j][i] = cov[i][j] / sqrt(cov[i][i] * cov[j][j]); } } // for (i = 0; i < hdim; ++i) // cov[i][i] = 1.0; printf ("\nParameter correlation matrix:"); MatPrintLowerDiag(cov, hlen); //////////////////////////////////////////////////////////////////////////////////////////////// /* Find the parameters with the maximum posterior prob */ maxpost = -DBL_MAX; maxind = 0; for (i = 0; i < iters; ++i) { //printf("\nlnpost[%6d]: %g %g", i, lnpost[i], maxpost); lnh = lnprior[i] + lnlike[i]; if (maxpost < lnh) { maxpost = lnh; maxind = i; } } maxprior = lnprior[maxind]; maxlike = lnlike[maxind]; // for (i = 0; i < d; ++i) // printf("\nmax logPost p[%d]: % 16.4f", i, x[i][maxind]); // // printf("\n%.4f", x[0][maxind]); // for (i = 1; i < d; ++i) // printf(":%.4f", x[i][maxind]); // printf("\n"); lapmet = maxpost + 0.5 * lndet + 0.5 * hlen * log(2.0 * M_PI); mcdat->maxpost = maxpost; mcdat->maxprior = maxprior; mcdat->maxlike = maxlike; mcdat->lndet = lndet; mcdat->lapmet = lapmet; mcdat->lnfish = lnfish; MatDestroy(&cov); free(pave); printf("Laplace approximation done ...\n"); fflush(NULL); return(lapmet); } double CalcLaplaceMetUni(MonteCarloDat *mcdat) { int d, i; int maxind; double lndet, lapmet, lnh, lnfish; double maxpost, maxprior, maxlike; double ave, var; d = mcdat->dim; iters = mcdat->iters; printf("Calculating Laplace approximation ...\n"); fflush(NULL); ave = average(x[0], iters); var = variance(x[0], iters, ave); lndet = log(var); lnfish = -log(nd * var); //////////////////////////////////////////////////////////////////////////////////////////////// printf("\nln(FI): %14.3f", lnfish); printf("\nln(det): %14.3f", lndet); printf("\n-d ln(n): %14.3f", -log(nd)); printf("\ndet: %g\n", exp(lndet)); fflush(NULL); //////////////////////////////////////////////////////////////////////////////////////////////// /* Find the parameters with the maximum posterior prob */ maxpost = -DBL_MAX; maxind = 0; for (i = 0; i < iters; ++i) { //printf("\nlnpost[%6d]: %g %g", i, lnpost[i], maxpost); lnh = lnprior[i] + lnlike[i]; if (maxpost < lnh) { maxpost = lnh; maxind = i; } } maxprior = lnprior[maxind]; maxlike = lnlike[maxind]; lapmet = maxpost + 0.5 * lndet + 0.5 * log(2.0 * M_PI); mcdat->maxpost = maxpost; mcdat->maxprior = maxprior; mcdat->maxlike = maxlike; mcdat->lndet = lndet; mcdat->lapmet = lapmet; mcdat->lnfish = lnfish; printf("Laplace approximation done ...\n"); fflush(NULL); return(lapmet); } /* The simple Gaussian model described on page 203 of Lartillot N, Philippe H. (2006) "Computing Bayes factors using thermodynamic integration." Syst Biol. 55(2):195-207. The real data is all zeros (a "data-free" likelihood). It appears that they have forgotten the normalization constants. */ void SimGaussLP(const double nu, const gsl_rng *r2) { int i, j; double sigma = sqrt(nu / (1.0 + nu)); double sqrtnu = sqrt(nu), xij; double tmp; double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0; avelnprior = avelnlike = avelnprlk2 = 0.0; for (i = 0; i < iters; ++i) { lnprior[i] = lnpost[i] = lnlike[i] = 0.0; for (j = 0; j < dim; ++j) { xij = gsl_ran_gaussian(r2, sigma); lnprior[i] += log(gsl_ran_gaussian_pdf(xij, sqrtnu)); lnlike[i] += log(gsl_ran_gaussian_pdf(xij, 1.0)); lnpost[i] += log(gsl_ran_gaussian_pdf(xij, sigma)); x[j][i] = xij; } //printf("\nlnlike[%6d]: %g", i, lnlike[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnpost; varlnpost += tmp * tmp; } varlnpost /= iters; printf("\n%-25s% 16.4f", "varlnpost:", varlnpost); printf("\n%-25s% 16.4f", "avelnlike:", avelnlike); printf("\n%-25s% 16.4f", "avelnlike/n:", avelnlike/ndata); printf("\n%-25s% 16.4f", "avelnprior:", avelnprior); printf("\n%-25s% 16.4f", "avelnpost:", avelnpost); printf("\n%-25s% 16.4f", "avelnprlk2:", avelnprlk2); printf("\n%-25s% 16.4f", "entropy ln post:", 0.5 * log(2.0 * M_PI * varlnpost * M_E)); printf("\n\n"); } double normal_lnpdf(const double x, const double mean, const double var) { double p; p = (-0.5 * log(2.0 * M_PI * var)) - ((x - mean)*(x - mean) / (2.0 * var)); return (p); } typedef struct { double **x; int idim, len, start, end; } SimData; static void *sim_gauss_pth(void *simdata_ptr) { SimData *simdata = (SimData *) simdata_ptr; int i; const int idim = (const int) simdata->idim; double **x = simdata->x; double tmpmu; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; unsigned long int seed; /* Every thread gets its own rng generator -- otherwise, we get data race junk in valgrind */ T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); seed = time(NULL) + (unsigned long int) pthread_self() % gsl_rng_max(r2); //printf("\nseed[%d]:%ld %ld\n", pthread_self(), seed, time(NULL)); gsl_rng_set(r2, seed); //tmpmu = gsl_ran_gaussian(r2, 10.0); //printf("\nmu[%d]: %g", i, tmpmu); tmpmu = 1.0; for (i = 0; i < simdata->len; ++i) { x[idim][i] = gsl_ran_gaussian_ziggurat(r2, tmpmu); //x[idim][i] = gsl_ran_exponential(r2, tmpmu); //printf("\n%5d %5d % 16.6f", idim, i, x[idim][i]); //data[i][j] = 0.0; } printf("SimGauss thread %3d DONE\n", idim); fflush(NULL); gsl_rng_free(r2); r2 = NULL; pthread_exit((void *) 0); } void SimGaussPth(double **data, SimData **simdata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum) { const int len = ndata; int i, rc = 0; for (i = 0; i < thrdnum ; ++i) { simdata[i]->x = data; simdata[i]->idim = i; simdata[i]->len = len; rc = pthread_create(&callThd[i], attr, sim_gauss_pth, (void *) simdata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } for (i = 0; i < thrdnum; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } return; } static void *sim_expo_pth(void *simdata_ptr) { SimData *simdata = (SimData *) simdata_ptr; int i; const int idim = (const int) simdata->idim; double **x = simdata->x; double tmpmu; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; unsigned long int seed; /* Every thread gets its own rng generator -- otherwise, we get data race junk in valgrind */ T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T);; seed = time(NULL) + (unsigned long int) pthread_self() % gsl_rng_max(r2); //printf("\nseed[%d]:%ld %ld\n", pthread_self(), seed, time(NULL)); gsl_rng_set(r2, seed); //tmpmu = gsl_ran_gaussian(r2, 10.0); //printf("\nmu[%d]: %g", i, tmpmu); tmpmu = 1.0; for (i = 0; i < simdata->len; ++i) { //x[idim][i] = gsl_ran_gaussian_ziggurat(r2, tmpmu); x[idim][i] = gsl_ran_exponential(r2, tmpmu); //printf("\n%5d %5d % 16.6f", idim, i, x[idim][i]); //data[i][j] = 0.0; } printf("SimGauss thread %3d DONE\n", idim); fflush(NULL); gsl_rng_free(r2); r2 = NULL; pthread_exit((void *) 0); } void SimExpoPth(double **data, SimData **simdata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum) { const int len = ndata; int i, rc = 0; for (i = 0; i < thrdnum ; ++i) { simdata[i]->x = data; simdata[i]->idim = i; simdata[i]->len = len; rc = pthread_create(&callThd[i], attr, sim_expo_pth, (void *) simdata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } for (i = 0; i < thrdnum; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } return; } void SimGauss(const gsl_rng *r2) { int i, j; double tmpmu; /* First, generate artificial data */ /* precision/sigma/variance of likelihood is 1.0 */ /* real mu = 0 */ printf("Simulating Gaussian data ...\n"); fflush(NULL); for (i = 0; i < dim; ++i) { //tmpmu = gsl_ran_gaussian(r2, 10.0); //printf("\nmu[%d]: %g", i, tmpmu); tmpmu = 1.0; for (j = 0; j < ndata; ++j) { data[i][j] = gsl_ran_gaussian_ziggurat(r2, tmpmu); //data[i][j] = 0.0; } } } void SimExpo(const gsl_rng *r2) { int i, j; double tmpmu; /* First, generate artificial data */ /* scale of likelihood is 1.0 */ printf("Simulating exponential data ...\n"); fflush(NULL); for (i = 0; i < dim; ++i) { tmpmu = 1.0; //tmpmu = (1.0 / gsl_ran_exponential(r2, 10000)); printf("\nmu[%d]: %g", i, tmpmu); for (j = 0; j < ndata; ++j) { data[i][j] = gsl_ran_exponential(r2, tmpmu); //printf("\n%g", data[i][j]); //data[i][j] = 0.0; } } printf("\n"); } void CalcCumulants(void) { int i, j; printf("Calculate data cumulants ...\n"); fflush(NULL); for (j = 0; j < dim; ++j) { y[j] = 0.0; for (i = 0; i < ndata; ++i) y[j] += data[j][i]; } for (j = 0; j < dim; ++j) { x2[j] = 0.0; for (i = 0; i < ndata; ++i) x2[j] += data[j][i]*data[j][i]; } yt = 0.0; for (j = 0; j < dim; ++j) yt += y[j]; yt2 = 0.0; for (j = 0; j < dim; ++j) yt2 += y[j]*y[j]; x2t = 0.0; for (j = 0; j < dim; ++j) x2t += x2[j]; } void WriteChain(char *fname, double **chain, const int n, const int d) { FILE *fp = fopen(fname ,"w"); int i, j; for (i = 0; i < n; ++i) { for (j = 0; j < d; ++j) fprintf(fp, "%-18.8f ", chain[j][i]); fprintf(fp, "\n"); } fprintf(fp, "\n\n"); fclose(fp); fflush(NULL); } void PrintRefMargEstimates(MonteCarloDat *mcdat) { double pi_explnlike = mcdat->pi_explnlike; double pi_explnpost = mcdat->pi_explnpost; double entlnpost = mcdat->pi_entlnpost; double varlnpost = mcdat->pi_varlnpost; printf("\n%-25s% 16d", "dim:", mcdat->dim); printf("\n%-25s% 16d", "ndata:", mcdat->ndata); printf("\n%-25s% 16d", "samples:", iters); printf("\n"); printf("\n%-25s% 16.4f", "pi_avelnlike:", mcdat->pi_avelnlike); if (isfinite(pi_explnlike)) printf("\n%-25s% 16.4f", "pi_explnlike:", pi_explnlike); // reference prior if (isfinite(mcdat->pi_expexplnlike)) printf("\n%-25s% 16.4f", "exppi_explnlike:", mcdat->pi_expexplnlike); // reference prior printf("\n%-25s% 16.4f", "pi_avelnpost:", mcdat->pi_avelnpost); if (isfinite(pi_explnpost)) printf("\n%-25s% 16.4f", "pi_explnpost:", pi_explnpost); // reference prior printf("\n%-25s% 16.4f", "pi_avelnlike/n:", mcdat->pi_avelnlike/mcdat->ndata); printf("\n"); if (isfinite(entlnpost)) printf("\n%-25s% 16.4f", "N-pi_entlnpost:", entlnpost); // reference prior printf("\n%-25s% 16.4f", "posterior pi-entropy:", -mcdat->pi_avelnpost); printf("\n%-25s% 16.4f", "pi lnlik + entropy:", mcdat->pi_avenoprior); printf("\n%-25s% 16.4f", "pi_varlnpost:", varlnpost); printf("\n%-25s% 16.4f", "pi_DIC:", mcdat->pi_dic); printf("\n\n"); fflush(NULL); } void PrintMargEstimates(MonteCarloDat *mcdat) { double lapmet = mcdat->lapmet; //double edge_entropy = mcdat->edge_entropy; double expmet = mcdat->expmet; double avelnprior = mcdat->avelnprior; double avelnlike = mcdat->avelnlike; double explnlike = mcdat->explnlike; double varlnpost = mcdat->varlnpost; double explnprior = mcdat->explnprior; double avelnprlk = mcdat->avelnprlk; double avelnprlk2 = mcdat->avelnprlk2; double avelnpost = mcdat->avelnpost; double avelnscore = mcdat->avelnscore; double explnpost = mcdat->explnpost; //double entlnpost = mcdat->entlnpost; //double Nentropy = mcdat->Nentropy; double hme = mcdat->hme; double marglik = mcdat->marglik; double maxpost = mcdat->maxpost; double maxprior = mcdat->maxprior; double maxlike = mcdat->maxlike; double varlnlike = mcdat->varlnlike; double amlik = mcdat->amlik; double avelike = mcdat->avelike; double marg_lnnorm = mcdat->marg_lnnorm; //double dic = mcdat->dic; double bicm_20 = mcdat->bicm_20; double bicm_dlt = mcdat->bicm_dlt; printf("\n%-25s% 16d", "dim:", mcdat->dim); printf("\n%-25s% 16d", "ndata:", mcdat->ndata); printf("\n%-25s% 16d", "samples:", iters); printf("\n"); //printf("\n%-25s% 16.4f", "ln arithmetic mean:", avelike); printf("\n%-25s% 16.4f", "ln geometric mean:", amlik); printf("\n%-25s% 16.4f", "Max ln post - ln p(D):", maxpost); printf("\n%-25s% 16.4f", "Max ln prior:", maxprior); printf("\n%-25s% 16.4f", "Max ln likelihood:", maxlike); printf("\n"); //printf("\n%-24s% 16.4f", "log c:", -0.5 * log(2.0 * M_PI * varlnpost * M_E) + avelnlike + avelnprior); // this one is probably meaningless printf("\n%-25s% 16.4f", "avelnprlk:", avelnprlk); printf("\n%-25s% 16.4f", "sqrt avelnprlk2:", sqrt(avelnprlk2)); //printf("\n%-25s% 16.4f", "entropy ln post:", entlnpost); printf("\n%-25s% 16.4f", "posterior entropy:", - avelnpost); printf("\n%-25s% 16.4f", "exp lnlik + entropy:", avelnlike - avelnpost); //printf("\n%-25s% 16.4f", "DIC:", dic); printf("\n%-25s% 16.4f", "exact exp ml:", avelnlike + avelnprior - avelnpost); printf("\n"); printf("\n%-25s% 16.4f", "varlnlike:", varlnlike); printf("\n%-25s% 16.4f", "varlnpost:", varlnpost); printf("\n%-25s% 16.4f", "avelnlike:", avelnlike); if (isfinite(explnlike)) printf("\n%-25s% 16.4f", "explnlike:", explnlike); printf("\n%-25s% 16.4f", "avelnprior:", avelnprior); if (isfinite(explnprior)) printf("\n%-25s% 16.4f", "explnprior:", explnprior); printf("\n%-25s% 16.4f", "avelnpost:", avelnpost); if (isfinite(explnpost)) printf("\n%-25s% 16.4f", "explnpost:", explnpost); printf("\n%-25s% 16.4f", "avelnlike/n:", avelnlike/mcdat->ndata); if (isfinite(avelnscore)) { printf("\n%-25s% 16.4f", "avelnscore:", avelnscore); double gammentropy = varlnpost + lgamma(varlnpost) + (1.0-varlnpost)*gsl_sf_psi(varlnpost); printf("\n%-25s% 16.4f", "entropy ln post:", gammentropy); printf("\n%-25s% 16.4f", "Score entropy:", gammentropy - avelnscore); } printf("\n"); //printf("\n%-25s% 16.4f", "Posterior N-entropy:", Nentropy); //printf("\n%-25s% 16.4f", "Edgeworth entropy:", edge_entropy); printf("\n%-25s% 16.4f", "Post Expected Deviance:", avelnlike); printf("\n%-25s% 16.4f", "Harmonic Mean estimate:", hme); printf("\n%-25s% 16.4f", "Posterior Bayes marginal:", avelike); printf("\n%-25s% 16.4f", "ln normal estimate:", marg_lnnorm); printf("\n%-25s% 16.4f", "DIC:", avelnlike - varlnpost); printf("\n%-25s% 16.4f", "BPIC:", avelnlike - 2.0*varlnpost); printf("\n%-25s% 16.4f", "BICM_20 estimate:", bicm_20); printf("\n%-25s% 16.4f", "BICM_DLT estimate:", bicm_dlt); printf("\n%-25s% 16.4f", "DLT-Metropolis:", avelnprior + avelnlike - varlnpost * (log(ndata) - log(2.0 * M_PI * M_E))); printf("\n%-25s% 16.4f", "DLT-Metropolis no prior:", avelnlike - varlnpost * (log(ndata) - log(2.0 * M_PI * M_E))); printf("\n%-25s% 16.4f", "Laplace-Metropolis:", lapmet); printf("\n%-25s% 16.4f", "Expected-Metropolis:", expmet); printf("\n%-25s% 16.4f", "Analytical marginal lik:", marglik); printf("\n\n"); fflush(NULL); } /* mu = 0 */ /* lambda = precision of prior mu */ void MCGauss(MonteCarloDat *mcdat) { const double lambda_0 = mcdat->lambda_0; const gsl_rng *r2 = mcdat->r2; int i, j; double postvar = 1.0 / (ndata + lambda_0); double postsigma = sqrt(postvar); double tmp, factor, musimj; const double ln2pi2 = 0.5*log(2.0*M_PI); const double ln2pi = log(2.0*M_PI); double musim2, diffsum; double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; /* Now sample posterior of mu with MC */ printf("Monte Carlo sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; factor = 1.0 / (lambda_0 + ndata); memset(lnprior, 0, iters * sizeof(double)); memset(lnpost, 0, iters * sizeof(double)); memset(lnlike, 0, iters * sizeof(double)); for (i = 0; i < iters; ++i) { for (j = 0; j < dim; ++j) { x[j][i] = musimj = gsl_ran_gaussian_ziggurat(r2, postsigma) + factor * y[j]; //x[j][i] = gsl_ran_exponential(r2, 1.0); //x[j][i] = gsl_ran_gamma(r2, 5.0, 1.0); //x[j][i] = gsl_ran_weibull(r2, 1.0, 2.0); lnlike[i] += -ndata * ln2pi2 -0.5 *(x2[j] - 2.0*musimj*y[j] + ndata*musimj*musimj); } musim2 = 0.0; for (j = 0; j < dim; ++j) musim2 += x[j][i]*x[j][i]; diffsum = 0.0; for (j = 0; j < dim; ++j) { tmp = y[j] * factor - x[j][i]; diffsum += tmp*tmp; } lnprior[i] = 0.5*(-dim*ln2pi + dim*log(lambda_0) - lambda_0 * musim2); lnpost[i] = 0.5*(-dim*ln2pi + dim*log(lambda_0 + ndata) - (lambda_0 + ndata)*diffsum); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; //double entlnpost = 0.5 * log(2.0 * M_PI * varlnpost * M_E); double explnprior = -0.5*(+ dim * log(2.0 * M_PI) - dim* log(lambda_0) + dim*lambda_0/(lambda_0+ndata) + lambda_0*yt2/((lambda_0+ndata)*(lambda_0+ndata))); double explnlike = -0.5 * (+ dim*ndata * log(2.0 * M_PI) + x2t - (2.0*lambda_0+ndata)*yt2/((ndata+lambda_0)*(ndata+lambda_0)) + dim*ndata/(lambda_0 + ndata)); double explnpost = -0.5 * dim * (log(2.0*M_PI) - log(ndata+lambda_0) + 1.0); // marglik = - 0.5 * dim * log(2.0 * M_PI) - 0.5 * dim * log(1.0 + nu); // SimGaussLP double marglik = -0.5*(ndata*dim)* log(2.0*M_PI) +0.5*dim*log(lambda_0/(lambda_0+ndata)) -0.5*x2t +0.5*yt2/(lambda_0+ndata); mcdat->avelnprior = avelnprior; mcdat->explnprior = explnprior; mcdat->avelnlike = avelnlike; mcdat->explnlike = explnlike; mcdat->avelnpost = avelnpost; mcdat->explnpost = explnpost; mcdat->avelnprlk = avelnprlk; mcdat->avelnprlk2 = avelnprlk2; mcdat->varlnpost = varlnpost; mcdat->marglik = marglik; mcdat->dim = dim; mcdat->ndata = ndata; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_gauss.txt", x, iters, dim); } void MCGaussRef(MonteCarloDat *mcdat) { const gsl_rng *r2 = mcdat->r2; double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double lnposti, lnlikei; double inv_ndata = 1.0/ndata; double pi_sigma = sqrt(inv_ndata); double yj_ndata; double delta; int i, j; double musimj; const double ln2pi = log(2.0*M_PI); /* MC with reference priors, calculate E(lnpost) and E(lnlike) */ printf("Reference posterior Monte Carlo sampling ...\n"); fflush(NULL); for (i = 0; i < iters; ++i) { lnposti = lnlikei = 0.0; for (j = 0; j < dim; ++j) { yj_ndata = y[j]*inv_ndata; x[j][i] = musimj = gsl_ran_gaussian(r2, pi_sigma) + yj_ndata; lnlikei += -0.5 * ndata * ln2pi -0.5 *(x2[j] - 2.0*musimj*y[j] + ndata*musimj*musimj); lnposti += normal_lnpdf(musimj, yj_ndata, inv_ndata); } /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } double pi_explnpost; pi_explnpost = -0.5 * dim * log(2.0*M_PI*M_E/ndata); double pi_explnlike; pi_explnlike = -0.5 * (dim * ndata * log(2.0 * M_PI) + x2t - yt2/ndata + dim); mcdat->pi_explnlike = pi_explnlike; mcdat->pi_explnpost = pi_explnpost; mcdat->pi_avelnlike = pi_avelnlike/iters; mcdat->pi_avelnpost = pi_avelnpost; mcdat->pi_avenoprior = pi_avelnlike/iters - pi_avelnpost; mcdat->pi_varlnpost = pi_varlnpost/iters; mcdat->pi_dic = pi_avelnlike/iters - pi_varlnpost/iters; mcdat->dim = dim; mcdat->ndata = ndata; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_gauss_ref.txt", x, iters, dim); } void GibbsGaussHierarch(MonteCarloDat *mcdat) { int i, j; const double phi_0 = mcdat->lambda_0; const gsl_rng *r2 = mcdat->r2; double postvar = 1.0 / (ndata + 1.0); double postsigma = sqrt(postvar); double tmp, musimj; const double ln2pi2 = 0.5*log(2.0*M_PI); const double ln2pi = log(2.0*M_PI); double mu0sim, musum; double postphi = phi_0/(dim*phi_0 + 1); double phisigma = sqrt(postphi); double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; /* Now sample posterior of mu and mu_0 with Gibbs */ printf("Gibbs sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; memset(lnprior, 0, iters * sizeof(double)); memset(lnpost, 0, iters * sizeof(double)); memset(lnlike, 0, iters * sizeof(double)); memset(h, 0, iters * sizeof(double)); musum = 0.0; for (i = 0; i < iters; ++i) { h[i] = mu0sim = gsl_ran_gaussian_ziggurat(r2, phisigma) + postphi*musum; for (j = 0; j < dim; ++j) { x[j][i] = musimj = gsl_ran_gaussian_ziggurat(r2, postsigma) + postvar * (y[j] + mu0sim); lnlike[i] += - ndata * ln2pi2 - 0.5 *(x2[j] - 2.0*musimj*y[j] + ndata*musimj*musimj); lnprior[i] += - 0.5*ln2pi - 0.5*(musimj - mu0sim)*(musimj - mu0sim); lnpost[i] += - 0.5 * (ndata+1.0) * musimj * musimj + mu0sim*musimj + musimj*y[j] - 0.5* y[j]*y[j]/(ndata+1.0); } lnprior[i] += - 0.5*ln2pi - 0.5*log(phi_0) - 0.5 * mu0sim * mu0sim / phi_0; lnpost[i] += - 0.5*(dim+1)*ln2pi - 0.5*log(phi_0) + 0.5*log(ndata*dim*phi_0+ndata+1.0) + 0.5*(dim-1.0)*log(ndata+1.0) - 0.5*mu0sim*mu0sim*(dim*phi_0+1.0)/phi_0 - 0.5*phi_0 * yt * yt / ((ndata+1.0)*(ndata*dim*phi_0+ndata+1.0)); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); musum = 0.0; for (j = 0; j < dim; ++j) musum += x[j][i]; } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; //double entlnpost = 0.5 * log(2.0 * M_PI * varlnpost * M_E); double marglik = -0.5*(ndata*dim)* log(2.0*M_PI) -0.5*log(ndata*dim*phi_0 + ndata + 1.0) -0.5*(dim-1.0)*log(ndata + 1.0) -0.5*x2t +0.5*yt2/(ndata+1.0) +0.5*phi_0 * yt * yt / ((ndata+1.0)*(ndata*dim*phi_0+ndata+1.0)); mcdat->avelnprior = avelnprior; //mcdat->explnprior = explnprior; mcdat->avelnlike = avelnlike; //mcdat->explnlike = explnlike; mcdat->avelnpost = avelnpost; //mcdat->explnpost = explnpost; mcdat->avelnprlk = avelnprlk; mcdat->avelnprlk2 = avelnprlk2; mcdat->varlnpost = varlnpost; mcdat->marglik = marglik; //mcdat->entlnpost = entlnpost; mcdat->dim = dim; mcdat->ndata = ndata; printf("Gibbs done ...\n"); fflush(NULL); if (write_files == 1) { WriteChain("mc_gauss_hierarch.txt", x, iters, dim); WriteChain("mc_gauss_hierarch_mu0.txt", &h, iters, 1); fflush(NULL); } } void MCGaussUni(MonteCarloDat *mcdat) { const double lambda_0 = mcdat->lambda_0; const gsl_rng *r2 = mcdat->r2; int i; double postvar = 1.0 / (nd + lambda_0); double postsigma = sqrt(postvar); double tmpmu, tmp, musimj; double priorvar = 1.0 / lambda_0; const double ln2pi = log(2.0*M_PI); double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; double avelnscore = 0.0; /* Now simulate posterior of mu with Monte Carlo */ printf("Monte Carlo sampling Gaussian uniparameter ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; tmpmu = yt/(lambda_0 + nd); memset(lnprior, 0, iters * sizeof(double)); memset(lnpost, 0, iters * sizeof(double)); memset(lnlike, 0, iters * sizeof(double)); for (i = 0; i < iters; ++i) { musimj = gsl_ran_gaussian(r2, postsigma) + tmpmu; x[0][i] = musimj; lnprior[i] = normal_lnpdf(musimj, 0.0, priorvar); lnlike[i] = -0.5 * nd * ln2pi -0.5 *(x2t - 2.0*musimj*yt + nd*musimj*musimj); lnpost[i] = normal_lnpdf(musimj, tmpmu, postvar); lnscore[i] = log(0.5*fabs(-(lambda_0 + nd)*musimj + yt)); //printf("\npi ll lp %-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); avelnscore += lnscore[i]; } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; avelnscore /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; double explnprior = -0.5*(log(2.0 * M_PI) - log(lambda_0) + lambda_0 * (lambda_0 + nd + yt*yt)/((lambda_0+nd)*(lambda_0+nd))); double entlnpost = 0.5 * log(2.0 * M_PI * varlnpost * M_E); double explnlike = -0.5 * (nd * log(2.0 * M_PI) + x2t - (2.0*lambda_0+nd)*yt*yt/((nd+lambda_0)*(nd+lambda_0)) + nd/(lambda_0+nd)); double explnpost = -0.5 * (log(2.0*M_PI) - log(nd+lambda_0) + 1.0); double marglik = + 0.5*(- x2t + yt*yt/(lambda_0+nd) - nd*log(2.0*M_PI) + log(lambda_0/(lambda_0 + nd))); mcdat->avelnprior = avelnprior; mcdat->explnprior = explnprior; mcdat->avelnlike = avelnlike; mcdat->explnlike = explnlike; mcdat->avelnpost = avelnpost; mcdat->explnpost = explnpost; mcdat->avelnprlk = avelnprlk; mcdat->avelnprlk2 = avelnprlk2; mcdat->varlnpost = varlnpost; mcdat->entlnpost = entlnpost; mcdat->avelnscore = avelnscore; mcdat->marglik = marglik; mcdat->dim = 1; mcdat->ndata = ndata*dim; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_gauss_uni.txt", x, iters, 1); } void MCGaussUniRef(MonteCarloDat *mcdat) { const gsl_rng *r2 = mcdat->r2; int i; double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double lnposti, lnlikei; double inv_nd = 1.0/nd; double yt_nd, delta, musimj; double ln2pi = log(2.0 * M_PI); /* Monte Carlo with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Monte Carlo sampling Gaussian uniparameter ...\n"); fflush(NULL); for (i = 0; i < iters; ++i) { yt_nd = yt*inv_nd; x[0][i] = musimj = gsl_ran_gaussian(r2, sqrt(inv_nd)) + yt_nd; lnlikei = -0.5 * nd * ln2pi -0.5 *(x2t - 2.0*musimj*yt + nd*musimj*musimj); lnposti = normal_lnpdf(musimj, yt_nd, inv_nd); /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } double pi_explnlike = -0.5 * (nd * log(2.0 * M_PI) + x2t - (yt*yt/nd) + 1.0); double pi_explnpost = -0.5 * (log(2.0*M_PI) - log(nd) + 1.0); mcdat->pi_explnlike = pi_explnlike; mcdat->pi_explnpost = pi_explnpost; mcdat->pi_avelnlike = pi_avelnlike/iters; mcdat->pi_avelnpost = pi_avelnpost; mcdat->pi_avenoprior = pi_avelnlike/iters - pi_avelnpost; mcdat->pi_varlnpost = pi_varlnpost/iters; mcdat->pi_dic = pi_avelnlike/iters - pi_varlnpost/iters; mcdat->dim = 1; mcdat->ndata = ndata*dim; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_gauss_uni_ref.txt", x, iters, 1); } void MCGaussPrecUni(MonteCarloDat *mcdat) { const double lambda_0 = mcdat->lambda_0; const gsl_rng *r2 = mcdat->r2; int i; double tmp, atmp, btmp, binvtmp, musimj; double ln2pi = log(2.0 * M_PI); double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; /* prior is gamma; we assume alpha=1, so that prior is exponential with beta=lambda_0 */ /* Now simulate posterior of mu with Monte Carlo */ printf("Monte Carlo sampling Gaussian precision uniparameter ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; atmp = 1.0+0.5*nd; btmp = lambda_0 + 0.5*x2t; binvtmp = 1.0/btmp; memset(lnprior, 0, iters * sizeof(double)); memset(lnpost, 0, iters * sizeof(double)); memset(lnlike, 0, iters * sizeof(double)); for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, atmp, binvtmp); x[0][i] = musimj; lnprior[i] = log(lambda_0) - musimj * lambda_0; lnlike[i] = -0.5*nd*ln2pi + 0.5*nd * log(musimj) - 0.5*musimj*x2t; lnpost[i] = atmp * log(btmp) + (atmp-1.0)*log(musimj)-btmp*musimj - lgamma(atmp); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; //double entlnpost = 0.5 * log(2.0 * M_PI * varlnpost * M_E); double Eloglam = gsl_sf_psi((nd+2.0)/2.0) - log(lambda_0+0.5*x2t); double Elam = (nd+2.0)/(2.0 * lambda_0+x2t); double explnlike = - 0.5*nd * log(2.0*M_PI) + 0.5*nd*Eloglam - 0.5*x2t * Elam; double explnpost = - (1.0+0.5*nd) - lgamma(1.0+0.5*nd) + log(lambda_0 + 0.5*x2t) + 0.5*nd*gsl_sf_psi(1.0+0.5*nd); double explnprior = + log(lambda_0) - lambda_0 * (nd+2.0)/(2.0*lambda_0 + x2t); double marglik = - 0.5*nd*log(2.0*M_PI) + log(lambda_0) - atmp*log(btmp) + lgamma(atmp); mcdat->avelnprior = avelnprior; mcdat->explnprior = explnprior; mcdat->avelnlike = avelnlike; mcdat->explnlike = explnlike; mcdat->avelnpost = avelnpost; mcdat->explnpost = explnpost; mcdat->avelnprlk = avelnprlk; mcdat->avelnprlk2 = avelnprlk2; mcdat->varlnpost = varlnpost; mcdat->marglik = marglik; //mcdat->entlnpost = entlnpost; mcdat->dim = 1; mcdat->ndata = ndata*dim; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_gauss_prec_uni.txt", x, iters, 1); } /* not really reference, as alpha=1, beta=0 */ void MCGaussPrecUniRef(MonteCarloDat *mcdat) { const gsl_rng *r2 = mcdat->r2; int i; double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double lnposti, lnlikei; double delta, atmp, btmp, binvtmp, musimj; double ln2pi = log(2.0 * M_PI); /* Monte Carlo with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Monte Carlo sampling Gaussian precision uniparameter ...\n"); fflush(NULL); atmp = 0.5*nd; btmp = 0.5*x2t; binvtmp = 1.0/btmp; for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, atmp, binvtmp); lnlikei = -0.5*nd*ln2pi + 0.5*nd * log(musimj) - 0.5*musimj*x2t; lnposti = atmp * log(btmp) + (atmp-1.0)*log(musimj)-btmp*musimj - lgamma(atmp); /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } double Eloglam = gsl_sf_psi((nd+2.0)/2.0) - log(0.5*x2t); double Elam = (nd+2.0)/x2t; double pi_explnlike = - 0.5*nd * log(2.0*M_PI) + 0.5*nd*Eloglam - 0.5*x2t * Elam; // analytical exact, posterior expected ln like (alpha=1) double pi_explnpost = - (1.0+0.5*nd) - lgamma(1.0+0.5*nd) + log(0.5*x2t) + 0.5*nd*gsl_sf_psi(1.0+0.5*nd); // analytical exact, posterior expected ln like (alpha=1) Eloglam = gsl_sf_psi((nd+2.0)/2.0) - log(0.5*x2t); double pi_explnlike2 = 0.5*nd * (Eloglam - log(2.0*M_PI) - 1.0) - 1.0; // analytical exact, posterior expected ln like, reference prior (alpha=beta=0) mcdat->pi_explnlike = pi_explnlike; mcdat->pi_explnlike2 = pi_explnlike2; mcdat->pi_avelnlike = pi_avelnlike/iters; mcdat->pi_avelnpost = pi_avelnpost; mcdat->pi_explnpost = pi_explnpost; mcdat->pi_avenoprior = pi_avelnlike/iters - pi_avelnpost; mcdat->pi_varlnpost = pi_varlnpost/iters; mcdat->pi_dic = pi_avelnlike/iters - pi_varlnpost/iters; mcdat->dim = 1; mcdat->ndata = ndata*dim; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_gauss_prec_uni_ref.txt", x, iters, 1); } void MCExpo(MonteCarloDat *mcdat) { const double alpha_0 = mcdat->lambda_0; const gsl_rng *r2 = mcdat->r2; int i, j; double tmp, musimj; const double beta_0 = alpha_0; double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; /* Now simulate posterior of mu with Monte Carlo */ printf("Monte Carlo sampling ...\n"); fflush(NULL); memset(lnprior, 0, iters * sizeof(double)); memset(lnpost, 0, iters * sizeof(double)); memset(lnlike, 0, iters * sizeof(double)); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; for (i = 0; i < iters; ++i) { for (j = 0; j < dim; ++j) { musimj = gsl_ran_gamma(r2, alpha_0 + ndata, 1.0/(beta_0 + y[j])); x[j][i] = musimj; lnprior[i] += alpha_0 * log(beta_0) - lgamma(alpha_0) + (alpha_0-1.0)*log(musimj) - beta_0*musimj; lnlike[i] += ndata*log(musimj) - musimj*y[j]; lnpost[i] += + (alpha_0 + ndata)*log(beta_0+y[j]) - lgamma(alpha_0+ndata) + (alpha_0+ndata-1.0)*log(musimj) - musimj*(beta_0+y[j]); } //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; //double entlnpost = 0.5 * log(2.0 * M_PI * varlnpost * M_E); double lbyt= 0.0; for (j = 0; j < dim; ++j) lbyt += log(beta_0+y[j]); double ibyt= 0.0; for (j = 0; j < dim; ++j) ibyt += 1.0/(beta_0+y[j]); double tbyt= 0.0; for (j = 0; j < dim; ++j) tbyt += y[j]/(beta_0+y[j]); double explnprior = dim * alpha_0 * log(beta_0) - dim * lgamma(alpha_0) + (alpha_0-1.0) * (dim*gsl_sf_psi(alpha_0 + ndata) - lbyt) - (alpha_0+ndata)*beta_0*ibyt; double explnlike = dim*ndata*gsl_sf_psi(alpha_0 + ndata) - ndata*lbyt - (alpha_0+ndata)*tbyt; double explnpost = lbyt - dim*lgamma(alpha_0+ndata) + dim*(alpha_0+ndata-1.0)*gsl_sf_psi(alpha_0 + ndata) - dim*(alpha_0 + ndata); double marglik = + dim *(lgamma(lambda_0+ndata) - lgamma(lambda_0) + lambda_0*log(lambda_0)) - (lambda_0+ndata)*lbyt; mcdat->avelnprior = avelnprior; mcdat->explnprior = explnprior; mcdat->avelnlike = avelnlike; mcdat->explnlike = explnlike; mcdat->avelnpost = avelnpost; mcdat->explnpost = explnpost; mcdat->avelnprlk = avelnprlk; mcdat->avelnprlk2 = avelnprlk2; mcdat->varlnpost = varlnpost; mcdat->marglik = marglik; //mcdat->entlnpost = entlnpost; mcdat->dim = dim; mcdat->ndata = ndata; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_expo.txt", x, iters, dim); } void MCExpoRef(MonteCarloDat *mcdat) { const gsl_rng *r2 = mcdat->r2; int i, j; double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double musimj, lnposti, lnlikei, delta; /* Monte Carlo with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Monte Carlo sampling ...\n"); fflush(NULL); for (i = 0; i < iters; ++i) { lnposti = lnlikei = 0.0; for (j = 0; j < dim; ++j) { musimj = gsl_ran_gamma(r2, ndata, 1.0/y[j]); lnlikei += ndata*log(musimj) - musimj*y[j]; lnposti += ndata*log(y[j]) - lgamma(ndata) +(ndata-1.0)*log(musimj) - musimj*y[j]; } /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } double sumlnt = 0.0; for (j = 0; j < dim; ++j) sumlnt += log(y[j]); double ibyt= 0.0; for (j = 0; j < dim; ++j) ibyt += 1.0/y[j]; double pi_explnlike = nd * gsl_sf_psi(ndata) - ndata*sumlnt - nd; double pi_explnpost = sumlnt - dim*lgamma(ndata) + dim*(ndata-1.0)*gsl_sf_psi(ndata) - dim*(ndata); mcdat->pi_avelnlike = pi_avelnlike/iters; mcdat->pi_explnlike = pi_explnlike; mcdat->pi_avelnpost = pi_avelnpost; mcdat->pi_explnpost = pi_explnpost; mcdat->pi_avenoprior = pi_avelnlike/iters - pi_avelnpost; mcdat->pi_varlnpost = pi_varlnpost/iters; mcdat->pi_dic = pi_avelnlike/iters - pi_varlnpost/iters; mcdat->dim = dim; mcdat->ndata = ndata; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_expo_ref.txt", x, iters, dim); } void MCExpoUni(MonteCarloDat *mcdat) { const double alpha_0 = mcdat->lambda_0; const gsl_rng *r2 = mcdat->r2; int i; double tmp, musimj; const double beta_0 = alpha_0; double avelnlike = 0.0, avelnprior = 0.0, varlnpost = 0.0; double avelnprlk2 = 0.0, avelnpost = 0.0, avelnprlk = 0.0; double avelnscore = 0.0; /* Now simulate posterior of mu with Monte Carlo */ printf("Monte Carlo sampling ...\n"); fflush(NULL); avelnprior = avelnlike = avelnpost = avelnprlk2 = 0.0; memset(lnprior, 0, iters * sizeof(double)); memset(lnpost, 0, iters * sizeof(double)); memset(lnlike, 0, iters * sizeof(double)); for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, alpha_0 + nd, 1.0/(beta_0 + yt)); x[0][i] = musimj; lnprior[i] = + alpha_0 * log(beta_0) - lgamma(alpha_0) + (alpha_0-1.0)*log(musimj) - beta_0*musimj; lnlike[i] = nd*log(musimj) - musimj*yt; lnpost[i] = + (alpha_0 + nd)*log(beta_0+yt) - lgamma(alpha_0+nd) + (alpha_0+nd-1.0)*log(musimj) - musimj*(beta_0+yt); lnscore[i] = log(0.5*fabs( nd/musimj - yt + (alpha_0 - 1.0)/musimj - beta_0 )); //printf("\n%-d% 16.4f % 16.4f % 16.4f", i, lnprior[i], lnlike[i], lnpost[i]); avelnprior += lnprior[i]; avelnlike += lnlike[i]; avelnpost += lnpost[i]; avelnprlk2 += (lnprior[i] + lnlike[i]) * (lnprior[i] + lnlike[i]); avelnscore += lnscore[i]; } avelnprior /= iters; avelnlike /= iters; avelnpost /= iters; avelnprlk = avelnprior + avelnlike; avelnprlk2 /= iters; avelnscore /= iters; varlnpost = 0.0; for (i = 0; i < iters; ++i) { tmp = lnprior[i] + lnlike[i] - avelnprlk; varlnpost += tmp * tmp; } varlnpost /= iters; double explnprior = alpha_0 * log(beta_0) - lgamma(alpha_0) + (alpha_0-1.0) * (gsl_sf_psi(alpha_0 + nd) - log(beta_0+yt)) - (alpha_0+nd)*beta_0/(beta_0+yt); double explnlike = nd*(gsl_sf_psi(alpha_0 + nd) - log(beta_0+yt)) - (alpha_0+nd) * yt /(beta_0+yt); double explnpost = log(beta_0+yt) - lgamma(alpha_0+nd) + (alpha_0+nd-1.0)*gsl_sf_psi(alpha_0 + nd) -alpha_0 - nd; double marglik = 0.0; for (i = 0; i < dim; ++i) marglik += log(lambda_0+y[i]); marglik = + lgamma(lambda_0+nd) - lgamma(lambda_0) + lambda_0*log(lambda_0) - (lambda_0+nd)*log(lambda_0+yt); //double entlnpost = 0.5 * log(2.0 * M_PI * varlnpost * M_E); mcdat->avelnprior = avelnprior; mcdat->explnprior = explnprior; mcdat->avelnlike = avelnlike; mcdat->explnlike = explnlike; mcdat->avelnpost = avelnpost; mcdat->explnpost = explnpost; mcdat->avelnprlk = avelnprlk; mcdat->avelnprlk2 = avelnprlk2; mcdat->varlnpost = varlnpost; mcdat->marglik = marglik; //mcdat->entlnpost = entlnpost; mcdat->avelnscore = avelnscore; mcdat->dim = 1; mcdat->ndata = ndata*dim; printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_expo_uni.txt", x, iters, 1); } void MCExpoUniRef(MonteCarloDat *mcdat) { const gsl_rng *r2 = mcdat->r2; int i; double pi_avelnlike = 0.0; double pi_avelnpost = 0.0; double pi_varlnpost = 0.0; double musimj, lnposti, lnlikei, delta; /* Monte Carlo with reference priors, calculate exp(lnpost) and exp(lnlike) */ printf("Reference posterior Monte Carlo sampling ...\n"); fflush(NULL); for (i = 0; i < iters; ++i) { musimj = gsl_ran_gamma(r2, nd, 1.0/yt); lnlikei = nd*log(musimj) - musimj*yt; lnposti = nd*log(yt) - lgamma(nd) + (nd-1.0)*log(musimj) - musimj*yt; /* running mean and variance */ delta = lnposti - pi_avelnpost; pi_avelnpost += delta/(i+1); pi_varlnpost += delta*(lnposti - pi_avelnpost); pi_avelnlike += lnlikei; } double pi_explnlike = nd * (gsl_sf_psi(nd) - log(yt) - 1.0); //double pi_expexplnlike = nd * (gsl_sf_psi(nd) - log(nd) - 1.0); double pi_explnpost = log(yt) - lgamma(nd) + gsl_sf_psi(nd)*(nd-1.0) - nd; double pi_entlnpost = 0.5 * log(2.0 * M_PI * pi_varlnpost * M_E); //mcdat->pi_expexplnlike = pi_expexplnlike; mcdat->pi_explnlike = pi_explnlike; mcdat->pi_explnpost = pi_explnpost; mcdat->pi_avelnlike = pi_avelnlike/iters; mcdat->pi_avelnpost = pi_avelnpost; mcdat->pi_avenoprior = pi_avelnlike/iters - pi_avelnpost; mcdat->pi_varlnpost = pi_varlnpost/iters; mcdat->pi_dic = pi_avelnlike/iters - pi_varlnpost/iters; mcdat->pi_entlnpost = pi_entlnpost; mcdat->dim = 1; mcdat->ndata = ndata*dim; //printf("\n exp exp lnlike: %g\n\n", nd * gsl_sf_psi(ndata) - nd*log(ndata) - nd); printf("Monte Carlo done ...\n"); fflush(NULL); if (write_files == 1) WriteChain("mc_expo_uni_ref.txt", x, iters, 1); } void Usage(void) { printf("\n < BEGIN MARG > \n"); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" Usage: \n"); printf(" marg [options] \n\n"); printf(" -b burnin (as a fraction) \n"); printf(" -d # of dimensions in models \n"); printf(" -e exponential models \n"); printf(" -f write samples to file \n"); printf(" -g Gaussian models \n"); printf(" -H calculate Edgworth entropy of simulation \n"); printf(" -i # of samples or sampling iterations \n"); printf(" -l lambda, prior precision \n"); printf(" -n # of data points per dimension \n"); printf(" -p parallel simulation \n"); printf(" -s seed for random number generators \n"); printf(" -v version and info \n"); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" < END MARG > \n\n\n"); // printf(" %s< END THESEUS %s >%s \n\n\n", // tc_RED, VERSION, tc_NC); fflush(NULL); } void GetOpts(int argc, char *argv[]) { int option; /* get the options */ while ((option = getopt(argc, argv, "b:d:efgHi:l:m:n:ps:t:v")) != -1) { switch (option) { /* case 'P': sscanf(optarg, "%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf:%lf", &prior[0], &prior[1], &prior[2], &prior[3], &prior[4], &prior[5], &prior[6], &prior[7], &prior[8], &prior[9], &prior[10], &prior[11]); for (i = 0; i < dim; ++i) prior[i] *= 0.5; break; */ case 'b': burnin = (double) strtod(optarg, NULL); if (burnin > 0.0 && burnin < 1.0) burnin = 1.0 - burnin; else burnin = 0.5; break; case 'd': dim = (int) strtol(optarg, NULL, 10); break; case 'e': expo_model = 1; break; case 'f': write_files = 1; break; case 'g': gauss_model = 1; break; case 'H': entropy_calc = 1; break; case 'i': iters = (int) strtol(optarg, NULL, 10); break; case 'l': lambda_0 = (double) strtod(optarg, NULL); break; case 'n': ndata = (double) strtod(optarg, NULL); break; case 'p': parallel = 1; break; case 's': seed = (int) strtol(optarg, NULL, 10); break; case 't': thrdnum = (int) strtol(optarg, NULL, 10); break; case 'v': Version(); exit(EXIT_FAILURE); break; default: perror("\n\n ERROR"); fprintf(stderr, "\nBad option '-%c' \n", optopt); Usage(); exit(EXIT_FAILURE); break; } } } int main(int argc, char *argv[]) { int i; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; if (argc == 1) { Usage(); exit(EXIT_FAILURE); } GetOpts(argc, argv); //narguments = argc - optind; /* number of nonoption args */ argv += optind; /* now argv is set with first arg = argv[0] */ thrdnum = dim; SimData **simdata = malloc(thrdnum * sizeof(SimData *)); pthread_t *callThd = malloc(thrdnum * sizeof(pthread_t)); pthread_attr_t attr; pthread_attr_init(&attr); /* pthread_mutexattr_t mattr; */ /* pthread_mutexattr_init(&mattr); */ /* pthread_mutexattr_settype(&mattr, PTHREAD_MUTEX_ERRORCHECK); */ /* pthread_mutexattr_settype(&mattr, PTHREAD_MUTEX_NORMAL); */ /* pthread_attr_getstacksize (&attr, &stacksize); */ /* printf("\nDefault stack size = %d", (int) stacksize); */ pthread_attr_setdetachstate(&attr, PTHREAD_CREATE_JOINABLE); pthread_attr_setscope(&attr, PTHREAD_SCOPE_SYSTEM); for (i = 0; i < thrdnum; ++i) simdata[i] = malloc(sizeof(SimData)); nd = ndata * dim; gsl_rng_env_setup(); if (seed == 0) gsl_rng_default_seed = time(NULL); else gsl_rng_default_seed = seed; T = gsl_rng_ranlxd2; r2 = gsl_rng_alloc(T); //gsl_rng_set (r2, 1); cov = MatAlloc(dim, dim); lnpost = calloc(iters, sizeof(double)); lnlike = calloc(iters, sizeof(double)); lnprior = calloc(iters, sizeof(double)); lnscore = calloc(iters, sizeof(double)); h = calloc(iters, sizeof(double)); pave = calloc(dim, sizeof(double)); x = MatAlloc(dim, iters); data = calloc(dim, sizeof(double *)); for (i = 0; i < dim; ++i) data[i] = calloc(ndata, sizeof(double)); y = calloc(dim, sizeof(double)); x2 = calloc(dim, sizeof(double)); /************************************************************************************/ if (entropy_calc == 1) { double entropy; RandVec(x, dim, iters, r2); entropy = CalcEdgeworthVanHulleEntropy(x, dim, iters); printf("\n-d ln(n): %14.3f", -dim * log(ndata)); printf("\nentropy: %14.3f", entropy); printf ("\n\n"); fflush(NULL); exit(EXIT_SUCCESS); } /************************************************************************************/ if (parallel == 1) { //SimGaussPth(data, simdata, callThd, &attr, thrdnum); SimExpoPth(data, simdata, callThd, &attr, thrdnum); } else { //SimGauss(r2); SimExpo(r2); } CalcCumulants(); /************************************************************************************/ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nHierarchical gaussian model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); double phi_0 = 1.0 / lambda_0; MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; mcdat->lambda_0 = phi_0; mcdat->cov = cov; mcdat->pave = pave; GibbsGaussHierarch(mcdat); mcdat->lapmet = CalcLaplaceMetHier(mcdat); mcdat->edge_entropy = CalcEdgeworthVanHulleEntropy(x, dim, iters); mcdat->expmet = mcdat->avelnprior + mcdat->avelnlike + mcdat->edge_entropy; mcdat->hme = CalcHarmonicMean(mcdat, lnlike, iters); PrintMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ /* gaussian model */ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian model:\n"); fflush(NULL); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; mcdat->lambda_0 = lambda_0; mcdat->cov = cov; mcdat->pave = pave; MCGauss(mcdat); mcdat->lapmet = CalcLaplaceMet(mcdat); mcdat->edge_entropy = CalcEdgeworthVanHulleEntropy(x, dim, iters); mcdat->expmet = mcdat->avelnprior + mcdat->avelnlike + mcdat->edge_entropy; mcdat->hme = CalcHarmonicMean(mcdat, lnlike, iters); PrintMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian reference model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; MCGaussRef(mcdat); PrintRefMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ /* gaussian one-param model, unknown mu location parameter */ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian one-parameter model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; mcdat->lambda_0 = lambda_0; mcdat->cov = cov; mcdat->pave = pave; MCGaussUni(mcdat); mcdat->lapmet = CalcLaplaceMetUni(mcdat); mcdat->edge_entropy = CalcEdgeworthVanHulleEntropy(x, 1, iters); mcdat->expmet = mcdat->avelnprior + mcdat->avelnlike + mcdat->edge_entropy; mcdat->hme = CalcHarmonicMean(mcdat, lnlike, iters); PrintMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian reference one-parameter model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; MCGaussUniRef(mcdat); PrintRefMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ /* gaussian one-param model, known mu=0, unknown lambda precision parameter */ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian one-parameter precision model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; mcdat->lambda_0 = lambda_0; mcdat->cov = cov; mcdat->pave = pave; MCGaussPrecUni(mcdat); mcdat->lapmet = CalcLaplaceMetUni(mcdat); mcdat->edge_entropy = CalcEdgeworthVanHulleEntropy(x, 1, iters); mcdat->expmet = mcdat->avelnprior + mcdat->avelnlike + mcdat->edge_entropy; mcdat->hme = CalcHarmonicMean(mcdat, lnlike, iters); PrintMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ if (gauss_model == 1) { printf("\n************************************************************************************"); printf("\nGaussian reference one-parameter precision model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; MCGaussPrecUniRef(mcdat); PrintRefMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ /* Exponential model */ if (expo_model == 1) { printf("\n************************************************************************************"); printf("\nExponential model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; mcdat->lambda_0 = lambda_0; mcdat->cov = cov; mcdat->pave = pave; MCExpo(mcdat); mcdat->lapmet = CalcLaplaceMet(mcdat); mcdat->edge_entropy = CalcEdgeworthVanHulleEntropy(x, dim, iters); mcdat->expmet = mcdat->avelnprior + mcdat->avelnlike + mcdat->edge_entropy; mcdat->hme = CalcHarmonicMean(mcdat, lnlike, iters); PrintMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ if (expo_model == 1) { printf("\n************************************************************************************"); printf("\nExponential reference model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; MCExpoRef(mcdat); PrintRefMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ /* Exponential one-param model */ if (expo_model == 1) { printf("\n************************************************************************************"); printf("\nExponential one-parameter model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; mcdat->lambda_0 = lambda_0; mcdat->cov = cov; mcdat->pave = pave; MCExpoUni(mcdat); mcdat->lapmet = CalcLaplaceMetUni(mcdat); mcdat->edge_entropy = CalcEdgeworthVanHulleEntropy(x, 1, iters); mcdat->expmet = mcdat->avelnprior + mcdat->avelnlike + mcdat->edge_entropy; mcdat->hme = CalcHarmonicMean(mcdat, lnlike, iters); PrintMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ if (expo_model == 1) { printf("\n************************************************************************************"); printf("\nExponential reference one-parameter model:\n"); MonteCarloDat *mcdat = NULL; mcdat = malloc(sizeof (MonteCarloDat)); MonteCarloDatInit(mcdat); mcdat->r2 = r2; mcdat->iters = iters; MCExpoUniRef(mcdat); PrintRefMargEstimates(mcdat); free(mcdat); } /************************************************************************************/ // printf("\nwriting files ...\n\n"); printf("\n"); fflush(NULL); // fp = fopen("lnL.txt" ,"w"); // // for (i = 0; i < iters; ++i) // fprintf(fp, "%-12.3f\n", lnlike[i]); // // fprintf(fp, "\n\n"); // fclose(fp); /************************************************************************************/ for (i = 0; i < dim; ++i) free(data[i]); free(data); MatDestroy(&x); free(lnscore); free(lnpost); free(lnprior); free(h); free(pave); free(y); free(x2); MatDestroy(&cov); pthread_attr_destroy(&attr); for (i = 0; i < thrdnum; ++i) free(simdata[i]); free(simdata); free(callThd); gsl_rng_free(r2); r2 = NULL; exit(EXIT_SUCCESS); } theseus_src/msa.h000644 000765 000765 00000014736 12153671503 015464 0ustar00theobaltheobal000000 000000 #ifndef MSA_SEEN #define MSA_SEEN /*********************************************************************** * * * msa.c * * * * Copyright (C) 2003 Douglas L. Theobald * * * * msa.c is free software; you can redistribute it and/or modify * * it under the terms of the GNU General Public License as published * * by the Free Software Foundation; either version 2 of the License, * * or (at your option) any later version. * * * * msa.c is distributed in the hope that it will be useful, but * * WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * * General Public License for more details. * * * * You should have received a copy of the GNU General Public License * * along with msa.c in the file 'COPYING'; if not, write to the: * * * * Free Software Foundation, Inc., * * 59 Temple Place, Suite 330, * * Boston, MA 02111-1307 USA * * * * -/_|:|_|_\- * * Douglas Theobald * * Department of Chemistry and Biochemistry * * UCB 215 * * University of Colorado at Boulder * * Boulder, CO 80309-0215 * * * * theobal@colorado.edu * * dtheobald@hotmail.com * * * ***********************************************************************/ #include "DLTutils.h" #define MAXLINE 50 #define SEQ_NAME_LENGTH 8192 typedef struct { char filename[FILENAME_MAX]; /* MSA file name */ int distance; int allocnum; /* number of sequences allocated in the MSA */ int alloclen; /* allocated length of the alignment */ int seqnum; /* number of actual sequences in the MSA */ int seqlen; /* actual length of the alignment */ int *checksum; /* GCG/MSF-style sequence checksums */ int msachecksum; /* MSA checksum */ int *flag; /* external boolean flag */ int *flag2; /* private boolean flag for MSA functions */ char **seq; /* pointer to an array of sequences */ char **name; /* pointer to an array of the sequence names */ double **dist; /* pointer to array of distances */ } MSA; typedef struct { int arraynum; /* number of MSAs allocated in the MSAA */ int *flag; /* external boolean flag */ MSA **array; /* pointer to an array of the sequence names */ } MSAA; /* ////////////////////////////////////////////////////////////////////// */ MSA *getmsa(char *msafile_name); int isnexdist(char *msafile_name); int ismsf(char *msafile_name); MSA *MSAinit(void); void MSAalloc(MSA *msa, int seqnum, int alignment_len, int name_size); MSA *DISTalloc(MSA *msa); void DISTfree(MSA *msa); MSAA *MSAAalloc(int arraynum); void MSAfree(MSA **msa_ptr); void MSAAfree(MSAA **msas_ptr); /* ////////////////////////////////////////////////////////////////////// */ void MSAprint(MSA *); void MSAmultiprint(MSAA *msas); MSA *MSAcpy(MSA *msa1, MSA *msa2); MSA *MSAduplicate(MSA *msa); MSA *MSAduplicate_noflags(MSA *msa); MSA *MSAmult(MSA *msa, int multiply); MSA *MSAduplicate_empty(MSA *msa); int MSAseqeq(MSA *msa1, MSA *msa2, int *seq1, int *begin1, int *end1, int *seq2, int *begin2, int *end2); MSA *MSAdeldups(MSA *msa); MSA *MSAfixnamesphy(MSA *msa); MSA *MSAdelallgaps(MSA *msa, int begcol, int endcol, int logap, int upgap, double frac); MSA *MSAdelgap(MSA *msa); MSA *MSAmingap(MSA *msa); MSA *MSAmerge(MSAA *msas); void MSAcombine2(MSAA *msaa, int msa1_i, int msa2_i, int seq1_i, int seq2_i, int msao_i); /* ////////////////////////////////////////////////////////////////////// */ int GCGchecksum(MSA *msa, int seq); int GCGmultichecksum(MSA *msa); void reada2m(char *msafile_name, MSA *msa); void reada2m2(char *msafile_name, MSA *msa); void readaln(char *msafile_name, MSA *msa); void readnex(char *msafile_name, MSA *msa); void readnexd(char *msafile_name, MSA *msa); void nexus_dist(MSA *msa, char *filestr, int filesize, int format); int getvali(char *string, char *key, char delimiter, char **endptr); char * getvals(char *string, char *key, char delimiter, char **endptr); double getvald(char *string, char *key, char delimiter, char **endptr); char getvalc(char *string, char *key, char delimiter, char **endptr); void readphylip(char *msafile_name, MSA *msa); void readphylipd(char *msafile_name, MSA *msa); int phylip_dist_format(MSA *msa, char *filestr, int filesize); void phylip_dist(MSA *msa, char *filestr, int filesize, int format); void readmsf(char *msafile_name, MSA *msa); /* ////////////////////////////////////////////////////////////////////// */ void writea2m_seq(MSA *msa, int seqID, char *outfile_root); void writealn_seq(MSA *msa, int seqID, char *outfile_root); void writenex_seq(MSA *msa, int seqID, char *outfile_root); void writenexd(MSA *msa, char *outfile_root); void writea2m(MSA *msa, int begin, int window, char *outfile_root); void writealn(MSA *msa, int begin, int window, char *outfile_root); void writephylip(MSA *msa, int begin, int window, char *outfile_root); void writenex(MSA *msa, int begin, int window, char *outfile_root); void writepsib(MSA *msa, int begin, int window, char *outfile_root); void writefasta_explode(MSA *msa, int nfield); #endif theseus_src/._MultiPose.c000644 000765 000765 00000000253 12153671503 017022 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/MultiPose.c000644 000765 000765 00000301732 12153671503 016613 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include "Threads.h" #include "ProcGSLSVD.h" #include "ProcGSLSVDOcc.h" #include "qcprot.h" #include "MultiPose_local.h" #include "MultiPose.h" void SuperPose2Anchor(CdsArray *scratchA, CdsArray *baseA, char *anchorf_name) { double **anchormat = MatAlloc(3, 3); double *anchortrans = malloc(3 * sizeof(double)); double *tmpanchortrans = malloc(3 * sizeof(double)); double *trans = malloc(3 * sizeof(double)); double norm1, norm2, innprod; int i, j, anchor = 0; for (i = 0; i < baseA->cnum; ++i) { if (strncmp(anchorf_name, baseA->cds[i]->filename, FILENAME_MAX - 1) == 0) { anchor = i; break; } } SuperPose(scratchA->cds[anchor], baseA->cds[anchor], anchormat, anchortrans, &norm1, &norm2, &innprod); for (i = 0; i < baseA->cnum; ++i) { InvRotVec(tmpanchortrans, anchortrans, scratchA->cds[i]->matrix); for (j = 0; j < 3; ++j) scratchA->cds[i]->center[j] = scratchA->cds[i]->translation[j] = scratchA->cds[i]->center[j] - tmpanchortrans[j]; Mat3MultIp(scratchA->cds[i]->matrix, (const double **) anchormat); } for (j = 0; j < 3; ++j) scratchA->avecds->center[j] = scratchA->avecds->translation[j] = anchortrans[j]; Mat3Cpy(scratchA->avecds->matrix, (const double **) anchormat); free(trans); free(anchortrans); free(tmpanchortrans); MatDestroy(&anchormat); } /* static void */ /* CenMassWtHVarIp_old3D(Cds *cds, const double *wts, const double wtnorm, */ /* const double *mean, const double *var, const double precision) */ /* { */ /* int i; */ /* double tempx, tempy, tempz; */ /* double wti, wtsum; */ /* const double *x = (const double *) cds->x, */ /* *y = (const double *) cds->y, */ /* *z = (const double *) cds->z; */ /* */ /* tempx = tempy = tempz = wtsum = 0.0; */ /* for (i = 0; i < cds->vlen; ++i) */ /* { */ /* wti = wts[i]; */ /* wtsum += wti; */ /* tempx += (wti * x[i]); */ /* tempy += (wti * y[i]); */ /* tempz += (wti * z[i]); */ /* } */ /* */ /* if (wtsum < precision * wtnorm / var[0]) */ /* { */ /* */ /* cds->center[0] = - wtnorm * mean[0]; */ /* cds->center[1] = - wtnorm * mean[1]; */ /* cds->center[2] = - wtnorm * mean[2]; */ /* } */ /* else */ /* { */ /* cds->center[0] = (tempx - wtnorm*mean[0] / var[0]) / (wtsum + wtnorm / var[0]); */ /* cds->center[1] = (tempy - wtnorm*mean[1] / var[1]) / (wtsum + wtnorm / var[1]); */ /* cds->center[2] = (tempz - wtnorm*mean[2] / var[2]) / (wtsum + wtnorm / var[2]); */ /* } */ /* } */ /* For superimposing to an alignment, we don't need to weight by occupancy since we are using pseudo-coordinates here from the E-M expectation step */ /* static void */ /* CalcTranslations_old3D(CdsArray *scratchA, Algorithm *algo) */ /* { */ /* Cds **cds = scratchA->cds; */ /* int i, j, cnt; */ /* double chi2; */ /* */ /* if (algo->notrans == 0) */ /* { */ /* if (algo->htrans == 1 && algo->rounds > 1) */ /* { */ /* double logL, lvar, varsum; */ /* double *mean = malloc(3 * sizeof(double)); */ /* double *var = malloc(3 * sizeof(double)); */ /* double *trans = malloc(scratchA->cnum * sizeof(double)); */ /* */ /* varsum = FLT_MAX; */ /* cnt = 0; */ /* do */ /* { */ /* lvar = varsum; */ /* ++cnt; */ /* varsum = 0.0; */ /* for (j = 0; j < 3; ++j) */ /* { */ /* for (i = 0; i < scratchA->cnum; ++i) */ /* trans[i] = -cds[i]->center[j]; */ /* */ /* chi2 = normal_fit((const double *) trans, scratchA->cnum, &mean[j], &var[j], &logL); */ /* varsum += var[j]; */ /* */ /* fflush(NULL); */ /* } */ /* */ /* for (i = 0; i < scratchA->cnum; ++i) */ /* CenMassWtHVarIp(cds[i], scratchA->w, scratchA->stats->wtnorm, mean, var, algo->precision); */ /* break; */ /* } */ /* while(fabs(lvar - varsum)/varsum > algo->precision); */ /* */ /* scratchA->stats->htrans_ave = mean[0]; */ /* scratchA->stats->htrans_var = var[0]; */ /* scratchA->stats->htrans_chi2 = chi2; */ /* */ /* free(trans); */ /* free(var); */ /* free(mean); */ /* } */ /* else */ /* { */ /* for (i = 0; i < scratchA->cnum; ++i) */ /* { */ /* if (algo->covweight == 0) */ /* { */ /* if (algo->alignment == 1 && algo->rounds < 3) */ /* CenMassWtIpOcc(cds[i], scratchA->w); */ /* else */ /* CenMassWtIp(cds[i], scratchA->w); */ /* } */ /* else */ /* CenMassCov(cds[i], (const double **) scratchA->WtMat); */ /* } */ /* } */ /* } */ /* } */ static void CenMassWtHVarIp(Cds *cds, const double *wts, const double wtnorm, const double *mean, const double var, const double precision) { int i; double tempx, tempy, tempz; double wti, wtsum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; tempx = tempy = tempz = wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) { wti = wts[i]; wtsum += wti; tempx += (wti * x[i]); tempy += (wti * y[i]); tempz += (wti * z[i]); } /* printf("\nwtsum: %f wtnorm: %f", wtsum, wtnorm); */ /* printf("\n% f % f % f %f %f %f", tempx / wtsum, tempy / wtsum, tempz / wtsum, wtsum, wtnorm, wtnorm / var); */ printf("\nbefore: % f % f % f", cds->center[0], cds->center[1], cds->center[2]); if (var * wtsum < precision * wtnorm) { cds->center[0] = -mean[0]; cds->center[1] = -mean[1]; cds->center[2] = -mean[2]; } else { cds->center[0] = (tempx*var - wtnorm*mean[0]) / (wtsum*var + wtnorm); cds->center[1] = (tempy*var - wtnorm*mean[1]) / (wtsum*var + wtnorm); cds->center[2] = (tempz*var - wtnorm*mean[2]) / (wtsum*var + wtnorm); } printf("\nafter: % f % f % f", cds->center[0], cds->center[1], cds->center[2]); fflush(NULL); } void CalcTranslationsOp(CdsArray *scratchA, CdsArray *baseA, Algorithm *algo) { int i, j, cnt; double chi2; if (algo->notrans == 0) { if (algo->htrans == 1 && algo->rounds > 1) { double logL, lvar, varsum/* , chi2 */; double *mean = malloc(3 * sizeof(double)); double *var = malloc(3 * sizeof(double)); double *trans = malloc(scratchA->cnum * sizeof(double)); varsum = FLT_MAX; cnt = 0; do { lvar = varsum; ++cnt; varsum = 0.0; for (j = 0; j < 3; ++j) { for (i = 0; i < scratchA->cnum; ++i) trans[i] = -baseA->cds[i]->center[j]; chi2 = normal_fit((const double *) trans, scratchA->cnum, &mean[j], &var[j], &logL); varsum += var[j]; printf("\n %3d:%d chi2: %f mean: %f var: %f logL: %f wtnorm: %f", cnt, j, chi2, mean[j], var[j], logL, scratchA->stats->wtnorm); fflush(NULL); } printf("\n %3d: varsum:%f", cnt, varsum); for (i = 0; i < scratchA->cnum; ++i) CenMassWtHVarIp(baseA->cds[i], scratchA->w, scratchA->stats->wtnorm, mean, varsum, algo->precision); } while(fabs(lvar - varsum) > algo->precision * varsum); scratchA->stats->htrans_ave = mean[0]; scratchA->stats->htrans_var = varsum; scratchA->stats->htrans_chi2 = chi2; free(trans); free(var); free(mean); } else { for (i = 0; i < scratchA->cnum; ++i) { if (algo->covweight == 0) { if (algo->alignment == 1 && algo->rounds < 3) { CenMassWtIpOcc(baseA->cds[i], scratchA->w); } else { if (algo->commandeur == 1) CenMassWtIpEM(baseA->cds[i], scratchA->avecds, scratchA->w); else CenMassWtIp(baseA->cds[i], scratchA->w); } } else { CenMassCov(baseA->cds[i], (const double **) scratchA->WtMat); } //printf("\n********** cen[%d]: %f %f %f", i+1, baseA->cds[i]->center[0], baseA->cds[i]->center[1], baseA->cds[i]->center[2]); } } } // fflush(NULL); /* for (i = 0; i < scratchA->cnum; ++i) */ /* memcpy(scratchA->cds[i]->center, baseA->cds[i]->center, 3 * sizeof(double)); */ } void CalcTranslationsIp(CdsArray *scratchA, Algorithm *algo) { Cds **cds = scratchA->cds; int i, j, cnt; double chi2; if (algo->notrans == 0) { if (algo->htrans == 1 && algo->rounds > 1) { double logL, lvar, varsum/* , chi2 */; double *mean = malloc(3 * sizeof(double)); double *var = malloc(3 * sizeof(double)); double *trans = malloc(scratchA->cnum * sizeof(double)); varsum = FLT_MAX; cnt = 0; do { lvar = varsum; ++cnt; varsum = 0.0; for (j = 0; j < 3; ++j) { for (i = 0; i < scratchA->cnum; ++i) trans[i] = -cds[i]->center[j]; chi2 = normal_fit((const double *) trans, scratchA->cnum, &mean[j], &var[j], &logL); varsum += var[j]; printf("\n %3d:%d chi2: %f mean: %f var: %f logL: %f wtnorm: %f", cnt, j, chi2, mean[j], var[j], logL, scratchA->stats->wtnorm); fflush(NULL); } printf("\n %3d: varsum:%f", cnt, varsum); for (i = 0; i < scratchA->cnum; ++i) CenMassWtHVarIp(cds[i], scratchA->w, scratchA->stats->wtnorm, mean, varsum, algo->precision); break; /* iterating converges to singularities */ } while(fabs(lvar - varsum) > algo->precision * varsum); scratchA->stats->htrans_ave = mean[0]; scratchA->stats->htrans_var = varsum; scratchA->stats->htrans_chi2 = chi2; free(trans); free(var); free(mean); } else { for (i = 0; i < scratchA->cnum; ++i) { if (algo->covweight == 0) { /* if (algo->alignment == 1 && algo->rounds < 3) */ /* { */ /* CenMassWtIpOcc(scratchA->cds[i], scratchA->w); */ /* } */ /* else */ /* { */ if (algo->commandeur == 1) CenMassWtIpEM(scratchA->cds[i], scratchA->avecds, scratchA->w); else CenMassWtIp(scratchA->cds[i], scratchA->w); /* } */ } else { CenMassCov(scratchA->cds[i], (const double **) scratchA->WtMat); } } } } } void MatMultCdsMultMatDiag(Cds *outcds, const double **matK, const Cds *cds) { int i, k; const int vlen = cds->vlen; double **TmpMat = MatAlloc(vlen, 3); double matKik; for (i = 0; i < vlen; ++i) { for (k = 0; k < vlen; ++k) { matKik = matK[i][k]; TmpMat[i][0] += matKik * cds->x[k]; TmpMat[i][1] += matKik * cds->y[k]; TmpMat[i][2] += matKik * cds->z[k]; } } for (i = 0; i < vlen; ++i) { outcds->x[i] = TmpMat[i][0]; outcds->y[i] = TmpMat[i][1]; outcds->z[i] = TmpMat[i][2]; } MatDestroy(&TmpMat); } void MatMultCdsMultMat(Cds *outcds, const double **matK, const Cds *cds, const double **matD) { int i, k; const int vlen = cds->vlen; double **TmpMat = MatAlloc(vlen, 3); double matKik; double xi, yi, zi; for (i = 0; i < vlen; ++i) { for (k = 0; k < vlen; ++k) { matKik = matK[i][k]; TmpMat[i][0] += matKik * cds->x[k]; TmpMat[i][1] += matKik * cds->y[k]; TmpMat[i][2] += matKik * cds->z[k]; } } for (i = 0; i < vlen; ++i) { xi = TmpMat[i][0]; yi = TmpMat[i][1]; zi = TmpMat[i][2]; outcds->x[i] = xi * matD[0][0] + yi * matD[1][0] + zi * matD[2][0]; outcds->y[i] = xi * matD[0][1] + yi * matD[1][1] + zi * matD[2][1]; outcds->z[i] = xi * matD[0][2] + yi * matD[1][2] + zi * matD[2][2]; } MatDestroy(&TmpMat); } void MatDiagMultCdsMultMat(Cds *outcds, const double *diag, const Cds *cds, const double **matD) { int i; const int vlen = cds->vlen; double diagi; double xi, yi, zi; for (i = 0; i < vlen; ++i) { diagi = diag[i]; xi = diagi * cds->x[i]; yi = diagi * cds->y[i]; zi = diagi * cds->z[i]; outcds->x[i] = xi * matD[0][0] + yi * matD[1][0] + zi * matD[2][0]; outcds->y[i] = xi * matD[0][1] + yi * matD[1][1] + zi * matD[2][1]; outcds->z[i] = xi * matD[0][2] + yi * matD[1][2] + zi * matD[2][2]; } } void MatDiagMultCdsMultMatDiag(Cds *outcds, const double *wtK, const Cds *cds) { int i; double wtKi; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; for (i = 0; i < cds->vlen; ++i) { wtKi = wtK[i]; outcds->x[i] = wtKi * x[i]; outcds->y[i] = wtKi * y[i]; outcds->z[i] = wtKi * z[i]; } } double CalcRotations(CdsArray *cdsA) { Cds **cds = cdsA->cds; const Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; Cds *tcds = cdsA->tcds; double deviation = 0.0, deviation_sum = 0.0; int i; if (cdsA->algo->norot == 0) { if (cdsA->algo->method == 3) /* default */ { if (cdsA->algo->covweight == 1) { MatMultCdsMultMatDiag(tcds, (const double **) cdsA->WtMat, avecds); } else if (cdsA->algo->varweight == 1 || cdsA->algo->leastsquares == 1) { MatDiagMultCdsMultMatDiag(tcds, wts, avecds); } for (i = 0; i < cdsA->cnum; ++i) { if (cdsA->algo->tenberge == 1) { AveCdsTB(cdsA, i); MatDiagMultCdsMultMatDiag(tcds, wts, avecds); } /* note that the avecds are already multiplied by the weight matrices */ if (cdsA->algo->pu == 1) { double **qcpcds = MatAlloc(3, cds[i]->vlen); double **qcptcds = MatAlloc(3, cds[i]->vlen); size_t len = cds[i]->vlen * sizeof(double); memcpy(qcpcds[0], cds[i]->x, len); memcpy(qcpcds[1], cds[i]->y, len); memcpy(qcpcds[2], cds[i]->z, len); memcpy(qcptcds[0], tcds->x, len); memcpy(qcptcds[1], tcds->y, len); memcpy(qcptcds[2], tcds->z, len); deviation = CalcRMSDRotationalMatrix(qcpcds, qcptcds, cds[i]->vlen, &cds[i]->matrix[0][0], NULL); deviation = deviation * deviation * cds[i]->vlen; //printf("\nqcp deviation: %g", deviation); //MatPrint(cds[i]->matrix, 3); MatDestroy(&qcpcds); MatDestroy(&qcptcds); } else { /* deviation = Kabsch(cds[i], */ /* tcds, */ /* cds[i]->matrix, */ /* cdsA->tmpmat3a, */ /* cdsA->tmpmat3b, */ /* cdsA->tmpmat3c, */ /* cdsA->tmpvec3a); */ deviation = ProcGSLSVDvan(cds[i], tcds, cds[i]->matrix, cdsA->tmpmat3a, cdsA->tmpmat3b, cdsA->tmpmat3c, cdsA->tmpvec3a); //printf("\nSVD deviation: %g", deviation); //MatPrint(cds[i]->matrix, 3); } /* find global rmsd and average cds (both held in structure) */ cds[i]->wRMSD_from_mean = sqrt(deviation / (3 * cdsA->vlen)); deviation_sum += deviation; } } } return(deviation_sum); } /* This is the classic iterative (not eigendecomp) solution given by Gower 1975 and in Gower and Dijksterhuis 2004, Ch 9, page 113, Eqn 9.21 */ double CalcScaleFactors(CdsArray *cdsA) { Cds *cdsi = NULL; Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; double *wts = cdsA->w; int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double scaleprod, selfprod, innprod, norm, avecdstr, oldscale, factor; if (cdsA->algo->leastsquares == 1) { avecdstr = TrCdsInnerProd(avecds, vlen); norm = 0.0; for (i = 0; i < cnum; ++i) norm += TrCdsInnerProd(cds[i], vlen); } else if (cdsA->algo->varweight == 1) { avecdstr = TrCdsInnerProdWt(avecds, vlen, wts); norm = 0.0; for (i = 0; i < cnum; ++i) norm += TrCdsInnerProdWt(cds[i], vlen, wts); } else { norm = avecdstr = 1.0; } for (i = 0; i < vlen; ++i) wts[i] = 1.0 / cdsA->var[i]; scaleprod = 0.0; for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; oldscale = cdsi->scale; if (cdsA->algo->leastsquares == 1) { selfprod = TrCdsInnerProd(cdsi, vlen) / (oldscale * oldscale); innprod = TrCdsInnerProd2(cdsi, avecds, vlen) / oldscale; } else if (cdsA->algo->varweight == 1) { selfprod = TrCdsInnerProdWt(cdsi, vlen, wts) / (oldscale * oldscale); innprod = TrCdsInnerProdWt2(cdsi, avecds, vlen, wts) / oldscale-1.0; } else { innprod = selfprod = 1.0; } cdsi->scale = norm * innprod / (cnum * avecdstr * selfprod); cdsi->scale = (sqrt(innprod*innprod + 12.0 * (double) vlen * selfprod) + innprod) / (2.0 * selfprod); //cds[i]->scale = innprod / selfprod; scaleprod += log(cds[i]->scale); factor = cdsi->scale / oldscale; ScaleCds(cdsi, factor); printf("\nfactor[%3d] = %12.6e -- scale = %12.6e", i+1, factor, cdsi->scale); } scaleprod = exp(scaleprod / (double) cnum); double bsum = 0.0; for (i = 0; i < cnum; ++i) bsum += cdsA->cds[i]->scale; for (i = 0; i < cnum; ++i) printf("\nscale[%3d]: %12.6f", i+1, 15.5 * 30.0 * cdsA->cds[i]->scale / bsum); // for (i = 0; i < cnum; ++i) // cds[i]->scale /= scaleprod; return(scaleprod); } void ConstrainCovMat(CdsArray *cdsA) { int i, j; double tmpx, tmpy, tmpz; double lagrange, vari; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double *var = cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; lagrange = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { tmpx = cdsj->x[i] - avex[i]; vari = tmpx * tmpx; tmpy = cdsj->y[i] - avey[i]; vari += tmpy * tmpy; tmpz = cdsj->z[i] - avez[i]; vari += tmpz * tmpz; lagrange += vari / var[i]; } } lagrange = lagrange / (3.0 * cnum * vlen) - 1.0; if (lagrange < 0.0) lagrange = 0.0; printf("\nlagrange = % 12.6e", lagrange); for (i = 0; i < vlen; ++i) var[i] -= lagrange * (avex[i]*avex[i] + avey[i]*avey[i] + avez[i]*avez[i]) / (3.0 * cnum); } /* This is the unconstrained ML solution */ double CalcScaleFactorsML(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; Cds *cdsi = NULL; double *wts = cdsA->w; int i; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double bsum, scaleprod, phi, gamma, sigma2, oldscale, factor, nkd = 3.0 * cnum * vlen; // double var = cdsA->stats->var; CalcCovariances(cdsA); CalcWts(cdsA); scaleprod = 0.0; if (cdsA->algo->leastsquares == 1) { sigma2 = 0.0; for (i = 0; i < vlen; ++i) sigma2 += cdsA->var[i]; sigma2 /= (double) vlen; bsum = 1.0; printf("\nsigma2 = %12.6e \n", sigma2); for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; oldscale = cdsi->scale; phi = bsum * TrCdsInnerProd(cdsi, vlen) / (oldscale * oldscale); gamma = TrCdsInnerProd2(cdsi, avecds, vlen) / oldscale; cdsi->scale = (sqrt(gamma*gamma + 12.0 * vlen * sigma2 * phi) + gamma) / (2.0 * phi); scaleprod += log(cdsi->scale); factor = cdsi->scale / oldscale; ScaleCds(cdsi, factor); printf("\nfactor[%3d] = %12.6e -- scale = %12.6e", i+1, factor, cdsi->scale); } /* This is to verify that our implicit constraint is actually in effect. */ bsum = 0.0; for (i = 0; i < cnum; ++i) bsum += log(cdsA->cds[i]->scale); printf("\nblogsum = %12.6e", bsum); bsum = 0.0; for (i = 0; i < cnum; ++i) bsum += TrCdsInnerProd(cds[i], vlen) - TrCdsInnerProd2(cds[i], avecds, vlen); printf("\nbsum = %12.6e %12.6e % 12.6e", bsum/sigma2, nkd, bsum/sigma2 - nkd); //bsum = (bsum / (3.0 * cnum * vlen)) + 1.0; scaleprod = exp(scaleprod / (double) cnum); } else if (cdsA->algo->varweight == 1) { for (i = 0; i < vlen; ++i) wts[i] = 1.0 / cdsA->var[i]; double constraint = 0.0; for (i = 0; i < vlen; ++i) constraint += wts[i] * (avecds->x[i] * avecds->x[i] + avecds->y[i] * avecds->y[i] + avecds->z[i] * avecds->z[i]); constraint = constraint / (3.0 * vlen) + 1.0; printf("\nconstraint = % 12.6e", constraint); for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; oldscale = cdsi->scale; phi = constraint * TrCdsInnerProdWt(cdsi, vlen, wts) / (oldscale * oldscale); gamma = TrCdsInnerProdWt2(cdsi, avecds, vlen, wts) / oldscale; cdsi->scale = (sqrt(gamma*gamma + 12.0 * vlen * phi) + gamma) / (2.0 * phi); scaleprod += log(cdsi->scale); factor = cdsi->scale / oldscale; ScaleCds(cdsi, factor); printf("\nfactor[%3d] = %12.6e -- scale = %12.6e", i+1, factor, cdsi->scale); } /* This is to verify that our implicit constraint is actually in effect. */ bsum = 0.0; for (i = 0; i < cnum; ++i) bsum += TrCdsInnerProdWt(cds[i], vlen, wts) - TrCdsInnerProdWt2(cds[i], avecds, vlen, wts); printf("\nbsum = %12.6e %12.6e % 12.6e", bsum, nkd, bsum - nkd); double phisum = 0.0; for (i = 0; i < cnum; ++i) phisum += TrCdsInnerProdWt(cds[i], vlen, wts); double gammasum = 0.0; for (i = 0; i < cnum; ++i) gammasum +=TrCdsInnerProdWt2(cds[i], avecds, vlen, wts); printf("\nphisum, gammasum: % 12.6e % 12.6e % 12.6e", phisum, gammasum, 3.0*vlen); scaleprod = exp(scaleprod / (double) cnum); /* CalcRotations(cdsA); */ /* for (i = 0; i < cnum; ++i) */ /* RotateCdsIp(cds[i], (const double **) cds[i]->matrix); */ /* AveCds(cdsA); */ CalcCovariances(cdsA); //ConstrainCovMat(cdsA); CalcWts(cdsA); } else { gamma = phi = 1.0; for (i = 0; i < cnum; ++i) cds[i]->scale = 1.0; scaleprod = 1.0; } /* bsum = 0.0; */ /* for (i = 0; i < cnum; ++i) */ /* bsum += cdsA->cds[i]->scale; */ /* */ /* for (i = 0; i < cnum; ++i) */ /* printf("\nscale[%3d]: %12.6f", i+1, 15.5 * 30.0 * cdsA->cds[i]->scale / bsum); */ /* for (i = 0; i < cnum; ++i) */ /* cds[i]->scale /= scaleprod; */ return(scaleprod); } static void evallognormal(const double beta, const double phi, const double gamma, const double mu, const int vlen, const double lambda, double *fx, double *dfx) { *fx = phi * beta * beta - gamma * beta + log(beta)/mu - 3.0 * vlen - lambda; *dfx = 2.0 * beta * phi - gamma + 1.0 / (mu * beta); } static double NewtRaphScaleLogNorm(const double init, const double phi, const double gamma, const double mu, const int vlen, const double lambda, const double tol) { int i; double beta, fx, dfx; /* Use Newton-Raphson to find ML estimate of lognormally distributed scale factors. must find root of: F1 = = 0 where the first derivative with repect to the lognormal scale estimate x (dF1/dx) is: F1' = */ beta = init; for (i = 0; i < 200; ++i) { evallognormal(beta, phi, gamma, mu, vlen, lambda, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ beta -= (fx / dfx); /* Newton-Raphson correction */ } if (i == 200) beta = init; printf("\n init, beta: %10.5f %10.5f", init, beta); return(beta); } static double CalcMu(CdsArray *cdsA) { int i; const int cnum = cdsA->cnum; double logb, logbsum; logbsum = 0.0; for (i = 0; i < cnum; ++i) { logb = log(cdsA->cds[i]->scale); logbsum += logb*logb; } printf("\n logbsum: %10.5f", logbsum); return(0.5 * (sqrt(1.0 + 4.0 * logbsum / cnum) - 1.0)); } static double CalcTheta(CdsArray *cdsA) { int i; const int cnum = cdsA->cnum; double logb, logbsum; logbsum = 0.0; for (i = 0; i < cnum; ++i) { logb = log(cdsA->cds[i]->scale); logbsum += logb*logb; } return(logbsum / cnum); } double CalcScaleFactorsMLLogNorm(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *cdsi = NULL; Cds *avecds = cdsA->avecds; double *wts = cdsA->w; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double scaleprod, init, mu, theta, lambda, phi, gamma, sigma2, oldscale, factor; int i; double tol = cdsA->algo->precision; //double *variance = cdsA->var; scaleprod = 0.0; if (cdsA->algo->leastsquares == 1) { lambda = 0.0; for (i = 0; i < cnum; ++i) lambda += TrCdsInnerProd(cds[i], vlen) - TrCdsInnerProd2(cds[i], avecds, vlen); lambda = (lambda - 3.0 * vlen * cnum) / cnum; sigma2 = 0.0; for (i = 0; i < vlen; ++i) sigma2 += cdsA->var[i]; sigma2 /= (double) vlen; printf("\nsigma2 = %12.6e \n", sigma2); for (i = 0; i < cnum; ++i) { /* lambda = 0.0; */ /* for (j = 0; j < cnum; ++j) */ /* lambda += TrCdsInnerProd(cds[j], vlen) - TrCdsInnerProd2(cds[j], avecds, vlen); */ /* */ /* lambda = (lambda - 3.0 * vlen * cnum + cnum) / cnum; */ /* printf("\nlambda = %12.6e \n", lambda); */ lambda = 0.0; cdsi = cdsA->cds[i]; oldscale = cdsi->scale; phi = TrCdsInnerProd(cdsi, vlen) / (sigma2 * oldscale * oldscale); gamma = TrCdsInnerProd2(cdsi, avecds, vlen) / (sigma2 * oldscale); init = gamma / phi; mu = CalcMu(cdsA); theta = CalcTheta(cdsA); printf("\nmu = %12.6e \n", mu); printf("\ntheta = %12.6e \n", theta); cdsi->scale = NewtRaphScaleLogNorm(init, phi, gamma, mu, vlen, lambda, tol); //cdsi->scale = (sqrt(gamma*gamma + 12.0 * (double) vlen * sigma2 * phi) + gamma) / (2.0 * phi); scaleprod += log(cdsi->scale); factor = cdsi->scale / oldscale; ScaleCds(cdsi, factor); printf("\nfactor[%3d] = %12.6e -- scale = %12.6e", i+1, factor, cdsi->scale); } scaleprod = exp(scaleprod / (double) cnum); } else if (cdsA->algo->varweight == 1) { /* int j; */ /* lambda = 0.0; */ /* for (j = 0; j < cnum; ++j) */ /* lambda += TrCdsInnerProdWt(cds[j], vlen, wts) - TrCdsInnerProdWt2(cds[j], avecds, vlen, wts); */ /* */ /* lambda = (lambda - 3.0 * vlen * cnum) / cnum; */ /* printf("\nlambda = %12.6e \n", lambda); */ lambda = 0.0; for (i = 0; i < vlen; ++i) wts[i] = 1.0 / cdsA->var[i]; for (i = 0; i < cnum; ++i) { cdsi = cdsA->cds[i]; oldscale = cdsi->scale; phi = TrCdsInnerProdWt(cdsi, vlen, wts) / (oldscale * oldscale); gamma = TrCdsInnerProdWt2(cdsi, avecds, vlen, wts) / oldscale; if (cdsA->algo->rounds > 8) init = cdsi->scale; else init = gamma / phi; mu = CalcMu(cdsA); theta = CalcTheta(cdsA); printf("\nmu = %12.6e ", mu); printf("\ntheta = %12.6e ", theta); cdsi->scale = NewtRaphScaleLogNorm(init, phi, gamma, mu, vlen, lambda, tol); //cdsi->scale = (sqrt(gamma*gamma + 12.0 * (double) vlen * phi) + gamma) / (2.0 * phi); scaleprod += log(cdsi->scale); factor = cdsi->scale / oldscale; ScaleCds(cdsi, factor); printf("\nfactor[%3d] = %12.6e -- scale = %12.6e", i+1, factor, cdsi->scale); } } else { phi = gamma = 1.0; for (i = 0; i < cnum; ++i) cds[i]->scale = 1.0; scaleprod = 1.0; } double bsum = 0.0; for (i = 0; i < cnum; ++i) bsum += cdsA->cds[i]->scale; for (i = 0; i < cnum; ++i) printf("\nscale[%3d]: %12.6f", i+1, 15.5 * 30.0 * cdsA->cds[i]->scale / bsum); return(scaleprod); } /* */ double CalcScaleFactorsMLLog(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; int i, cnum = cdsA->cnum, vlen = cdsA->vlen; double scaleprod, selfprod, innprod, sigma2, theta; theta = 0.0; for (i = 0; i < cnum; ++i) theta += cds[i]->scale * cds[i]->scale; theta /= (double) cnum; CalcCovariances(cdsA); CalcWts(cdsA); sigma2 = 0.0; for (i = 0; i < vlen; ++i) sigma2 += cdsA->var[i]; sigma2 /= (double) vlen; printf("\nsigma2 = %12.6e \n", sigma2); scaleprod = 0.0; if (cdsA->algo->leastsquares == 1) { for (i = 0; i < cnum; ++i) { innprod = TrCdsInnerProd2(cds[i], avecds, vlen); selfprod = TrCdsInnerProd(cds[i], vlen); cds[i]->scale = (sqrt(innprod*innprod + 4.0 * (3.0 * (double) vlen - 1.0 - log(cds[i]->scale)/theta) * sigma2 * selfprod) + innprod) / (2.0 * selfprod); scaleprod += log(cds[i]->scale); } scaleprod = exp(scaleprod / (double) cnum); } else if (cdsA->algo->varweight == 1) { for (i = 0; i < cnum; ++i) { innprod = TrCdsInnerProdWt2(cds[i], avecds, vlen, wts); selfprod = TrCdsInnerProdWt(cds[i], vlen, wts); cds[i]->scale = (sqrt(innprod*innprod + 4.0 * (3.0 * (double) vlen - 1.0 - log(cds[i]->scale)/theta) * selfprod) + innprod) / (2.0 * selfprod); scaleprod += log(cds[i]->scale); } scaleprod = exp(scaleprod / (double) cnum); } else { innprod = selfprod = 1.0; for (i = 0; i < cnum; ++i) cds[i]->scale = 1.0; scaleprod = 1.0; } return(scaleprod); } /* This is the constrained ML solution, without the scale factor Jacobian in the PDF */ double CalcScaleFactorsMLConstr(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; int i, cnum = cdsA->cnum, vlen = cdsA->vlen; double scaleprod, selfprod, innprod, sigma2, trsig; double *varu = malloc(vlen * sizeof(double)); CalcCovariances(cdsA); memcpy(varu, cdsA->var, vlen); CalcWts(cdsA); sigma2 = 0.0; for (i = 0; i < vlen; ++i) sigma2 += cdsA->var[i]; sigma2 /= (double) vlen; printf("\nsigma2 = %12.6e \n", sigma2); scaleprod = 0.0; if (cdsA->algo->leastsquares == 1) { for (i = 0; i < cnum; ++i) { innprod = TrCdsInnerProd2(cds[i], avecds, vlen); selfprod = TrCdsInnerProd(cds[i], vlen); cds[i]->scale = (sqrt(innprod*innprod + 12.0 * (double) vlen * sigma2 * selfprod) + innprod) / (2.0 * selfprod); scaleprod += log(cds[i]->scale); } } else if (cdsA->algo->varweight == 1) { trsig = 0.0; for (i = 0; i < vlen; ++i) trsig += varu[i]/cdsA->var[i]; printf("\ntrsig = %12.6e \n", trsig); for (i = 0; i < cnum; ++i) { innprod = TrCdsInnerProdWt2(cds[i], avecds, vlen, wts); selfprod = TrCdsInnerProdWt(cds[i], vlen, wts); cds[i]->scale = (sqrt(innprod*innprod + 12.0 * trsig * selfprod) + innprod) / (2.0 * selfprod); scaleprod += log(cds[i]->scale); } } else { innprod = selfprod = 1.0; cds[i]->scale = 1.0; scaleprod += log(cds[i]->scale); } free(varu); return(exp(scaleprod / (double) cnum)); } /* This is the constrained ML solution, with (or without) the scale factor Jacobian in the PDF */ double CalcScaleFactorsMLGoodall(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; int i, cnum = cdsA->cnum, vlen = cdsA->vlen; double scaleprod, selfprod, innprod, sigma2; CalcCovariances(cdsA); CalcWts(cdsA); sigma2 = 0.0; for (i = 0; i < vlen; ++i) sigma2 += cdsA->var[i]; sigma2 /= (double) vlen; printf("\nsigma2 = %12.6e \n", sigma2); scaleprod = 0.0; for (i = 0; i < cnum; ++i) { if (cdsA->algo->leastsquares == 1) { innprod = TrCdsInnerProd2(cds[i], avecds, vlen); selfprod = TrCdsInnerProd(cds[i], vlen); } else if (cdsA->algo->varweight == 1) { innprod = TrCdsInnerProdWt2(cds[i], avecds, vlen, wts); selfprod = TrCdsInnerProdWt(cds[i], vlen, wts); } else { innprod = selfprod = 1.0; } cds[i]->scale = (sqrt(innprod*innprod + 12.0 * (double) vlen * sigma2 * selfprod) + innprod) / (2.0 * selfprod); scaleprod += log(cds[i]->scale); } return(exp(scaleprod / (double) cnum)); } /* constrained LS, so that \Prod_i^N scale_i = 1 */ double CalcScaleFactorsML2(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; int i, cnum = cdsA->cnum, vlen = cdsA->vlen; double scaleprod, selfprod, innprod; scaleprod = 1.0; for (i = 0; i < cnum; ++i) { if (cdsA->algo->leastsquares == 1) { innprod = TrCdsInnerProd2(cds[i], avecds, vlen); selfprod = TrCdsInnerProd(cds[i], vlen); } else if (cdsA->algo->varweight == 1) { innprod = TrCdsInnerProdWt2(cds[i], avecds, vlen, wts); selfprod = TrCdsInnerProdWt(cds[i], vlen, wts); } else { innprod = selfprod = 1.0; } cds[i]->scale = innprod / selfprod; scaleprod *= cds[i]->scale; } scaleprod = powf(scaleprod, 1.0 / (double) cnum); for (i = 0; i < cnum; ++i) cds[i]->scale /= scaleprod; return(scaleprod); } void ScaleCdsArray(CdsArray *cdsA) { Cds **cds = cdsA->cds; int i; for (i = 0; i < cdsA->cnum; ++i) { ScaleCds(cds[i], cds[i]->scale); printf("Scale[%3d]: %12.6f\n", i, cds[i]->scale); } } static void *CalcRot_pth(void *rotdata_ptr) { int i; double deviation = 0.0; RotData *rotdata = (RotData *) rotdata_ptr; Cds *cds; for (i = rotdata->start; i < rotdata->end; ++i) { cds = rotdata->cds[i]; /* note that the avecds are already multiplied by the weight matrices */ // deviation = CalcRMSDRotationalMatrix(cds, rotdata->tcds, cds->vlen, &cds->matrix[0][0], NULL); /* rotate the scratch cds with new rotation matrix */ RotateCdsIp(cds, (const double **) cds->matrix); /* find global rmsd and average cds (both held in structure) */ cds->wRMSD_from_mean = sqrt(deviation / (3 * rotdata->vlen)); } pthread_exit((void *) 0); } static double CalcRotations_pth(CdsArray *cdsA, RotData **rotdata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum) { Cds **cds = cdsA->cds; const Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; Cds *tcds = cdsA->tcds; double deviation_sum = 0.0; int i, rc = 0, incr; if (cdsA->algo->covweight == 1) { MatMultCdsMultMatDiag(tcds, (const double **) cdsA->WtMat, avecds); } else if (cdsA->algo->varweight == 1 || cdsA->algo->leastsquares == 1) { MatDiagMultCdsMultMatDiag(tcds, wts, avecds); } incr = cdsA->cnum / thrdnum; for (i = 0; i < thrdnum - 1; ++i) { rotdata[i]->cds = cds; rotdata[i]->tcds = tcds; rotdata[i]->start = i * incr; rotdata[i]->end = i*incr + incr; rotdata[i]->vlen = cdsA->vlen; rc = pthread_create(&callThd[i], attr, CalcRot_pth, (void *) rotdata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } rotdata[thrdnum - 1]->cds = cds; rotdata[thrdnum - 1]->tcds = tcds; rotdata[thrdnum - 1]->start = (thrdnum - 1) * incr; rotdata[thrdnum - 1]->end = cdsA->cnum; rotdata[thrdnum - 1]->vlen = cdsA->vlen; rc = pthread_create(&callThd[thrdnum - 1], attr, CalcRot_pth, (void *) rotdata[thrdnum - 1]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } for (i = 0; i < thrdnum; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } for (i = 0; i < cdsA->cnum; ++i) deviation_sum += 3 * cdsA->vlen * cds[i]->wRMSD_from_mean * cds[i]->wRMSD_from_mean; return(deviation_sum); } void HierarchVars(CdsArray *cdsA) { int i; double mean, mu, lambda, zeta, sigma; switch(cdsA->algo->hierarch) { case 0: break; /* Assuming a known shape param c, real ML-EM fit */ case 1: if (cdsA->algo->rounds > 4) InvGammaEMFixedCFitEvals(cdsA, 0.5, 1); else InvGammaEMFixedCFitEvals(cdsA, 0.5, 0); break; /* real ML-EM fit, fitting unknown b and c inverse gamma params (scale and shape, resp.) */ case 2: if (cdsA->algo->rounds > 4) InvGammaMLFitEvals(cdsA, 1); else InvGammaMLFitEvals(cdsA, 0); break; case 3: InvGammaFitEvalsBfact(cdsA, 1); break; case 4: /* This is the old approximate method, used in versions 1.0-1.1 */ /* inverse gamma fit of variances, excluding the smallest 3 */ /* This accounts for the fact that the smallest three eigenvalues of the covariance matrix are always zero, i.e. the covariance matrix is necessarily of rank vlen - 3 (or usually less, with inadequate amounts of data 3N-6). */ if (cdsA->algo->rounds > 4) InvGammaFitEvals(cdsA, 1); else InvGammaFitEvals(cdsA, 0); break; case 5: /* inverse gamma fit of variances, excluding the smallest 3 */ /* This accounts for the fact that the smallest three eigenvalues of the covariance matrix are always zero, i.e. the covariance matrix is necessarily of rank vlen - 3 (or usually less, with inadequate amounts of data 3N-6). __Bayesian Bernardo reference prior on the scale and shape params__. */ if (cdsA->algo->rounds > 4) InvGammaBayesFitEvals(cdsA, 1); else InvGammaBayesFitEvals(cdsA, 0); break; case 6: if (cdsA->algo->rounds > 4) InvGammaEMFixedC(cdsA, 0.5, 1); else InvGammaEMFixedC(cdsA, 0.5, 0); /* if (cdsA->algo->rounds > 4) */ /* InvGammaBayesFitEvals3(cdsA, 1); */ /* else */ /* InvGammaBayesFitEvals3(cdsA, 0); */ break; // case 7: // /* InvGammaFitVars_minc(cdsA, 1.0, 1); */ // if (cdsA->algo->rounds > 4) // InvGammaFitEvalsEq(cdsA, 1); // else // InvGammaFitEvalsEq(cdsA, 0); // // if (cdsA->algo->verbose != 0) // printf(" HierarchVars() chi2:%f\n", cdsA->stats->hierarch_chi2); // break; case 7: if (cdsA->algo->rounds > 4) InvGammaMLFixedCFitEvals(cdsA, cdsA->algo->minc, 1); else InvGammaMLFixedCFitEvals(cdsA, cdsA->algo->minc, 0); break; case 8: if (cdsA->algo->rounds > 4) InvGammaMLFixedCFitEvals(cdsA, 0.5, 1); else InvGammaMLFixedCFitEvals(cdsA, 0.5, 0); break; /* case 8: */ /* // InvGammaMMFitVars(cdsA, &b, &c); */ /* if (cdsA->algo->rounds > 4) */ /* InvGammaFitVars_minc(cdsA, cdsA->algo->minc, 1); */ /* else */ /* InvGammaFitVars_minc(cdsA, cdsA->algo->minc, 0); */ /* break; */ case 9: if (cdsA->algo->rounds > 4) InvGammaFitVars_fixed_c(cdsA, cdsA->algo->minc, 1); else InvGammaFitVars_fixed_c(cdsA, cdsA->algo->minc, 0); break; case 10: InvGammaFitVars_minc(cdsA, cdsA->algo->minc, 0); break; case 11: if (cdsA->algo->rounds > 4) InvGammaFitModeEvals(cdsA, 1); else InvGammaFitModeEvals(cdsA, 0); break; case 12: /* inverse gamma fit of variances, excluding the smallest 3 */ /* This accounts for the fact that the smallest three eigenvalues of the covariance matrix are always zero, i.e. the covariance matrix is necessarily of rank vlen - 3 (or usually less, with inadequate amounts of data 3N-6). No iterations */ InvGammaFitEvals(cdsA, 0); break; case 13: /* Bayesian diagonal Wishart prior (proportional to the identity mat) on the variances/covmat, assuming improper reference prior on the precision hyperparameter */ WishartFitVar(cdsA, 1); break; case 14: WishartFitVar2(cdsA, 1); // if (cdsA->algo->rounds > 4) // InvGammaBayesFitVars_fixed_c(cdsA, cdsA->algo->minc, 1); // else // InvGammaBayesFitVars_fixed_c(cdsA, cdsA->algo->minc, 0); // // if (cdsA->algo->verbose != 0) // printf(" HierarchVars() chi2:%f\n", cdsA->stats->hierarch_chi2); break; case 15: if (cdsA->algo->rounds >= 10) WishartAdjustVar(cdsA->var, cdsA->var, cdsA->vlen, cdsA->cnum, cdsA->stats->lsvar); break; case 16: if (cdsA->algo->rounds >= 10) ConjBayesAdjustVar(cdsA->var, cdsA->var, cdsA->vlen, cdsA->cnum, cdsA->stats->lsvar); break; case 17: /* inverse gamma fit of variances, excluding the smallest 3 */ /* This accounts for the fact that the smallest three eigenvalues of the covariance matrix are always zero, i.e. the covariance matrix is necessarily of rank vlen - 3 (or usually less, with inadequate amounts of data 3N-6). */ if (cdsA->algo->rounds > 4) InvGammaFitEvalsNoN(cdsA, 1); else InvGammaFitEvalsNoN(cdsA, 0); break; case 18: WishartAdjustVar(cdsA->var, cdsA->var, cdsA->vlen, cdsA->cnum, cdsA->algo->param[0]); break; case 19: WishartFitVar2(cdsA, 1); break; /* for (i = 0; i < cdsA->vlen; ++i) */ /* cdsA->var[i] = cdsA->CovMat[i][i]; */ /* cdsA->algo->covweight = 0; */ /* cdsA->algo->varweight = 1; */ /* InvGammaFitVars(cdsA, 1); */ /* cdsA->algo->covweight = 1; */ /* cdsA->algo->varweight = 0; */ /* CovMat2CorMat(cdsA->CovMat, cdsA->vlen); */ /* CorMat2CovMat(cdsA->CovMat, (const double *) cdsA->var, cdsA->vlen); */ /* break; */ case 20: /* ML fit of variances to a reciprocal inverse gaussian dist */ RecipInvGaussFitVars(cdsA, &mu, &lambda); RecipInvGaussAdjustVars(cdsA, mu, lambda); break; case 21: /* ML fit of variances to a lognorml distribution */ LognormalFitVars(cdsA, &zeta, &sigma); LognormalAdjustVars(cdsA, zeta, sigma); break; case 22: InvgaussFitVars(cdsA, &mean, &lambda); InvgaussAdjustVars(cdsA, zeta, sigma); break; case 30: /* inv gamma fit to eigenvalues of covariance mat, but only weighting by variances */ cdsA->algo->covweight = 1; cdsA->algo->varweight = 0; if (cdsA->algo->alignment == 1) CalcCovMatOcc(cdsA); else CalcCovMat(cdsA); InvGammaFitEvals(cdsA, 1); cdsA->algo->covweight = 0; cdsA->algo->varweight = 1; for (i = 0; i < cdsA->vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; break; case 31: /* inv gamma fit to eigenvalues of covariance mat, but only weighting by variances */ cdsA->algo->covweight = 1; cdsA->algo->varweight = 0; if (cdsA->algo->alignment == 1) CalcCovMatOcc(cdsA); else CalcCovMat(cdsA); InvGammaFitVars(cdsA, 0); /* no iterations */ cdsA->algo->covweight = 0; cdsA->algo->varweight = 1; for (i = 0; i < cdsA->vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; break; default: printf("\n ERROR: Bad -g option \"%d\" \n", cdsA->algo->hierarch); Usage(0); exit(EXIT_FAILURE); break; if (cdsA->algo->verbose != 0) printf(" HierarchVars() chi2:%f\n", cdsA->stats->hierarch_chi2); } if (cdsA->algo->lele5 == 1 && cdsA->algo->covweight != 0) { /* Correct Lele's 5-landmark testset covariance matrix (only two off-diags are non-zero) */ cdsA->CovMat[0][1] = 0.0; cdsA->CovMat[0][2] = 0.0; cdsA->CovMat[0][3] = 0.0; cdsA->CovMat[0][4] = 0.0; cdsA->CovMat[1][0] = 0.0; cdsA->CovMat[1][2] = 0.0; cdsA->CovMat[1][4] = 0.0; cdsA->CovMat[2][0] = 0.0; cdsA->CovMat[2][1] = 0.0; cdsA->CovMat[2][3] = 0.0; cdsA->CovMat[2][4] = 0.0; cdsA->CovMat[3][0] = 0.0; cdsA->CovMat[3][2] = 0.0; cdsA->CovMat[3][4] = 0.0; cdsA->CovMat[4][0] = 0.0; cdsA->CovMat[4][1] = 0.0; cdsA->CovMat[4][2] = 0.0; cdsA->CovMat[4][3] = 0.0; } } int CheckConvergenceInner(CdsArray *cdsA, const double precision) { Algorithm *algo = cdsA->algo; int i; if (algo->abort == 1) return(1); for (i = 0; i < cdsA->cnum; ++i) { if (TestIdentMat((const double **) cdsA->cds[i]->matrix, 3, precision) == 0) /* if (Mat3FrobEq((const double **) cdsA->cds[i]->last_matrix, (const double **) cdsA->cds[i]->matrix, precision) == 0) */ return(0); } return(1); } int CheckConvergenceOuter(CdsArray *cdsA, int round, const double precision) { Algorithm *algo = cdsA->algo; int i; if (round >= algo->iterations) return(1); if (algo->abort == 1) return(1); /* else if (algo->alignment == 1 && round < 10) */ /* return(0); */ else if (round > 6) { /* if (Mat3FrobEq((const double **) cdsA->cds[0]->matrix, (const double **) cdsA->cds[0]->last_matrix, algo->precision) == 0) */ /* return(1); */ /* else */ /* return(0); */ cdsA->stats->precision = 0.0; for (i = 0; i < cdsA->cnum; ++i) cdsA->stats->precision += FrobDiffNormIdentMat((const double **) cdsA->cds[i]->matrix, 3); cdsA->stats->precision /= cdsA->cnum; if (cdsA->stats->precision > precision) return(0); else return(1); } else return(0); } double SuperPoseArray2Orig(CdsArray *cdsA, CdsArray *targetA, double *sumdev) { int i, j; const int vlen = cdsA->vlen; const int cnum = cdsA->cnum; double *trans = malloc(3 * sizeof(double)); double norm1, norm2, innprod, fpe; Cds **cds = cdsA->cds; PDBCdsArray *pdbA; /* Superimpose originals on ML superimposed family, just to clean up any floating point problems due to extensive iteration, and to get the proper rotations & translations to apply to the original PDB cds. */ pdbA = PDBCdsArrayInit(); PDBCdsArrayAlloc(pdbA, cnum, vlen); for (i = 0; i < cnum; ++i) CopyCds2PDB(pdbA->cds[i], cds[i]); if (cdsA->algo->verbose == 1) { char *ca_name = mystrcat(cdsA->algo->rootname, "_MultiPose_CA.pdb"); WriteModelFile(pdbA, ca_name); free(ca_name); } *sumdev = fpe = 0.0; for (i = 0; i < cnum; ++i) { *sumdev += fabs(SuperPose(targetA->cds[i], cds[i], cds[i]->matrix, trans, &norm1, &norm2, &innprod)); fpe += fabs(norm1 - innprod)/innprod; for (j = 0; j < 3; ++j) cds[i]->center[j] = cds[i]->translation[j] = targetA->cds[i]->center[j] = targetA->cds[i]->translation[j] = -trans[j]; /* printf("\n new trans: %f %f %f", */ /* cds[i]->center[0], cds[i]->center[1], cds[i]->center[2]); */ } free(trans); PDBCdsArrayDestroy(&pdbA); *sumdev = sqrt(*sumdev / (cnum * vlen)); return(fpe / cnum); } double CalcInnProd(const Cds *cds1, const Cds *cds2) { int i; double innprod, tmpx, tmpy, tmpz; innprod = 0.0; for (i = 0; i < cds1->vlen; ++i) { tmpx = cds1->x[i] * cds2->x[i]; /* printf("\n% 8.3f %8.3f", cds1->x[i], cds2->x[i]); */ tmpy = cds1->y[i] * cds2->y[i]; tmpz = cds1->z[i] * cds2->z[i]; innprod += (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } return(innprod / cds1->vlen); } static void WriteInstModelFile(char *fext, CdsArray *cdsA) { int i; PDBCdsArray *mpA; mpA = PDBCdsArrayInit(); char *fext_name = NULL; PDBCdsArrayAlloc(mpA, cdsA->cnum, cdsA->vlen); for (i = 0; i < mpA->cnum; ++i) CopyCds2PDB(mpA->cds[i], cdsA->cds[i]); fext_name = mystrcat(cdsA->algo->rootname, fext); WriteTheseusModelFileNoStats(mpA, cdsA->algo, fext_name); free(fext_name); PDBCdsArrayDestroy(&mpA); } /* The real thing */ int MultiPose(CdsArray *baseA) { /* FILE *fp; */ int i, round, innerround; int slxn; /* index of random coord to select as first */ double frobnorm, sumdev, percent, lastpercent, logL, lastlogL, lastscale; double deviation_sum = 0.0; const int cnum = baseA->cnum; const int vlen = baseA->vlen; Algorithm *algo = NULL; Statistics *stats = NULL; Cds **cds = NULL; Cds *avecds = NULL; CdsArray *scratchA = NULL; /* working scratch array, also holds average cds, */ /* rotation matrices, translation and center vectors */ #if 0 //defined(__APPLE__) double starttime, endtime; double init, setup = 0.0, innerloop, exitloop; starttime = seconds(); #endif gsl_rng *r2 = NULL; const gsl_rng_type *T = NULL; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); /* for (i = 0; i < cnum; ++i) */ /* for (int j = 0; j < vlen; ++j) */ /* baseA->cds[i]->z[j] = 0.0; */ /* setup scratchA */ scratchA = CdsArrayInit(); CdsArrayAlloc(scratchA, cnum, vlen); CdsArraySetup(scratchA); baseA->scratchA = scratchA; /* duplicate baseA -- copy to scratchA */ CdsArrayCopy(scratchA, baseA); /* setup local aliases based on scratchA */ algo = scratchA->algo; stats = scratchA->stats; cds = scratchA->cds; avecds = scratchA->avecds; if (algo->covweight == 1) { SetupCovWeighting(scratchA); /* DLT debug */ SetupCovWeighting(baseA); /* DLT debug */ } memsetd(scratchA->w, 1.0, vlen); memsetd(baseA->w, 1.0, vlen); stats->hierarch_p1 = 1.0; stats->hierarch_p2 = 1.0; //algo->constant = 0.001; #if 0 //defined(__APPLE__) endtime = seconds(); init = (double) (endtime - starttime) / 0.001; starttime = seconds(); #endif /* Initialize the algorithm -- we need a centered mean structure as first guess */ /* determine a structure to use as the initial mean structure */ if (algo->embedave != 0 /*|| algo->alignment == 1*/) { printf(" Calculating distance matrix for embedding average ... \n"); fflush(NULL); CdsCopyAll(avecds, cds[0]); DistMatsAlloc(scratchA); if (algo->alignment == 1) CalcMLDistMatOcc(scratchA); else CalcMLDistMat(scratchA); printf(" Embedding average structure (ML) ... \n"); fflush(NULL); EmbedAveCds(scratchA); for (i = 0; i < vlen; ++i) avecds->resSeq[i] = i+1; // DistMatsDestroy(scratchA); // DLT debug FIX printf(" Finished embedding \n"); fflush(NULL); if (algo->write_file == 1) { char *embed_ave_name = mystrcat(algo->rootname, "_embed_ave.pdb"); WriteAveCdsFile(scratchA, embed_ave_name); free(embed_ave_name); } } else { //slxn = (int) (genrand_real2() * cnum); slxn = gsl_rng_uniform_int(r2, cnum); CdsCopyAll(avecds, baseA->cds[slxn]); } if (algo->notrans == 0) { CenMass(avecds); ApplyCenterIp(avecds); } if (algo->seed == 1) { CalcStats(scratchA); round = 10; } if (algo->bfact > 0) { for (i = 0; i < cnum; ++i) Bfacts2PrVars(scratchA, i); } //if (algo->alignment == 1) CalcDf(scratchA); if (algo->scale > 0) { //double fac, facsum = 0.0; for (i = 0; i < cnum; ++i) { //fac = genrand_real2() * 100.0; //facsum += fac; //printf("\nfac[%3d]: % 12.6f", i+1, fac); //ScaleCds(scratchA->cds[i], 1.0 / (i+1.0)); //ScaleCds(scratchA->cds[i], 1.0 / fac); //scratchA->cds[i]->scale = 1.0 / (i+1.0); } //printf("\nfacsum: %12.6f", facsum); } /* The EM algorithm */ /* The outer loop: (1) First calculates the translations (2) Does inner loop -- calc rotations and average till convergence (3) Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence when using a dimensional/axial covariance matrix */ round = 0; percent = lastpercent = 0.0; logL = lastlogL = lastscale = -DBL_MAX; while(1) { /* if (round % 62 == 0) */ /* printf("\n "); */ /* else */ /* putchar('.'); */ /* fflush(NULL); */ if (algo->nullrun == 1) break; lastlogL = logL; ++round; baseA->algo->rounds = algo->rounds = round; if (algo->verbose == 1) { printf("\n\n\nNew Outer Round:%3d ////////////////////////////////////////////////////////////", round); fflush(NULL); } /* Calculate the minimum variance empirically -- this is really just inherent floating point error */ if (round == 2 && algo->constant < 0.0) { SuperPoseArray2Orig(scratchA, baseA, &sumdev); algo->constant = sumdev * sumdev; /* printf("\n Minimum variance: %8.3e (sigma:%8.3e)", sumdev*sumdev, sumdev); */ /* fflush(NULL); */ } /* Find weighted center and translate all cds */ CalcTranslationsIp(scratchA, algo); //CalcTranslationsOp(scratchA, baseA, algo); for (i = 0; i < cnum; ++i) ApplyCenterIp(cds[i]); //ApplyCenterOp(cds[i], (const Cds *) baseA->cds[i]); /* save the translation vector for each coord in the array */ for (i = 0; i < cnum; ++i) memcpy(cds[i]->translation, cds[i]->center, 3 * sizeof(double)); /* when superimposing to an alignemnt, initially iterate unweighted LS for a few rounds */ //if (algo->alignment == 1 && round < 10) /* DLT debug -- I changed this just to find the LS answer first */ // memsetd(scratchA->w, 1.0, vlen); /* Inner loop: (1) Calc rotations given weights/weight matrices (2) Rotate cds with new rotations (3) Recalculate average Loops till convergence, holding constant the weights, variances, and covariances (and thus the translations too) */ innerround = 0; do { /* putchar('*'); */ /* fflush(NULL); */ ++innerround; algo->innerrounds += innerround; /* char *tempstr = malloc(512 * sizeof(char)); */ /* sprintf(tempstr, "_mp_%d.pdb", algo->innerrounds); */ /* WriteInstModelFile(tempstr, scratchA); */ /* free(tempstr); */ if (algo->verbose == 1) { printf("\n New Inner Round:%d \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\n", innerround); fflush(NULL); } /* save the old rotation matrices to test convergence at bottom of loop */ for (i = 0; i < cnum; ++i) MatCpySym(cds[i]->last_matrix, (const double **) cds[i]->matrix, 3); //////////////////////////////////////////////////////////////////////////////////////////////////// /* double *mytrans = malloc(3 * sizeof(double)); */ /* */ /* mytrans[0] = 20.0; mytrans[1] = 30.0; mytrans[2] = 40.0; */ /* */ /* TransCdsIp(cds[0], mytrans); */ /* CalcRotations(scratchA); */ /* */ /* printf("\nBefore[%d][%d]:", innerround, round); */ /* Mat3Print(cds[0]->matrix); */ /* */ /* mytrans[0] = -20.0; mytrans[1] = -30.0; mytrans[2] = -40.0; */ /* TransCdsIp(cds[0], mytrans); */ /* */ /* free(mytrans); */ /* find the optimal rotation matrices */ if (algo->alignment == 1 /* && (round == 1 || cnum == 2) */) deviation_sum = CalcRotationsOcc(scratchA); else deviation_sum = CalcRotations(scratchA); /* printf("\nAfter:"); */ /* Mat3Print(cds[0]->matrix); */ //////////////////////////////////////////////////////////////////////////////////////////////////// if (algo->verbose == 1 && innerround == 1) { frobnorm = 0.0; for (i = 0; i < cnum; ++i) /* frobnorm += MatFrobNorm((const double **) cds[i]->last_matrix, (const double **) cds[i]->matrix, 3, 3); */ frobnorm += FrobDiffNormIdentMat((const double **) cds[i]->matrix, 3); frobnorm /= cnum; printf("-----<<<<< %3d Frobenius Norm (Outer): % 8.3e //////////////////////////////\n", round, frobnorm); fflush(NULL); } if (innerround == 1 && CheckConvergenceOuter(scratchA, round, algo->precision) == 1) goto outsidetheloops; if (stats->precision > 0.0) percent = 100.0 * log(fabs(stats->precision))/log(algo->precision); else percent = 0.0; // if (percent > lastpercent) // { // lastpercent = percent; // printf(" %5.1f%%\n", percent); // /* printf("\n%e\n", stats->precision); */ // printf("\033[<1>A"); /* moves the cursor up one line */ // fflush(NULL); // } /* rotate the scratch cds with new rotation matrix */ for (i = 0; i < cnum; ++i) { RotateCdsIp(cds[i], (const double **) cds[i]->matrix); //printf("\n\nCds %d\n", i); //PrintCds(cds[i]); } if (algo->scale > 0) { lastscale = cds[0]->scale; double scaleprod; if (algo->scale == 1) scaleprod = CalcScaleFactorsML(scratchA); else if (algo->scale == 2) scaleprod = CalcScaleFactors(scratchA); else if (algo->scale == 3) scaleprod = CalcScaleFactorsMLLogNorm(scratchA); else scaleprod = 1.0; printf("\n%5d scaleprod = %12.6f\n", round, scaleprod); } /* find global rmsd and average cds (both held in structure) */ if (algo->noave == 0) { if (algo->alignment == 1) { AveCdsOcc(scratchA); EM_MissingCds(scratchA); //printf("\n\nAveCds\n"); //PrintCds(scratchA->avecds); } else { AveCds(scratchA); /* Calculate the ML estimate of a hierarchical mean, where the variance-weighted atoms are normally distributed with mean zero */ /* See pdbUtils.c */ /* double oldpsi = 0.0, psi = 0.0; */ /* int q; */ /* */ /* q = 0; */ /* do */ /* { */ /* oldpsi = psi; */ /* psi = HierAveCds(scratchA); */ /* //printf("\n psi[%d] = %e", q, psi); */ /* q++; */ /* } */ /* while(fabs(psi - oldpsi) > psi * algo->precision); */ } //PrintCds(scratchA->avecds); } if (algo->mbias == 1) UnbiasMean(scratchA); stats->wRMSD_from_mean = sqrt(deviation_sum / (3 * vlen * cnum)); if (algo->verbose == 1) { frobnorm = 0.0; for (i = 0; i < cnum; ++i) frobnorm += FrobDiffNormIdentMat((const double **) cds[i]->matrix, 3); frobnorm /= cnum; printf(" ----->>>>> %3d Frobenius Norm (Inner %d): % e\n", round, innerround, frobnorm); printf(" End Inner Round:%d \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\n", innerround); fflush(NULL); } if (algo->noinnerloop == 1) break; else if (innerround > 160) { putchar(','); fflush(NULL); break; } } //while(CheckConvergenceInner(scratchA, algo->precision) == 0 && // fabs(cds[0]->scale - lastscale) > cds[0]->scale * algo->precision); while(CheckConvergenceInner(scratchA, algo->precision) == 0); if (round < 10) { if (algo->alignment == 1) VarianceCdsOcc(scratchA); else VarianceCds(scratchA); stats->lsvar = stats->stddev * stats->stddev; } /* printf("\nvar = %10.5e", VarianceCdsOcc(scratchA)); */ /* printf("\nrmsd = %10.5e\n", CalcPRMSD(scratchA)); */ if (algo->instfile == 1) WriteInstModelFile("_inst.pdb", scratchA); /* Weighting by dimensional, axial Xi covariance matrix, here diagonal. */ /* Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence. */ CalcCovariances(scratchA); //if (algo->scale > 0) // ConstrainCovMat(scratchA); if (scratchA->algo->lele5 == 1) { /* Correct Lele's 5-landmark testset covariance matrix (only two off-diags are non-zero) */ scratchA->CovMat[0][1] = 0.0; scratchA->CovMat[0][2] = 0.0; scratchA->CovMat[0][3] = 0.0; scratchA->CovMat[0][4] = 0.0; scratchA->CovMat[1][0] = 0.0; scratchA->CovMat[1][2] = 0.0; scratchA->CovMat[1][4] = 0.0; scratchA->CovMat[2][0] = 0.0; scratchA->CovMat[2][1] = 0.0; scratchA->CovMat[2][3] = 0.0; scratchA->CovMat[2][4] = 0.0; scratchA->CovMat[3][0] = 0.0; scratchA->CovMat[3][2] = 0.0; scratchA->CovMat[3][4] = 0.0; scratchA->CovMat[4][0] = 0.0; scratchA->CovMat[4][1] = 0.0; scratchA->CovMat[4][2] = 0.0; scratchA->CovMat[4][3] = 0.0; } if (CheckZeroVariances(scratchA) == 1) { algo->varweight = 0; algo->covweight = 0; algo->leastsquares = 1; } /* calculate the weights/weight matrices */ /* and first the hierarchical adjustment */ CalcWts(scratchA); if (algo->printlogL == 1) { if (algo->leastsquares == 1) CalcNormResidualsLS(scratchA); else CalcNormResiduals(scratchA); logL = CalcLogL(scratchA); printf("----> %4d logL: % e % e <----\n", round, logL, logL - lastlogL); } if (algo->verbose == 1) { printf("END Outer Round:%3d ////////////////////////////////////////////////////////////\n\n", round); fflush(NULL); } } outsidetheloops: /* for (i = 0; i < cnum; ++i) */ /* printf("\ntrans [%3d]: %f %f %f", */ /* i+1, */ /* cds[i]->transsum[0], */ /* cds[i]->transsum[1], */ /* cds[i]->transsum[2]); */ if (algo->seed == 1) round -= 10; if (algo->bayes > 0) { #include "GibbsMet.h" printf(" Calculating Gibbs-Metropolis Bayesian superposition ... \n"); fflush(NULL); GibbsMet(scratchA); } #if 0 //defined(__APPLE__) endtime = seconds(); innerloop = (double) (endtime - starttime) / 0.001; starttime = seconds(); #endif printf(" Calculating statistics ... \n"); fflush(NULL); if (algo->instfile == 1) WriteInstModelFile("_inst_final.pdb", scratchA); /* fp = fopen("distcor.txt", "w"); if (scratchA->CovMat == NULL) scratchA->CovMat = MatAlloc(vlen, vlen); CalcCovMat(scratchA); DistMatsAlloc(cdsA); CalcMLDistMat(scratchA); for (i = 0; i < vlen; ++i) for (j = 0; j < i; ++j) fprintf(fp, "%6d % 10.3f % 8.3e\n", i-j, scratchA->Dij_matrix[i][j], scratchA->CovMat[i][j] / sqrt(scratchA->CovMat[i][i] * scratchA->CovMat[j][j])); fclose(fp); */ /* if (algo->weight == 200) */ /* unremlvar(scratchA); */ /* #include "internmat.h" */ /* AveCds(scratchA); */ /* CalcCovMat(scratchA); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "cov.mat"); */ /* for (i = 0; i < vlen; ++i) */ /* for (j = 0; j < vlen; ++j) */ /* scratchA->CovMat[i][j] -= internmat[i][j]; */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "covdiff.mat"); */ /* CovMat2CorMat(scratchA->CovMat, vlen); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "corr.mat"); */ /* memcpy(&scratchA->CovMat[0][0], &internmat[0][0], vlen * vlen * sizeof(double)); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "cov_true.mat"); */ /* CovMat2CorMat(scratchA->CovMat, vlen); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "corr_true.mat"); */ /* CovMatsDestroy(scratchA); */ /* DLT debug */ /* CovMatsDestroy(baseA); */ if (algo->covweight == 1 && (algo->write_file > 0 || algo->info != 0)) { double *evals = malloc(vlen * sizeof(double)); double **evecs = scratchA->tmpmatKK2; char *mp_cov_name = NULL; eigenvalsym((const double **) scratchA->CovMat, evals, evecs, vlen); /* VecPrint(evals, vlen); */ mp_cov_name = mystrcat(algo->rootname, "_mp_cov.mat"); PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, mp_cov_name); free(mp_cov_name); /* CovMat2CorMat(scratchA->CovMat, vlen); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, mystrcat(algo->rootname, "_cor.mat")); */ CalcPRMSD(scratchA); WriteInstModelFile("_mp.pdb", scratchA); free(evals); } { /* Write out a taxa distance matrix in NEXUS format */ #include "DistMat.h" DISTMAT *distmat = NULL; double sum; int j,k; int cnt; char num[32]; char *ptr = NULL; char *tree_name = NULL; distmat = DISTMATalloc(cnum); for (i = 0; i < cnum; ++i) { strcpy(distmat->taxa[i], cds[i]->filename); ptr = strrchr(distmat->taxa[i], '.'); if (ptr != NULL) *ptr = '\0'; sprintf(num, "_%d", i); strcat(distmat->taxa[i], num); } // for (i = 0; i < cnum; ++i) // { // for (j = 0; j <= i; ++j) // { // sum = 0.0; // for (k = 0; k < vlen; ++k) // sum += SqrCdsDistMahal2((const Cds *) cds[i], k, // (const Cds *) cds[j], k, // (const double) scratchA->w[k]); // // distmat->dist[i][j] = sqrt(sum); // } // } for (i = 0; i < cnum; ++i) { for (j = 0; j < i; ++j) { sum = 0.0; cnt = 0; for (k = 0; k < vlen; ++k) { if (cds[i]->o[k] > 0 && cds[j]->o[k] > 0) { cnt += scratchA->w[k]; sum += SqrCdsDistMahal2((const Cds *) cds[i], k, (const Cds *) cds[j], k, (const double) scratchA->w[k]); } } distmat->dist[i][j] = sqrt(sum/(3.0*cnt)); } } tree_name = mystrcat(algo->rootname, "_ML_tree.nxs"); print_NX_distmat(distmat, tree_name); // //double total = 0.0; // for (i = 0; i < cnum; ++i) // { // for (j = 0; j < i; ++j) // { // sum = 0.0; // for (k = 0; k < vlen; ++k) // sum += SqrCdsDist((const Cds *) cds[i], k, // (const Cds *) cds[j], k); // // distmat->dist[i][j] = sqrt(sum/vlen); // //total += sum/vlen; // } // } for (i = 0; i < cnum; ++i) { for (j = 0; j < i; ++j) { sum = 0.0; cnt = 0; for (k = 0; k < vlen; ++k) { if (cds[i]->o[k] > 0 && cds[j]->o[k] > 0) { ++cnt; sum += SqrCdsDist((const Cds *) cds[i], k, (const Cds *) cds[j], k); } } distmat->dist[i][j] = sqrt(sum/cnt); } } //printf("\nrmsd? %g\n", sqrt(total/((cnum*cnum- cnum)/2))); // verified same as paRMSD tree_name = mystrcat(algo->rootname, "_LS_tree.nxs"); print_NX_distmat(distmat, tree_name); if (tree_name != NULL) free(tree_name); DISTMATdestroy(&distmat); } CalcStats(scratchA); stats->fperr = SuperPoseArray2Orig(scratchA, baseA, &stats->minvar); if (algo->ssm == 1) { printf(" Calculating SSM ... \n"); fflush(NULL); #include "pdbSSM.h" SSM *ssm = SSMInit(); SSMAlloc(ssm, scratchA); //for (i=0; i < 2; ++i) SSMCalc(ssm, scratchA); printf(" Writing SSM ... \n"); fflush(NULL); WriteSSM(ssm); SSMDestroy(&ssm); } if (baseA->anchorf_name != NULL) /* orient entire family to a user-specified structure */ SuperPose2Anchor(scratchA, baseA, baseA->anchorf_name); else if (algo->princaxes == 1) /* orient the family perpendicular to principal axes of the average cds -- */ RotPrincAxes(scratchA); /* makes for nice viewing */ if (algo->write_file == 1) { char *transf_name = mystrcat(algo->rootname, "_transf2.txt"); WriteTransformations(scratchA, transf_name); free(transf_name); } if (algo->olve == 1 && algo->write_file == 1) { PDBCdsArray *olveA; printf(" Writing Olve's file ... \n"); fflush(NULL); olveA = PDBCdsArrayInit(); PDBCdsArrayAlloc(olveA, cnum, vlen); for (i = 0; i < cnum; ++i) CopyCds2PDB(olveA->cds[i], cds[i]); char *olve_name = mystrcat(algo->rootname, "_olve.pdb"); WriteOlveModelFile(olveA, algo, stats, olve_name); free(olve_name); PDBCdsArrayDestroy(&olveA); } CopyStats(baseA, scratchA); /* wRMSD_from_mean does not need 2 in denominator, since it is already from the average */ stats->wRMSD_from_mean = sqrt(deviation_sum / (double) (vlen * cnum)); #if 0 //defined(__APPLE__) endtime = seconds(); exitloop = (double) (endtime - starttime) / 0.001; if (algo->verbose == 1) { printf(" init setup inner loop exit loop \n"); printf(" %7.2f %7.2f %7.2f %7.2f (ms) \n", init, setup, innerloop, exitloop); fflush(NULL); } #endif CdsArrayDestroy(&scratchA); gsl_rng_free(r2); r2 = NULL; return(round); } int MultiPose_pth(CdsArray *baseA) { /* FILE *fp; */ int i, round, innerround; int slxn; /* index of random coord to select as first */ double frobnorm, sumdev, percent, lastpercent; double deviation_sum = 0.0; const int cnum = baseA->cnum; const int vlen = baseA->vlen; double *evals = malloc(3 * sizeof(double)); Algorithm *algo = NULL; Statistics *stats = NULL; Cds **cds = NULL; Cds *avecds = NULL; CdsArray *scratchA = NULL; const int thrdnum = baseA->algo->threads; RotData **rotdata = malloc(thrdnum * sizeof(RotData *)); AveData **avedata = malloc(thrdnum * sizeof(AveData *)); pthread_t *callThd = malloc(thrdnum * sizeof(pthread_t)); pthread_attr_t attr; #if 0 //defined(__APPLE__) double starttime, endtime; double init, setup = 0.0, innerloop, exitloop; starttime = seconds(); #endif gsl_rng *r2 = NULL; const gsl_rng_type *T = NULL; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); for (i = 0; i < thrdnum; ++i) { rotdata[i] = malloc(sizeof(RotData)); avedata[i] = malloc(sizeof(AveData)); } pthread_attr_init(&attr); /* pthread_attr_getstacksize (&attr, &stacksize); */ /* printf("\nDefault stack size = %d", (int) stacksize); */ pthread_attr_setdetachstate(&attr, PTHREAD_CREATE_JOINABLE); pthread_attr_setscope(&attr, PTHREAD_SCOPE_SYSTEM); /* if (baseA->algo->weight == 200) */ /* remlvar(baseA); */ /* setup scratchA */ scratchA = CdsArrayInit(); CdsArrayAlloc(scratchA, cnum, vlen); CdsArraySetup(scratchA); baseA->scratchA = scratchA; /* duplicate baseA -- copy to scratchA */ CdsArrayCopy(scratchA, baseA); /* setup local aliases based on scratchA */ algo = scratchA->algo; stats = scratchA->stats; cds = scratchA->cds; avecds = scratchA->avecds; SetupCovWeighting(scratchA); /* DLT debug */ SetupCovWeighting(baseA); /* DLT debug */ stats->hierarch_p1 = 1.0; stats->hierarch_p2 = 1.0; #if 0 //defined(__APPLE__) endtime = seconds(); init = (double) (endtime - starttime) / 0.001; starttime = seconds(); #endif if (algo->embedave != 0 /*|| algo->alignment == 1*/) // DLTIP { printf(" Calculating distance matrix for embedding average ... \n"); fflush(NULL); CdsCopyAll(avecds, cds[0]); DistMatsAlloc(scratchA); if (algo->alignment == 1) CalcMLDistMatOcc(scratchA); else CalcMLDistMat(scratchA); printf(" Embedding average structure (ML) ... \n"); fflush(NULL); EmbedAveCds(scratchA); for (i = 0; i < vlen; ++i) avecds->resSeq[i] = i+1; printf(" Finished embedding \n"); fflush(NULL); if (algo->write_file == 1) { char *embed_ave_name = mystrcat(algo->rootname, "_embed_ave.pdb"); WriteAveCdsFile(scratchA, embed_ave_name); free(embed_ave_name); } } else { //slxn = (int) (genrand_real2() * cnum); slxn = gsl_rng_uniform_int(r2, cnum); CdsCopyAll(avecds, baseA->cds[slxn]); } if (algo->notrans == 0) { CenMass(avecds); ApplyCenterIp(avecds); } if (algo->seed == 1) { CalcStats(scratchA); round = 10; } /* The outer loop: (1) First calculates the translations (2) Does inner loop -- calc rotations and average till convergence (3) Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence when using a dimensional/axial covariance matrix */ percent = lastpercent = 0.0; round = 0; while(1) { /* if (round % 62 == 0) */ /* printf(" \n"); */ /* else */ /* putchar('.'); */ /* fflush(NULL); */ if (algo->nullrun == 1) break; ++round; baseA->algo->rounds = algo->rounds = round; if (algo->verbose == 1) { printf("\n\n\nNew Outer Round:%3d ////////////////////////////////////////////////////////////", round); fflush(NULL); } /* Calculate the minimum variance empirically */ if (round == 2 && algo->constant < 0.0) { SuperPoseArray2Orig(scratchA, baseA, &sumdev); algo->constant = sumdev * sumdev; /* printf("\n Minimum variance: %8.3e (sigma:%8.3e)", sumdev*sumdev, sumdev); */ /* fflush(NULL); */ } /* Find weighted center and translate all cds */ CalcTranslationsIp(scratchA, algo); for (i = 0; i < cnum; ++i) ApplyCenterIp(cds[i]); /* save the translation vector for each coord in the array */ for (i = 0; i < cnum; ++i) memcpy(cds[i]->translation, cds[i]->center, 3 * sizeof(double)); /* when superimposing to an alignemnt, initially iterate into unwted LS for a few rounds */ // if (algo->alignment == 1 && round < 5) // memsetd(scratchA->w, 1.0, vlen); /* Inner loop: (1) Calc rotations given weights/weight matrices (2) Rotate cds with new rotations (3) Recalculate average Loops till convergence, holding constant the weights, variances, and covariances (and thus the translations too) */ innerround = 0; do { /* putchar('*'); */ /* fflush(NULL); */ ++innerround; algo->innerrounds += innerround; if (algo->verbose == 1) { printf("\n New Inner Round:%d \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\n", innerround); fflush(NULL); } /* save the old rotation matrices to test convergence at bottom of loop */ for (i = 0; i < cnum; ++i) MatCpySym(cds[i]->last_matrix, (const double **) cds[i]->matrix, 3); /* find the optimal rotation matrices */ if (algo->alignment == 1 /* && (round == 1 || cnum == 2) */) deviation_sum = CalcRotationsOcc(scratchA); else deviation_sum = CalcRotations_pth(scratchA, rotdata, callThd, &attr, thrdnum); if (algo->verbose == 1 && innerround == 1) { frobnorm = 0.0; for (i = 0; i < cnum; ++i) /* frobnorm += MatFrobNorm((const double **) cds[i]->last_matrix, (const double **) cds[i]->matrix, 3, 3); */ frobnorm += FrobDiffNormIdentMat((const double **) cds[i]->matrix, 3); frobnorm /= cnum; printf("-----<<<<< %3d Frobenius Norm (Outer): % 8.3e //////////////////////////////\n", round, frobnorm); fflush(NULL); } if (innerround == 1 && CheckConvergenceOuter(scratchA, round, algo->precision) == 1) goto outsidetheloops; if (stats->precision > 0.0) percent = 100.0 * log(fabs(stats->precision))/log(algo->precision); else percent = 0.0; if (percent > lastpercent) { lastpercent = percent; printf(" %5.1f%%\n", percent); /* printf("\n%e\n", stats->precision); */ printf("\033[<1>A"); /* moves the cursor up one line */ fflush(NULL); } /* find global rmsd and average cds (both held in structure) */ if (algo->noave == 0) { if (algo->alignment == 1) { AveCdsOcc(scratchA); EM_MissingCds(scratchA); /* PrintCds(scratchA->avecds); */ } else { AveCds_pth(scratchA, avedata, callThd, &attr, thrdnum); /* AveCds(scratchA); */ } } if (algo->mbias == 1) UnbiasMean(scratchA); stats->wRMSD_from_mean = sqrt(deviation_sum / (3 * vlen * cnum)); if (algo->verbose == 1) { frobnorm = 0.0; for (i = 0; i < cnum; ++i) frobnorm += FrobDiffNormIdentMat((const double **) cds[i]->matrix, 3); frobnorm /= cnum; printf(" ----->>>>> %3d Frobenius Norm (Inner %d): % e\n", round, innerround, frobnorm); printf(" End Inner Round:%d \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\n", innerround); fflush(NULL); } if (algo->noinnerloop == 1) break; else if (innerround > 160) { putchar(','); fflush(NULL); break; } } while(CheckConvergenceInner(scratchA, algo->precision) == 0); /* Weighting by dimensional, axial Xi covariance matrix, here diagonal. */ /* Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence. */ CalcCovariances(scratchA); /* calculate the weights/weight matrices */ CalcWts(scratchA); /* printf("\n----> logL: %e <----", CalcLogL(scratchA)); */ } outsidetheloops: if (algo->seed == 1) round -= 10; #if 0 //defined(__APPLE__) endtime = seconds(); innerloop = (double) (endtime - starttime) / 0.001; starttime = seconds(); #endif printf(" Calculating statistics ... \n"); fflush(NULL); /* fp = fopen("distcor.txt", "w"); if (scratchA->CovMat == NULL) scratchA->CovMat = MatAlloc(vlen, vlen); CalcCovMat(scratchA); DistMatsAlloc(cdsA); CalcMLDistMat(scratchA); for (i = 0; i < vlen; ++i) for (j = 0; j < i; ++j) fprintf(fp, "%6d % 10.3f % 8.3e\n", i-j, scratchA->Dij_matrix[i][j], scratchA->CovMat[i][j] / sqrt(scratchA->CovMat[i][i] * scratchA->CovMat[j][j])); fclose(fp); */ /* if (algo->weight == 200) */ /* unremlvar(scratchA); */ /* #include "internmat.h" */ /* AveCds(scratchA); */ /* CalcCovMat(scratchA); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "cov.mat"); */ /* for (i = 0; i < vlen; ++i) */ /* for (j = 0; j < vlen; ++j) */ /* scratchA->CovMat[i][j] -= internmat[i][j]; */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "covdiff.mat"); */ /* CovMat2CorMat(scratchA->CovMat, vlen); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "corr.mat"); */ /* memcpy(&scratchA->CovMat[0][0], &internmat[0][0], vlen * vlen * sizeof(double)); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "cov_true.mat"); */ /* CovMat2CorMat(scratchA->CovMat, vlen); */ /* PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, "corr_true.mat"); */ /* CovMatsDestroy(scratchA); */ /* DLT debug */ /* CovMatsDestroy(baseA); */ CalcStats(scratchA); stats->fperr = SuperPoseArray2Orig(scratchA, baseA, &stats->minvar); /* orient the family perpendicular to principal axes of the average cds -- makes for nice viewing */ if (baseA->anchorf_name != NULL) SuperPose2Anchor(scratchA, baseA, baseA->anchorf_name); else if (algo->princaxes == 1) RotPrincAxes(scratchA); if (algo->write_file == 1) { char *transf_name = mystrcat(algo->rootname, "_transf.txt"); WriteTransformations(scratchA, transf_name); free(transf_name); } if (algo->olve == 1 && algo->write_file == 1) { PDBCdsArray *olveA; printf(" Writing Olve's file ... \n"); fflush(NULL); olveA = PDBCdsArrayInit(); PDBCdsArrayAlloc(olveA, cnum, vlen); for (i = 0; i < cnum; ++i) CopyCds2PDB(olveA->cds[i], cds[i]); /* WriteTheseusModelFile(olveA, algo, stats, "theseus_olve.pdb"); */ char *olve_name = mystrcat(algo->rootname, "_olve.pdb"); WriteOlveModelFile(olveA, algo, stats, olve_name); free(olve_name); PDBCdsArrayDestroy(&olveA); } CopyStats(baseA, scratchA); /* wRMSD_from_mean does not need 2 in denominator, since it is already from the average */ stats->wRMSD_from_mean = sqrt(deviation_sum / (double) (vlen * cnum)); if (algo->write_file == 1) { char *cov_name = mystrcat(algo->rootname, "_cov.mat"); char *cor_name = mystrcat(algo->rootname, "_cor.mat"); CalcCovMat(scratchA); PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, cov_name); CovMat2CorMat(scratchA->CovMat, vlen); PrintCovMatGnuPlot((const double **) scratchA->CovMat, vlen, cor_name); free(cov_name); free(cor_name); } CdsArrayDestroy(&scratchA); free(evals); pthread_attr_destroy(&attr); for (i = 0; i < thrdnum; ++i) free(rotdata[i]); for (i = 0; i < thrdnum; ++i) free(avedata[i]); free(rotdata); free(avedata); free(callThd); #if 0 //defined(__APPLE__) endtime = seconds(); exitloop = (double) (endtime - starttime) / 0.001; if (algo->verbose == 1) { printf(" init setup inner loop exit loop \n"); printf(" %7.2f %7.2f %7.2f %7.2f (ms) \n", init, setup, innerloop, exitloop); fflush(NULL); } #endif gsl_rng_free(r2); r2 = NULL; return(round); } void RotPrincAxes(CdsArray *cdsA) { int i; double **x90z90 = MatAlloc(3,3); /* double x90[3][3] = {{ 1, 0, 0}, { 0, 0, 1}, { 0,-1, 0}}; */ /* double z90[3][3] = {{ 0, 1, 0}, {-1, 0, 0}, { 0, 0, 1}}; */ /* double x90z90[3][3] = {{ 0, 1, 0}, { 0, 0, 1}, { 1, 0, 0}}; */ /* this orients the least -> most variable axes along x, y, z respectively */ CalcCdsPrincAxes(cdsA->avecds, cdsA->avecds->matrix); memset(&x90z90[0][0], 0, 9 * sizeof(double)); x90z90[0][1] = x90z90[1][2] = x90z90[2][0] = 1.0; /* Rotate the family 90deg along x and then along z. This puts the most variable axis horizontal, the second most variable axis vertical, and the least variable in/out of screen. */ Mat3MultIp(cdsA->avecds->matrix, (const double **) x90z90); for (i = 0; i < cdsA->cnum; ++i) Mat3MultIp(cdsA->cds[i]->matrix, (const double **) cdsA->avecds->matrix); MatDestroy(&x90z90); } /* Calculates weights corresponding to the atomic, row-wise covariance matrix only */ void CalcWts(CdsArray *cdsA) { int i, j; Algorithm *algo = cdsA->algo; double *variance = cdsA->var; double *weight = cdsA->w; const int vlen = cdsA->vlen; if (algo->leastsquares != 0) { for (i = 0; i < vlen; ++i) weight[i] = 1.0; return; } if (algo->varweight != 0) { for (i = 0; i < vlen; ++i) if (variance[i] < algo->constant) variance[i] = algo->constant; HierarchVars(cdsA); for (i = 0; i < vlen; ++i) { if (variance[i] >= DBL_MAX) weight[i] = 0.0; else if (variance[i] == 0.0) weight[i] = 0.0; else weight[i] = 1.0 / variance[i]; } /* if (algo->alignment == 1) */ /* cdsA->stats->wtnorm = NormalizeWeightsOcc(weight, cdsA->avecds->o, vlen); */ /* else */ cdsA->stats->wtnorm = NormalizeWeights(weight, vlen); // for (i=0; icovweight != 0) { if (cdsA->algo->rounds < 5) { for (i = 0; i < vlen; ++i) for (j = 0; j < i; ++j) cdsA->CovMat[i][j] = cdsA->CovMat[j][i] = 0.0; } if (algo->hierarch != 0 && algo->rounds > 2) HierarchVars(cdsA); /* minimum variance boundary condition */ for (i = 0; i < vlen; ++i) if (cdsA->CovMat[i][i] < algo->constant) cdsA->CovMat[i][i] = algo->constant; /* CovInvWeightLAPACK(cdsA); */ /* pseudoinv_sym(cdsA->CovMat, cdsA->WtMat, vlen, DBL_MIN); */ InvSymEigenOp(cdsA->WtMat, (const double **) cdsA->CovMat, vlen, cdsA->tmpvecK, cdsA->tmpmatKK1, DBL_MIN); cdsA->stats->wtnorm = NormalizeCovMat(cdsA->WtMat, vlen); cdsA->stats->trace_inv_sigma = 0.0; for (i = 0; i < vlen; ++i) for (j = 0; j < vlen; ++j) cdsA->stats->trace_inv_sigma += cdsA->WtMat[i][j]; } } void CalcWtsFinal(CdsArray *cdsA) { int i; double *weight = cdsA->w; const double *variance = (const double *) cdsA->var; for (i = 0; i < cdsA->vlen; ++i) { if (variance[i] >= DBL_MAX) weight[i] = 0.0; else weight[i] = 1.0 / variance[i]; } NormalizeWeights(weight, cdsA->vlen); } double SuperPose(Cds *cds1, Cds *cds2, double **rotmat, double *trans, double *norm1, double *norm2, double *innprod) { const int vlen = cds1->vlen; double **tmpmat1 = MatAlloc(3, 3); double **tmpmat2 = MatAlloc(3, 3); double **tmpmat3 = MatAlloc(3, 3); double *tmpvec = malloc(3 * sizeof(double)); double *newtrans = malloc(3 * sizeof(double)); double *cen1 = calloc(3, sizeof(double)); double *cen2 = calloc(3, sizeof(double)); double sumdev; int i; CenMassOccVec(cds1, cen1); CenMassOccVec(cds2, cen2); NegTransCdsIp(cds1, cen1); NegTransCdsIp(cds2, cen2); sumdev = ProcGSLSVDvanOcc(cds1, cds2, rotmat, tmpmat1, tmpmat2, tmpmat3, tmpvec, norm1, norm2, innprod); if (sumdev > 1) { printf(" ERROR1111: -> sumdev: % 12.7e % 12.7e \n", 0.5 * sumdev / vlen, sqrt(fabs(0.5 * sumdev / vlen)) ); printf(" ERROR1111: Please report to dtheobald@brandeis.edu \n"); // PrintTheseusTag(); // exit(EXIT_FAILURE); } TransCdsIp(cds1, cen1); TransCdsIp(cds2, cen2); InvRotVec(newtrans, cen2, rotmat); /* printf("\n nt: %f %f %f", */ /* newtrans[0], newtrans[1], newtrans[2]); */ for (i = 0; i < 3; ++i) trans[i] = newtrans[i] - cen1[i]; MatDestroy(&tmpmat1); MatDestroy(&tmpmat2); MatDestroy(&tmpmat3); free(tmpvec); free(newtrans); free(cen1); free(cen2); return(sumdev); } theseus_src/MultiPose.h000644 000765 000765 00000003771 12153671503 016622 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MULTIPOSE_SEEN #define MULTIPOSE_SEEN #include "Cds.h" void SuperPose2Anchor(CdsArray *scratchA, CdsArray *baseA, char *anchorf_name); void CalcTranslationsIp(CdsArray *scratchA, Algorithm *algo); double CalcRotations(CdsArray *cdsA); double CalcScaleFactorsML(CdsArray *cdsA); double CalcScaleFactorsMLConstr(CdsArray *cdsA); double CalcScaleFactorsMLLogNorm(CdsArray *cdsA); double CalcScaleFactorsML2(CdsArray *cdsA); double CalcScaleFactorsMLGoodall(CdsArray *cdsA); double CalcScaleFactors(CdsArray *cdsA); void ScaleCdsArray(CdsArray *cdsA); int CheckConvergenceInner(CdsArray *cdsA, const double precision); int CheckConvergenceOuter(CdsArray *cdsA, int round, const double precision); double SuperPoseArray2Orig(CdsArray *cdsA, CdsArray *targetA, double *sumdev); void HierarchVars(CdsArray *cdsA); int MultiPose_pth(CdsArray *baseA); int MultiPose(CdsArray *baseA); void RotPrincAxes(CdsArray *cdsA); void SuperJack(CdsArray *baseA); void CalcWts(CdsArray *cdsA); void CalcWtsFinal(CdsArray *cdsA); double SuperPose(Cds *cds1, Cds *cds2, double **rotmat, double *trans, double *, double *, double *); #endif theseus_src/._MultiPose2MSA.c000644 000765 000765 00000000253 12153671503 017445 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/MultiPose2MSA.c000644 000765 000765 00000075337 12153671503 017247 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "Error.h" #include "lodmats.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "MultiPose2MSA.h" #include "ProcGSLSVD.h" #include "ProcGSLSVDOcc.h" #include "msa.h" static int range_selxn(int index, int *lower, int *upper, int range_num); static int atom_selxn(char *name, int mode); static const char atoms0[] = ":CA :C1*:C1'"; static const char atoms1[] = ":N :C :O :CA :"; static int atom_selxn(char *name, int mode) { switch(mode) { case 0: /* "CA :P " */ if (strstr(atoms0, name) != NULL) return (1); break; case 1: /* "N :C :O :CA :" */ if (strstr(atoms1, name) != NULL) return (1); break; } return (0); } static int range_selxn(int index, int *lower, int *upper, int range_num) { int i; for (i = 0; i < range_num; ++i) { if (index >= lower[i] && index <= upper[i] ) return (1); } return(0); } /* char aa3toaa1(char *aa3_s) { int index_i; index_i = (strstr(&aa3[0], aa3_s) - &aa3[0]) / 3; return (aa1[index_i]); } void aa1toaa3(char aa1_c, char *aa3_s) { int i, index_i; index_i = (strchr(&aa1[0], aa1_c) - &aa1[0]) * 3; for (i = 0; i < 3; ++i) aa3_s[i] = aa3[index_i + i]; aa3_s[3] = '\0'; } */ static void VerifyAlignmentVsPDBs(PDBCdsArray *pdbA, CdsArray *baseA, MSA *msa, const int atomsel, int *map) { int i, j, len, aalen; const int cnum = pdbA->cnum; const int seqlen = msa->seqlen; char *seq = NULL; for (i = 0; i < cnum; ++i) { seq = msa->seq[map[i]]; len = 0; for (j = 0; j < seqlen; ++j) if (seq[j] != '-') ++len; aalen = 0; for (j = 0; j < pdbA->cds[i]->vlen; ++j) if (atom_selxn(pdbA->cds[i]->name[j], atomsel) == 1 && (pdbA->cds[i]->altLoc[j] == ' ' || pdbA->cds[i]->altLoc[j] == 'A')) ++aalen; baseA->cds[i]->aalen = aalen; if (len != aalen) { fprintf(stderr, "\n\n ERROR1122: PDB file '%s' and sequence '%s' in '%s'", pdbA->cds[i]->filename, msa->name[map[i]], msa->filename); fprintf(stderr, "\n have different lengths (%d vs %d)\n\n", aalen, len); PrintTheseusTag(); exit(EXIT_FAILURE); } } } /* Dumps the indices from a multiple sequence alignment into the segID field of pdb cds 2010-10-12 */ void Align2segID(PDBCdsArray *pdbA) { int i, j, k; const int cnum = pdbA->cnum; int *map = pdbA->seq2pdb->map; MSA *msa = pdbA->seq2pdb->msa; char *seq = NULL; int resSeq = 0; char alnindex[5]; PDBCds *cdsi = NULL; for (i = 0; i < cnum; ++i) { cdsi = pdbA->cds[i]; k = 0; /* PDBCds index */ j = 0; /* MSA index */ seq = msa->seq[map[i]]; /* printf("\n\n%s\n%s", cdsi->filename, seq); */ for (j = 0, k = 0; j < msa->seqlen && k < cdsi->vlen; ++j) { if (seq[j] != '-') /* not a gap */ { resSeq = cdsi->resSeq[k]; sprintf(alnindex, "%04d", j+1); /* printf("\n%s %4d %4d %4d %4d %s", cdsi->segID[k], i, k, resSeq, cdsi->resSeq[k], alnindex); */ /* fflush(NULL); */ while(cdsi->resSeq[k] == resSeq) { strncpy(cdsi->segID[k], alnindex, 4); //printf("\n%s %4d %4d %s %4d %c %5d", cdsi->segID[k], i, k, alnindex, resSeq, seq[j], cdsi->vlen); //fflush(NULL); ++k; if (k >= cdsi->vlen) break; } } } } } /* Dumps the sqrt of the variance in the B-factor column of the pdb file, based on corresponding residues in the sequence alignment. 2010-10-12 */ void Align2Vars(PDBCdsArray *pdbA, CdsArray *cdsA) { int i, j, k, m; const int cnum = pdbA->cnum; int *map = pdbA->seq2pdb->map; MSA *msa = pdbA->seq2pdb->msa; char *seq = NULL; int resSeq = 0; PDBCds *cdsi = NULL; int *singletons = pdbA->seq2pdb->singletons; for (i = 0; i < cnum; ++i) for (j = 0; j < pdbA->cds[i]->vlen; ++j) pdbA->cds[i]->tempFactor[j] = 0.0; for (i = 0; i < cnum; ++i) { cdsi = pdbA->cds[i]; k = 0; /* PDBCds index */ j = 0; /* MSA index */ m = 0; /* cds variances index */ seq = msa->seq[map[i]]; /* printf("\n\n%s\n%s", cdsi->filename, seq); */ /* if we put "m < cdsA->vlen" in here also, we miss hanging singletons (at the end of a MSA). So we check that m is OK before accessing it. */ while (j < msa->seqlen && k < cdsi->vlen) { if (singletons[j] == 1) { if (seq[j] == '-') /* IS a gap */ { ++j; } else { resSeq = cdsi->resSeq[k]; /* printf("\n%s %4d %4d %4d %4d %s", cdsi->segID[k], i, k, resSeq, cdsi->resSeq[k], alnindex); */ /* fflush(NULL); */ while(cdsi->resSeq[k] == resSeq) { cdsi->tempFactor[k] = 0.0; ++k; if (k >= cdsi->vlen) break; } ++j; } } else { if (seq[j] != '-') /* NOT a gap */ { resSeq = cdsi->resSeq[k]; /* printf("\n%s %4d %4d %4d %4d %s", cdsi->segID[k], i, k, resSeq, cdsi->resSeq[k], alnindex); */ /* fflush(NULL); */ if (m < cdsA->vlen) { while(cdsi->resSeq[k] == resSeq) { cdsi->tempFactor[k] = sqrt(cdsA->var[m]); ++k; if (k >= cdsi->vlen) break; } } ++j; ++m; } else { ++j; ++m; } } } } } static Seq2PDB *GetMapFile(char *mapfile_name) { Seq2PDB *seq2pdb; FILE *mapfile = NULL; int i, numscanned, seqnum, maxseqnum; char line[FILENAME_MAX + 256]; int ch; seq2pdb = Seq2pdbInit(); mapfile = fopen(mapfile_name, "r"); if (mapfile == NULL) { fprintf(stderr, "\n ERROR691: cannot open alignment -> PDB mapping file \"%s\" \n", mapfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } maxseqnum = 0; while(1) { ch = getc(mapfile); if (ch == '#') while(ch != '\n') ch = getc(mapfile); if (ch == EOF || ch == '\n') ++maxseqnum; if (ch == EOF) break; } //printf("\nmaxseqnum:%d", maxseqnum); Seq2pdbAlloc(seq2pdb, maxseqnum); rewind(mapfile); for(i = 0, seqnum = 0; i < maxseqnum; ++i) { if (fgets(line, FILENAME_MAX + 256, mapfile) == NULL) break; if (line[0] == '#') continue; if (strlen(line) > 1) { numscanned = sscanf(line, "%s %s", seq2pdb->pdbfile_name[i], seq2pdb->seqname[i]); if (numscanned == 2) { ++seqnum; /* printf("\nline %d (len %d): %s", i, (int) strlen(line), line); */ } } } seq2pdb->seqnum = seqnum; fclose(mapfile); return(seq2pdb); } /* Constructs an integer vector that maps a Cds structure to a sequence name in the alignment */ /* First matches PDB filename to the PDB filename given in the mapfile. Every filename in the mapfile is associated with a sequence name of the same index. Then the fxn matches the sequence name in the mapfile with a sequence name in the alignment. Given these two matchings and the mapfile, the map[] vector can be constructed. Finally, given Cds i, then map[i] = k, where k is the index of the corresponding sequence in the MSA. NB: filename extensions are ignored. */ static void GetSeq2PDBMap(PDBCdsArray *pdbA, Seq2PDB *seq2pdb, MSA *msa) { int i, j, k, str1len, str2len, str3len, str4len; const int cnum = pdbA->cnum; char *filename_root = NULL; char *msaname_root = NULL; char *mapseqname_root = NULL; char *mappdbname_root = NULL; /* First set all flags in the MSA to 1, and later reset to 0 if the sequences have a corresponding PDB file. This allows for sequences in the MSA that aren't being superpositioned. */ for (i = 0; i < msa->seqnum; ++i) msa->flag[i] = 1; for (i = 0; i < cnum; ++i) { for (j = 0; j < seq2pdb->seqnum; ++j) { filename_root = getroot(pdbA->cds[i]->filename); mappdbname_root = getroot(seq2pdb->pdbfile_name[j]); mapseqname_root = getroot(seq2pdb->seqname[j]); str1len = strlen(filename_root); str2len = strlen(mappdbname_root); str3len = strlen(mapseqname_root); //printf("\ni:%3d j:%3d -- %s %s", i, j, filename_root, mappdbname_root); if ((strncmp(filename_root, mappdbname_root, str1len) == 0) && (str1len == str2len)) { for (k = 0; k < msa->seqnum; ++k) { msaname_root = getroot(msa->name[k]); str4len = strlen(msaname_root); //printf("\ni:%3d j:%3d k:%3d -- %s %s %s", i, j, k, filename_root, mapseqname_root, msaname_root); if ((strncmp(mapseqname_root, msaname_root, str3len) == 0) && (str3len == str4len)) /* now k (alignment) and i (pdb cds) match */ { //printf("\nMATCH"); pdbA->seq2pdb->map[i] = k; msa->flag[k] = 0; /* reset msa flag to 0 since this structure exists */ free(msaname_root); break; } fflush(NULL); free(msaname_root); } if (k == msa->seqnum) { fprintf(stderr, "\n ERROR_689: Sequence #%d (%s) in mapfile has no corresponding sequence in the alignment\n", j+1, seq2pdb->pdbfile_name[j]); PrintTheseusTag(); exit(EXIT_FAILURE); } free(filename_root); free(mappdbname_root); free(mapseqname_root); break; } free(filename_root); free(mappdbname_root); free(mapseqname_root); } if (j == seq2pdb->seqnum) { fprintf(stderr, "\n ERROR_690: PDB file #%d (%s) has no corresponding sequence in the alignment\n", i+1, pdbA->cds[i]->filename); PrintTheseusTag(); exit(EXIT_FAILURE); } } } /* Same as above, but no mapfile needed as we assume that the sequence names and PDB file names are identical */ static void DefaultSeq2PDBMap(PDBCdsArray *pdbA, Seq2PDB *seq2pdb, MSA *msa) { int i, j; const int cnum = pdbA->cnum; char filename_root[FILENAME_MAX], msaname_root[FILENAME_MAX]; /* First set all flags in the MSA to 1, and later reset to 0 if the sequences have a corresponding PDB file. This allows for sequences in the MSA that aren't being superpositioned. */ for (i = 0; i < msa->seqnum; ++i) msa->flag[i] = 1; for (i = 0; i < cnum; ++i) { for (j = 0; j < msa->seqnum; ++j) { strncpy(filename_root, getroot(pdbA->cds[i]->filename), strlen(pdbA->cds[i]->filename)+1); strncpy(msaname_root, getroot(msa->name[j]), strlen(msa->name[j])+1); if (strncmp(filename_root, msaname_root, FILENAME_MAX) == 0) { seq2pdb->map[i] = j; /* now j (alignment) and i (pdb cds) match */ msa->flag[j] = 0; /* reset msa flag to 0 since this structure exists */ break; } } if (j == msa->seqnum) { fprintf(stderr, "\n ERROR690: PDB file #%d (%s) has no corresponding sequence in the alignment\n", i+1, pdbA->cds[i]->filename); PrintTheseusTag(); exit(EXIT_FAILURE); } } } /* check for singletons, i.e. columns with only one non-gap residue */ static void GetSingletons(int *singletons, MSA *msa) { int i, j, count; for (i = 0; i < msa->seqlen; ++i) { count = 0; for (j = 0; j < msa->seqnum; ++j) { /* The flag for each sequence was set/unset in GetSeq2PDBMap() or DefaultSeq2PDBMap() If flag is set to 1, we ignore it (because it has no PDB structural counterpart) */ if (msa->seq[j][i] != '-' && msa->flag[j] == 0) ++count; } /* This flags all columns that have either only one or NO residues, and both need to be excluded from the superposition */ if (count == 1 || count == 0) singletons[i] = 1; else singletons[i] = 0; } } /* check for ubiqs, i.e. columns with no gaps */ static void GetUbiqs(int *ubiqs, MSA *msa) { int i, j, count; for (i = 0; i < msa->seqlen; ++i) { count = 0; for (j = 0; j < msa->seqnum; ++j) { /* The flag for each sequence was set/unset in GetSeq2PDBMap() or DefaultSeq2PDBMap() If flag is set to 1, we ignore it (because it has no PDB structural counterpart) */ if (msa->seq[j][i] == '-' && msa->flag[j] == 0) ++count; } //printf("\ncount[%d] = %d\n", i, count); /* if ANY gaps were counted, set flag. NOTE that this does not do anything for the other flags -- they are the same as when ubiqs was passed */ if (count > 0) ubiqs[i] = 1; } } static void GetCdsFrAlignment(PDBCdsArray *pdbA, CdsArray *baseA, Seq2PDB *seq2pdb, MSA *msa, const int vlen, const int alignlen, int *singletons) { int j, k, m, n, p, q; const int cnum = pdbA->cnum; int *map = seq2pdb->map; int *upper = pdbA->upper; /* arrays of ints holding the upper and lower range bounds */ int *lower = pdbA->lower; int range_num = pdbA->range_num; for (j = 0; j < cnum; ++j) { k = map[j]; m = n = p = 0; while(m < pdbA->cds[j]->vlen && n < vlen && p < alignlen) { /* m = PDB length */ /* n = baseA cds length */ /* p = sequence alignment length */ /* k = sequence index */ /* j = pdb and baseA cds index */ /* printf("\n1 n:%d(%d) atomname:pdbA->cds[%d]->name[%d] %s", */ /* n, alignlen, j, m, pdbA->cds[j]->name[m]); */ /* fflush(NULL); */ /* if (j == cnum - 1) */ /* printf("\naltLoc:%c", pdbA->cds[j]->altLoc[m]); */ if (atom_selxn(pdbA->cds[j]->name[m], baseA->algo->atoms) == 1 && (pdbA->cds[j]->altLoc[m] == ' ' || pdbA->cds[j]->altLoc[m] == 'A')) { /* printf("\n1 m:%d(%d) msa->seq[%d(%d)][%d(%d)] = %c", */ /* m, pdbA->cds[j]->vlen, k, cnum, n, alignlen, msa->seq[k][n]); */ /* fflush(NULL); */ if (range_selxn(p, lower, upper, range_num) == 1 - baseA->algo->revsel && /* in-range, or out-of-range if revsel == 1 */ singletons[p] == 0) /* not a singleton */ { if (msa->seq[k][p] != '-') /* not a gap */ { strncpy(baseA->cds[j]->resName[n], pdbA->cds[j]->resName[m], 3); baseA->cds[j]->chainID[n] = pdbA->cds[j]->chainID[m]; baseA->cds[j]->resSeq[n] = pdbA->cds[j]->resSeq[m]; baseA->cds[j]->x[n] = pdbA->cds[j]->x[m]; baseA->cds[j]->y[n] = pdbA->cds[j]->y[m]; baseA->cds[j]->z[n] = pdbA->cds[j]->z[m]; baseA->cds[j]->o[n] = 1.0; baseA->cds[j]->b[n] = pdbA->cds[j]->tempFactor[m]; ++m; ++n; } else /* is a gap */ { strncpy(baseA->cds[j]->resName[n], "GAP", 3); baseA->cds[j]->chainID[n] = pdbA->cds[j]->chainID[m]; baseA->cds[j]->resSeq[n] = 0; baseA->cds[j]->x[n] = 0.0; baseA->cds[j]->y[n] = 0.0; baseA->cds[j]->z[n] = 0.0; baseA->cds[j]->o[n] = 0.0; baseA->cds[j]->b[n] = 99.99; ++n; } } else /* out of range */ { if (msa->seq[k][p] != '-') /* not a gap */ { ++m; } } ++p; /* if (j == cnum-1) */ /* printf("\n2 m:%d(%d) msa->seq[%d(%d)][%d(%d)] = %c", */ /* m, pdbA->cds[j]->vlen, k, cnum, n, alignlen, msa->seq[k][n]); */ /* fflush(NULL); */ } else /* not the proper atom slxn */ { ++m; } /* if (j == cnum-1) */ /* printf("\n2 n:%d(%d) atomname:pdbA->cds[%d]->name[%d] %s", */ /* n, alignlen, j, m, pdbA->cds[j]->name[m]); */ /* fflush(NULL); */ } /*******************************************************************************************/ /* if the end of the PDB is before the end of the alignment */ if (n < vlen && m != 0 && n != 0) { /* printf("\nHere: m:%4d n:%4d p:%4d j:%4d -- %4d %4d %4d %4d", */ /* m, n, p, j, pdbA->cds[j]->vlen, vlen, alignlen, cnum); */ for (q = n; q < vlen; ++q) { strncpy(baseA->cds[j]->resName[q], "GAP", 3); baseA->cds[j]->chainID[q] = pdbA->cds[j]->chainID[m-1]; baseA->cds[j]->resSeq[q] = 0; baseA->cds[j]->x[q] = 0.0; baseA->cds[j]->y[q] = 0.0; baseA->cds[j]->z[q] = 0.0; baseA->cds[j]->o[q] = 0.0; baseA->cds[j]->b[q] = 66.66; } } } } static int ParseSelxns(PDBCdsArray *pdbA, char *selection, const int alignlen, int *singletons, const int revsel) { int i, j, singleton_cnt; int selxn_len, vlen; char **endptr = NULL; char **selections = NULL; /* an array of pdbA->range_num strings to hold each range selection */ char delims[] = ":"; if (selection != NULL) { selxn_len = strlen(selection); pdbA->range_num = 1; for(i = 0; i < selxn_len; ++i) { if (selection[i] == ':') ++(pdbA->range_num); } selections = (char **) calloc(pdbA->range_num, sizeof(char *)); pdbA->lower = (int *) calloc(pdbA->range_num, sizeof(int)); pdbA->upper = (int *) calloc(pdbA->range_num, sizeof(int)); if (selections == NULL || pdbA->lower == NULL || pdbA->upper == NULL) { perror("\n ERROR"); fprintf(stderr, " ERROR: could not allocate memory for selections in GetCdsSelection(). \n\n"); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < pdbA->range_num; ++i) { selections[i] = (char *) calloc(128, sizeof(char)); if (selections[i] == NULL) { perror("\n ERROR"); fprintf(stderr, " ERROR: could not allocate memory for selections[] in GetCdsSelection(). \n\n"); PrintTheseusTag(); exit(EXIT_FAILURE); } } /* copy each range selection string into the 'selections[]' array */ mystrncpy(selections[0], strtok(selection, delims), 127); for (i = 1; i < pdbA->range_num; ++i) mystrncpy(selections[i], strtok(NULL, delims), 127); /* for (i = 0; i < pdbA->range_num; ++i) */ /* printf"\n selections[%d] = %s", i, selections[i]); */ for (j = 0; j < pdbA->range_num; ++j) { /* parse residue number range */ selxn_len = strlen(selections[j]); i = 0; while(isspace(selections[j][i]) && i < selxn_len) ++i; if (isdigit(selections[j][i])) { pdbA->lower[j] = (int) strtol(&selections[j][i], endptr, 10) - 1; while(selections[j][i] != '-' && i < selxn_len) ++i; ++i; while(isspace(selections[j][i]) && i < selxn_len) ++i; if (isdigit(selections[j][i])) pdbA->upper[j] = (int) strtol(&selections[j][i], endptr, 10) - 1; else { fprintf(stderr, "\n\n ERROR987: one of the column selections has no upper bound. \n\n"); fprintf(stderr, " ERROR987: upper limit %d = %s \n\n", j, &selections[j][i]); PrintTheseusTag(); exit(EXIT_FAILURE); } if (pdbA->upper[j] >= alignlen) { fprintf(stderr, "\n\n ERROR988: one of the column selections is out of bounds for the alignment. \n"); fprintf(stderr, " ERROR988: upper limit %d = %d; alignment length = %d \n\n", j, pdbA->upper[j], alignlen); PrintTheseusTag(); exit(EXIT_FAILURE); } } else { pdbA->lower[j] = 0; pdbA->upper[j] = alignlen - 1; } } } else { pdbA->range_num = 1; selections = (char **) calloc(1, sizeof(char *)); pdbA->lower = (int *) calloc(1, sizeof(int)); pdbA->upper = (int *) calloc(1, sizeof(int)); selections[0] = (char *) calloc(128, sizeof(char)); if (selections == NULL || pdbA->lower == NULL || pdbA->upper == NULL || selections[0] == NULL) { perror("\n ERROR"); fprintf(stderr, " ERROR989: could not allocate memory for selections in GetCdsSelection(). \n\n"); PrintTheseusTag(); exit(EXIT_FAILURE); } pdbA->lower[0] = 0; pdbA->upper[0] = alignlen - 1; } if (revsel == 0) { vlen = 0; for (j = 0; j < pdbA->range_num; ++j) vlen += (pdbA->upper[j] - pdbA->lower[j] + 1); /* don't count singletons that are in selected ranges */ for (j = 0; j < pdbA->range_num; ++j) for (i = 0; i < alignlen; ++i) if (i >= pdbA->lower[j] && i <= pdbA->upper[j] && singletons[i] == 1) vlen--; } else { vlen = alignlen; for (j = 0; j < pdbA->range_num; ++j) vlen -= (pdbA->upper[j] - pdbA->lower[j] + 1); singleton_cnt = 0; for (i = 0; i < alignlen; ++i) if (singletons[i] == 1) ++singleton_cnt; /* don't count singletons that are in (un)selected ranges */ for (j = 0; j < pdbA->range_num; ++j) for (i = 0; i < alignlen; ++i) if (i >= pdbA->lower[j] && i <= pdbA->upper[j] && singletons[i] == 1) singleton_cnt--; vlen -= singleton_cnt; } if (vlen > alignlen) { fprintf(stderr, "\n ERROR663: the number of selected alignment columns (%d) exceeds the maximum length of the alignment (%d) \n\n", vlen, alignlen); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < pdbA->range_num; ++i) free(selections[i]); free(selections); return(vlen); } void Align2MSA(PDBCdsArray *pdbA, CdsArray *baseA, char *msafile_name, char *mapfile_name) { int i, alnlen, vlen; const int cnum = pdbA->cnum; MSA *msa; //int *singletons = NULL; Algorithm *algo = baseA->algo; if (mapfile_name == NULL) { pdbA->seq2pdb = Seq2pdbInit(); Seq2pdbAlloc(pdbA->seq2pdb, cnum); } else { pdbA->seq2pdb = GetMapFile(mapfile_name); } pdbA->seq2pdb->msa = msa = getmsa(msafile_name); // MSAprint(msa); /* printf("\n%d", msa->seqlen); */ /* fflush(NULL); */ if (msa->seqnum < pdbA->cnum) { fprintf(stderr, "\n ERROR682: # alignment sequences (%d) < # cds (%d)\n", msa->seqnum, pdbA->cnum); PrintTheseusTag(); exit(EXIT_FAILURE); } alnlen = msa->seqlen; pdbA->seq2pdb->singletons = malloc(alnlen * sizeof(int)); if (mapfile_name != NULL) GetSeq2PDBMap(pdbA, pdbA->seq2pdb, msa); else DefaultSeq2PDBMap(pdbA, pdbA->seq2pdb, msa); GetSingletons(pdbA->seq2pdb->singletons, msa); if (algo->missing == 1) GetUbiqs(pdbA->seq2pdb->singletons, msa); // for (i=0;iselection, alnlen, pdbA->seq2pdb->singletons, algo->revsel); /* printf("\n%d %d %d", msa->seqlen, alnlen, vlen); */ /* check for singletons, i.e. columns with only one non-gap residue */ /* for (i = 0; i < alnlen; ++i) */ /* { */ /* count = 0; */ /* for (j = 0; j < cnum; ++j) */ /* { */ /* if (msa->seq[j][i] != '-') */ /* ++count; */ /* } */ /* //printf("\ncol:%d count:%d", i, count); */ /* if (count == 1) */ /* --vlen; */ /* } */ // printf("\n%d %d %d\n", msa->seqlen, alnlen, vlen); /* allocate a CdsArray based on this alignment */ if (algo->atoms == 0) { CdsArrayAlloc(baseA, cnum, vlen); } else { fprintf(stderr, "\n ERROR683: atom selection must be CAs for superpositioning with a sequence alignment\n"); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < cnum; ++i) strncpy(baseA->cds[i]->filename, pdbA->cds[i]->filename, FILENAME_MAX - 1); VerifyAlignmentVsPDBs(pdbA, baseA, msa, algo->atoms, pdbA->seq2pdb->map); GetCdsFrAlignment(pdbA, baseA, pdbA->seq2pdb, msa, vlen, alnlen, pdbA->seq2pdb->singletons); // free(singletons); } double CalcRotationsOcc(CdsArray *cdsA) { Cds **cds = cdsA->cds; Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; double deviation = 0.0, deviation_sum = 0.0; int i; for (i = 0; i < cdsA->cnum; ++i) { if(cdsA->algo->covweight != 0) { deviation = ProcGSLSVDCovOcc(cds[i], avecds, cds[i]->matrix, (const double **) cdsA->WtMat, cdsA->tmpmat3a, cdsA->tmpmat3b, cdsA->tmpmat3c, cdsA->tmpvec3a); } else if(cdsA->algo->varweight != 0 || cdsA->algo->leastsquares != 0) { deviation = ProcGSLSVDOcc(cds[i], avecds, cds[i]->matrix, wts, cdsA->tmpmat3a, cdsA->tmpmat3b, cdsA->tmpmat3c, cdsA->tmpvec3a); } cds[i]->wRMSD_from_mean = sqrt(deviation / cdsA->vlen); deviation_sum += deviation; if (cdsA->algo->verbose == 1) { /* rmsd from mean would usually need a 2 in denom,\ but this is already deviation from mean, since structure #2 is the average structure */ printf("CalcRotationsOcc:%5d %8.3f %13.3f \n", i+1, cds[i]->wRMSD_from_mean, deviation); } } return(deviation_sum); } /* char aa1[] = "ARNDCQEGHILKMFPSTWYV"; */ /* char aa3[] = "ALAARGASNASPCYSGLNGLUGLYHISILELEULYSMETPHEPROSERTHRTRPTYRVAL"; */ void pdb2fst(PDBCdsArray *pdbA) { int i, j, count, aaindex; char *pindex = NULL; FILE *fp; char outfile[FILENAME_MAX]; for (i = 0; i < pdbA->cnum; ++i) { strncpy(outfile, pdbA->cds[i]->filename, strlen(pdbA->cds[i]->filename)+1); strncat(outfile, ".fst", 4); fp = fopen(outfile, "w"); //fprintf(fp, ">%-72s", pdbA->cds[i]->filename); fprintf(fp, ">%-s", pdbA->cds[i]->filename); count = 0; for (j = 0; j < pdbA->cds[i]->vlen; ++j) { //printf("ATOM %4d:%4d \'%s\'\n", i, j, pdbA->cds[i]->name[j]); if ( (strncmp(pdbA->cds[i]->record[j], "ATOM ", 6) == 0 || strncmp(pdbA->cds[i]->record[j], "HETATM", 6) == 0) && (strncmp(pdbA->cds[i]->name[j], "CA ", 3) == 0 || strncmp(pdbA->cds[i]->name[j], "C1*", 3) == 0 || strncmp(pdbA->cds[i]->name[j], "C1'", 3) == 0) && (pdbA->cds[i]->altLoc[j] == ' ' || pdbA->cds[i]->altLoc[j] == 'A')) { if (count % 72 == 0) fputc('\n', fp); pindex = strstr(aan3, pdbA->cds[i]->resName[j]); if (pindex == NULL) fputc('X', fp); else { aaindex = (int) (pindex - &aan3[0])/3; fputc(aan1[aaindex], fp); } ++count; } } fputc('\n', fp); printf(" %4d %s (%d aa)\n", i+1, outfile, count); fflush(NULL); fclose(fp); } } theseus_src/MultiPose2MSA.h000644 000765 000765 00000002264 12153671503 017241 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MULTIPOSE2MSA_SEEN #define MULTIPOSE2MSA_SEEN void Align2segID(PDBCdsArray *pdbA); void Align2Vars(PDBCdsArray *pdbA, CdsArray *cds); void Align2MSA(PDBCdsArray *pdbA, CdsArray *baseA, char *msafile_name, char *mapfile_name); double CalcRotationsOcc(CdsArray *cdsA); void pdb2fst(PDBCdsArray *pdbA); #endif theseus_src/MultiPose_local.h000644 000765 000765 00000002566 12153671503 017775 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "CovMat.h" #include "DLTutils.h" #include "Error.h" #include "HierarchVars.h" #include "pdbMalloc.h" #include "pdbStats.h" #include "pdbIO.h" #include "pdbUtils.h" #include "ProcGSLSVD.h" #include "ProcGSLSVDOcc.h" #include "Embed.h" #include "FragDist.h" #include "CovMat.h" #include "RandCds.h" #include "msa.h" #include "MultiPose2MSA.h" #include "DLTmath.h" #include #include "distfit.h" theseus_src/MultiPoseMix.c000644 000765 000765 00000120770 12153671503 017272 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include "Threads.h" #include "MultiPose_local.h" #include "pdbStats.h" #include "distfit.h" #include "ProcGSLSVD.h" #include "MultiPoseMix.h" extern int MultiPose(CdsArray *baseA); extern void PrintSuperposStats(CdsArray *cdsA); static void HierarchVars(CdsArray *cdsA); static int MultiPoseMix(CdsArray *baseA, const double *probs, double *vars); static void CalcWtsMix(CdsArray *cdsA, const double *probs); static void *MultiPoseMix_pth(void *mixdata_ptr); static double FrobTermAtom(CdsArray *cdsA, const int atom) { int i; double trace; const int cnum = cdsA->cnum; const int len = 3 * cnum; double *residuals = cdsA->residuals; trace = 0.0; for (i = atom * len; i < (atom + 1) * len; ++i) trace += residuals[i] * residuals[i]; return(-0.5 * trace); } /* Calculates the likelihood for a specified Gaussian model, given a structural superposition. NOTA BENE: This function assumes that the variances, covariance matrices, hierarchical model parameters, average coordinates, rotations, and translations have all been pre-calculated. Even when not calculating the optimal ML rotations and translation transformations, the other parameters in general must be estimated iteratively, as described below. This is not nearly as trivial as it may first appear. For the dimensionally weighted case, this involves an iterative ML estimate of the covariance matrices, even when the atomic row-wise matrix is assumed to be diagonal or proportional to the identity matrix. The way I do it, the superposition as a whole is rotated to bring it into alignment with the principal axes of the dimensional covariance matrix. Furthermore, the first term of the likelihood equation (the Mahalonobius Frobenius matrix norm term) is normally equal to NKD/2 at the maximum. However, when using shrinkage or hierarchical estimates of the covariance matrices, this convenient simplification no longer holds, and the double matrix-weighted Frobenius norm must be calculated explicitly. */ static double CalcLogLAtom(CdsArray *cdsA, const int atom) { const double cnum = cdsA->cnum; const double nk = cnum; const double nd = 3.0 * cnum; const double ndk = nk * 3.0; const double ndk2 = 0.5 * ndk; const double *var = (const double *) cdsA->var; double lndetrow , frobterm, logL; Algorithm *algo = cdsA->algo; lndetrow = frobterm = 0.0; if (algo->leastsquares == 1) { frobterm = FrobTermAtom(cdsA, atom); } else if (algo->varweight == 1) { lndetrow = log(var[atom]); if (algo->hierarch != 0) frobterm = FrobTermAtom(cdsA, atom); else frobterm = -ndk2; } logL = frobterm - ndk2 * log(2.0*MY_PI) - 0.5 * nd * lndetrow; return(logL); } int VecTestBinary(const double *vec, const int len, const double precision) { int i; for (i = 0; i < len; ++i) if(vec[i] > precision && vec[i] < 1.0 - precision) return(0); return(1); } void AveProb(double *aveprobs, const int mixn, double **probs, const int vlen) { int i, j; for (i = 0; i < mixn; ++i) { aveprobs[i] = 0.0; for (j = 0; j < vlen; ++j) aveprobs[i] += probs[i][j]; aveprobs[i] /= vlen; } } static int CheckConvergenceMix(const double *vec1, const double *vec2, const int len, const double precision) { return(VecEq(vec1, vec2, len, precision)); /* return(VecTestBinary(vec1, len, precision)); */ } void NewCalcMixDens(CdsArray **mixA, const int mixn, double **probs) { const int vlen = mixA[0]->vlen, cnum = mixA[0]->cnum; double dist, sump, pij, summix; int i, j, k, m; for (j = 0; j < mixn; ++j) AveCds(mixA[j]); for (m = 0; m < vlen; ++m) { for (j = 0; j < mixn; ++j) { sump = 0.0; for (i = 0; i < cnum; ++i) { summix = 0.0; for (k = 0; k < mixn; ++k) { dist = SqrCdsDist(mixA[k]->cds[i], m, mixA[k]->avecds, m); summix += probs[k][m] * normal_pdf(sqrt(dist), 0.0, 3.0 * mixA[k]->var[m]); } dist = SqrCdsDist(mixA[j]->cds[i], m, mixA[j]->avecds, m); pij = probs[j][m] * normal_pdf(sqrt(dist), 0.0, 3.0 * mixA[j]->var[m]); sump += pij / summix; } probs[j][m] = sump / cnum; } sump = 0.0; for (j = 0; j < mixn; ++j) sump += probs[j][m]; for (j = 0; j < mixn; ++j) probs[j][m] /= sump; } /* for (i = 0; i < vlen; ++i) */ /* { */ /* printf("\n%3d:", mixA[0]->cds[0]->resSeq[i]); */ /* for (j = 0; j < mixn; ++j) */ /* printf(" % 6.4f", probs[j][i]); */ /* } */ } void OldCalcMixDens(CdsArray **mixA, const int mixn, double **probs) { const int vlen = mixA[0]->vlen, cnum = mixA[0]->cnum; double dist, sump; int i, j, k, m; for (j = 0; j < mixn; ++j) AveCds(mixA[j]); for (k = 0; k < mixn; ++k) { for (i = 0; i < vlen; ++i) { dist = 0.0; for (j = 0; j < cnum; ++j) dist += SqrCdsDist(mixA[k]->cds[j], i, mixA[k]->avecds, i); probs[k][i] *= normal_pdf(sqrt(dist), 0.0, 3.0 * cnum * mixA[k]->var[i]); } } for (m = 0; m < vlen; ++m) { sump = 0.0; for (j = 0; j < mixn; ++j) sump += probs[j][m]; for (j = 0; j < mixn; ++j) probs[j][m] /= sump; } /* for (i = 0; i < vlen; ++i) */ /* { */ /* printf("\n%3d:", mixA[0]->cds[0]->resSeq[i]); */ /* for (j = 0; j < mixn; ++j) */ /* printf(" % 6.4f", probs[j][i]); */ /* } */ } void CalcMixDens(CdsArray *mixA, const double aveprob, double *probs) { const int vlen = mixA->vlen, cnum = mixA->cnum; double dist; int i, j; AveCds(mixA); for (i = 0; i < vlen; ++i) { dist = 0.0; for (j = 0; j < cnum; ++j) dist += SqrCdsDist(mixA->cds[j], i, mixA->avecds, i); probs[i] *= /* aveprob * */normal_pdf(sqrt(dist), 0.0, 3.0 * cnum * mixA->var[i]); } } void CalcMixProbs(double **probs, const int mixn, const int vlen) { int i, j; double sump; for (i = 0; i < vlen; ++i) { sump = 0.0; for (j = 0; j < mixn; ++j) sump += probs[j][i]; if (sump == 0.0) for (j = 0; j < mixn; ++j) probs[j][i] = 1.0 / mixn; else for (j = 0; j < mixn; ++j) probs[j][i] /= sump; } /* for (i = 0; i < vlen; ++i) */ /* { */ /* printf("\n%3d:", i+1); */ /* for (j = 0; j < mixn; ++j) */ /* printf(" % 6.4f", probs[j][i]); */ /* } */ } void BinaryMixProbs(double **probs, const int mixn, const int vlen) { int i, j; for (i = 0; i < vlen; ++i) { for (j = 0; j < mixn; ++j) { if (probs[j][i] > 1.0 / mixn) probs[j][i] = 1.0; else probs[j][i] = 0.0; } } for (i = 0; i < vlen; ++i) { printf("%3d:\n", i+1); for (j = 0; j < mixn; ++j) printf(" % 6.4f", probs[j][i]); } } void InitializeMix(CdsArray *cdsA, double **probs) { int i, j; const int vlen = cdsA->vlen, mixn = cdsA->algo->mixture; double ave, sum, aveprob; const gsl_rng_type *T = NULL; gsl_rng *r2 = NULL; gsl_rng_env_setup(); gsl_rng_default_seed = time(NULL); T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); MultiPose(cdsA); ave = 0.0; for (i = 0; i < vlen; ++i) ave += 1.0 / cdsA->var[i]; ave = vlen/ave; for (i = 0; i < vlen; ++i) probs[0][i] = normal_pdf(sqrt(cdsA->var[i]), 0.0, ave); aveprob = 0.0; for (i = 0; i < vlen; ++i) aveprob += probs[0][i] /* log(probs[0][i]) */; aveprob = aveprob / vlen /* exp(aveprob/vlen) */; for (i = 0; i < vlen; ++i) probs[0][i] = probs[0][i] / (probs[0][i] + aveprob); for (i = 0; i < vlen; ++i) probs[1][i] = 1.0 - probs[0][i]; for (j = 2; j < mixn; ++j) for (i = 0; i < vlen; ++i) probs[j][i] += uniform_dev(0.0, 1.0 / mixn, r2); for (i = 0; i < vlen; ++i) { sum = 0.0; for (j = 0; j < mixn; ++j) sum += probs[j][i]; for (j = 0; j < mixn; ++j) probs[j][i] /= sum; } } void CalcSubsetProbs(CdsArray **mixA, const int subset, double **probs) { int i, j, k, m; const int vlen = mixA[0]->vlen, cnum = mixA[0]->cnum; double sump, summix, dist, pij, aveprob, sum; for (m = 0; m < vlen; ++m) { for (j = 0; j < subset - 1; ++j) { sump = 0.0; for (i = 0; i < cnum; ++i) { summix = 0.0; for (k = 0; k < subset - 1; ++k) { dist = SqrCdsDist(mixA[k]->cds[i], m, mixA[k]->avecds, m); summix += probs[k][m] * normal_pdf(sqrt(dist), 0.0, 3.0 * mixA[k]->var[m]); } dist = SqrCdsDist(mixA[j]->cds[i], m, mixA[j]->avecds, m); pij = probs[j][m] * normal_pdf(sqrt(dist), 0.0, 3.0 * mixA[j]->var[m]); sump += pij / summix; } probs[j][m] = sump / cnum; } } aveprob = 0.0; for (i = 0; i < vlen; ++i) for (j = 0; j < subset - 1; ++j) aveprob += log(probs[j][i]); aveprob = exp(aveprob/vlen); for (i = 0; i < vlen; ++i) probs[subset - 1][i] = aveprob; for (i = 0; i < vlen; ++i) { sum = 0.0; for (j = 0; j < subset; ++j) sum += probs[j][i]; for (j = 0; j < subset; ++j) probs[j][i] /= sum; } } void InitializeSubsets(CdsArray **mixA, const int mixn, double **probs, double **vars) { int i, j, n, count; const int vlen = mixA[0]->vlen; double *oldprobs = calloc(vlen, sizeof(double)); InitializeMix(mixA[0], probs); /* VecPrint(probs[0], vlen); */ count = 0; while(1) { ++count; memcpy(oldprobs, probs[0], vlen * sizeof(double)); for (i = 0; i < 2; ++i) MultiPoseMix(mixA[i], probs[i], vars[i]); NewCalcMixDens(mixA, 2, probs); if (CheckConvergenceMix(probs[0], oldprobs, vlen, 1e-2) == 1 && count > 5) break; } /* VecPrint(probs[0], vlen); */ for (n = 3; n < mixn; ++n) { for (j = 0; j < n; ++j) AveCds(mixA[j]); CalcSubsetProbs(mixA, n, probs); count = 0; while(1) { ++count; memcpy(oldprobs, probs[0], vlen * sizeof(double)); for (i = 0; i < n; ++i) MultiPoseMix(mixA[i], probs[i], vars[i]); NewCalcMixDens(mixA, n, probs); if (CheckConvergenceMix(probs[0], oldprobs, vlen, 1e-3) == 1 && count > 5) break; } /* VecPrint(probs[0], vlen); */ } free(oldprobs); } void InitializeSubsets_pth(CdsArray **mixA, const int mixn, double **probs, pthread_t *callThd, pthread_attr_t *attr, MixData **mixdata, double **vars) { int i, j, n, count, rc; const int vlen = mixA[0]->vlen; double *oldprobs = calloc(vlen, sizeof(double)); InitializeMix(mixA[0], probs); /* VecPrint(probs[0], vlen); */ count = 0; while(1) { ++count; memcpy(oldprobs, probs[0], vlen * sizeof(double)); rc = 0; for (i = 0; i < 2; ++i) { mixdata[i]->cdsA = mixA[i]; mixdata[i]->probs = probs[i]; mixdata[i]->vars = vars[i]; rc = pthread_create(&callThd[i], attr, MultiPoseMix_pth, (void *) mixdata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); fflush(NULL); exit(EXIT_FAILURE); } } rc = 0; for (i = 0; i < 2; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); fflush(NULL); exit(EXIT_FAILURE); } } NewCalcMixDens(mixA, 2, probs); if (CheckConvergenceMix(probs[0], oldprobs, vlen, 1e-2) == 1 && count > 5) break; } /* VecPrint(probs[0], vlen); */ for (n = 3; n < mixn; ++n) { for (j = 0; j < n; ++j) AveCds(mixA[j]); CalcSubsetProbs(mixA, n, probs); count = 0; while(1) { ++count; memcpy(oldprobs, probs[0], vlen * sizeof(double)); rc = 0; for (i = 0; i < n; ++i) { mixdata[i]->cdsA = mixA[i]; mixdata[i]->probs = probs[i]; mixdata[i]->vars = vars[i]; /* MultiPoseMix_pth((void *) mixdata[i]); */ rc = pthread_create(&callThd[i], attr, MultiPoseMix_pth, (void *) mixdata[i]); if (rc) { printf("ERROR813: return code from pthread_create() %d is %d\n", i, rc); fflush(NULL); exit(EXIT_FAILURE); } } rc = 0; for (i = 0; i < n; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR814: return code from pthread_join() %d is %d\n", i, rc); fflush(NULL); exit(EXIT_FAILURE); } } NewCalcMixDens(mixA, n, probs); if (CheckConvergenceMix(probs[0], oldprobs, vlen, 1e-3) == 1 && count > 5) break; } /* VecPrint(probs[0], vlen); */ } free(oldprobs); } void PrintMixtures(CdsArray **mixA, const int mixn, double **probs, const int vlen) { int i, j; for (i = 0; i < mixn; ++i) { printf("\nselect "); for (j = 0; j < vlen; ++j) { while (probs[i][j] < 0.5 && j < vlen) ++j; if (j >= vlen) break; printf("%d-", mixA[0]->cds[0]->resSeq[j]); while (probs[i][j] > 0.5 && j < vlen) ++j; printf("%d", mixA[0]->cds[0]->resSeq[j-1]); if (j >= vlen) break; else printf(","); } printf("\n-s"); for (j = 0; j < vlen; ++j) { while (probs[i][j] < 0.5 && j < vlen) ++j; if (j >= vlen) break; printf("%d-", mixA[0]->cds[0]->resSeq[j]); while (probs[i][j] > 0.5 && j < vlen) ++j; printf("%d", mixA[0]->cds[0]->resSeq[j-1]); if (j >= vlen) break; else printf(":"); } } printf("\n\n"); fflush(NULL); } void PrintMixturesCols(CdsArray **mixA, const int mixn, double **probs, const int vlen) { int i, j; for (i = 0; i < mixn; ++i) { printf("\n-s"); for (j = 0; j < vlen; ++j) { while (probs[i][j] < 0.5 && j < vlen) ++j; if (j >= vlen) break; printf("%d-", j+1); while (probs[i][j] > 0.5 && j < vlen) ++j; printf("%d", j); if (j >= vlen) break; else printf(":"); } } printf("\n\n"); fflush(NULL); } void CalcLRTs(CdsArray **mixA, const int mixn, const int cnum, double **probs, const int vlen) { double dist, largest, smallest, logLR, sum; double *logL = malloc(mixn * sizeof(double)); double *mxlogL = calloc(mixn, sizeof(double)); int i, j, k; for (i = 0; i < vlen; ++i) { printf("Res: %4d\n", mixA[0]->cds[0]->resSeq[i]); for (j = 0; j < mixn; ++j) { dist = 0.0; for (k = 0; k < cnum; ++k) dist += SqrCdsDist(mixA[j]->cds[k], i, mixA[j]->avecds, i); if (probs[j][i] == 0.0) printf(" %10.3f", 0.0); else { logL[j] = log(probs[j][i]) + normal_lnpdf(sqrt(dist), 0.0, 3.0 * cnum * mixA[j]->var[i]); printf(" %10.3f", logL[j]); } mxlogL[j] += logL[j]; } largest = -DBL_MAX; smallest = DBL_MAX; for (j = 0; j < mixn; ++j) { if (largest < logL[j]) largest = logL[j]; if (smallest > logL[j]) smallest = logL[j]; } logLR = largest - smallest; printf(" %10.3f", logLR); if (logLR >= 3.0) printf(" *"); } printf(" \n"); for (j = 0; j < mixn; ++j) printf(" %10.3f", mxlogL[j]); sum = 0.0; for (j = 0; j < mixn; ++j) sum += mxlogL[j]; printf(" %10.3f", sum); fflush(NULL); free(logL); free(mxlogL); } static double CalcAICcorrxn(CdsArray *cdsA) { double n, p; cdsA->stats->nparams = p = CalcParamNum(cdsA); cdsA->stats->ndata = n = 3.0 * cdsA->cnum * cdsA->vlen; return(- p * n / (n - p - 1)); } static void CalcMixAICLogL(CdsArray **mixA, const int mixn, const double **probs, const int vlen, double *AIC, double *logL) { double Lik; int i, j; for (i = 0; i < mixn; ++i) { if (mixA[i]->algo->leastsquares == 1) CalcNormResidualsLS(mixA[i]); else CalcNormResiduals(mixA[i]); } *logL = 0.0; for (i = 0; i < vlen; ++i) { Lik = 0.0; for (j = 0; j < mixn; ++j) Lik += probs[j][i] * exp(CalcLogLAtom(mixA[j], i)); *logL += log(Lik); } for (i = 0; i < mixn; ++i) *logL += CalcHierarchLogL(mixA[i]); *AIC = *logL; for (i = 0; i < mixn; ++i) *AIC += CalcAICcorrxn(mixA[i]); *AIC -= (mixn - 1) * vlen; } int Mixture(CdsArray *cdsA, PDBCdsArray *pdbA) { int count, i; const int vlen = cdsA->vlen, cnum = cdsA->cnum, mixn = cdsA->algo->mixture; double **probs = calloc(mixn, sizeof(double *)); double *aveprobs = calloc(mixn, sizeof(double)); int *slope = calloc(mixn, sizeof(int)); double *oldprobs = calloc(vlen, sizeof(double)); CdsArray **mixA = NULL; Algorithm *algo = cdsA->algo; /* Statistics *stats = cdsA->stats; */ PDBCdsArray *pdb2A = NULL; double **newprobs = MatAlloc(vlen, cnum); double **vars = MatAlloc(mixn, vlen); double logL, AIC; pdb2A = PDBCdsArrayInit(); PDBCdsArrayAlloc(pdb2A, pdbA->cnum, pdbA->vlen); mixA = malloc(mixn * sizeof(CdsArray *)); for (i = 0; i < mixn; ++i) { probs[i] = malloc(vlen * sizeof(double)); mixA[i] = CdsArrayInit(); CdsArrayAlloc(mixA[i], cnum, vlen); CdsArraySetup(mixA[i]); CdsArrayCopy(mixA[i], cdsA); mixA[i]->algo->write_file = 0; } printf(" Initializing mixture iterations ... \n"); fflush(NULL); /* InitializeMix(cdsA, probs); */ InitializeSubsets(mixA, mixn, probs, vars); /* BinaryMixProbs(probs, mixn, vlen); */ /* VecPrint(probs[0], vlen); */ printf(" Beginning mixture iterations ... \n"); fflush(NULL); count = 0; while(1) { ++count; printf(" Iteration %d\n", count); fflush(NULL); memcpy(oldprobs, probs[0], vlen * sizeof(double)); for (i = 0; i < mixn; ++i) { MultiPoseMix(mixA[i], probs[i], vars[i]); /* CalcMixDens(mixA[i], aveprobs[i], probs[i]); */ } NewCalcMixDens(mixA, mixn, probs); AveProb(aveprobs, mixn, probs, vlen); /* VecPrint(probs[0], vlen); */ /* VecPrint(probs[1], vlen); */ if (CheckConvergenceMix(probs[0], oldprobs, vlen, algo->precision) == 1 && count > 5) break; } PrintMixtures(mixA, mixn, probs, vlen); PrintMixturesCols(mixA, mixn, probs, vlen); CalcMixAICLogL(mixA, mixn, (const double **) probs, vlen, &AIC, &logL); printf("Omnibus mixture logL: %11.2f AIC: %11.2f\n", logL, AIC); /* for (i = 0; i < mixn; ++i) */ /* { */ /* mixA[i]->algo->write_file = 0; */ /* PrintSuperposStats(mixA[i]); */ /* */ /* printf("\n Transforming coordinates ... "); */ /* fflush(NULL); */ /* */ /* for (j = 0; j < cnum; ++j) */ /* { */ /* PDBCdsCopyAll(pdb2A->cds[j], pdbA->cds[j]); */ /* Mat3Cpy(pdb2A->cds[j]->matrix, (const double **) mixA[i]->cds[j]->matrix); */ /* memcpy(pdb2A->cds[j]->translation, mixA[i]->cds[j]->translation, 3 * sizeof(double)); */ /* } */ /* */ /* Mat3Cpy(pdb2A->avecds->matrix, (const double **) mixA[i]->avecds->matrix); */ /* memcpy(pdb2A->avecds->translation, mixA[i]->avecds->translation, 3 * sizeof(double)); */ /* */ /* for (j = 0; j < cnum; ++j) */ /* TransformPDBCdsIp(pdb2A->cds[j]); */ /* */ /* if (algo->alignment == 1) */ /* Align2segID(pdb2A); */ /* */ /* printf("\n Writing transformed coordinates PDB file ... "); */ /* fflush(NULL); */ /* */ /* WriteTheseusModelFile(pdb2A, algo, stats, mystrcat(algo->rootname, "_sup.pdb")); */ /* */ /* if (algo->binary == 3 || algo->binary == 4) */ /* { */ /* printf("\n Writing transformed coordinates binary file ... "); */ /* fflush(NULL); */ /* */ /* WriteBinPDBCdsArray(pdb2A); */ /* } */ /* */ /* printf("\n Writing average coordinate file ... "); */ /* fflush(NULL); */ /* */ /* TransformCdsIp(mixA[i]->avecds); */ /* CopyCds2PDB(pdb2A->avecds, mixA[i]->avecds); */ /* WriteAvePDBCdsFile(pdb2A, mystrcat(algo->rootname, "_ave.pdb")); */ /* } */ for (i = 0; i < mixn; ++i) { CdsArrayDestroy(&mixA[i]); free(probs[i]); } free(mixA); free(probs); free(aveprobs); free(slope); free(oldprobs); PDBCdsArrayDestroy(&pdb2A); MatDestroy(&newprobs); MatDestroy(&vars); return(count); } static void *MultiPoseMix_pth(void *mixdata_ptr) { MixData *mixdata = (MixData *) mixdata_ptr; /* pthread_mutex_t mutexsum; */ /* */ /* pthread_mutex_init(&mutexsum, NULL); */ /* pthread_mutex_lock(&mutexsum); */ mixdata->rounds = MultiPoseMix(mixdata->cdsA, mixdata->probs, mixdata->vars); /* pthread_mutex_unlock(&mutexsum); */ /* pthread_mutex_destroy(&mutexsum); */ pthread_exit((void *) 0); /* return((void *) 0); */ } int Mixture_pth(CdsArray *cdsA, PDBCdsArray *pdbA) { int count, i, j, lineskip; const int vlen = cdsA->vlen, cnum = cdsA->cnum, mixn = cdsA->algo->mixture; double **probs = calloc(mixn, sizeof(double *)); double *aveprobs = calloc(mixn, sizeof(double)); int *slope = calloc(mixn, sizeof(int)); double *oldprobs = calloc(vlen, sizeof(double)); double **vars = MatAlloc(mixn, vlen); CdsArray **mixA = NULL; Algorithm *algo = cdsA->algo; double **newprobs = MatAlloc(vlen, cnum); double logL, AIC, Lik; int rc; MixData **mixdata = NULL; pthread_t *callThd; pthread_attr_t attr; callThd = malloc(mixn * sizeof(pthread_t)); mixdata = malloc(mixn * sizeof(MixData *));; for (i = 0; i < mixn; ++i) mixdata[i] = malloc(sizeof(MixData)); mixA = malloc(mixn * sizeof(CdsArray *)); pthread_attr_init(&attr); pthread_attr_setdetachstate(&attr, PTHREAD_CREATE_JOINABLE); pthread_attr_setscope(&attr, PTHREAD_SCOPE_SYSTEM); for (i = 0; i < mixn; ++i) memsetd(vars[i], 1.0, vlen); for (i = 0; i < mixn; ++i) { probs[i] = malloc(vlen * sizeof(double)); mixA[i] = CdsArrayInit(); CdsArrayAlloc(mixA[i], cnum, vlen); CdsArraySetup(mixA[i]); CdsArrayCopy(mixA[i], cdsA); mixA[i]->algo->write_file = 0; } printf(" Initializing mixture iterations ... \n"); fflush(NULL); /* InitializeMix(cdsA, probs); */ /* InitializeSubsets(mixA, mixn, probs); */ InitializeSubsets_pth(mixA, mixn, probs, callThd, &attr, mixdata, vars); /* VecPrint(probs[0], vlen); */ printf(" Beginning mixture iterations ... \n"); fflush(NULL); count = 0; while(1) { ++count; printf(" Iteration %d\n", count); fflush(NULL); memcpy(oldprobs, probs[0], vlen * sizeof(double)); rc = 0; for (i = 0; i < mixn; ++i) { mixdata[i]->cdsA = mixA[i]; mixdata[i]->probs = probs[i]; mixdata[i]->vars = vars[i]; /* MultiPoseMix_pth((void *) mixdata[i]); */ rc = pthread_create(&callThd[i], &attr, MultiPoseMix_pth, (void *) mixdata[i]); if (rc) { printf("ERROR815: return code from pthread_create() %d is %d\n", i, rc); fflush(NULL); exit(EXIT_FAILURE); } } rc = 0; for (i = 0; i < mixn; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR816: return code from pthread_join() %d is %d\n", i, rc); fflush(NULL); exit(EXIT_FAILURE); } } for (i = 0; i < mixn; ++i) { printf(" Mixture %d: %4d rounds\n", i, mixdata[i]->rounds); fflush(NULL); } NewCalcMixDens(mixA, mixn, probs); AveProb(aveprobs, mixn, probs, vlen); printf("\n mxp:"); for (j = 0; j < mixn; ++j) printf(" % 6.4f", aveprobs[j]); printf("\n"); if (CheckConvergenceMix(probs[0], oldprobs, vlen, algo->precision) == 1 && count > 5) break; lineskip = 3 + mixn; printf("\033[<%d>A", lineskip); } pthread_attr_destroy(&attr); PrintMixtures(mixA, mixn, probs, vlen); for (i = 0; i < mixn; ++i) { if (algo->leastsquares == 1) CalcNormResidualsLS(mixA[i]); else CalcNormResiduals(mixA[i]); } logL = 0.0; for (i = 0; i < vlen; ++i) { Lik = 0.0; for (j = 0; j < mixn; ++j) Lik += probs[j][i] * exp(CalcLogLAtom(mixA[j], i)); logL += log(Lik); } for (i = 0; i < mixn; ++i) logL += CalcHierarchLogL(mixA[i]); AIC = logL; for (i = 0; i < mixn; ++i) AIC += CalcAICcorrxn(mixA[i]); AIC -= (mixn - 1) * vlen; printf(" * Omnibus mixture logL: %11.2f AIC: %11.2f\n", logL, AIC); for (i = 0; i < mixn; ++i) { CdsArrayDestroy(&mixA[i]); free(probs[i]); } free(mixA); free(probs); free(aveprobs); free(slope); free(oldprobs); MatDestroy(&newprobs); for (i = 0; i < mixn; ++i) free(mixdata[i]); free(mixdata); free(callThd); MatDestroy(&vars); return(count); } /* For superimposing to an alignment, we don't need to weight by occupancy since we are using pseudo-coordinates here from the E-M expectation step */ static void CalcTranslations(CdsArray *scratchA, Algorithm *algo) { Cds **cds = scratchA->cds; int i; for (i = 0; i < scratchA->cnum; ++i) { if (algo->alignment == 1 && algo->rounds < 3) CenMassWtIpOcc(cds[i], scratchA->w); else CenMassWtIp(cds[i], scratchA->w); } } static void MatDiagMultCdsMultMatDiag(Cds *outcds, const double *wtK, const Cds *cds) { int i; double wtKi; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; for (i = 0; i < cds->vlen; ++i) { wtKi = wtK[i]; outcds->x[i] = wtKi * x[i]; outcds->y[i] = wtKi * y[i]; outcds->z[i] = wtKi * z[i]; } } static double CalcRotations(CdsArray *cdsA) { Cds **cds = cdsA->cds; const Cds *avecds = cdsA->avecds; const double *wts = (const double *) cdsA->w; Cds *tcds = cdsA->tcds; double deviation = 0.0, deviation_sum = 0.0; int i; MatDiagMultCdsMultMatDiag(tcds, wts, avecds); for (i = 0; i < cdsA->cnum; ++i) { /* note that the avecds are already multiplied by the weight matrices */ deviation = ProcGSLSVDvan(cds[i], tcds, cds[i]->matrix, cdsA->tmpmat3a, cdsA->tmpmat3b, cdsA->tmpmat3c, cdsA->tmpvec3a); /* RotateCdsIp(cds[i], (const double **) cds[i]->matrix); */ /* find global rmsd and average cds (both held in structure) */ cds[i]->wRMSD_from_mean = sqrt(deviation / (3 * cdsA->vlen)); deviation_sum += deviation; } return(deviation_sum); } static void HierarchVars(CdsArray *cdsA) { int i; double mean, mu, lambda, b, c, zeta, sigma; switch(cdsA->algo->hierarch) { case 0: break; case 1: /* inverse gamma fit of variances, excluding the smallest */ /* This accounts for the fact that the smallest eigenvalue of the covariance matrix is always zero, i.e. the covariance matrix is necessarily of rank vlen - 1 */ if (cdsA->algo->rounds > 4) InvGammaFitEvals(cdsA, 1); else InvGammaFitEvals(cdsA, 0); if (cdsA->algo->verbose != 0) printf(" HierarchVars() chi2:%f\n", cdsA->stats->hierarch_chi2); break; case 2: InvGammaFitVars(cdsA, 1); if (cdsA->algo->verbose != 0) printf(" HierarchVars() chi2:%f\n", cdsA->stats->hierarch_chi2); break; case 3: InvGamma1FitEvals(cdsA, 1); break; case 4: InvGammaFitVars_minc(cdsA, 1.0, 1); break; case 5: InvGammaMMFitVars(cdsA, &b, &c); break; case 6: InvGammaStacyFitVars(cdsA, &b, &c); break; case 7: for (i = 0; i < cdsA->vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; cdsA->algo->covweight = 0; cdsA->algo->varweight = 1; InvGammaFitVars(cdsA, 1); cdsA->algo->covweight = 1; cdsA->algo->varweight = 0; CovMat2CorMat(cdsA->CovMat, cdsA->vlen); CorMat2CovMat(cdsA->CovMat, (const double *) cdsA->var, cdsA->vlen); break; case 8: /* ML fit of variances to a reciprocal inverse gaussian dist */ RecipInvGaussFitVars(cdsA, &mu, &lambda); RecipInvGaussAdjustVars(cdsA, mu, lambda); break; case 9: /* ML fit of variances to a lognorml distribution */ LognormalFitVars(cdsA, &zeta, &sigma); LognormalAdjustVars(cdsA, zeta, sigma); break; case 10: InvgaussFitVars(cdsA, &mean, &lambda); InvgaussAdjustVars(cdsA, zeta, sigma); break; case 12: /* inv gamma fit to eigenvalues of covariance mat, but only weighting by variances */ cdsA->algo->covweight = 1; cdsA->algo->varweight = 0; if (cdsA->algo->alignment == 1) CalcCovMatOcc(cdsA); else CalcCovMat(cdsA); InvGammaFitEvals(cdsA, 1); cdsA->algo->covweight = 0; cdsA->algo->varweight = 1; for (i = 0; i < cdsA->vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; break; case 13: /* inv gamma fit to eigenvalues of covariance mat, but only weighting by variances */ cdsA->algo->covweight = 1; cdsA->algo->varweight = 0; if (cdsA->algo->alignment == 1) CalcCovMatOcc(cdsA); else CalcCovMat(cdsA); InvGammaFitVars(cdsA, 0); /* no iterations */ cdsA->algo->covweight = 0; cdsA->algo->varweight = 1; for (i = 0; i < cdsA->vlen; ++i) cdsA->var[i] = cdsA->CovMat[i][i]; break; default: printf("\n ERROR: Bad -g option \"%d\" \n", cdsA->algo->hierarch); Usage(0); exit(EXIT_FAILURE); break; } } static int CheckConvergenceInner(CdsArray *cdsA, const double precision) { int i; for (i = 0; i < cdsA->cnum; ++i) { if (TestIdentMat((const double **) cdsA->cds[i]->matrix, 3, precision) == 0) /* if (Mat3FrobEq((const double **) cdsA->cds[i]->last_matrix, (const double **) cdsA->cds[i]->matrix, precision) == 0) */ return(0); } return(1); } static int CheckConvergenceOuter(CdsArray *cdsA, int round, const double precision) { Algorithm *algo = cdsA->algo; int i; if (round >= algo->iterations) return(1); if (algo->abort == 1) return(1); /* else if (algo->alignment == 1 && round < 10) */ /* return(0); */ else if (round > 6) { /* if (Mat3FrobEq((const double **) mat1, (const double **) mat2, algo->precision) == 0) */ cdsA->stats->precision = 0.0; for (i = 0; i < cdsA->cnum; ++i) cdsA->stats->precision += FrobDiffNormIdentMat((const double **) cdsA->cds[i]->matrix, 3); cdsA->stats->precision /= cdsA->cnum; if (cdsA->stats->precision > precision) return(0); else return(1); } else return(0); } /* The real thing */ static int MultiPoseMix(CdsArray *baseA, const double *probs, double *vars) { int i, round, innerround; int slxn; /* index of random coord to select as first */ double deviation_sum = 0.0; const int cnum = baseA->cnum; const int vlen = baseA->vlen; double *evals = malloc(3 * sizeof(double)); Algorithm *algo = NULL; Statistics *stats = NULL; Cds **cds = NULL; Cds *avecds = NULL; Cds *tcds = NULL; CdsArray *scratchA = NULL; gsl_rng *r2 = NULL; const gsl_rng_type *T = NULL; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); /* setup scratchA */ scratchA = CdsArrayInit(); CdsArrayAlloc(scratchA, cnum, vlen); CdsArraySetup(scratchA); baseA->scratchA = scratchA; /* duplicate baseA -- copy to scratchA */ CdsArrayCopy(scratchA, baseA); /* setup local aliases based on scratchA */ algo = scratchA->algo; stats = scratchA->stats; cds = scratchA->cds; avecds = scratchA->avecds; tcds = scratchA->tcds; memcpy(scratchA->w, probs, vlen * sizeof(double)); memcpy(baseA->w, probs, vlen * sizeof(double)); /* memcpy(scratchA->var, vars, vlen * sizeof(double)); */ /* memcpy(baseA->var, vars, vlen * sizeof(double)); */ CalcWtsMix(scratchA, probs); stats->hierarch_p1 = 0.0; stats->hierarch_p2 = 0.0; if (algo->embedave != 0) { printf(" Calculating distance matrix for embedding average ... \n"); fflush(NULL); CdsCopyAll(avecds, cds[0]); DistMatsAlloc(scratchA); if (algo->alignment == 1) CalcMLDistMatOcc(scratchA); else CalcMLDistMat(scratchA); printf(" Embedding average structure (ML) ... \n"); fflush(NULL); EmbedAveCds(scratchA); for (i = 0; i < vlen; ++i) avecds->resSeq[i] = i+1; printf(" Finished embedding \n"); fflush(NULL); } else { //slxn = (int) (genrand_real2() * cnum); slxn = gsl_rng_uniform_int(r2, cnum); CdsCopyAll(avecds, baseA->cds[slxn]); } if (algo->notrans == 0) { CenMassWtIp(avecds, scratchA->w); ApplyCenterIp(avecds); } /* The outer loop: (1) First calculates the translations (2) Does inner loop -- calc rotations and average till convergence (3) Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence when using a dimensional/axial covariance matrix */ round = 0; while(1) { /* if (round % 62 == 0) */ /* printf("\n "); */ /* else */ /* putchar('.'); */ /* fflush(NULL); */ ++round; baseA->algo->rounds = algo->rounds = round; /* Find weighted center and translate all cds */ CalcTranslations(scratchA, algo); for (i = 0; i < cnum; ++i) ApplyCenterIp(cds[i]); /* save the translation vector for each coord in the array */ for (i = 0; i < cnum; ++i) memcpy(cds[i]->translation, cds[i]->center, 3 * sizeof(double)); /* when superimposing to an alignemnt, initially iterate into unwted LS for a few rounds */ if (algo->alignment == 1 && round < 5) memsetd(scratchA->w, 1.0, vlen); /* Inner loop: (1) Calc rotations given weights/weight matrices (2) Rotate cds with new rotations (3) Recalculate average Loops till convergence, holding constant the weights, variances, and covariances (and thus the translations too) */ innerround = 0; do { ++innerround; algo->innerrounds += innerround; /* save the old rotation matrices to test convergence at bottom of loop */ for (i = 0; i < cnum; ++i) MatCpySym(cds[i]->last_matrix, (const double **) cds[i]->matrix, 3); /* find the optimal rotation matrices */ if (algo->alignment == 1 /* && (round == 1 || cnum == 2) */) deviation_sum = CalcRotationsOcc(scratchA); else deviation_sum = CalcRotations(scratchA); if (innerround == 1 && CheckConvergenceOuter(scratchA, round, algo->precision) == 1) goto outsidetheloops; /* rotate the scratch cds with new rotation matrix */ for (i = 0; i < cnum; ++i) RotateCdsIp(cds[i], (const double **) cds[i]->matrix); /* find global rmsd and average cds (both held in structure) */ if (algo->alignment == 1) { AveCdsOcc(scratchA); EM_MissingCds(scratchA); } else { AveCds(scratchA); } stats->wRMSD_from_mean = sqrt(deviation_sum / (3 * vlen * cnum)); if (innerround > 160) { putchar(','); fflush(NULL); break; } } while(CheckConvergenceInner(scratchA, algo->precision) == 0); /* Weighting by dimensional, axial Xi covariance matrix, here diagonal. */ /* Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence. */ CalcCovariances(scratchA); /* calculate the weights/weight matrices */ CalcWtsMix(scratchA, probs); } outsidetheloops: /* printf("\n "); */ /* fflush(NULL); */ CdsArrayCopy(baseA, scratchA); memcpy(vars, scratchA->var, vlen * sizeof(double)); memcpy(vars, baseA->var, vlen * sizeof(double)); CdsArrayDestroy(&scratchA); free(evals); gsl_rng_free(r2); r2 = NULL; return(round); } /* Calculates weights corresponding to the atomic, row-wise covariance matrix only */ static void CalcWtsMix(CdsArray *cdsA, const double *probs) { int i; Algorithm *algo = cdsA->algo; double *variance = cdsA->var; double *weight = cdsA->w; const int vlen = cdsA->vlen; if (algo->noave == 0) AveCds(cdsA); if (algo->leastsquares != 0) { for (i = 0; i < vlen; ++i) weight[i] = probs[i]; return; } if (algo->varweight != 0) { for (i = 0; i < vlen; ++i) if (variance[i] < probs[i] * algo->constant) variance[i] = probs[i] * algo->constant; HierarchVars(cdsA); for (i = 0; i < vlen; ++i) { if (variance[i] >= DBL_MAX) weight[i] = 0.0; else if (variance[i] == 0.0) weight[i] = 0.0; else weight[i] = probs[i] / variance[i]; } } /* cdsA->stats->wtnorm = NormalizeWeights(weight, vlen); */ } theseus_src/MultiPoseMix.h000644 000765 000765 00000002025 12153671503 017267 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MULTIPOSEMIX_SEEN #define MULTIPOSEMIX_SEEN int Mixture(CdsArray *cdsA, PDBCdsArray *pdbA); int Mixture_pth(CdsArray *cdsA, PDBCdsArray *pdbA); #endif theseus_src/myassert.h000644 000765 000765 00000002506 12153671503 016543 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MYASSERT_SEEN #define MYASSERT_SEEN #ifdef NDEBUG #define myassert(e) ((void)0) #else #include #define myassert(e) \ ((void) ((e) ? 0 : __myassert (#e, __FILE__, __LINE__, __func__))) #define __myassert(e, file, line, function) \ ((void)printf ("\n%s:%u: failed assertion `%s'\nin function `%s'\n\n", file, line, e, function), abort(), 0) #endif #endif theseus_src/PCAstats.c000644 000765 000765 00000073226 12153671503 016360 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "CovMat.h" #include "DLTutils.h" #include "DLTmath.h" #include "Error.h" #include "PCAstats.h" #include "pdbIO.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "pdbStats.h" #include "pdbUtils.h" #if 0 // defined(__APPLE__) #include #include #include #include #include #include static double start_time, end_time; #endif void CalcPCA(CdsArray *cdsA) { int i, j; int vlen = (int) cdsA->vlen; int upper, lower, pcanum; double **CovMat = cdsA->CovMat; double sum, runsum; PDBCds *pdbave; char pcafile_name[256]; FILE *pcavecs_fp, *pcastats_fp; double biggest, bstick; char aster; char *cov_name = NULL, *cor_name = NULL, *pcvecs_name = NULL, *pcstats_name = NULL; #if 0 //defined(__APPLE__) double milliseconds; start_time = seconds(); #endif pdbave = cdsA->pdbA->avecds; pcanum = cdsA->algo->pca; if (pcanum > cdsA->vlen) pcanum = cdsA->algo->pca = cdsA->vlen; if (pcanum > cdsA->cnum - 1) pcanum = cdsA->algo->pca = cdsA->cnum - 1; cov_name = mystrcat(cdsA->algo->rootname, "_cov.mat"); PrintCovMatGnuPlot((const double **) CovMat, vlen, cov_name); /* convert it to a correlation matrix */ if (cdsA->algo->cormat == 1) { CovMat2CorMat(CovMat, vlen); cor_name = mystrcat(cdsA->algo->rootname, "_cor.mat"); PrintCovMatGnuPlot((const double **) CovMat, vlen, cor_name); } // write_C_mat((const double **) CovMat, vlen, 8, 0); /* find the total variance */ sum = 0.0; for (i = 0; i < vlen; ++i) sum += CovMat[i][i]; lower = vlen - pcanum + 1; /* careful -- inclusive indices */ upper = vlen - 0; //cdsA->pcamat = MatAlloc(pcanum, vlen); cdsA->pcamat = MatAlloc(vlen, vlen); cdsA->pcavals = malloc(vlen * sizeof(double)); EigenGSLDest(CovMat, vlen, cdsA->pcavals, cdsA->pcamat, 1); MatTransIp(cdsA->pcamat, vlen); //MatPrint(cdsA->pcamat, vlen); /* LAPACK DSYEVR() computes selected eigenvalues, and optionally, eigenvectors of a real symmetric matrix. Find all eigenvalues (w[]) and eigenvectors (mat[][]). The pcanum eigenvalues are in the first pcanum elements of the w[] vector, ordered smallest to biggest. Weird and horrible, but true (and in fact makes sense if you think about it). */ //dsyevr_dest(CovMat, vlen, lower, upper, cdsA->pcavals, cdsA->pcamat, 1e-8); //MatPrint(cdsA->pcamat, vlen); #if 0 //defined(__APPLE__) end_time = seconds(); milliseconds = (double) (end_time - start_time) / 0.001; printf(" PCs calculated in %.3f ms\n", milliseconds); #endif pcvecs_name = mystrcat(cdsA->algo->rootname, "_pcvecs.txt"); pcstats_name = mystrcat(cdsA->algo->rootname, "_pcstats.txt"); pcavecs_fp = myfopen(pcvecs_name, "w"); pcastats_fp = myfopen(pcstats_name, "w"); if (pcavecs_fp == NULL || pcastats_fp == NULL) { fprintf(stderr, "\n ERROR: Could not open PCA files \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } runsum = 0.0; fprintf(pcastats_fp, "eigenv bstick raw raw_%% cumul_%% \n"); for (i = 0; i < pcanum; ++i) { bstick = 0.0; for (j = i+1; j <= vlen; ++j) bstick += (1.0 / (double) j); if (bstick < cdsA->pcavals[i] && cdsA->pcavals[i] > 1.0) aster = '*'; else aster = ' '; runsum += cdsA->pcavals[i]; fprintf(pcastats_fp, "%-6i %8.3f %8.3f %8.3f %8.3f %c\n", i+1, bstick, cdsA->pcavals[i], cdsA->pcavals[i] * 100.0 / sum, runsum * 100.0 / sum, aster); } fputc('\n', pcastats_fp); fprintf(pcavecs_fp, "atom "); for (j = 0; j < pcanum; ++j) fprintf(pcavecs_fp, " %3d ", j+1); fputc('\n', pcavecs_fp); for (i = 0; i < vlen; ++i) { fprintf(pcavecs_fp, "%-4d ", i+1); for (j = 0; j < pcanum; ++j) fprintf(pcavecs_fp, "%8.3f ", sqrt(cdsA->pcavals[j]) * cdsA->pcamat[j][i]); fputc('\n', pcavecs_fp); } CopyCds2PDB(pdbave, cdsA->avecds); for (i = 0; i < pcanum; ++i) { //printf("\neigenval %d: %g\n", i, cdsA->pcavals[i]); /* find largest absolute value in the eigenvector PCA */ biggest = -DBL_MAX; for (j = 0; j < vlen; ++j) if (biggest < fabs(cdsA->pcamat[i][j])) biggest = fabs(cdsA->pcamat[i][j]); /* rescale (for rasmol really) so that the largest eigenvalue component is = 99.99, i.e. the largest value allowable in the b-value column of a PDB file */ /* biggest = 1.0; */ for (j = 0; j < vlen; ++j) cdsA->pdbA->avecds->tempFactor[j] = cdsA->pcamat[i][j] * (99.99 / biggest); sprintf(pcafile_name, "%s_pc%d_ave.pdb", cdsA->algo->rootname, i+1); //strcpy(pcafile_name, mystrcat(cdsA->algo->rootname, "_pc")); //pcafile_name[11] = '\0'; //strncat(pcafile_name, itoa(i+1, &numstring[0], 10), 5); //strncat(pcafile_name, "_ave.pdb", 8); WriteAvePDBCdsFile(cdsA->pdbA, pcafile_name); } if (pcanum == vlen) { char *pcvecs_mat_name = mystrcat(cdsA->algo->rootname, "_pcvecs.mat"); for (i = 0; i < vlen; ++i) for (j = 0; j < pcanum; ++j) cdsA->pcamat[j][i] *= sqrt(cdsA->pcavals[j]); PrintCovMatGnuPlot((const double **) cdsA->pcamat, vlen, pcvecs_mat_name); free(pcvecs_mat_name); } fclose(pcastats_fp); fclose(pcavecs_fp); if (cov_name != NULL) free(cov_name); if (cor_name != NULL) free(cor_name); if (pcvecs_name != NULL) free(pcvecs_name); if (pcstats_name != NULL) free(pcstats_name); } void Calc3NPCA(CdsArray *cdsA) { int i, j; int vlen = (int) 3 * cdsA->vlen; double **mat = NULL; int upper, lower, pcanum; double **evecs = NULL, *evals = NULL; double sum, runsum; PDBCds *pdbave = NULL; char pcafile_name[256]; FILE *pcavecs_fp = NULL, *pcastats_fp = NULL; double biggest, bstick; char aster; #if 0 //defined(__APPLE__) double milliseconds; start_time = seconds(); #endif pdbave = cdsA->pdbA->avecds; mat = MatAlloc(vlen, vlen); if (cdsA->algo->pca > cdsA->cnum - 1) pcanum = cdsA->algo->pca = cdsA->cnum - 1; else pcanum = cdsA->algo->pca; /* copy over the covariance matrix */ memcpy(mat[0], cdsA->FullCovMat[0], vlen * vlen * sizeof(double)); /* MatPrint(cdsA->FullCovMat, vlen); */ /* fflush(NULL); */ /* convert it to a correlation matrix */ if (cdsA->algo->cormat == 1) CovMat2CorMat(mat, vlen); /* find the total variance */ sum = 0.0; for (i = 0; i < vlen; ++i) sum += mat[i][i]; lower = vlen - pcanum + 1; /* careful -- inclusive indices */ upper = vlen - 0; evecs = MatAlloc(vlen, vlen); evals = malloc(vlen * sizeof(double)); /* LAPACK DSYEVR() computes selected eigenvalues, and optionally, eigenvectors of a real symmetric matrix. Find all eigenvalues (w[]) and eigenvectors (mat[][]). The pcanum eigenvalues are in the first pcanum elements of the w[] vector, ordered smallest to biggest. Weird and horrible, but true (and in fact makes sense if you think about it). */ //dsyevr_opt_dest(mat, vlen, lower, upper, evals, evecs, 1e-8); EigenGSLDest(mat, vlen, evals, evecs, 1); MatTransIp(cdsA->pcamat, vlen); PrintCovMatGnuPlot((const double **) evecs, vlen, "evecs.mat"); #if 0 //defined(__APPLE__) end_time = seconds(); milliseconds = (double) (end_time - start_time) / 0.001; printf(" PCs calculated in %.3f ms (Apple CoreServices)\n", milliseconds); #endif pcavecs_fp = fopen("pcavecs.txt", "w"); pcastats_fp = fopen("pcastats.txt", "w"); if (pcavecs_fp == NULL || pcastats_fp == NULL) { fprintf(stderr, "\n ERROR1000: Could not open PCA files \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } runsum = 0.0; fprintf(pcastats_fp, "eigenv bstick raw raw_%% cumul_%% \n"); for (i = 0; i < pcanum; ++i) { bstick = 0.0; for (j = i+1; j <= vlen; ++j) bstick += (1.0 / (double) j); if (bstick < evals[i] && evals[i] > 1.0) aster = '*'; else aster = ' '; runsum += cdsA->pcavals[i]; fprintf(pcastats_fp, "%-6i %8.3f %8.3f %8.3f %8.3f %c\n", i+1, bstick, evals[i], evals[i] * 100.0 / sum, runsum * 100.0 / sum, aster); } fputc('\n', pcastats_fp); fprintf(pcavecs_fp, "atom "); for (j = 0; j < pcanum; ++j) fprintf(pcavecs_fp, " %3d ", j+1); fputc('\n', pcavecs_fp); for (i = 0; i < vlen; ++i) { fprintf(pcavecs_fp, "%-4d ", i+1); for (j = 0; j < pcanum; ++j) fprintf(pcavecs_fp, "%8.3f ", sqrt(evals[j]) * evecs[j][i]); fputc('\n', pcavecs_fp); } CopyCds2PDB(pdbave, cdsA->avecds); for (i = 0; i < pcanum; ++i) { /* find largest absolute value in the eigenvector PCA */ biggest = -DBL_MAX; for (j = 0; j < vlen; ++j) if (biggest < fabs(evecs[i][j])) biggest = fabs(evecs[i][j]); /* rescale (for rasmol really) so that the largest eigenvalue component is = 99.99, i.e. the largest value allowable in the b-value column of a PDB file */ for (j = 0; j < vlen; ++j) cdsA->pdbA->avecds->tempFactor[j] = evecs[i][j] * (99.99 / biggest); sprintf(pcafile_name, "%s_pc%d", cdsA->algo->rootname, i+1); //strncpy(pcafile_name, mystrcat(cdsA->algo->rootname, "_pc"), 11); //pcafile_name[11] = '\0'; //strncat(pcafile_name, itoa(i+1, &numstring[0], 10), 5); WriteAvePDBCdsFile(cdsA->pdbA, pcafile_name); } cdsA->pcamat = evecs; /* DLT debug -- this should be copied or dealt with better */ cdsA->pcavals = evals; fclose(pcastats_fp); fclose(pcavecs_fp); MatDestroy(&mat); } void CalcStructPCA(CdsArray *cdsA) { int i, j; int cnum = (int) cdsA->cnum; double **mat = MatAlloc(cnum, cnum); double **evecs = MatAlloc(cnum, cnum); double *w = NULL; double sum, runsum; FILE *pcavecs_fp = NULL, *pcastats_fp = NULL; if (cdsA->SCovMat == NULL) cdsA->SCovMat = MatAlloc(cnum, cnum); CalcStructCovMat(cdsA); /* copy over the covariance matrix */ memcpy(mat[0], cdsA->SCovMat[0], cnum * cnum * sizeof(double)); /* MatPrint(cdsA->SCovMat, cnum); */ /* fflush(NULL); */ /* convert it to a correlation matrix */ if (cdsA->algo->cormat == 1) CovMat2CorMat(mat, cnum); /* find the total variance */ sum = 0.0; for (i = 0; i < cnum; ++i) sum += mat[i][i]; w = (double *) malloc(cnum * sizeof(double)); EigenGSLDest(mat, cnum, w, evecs, 1); MatTransIp(evecs, cnum); pcavecs_fp = myfopen(mystrcat(cdsA->algo->rootname, "_struct_pcvecs.txt"), "w"); pcastats_fp = myfopen(mystrcat(cdsA->algo->rootname, "_struct_pcstats.txt"), "w"); if (pcavecs_fp == NULL || pcastats_fp == NULL) { fprintf(stderr, "\n ERROR: Could not open PCA files \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } runsum = 0.0; fprintf(pcastats_fp, "eigenv raw raw_%% cumul_%% \n"); for (i = cnum - 1; i >= 0; --i) { runsum += w[i]; fprintf(pcastats_fp, "%-6i %8.3f %8.3f %8.3f\n", i+1, w[i], w[i] * 100.0 / sum, runsum * 100.0 / sum); } fputc('\n', pcastats_fp); fprintf(pcavecs_fp, "model "); for (j = 0; j < cnum; ++j) fprintf(pcavecs_fp, " %3d ", j+1); fputc('\n', pcavecs_fp); for (i = 0; i < cnum; ++i) { fprintf(pcavecs_fp, "%-4d ", i+1); for (j = 0; j < cnum; ++j) fprintf(pcavecs_fp, "%8.3f ", sqrt(w[j]) * mat[j][i]); fputc('\n', pcavecs_fp); } cdsA->modpcamat = mat; cdsA->modpcavals = w; fclose(pcastats_fp); fclose(pcavecs_fp); MatDestroy(&evecs); } void WritePCAFile(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root) { FILE *pdbfile = NULL; char pcafile_name[256]; int i, j, k, m; double biggest = -DBL_MAX; const double **mat = (const double **) cdsA->pcamat; const int cvlen = cdsA->vlen; const int pvlen = parray->vlen; double tempFactor; //char numstring[5]; char covcor_str[16] = "correlation"; /* find largest absolute value in the eigenvector PCA */ for (i = 0; i < cdsA->algo->pca; ++i) { biggest = -DBL_MAX; for (j = 0; j < cvlen; ++j) { /* printf("\n%3d %3d % f", i, j, mat[i][j]); */ if (biggest < fabs(mat[cdsA->algo->pca - 1 - i][j])) biggest = fabs(mat[cdsA->algo->pca - 1 - i][j]); } /* } */ biggest = 99.99 / biggest; /* for (i = 0; i < cdsA->algo->pca; ++i) */ /* { */ /* rescale (for rasmol really) so that the largest eigenvector component is = 99.99, i.e. the largest value allowable in the b-value column of a PDB file */ if (cdsA->algo->atoms == 0) { m = 0; for (j = 0; j < cvlen; ++j) { /* skip inital PDBCds that may have been selected out */ /* DLT debug fix */ while (/* strncmp(cdsA->cds[0]->resName[j], parray->cds[0]->resName[m], 3) != 0 || */ cdsA->cds[0]->chainID[j] != parray->cds[0]->chainID[m] || cdsA->cds[0]->resSeq[j] != parray->cds[0]->resSeq[m]) { ++m; if (m >= pvlen) break; } /* while they match, set the B-factor according to the given PC */ while (/* strncmp(cdsA->cds[0]->resName[j], parray->cds[0]->resName[m], 3) == 0 && */ cdsA->cds[0]->chainID[j] == parray->cds[0]->chainID[m] && cdsA->cds[0]->resSeq[j] == parray->cds[0]->resSeq[m]) { tempFactor = mat[cdsA->algo->pca - 1 - i][j] * biggest; /* printf("\n%4d %4d % f", j, m, tempFactor); */ for (k = 0; k < parray->cnum; ++k) parray->cds[k]->tempFactor[m] = tempFactor; ++m; if (m >= pvlen) break; } if (m >= pvlen) break; } } else { for (j = 0; j < cvlen; ++j) { tempFactor = mat[cdsA->algo->pca - 1 - i][j] * biggest; for (k = 0; k < parray->cnum; ++k) parray->cds[k]->tempFactor[j] = tempFactor; } } sprintf(pcafile_name, "%s_pc%d.pdb", outfile_root, i+1); /* strncpy(pcafile_name, outfile_root, strlen(outfile_root)); */ /* pcafile_name[strlen(outfile_root)] = '\0'; */ /* strncat(pcafile_name, "_pc", 4); */ /* strncat(pcafile_name, itoa(i+1, &numstring[0], 10), 5); */ /* strcat(pcafile_name, ".pdb"); */ pdbfile = fopen(pcafile_name, "w"); if (pdbfile ==NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", pcafile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } if (cdsA->algo->cormat == 0) strncpy(covcor_str, "covariance", 10); fprintf(pdbfile, "REMARK ===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=\n"); fprintf(pdbfile, "REMARK + File made by Douglas Theobald's THESEUS program\n"); fprintf(pdbfile, "REMARK + Multiple maximum likelihood superpositioning\n"); fprintf(pdbfile, "REMARK + Principal component %3d of %s matrix in B-factor column\n", i+1, covcor_str); fprintf(pdbfile, "REMARK + All B-factors scaled by %12.3f\n", biggest); fprintf(pdbfile, "REMARK + dtheobald@brandeis.edu\n"); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); for (j = 0; j < parray->cnum; ++j) { fprintf(pdbfile, "MODEL %8d\n", j+1); PrintPDBCds(pdbfile, parray->cds[j]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } PCADestroy(cdsA); } void WriteModelPCAFile(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root) { FILE *pdbfile = NULL; char pcafile_name[256]; int i, j, k; double biggest = -DBL_MAX; const double **mat = (const double **) cdsA->modpcamat; const int pvlen = parray->vlen; const int cnum = cdsA->cnum; double tempFactor; char covcor_str[16] = "correlation"; const int pcanum = cdsA->cnum; /* find largest absolute value in the eigenvector PCA */ for (i = 0; i < pcanum; ++i) { biggest = -DBL_MAX; for (j = 0; j < cnum; ++j) { if (biggest < fabs(mat[pcanum - 1 - i][j])) biggest = fabs(mat[pcanum - 1 - i][j]); } biggest = 99.99 / biggest; /* rescale (for rasmol really) so that the largest eigenvector component is = 99.99, i.e. the largest value allowable in the b-value column of a PDB file */ for (j = 0; j < cnum; ++j) { tempFactor = mat[pcanum - 1 - i][j] * biggest; for (k = 0; k < pvlen; ++k) parray->cds[j]->tempFactor[k] = tempFactor; } sprintf(pcafile_name, "%s_mod_pca%d.pdb", outfile_root, i+1); /* strncpy(pcafile_name, outfile_root, strlen(outfile_root)); */ /* pcafile_name[strlen(outfile_root)] = '\0'; */ /* strncat(pcafile_name, "_mod_pca", 8); */ /* strncat(pcafile_name, itoa(i+1, &numstring[0], 10), 5); */ /* strcat(pcafile_name, ".pdb"); */ pdbfile = fopen(pcafile_name, "w"); if (pdbfile ==NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n\n", pcafile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } if (cdsA->algo->cormat == 0) strncpy(covcor_str, "covariance", 10); fprintf(pdbfile, "REMARK ===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=\n"); fprintf(pdbfile, "REMARK + File made by Douglas Theobald's THESEUS program\n"); fprintf(pdbfile, "REMARK + Multiple maximum likelihood superpositioning\n"); fprintf(pdbfile, "REMARK + Principal component %3d of %s matrix in B-factor column\n", i+1, covcor_str); fprintf(pdbfile, "REMARK + All B-factors scaled by %12.3f\n", biggest); fprintf(pdbfile, "REMARK + dtheobald@brandeis.edu\n"); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); for (j = 0; j < parray->cnum; ++j) { fprintf(pdbfile, "MODEL %8d\n", j+1); PrintPDBCds(pdbfile, parray->cds[j]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } PCADestroy(cdsA); } /* Writes out PDB format files with the PC eigenvector in the coordinate field. Used by CNS/XPLOR in my morph script to incrementally add the PC to the median PDB model. */ void WritePCAMorphFile(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root) { FILE *pdbfile = NULL; char pcafile_name[256]; int i, j, m, pcanum; double **vecs = cdsA->pcamat; double *vals = cdsA->pcavals; const int cvlen = 3 * cdsA->vlen; const int pvlen = parray->vlen; PDBCds *pcacds; char covcor_str[16] = "correlation"; pcacds = PDBCdsInit(); PDBCdsAlloc(pcacds, pvlen); PDBCdsCopyAll(pcacds, parray->cds[0]); memset(pcacds->x, 0, pvlen * sizeof(double)); memset(pcacds->y, 0, pvlen * sizeof(double)); memset(pcacds->z, 0, pvlen * sizeof(double)); if (cdsA->algo->pca > cdsA->cnum - 1) pcanum = cdsA->algo->pca = cdsA->cnum - 1; else pcanum = cdsA->algo->pca; CalcFullCovMat(cdsA); /* Multiply each PCA by the sqrt of the corresponding eigenvalue. If correlation matrix was used, we need to get back into std deviation space, so multiply by the sqrt of the corresponding variance */ if (cdsA->algo->cormat == 1) { for (i = 0; i < pcanum; ++i) for (j = 0; j < cvlen; ++j) /* vecs[i][j] *= sqrt(cdsA->FullCovMat[j][j] * vals[i]); */ vecs[i][j] *= sqrt(cdsA->FullCovMat[j][j]); } else if (cdsA->algo->cormat == 0) { for (i = 0; i < pcanum; ++i) for (j = 0; j < cvlen; ++j) vecs[i][j] *= sqrt(vals[i]); } for (i = 0; i < pcanum; ++i) { m = 0; for (j = 0; j < cvlen; j += 3) { /* skip inital PDBCds that may have been selected out */ while (strncmp(cdsA->cds[0]->resName[j/3], parray->cds[0]->resName[m], 3) != 0 || cdsA->cds[0]->chainID[j/3] != parray->cds[0]->chainID[m] || cdsA->cds[0]->resSeq[j/3] != parray->cds[0]->resSeq[m]) { ++m; } /* while they match */ while (strncmp(cdsA->cds[0]->resName[j/3], parray->cds[0]->resName[m], 3) == 0 && cdsA->cds[0]->chainID[j/3] == parray->cds[0]->chainID[m] && cdsA->cds[0]->resSeq[j/3] == parray->cds[0]->resSeq[m]) { pcacds->x[m] = vecs[pcanum - 1 - i][j+0]; pcacds->y[m] = vecs[pcanum - 1 - i][j+1]; pcacds->z[m] = vecs[pcanum - 1 - i][j+2]; ++m; if (m >= pvlen) break; } if (m >= pvlen) break; } sprintf(pcafile_name, "%s_pca%d_morph.pdb", outfile_root, i+1); /* strncpy(pcafile_name, outfile_root, strlen(outfile_root)); */ /* pcafile_name[strlen(outfile_root)] = '\0'; */ /* strncat(pcafile_name, "_pca", 4); */ /* strncat(pcafile_name, itoa(i+1, &numstring[0], 10), 5); */ /* strncat(pcafile_name, "_morph", 6); */ /* strcat(pcafile_name, ".pdb"); */ pdbfile = fopen(pcafile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", pcafile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } if (cdsA->algo->cormat == 0) strncpy(covcor_str, "covariance", 10); fprintf(pdbfile, "REMARK ===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=\n"); fprintf(pdbfile, "REMARK + File made by Douglas Theobald's THESEUS program \n"); fprintf(pdbfile, "REMARK + Multiple maximum likelihood superpositioning \n"); fprintf(pdbfile, "REMARK + Principal component #%d of %s matrix, one SD in cds fields \n", i+1, covcor_str); fprintf(pdbfile, "REMARK + dtheobald@brandeis.edu \n"); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); PrintPDBCds(pdbfile, pcacds); fprintf(pdbfile, "END\n"); fclose(pdbfile); } PDBCdsDestroy(&pcacds); PCADestroy(cdsA); } void WritePCAProjections(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root) { FILE *pdbfile = NULL; char pcafile_name[256]; int i, j, m, pcanum; double c; double **vecs = cdsA->pcamat; double *vals = cdsA->pcavals; const int cvlen = 3 * cdsA->vlen; const int pvlen = parray->vlen; PDBCds *pcacds; //char numstring[5], tmpstring[5]; pcacds = PDBCdsInit(); PDBCdsAlloc(pcacds, pvlen); PDBCdsCopyAll(pcacds, parray->cds[0]); if (cdsA->algo->pca > cdsA->cnum - 1) pcanum = cdsA->algo->pca = cdsA->cnum - 1; else pcanum = cdsA->algo->pca; CalcFullCovMat(cdsA); /* Multiply each PCA by the sqrt of the corresponding eigenvalue. If correlation matrix was used, we need to get back into std deviation space, so multiply by the sqrt of the corresponding variance */ if (cdsA->algo->cormat == 1) { for (i = 0; i < pcanum; ++i) for (j = 0; j < cvlen; ++j) vecs[i][j] *= sqrt(cdsA->FullCovMat[j][j] * vals[i]); } else if (cdsA->algo->cormat == 0) { for (i = 0; i < pcanum; ++i) for (j = 0; j < cvlen; ++j) vecs[i][j] *= sqrt(vals[i]); } /* for (j = 1; j <= cvlen; j++) */ /* printf("\n%f", vals[cvlen - j]); */ /* for (j = 0; j < cvlen; j++) */ /* printf("\n%f", vecs[cvlen-1][j]); */ for (i = 0; i < pcanum; ++i) { for (c = -3.0; c <= 3.0; c += 0.2) { m = 0; for (j = 0; j < cvlen; j += 3) { /* skip inital PDBCds that may have been selected out */ while (strncmp(cdsA->cds[0]->resName[j/3], parray->cds[0]->resName[m], 3) != 0 || cdsA->cds[0]->chainID[j/3] != parray->cds[0]->chainID[m] || cdsA->cds[0]->resSeq[j/3] != parray->cds[0]->resSeq[m]) { ++m; } /* while they match */ while (strncmp(cdsA->cds[0]->resName[j/3], parray->cds[0]->resName[m], 3) == 0 && cdsA->cds[0]->chainID[j/3] == parray->cds[0]->chainID[m] && cdsA->cds[0]->resSeq[j/3] == parray->cds[0]->resSeq[m]) { pcacds->x[m] = parray->cds[cdsA->cnum/2]->x[m] + c * vecs[pcanum - 1 - i][j+0]; pcacds->y[m] = parray->cds[cdsA->cnum/2]->y[m] + c * vecs[pcanum - 1 - i][j+1]; pcacds->z[m] = parray->cds[cdsA->cnum/2]->z[m] + c * vecs[pcanum - 1 - i][j+2]; ++m; if (m >= pvlen) break; } if (m >= pvlen) break; } sprintf(pcafile_name, "%s_pca%d_%+3.1f.pdb", outfile_root, i+1, c); /* strncpy(pcafile_name, outfile_root, strlen(outfile_root)); */ /* pcafile_name[strlen(outfile_root)] = '\0'; */ /* strncat(pcafile_name, "_pca", 4); */ /* strncat(pcafile_name, itoa(i+1, &numstring[0], 10), 5); */ /* sprintf(tmpstring, "_%+3.1f", c); */ /* strncat(pcafile_name, tmpstring, 5); */ /* strcat(pcafile_name, ".pdb"); */ pdbfile = fopen(pcafile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", pcafile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } fprintf(pdbfile, "REMARK ===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=\n"); fprintf(pdbfile, "REMARK + File made by Douglas Theobald's THESEUS program \n"); fprintf(pdbfile, "REMARK + Multiple maximum likelihood superpositioning \n"); fprintf(pdbfile, "REMARK + Principal component %d of correlation matrix in B-factor column \n", i+1); fprintf(pdbfile, "REMARK + dtheobald@brandeis.edu \n"); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); PrintPDBCds(pdbfile, pcacds); fprintf(pdbfile, "END\n"); fclose(pdbfile); } } PDBCdsDestroy(&pcacds); PCADestroy(cdsA); } theseus_src/PCAstats.h000644 000765 000765 00000002551 12153671503 016356 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PCASTATS_SEEN #define PCASTATS_SEEN void CalcPCA(CdsArray *cdsA); void Calc3NPCA(CdsArray *cdsA); void CalcStructPCA(CdsArray *cdsA); void WritePCAFile(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root); void WriteModelPCAFile(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root); void WritePCAMorphFile(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root); void WritePCAProjections(PDBCdsArray *parray, CdsArray *cdsA, const char *outfile_root); #endif theseus_src/PDBCds.h000644 000765 000765 00000006175 12153671503 015741 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PDBCOORDS_SEEN #define PDBCOORDS_SEEN #include "DLTmath.h" #include "msa.h" #include "Cds.h" /* A structure for mapping sequence names in an alignment to their corresponding pdbfiles */ typedef struct Seq_2_PDB { int seqnum; char **pdbfile_name; char **seqname; char *pdbfile_name_space; char *seqname_space; int *map; MSA *msa; int *singletons; } Seq2PDB; /* PDBCds is mostly for reading/writing PDB files */ typedef struct PDB_Cds { char filename[FILENAME_MAX]; int model; double **matrix; double *translation; int vlen; /* number of coordinates */ /* PDB ATOM/HETATM fields */ char **record; /* ATOM or HETATM */ unsigned int *serial; /* atom number */ char *Hnum; char **name; /* atom name, e.g. CA */ char *altLoc; /* alternate location identifier, usu A, B, or C */ char **resName; /* residue name, e.g. ALA, TYR, PHE, etc. */ char *xchainID; char *chainID; int *resSeq; /* residue number */ char *iCode; double *x; /* x,y,z atomic coordinates */ double *y; double *z; double *occupancy; double *tempFactor; /* B-factor */ char **segID; char **element; char **charge; /* not to be accessed - for space only */ char *record_space; char *name_space; char *resName_space; char *segID_space; char *element_space; char *charge_space; } PDBCds; typedef struct PDB_Cds_Array { PDBCds **cds; /* pointer to an array of cnum pointers to Cds */ PDBCds *avecds; /* average Cds of all in CdsArray */ struct Cds_Array *cdsA; /* associated CdsArray - do not free */ struct Cds_Array *scratchA; /* do not free */ int vlen; /* number of coordinates */ int cnum; /* number of Cds in array */ int *upper, *lower; int range_num; Seq2PDB *seq2pdb; } PDBCdsArray; #endif theseus_src/._pdbIO.c000644 000765 000765 00000000253 12153671503 016076 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/pdbIO.c000644 000765 000765 00000212630 12153671503 015665 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "Error.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "pdbStats.h" #include "pdbUtils.h" #include "pdbIO.h" #include "distfit.h" #include "DLTmath.h" static const char atoms0[] = "CA :C1*:C1'"; static const char atoms1[] = "N :C :O :CA :P :C1*:C1':O3*:O3':O5*:O5':C3*:C3':C4*:C4':C5*:C5'"; static const char atoms3[] = "CA :CB :P :C1*:C1'"; static int atom_selxn(char *name, int mode, char *useratoms) { const char *atoms = NULL; if (useratoms != NULL) mode = 10; if (mode == 4) { if (strchr(name, 'H') == NULL) return (1); else return (0); } switch(mode) { case 0: /* "CA :P " */ atoms = atoms0; break; case 1: /* "N :C :O :CA :P :O3*:O5*:C3*:C4*:C5*:" */ atoms = atoms1; break; case 2: /* all atoms */ return (1); break; case 3: /* "CA :CB :P " */ atoms = atoms3; break; case 10: /* user defined atom strings */ atoms = useratoms; break; } if (strstr(atoms, name) != NULL) return (1); else return (0); } static int range_selxn(int chainID, char *chains, int resSeq, int *lower, int *upper, int range_num) { int i; for (i = 0; i < range_num; ++i) { if (resSeq >= lower[i] && resSeq <= upper[i] && (chains[i] == chainID || chains[i] == 0)) return (1); } return(0); } /* A bunch of XPLOR-correcting silliness, mostly hydrogen format stuff */ static void XPLORcorrections(PDBCds *pdbcds, int record) { char tmpname[5]; /* assigne chainID based upon segID */ if (!isalpha(pdbcds->chainID[record]) && isalpha(pdbcds->segID[record][0])) pdbcds->chainID[record] = pdbcds->segID[record][0]; /* fix hydrogens and primes for nucleic acids */ if (strncmp(pdbcds->name[record], "H5'", 3) == 0) { memcpy(pdbcds->name[record], "H5*", 3); pdbcds->Hnum[record] = '1'; } else if (strncmp(pdbcds->name[record], "5''", 3) == 0) { memcpy(pdbcds->name[record], "H5*", 3); pdbcds->Hnum[record] = '2'; } else if (strncmp(pdbcds->name[record], "H2'", 3) == 0) { memcpy(pdbcds->name[record], "H2*", 3); pdbcds->Hnum[record] = '1'; } else if (strncmp(pdbcds->name[record], "2''", 3) == 0) { memcpy(pdbcds->name[record], "H2*", 3); pdbcds->Hnum[record] = '2'; } /* fix all remaining primes */ if (pdbcds->name[record][2] == '\'') pdbcds->name[record][2] = '*'; if (pdbcds->Hnum[record] == 'H' && pdbcds->name[record][2] != '*') { /*printf("\n before: Hnum = %c, name = %3s -- serial = %d ", pdbcds->Hnum[record], pdbcds->name[record], pdbcds->serial[record]);*/ pdbcds->Hnum[record] = pdbcds->name[record][2]; tmpname[0] = 'H'; tmpname[1] = '\0'; strcat(tmpname, pdbcds->name[record]); memcpy(pdbcds->name[record], tmpname, 3); /*printf("\n after: Hnum = %c, name = %3s", pdbcds->Hnum[record], pdbcds->name[record]);*/ } else if (pdbcds->name[record][0] == 'H' && isdigit(pdbcds->name[record][2])) { /*printf("\n before: Hnum = %c, name = %3s -- serial = %d ", pdbcds->Hnum[record], pdbcds->name[record], pdbcds->serial[record]);*/ pdbcds->Hnum[record] = pdbcds->name[record][2]; pdbcds->name[record][2] = ' '; /*printf("\n after: Hnum = %c, name = %3s", pdbcds->Hnum[record], pdbcds->name[record]);*/ } /* assign atomic element field */ pdbcds->element[record][1] = pdbcds->name[record][0]; /* change nucleic acid base names from three-letter to one-letter */ if ( strncmp(pdbcds->resName[record], "ADE", 3) == 0) memcpy(pdbcds->resName[record], " A", 3); else if (strncmp(pdbcds->resName[record], "CYT", 3) == 0) memcpy(pdbcds->resName[record], " C", 3); else if (strncmp(pdbcds->resName[record], "GUA", 3) == 0) memcpy(pdbcds->resName[record], " G", 3); else if (strncmp(pdbcds->resName[record], "THY", 3) == 0) memcpy(pdbcds->resName[record], " T", 3); else if (strncmp(pdbcds->resName[record], "URA", 3) == 0) memcpy(pdbcds->resName[record], " U", 3); else if (strncmp(pdbcds->resName[record], "URI", 3) == 0) memcpy(pdbcds->resName[record], " U", 3); } /* http://www.wwpdb.org/documentation/format33/sect9.html */ /* Coordinate Section, ATOM, Version 3.3: July, 2011 COLUMNS DATA TYPE FIELD DEFINITION ------------------------------------------------------------------------------------- 1 - 6 Record name "ATOM " 7 - 11 Integer serial Atom serial number. 13 - 16 Atom name Atom name. 17 Character altLoc Alternate location indicator. 18 - 20 Residue name resName Residue name. 22 Character chainID Chain identifier. 23 - 26 Integer resSeq Residue sequence number. 27 AChar iCode Code for insertion of residues. 31 - 38 Real(8.3) x Orthogonal coordinates for X in Angstroms. 39 - 46 Real(8.3) y Orthogonal coordinates for Y in Angstroms. 47 - 54 Real(8.3) z Orthogonal coordinates for Z in Angstroms. 55 - 60 Real(6.2) occupancy Occupancy. 61 - 66 Real(6.2) tempFactor Temperature factor. 77 - 78 LString(2) element Element symbol, right-justified. 79 - 80 LString(2) charge Charge on the atom. */ static void ScanPDBLine(char *buff, PDBCds *cp, int j, int amber) { char *endline = NULL; //char amber_atom_name = buff[12]; endline = strpbrk(&buff[54], "\r\n\f"); if (endline != NULL) /* kill the newline, if there */ *endline = '\0'; //if (!isdigit(amber_atom_name) && !isspace(amber_atom_name)) if (amber) /* for nonstandard PDB files, with atom name in wrong column (shifted one to the left, such as with AMBER8, hosers) */ { /* 1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 ATOM 145 N VAL A 25 32.433 16.336 57.540 1.00 11.92 A1 N ATOM 146 CA VAL A 25 31.132 16.439 58.160 1.00 11.85 A1 C ATOM 15088 1HG1 ILE 28 -3.430 4.303 -6.057 1.00 0.00 H ATOM 7580 HD23 LEU 1724 111.285 90.889 -61.535 */ /* # COLs LEN DATA TYPE FIELD DEFINITION */ sscanf(&buff[0], "%6c", cp->record[j]); /* 1 0-5 6 Record name "ATOM " */ sscanf(&buff[6], "%5u", &cp->serial[j]); /* 2 6-10 5 Integer serial Atom serial number. */ sscanf(&buff[12], "%3c", cp->name[j]); /* 4 12-14 4(3) Atom name Atom name. -- unofficial, nonstandard PDB (AMBER8 format, hosers) */ sscanf(&buff[15], "%1c", &cp->Hnum[j]); /* 3 15 1 hydrogen number, (!official). */ sscanf(&buff[16], "%1c", &cp->altLoc[j]); /* 5 16 1 Character altLoc Alternate location indicator. */ sscanf(&buff[17], "%3c", cp->resName[j]); /* 6 17-19 3 Residue name resName Residue name. */ sscanf(&buff[20], "%1c", &cp->xchainID[j]); /* 7 20 1 Character xchainID Chain identifier (!official). */ sscanf(&buff[21], "%1c", &cp->chainID[j]); /* 8 21 1 Character chainID Chain identifier. */ sscanf(&buff[22], "%4d", &cp->resSeq[j]); /* 9 22-25 4 Integer resSeq Residue sequence number. */ sscanf(&buff[26], "%1c", &cp->iCode[j]); /* 10 26 1 AChar iCode Code for insertion of residues. */ sscanf(&buff[30], "%8lf", &cp->x[j]); /* 11 30-37 8 Real(8.3) x Orthogonal coordinates for X */ sscanf(&buff[38], "%8lf", &cp->y[j]); /* 12 38-45 8 Real(8.3) y Orthogonal coordinates for Y */ sscanf(&buff[46], "%8lf", &cp->z[j]); /* 13 46-53 8 Real(8.3) z Orthogonal coordinates for Z */ sscanf(&buff[54], "%6lf", &cp->occupancy[j]); /* 14 54-59 6 Real(6.2) occupancy Occupancy. */ sscanf(&buff[60], "%6lf", &cp->tempFactor[j]);/* 15 60-65 6 Real(6.2) tempFactor Temperature factor. */ sscanf(&buff[72], "%4c", cp->segID[j]); /* 16 72-75 4 LString(4) segID Segment identifier, left-just. */ sscanf(&buff[76], "%2c", cp->element[j]); /* 17 76-77 2 LString(2) element Element symbol, right-just. */ sscanf(&buff[78], "%2c", cp->charge[j]); /* 18 78-79 2 LString(2) charge Charge on the atom. */ } else /* standard PDB format http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/guide2.2_frame.html */ { /* 1 2 3 4 5 6 7 8 012345678901234567890123456789012345678901234567890123456789012345678901234567890 ATOM 145 N VAL A 25 32.433 16.336 57.540 1.00 11.92 A1 N ATOM 146 CA VAL A 25 31.132 16.439 58.160 1.00 11.85 A1 C ATOM 15088 1HG1 ILE 28 -3.430 4.303 -6.057 1.00 0.00 H ATOM 7580 HD23 LEU 1724 111.285 90.889 -61.535 */ /* # COLs LEN DATA TYPE FIELD DEFINITION */ sscanf(&buff[0], "%6c", cp->record[j]); /* 1 0-5 6 Record name "ATOM " */ sscanf(&buff[6], "%5u", &cp->serial[j]); /* 2 6-10 5 Integer serial Atom serial number. */ sscanf(&buff[12], "%1c", &cp->Hnum[j]); /* 3 12 1 hydrogen number, usu (!official). */ sscanf(&buff[13], "%3c", cp->name[j]); /* 4 13-15 4(3) Atom name Atom name. */ sscanf(&buff[16], "%1c", &cp->altLoc[j]); /* 5 16 1 Character altLoc Alternate location indicator. */ sscanf(&buff[17], "%3c", cp->resName[j]); /* 6 17-19 3 Residue name resName Residue name. */ sscanf(&buff[20], "%1c", &cp->xchainID[j]); /* 7 20 1 Character xchainID Chain identifier (!official). */ sscanf(&buff[21], "%1c", &cp->chainID[j]); /* 8 21 1 Character chainID Chain identifier. */ sscanf(&buff[22], "%4d", &cp->resSeq[j]); /* 9 22-25 4 Integer resSeq Residue sequence number. */ sscanf(&buff[26], "%1c", &cp->iCode[j]); /* 10 26 1 AChar iCode Code for insertion of residues. */ sscanf(&buff[30], "%8lf", &cp->x[j]); /* 11 30-37 8 Real(8.3) x Orthogonal coordinates for X */ sscanf(&buff[38], "%8lf", &cp->y[j]); /* 12 38-45 8 Real(8.3) y Orthogonal coordinates for Y */ sscanf(&buff[46], "%8lf", &cp->z[j]); /* 13 46-53 8 Real(8.3) z Orthogonal coordinates for Z */ sscanf(&buff[54], "%6lf", &cp->occupancy[j]); /* 14 54-59 6 Real(6.2) occupancy Occupancy. */ sscanf(&buff[60], "%6lf", &cp->tempFactor[j]);/* 15 60-65 6 Real(6.2) tempFactor Temperature factor. */ sscanf(&buff[72], "%4c", cp->segID[j]); /* 16 72-75 4 LString(4) segID Segment identifier, left-just. */ sscanf(&buff[76], "%2c", cp->element[j]); /* 17 76-77 2 LString(2) element Element symbol, right-just. */ sscanf(&buff[78], "%2c", cp->charge[j]); /* 18 78-79 2 LString(2) charge Charge on the atom. */ //printf("%4d:%4d %d %d \'%s\'\n", i, j, cp->serial[j], cp->Hnum[j], cp->name[j]); } } /* reads all coordinate fields for each model in a pdb file */ int ReadPDBCds(char *pdbfile_name, PDBCdsArray *pdbA, int cds_i, int modelnum, int amber, int fix_atom_names) { //char buff[99]; int bufflen = 256; char *buff = NULL; int i, j, pos; FILE *pdbfile = NULL; char pdbdir[FILENAME_MAX], dirpdbfile_name[FILENAME_MAX]; PDBCds **cds = pdbA->cds; PDBCds *cp = NULL; buff = calloc(bufflen, sizeof(char)); if (buff == NULL) { perror("\n\n ERROR"); fprintf(stderr, "\n\n ERROR_071: could not allocate memory for buff. \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } buff[bufflen-1] = '\0'; pdbfile = fopen(pdbfile_name, "r"); if (pdbfile == NULL) { if (getenv("PDBDIR") != NULL) { strncpy(pdbdir, getenv("PDBDIR"), FILENAME_MAX); strncpy(pdbdir, getenv("PDBDIR"), FILENAME_MAX); strncpy(dirpdbfile_name, pdbdir, FILENAME_MAX - 1); strncat(dirpdbfile_name, pdbfile_name, FILENAME_MAX - strlen(pdbfile_name) - 1); pdbfile = fopen(dirpdbfile_name, "r"); } if (pdbfile == NULL) { perror("\n\n ERROR"); fprintf(stderr, "\n\n ERROR71: file \"%s\" not found. \n", pdbfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } } for (i = 0; i < modelnum; ++i) { pos = cds_i + i; cp = cds[pos]; /* move to next model */ if (modelnum > 1) { while (fgets(buff, bufflen, pdbfile) != NULL) { if (strncmp(buff, "MODEL", 5) == 0 || strncmp(buff, "REMARK FRAME:", 13) == 0 || strncmp(buff, "REMARK OPLS-AA", 15) == 0) // DLTPU { cp->model = i; break; } } } mystrncpy(cp->filename, pdbfile_name, FILENAME_MAX - 1); /* read in the model's cds */ j = 0; while (fgets(buff, bufflen, pdbfile)) { if (j >= cp->vlen || strncmp(buff, "ENDMDL", 6) == 0 || strncmp(buff, "END", 3) == 0) { break; } /* if the line is an ATOM or HETATM record */ if (strncmp(buff, "ATOM ", 6) == 0 || strncmp(buff, "HETATM", 6) == 0) { ScanPDBLine(buff, cp, j, amber); if (fix_atom_names == 1) XPLORcorrections(cp, j); if (isfinite(cp->occupancy[j]) == 0) cp->occupancy[j] = 1.0; ++j; } } } //PrintPDBCds(stdout, pdbA->cds[0]); free(buff); fclose(pdbfile); return(EXIT_SUCCESS); } // CdsArray // *GetDefaultCdsSel(CdsArray *baseA, PDBCdsArray *pdbA) // { // int vlen, slxnlen = 0; // int *selection_index = NULL; /* array of ints corresponding to selected atoms */ // int i, lower, upper, pdbi; // // if (pdbA->cnum < 2) // { // fprintf(stderr, "\n ERROR23: Number of cds in pdbfiles is less than 2. \n"); // PrintTheseusTag(); // exit(EXIT_FAILURE); // } // // CdsArrayAllocNum(baseA, pdbA->cnum); // // for (pdbi = 0; pdbi < pdbA->cnum; ++pdbi) // { // lower = 0; // upper = vlen = pdbA->cds[pdbi]->vlen; // // if (upper - 4 < lower) // { // fprintf(stderr, "\n ERROR: upper residue bound must be at least 3 greater than the lower bound. \n"); // PrintTheseusTag(); // exit(EXIT_FAILURE); // } // // selection_index = (int *) malloc (vlen * sizeof(int)); // if (selection_index == NULL) // { // perror("\n\n ERROR"); // fprintf(stderr, "\n ERROR: could not allocate memory for selection_index in GetCdsSelection(). \n"); // PrintTheseusTag(); // exit(EXIT_FAILURE); // } // // slxnlen = 0; // for (i = 0; i < vlen; ++i) // { // if ( strncmp(pdbA->cds[pdbi]->record[i], "ATOM ", 6) == 0 // && ( pdbA->cds[pdbi]->altLoc[i] == ' ' // || pdbA->cds[pdbi]->altLoc[i] == 'A' // || pdbA->cds[pdbi]->altLoc[i] == '1') // /* && strncmp(pdbA->cds[pdbi]->resName[i], "GLY", 3) != 0 */ /* DLT - skip glycines for now */ // && atom_selxn(pdbA->cds[pdbi]->name[i], baseA->algo->atoms, baseA->algo->atomslxn /* DLT - use '3' to get CBs */) == 1) // { // selection_index[slxnlen] = i; // ++slxnlen; // } // } // // baseA->cds[pdbi] = CdsInit(); // CdsAlloc(baseA->cds[pdbi], slxnlen); // // baseA->cds[pdbi]->model = pdbA->cds[pdbi]->model; // strcpy(baseA->cds[pdbi]->filename, pdbA->cds[pdbi]->filename); // // for (i = 0; i < slxnlen; ++i) // { // strncpy(baseA->cds[pdbi]->resName[i], pdbA->cds[pdbi]->resName[selection_index[i]], 4); // baseA->cds[pdbi]->resSeq[i] = pdbA->cds[pdbi]->resSeq[selection_index[i]]; // baseA->cds[pdbi]->x[i] = pdbA->cds[pdbi]->x[selection_index[i]]; // baseA->cds[pdbi]->y[i] = pdbA->cds[pdbi]->y[selection_index[i]]; // baseA->cds[pdbi]->z[i] = pdbA->cds[pdbi]->z[selection_index[i]]; // baseA->cds[pdbi]->o[i] = pdbA->cds[pdbi]->occupancy[selection_index[i]]; // baseA->cds[pdbi]->b[i] = pdbA->cds[pdbi]->tempFactor[selection_index[i]]; // } // // free(selection_index); // } // // baseA->vlen = slxnlen; // baseA->avecds = CdsInit(); // CdsAlloc(baseA->avecds, slxnlen); // /*PrintCds(baseA->cds[0]); // PrintCds(baseA->cds[1]);*/ // // return (baseA); // } /* static int */ /* isdelim(char character, char *delims) */ /* { */ /* int i, len; */ /* */ /* len = strlen(delims); */ /* */ /* for (i = 0; i < len; ++i) */ /* { */ /* if (character == delims[i]) */ /* return(1); */ /* } */ /* return (0); */ /* } */ static int GetSlxnLen(PDBCdsArray *pdbA, const int crds, Algorithm *algo, char *chains, int *lower, int *upper, const int range_num, int *selection_index, int rev) { int i, vlen; vlen = 0; for (i = 0; i < pdbA->cds[crds]->vlen; ++i) { /* printf("\n%s, %s, %c, %c, %d", */ /* pdbA->cds[crds]->record[i], */ /* pdbA->cds[crds]->name[i], */ /* pdbA->cds[crds]->altLoc[i], */ /* pdbA->cds[crds]->chainID[i], */ /* pdbA->cds[crds]->resSeq[i]); */ /* fflush(NULL); */ if ( ( strncmp(pdbA->cds[crds]->record[i], "ATOM ", 6) == 0 || strncmp(pdbA->cds[crds]->record[i], "HETATM", 6) == 0) && atom_selxn(pdbA->cds[crds]->name[i], algo->atoms, algo->atomslxn) == 1 && (pdbA->cds[crds]->altLoc[i] == ' ' || pdbA->cds[crds]->altLoc[i] == 'A') && range_selxn(pdbA->cds[crds]->chainID[i], chains, pdbA->cds[crds]->resSeq[i], lower, upper, range_num) == rev) /* DLT debug FIX THIS!!!! */ { if (selection_index != NULL) selection_index[vlen] = i; ++vlen; } } return(vlen); } void GetCdsSelection(CdsArray *baseA, PDBCdsArray *pdbA) { int vlen, last_len; int *selection_index = NULL; /* array of ints corresponding to selected atoms */ int i, j; char *chains = NULL; /* array of chars holding chain IDs of ranges in the selection criteria */ int *upper = NULL, *lower = NULL; /* an array of ints holding the upper and lower range bounds */ int selection_len; char **endptr = NULL; int range_num = 1; /* number of residue ranges specified in selection */ char **selections = NULL; /* an array of range_num strings to hold each range selection */ char delims[] = ":"; if (baseA->algo->selection != NULL) { selection_len = strlen(baseA->algo->selection); for(i = 0; i < selection_len; ++i) { if (baseA->algo->selection[i] == ':') ++range_num; } selections = (char **) calloc(range_num, sizeof(char *)); lower = (int *) calloc(range_num, sizeof(int)); upper = (int *) calloc(range_num, sizeof(int)); chains = (char *) calloc(range_num, sizeof(char)); if (selections == NULL || lower == NULL || upper == NULL || chains == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1000: could not allocate memory for selections in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < range_num; ++i) { selections[i] = (char *) calloc(128, sizeof(char)); if (selections[i] == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1001: could not allocate memory for selections[] in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } } /* if the user specified XPLOR/CNS-style atoms, translate them to standard PDB format (DNA primes should be "*", not "'") */ for (i = 0; i < strlen(baseA->algo->selection); ++i) if (baseA->algo->selection[i] == '\'') baseA->algo->selection[i] = '*'; /* copy each range selection string into the 'selections[]' array */ mystrncpy(selections[0], strtok(baseA->algo->selection, delims), 127); for (i = 1; i < range_num; ++i) mystrncpy(selections[i], strtok(NULL, delims), 127); /* for (i = 0; i < range_num; ++i) */ /* printf"\n selections[%d] = %s", i, selections[i]); */ for (j = 0; j < range_num; ++j) { /* parse residue number range */ selection_len = strlen(selections[j]); i = 0; while(isspace(selections[j][i]) && i < selection_len) ++i; if (isalpha(selections[j][i])) { chains[j] = toupper(selections[j][i]); ++i; } else chains[j] = 0; if (isalpha(selections[j][i])) { fprintf(stderr, "\n ERROR1002: incorrect format for chainID selection (too many characters). \n"); Usage(0); exit(EXIT_FAILURE); } if (isdigit(selections[j][i])) { lower[j] = (int) strtol(&selections[j][i], endptr, 10); while(selections[j][i] != '-' && i < selection_len) ++i; ++i; while(isspace(selections[j][i]) && i < selection_len) ++i; upper[j] = (int) strtol(&selections[j][i], endptr, 10); } else { lower[j] = 0; upper[j] = pdbA->vlen - 1; } } } else { range_num = 1; selections = (char **) calloc(1, sizeof(char *)); lower = (int *) calloc(1, sizeof(int)); upper = (int *) calloc(1, sizeof(int)); chains = (char *) calloc(1, sizeof(char)); selections[0] = (char *) calloc(128, sizeof(char)); if (selections == NULL || lower == NULL || upper == NULL || chains == NULL || selections[0] == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1003: could not allocate memory for selections in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } lower[0] = -INT_MAX; upper[0] = INT_MAX; } /* if (upper[0] - 4 < lower[0]) */ /* { */ /* fprintf(stderr, "\n ERROR876: upper residue bound must be at least 3 greater than the lower bound. %d %d \n", */ /* upper[0], lower[0]); */ /* PrintTheseusTag(); */ /* exit(EXIT_FAILURE); */ /* } */ selection_index = (int *) calloc (pdbA->vlen, sizeof(int)); if (selection_index == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1004: could not allocate memory for selection_index in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } /* First count the number of selected atoms for each structure, and make sure they are all the same */ last_len = vlen = 0; for (i = 0; i < pdbA->cnum; ++i) { // printf("\n%s, %s, %c, %c, %d", // pdbA->cds[i]->record[i], // pdbA->cds[i]->name[i], // pdbA->cds[i]->altLoc[i], // pdbA->cds[i]->chainID[i], // pdbA->cds[i]->resSeq[i]); // fflush(NULL); last_len = vlen; if (baseA->algo->revsel == 0) vlen = GetSlxnLen(pdbA, i, baseA->algo, chains, lower, upper, range_num, NULL, 1); else vlen = GetSlxnLen(pdbA, i, baseA->algo, chains, lower, upper, range_num, NULL, 0); if (i > 0 && vlen != last_len) { fprintf(stderr, "\n ERROR1: length of selection is (%d) different from preceding cds (%d) in GetCdsSelection() \n", vlen, i+1); PrintTheseusTag(); exit(EXIT_FAILURE); } if (vlen < 3) { fprintf(stderr, "\n ERROR3: 'vlen' is too small (%d) in GetCdsSelection(); not enough atoms selected in cds %d. \n", vlen, i+1); PrintTheseusTag(); exit(EXIT_FAILURE); } } /* Now allocate based on this length */ /* baseA = CdsArrayInit(); */ /* NB!!: we don't need to initialize, since the pointer was passed above */ CdsArrayAlloc(baseA, pdbA->cnum, vlen); CdsArraySetup(baseA); /* Now get the selections again and read them in this time */ for (j = 0; j < pdbA->cnum; ++j) { if (baseA->algo->revsel == 0) vlen = GetSlxnLen(pdbA, j, baseA->algo, chains, lower, upper, range_num, selection_index, 1); else vlen = GetSlxnLen(pdbA, j, baseA->algo, chains, lower, upper, range_num, selection_index, 0); baseA->cds[j]->model = pdbA->cds[j]->model; strncpy(baseA->cds[j]->filename, pdbA->cds[j]->filename, FILENAME_MAX - 1); for (i = 0; i < baseA->vlen; ++i) { strncpy(baseA->cds[j]->resName[i], pdbA->cds[j]->resName[selection_index[i]], 3); baseA->cds[j]->chainID[i] = pdbA->cds[j]->chainID[selection_index[i]]; baseA->cds[j]->resSeq[i] = pdbA->cds[j]->resSeq[selection_index[i]]; baseA->cds[j]->x[i] = pdbA->cds[j]->x[selection_index[i]]; baseA->cds[j]->y[i] = pdbA->cds[j]->y[selection_index[i]]; baseA->cds[j]->z[i] = pdbA->cds[j]->z[selection_index[i]]; baseA->cds[j]->o[i] = 1.0;/* pdbA->cds[j]->occupancy[selection_index[i]]; */ /* DLT debug - shouldn't need to do this, I think prob is in SuperPose() */ baseA->cds[j]->b[i] = pdbA->cds[j]->tempFactor[selection_index[i]]; } } /* PrintCds(baseA->cds[0]); */ /* PrintCds(baseA->cds[1]); */ for (i = 0; i < range_num; ++i) free(selections[i]); free(selections); free(selection_index); free(upper); free(lower); free(chains); } void GetCdsSelection_old(CdsArray *baseA, PDBCdsArray *pdbA) { int vlen; int *selection_index = NULL; /* array of ints corresponding to selected atoms */ int i, j; char *chains = NULL; /* array of chars holding chain IDs of ranges in the selection criteria */ int *upper = NULL, *lower = NULL; /* an array of ints holding the upper and lower range bounds */ int selection_len; char **endptr = NULL; int range_num = 1; /* number of residue ranges specified in selection */ char **selections = NULL; /* an array of range_num strings to hold each range selection */ char delims[] = ":"; if (baseA->algo->selection != NULL) { selection_len = strlen(baseA->algo->selection); for(i = 0; i < selection_len; ++i) { if (baseA->algo->selection[i] == ':') ++range_num; } selections = (char **) calloc(range_num, sizeof(char *)); lower = (int *) calloc(range_num, sizeof(int)); upper = (int *) calloc(range_num, sizeof(int)); chains = (char *) calloc(range_num, sizeof(char)); if (selections == NULL || lower == NULL || upper == NULL || chains == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1000: could not allocate memory for selections in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < range_num; ++i) { selections[i] = (char *) calloc(128, sizeof(char)); if (selections[i] == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1001: could not allocate memory for selections[] in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } } /* if the user specified XPLOR/CNS-style atoms, translate them to standard PDB format (DNA primes should be "*", not "'") */ for (i = 0; i < strlen(baseA->algo->selection); ++i) if (baseA->algo->selection[i] == '\'') baseA->algo->selection[i] = '*'; /* copy each range selection string into the 'selections[]' array */ mystrncpy(selections[0], strtok(baseA->algo->selection, delims), 127); for (i = 1; i < range_num; ++i) mystrncpy(selections[i], strtok(NULL, delims), 127); /* for (i = 0; i < range_num; ++i) */ /* printf"\n selections[%d] = %s", i, selections[i]); */ for (j = 0; j < range_num; ++j) { /* parse residue number range */ selection_len = strlen(selections[j]); i = 0; while(isspace(selections[j][i]) && i < selection_len) ++i; if (isalpha(selections[j][i])) { chains[j] = toupper(selections[j][i]); ++i; } else chains[j] = 0; if (isalpha(selections[j][i])) { fprintf(stderr, "\n ERROR1002: incorrect format for chainID selection (too many characters). \n"); Usage(0); exit(EXIT_FAILURE); } if (isdigit(selections[j][i])) { lower[j] = (int) strtol(&selections[j][i], endptr, 10); while(selections[j][i] != '-' && i < selection_len) ++i; ++i; while(isspace(selections[j][i]) && i < selection_len) ++i; upper[j] = (int) strtol(&selections[j][i], endptr, 10); } else { lower[j] = 0; upper[j] = pdbA->vlen - 1; } } } else { range_num = 1; selections = (char **) calloc(1, sizeof(char *)); lower = (int *) calloc(1, sizeof(int)); upper = (int *) calloc(1, sizeof(int)); chains = (char *) calloc(1, sizeof(char)); selections[0] = (char *) calloc(128, sizeof(char)); if (selections == NULL || lower == NULL || upper == NULL || chains == NULL || selections[0] == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1003: could not allocate memory for selections in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } lower[0] = -INT_MAX; upper[0] = INT_MAX; } /* if (upper[0] - 4 < lower[0]) */ /* { */ /* fprintf(stderr, "\n ERROR876: upper residue bound must be at least 3 greater than the lower bound. %d %d \n", */ /* upper[0], lower[0]); */ /* PrintTheseusTag(); */ /* exit(EXIT_FAILURE); */ /* } */ selection_index = (int *) calloc (pdbA->vlen, sizeof(int)); if (selection_index == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1004: could not allocate memory for selection_index in GetCdsSelection(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } vlen = 0; if (baseA->algo->revsel == 0) { for (i = 0; i < pdbA->vlen; ++i) { /* printf("\n%s, %s, %c, %c, %d", */ /* pdbA->cds[0]->record[i], */ /* pdbA->cds[0]->name[i], */ /* pdbA->cds[0]->altLoc[i], */ /* pdbA->cds[0]->chainID[i], */ /* pdbA->cds[0]->resSeq[i]); */ if ( ( strncmp(pdbA->cds[0]->record[i], "ATOM ", 6) == 0 || strncmp(pdbA->cds[0]->record[i], "HETATM", 6) == 0) && atom_selxn(pdbA->cds[0]->name[i], baseA->algo->atoms, baseA->algo->atomslxn) == 1 && (pdbA->cds[0]->altLoc[i] == ' ' || pdbA->cds[0]->altLoc[i] == 'A') && range_selxn(pdbA->cds[0]->chainID[i], chains, pdbA->cds[0]->resSeq[i], lower, upper, range_num) == 1) /* DLT debug FIX THIS!!!! */ { selection_index[vlen] = i; ++vlen; } } } else { for (i = 0; i < pdbA->vlen; ++i) { /* printf("\n\n%s, %s, %c, %c, %d\n", */ /* pdbA->cds[0]->record[i], */ /* pdbA->cds[0]->name[i], */ /* pdbA->cds[0]->altLoc[i], */ /* pdbA->cds[0]->chainID[i], */ /* pdbA->cds[0]->resSeq[i]); */ if ( ( strncmp(pdbA->cds[0]->record[i], "ATOM ", 6) == 0 || strncmp(pdbA->cds[0]->record[i], "HETATM", 6) == 0) && atom_selxn(pdbA->cds[0]->name[i], baseA->algo->atoms, baseA->algo->atomslxn) == 1 && (pdbA->cds[0]->altLoc[i] == ' ' || pdbA->cds[0]->altLoc[i] == 'A') && range_selxn(pdbA->cds[0]->chainID[i], chains, pdbA->cds[0]->resSeq[i], lower, upper, range_num) == 0) /* DLT debug FIX THIS!!!! */ { selection_index[vlen] = i; ++vlen; } } } if (vlen < 3) { fprintf(stderr, "\n ERROR3: 'vlen' is too small (%d) in GetCdsSelection(); not enough atoms selected. \n", vlen); PrintTheseusTag(); exit(EXIT_FAILURE); } /* baseA = CdsArrayInit(); */ /* NB!!: we don't need to initialize, since the pointer was passed above */ CdsArrayAlloc(baseA, pdbA->cnum, vlen); CdsArraySetup(baseA); for (i = 0; i < pdbA->cnum; ++i) { baseA->cds[i]->model = pdbA->cds[i]->model; strncpy(baseA->cds[i]->filename, pdbA->cds[i]->filename, FILENAME_MAX - 1); } for (j = 0; j < pdbA->cnum; ++j) { for (i = 0; i < baseA->vlen; ++i) { strncpy(baseA->cds[j]->resName[i], pdbA->cds[j]->resName[selection_index[i]], 3); baseA->cds[j]->chainID[i] = pdbA->cds[j]->chainID[selection_index[i]]; baseA->cds[j]->resSeq[i] = pdbA->cds[j]->resSeq[selection_index[i]]; baseA->cds[j]->x[i] = pdbA->cds[j]->x[selection_index[i]]; baseA->cds[j]->y[i] = pdbA->cds[j]->y[selection_index[i]]; baseA->cds[j]->z[i] = pdbA->cds[j]->z[selection_index[i]]; baseA->cds[j]->o[i] = 1.0;/* pdbA->cds[j]->occupancy[selection_index[i]]; */ /* DLT debug - shouldn't need to do this, I think prob is in SuperPose() */ baseA->cds[j]->b[i] = pdbA->cds[j]->tempFactor[selection_index[i]]; } } /* PrintCds(baseA->cds[0]); */ /* PrintCds(baseA->cds[1]); */ for (i = 0; i < range_num; ++i) free(selections[i]); free(selections); free(selection_index); free(upper); free(lower); free(chains); } PDBCdsArray *GetPDBCds(char **argv_array, int narguments, int fmodel, int amber, int fix_atom_names) { int i, j, k; int *models_per_pdb = NULL; int *len_array = NULL; int cnum, models, vlen, last_vlen; char pdbfile_name[FILENAME_MAX], pdbdir[FILENAME_MAX], dirpdbfile_name[FILENAME_MAX]; char buff[99]; FILE *pdbfile = NULL; PDBCdsArray *pdbA = NULL; if (getenv("PDBDIR") != NULL) strncpy(pdbdir, getenv("PDBDIR"), FILENAME_MAX); vlen = last_vlen = 0; models_per_pdb = (int *) calloc(narguments, sizeof(int)); len_array = (int *) calloc(narguments, sizeof(int)); if (models_per_pdb == NULL || len_array == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR1: could not allocate memory for 'models_per_pdb' or 'len_array' in GetPDBCds(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } /* count models and atoms, verify consistency and allocate */ cnum = 0; for (i = 0; i < narguments; ++i) { strncpy(pdbfile_name, argv_array[i], 255); pdbfile = fopen(pdbfile_name, "r"); if (pdbfile == NULL) { strncpy(dirpdbfile_name, pdbdir, FILENAME_MAX - 1); strncat(dirpdbfile_name, pdbfile_name, FILENAME_MAX - strlen(pdbfile_name) - 1); pdbfile = fopen(dirpdbfile_name, "r"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR73: file \"%s\" not found. \n", pdbfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } } models = 0; last_vlen = 0; while (fgets(buff, (int) sizeof(buff), pdbfile) != NULL) { if (strncmp(buff, "MODEL", 5) == 0 || strncmp(buff, "REMARK FRAME:", 13) == 0 || strncmp(buff, "REMARK OPLS-AA", 15) == 0) // DLTPU { vlen = 0; while (fgets(buff, sizeof(buff), pdbfile)) { if ((strncmp(buff, "END", 3) == 0) || (strncmp(buff, "ENDMDL", 6) == 0)) // DLTPU break; else if (strncmp(buff, "ATOM ", 6) == 0 || strncmp(buff, "HETATM", 6) == 0) ++vlen; } /* printf("\n vlen1 = %d", vlen); */ if (fmodel == 1) break; else if ((models > 0) && (vlen != last_vlen)) { fprintf(stderr, "\n WARNING1005: cds #%d in \"%s\" has a different atom number (%d) than the preceding cds (%d). \n", models + 1, pdbfile_name, vlen, last_vlen); /* PrintTheseusTag(); */ /* exit(EXIT_FAILURE); */ } else if (vlen < 3) { fprintf(stderr, "\n WARNING1006: cds #%d in \"%s\" has no selected atoms. \n", models + 1, pdbfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } else { last_vlen = vlen; } ++models; } } if (models != 0 && fmodel == 0) { models_per_pdb[i] = models; cnum += models; } else if (models != 0 && fmodel == 1) /* read only the first model */ { models_per_pdb[i] = 1; cnum += 1; } else { models_per_pdb[i] = 1; ++cnum; vlen = 0; rewind(pdbfile); while (fgets(buff, sizeof(buff), pdbfile) != NULL) { if (strncmp(buff, "END", 3) == 0 || (strncmp(buff, "ENDMDL", 6) == 0)) break; else if (strncmp(buff, "ATOM ", 6) == 0 || strncmp(buff, "HETATM", 6) == 0) ++vlen; } } fclose(pdbfile); if (vlen < 3) { fprintf(stderr, "\n ERROR_002: 'vlen' is too small (%d) in GetPDBCds()", vlen); fprintf(stderr, "\n Too few atoms read. \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } len_array[i] = vlen; //printf("\n vlen[%d] = %d", i, vlen); } pdbA = PDBCdsArrayInit(); PDBCdsArrayAllocNum(pdbA, cnum); k = 0; for (i = 0; i < narguments; ++i) { for (j = 0; j < models_per_pdb[i]; ++j) { /* pdbA->cds[k] = PDBCdsInit(); */ /* already initialized and partially allocated above */ PDBCdsAlloc(pdbA->cds[k], len_array[i]); ++k; } } /* read in all cds for all pdb files */ for (i = 0, j = 0; i < narguments && j < cnum; ++i) { strncpy(pdbfile_name, argv_array[i], FILENAME_MAX - 1); ReadPDBCds(pdbfile_name, pdbA, j, models_per_pdb[i], amber, fix_atom_names); j += models_per_pdb[i]; } free(models_per_pdb); free(len_array); return(pdbA); } void PrintCds(Cds *cds) { int i; fprintf(stdout, "\n veclen = %d \n", cds->vlen); fprintf(stdout, " filename = %s \n", cds->filename); fprintf(stdout, " model = %d \n", cds->model); for (i = 0; i < cds->vlen; ++i) { fprintf(stdout, "%4d %3s %4d %8.3f %8.3f %8.3f %8.3f\n", i+1, cds->resName[i], cds->resSeq[i], cds->x[i], cds->y[i], cds->z[i], cds->o[i]); } printf(" END \n\n"); fflush(NULL); } /* Prints out a set of PDB coordinates (one model) adding TER cards when appropriate and renumbering the 'serial' field from 1 it can handle two character chain IDs (xchainID & chainID) */ void PrintPDBCds(FILE *pdbfile, PDBCds *pdbcds) { int i; unsigned int serial = 1; for (i = 0; i < pdbcds->vlen; ++i) { /* r s Hn ar xc r i x y z o tF sI e c */ /* ATOM 1949 1HB ARG A 255 19.326 -3.835 -3.438 1.00 1.31 H */ fprintf(pdbfile, /* r s H n aL rN x c rSiC x y z o tF sI e c */ "%-6.6s%5u %1c%3.3s%1c%-3.3s%1c%1c%4d%1c %8.3f%8.3f%8.3f%6.2f%6.2f %-4.4s%2.2s%2.2s\n", pdbcds->record[i], serial, pdbcds->Hnum[i], pdbcds->name[i], pdbcds->altLoc[i], pdbcds->resName[i], pdbcds->xchainID[i], pdbcds->chainID[i], pdbcds->resSeq[i], pdbcds->iCode[i], pdbcds->x[i], pdbcds->y[i], pdbcds->z[i], pdbcds->occupancy[i], pdbcds->tempFactor[i], pdbcds->segID[i], pdbcds->element[i], pdbcds->charge[i]); /* fflush(NULL); */ ++serial; /* add TER cards at end of ATOM chains */ /* first expression evaluates whether at end of internal ATOM chain */ /* second expression evaluates if at end of cds and ATOM chain */ if ( ((i + 1) < pdbcds->vlen && ( strncmp(pdbcds->record[i], "ATOM ", 6) == 0 || strncmp(pdbcds->record[i], "HETATM", 6) == 0 ) && (pdbcds->chainID[i] != pdbcds->chainID[i+1] || pdbcds->xchainID[i] != pdbcds->xchainID[i+1])) || ((i + 1) == pdbcds->vlen && ( strncmp(pdbcds->record[i], "ATOM ", 6) == 0 || strncmp(pdbcds->record[i], "HETATM", 6) == 0 )) || (i < pdbcds->vlen - 1 && IsNameCAorP(pdbcds->name[i]) && IsNameCAorP(pdbcds->name[i+1]) && strncmp(pdbcds->name[i], pdbcds->name[i+1], 3) != 0) /* (SqrPDBCdsDist(pdbcds, i, pdbcds, i + 1) > 64) */ /* DLT debug -- this should just check backbone atoms */ ) { fprintf(pdbfile, "%-6.6s%5u %-3.3s%1c%1c%4d%1c\n", "TER", serial , pdbcds->resName[i], pdbcds->xchainID[i], pdbcds->chainID[i], pdbcds->resSeq[i], pdbcds->iCode[i]); ++serial; } } fflush(NULL); } void PrintCds2File(FILE *pdbfile, Cds *cds) { int i; unsigned int serial = 1; for (i = 0; i < cds->vlen; ++i) { /* r s Hn ar xc r i x y z o tF sI e c */ /* ATOM 1949 1HB ARG A 255 19.326 -3.835 -3.438 1.00 1.31 H */ fprintf(pdbfile, /* r s H n aL rN x c rSiC x y z o tF sI e c */ "%-6.6s%5u %3.3s %-3.3s %1c%4d %8.3f%8.3f%8.3f%6.2f%6.2f\n", "ATOM", serial, "CA ", cds->resName[i], cds->chainID[i], cds->resSeq[i], cds->x[i], cds->y[i], cds->z[i], cds->o[i], cds->b[i]); /* fflush(NULL); */ ++serial; /* add TER cards at end of ATOM chains */ /* first expression evaluates whether at end of internal ATOM chain */ /* second expression evaluates if at end of cds and ATOM chain */ /* if ( */ /* ((i + 1) < cds->vlen && */ /* ( strncmp(cds->record[i], "ATOM ", 6) == 0 || strncmp(cds->record[i], "HETATM", 6) == 0 ) */ /* && */ /* (cds->chainID[i] != cds->chainID[i+1] || cds->xchainID[i] != cds->xchainID[i+1])) */ /* || */ /* ((i + 1) == cds->vlen && */ /* ( strncmp(cds->record[i], "ATOM ", 6) == 0 || strncmp(cds->record[i], "HETATM", 6) == 0 )) */ /* || */ /* (i < cds->vlen - 1 && */ /* IsNameCAorP(cds->name[i]) && */ /* IsNameCAorP(cds->name[i+1]) && */ /* strncmp(cds->name[i], cds->name[i+1], 3) != 0) */ /* ) */ /* { */ /* fprintf(pdbfile, */ /* "%-6.6s%5u %-3.3s%1c%1c%4d%1c\n", */ /* "TER", serial , cds->resName[i], */ /* cds->xchainID[i], cds->chainID[i], cds->resSeq[i], */ /* cds->iCode[i]); */ /* ++serial; */ /* } */ } fflush(NULL); } void PrintOccPDBCds(FILE *pdbfile, PDBCds *pdbcds) { int i; unsigned int serial = 1; for (i = 0; i < pdbcds->vlen; ++i) { if (pdbcds->occupancy[i] == 1.0) { /* r s Hn ar xc r i x y z o tF sI e c */ /* ATOM 1949 1HB ARG A 255 19.326 -3.835 -3.438 1.00 1.31 H */ fprintf(pdbfile, /* r s H n aL rN x c rSiC x y z o tF sI e c */ "%-6.6s%5u %1c%3.3s%1c%-3.3s%1c%1c%4d%1c %8.3f%8.3f%8.3f%6.2f%6.2f %-4.4s%2.2s%2.2s\n", pdbcds->record[i], serial, pdbcds->Hnum[i], pdbcds->name[i], pdbcds->altLoc[i], pdbcds->resName[i], pdbcds->xchainID[i], pdbcds->chainID[i], pdbcds->resSeq[i], pdbcds->iCode[i], pdbcds->x[i], pdbcds->y[i], pdbcds->z[i], pdbcds->occupancy[i], pdbcds->tempFactor[i], pdbcds->segID[i], pdbcds->element[i], pdbcds->charge[i]); /* fflush(NULL); */ ++serial; /* add TER cards at end of ATOM chains */ /* first expression evaluates whether at end of internal ATOM chain */ /* second expression evaluates if at end of cds and ATOM chain */ if ( ((i + 1) < pdbcds->vlen && ( strncmp(pdbcds->record[i], "ATOM ", 6) == 0 || strncmp(pdbcds->record[i], "HETATM", 6) == 0 ) && (pdbcds->chainID[i] != pdbcds->chainID[i+1] || pdbcds->xchainID[i] != pdbcds->xchainID[i+1])) || ((i + 1) == pdbcds->vlen && ( strncmp(pdbcds->record[i], "ATOM ", 6) == 0 || strncmp(pdbcds->record[i], "HETATM", 6) == 0)) || (i < pdbcds->vlen - 1 && IsNameCAorP(pdbcds->name[i]) && IsNameCAorP(pdbcds->name[i+1]) && strncmp(pdbcds->name[i], pdbcds->name[i+1], 3) != 0) /* (SqrPDBCdsDist(pdbcds, i, pdbcds, i + 1) > 64) */ /* DLT debug -- this should just check backbone atoms */ ) { fprintf(pdbfile, "%-6.6s%5u %-3.3s%1c%1c%4d%1c\n", "TER", serial , pdbcds->resName[i], pdbcds->xchainID[i], pdbcds->chainID[i], pdbcds->resSeq[i], pdbcds->iCode[i]); ++serial; } } } fflush(NULL); } int IsNameCAorP(char *name) { if (strlen(name) < 3) return(0); else if (strncmp(name, "CA ", 3) == 0 || strncmp(name, "P ", 3) == 0) return(1); else return(0); } // int // ReadCds(char *pdbfile_name, CdsArray *cdsA, int cds_index, int modelnum) // { // char buff[99], alt; // int i = 0; // int ncoord; // FILE *pdbfile = NULL; // // pdbfile = fopen(pdbfile_name, "r"); // if (pdbfile == NULL) // { // fprintf(stderr, "\n ERROR: file \"%s\" not found. \n", pdbfile_name); // PrintTheseusTag(); // exit(EXIT_FAILURE); // } // // if (cdsA->cds[cds_index]->vlen == 0) // { // while (fgets(buff, sizeof(buff), pdbfile)) // { // if (strncmp(buff, "ENDMDL", 6) == 0 || // strncmp(buff, "END ", 6) == 0) // break; // // if (!strncmp(buff, "ATOM ", 6) // && ( strncmp(&buff[13], "CA ", 3) == 0 // || strncmp(&buff[13], "P ", 3) == 0)) // { // alt = buff[16]; /* alternate position indicator */ // if (alt == ' ' || alt == 'A' || alt == '1' || alt == 'L' || alt == 'O') // ++i; // } // } // // cdsA->vlen = i; // rewind(pdbfile); // } // // for (i = 0; i < modelnum; ++i) // { // /* move to next model */ // while (fgets(buff, sizeof(buff), pdbfile)) // { // if (!strncmp(buff, "MODEL", 5)) // { // cdsA->cds[cds_index + i]->model = i; // break; // } // } // // /* read in the model's cds */ // ncoord = 0; // while (fgets(buff, sizeof(buff), pdbfile)) // { // if (!strncmp(buff, "ENDMDL", 6) || // !strncmp(buff, "END ", 6)) // break; // // if (!strncmp(buff, "ATOM ", 6) && // (!strncmp(&buff[13], "CA ", 3) || // /*!strncmp(&buff[13], "CB ", 3) ||*/ // !strncmp(&buff[13], "P ", 3))) // { // alt = buff[16]; /* alternate position indicator */ // if (alt == ' ' || alt == 'A' || alt == '1' || alt == 'L' || alt == 'O') // { // sscanf(&buff[17], // "%3c%*1c%4d%*4c%8lf%8lf%8lf%6lf%6lf", // cdsA->cds[cds_index + i]->resName[ncoord], // &cdsA->cds[cds_index + i]->resSeq[ncoord], // &cdsA->cds[cds_index + i]->x[ncoord], // &cdsA->cds[cds_index + i]->y[ncoord], // &cdsA->cds[cds_index + i]->z[ncoord], // &cdsA->cds[cds_index + i]->o[ncoord], // &cdsA->cds[cds_index + i]->b[ncoord]); // // ncoord++; // } // } // } // } // // fclose(pdbfile); // return (EXIT_SUCCESS); // } void WriteModelFile(PDBCdsArray *pdbA, char *outfile_name) { FILE *pdbfile = NULL; int i; /* ////////////////////////////////////////////////////////////// */ pdbfile = myfopen(outfile_name, "w"); if (pdbfile ==NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); for (i = 0; i < pdbA->cnum; ++i) { fprintf(pdbfile, "MODEL %8d\n", i+1); PrintPDBCds(pdbfile, pdbA->cds[i]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } void WriteTheseusModelFile(PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats, char *outfile_name) { FILE *pdbfile = NULL; int i; /* ////////////////////////////////////////////////////////////// */ /* pdbfile = fopen(outfile_name, "w"); */ /* if (pdbfile ==NULL) */ /* { */ /* perror("\n ERROR"); */ /* fprintf(stderr, */ /* "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); */ /* PrintTheseusTag(); */ /* exit(EXIT_FAILURE); */ /* } */ pdbfile = myfopen(outfile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); PrintModelFileStats(pdbfile, pdbA, algo, stats); for (i = 0; i < pdbA->cnum; ++i) { fprintf(pdbfile, "MODEL %8d\n", i+1); PrintPDBCds(pdbfile, pdbA->cds[i]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } void WriteTheseusModelFileNoStats(PDBCdsArray *pdbA, Algorithm *algo, char *outfile_name) { FILE *pdbfile = NULL; int i; /* ////////////////////////////////////////////////////////////// */ /* pdbfile = fopen(outfile_name, "w"); */ /* if (pdbfile ==NULL) */ /* { */ /* perror("\n ERROR"); */ /* fprintf(stderr, */ /* "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); */ /* PrintTheseusTag(); */ /* exit(EXIT_FAILURE); */ /* } */ pdbfile = myfopen(outfile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); for (i = 0; i < pdbA->cnum; ++i) { fprintf(pdbfile, "MODEL %8d\n", i+1); PrintPDBCds(pdbfile, pdbA->cds[i]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } void WriteTheseusCdsModelFile(CdsArray *cdsA, char *outfile_name) { FILE *pdbfile = NULL; int i; /* ////////////////////////////////////////////////////////////// */ pdbfile = myfopen(outfile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); //PrintModelFileStats(pdbfile, pdbA, algo, stats); for (i = 0; i < cdsA->cnum; ++i) { fprintf(pdbfile, "MODEL %8d\n", i+1); PrintCds2File(pdbfile, cdsA->cds[i]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } void WriteTheseusPDBFiles(PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats) { FILE *pdbfile = NULL; int i; char outfile_name[FILENAME_MAX]; for (i = 0; i < pdbA->cnum; ++i) { strncpy(outfile_name, algo->rootname, strlen(algo->rootname)+1); strcat(outfile_name, "_"); strncat(outfile_name, pdbA->cds[i]->filename, strlen(pdbA->cds[i]->filename)+1); //strcpy(outfile_name, getroot(pdbA->cds[i]->filename)); //strcat(outfile_name, "_ths.pdb"); pdbfile = myfopen(outfile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); PrintModelFileStats(pdbfile, pdbA, algo, stats); PrintPDBCds(pdbfile, pdbA->cds[i]); fprintf(pdbfile, "END\n"); fclose(pdbfile); } } void WriteOlveModelFile(PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats, char *outfile_name) { FILE *pdbfile = NULL; int i; /* ////////////////////////////////////////////////////////////// */ pdbfile = myfopen(outfile_name, "w"); if (pdbfile ==NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); PrintModelFileStats(pdbfile, pdbA, algo, stats); for (i = 0; i < pdbA->cnum; ++i) { fprintf(pdbfile, "MODEL %8d\n", i+1); PrintOccPDBCds(pdbfile, pdbA->cds[i]); fprintf(pdbfile, "ENDMDL\n"); } fprintf(pdbfile, "END\n"); fclose(pdbfile); } void PrintTheseusModelHeader(FILE *pdbfile) { time_t tod; time(&tod); fprintf(pdbfile, "REMARK ===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-=\n"); fprintf(pdbfile, "REMARK + File made by THESEUS +\n"); fprintf(pdbfile, "REMARK + Multiple maximum likelihood superpositioning +\n"); fprintf(pdbfile, "REMARK + Author Douglas L. Theobald +\n"); fprintf(pdbfile, "REMARK + dtheobald@brandeis.edu +\n"); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); fprintf(pdbfile, "REMARK\n"); fprintf(pdbfile, "REMARK THESEUS v%s run by user '%-.21s' at %s", VERSION, getenv("USER"), asctime(localtime(&tod))); fprintf(pdbfile, "REMARK on machine '%-.55s'\n", getenv("HOST")); fprintf(pdbfile, "REMARK in directory '%-.55s'\n", getenv("PWD")); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); } void PrintModelFileStats(FILE *pdbfile, PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats) { int i; for (i = 0; i < strlen(algo->cmdline); i += 71) fprintf(pdbfile, "REMARK %-.71s\n", &algo->cmdline[i]); fprintf(pdbfile, "REMARK\n"); for (i = 0; i < pdbA->cnum; ++i) fprintf(pdbfile, "REMARK MODEL %8d %s %6d\n", i+1, pdbA->cds[i]->filename, pdbA->cds[i]->vlen); fprintf(pdbfile, "REMARK\n"); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); fprintf(pdbfile, "REMARK unweighted %10.5f\n", stats->stddev); fprintf(pdbfile, "REMARK Classical pairwise %10.5f\n", stats->ave_paRMSD); fprintf(pdbfile, "REMARK Maximum Likelihood %10.5f\n", stats->mlRMSD); if (algo->hierarch != 0) fprintf(pdbfile, "REMARK Hierarchical var (%3.2e, %3.2e) chi^2 %10.5f\n", stats->hierarch_p1, stats->hierarch_p2, stats->hierarch_chi2); if (algo->htrans != 0) fprintf(pdbfile, "REMARK Translation normal chi^2 %10.5f\n", stats->htrans_chi2); fprintf(pdbfile, "REMARK Log Likelihood %11.2f\n", stats->logL); fprintf(pdbfile, "REMARK AIC %11.2f\n", stats->AIC); fprintf(pdbfile, "REMARK BIC %11.2f\n", stats->BIC); fprintf(pdbfile, "REMARK Rotational, translational, covar chi^2 %11.2f\n", stats->chi2); if (algo->hierarch != 0) { fprintf(pdbfile, "REMARK Hierarchical var (%3.2e, %3.2e) chi^2 %11.2f\n", stats->hierarch_p1, stats->hierarch_p2, stats->hierarch_chi2); fprintf(pdbfile, "REMARK Omnibus chi^2 %11.2f\n", stats->omnibus_chi2); } if (algo->htrans != 0) fprintf(pdbfile, "REMARK Translation normal chi^2 %10.5f\n", stats->htrans_chi2); fprintf(pdbfile, "REMARK skewness %7.3f\n", stats->skewness[3]); fprintf(pdbfile, "REMARK skewness Z-value %7.3f\n", fabs(stats->skewness[3]/stats->SES)); fprintf(pdbfile, "REMARK kurtosis %7.3f\n", stats->kurtosis[3]); fprintf(pdbfile, "REMARK kurtosis Z-value %7.3f\n", fabs(stats->kurtosis[3]/stats->SEK)); fprintf(pdbfile, "REMARK =-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===\n"); } void WriteCdsFile(Cds *cds, char *outfile_name) { PDBCdsArray *pdbA = PDBCdsArrayInit(); PDBCdsArrayAlloc(pdbA, 0, cds->vlen); CopyCds2PDB(pdbA->avecds, cds); WritePDBCdsFile(pdbA->avecds, outfile_name); PDBCdsArrayDestroy(&pdbA); } void WritePDBCdsFile(PDBCds *cds, char *file_name) { FILE *pdbfile = NULL; pdbfile = myfopen(file_name, "w"); if (pdbfile ==NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", file_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); PrintPDBCds(pdbfile, cds); fprintf(pdbfile, "END\n\n"); fclose(pdbfile); } void WriteAveCdsFile(CdsArray *cdsA, char *outfile_name) { PDBCdsArray *pdbA = PDBCdsArrayInit(); PDBCdsArrayAlloc(pdbA, 0, cdsA->vlen); CopyCds2PDB(pdbA->avecds, cdsA->avecds); WriteAvePDBCdsFile(pdbA, outfile_name); PDBCdsArrayDestroy(&pdbA); } void WriteAveCds(CdsArray *cdsA, char *outfile_name) { FILE *pdbfile = NULL; pdbfile = myfopen(outfile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); PrintCds2File(pdbfile, cdsA->avecds); fprintf(pdbfile, "END\n"); fclose(pdbfile); } /* writes a pdb file of the average cds */ void WriteAvePDBCdsFile(PDBCdsArray *pdbA, char *outfile_name) { FILE *pdbfile = NULL; /* char avecds_filename[512]; */ /* strcpy(avecds_filename, getroot(outfile_name)); */ /* strcat(outfile_name, "_ave.pdb"); */ pdbfile = myfopen(outfile_name, "w"); if (pdbfile ==NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n\n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } PrintTheseusModelHeader(pdbfile); PrintPDBCds(pdbfile, pdbA->avecds); fprintf(pdbfile, "END\n\n"); fclose(pdbfile); } void WriteBinPDBCdsArray(PDBCdsArray *pdbA) { int i, cnum, vlen; FILE *fp = NULL; fp = fopen("theseus.bin", "wb"); cnum = pdbA->cnum; vlen = pdbA->vlen; fwrite("theseus binary", sizeof(char), 14, fp); fwrite(&cnum, sizeof(int), 1, fp); fwrite(&vlen, sizeof(int), 1, fp); /* fwrite(pdbA->var, sizeof(double), vlen, fp); */ /* fwrite(pdbA->paRMSD, sizeof(double), cnum, fp); */ for (i = 0; i < cnum; ++i) WriteBinPDBCds(pdbA->cds[i], fp); WriteBinPDBCds(pdbA->avecds, fp); fclose(fp); } PDBCdsArray *ReadBinPDBCdsArray(char *filename) { int i, cnum, vlen; FILE *fp = NULL; PDBCdsArray *pdbA; char bincheck[14]; fp = fopen(filename, "rb"); if (fp == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR738: file \"%s\" not found. \n", filename); PrintTheseusTag(); exit(EXIT_FAILURE); } fread(bincheck, sizeof(char), 14, fp); if (strncmp(bincheck, "theseus binary", 14) != 0) { perror("\n ERROR"); fprintf(stderr, "\n ERROR748: file \"%s\" does not appear to be a THESEUS binary data file. \n", filename); PrintTheseusTag(); exit(EXIT_FAILURE); } fread(&cnum, sizeof(int), 1, fp); fread(&vlen, sizeof(int), 1, fp); pdbA = PDBCdsArrayInit(); PDBCdsArrayAllocNum(pdbA, cnum); /* fread(pdbA->var, sizeof(double), vlen, fp); */ /* fread(pdbA->paRMSD, sizeof(double), cnum, fp); */ for (i = 0; i < cnum; ++i) ReadBinPDBCds(pdbA->cds[i], fp); ReadBinPDBCds(pdbA->avecds, fp); fclose(fp); return(pdbA); } void WriteBinPDBCds(PDBCds *pdbcds, FILE *fp) { int vlen; vlen = pdbcds->vlen; fwrite(&vlen, sizeof(int), 1, fp); fwrite(pdbcds->filename, sizeof(char), FILENAME_MAX, fp); fwrite(&pdbcds->model, sizeof(int), 1, fp); WriteBinMatrix(pdbcds->matrix, 3, 3, fp); fwrite(pdbcds->translation, sizeof(double), 3, fp); fwrite(pdbcds->serial, sizeof(int), vlen, fp); fwrite(pdbcds->Hnum, sizeof(char), vlen, fp); fwrite(pdbcds->altLoc, sizeof(char), vlen, fp); fwrite(pdbcds->xchainID, sizeof(char), vlen, fp); fwrite(pdbcds->chainID, sizeof(char), vlen, fp); fwrite(pdbcds->resSeq, sizeof(int), vlen, fp); fwrite(pdbcds->iCode, sizeof(char), vlen, fp); fwrite(pdbcds->x, sizeof(double), vlen, fp); fwrite(pdbcds->y, sizeof(double), vlen, fp); fwrite(pdbcds->z, sizeof(double), vlen, fp); fwrite(pdbcds->occupancy, sizeof(double), vlen, fp); fwrite(pdbcds->tempFactor, sizeof(double), vlen, fp); fwrite(pdbcds->record_space, sizeof(char), 8 * vlen, fp); fwrite(pdbcds->name_space, sizeof(char), 4 * vlen, fp); fwrite(pdbcds->resName_space, sizeof(char), 4 * vlen, fp); fwrite(pdbcds->segID_space, sizeof(char), 8 * vlen, fp); fwrite(pdbcds->element_space, sizeof(char), 4 * vlen, fp); fwrite(pdbcds->charge_space, sizeof(char), 4 * vlen, fp); } void ReadBinPDBCds(PDBCds *pdbcds, FILE *fp) { int vlen; fread(&vlen, sizeof(int), 1, fp); PDBCdsAlloc(pdbcds, vlen); fread(pdbcds->filename, sizeof(char), FILENAME_MAX, fp); fread(&pdbcds->model, sizeof(int), 1, fp); ReadBinMatrix(pdbcds->matrix, fp); fread(pdbcds->translation, sizeof(double), 3, fp); fread(pdbcds->serial, sizeof(int), vlen, fp); fread(pdbcds->Hnum, sizeof(char), vlen, fp); fread(pdbcds->altLoc, sizeof(char), vlen, fp); fread(pdbcds->xchainID, sizeof(char), vlen, fp); fread(pdbcds->chainID, sizeof(char), vlen, fp); fread(pdbcds->resSeq, sizeof(int), vlen, fp); fread(pdbcds->iCode, sizeof(char), vlen, fp); fread(pdbcds->x, sizeof(double), vlen, fp); fread(pdbcds->y, sizeof(double), vlen, fp); fread(pdbcds->z, sizeof(double), vlen, fp); fread(pdbcds->occupancy, sizeof(double), vlen, fp); fread(pdbcds->tempFactor, sizeof(double), vlen, fp); fread(pdbcds->record_space, sizeof(char), 8 * vlen, fp); fread(pdbcds->name_space, sizeof(char), 4 * vlen, fp); fread(pdbcds->resName_space, sizeof(char), 4 * vlen, fp); fread(pdbcds->segID_space, sizeof(char), 8 * vlen, fp); fread(pdbcds->element_space, sizeof(char), 4 * vlen, fp); fread(pdbcds->charge_space, sizeof(char), 4 * vlen, fp); } void WriteBinMatrix(double **mat, int rows, int cols, FILE *fp) { fwrite(&rows, sizeof(int), 1, fp); fwrite(&cols, sizeof(int), 1, fp); fwrite(&mat[0][0], sizeof(double), rows * cols, fp); } void ReadBinMatrix(double **mat, FILE *fp) { int rows, cols; fread(&rows, sizeof(int), 1, fp); fread(&cols, sizeof(int), 1, fp); fread(&mat[0][0], sizeof(double), rows * cols, fp); } theseus_src/pdbIO.h000644 000765 000765 00000006066 12153671503 015676 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PDBIO_SEEN #define PDBIO_SEEN #include "pdbMalloc.h" int ReadPDBCds(char *pdbfile_name, PDBCdsArray *pdbA, int cds_i, int modelnum, int amber, int fix_atom_names); /* void */ /* XPLORcorrections(PDBCds *pdbcds, int record); */ void GetCdsSelection(CdsArray *baseA, PDBCdsArray *pdbA); CdsArray *GetCdsSel(CdsArray *baseA, PDBCdsArray *pdbA); /* CdsArray */ /* *GetDefaultCdsSel(CdsArray *baseA, PDBCdsArray *pdbA); */ /* static int */ /* atom_selxn(char *record, int mode); */ /* int */ /* range_selxn(int chainID, char *chains, int resSeq, int *lower, int *upper, int range_num); */ PDBCdsArray *GetPDBCds(char **argv_array, int narguments, int fmodel, int amber, int fix_atom_names); void PrintCds(Cds *cds); void PrintPDBCds(FILE *pdbfile, PDBCds *pdbcds); void PrintCds2File(FILE *pdbfile, Cds *cds); void PrintOccPDBCds(FILE *pdbfile, PDBCds *pdbcds); int IsNameCAorP(char *name); /* int */ /* ReadCds(char *pdbfile_name, CdsArray *cdsA, int cds_index, int modelnum); */ void WriteModelFile(PDBCdsArray *pdbA, char *outfile_name); void WriteTheseusModelFile(PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats, char *outfile_name); void WriteTheseusModelFileNoStats(PDBCdsArray *pdbA, Algorithm *algo, char *outfile_name); void WriteTheseusCdsModelFile(CdsArray *cdsA, char *outfile_name); void WriteTheseusPDBFiles(PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats); void PrintTheseusModelHeader(FILE *pdbfile); void PrintModelFileStats(FILE *pdbfile, PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats); void WriteOlveModelFile(PDBCdsArray *pdbA, Algorithm *algo, Statistics *stats, char *outfile_name); void WriteCdsFile(Cds *cds, char *outfile_name); void WritePDBCdsFile(PDBCds *cds, char *file_name); void WriteAveCdsFile(CdsArray *cdsA, char *outfile_name); void WriteAveCds(CdsArray *cdsA, char *outfile_name); void WriteAvePDBCdsFile(PDBCdsArray *pdbA, char *outfile_name); void WriteBinPDBCdsArray(PDBCdsArray *pdbA); PDBCdsArray *ReadBinPDBCdsArray(char *filename); void WriteBinPDBCds(PDBCds *pdbcds, FILE *fp); void ReadBinPDBCds(PDBCds *pdbcds, FILE *fp); void WriteBinMatrix(double **mat, int rows, int cols, FILE *fp); void ReadBinMatrix(double **mat, FILE *fp); #endif theseus_src/pdbMalloc.c000644 000765 000765 00000056314 12153671503 016572 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "DLTutils.h" #include "Error.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "Cds.h" #include "PDBCds.h" #include "DLTmath.h" Seq2PDB *Seq2pdbInit(void) { Seq2PDB *seq2pdb = NULL; seq2pdb = malloc(sizeof(Seq2PDB)); seq2pdb->pdbfile_name = NULL; seq2pdb->seqname = NULL; seq2pdb->map = NULL; seq2pdb->singletons = NULL; seq2pdb->pdbfile_name_space = NULL; seq2pdb->seqname_space = NULL; return(seq2pdb); } void Seq2pdbAlloc(Seq2PDB *seq2pdb, const int seqnum) { int i; seq2pdb->seqnum = seqnum; seq2pdb->pdbfile_name = (char **) malloc(seqnum * sizeof(char *)); seq2pdb->seqname = (char **) malloc(seqnum * sizeof(char *)); seq2pdb->map = (int *) calloc(seqnum, sizeof(int)); /* allocate space for the fields in total */ seq2pdb->pdbfile_name_space = (char *) calloc(FILENAME_MAX * seqnum, sizeof(char)); seq2pdb->seqname_space = (char *) calloc(128 * seqnum, sizeof(char)); if ( seq2pdb->pdbfile_name == NULL || seq2pdb->pdbfile_name == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR73: could not allocate memory in function Seq2pdbAlloc(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } /* now 'point' the pointers */ for (i = 0; i < seqnum; ++i) { seq2pdb->pdbfile_name[i] = seq2pdb->pdbfile_name_space + (i * FILENAME_MAX); seq2pdb->seqname[i] = seq2pdb->seqname_space + (i * 128); } } void Seq2pdbDestroy(Seq2PDB **seq2pdb_ptr) { Seq2PDB *seq2pdb = *seq2pdb_ptr; free(seq2pdb->pdbfile_name_space); free(seq2pdb->seqname_space); free(seq2pdb->pdbfile_name); free(seq2pdb->seqname); free(seq2pdb->map); if (seq2pdb->singletons != NULL) free(seq2pdb->singletons); MSAfree(&(seq2pdb->msa)); free(seq2pdb); *seq2pdb_ptr = NULL; } void AlgorithmDestroy(Algorithm *algo) { int i; /* printf("\n AlgorithmDestroy(%p)", algo);fflush(NULL); */ if (algo->argv != NULL) { for (i = 0; i < algo->argc; ++i) if (algo->argv[i] != NULL) free(algo->argv[i]); free(algo->argv); } free(algo); } Algorithm *AlgorithmInit(void) { Algorithm *algo = (Algorithm *) malloc (sizeof(Algorithm)); if (algo == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR6: could not allocate memory in function CdsArrayInit(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } /* printf("\n AlgorithmInit(%p)", algo);fflush(NULL); */ algo->argv = NULL; mystrcpy(algo->rootname, "theseus"); algo->weight = 0; algo->verbose = 0; /* verbose behavior = 1 */ algo->method = 3; /* 7: LAPACK SVD, 10: my classic Jacobi SVD */ algo->print_trans = 0; algo->write_file = 1; algo->print_weight = 0; algo->precision = 1e-7; algo->iterations = 200; algo->selection = NULL; algo->atomslxn = NULL; algo->revsel = 0; algo->atoms = 0; algo->reflection = 0; algo->embedave = 0; /* 2 = biased ML embedded structure */ algo->landmarks = 0; algo->writestats = 1; algo->random = 0; algo->pca = 0; algo->fullpca = 0; algo->cormat = 1; algo->tenberge = 0; algo->morph = 0; algo->stats = 0; algo->constant = -1e-40; /* If negative, finds min var empirically */ algo->info = 0; algo->princaxes = 1; algo->nullrun = 0; algo->binary = 0; algo->modelpca = 0; algo->raxes[0] = algo->raxes[1] = algo->raxes[2] = 1.0; algo->mbias = 0; algo->notrans = 0; algo->norot = 0; algo->alignment = 0; algo->fmodel = 0; algo->covweight = 0; algo->varweight = 1; algo->hierarch = 1; algo->leastsquares = 0; algo->filenum = 0; algo->infiles = NULL; algo->noave = 0; algo->noinnerloop = 0; algo->htrans = 0; algo->rounds = 0; algo->innerrounds = 0; algo->fasta = 0; algo->olve = 0; algo->abort = 0; algo->seed = 0; algo->mixture = 1; algo->threads = 0; algo->printlogL = 0; algo->bfact = 0; algo->convlele = 0; algo->param[0] = algo->param[1] = 1.0; algo->radii[0] = algo->radii[1] = algo->radii[2] = 50.0; algo->ssm = 0; algo->lele5 = 0; algo->bayes = 0; algo->ipmat = 0; algo->commandeur = 0; algo->missing = 0; algo->scale = 0; algo->instfile = 0; algo->pu = 0; algo->FragDist = 0; algo->amber = 0; algo->atom_names = 0; algo->scalefactor = 1.0; return(algo); } Statistics *StatsInit(void) { Statistics *stats = NULL; int i; stats = (Statistics *) malloc(sizeof(Statistics)); if (stats == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR6: could not allocate memory in function StatsInit(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < 4; ++i) stats->skewness[i] = stats->kurtosis[i] = 0.0; stats->hierarch_p1 = stats->hierarch_p2 = 1.0; stats->precision = 0.0; return(stats); } CdsArray *CdsArrayInit(void) { CdsArray *cdsA = NULL; cdsA = (CdsArray *) malloc(sizeof(CdsArray)); /* printf("\ncdsA malloc(%p)", (void *) cdsA); */ /* fflush(NULL); */ if (cdsA == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR6: could not allocate memory in function CdsArrayInit(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } strncpy(cdsA->outfile_name, "theseus.pdb", 11); cdsA->anchorf_name = NULL; cdsA->mapfile_name = NULL; cdsA->msafile_name = NULL; cdsA->pdbA = NULL; cdsA->scratchA = NULL; cdsA->cds = NULL; cdsA->avecds = NULL; cdsA->tcds = NULL; cdsA->jkcds = NULL; cdsA->w = NULL; cdsA->var = NULL; cdsA->df = NULL; cdsA->S2 = NULL; cdsA->algo = AlgorithmInit(); cdsA->stats = StatsInit(); cdsA->residuals = NULL; cdsA->Var_matrix = NULL; cdsA->Dij_matrix = NULL; cdsA->distmat = NULL; cdsA->CovMat = NULL; cdsA->WtMat = NULL; cdsA->FullCovMat = NULL; cdsA->MVCovMat = NULL; cdsA->SCovMat = NULL; cdsA->pcamat = NULL; cdsA->pcavals = NULL; cdsA->modpcamat = NULL; cdsA->modpcavals = NULL; cdsA->tmpmat1 = NULL; cdsA->tmpmat2 = NULL; cdsA->tmpmatKK1 = NULL; cdsA->tmpmatKK2 = NULL; cdsA->tmpvecK = NULL; cdsA->tmpmat3K = NULL; cdsA->tmpmatK3a = NULL; cdsA->tmpmatK3b = NULL; cdsA->tmpmat3a = MatAlloc(3, 3); cdsA->tmpmat3b = MatAlloc(3, 3); cdsA->tmpmat3c = MatAlloc(3, 3); cdsA->tmpmat3d = MatAlloc(3, 3); return(cdsA); } void CdsArrayAllocNum(CdsArray *cdsA, const int cnum) { cdsA->cnum = cnum; cdsA->cds = (Cds **) malloc(cnum * sizeof(Cds *)); if (cdsA->cds == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR6: could not allocate memory in function CdsArrayAlloc(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } } void CdsArrayAllocLen(CdsArray *cdsA, const int vlen) { int i; cdsA->vlen = vlen; for (i = 0; i < cdsA->cnum; ++i) { cdsA->cds[i] = CdsInit(); CdsAlloc(cdsA->cds[i], vlen); } cdsA->avecds = CdsInit(); CdsAlloc(cdsA->avecds, vlen); cdsA->tcds = CdsInit(); CdsAlloc(cdsA->tcds, vlen); cdsA->jkcds = CdsInit(); CdsAlloc(cdsA->jkcds, vlen); cdsA->var = (double *) calloc(vlen, sizeof(double)); cdsA->w = (double *) calloc(vlen, sizeof(double)); cdsA->df = (int *) calloc(vlen, sizeof(int)); } void CdsArrayAlloc(CdsArray *cdsA, const int cnum, const int vlen) { CdsArrayAllocNum(cdsA, cnum); CdsArrayAllocLen(cdsA, vlen); } void CdsArraySetup(CdsArray *cdsA) { memsetd(cdsA->var, 1.0, cdsA->vlen); memsetd(cdsA->w, 1.0, cdsA->vlen); } void CdsArrayDestroy(CdsArray **cdsA_ptr) { int i; CdsArray *cdsA = *cdsA_ptr; free(cdsA->msafile_name); cdsA->msafile_name = NULL; free(cdsA->mapfile_name); cdsA->mapfile_name = NULL; for (i = 0; i < cdsA->cnum; ++i) { CdsDestroy(&(cdsA->cds[i])); } free(cdsA->cds); cdsA->cds = NULL; CdsDestroy(&(cdsA->avecds)); CdsDestroy(&(cdsA->tcds)); CdsDestroy(&(cdsA->jkcds)); free(cdsA->stats); cdsA->stats = NULL; if (cdsA->algo->selection != NULL) { free(cdsA->algo->selection); cdsA->algo->selection = NULL; } if (cdsA->algo->atomslxn != NULL) { free(cdsA->algo->atomslxn); cdsA->algo->atomslxn = NULL; } AlgorithmDestroy(cdsA->algo); DistMatsDestroy(cdsA); CovMatsDestroy(cdsA); PCADestroy(cdsA); if (cdsA->residuals != NULL) { free(cdsA->residuals); cdsA->residuals = NULL; } free(cdsA->w); cdsA->w = NULL; free(cdsA->var); cdsA->var = NULL; free(cdsA->df); cdsA->df = NULL; if (cdsA->S2 != NULL) { free(cdsA->S2); cdsA->S2 = NULL; } free(cdsA); *cdsA_ptr = NULL; } void DistMatsAlloc(CdsArray *cdsA) { /* cdsA->Var_matrix = MatAlloc(cdsA->vlen, cdsA->vlen); */ cdsA->Dij_matrix = MatAlloc(cdsA->vlen, cdsA->vlen); /* cdsA->distmat = Mat3DInit(cdsA->cnum, cdsA->vlen, cdsA->vlen); */ } void DistMatsDestroy(CdsArray *cdsA) { /* if (cdsA->Var_matrix != NULL) */ /* MatDestroy(&(cdsA->Var_matrix)); */ if (cdsA->Dij_matrix != NULL) MatDestroy(&(cdsA->Dij_matrix)); /* if (cdsA->distmat != NULL) */ /* Mat3DDestroy(&(cdsA->distmat)); */ } void CovMatsDestroy(CdsArray *cdsA) { if (cdsA->CovMat != NULL) MatDestroy(&(cdsA->CovMat)); if (cdsA->FullCovMat != NULL) MatDestroy(&(cdsA->FullCovMat)); if (cdsA->WtMat != NULL) MatDestroy(&(cdsA->WtMat)); if (cdsA->tmpmatKK1 != NULL) MatDestroy(&(cdsA->tmpmatKK1)); if (cdsA->tmpmatKK2 != NULL) MatDestroy(&(cdsA->tmpmatKK2)); if (cdsA->tmpvecK != NULL) free(cdsA->tmpvecK); if (cdsA->tmpmat1 != NULL) MatDestroy(&(cdsA->tmpmat1)); if (cdsA->tmpmat2 != NULL) MatDestroy(&(cdsA->tmpmat2)); if (cdsA->tmpmat3a != NULL) MatDestroy(&(cdsA->tmpmat3a)); if (cdsA->tmpmat3b != NULL) MatDestroy(&(cdsA->tmpmat3b)); if (cdsA->tmpmat3c != NULL) MatDestroy(&(cdsA->tmpmat3c)); if (cdsA->tmpmat3d != NULL) MatDestroy(&(cdsA->tmpmat3d)); if (cdsA->MVCovMat != NULL) MatDestroy(&(cdsA->MVCovMat)); if (cdsA->SCovMat != NULL) MatDestroy(&(cdsA->SCovMat)); if (cdsA->tmpmatK3a != NULL) MatDestroy(&(cdsA->tmpmatK3a)); if (cdsA->tmpmatK3b != NULL) MatDestroy(&(cdsA->tmpmatK3b)); if (cdsA->tmpmat3K != NULL) MatDestroy(&(cdsA->tmpmat3K)); } void PCAAlloc(CdsArray *cdsA) { cdsA->pcamat = MatAlloc(cdsA->vlen, cdsA->vlen); cdsA->pcavals = calloc(cdsA->vlen, sizeof(double)); } void PCADestroy(CdsArray *cdsA) { if (cdsA->pcamat != NULL) MatDestroy(&(cdsA->pcamat)); if (cdsA->pcavals != NULL) { free(cdsA->pcavals); cdsA->pcavals = NULL; } } Cds *CdsInit(void) { int i, j; Cds *cds = NULL; cds = (Cds *) malloc(sizeof(Cds)); strncpy(cds->filename, "", 1); cds->resName = NULL; cds->resName_space = NULL; cds->chainID = NULL; cds->resSeq = NULL; cds->x = NULL; cds->y = NULL; cds->z = NULL; cds->o = NULL; cds->b = NULL; cds->residual_x = NULL; cds->residual_y = NULL; cds->residual_z = NULL; cds->covx = NULL; cds->covy = NULL; cds->covz = NULL; cds->innerprod = NULL; cds->vlen = 0; cds->innerprod2 = NULL; cds->matrix = MatAlloc(3, 3); cds->last_matrix = MatAlloc(3, 3); cds->evecs = MatAlloc(4,4); for (i = 0; i < 4; ++i) cds->evecs[i][0] = 1.0; for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) cds->matrix[i][j] = cds->last_matrix[i][j] = 0.0; cds->tmpmat3a = MatAlloc(3, 3); cds->tmpmat3b = MatAlloc(3, 3); cds->tmpmat3c = MatAlloc(3, 3); cds->tmpmat3d = MatAlloc(3, 3); cds->bfact_c = 1.0; cds->scale = 1.0; return(cds); } void CdsAlloc(Cds *cds, const int vlen) { int i; cds->vlen = vlen; cds->resName = (char **) calloc(vlen, sizeof(char *)); cds->resName_space = (char *) calloc(4 * vlen, sizeof(char)); cds->chainID = (char *) calloc(vlen, sizeof(char)); cds->resSeq = (int *) calloc(vlen, sizeof(int)); cds->x = (double *) calloc(vlen, sizeof(double)); cds->y = (double *) calloc(vlen, sizeof(double)); cds->z = (double *) calloc(vlen, sizeof(double)); cds->o = (double *) calloc(vlen, sizeof(double)); cds->b = (double *) calloc(vlen, sizeof(double)); cds->prvar = (double *) calloc(vlen, sizeof(double)); cds->residual_x = (double *) calloc(vlen, sizeof(double)); cds->residual_y = (double *) calloc(vlen, sizeof(double)); cds->residual_z = (double *) calloc(vlen, sizeof(double)); cds->covx = (double *) calloc(vlen, sizeof(double)); cds->covy = (double *) calloc(vlen, sizeof(double)); cds->covz = (double *) calloc(vlen, sizeof(double)); if ( cds->resName == NULL || cds->resName_space == NULL || cds->chainID == NULL || cds->resSeq == NULL || cds->x == NULL || cds->y == NULL || cds->z == NULL || cds->o == NULL || cds->b == NULL || cds->prvar == NULL || cds->residual_x == NULL || cds->residual_y == NULL || cds->residual_z == NULL || cds->covx == NULL || cds->covy == NULL || cds->covz == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR5: could not allocate memory in function CdsAlloc(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < vlen; ++i) cds->resName[i] = cds->resName_space + (i * 4); /* 3 */ CdsSetup(cds); } void CdsSetup(Cds *cds) { int i; memsetd(cds->translation, 0.0, 3); memsetd(cds->jktranslation, 0.0, 3); memsetd(cds->transsum, 0.0, 3); for (i = 0; i < 4; ++i) cds->evecs[i][0] = 1.0; for (i = 0; i < 3; ++i) cds->matrix[i][i] = cds->last_matrix[i][i] = 1.0; } void CdsDestroy(Cds **cds_ptr) { Cds *cds = *cds_ptr; free(cds->resSeq); free(cds->resName_space); free(cds->chainID); free(cds->resName); free(cds->x); free(cds->y); free(cds->z); free(cds->o); free(cds->b); free(cds->prvar); free(cds->residual_x); free(cds->residual_y); free(cds->residual_z); free(cds->covx); free(cds->covy); free(cds->covz); MatDestroy(&(cds->matrix)); MatDestroy(&(cds->last_matrix)); if (cds->innerprod != NULL) MatDestroy(&(cds->innerprod)); if (cds->innerprod2 != NULL) MatDestroy(&(cds->innerprod2)); MatDestroy(&(cds->evecs)); MatDestroy(&(cds->tmpmat3a)); MatDestroy(&(cds->tmpmat3b)); MatDestroy(&(cds->tmpmat3c)); MatDestroy(&(cds->tmpmat3d)); free(cds); *cds_ptr = NULL; } PDBCdsArray *PDBCdsArrayInit(void) { PDBCdsArray *pdbA = NULL; pdbA = (PDBCdsArray *) malloc(sizeof(PDBCdsArray)); if (pdbA == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR6: could not allocate memory in function PDBCdsArrayAlloc(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } pdbA->cds = NULL; pdbA->avecds = NULL; pdbA->upper = NULL; pdbA->lower = NULL; pdbA->scratchA = NULL; pdbA->cdsA = NULL; pdbA->seq2pdb = NULL; return(pdbA); } void PDBCdsArrayAlloc(PDBCdsArray *pdbA, const int cnum, const int vlen) { PDBCdsArrayAllocNum(pdbA, cnum); PDBCdsArrayAllocLen(pdbA, vlen); } void PDBCdsArrayAllocNum(PDBCdsArray *pdbA, const int cnum) { int i; pdbA->cds = (PDBCds **) malloc(cnum * sizeof(PDBCds *)); pdbA->cnum = cnum; for (i = 0; i < cnum; ++i) pdbA->cds[i] = PDBCdsInit(); pdbA->avecds = PDBCdsInit(); } void PDBCdsArrayAllocLen(PDBCdsArray *pdbA, const int vlen) { int i; if (pdbA == NULL || pdbA->cds == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR6: could not allocate memory in function PDBCdsArrayAlloc(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } pdbA->vlen = vlen; for (i = 0; i < pdbA->cnum; ++i) { if (pdbA->cds[i]->vlen == 0) /* only allocate if it needs it */ PDBCdsAlloc(pdbA->cds[i], vlen); } PDBCdsAlloc(pdbA->avecds, vlen); } void PDBCdsArrayDestroy(PDBCdsArray **pdbA_ptr) { PDBCdsArray *pdbA = *pdbA_ptr; int i; for (i = 0; i < pdbA->cnum; ++i) PDBCdsDestroy(&(pdbA->cds[i])); PDBCdsDestroy(&(pdbA->avecds)); if (pdbA->upper != NULL) free(pdbA->upper); if (pdbA->lower != NULL) free(pdbA->lower); if (pdbA->seq2pdb != NULL) Seq2pdbDestroy(&(pdbA->seq2pdb)); free(pdbA->cds); free(pdbA); *pdbA_ptr = NULL; } PDBCds *PDBCdsInit(void) { PDBCds *pdbcds = NULL; pdbcds = (PDBCds *) malloc(sizeof(PDBCds)); pdbcds->vlen = 0; /* so that we know later if this has been allocated or not */ pdbcds->translation = calloc(3, sizeof(double)); pdbcds->matrix = MatAlloc(3, 3); memset(&pdbcds->matrix[0][0], 0, 9 * sizeof(double)); return(pdbcds); } void PDBCdsAlloc(PDBCds *pdbcds, const int vlen) { int i; pdbcds->vlen = vlen; /* allocate memory for the pointers to the fields */ pdbcds->record = (char **) calloc(vlen, sizeof(char *)); pdbcds->serial = (unsigned int *) calloc(vlen, sizeof(unsigned int)); pdbcds->Hnum = (char *) calloc(vlen, sizeof(char)); pdbcds->name = (char **) calloc(vlen, sizeof(char *)); pdbcds->altLoc = (char *) calloc(vlen, sizeof(char)); pdbcds->resName = (char **) calloc(vlen, sizeof(char *)); pdbcds->xchainID = (char *) calloc(vlen, sizeof(char)); pdbcds->chainID = (char *) calloc(vlen, sizeof(char)); pdbcds->resSeq = (int *) calloc(vlen, sizeof(int)); pdbcds->iCode = (char *) calloc(vlen, sizeof(char)); pdbcds->x = (double *) calloc(vlen, sizeof(double)); pdbcds->y = (double *) calloc(vlen, sizeof(double)); pdbcds->z = (double *) calloc(vlen, sizeof(double)); pdbcds->occupancy = (double *) calloc(vlen, sizeof(double)); pdbcds->tempFactor = (double *) calloc(vlen, sizeof(double)); pdbcds->segID = (char **) calloc(vlen, sizeof(char *)); pdbcds->element = (char **) calloc(vlen, sizeof(char *)); pdbcds->charge = (char **) calloc(vlen, sizeof(char *)); /* allocate space for the fields in total */ pdbcds->record_space = (char *) calloc(8 * vlen, sizeof(char)); pdbcds->name_space = (char *) calloc(4 * vlen, sizeof(char)); pdbcds->resName_space = (char *) calloc(4 * vlen, sizeof(char)); pdbcds->segID_space = (char *) calloc(8 * vlen, sizeof(char)); pdbcds->element_space = (char *) calloc(4 * vlen, sizeof(char)); pdbcds->charge_space = (char *) calloc(4 * vlen, sizeof(char)); if ( pdbcds->record == NULL || pdbcds->serial == NULL || pdbcds->Hnum == NULL || pdbcds->name == NULL || pdbcds->altLoc == NULL || pdbcds->resName == NULL || pdbcds->xchainID == NULL || pdbcds->chainID == NULL || pdbcds->resSeq == NULL || pdbcds->iCode == NULL || pdbcds->x == NULL || pdbcds->y == NULL || pdbcds->z == NULL || pdbcds->occupancy == NULL || pdbcds->tempFactor == NULL || pdbcds->segID == NULL || pdbcds->element == NULL || pdbcds->charge == NULL || pdbcds->record_space == NULL || pdbcds->name_space == NULL || pdbcds->resName_space == NULL || pdbcds->segID_space == NULL || pdbcds->element_space == NULL || pdbcds->charge_space == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR7: could not allocate memory in function PDBCdsAlloc(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } /* now 'point' the pointers */ for (i = 0; i < pdbcds->vlen; ++i) { pdbcds->record[i] = pdbcds->record_space + (i * 8); /* 6 */ pdbcds->name[i] = pdbcds->name_space + (i * 4); /* 3 */ pdbcds->resName[i] = pdbcds->resName_space + (i * 4); /* 3 */ pdbcds->segID[i] = pdbcds->segID_space + (i * 8); /* 4 */ pdbcds->element[i] = pdbcds->element_space + (i * 4); /* 2 */ pdbcds->charge[i] = pdbcds->charge_space + (i * 4); /* 2 */ } } void PDBCdsDestroy(PDBCds **pdbcds_ptr) { PDBCds *pdbcds = *pdbcds_ptr; free(pdbcds->record_space); free(pdbcds->name_space); free(pdbcds->resName_space); free(pdbcds->segID_space); free(pdbcds->element_space); free(pdbcds->charge_space); MatDestroy(&(pdbcds->matrix)); free(pdbcds->translation); free(pdbcds->record); free(pdbcds->serial); free(pdbcds->Hnum); free(pdbcds->name); free(pdbcds->altLoc); free(pdbcds->resName); free(pdbcds->xchainID); free(pdbcds->chainID); free(pdbcds->resSeq); free(pdbcds->iCode); free(pdbcds->x); free(pdbcds->y); free(pdbcds->z); free(pdbcds->occupancy); free(pdbcds->tempFactor); free(pdbcds->segID); free(pdbcds->element); free(pdbcds->charge); free(pdbcds); *pdbcds_ptr = NULL; } theseus_src/pdbMalloc.h000644 000765 000765 00000004162 12153671503 016571 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PDBMALLOC_SEEN #define PDBMALLOC_SEEN #include "Cds.h" #include "PDBCds.h" Seq2PDB *Seq2pdbInit(void); void Seq2pdbAlloc(Seq2PDB *seq2pdb, const int seqnum); void Seq2pdbDestroy(Seq2PDB **seq2pdb); Algorithm *AlgorithmInit(void); Statistics *StatsInit(void); CdsArray *CdsArrayInit(void); void CdsArrayAllocNum(CdsArray *cdsA, const int cnum); void CdsArrayAllocLen(CdsArray *cdsA, const int vlen); void CdsArrayAlloc(CdsArray *cdsA, const int cnum, const int vlen); void CdsArraySetup(CdsArray *cdsA); void DistMatsAlloc(CdsArray *cdsA); void DistMatsDestroy(CdsArray *cdsA); void CovMatsDestroy(CdsArray *cdsA); void PCAAlloc(CdsArray *cdsA); void PCADestroy(CdsArray *cdsA); void CdsArrayDestroy(CdsArray **cdsA_ptr); Cds *CdsInit(void); void CdsAlloc(Cds *cds, const int vlen); void CdsSetup(Cds *cds); void CdsDestroy(Cds **cds_ptr); PDBCdsArray *PDBCdsArrayInit(void); void PDBCdsArrayAllocNum(PDBCdsArray *pdbA, const int cnum); void PDBCdsArrayAllocLen(PDBCdsArray *pdbA, const int vlen); void PDBCdsArrayAlloc(PDBCdsArray *pdbA, const int cnum, const int vlen); void PDBCdsArrayDestroy(PDBCdsArray **pdbA_ptr); PDBCds *PDBCdsInit(void); void PDBCdsAlloc(PDBCds *pdbcds, const int vlen); void PDBCdsDestroy(PDBCds **cds_ptr); #endif theseus_src/pdbSSM.c000644 000765 000765 00000015074 12153671503 016023 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "Error.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "pdbStats.h" #include "distfit.h" #include "DLTmath.h" #include "pdbSSM.h" /* SSM is Edgar-speak for Structure Similarity Matrix file type, quote: For a file format, I suggest the following. The file type is called SSM (structure similarity matrices). The file contains text. The first line is formatted as follows: #SSM where =N is the number of structures. Following the first line are N sequences in FASTA format. Presumably you will use the standard amino acid alphabet here, but you can use any symbols you like -- e.g. an X at each position just as a placeholder. MUSCLE will use a sequence for use in the output alignment and to get the length so that the similarity matrix dimension is known in advance. Following the FASTA data are N(N-1)/2 similarity matrices. A similarity matrix is formatted as follows: #MATRIX, #ENDMATRIX where and are "structure indexes". A structure index=1, 2 ... N as defined by the order they appear in the FASTA data section of the file. The matrices must appear in order of increasing i, then within a given i in order of increasing j, including only matrices in which i < j (of course, the matrix for i,j contains the same data as the matrix for j,i). So, for example, if N=4 then the order is: #MATRIX1,2 ... #MATRIX1,3 ... #MATRIX1,4 ... #MATRIX2,3 ... #MATRIX2,4 ... #MATRIX3,4 ... The matrix data is formatted as follows. The data contains L_i lines, where L_i is the length of the i'th structure. One line contains L_j floating-point values, where L_j is the length of the j'th structure. A floating-point value may be formatted in any way readable by the C language atof() function. The first value starts in the first column of the line, values are separated by exactly one space character. */ SSM *SSMInit(void) { SSM *ssm; ssm = (SSM *) malloc(sizeof(SSM)); if (ssm == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR198: could not allocate memory in function SSMInit(). \n"); PrintTheseusTag(); exit(EXIT_FAILURE); } ssm->L = NULL; ssm->mat = NULL; return(ssm); } void SSMAlloc(SSM *ssm, CdsArray *cdsA) { int i, j, k, cnum; ssm->n = cnum = cdsA->cnum; ssm->L = (int *) malloc(cnum * sizeof(int)); for (i = 0; i < cnum; ++i) { ssm->L[i] = cdsA->cds[i]->aalen; //printf("\nlength: %d", ssm->L[i]); } ssm->mat = (double ***) malloc(0.5 * cnum * (cnum - 1) * sizeof(double **)); k = 0; for (i = 0; i < cnum; ++i) { for (j = i+1; j < cnum; ++j) { ssm->mat[k] = MatAlloc(ssm->L[i], ssm->L[j]); ++k; } } // printf("[[%d][%d]]\n", k, ssm->n);fflush(NULL); } void SSMDestroy(SSM **ssm_ptr) { SSM *ssm = *ssm_ptr; int i; for (i = 0; i < ssm->n * (ssm->n - 1) / 2; ++i) MatDestroy(&(ssm->mat[i])); free(ssm->mat); ssm->mat = NULL; free(ssm->L); ssm->L = NULL; free(ssm); *ssm_ptr = NULL; } void SSMCalc(SSM *ssm, CdsArray *cdsA) { int i, j, k, m, n, p, q; int cnum = cdsA->cnum; double *lnvar = malloc(cdsA->vlen * sizeof(double)); double *invvar = malloc(cdsA->vlen * sizeof(double)); for (i = 0; i < cdsA->vlen; ++i) lnvar[i] = log(cdsA->var[i]); for (i = 0; i < cdsA->vlen; ++i) invvar[i] = 1.0 / cdsA->var[i]; k = 0; for (i = 0; i < cnum; ++i) { for (j = i+1; j < cnum; ++j) { for (m = p = 0; m < cdsA->vlen; ++m) { if (cdsA->cds[i]->o[m] > 0.0) { for (n = q = 0; n < cdsA->vlen; ++n) { if (cdsA->cds[j]->o[n] > 0.0) { /* printf("[%d][%d][%d]:%e %e %e %e %e %e\n", k, p, q, */ /* sqrt(SqrCdsDist(cdsA->cds[i], m, cdsA->avecds, m)), */ /* sqrt(SqrCdsDist(cdsA->cds[i], m, cdsA->avecds, n)), */ /* sqrt(SqrCdsDist(cdsA->cds[j], n, cdsA->avecds, m)), */ /* sqrt(SqrCdsDist(cdsA->cds[j], n, cdsA->avecds, n)), */ /* lnvar[i], lnvar[j]); */ /* fflush(NULL); */ ssm->mat[k][p][q] = (invvar[m] * SqrCdsDist(cdsA->cds[i], m, cdsA->avecds, m) + invvar[n] * SqrCdsDist(cdsA->cds[i], m, cdsA->avecds, n) + invvar[m] * SqrCdsDist(cdsA->cds[j], n, cdsA->avecds, m) + invvar[n] * SqrCdsDist(cdsA->cds[j], n, cdsA->avecds, n) + 2.0 * (lnvar[i] + lnvar[j])) * -0.25; // printf("[%d][%d][%d]:%e\n", k, p, q, ssm->mat[k][p][q]); // fflush(NULL); q++; } } //printf("\nq:%d", q); p++; } } //printf("\np:%d", p); k++; } } free(lnvar); free(invvar); } void WriteSSM(SSM *ssm) { int i, j, k, m, n; FILE *fp = NULL; fp = fopen("ssm.txt", "w"); fprintf(fp, "#SSM%d\n", ssm->n); k = 0; for (i = 0; i < ssm->n; ++i) { for (j = i+1; j < ssm->n; ++j) { fprintf(fp, "#MATRIX%d,%d\n", i+1, j+1); for (m = 0; m < ssm->L[i]; ++m) { for (n = 0; n < ssm->L[j]; ++n) { fprintf(fp, "% 14.2f ", ssm->mat[k][m][n]); } fprintf(fp, "\n"); } fprintf(fp, "ENDMATRIX\n"); k++; } } fprintf(fp, "\n"); fclose(fp); } theseus_src/pdbSSM.h000644 000765 000765 00000002250 12153671503 016020 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PDBSSM_SEEN #define PDBSSM_SEEN typedef struct SSM_ { int n; int *L; double ***mat; } SSM; SSM *SSMInit(void); void SSMAlloc(SSM *ssm, CdsArray *cdsA); void SSMDestroy(SSM **ssm); void SSMCalc(SSM *ssm, CdsArray *cdsA); void WriteSSM(SSM *ssm); #endif theseus_src/._pdbStats.c000644 000765 000765 00000000253 12153671503 016665 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/pdbStats.c000644 000765 000765 00000200704 12153671503 016453 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2010 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include "pdbStats_local.h" #include #include #include "myassert.h" static void Vars2Bfacts(CdsArray *cdsA); void CheckVars(CdsArray *cdsA) { int i; for(i = 0; i < cdsA->vlen; ++i) { if (!isfinite(cdsA->var[i]) || cdsA->var[i] < DBL_EPSILON) { printf("Bad variance: %4d % e\n", i, cdsA->var[i]); fflush(NULL); } } } void CopyStats(CdsArray *cdsA1, CdsArray *cdsA2) { int i; Cds **cds1 = cdsA1->cds, **cds2 = cdsA2->cds; Statistics *stats1 = cdsA1->stats, *stats2 = cdsA2->stats; const int cnum = cdsA1->cnum; const int vlen = cdsA1->vlen; memcpy(stats1, stats2, sizeof(Statistics)); memcpy(stats1->skewness, stats2->skewness, 4 * sizeof(double)); memcpy(stats1->kurtosis, stats2->kurtosis, 4 * sizeof(double)); cdsA1->avecds->radgyr = cdsA2->avecds->radgyr; memcpy(cdsA1->var, cdsA2->var, vlen * sizeof(double)); memcpy(cdsA1->w, cdsA2->w, vlen * sizeof(double)); for (i = 0; i < cnum; ++i) { cds1[i]->radgyr = cds2[i]->radgyr; MatCpySym(cds1[i]->matrix, (const double **) cds2[i]->matrix, 3); MatCpySym(cds1[i]->evecs, (const double **) cds2[i]->evecs, 4); memcpy(cds1[i]->evals, cds2[i]->evals, 4 * sizeof(double)); memcpy(cds1[i]->center, cds2[i]->center, 4 * sizeof(double)); memcpy(cds1[i]->translation, cds2[i]->translation, 4 * sizeof(double)); cds1[i]->ref_wRMSD_from_mean = cds2[i]->ref_wRMSD_from_mean; cds1[i]->wRMSD_from_mean = cds2[i]->wRMSD_from_mean; } CdsCopyAll(cdsA1->avecds, cdsA2->avecds); if (cdsA2->algo->pca > 0 && cdsA2->pcamat != NULL) { if (cdsA1->pcamat != NULL) MatDestroy(&cdsA1->pcamat); if (cdsA1->pcavals != NULL) free(cdsA1->pcavals); cdsA1->pcamat = MatAlloc(cdsA2->algo->pca, vlen); cdsA1->pcavals = malloc(vlen * sizeof(double)); memcpy(cdsA1->pcamat[0], cdsA2->pcamat[0], cdsA2->algo->pca * vlen * sizeof(double)); memcpy(cdsA1->pcavals, cdsA2->pcavals, vlen * sizeof(double)); } } void CalcDf(CdsArray *cdsA) { int i,j; for (i = 0; i < cdsA->vlen; ++i) { cdsA->df[i] = 0; for (j = 0; j < cdsA->cnum; ++j) cdsA->df[i] += cdsA->cds[j]->o[i]; //cdsA->df[i] *= 3; } } /* Calculates the atomic variances for a family of Cds */ /* returns the standard deviation */ double VarianceCdsNoVec(CdsArray *cdsA) { int i, j; double sqrx, sqry, sqrz, sqrdist; double tmpx, tmpy, tmpz; double variance; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double idf = 1.0 / (3 * cnum); double *var = cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; variance = 0.0; for (i = 0; i < vlen; ++i) { sqrx = sqry = sqrz = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; tmpx = cdsj->x[i] - avex[i]; sqrx += tmpx * tmpx; tmpy = cdsj->y[i] - avey[i]; sqry += tmpy * tmpy; tmpz = cdsj->z[i] - avez[i]; sqrz += tmpz * tmpz; } sqrdist = sqrx + sqry + sqrz; var[i] = sqrdist * idf; variance += sqrdist; } variance /= (vlen * cnum); cdsA->stats->stddev = sqrt(variance); return(cdsA->stats->stddev); } double VarianceCds(CdsArray *cdsA) { int i, j; double tmpx, tmpy, tmpz; double variance; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double idf = 1.0 / (3 * cnum); double *var = cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; memset(var, 0, vlen * sizeof(double)); for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { tmpx = cdsj->x[i] - avex[i]; var[i] += tmpx * tmpx; tmpy = cdsj->y[i] - avey[i]; var[i] += tmpy * tmpy; tmpz = cdsj->z[i] - avez[i]; var[i] += tmpz * tmpz; } } for (i = 0; i < vlen; ++i) var[i] *= idf; variance = 0.0; for (i = 0; i < vlen; ++i) variance += var[i]; variance /= vlen; cdsA->stats->var = variance; cdsA->stats->stddev = sqrt(variance); return(cdsA->stats->stddev); } /* Same as VarianceCds() but weights by occupancies */ double VarianceCdsOcc(CdsArray *cdsA) { int i, j; double sqrx, sqry, sqrz, sqrdist; double tmpx, tmpy, tmpz; double variance; const int cnum = cdsA->cnum, vlen = cdsA->vlen; double *var = cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj = NULL; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double occ, occsum; variance = 0.0; for (i = 0; i < vlen; ++i) { sqrx = sqry = sqrz = 0.0; occsum = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; occ = cdsj->o[i]; tmpx = cdsj->x[i] - avex[i]; sqrx += occ * tmpx * tmpx; tmpy = cdsj->y[i] - avey[i]; sqry += occ * tmpy * tmpy; tmpz = cdsj->z[i] - avez[i]; sqrz += occ * tmpz * tmpz; occsum += occ; /* printf("\n%4d %4d %e - %e %e %e - %e %e %e", */ /* i, j, occ, */ /* cdsj->x[i], cdsj->y[i], cdsj->z[i], */ /* avex[i], avey[i], avez[i]); */ } sqrdist = sqrx + sqry + sqrz; //var[i] = sqrdist / (3.0 * cdsA->df[i]); var[i] = sqrdist / (3.0 * occsum); // should be the same as with df[i] variance += var[i]; /* printf("\nvar[%3d]:%f\n", i, var[i]); */ } //WriteVariance(cdsA, "jacob.log"); exit(1); variance /= (double) vlen; cdsA->stats->stddev = sqrt(variance); return(cdsA->stats->stddev); } /* double */ /* CalcOrderParams(CdsArray *cdsA) */ /* { */ /* int i, j; */ /* double tmpx, tmpy, tmpz; */ /* const int cnum = cdsA->cnum, vlen = cdsA->vlen; */ /* const double idf = 1.0 / (3 * cnum); */ /* double *S2 = cdsA->S2; */ /* const Cds **cds = (const Cds **) cdsA->cds; */ /* Cds *cdsj; */ /* const double *avex = (const double *) cdsA->avecds->x, */ /* *avey = (const double *) cdsA->avecds->y, */ /* *avez = (const double *) cdsA->avecds->z; */ /* */ /* memset(S2, 0, vlen * sizeof(double)); */ /* */ /* for (i = 0; i < vlen; ++i) */ /* { */ /* cdsj = (Cds *) cds[j]; */ /* */ /* for (j = 0; j < cnum; ++j) */ /* { */ /* tmpx = cdsj->x[i] - avex[i]; */ /* var[i] += tmpx * tmpx; */ /* tmpy = cdsj->y[i] - avey[i]; */ /* var[i] += tmpy * tmpy; */ /* tmpz = cdsj->z[i] - avez[i]; */ /* var[i] += tmpz * tmpz; */ /* } */ /* } */ /* */ /* return(cdsA->stats->stddev); */ /* } */ /* void */ /* WriteTransformations(CdsArray *cdsA, char *outfile_name) */ /* { */ /* FILE *transfile = NULL; */ /* int i, j; */ /* */ /* transfile = myfopen(outfile_name, "w"); */ /* if (transfile == NULL) */ /* { */ /* perror("\n ERROR"); */ /* fprintf(stderr, */ /* "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); */ /* PrintTheseusTag(); */ /* exit(EXIT_FAILURE); */ /* } */ /* */ /* fprintf(transfile, "# Translation vectors\n"); */ /* */ /* for (i = 0; i < cdsA->cnum; ++i) */ /* { */ /* fprintf(transfile, */ /* "MODEL %3d, t: %9.4f %9.4f %9.4f\n", */ /* i+1, */ /* cdsA->cds[i]->translation[0], */ /* cdsA->cds[i]->translation[1], */ /* cdsA->cds[i]->translation[2]); */ /* } */ /* */ /* fprintf(transfile, "\n# Rotation matrices\n"); */ /* */ /* for (i = 0; i < cdsA->cnum; ++i) */ /* { */ /* fprintf(transfile, "MODEL %3d, R: ", i+1); */ /* */ /* for (j = 0; j < 3; ++j) */ /* { */ /* fprintf(transfile, */ /* "% 10.7f % 10.7f % 10.7f ", */ /* cdsA->cds[i]->matrix[j][0], */ /* cdsA->cds[i]->matrix[j][1], */ /* cdsA->cds[i]->matrix[j][2]); */ /* } */ /* */ /* fputc('\n', transfile); */ /* } */ /* */ /* fprintf(transfile, "\n\n"); */ /* fflush(NULL); */ /* */ /* fclose(transfile); */ /* } */ void WriteTransformations(CdsArray *cdsA, char *outfile_name) { FILE *transfile = NULL; int i, j; double angle, *v = malloc(3*sizeof(double)); transfile = myfopen(outfile_name, "w"); if (transfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } fprintf(transfile, "# Translation vectors\n"); for (i = 0; i < cdsA->cnum; ++i) { fprintf(transfile, "MODEL %3d, t: %9.4f %9.4f %9.4f\n", i+1, cdsA->cds[i]->translation[0], cdsA->cds[i]->translation[1], cdsA->cds[i]->translation[2]); } fprintf(transfile, "\n# Rotation matrices\n"); for (i = 0; i < cdsA->cnum; ++i) { fprintf(transfile, "MODEL %3d, R: ", i+1); for (j = 0; j < 3; ++j) { fprintf(transfile, "% 10.7f % 10.7f % 10.7f ", cdsA->cds[i]->matrix[j][0], cdsA->cds[i]->matrix[j][1], cdsA->cds[i]->matrix[j][2]); } fputc('\n', transfile); } fprintf(transfile, "\n# Rotations, angle-axis representation\n"); for (i = 0; i < cdsA->cnum; ++i) { angle = RotMat2AxisAngle(cdsA->cds[i]->matrix, v); fprintf(transfile, "MODEL %3d, Angle: % 10.7f Axis: % 10.7f % 10.7f % 10.7f\n", i+1, angle, v[0], v[1], v[2]); } fprintf(transfile, "\n\n"); fflush(NULL); free(v); fclose(transfile); } double CalcResRMSD(CdsArray *cdsA, int res) { int i, j, cnt; double scd; const int cnum = cdsA->cnum; const Cds *cdsi, *cdsj; const Cds **cds = (const Cds **) cdsA->cds; scd = 0.0; cnt = 0; for (i = 0; i < cnum; ++i) { cdsi = cds[i]; if (cdsi->o[res] > 0) { for (j = 0; j < i; ++j) { cdsj = cds[j]; if (cdsj->o[res] > 0) { scd += SqrCdsDist(cdsi, res, cdsj, res); cnt++; } } } } return(sqrt(scd / cnt)); } void WriteVariance(CdsArray *cdsA, char *outfile_name) { FILE *varfile = NULL; int i, j, dfi, notcore; double rmsd; varfile = myfopen(outfile_name, "w"); if (varfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } fprintf(varfile, " #ATOM resName resSeq variance std_dev RMSD\n"); if (cdsA->algo->varweight == 1 || cdsA->algo->leastsquares == 1) { for (i = 0; i < cdsA->vlen; ++i) { dfi = cdsA->df[i]; //rmsd = CalcResRMSD(cdsA, i); /* we have to factor in the fact that RMSD is over all axes, whereas my variance is *per* axis (must multiple variance by a factor of 3) */ rmsd = sqrt(cdsA->var[i] * 6.0 * dfi / (dfi - 1)); fprintf(varfile, "RES %-5d %3s %6d %12.6f %12.6f %12.6f", i+1, cdsA->cds[0]->resName[i], cdsA->cds[0]->resSeq[i], cdsA->var[i], sqrt(cdsA->var[i]), rmsd); notcore = 0; for (j=0; j < cdsA->cnum; ++j) if (cdsA->cds[j]->o[i] == 0) notcore = 1; if (notcore == 0) fprintf(varfile, " CORE\n"); else fprintf(varfile, "\n"); } } else if (cdsA->algo->covweight == 1) { for (i = 0; i < cdsA->vlen; ++i) { dfi = cdsA->df[i]; fprintf(varfile, "RES %-5d %3s %6d %12.6f %12.6f %12.6f\n", i+1, cdsA->cds[0]->resName[i], cdsA->cds[0]->resSeq[i], cdsA->CovMat[i][i], sqrt(cdsA->CovMat[i][i]), sqrt(6.0 * cdsA->CovMat[i][i] * dfi / (dfi - 1))); } } fputc('\n', varfile); fflush(NULL); /* printf("\nVariance range: %f\n", log(VecBiggest(cdsA->var, cdsA->vlen)/VecSmallest(cdsA->var, cdsA->vlen))/log(10.0)); */ fclose(varfile); } static void Vars2Bfacts(CdsArray *cdsA) { int i; double bfact = 8.0 * MY_PI * MY_PI; for (i = 0; i < cdsA->vlen; ++i) { cdsA->avecds->b[i] = cdsA->var[i] * bfact; if (cdsA->avecds->b[i] > 99.99) cdsA->avecds->b[i] = 99.99; } } void Bfacts2PrVars(CdsArray *cdsA, int coord) { int i; double bfact = 1.0 / (24.0 * MY_PI * MY_PI); for (i = 0; i < cdsA->vlen; ++i) cdsA->cds[coord]->prvar[i] = cdsA->cds[coord]->b[i] * bfact; for (i = 0; i < cdsA->vlen; ++i) { myassert(cdsA->cds[coord]->prvar[i] > 0.0); if (cdsA->cds[coord]->prvar[i] == 0.0) cdsA->cds[coord]->prvar[i] = 0.3; } } /* average of all possible unique pairwise RMSDs */ /* Eqn 1 and following paragraph, Kearsley, S.K. (1990) "An algorithm for the simultaneous superposition of a structural series." Journal of Computational Chemistry 11(10):1187-1192. */ /* double */ /* CalcPRMSD(CdsArray *cdsA) */ /* { */ /* int i, j, k; */ /* double sqrdist; */ /* double wsqrdist; */ /* double paRMSD, pawRMSD; */ /* const int cnum = cdsA->cnum, vlen = cdsA->vlen; */ /* const Cds **cds = (const Cds **) cdsA->cds; */ /* const Cds *cdsi, *cdsj; */ /* const double *w = (const double *) cdsA->w; */ /* */ /* sqrdist = wsqrdist = 0.0; */ /* for (i = 0; i < cnum; ++i) */ /* { */ /* cdsi = cds[i]; */ /* */ /* for (j = 0; j < i; ++j) */ /* { */ /* cdsj = cds[j]; */ /* */ /* for (k = 0; k < vlen; ++k) */ /* { */ /* sqrdist += SqrCdsDist(cdsi, k, cdsj, k); */ /* wsqrdist += (w[k] * SqrCdsDist(cdsi, k, cdsj, k)); */ /* } */ /* } */ /* } */ /* */ /* paRMSD = (2.0 * sqrdist) / (double) (vlen * cnum * (cnum - 1)); */ /* pawRMSD = (2.0 * wsqrdist) / (double) (vlen * cnum * (cnum - 1)); */ /* cdsA->stats->ave_pawRMSD = sqrt(pawRMSD); */ /* cdsA->stats->ave_paRMSD = sqrt(paRMSD); */ /* */ /* return (cdsA->stats->ave_paRMSD); */ /* } */ /* average of all possible unique pairwise RMSDs */ /* Eqn 1 and following paragraph, Kearsley, S.K. (1990) "An algorithm for the simultaneous superposition of a structural series." Journal of Computational Chemistry 11(10):1187-1192. */ double CalcPRMSD_old(CdsArray *cdsA) { int i, j, k; double sqrdist; double wsqrdist; double wtsum; double paRMSD, pawRMSD; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi, *cdsj; const double *w = (const double *) cdsA->w; sqrdist = wsqrdist = wtsum = 0.0; for (i = 0; i < cnum; ++i) { cdsi = cds[i]; for (j = 0; j < i; ++j) { cdsj = cds[j]; for (k = 0; k < vlen; ++k) { if (cdsi->o[k] > 0 && cdsj->o[k] > 0) { wtsum += 1.0; sqrdist += SqrCdsDist(cdsi, k, cdsj, k); wsqrdist += (w[k] * SqrCdsDist(cdsi, k, cdsj, k)); } } } } // paRMSD = (2.0 * sqrdist) / (double) (vlen * cnum * (cnum - 1)); // printf("\npaRMSD = %8.3e\n", sqrt(paRMSD)); paRMSD = sqrdist / wtsum; // printf("\npaRMSD = %8.3e\n", sqrt(paRMSD)); //pawRMSD = (2.0 * wsqrdist) / (double) (vlen * cnum * (cnum - 1)); pawRMSD = wsqrdist / wtsum; cdsA->stats->ave_pawRMSD = sqrt(pawRMSD); cdsA->stats->ave_paRMSD = sqrt(paRMSD); return (cdsA->stats->ave_paRMSD); } double CalcPRMSD(CdsArray *cdsA) { int i, j, k, cnt; double sqrdist, x; double wsqrdist; double wtsum; double paRMSD, pawRMSD; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi, *cdsj; const double *w = (const double *) cdsA->w; sqrdist = wsqrdist = wtsum = 0.0; for (k = 0; k < vlen; ++k) { //scd = 0.0; cnt = 0; for (i = 0; i < cnum; ++i) { cdsi = cds[i]; if (cdsi->o[k] > 0) { for (j = 0; j < i; ++j) { cdsj = cds[j]; if (cdsj->o[k] > 0) { x = SqrCdsDist(cdsi, k, cdsj, k); //scd += x; wsqrdist += (w[k] * SqrCdsDist(cdsi, k, cdsj, k)); sqrdist += x; wtsum++; cnt++; } } } } //printf("rmsd[%4d]:% f\n", k, sqrt(scd / cnt)); } // paRMSD = (2.0 * sqrdist) / (double) (vlen * cnum * (cnum - 1)); // printf("\npaRMSD = %8.3e\n", sqrt(paRMSD)); paRMSD = sqrdist / wtsum; // printf("\npaRMSD = %8.3e\n", sqrt(paRMSD)); //pawRMSD = (2.0 * wsqrdist) / (double) (vlen * cnum * (cnum - 1)); pawRMSD = wsqrdist / wtsum; cdsA->stats->ave_pawRMSD = sqrt(pawRMSD); cdsA->stats->ave_paRMSD = sqrt(paRMSD); return (cdsA->stats->ave_paRMSD); } /* Calculate a matrix normal maximum likelihood RMSD, based on the traces of the inverse covariance matrices -- this is an RMSD from the mean (a sigma value), _not_ an average pairwise RMSD. */ double CalcMLRMSD(CdsArray *cdsA) { int i, vlen = cdsA->vlen; double *variance = cdsA->var; Algorithm *algo = cdsA->algo; if (algo->covweight == 1) { cdsA->stats->mlRMSD = sqrt(cdsA->stats->wtnorm); } else if (algo->varweight == 1) { cdsA->stats->mlRMSD = 0.0; for (i = 0; i < vlen; ++i) cdsA->stats->mlRMSD += (1.0 / variance[i]); cdsA->stats->mlRMSD = sqrt(vlen / cdsA->stats->mlRMSD); /* double *newvar = malloc(vlen * sizeof(double));; */ /* memcpy(newvar, variance, vlen * sizeof(double)); */ /* qsort(newvar, vlen, sizeof(double), dblcmp); */ /* */ /* cdsA->stats->mlRMSD = 0.0; */ /* for (i = 1; i < vlen; ++i) */ /* cdsA->stats->mlRMSD += log(newvar[i]); */ /* */ /* cdsA->stats->mlRMSD = exp(3.0 * cdsA->stats->mlRMSD / (vlen-1)); */ /* free(newvar); */ } else { cdsA->stats->mlRMSD = 0.0; for (i = 0; i < vlen; ++i) cdsA->stats->mlRMSD += variance[i]; cdsA->stats->mlRMSD = sqrt(cdsA->stats->mlRMSD / vlen); } return(cdsA->stats->mlRMSD); } double SqrCdsDist(const Cds *cds1, const int atom1, const Cds *cds2, const int atom2) { double tmpx, tmpy, tmpz; tmpx = cds2->x[atom2] - cds1->x[atom1]; tmpy = cds2->y[atom2] - cds1->y[atom1]; tmpz = cds2->z[atom2] - cds1->z[atom1]; return(tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } /* double */ /* SqrCdsDistMahal(const Cds *cds1, const int atom1, */ /* const Cds *cds2, const int atom2, */ /* const double *weights) */ /* { */ /* double xdist, ydist, zdist; */ /* */ /* xdist = weights[0] * mysquare(cds2->x[atom2] - cds1->x[atom1]); */ /* ydist = weights[1] * mysquare(cds2->y[atom2] - cds1->y[atom1]); */ /* zdist = weights[2] * mysquare(cds2->z[atom2] - cds1->z[atom1]); */ /* */ /* return(xdist + ydist + zdist); */ /* } */ /* double */ /* SqrCdsDistMahal(const Cds *cds1, const int atom1, */ /* const Cds *cds2, const int atom2, */ /* const double *weights) */ /* { */ /* return(weights[0] * mysquare(cds2->x[atom2] - cds1->x[atom1]) + */ /* weights[1] * mysquare(cds2->y[atom2] - cds1->y[atom1]) + */ /* weights[2] * mysquare(cds2->z[atom2] - cds1->z[atom1])); */ /* } */ double SqrCdsDistMahal2(const Cds *cds1, const int atom1, const Cds *cds2, const int atom2, const double weight) { return(weight * (mysquare(cds2->x[atom2] - cds1->x[atom1]) + mysquare(cds2->y[atom2] - cds1->y[atom1]) + mysquare(cds2->z[atom2] - cds1->z[atom1]))); } double SqrPDBCdsDist(PDBCds *cds1, int atom1, PDBCds *cds2, int atom2) { double xdist, ydist, zdist; xdist = cds2->x[atom2] - cds1->x[atom1]; ydist = cds2->y[atom2] - cds1->y[atom1]; zdist = cds2->z[atom2] - cds1->z[atom1]; return(xdist * xdist + ydist * ydist + zdist * zdist); } double CdsDist(Cds *cds1, int atom1, Cds *cds2, int atom2) { double dist; double xdist, ydist, zdist; double xx, yy, zz; double sum; xdist = cds2->x[atom2] - cds1->x[atom1]; ydist = cds2->y[atom2] - cds1->y[atom1]; zdist = cds2->z[atom2] - cds1->z[atom1]; xx = xdist * xdist; yy = ydist * ydist; zz = zdist * zdist; sum = xx + yy + zz; dist = sqrt(sum); return(dist); } double VecMag(const double *vec) { double dist; double xx, yy, zz; double sum; xx = vec[0] * vec[0]; yy = vec[1] * vec[1]; zz = vec[2] * vec[2]; sum = xx + yy + zz; dist = sqrt(sum); return(dist); } double CoordMag(const Cds *cds, const int vec) { double dist; double xx, yy, zz; double sum; xx = cds->x[vec] * cds->x[vec]; yy = cds->y[vec] * cds->y[vec]; zz = cds->z[vec] * cds->z[vec]; sum = xx + yy + zz; dist = sqrt(sum); return(dist); } double SqrCoordMag(const Cds *cds, const int vec) { double xx, yy, zz; double sqrmag; xx = cds->x[vec] * cds->x[vec]; yy = cds->y[vec] * cds->y[vec]; zz = cds->z[vec] * cds->z[vec]; sqrmag = xx + yy + zz; return(sqrmag); } double CoordMult(const Cds *cds1, const Cds *cds2, const int vec) { double xx, yy, zz; double mag; xx = cds1->x[vec] * cds2->x[vec]; yy = cds1->y[vec] * cds2->y[vec]; zz = cds1->z[vec] * cds2->z[vec]; mag = xx + yy + zz; return(mag); } double RadiusGyration(Cds *cds, const double *weights) { double sum; int i; sum = 0.0; for (i = 0; i < cds->vlen; ++i) sum += (weights[i] * SqrCoordMag(cds, i)); cds->radgyr = sqrt(sum / cds->vlen); return(cds->radgyr); } double TraceCds(const Cds *cds1, const Cds *cds2, const double *weights) { double sum; int i; sum = 0.0; for (i = 0; i < cds1->vlen; ++i) sum += (weights[i] * CoordMult(cds1, cds2, i)); sum /= cds1->vlen; return(sqrt(sum)); } /* calculate all weighted residuals */ void CalcResiduals(CdsArray *cdsA) { int i, j; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double *w = (const double *) cdsA->w; double *sqrtw = malloc(cdsA->vlen * sizeof(double)); double weight; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; Cds *cds; for (j = 0; j < vlen; ++j) sqrtw[j] = sqrt(w[j]); for (i = 0; i < cnum; ++i) { for (j = 0; j < vlen; ++j) { weight = /* sqrtw[j] */ 1.0; cds = cdsA->cds[i]; cds->residual_x[j] = weight * (cds->x[j] - avex[j]); cds->residual_y[j] = weight * (cds->y[j] - avey[j]); cds->residual_z[j] = weight * (cds->z[j] - avez[j]); } } free(sqrtw); /* StudentizeResiduals(cdsA); */ } void StudentizeResiduals(CdsArray *cdsA) { int i, j; double sum, h, tmp; const double ninv = 1.0 / cdsA->vlen; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const double *var = (const double *) cdsA->var; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; for (i = 0; i < cnum; ++i) { for (j = 0; j < vlen; ++j) { cds[i]->residual_x[j] = (avex[j] - cds[i]->x[j]); cds[i]->residual_y[j] = (avey[j] - cds[i]->y[j]); cds[i]->residual_z[j] = (avez[j] - cds[i]->z[j]); } } sum = 0.0; for (i = 0; i < cnum; ++i) { for (j = 0; j < vlen; ++j) { sum += mysquare(cds[i]->residual_x[j]); sum += mysquare(cds[i]->residual_y[j]); sum += mysquare(cds[i]->residual_z[j]); } } sum /= 3.0; for (i = 0; i < cnum; ++i) { for (j = 0; j < vlen; ++j) { h = ninv + mysquare(cds[i]->residual_x[j]) / sum; tmp = var[j] * (1.0 - h); cds[i]->residual_x[j] /= tmp; cds[i]->residual_y[j] /= tmp; cds[i]->residual_z[j] /= tmp; } } } void PrintResiduals(CdsArray *cdsA) { int i, j; const Cds **cds = (const Cds **) cdsA->cds; putchar('\n'); for (i = 0; i < cdsA->cnum; ++i) { for (j = 0; j < cdsA->vlen; ++j) { fprintf(stderr, "\n%-3d %12.6f %12.6f %12.6f", j+1, cds[i]->residual_x[j], cds[i]->residual_y[j], cds[i]->residual_z[j]); } } } void WriteResiduals(CdsArray *cdsA, char *outfile_name) { FILE *residualfile = NULL; int i; residualfile = myfopen(outfile_name, "w"); if (residualfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s'. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < cdsA->cnum * cdsA->vlen * 3; ++i) { fprintf(residualfile, "%-3d %12.6f\n", i+1, cdsA->residuals[i]); } fputc('\n', residualfile); fclose(residualfile); } double Durbin_Watson(CdsArray *cdsA) { int i, j, jm; double sumn, sumd; Cds *cds; sumn = 0.0; for (i = 0; i < cdsA->cnum; ++i) { for (j = 1; j < cdsA->vlen; ++j) { cds = cdsA->cds[i]; jm = j-1; sumn += mysquare(cds->residual_x[j] - cds->residual_x[jm]); sumn += mysquare(cds->residual_y[j] - cds->residual_y[jm]); sumn += mysquare(cds->residual_z[j] - cds->residual_z[jm]); } } sumd = 0.0; for (i = 0; i < cdsA->cnum; ++i) { for (j = 0; j < cdsA->vlen; ++j) { cds = cdsA->cds[i]; sumd += mysquare(cds->residual_x[j]); sumd += mysquare(cds->residual_y[j]); sumd += mysquare(cds->residual_z[j]); } } cdsA->stats->dw = sumn / sumd; return(cdsA->stats->dw); } void MomentsCds(CdsArray *cdsA) { double ave, median, adev, mdev, sdev, var, skew, kurt, hrange, lrange; moments((const double *) cdsA->residuals, cdsA->cnum * cdsA->vlen * 3, /* data array and length */ &ave, &median, /* mean and median */ &adev, &mdev, /* ave dev from mean and median */ &sdev, &var, /* std deviation, variance */ &skew, &kurt, /* skewness and kurtosis */ &hrange, &lrange); /* range of data, high and low */ cdsA->stats->skewness[3] = skew; cdsA->stats->kurtosis[3] = kurt; } void SkewnessCds(CdsArray *cdsA) { int i; double skew; skew = 0.0; for (i = 0; i < cdsA->cnum * cdsA->vlen * 3; ++i) skew += mycube(cdsA->residuals[i]); cdsA->stats->skewness[3] = skew / (cdsA->cnum * cdsA->vlen * 3); } /* find the multivariate normal skewness Mardia, K.V. (1970) "Measures of multivariate skewness and kurtosis with applications." Biometrika 57, 519-530. */ /* takes a dataset and finds the kurtosis */ void KurtosisCds(CdsArray *cdsA) { int i; double kurt; kurt = 0.0; for (i = 0; i < cdsA->cnum * cdsA->vlen * 3; ++i) kurt += mypow4(cdsA->residuals[i]); cdsA->stats->kurtosis[3] = kurt / (cdsA->cnum * cdsA->vlen * 3) - 3.0; } double CoordxMatxCoord(const double *v1, const double *v2, const double **sigma) { int j, k; double vm[3] = {0.0, 0.0, 0.0}; double val; for (j = 0; j < 3; ++j) { vm[j] = 0.0; for (k = 0; k < 3; ++k) vm[j] += (v1[k] * sigma[k][j]); } val = 0.0; for (j = 0; j < 3; ++j) val += (vm[j] * v2[j]); /* printf("\n %f", val); */ return(val); } double CalcANOVAF(CdsArray *cdsA) { int i, j; double *array1, *array2; long unsigned int signsum; int wilcoxZplus, mean, sigma; CdsArray *anova; anova = CdsArrayInit(); CdsArrayAlloc(anova, (cdsA->cnum * 2), cdsA->vlen); anova->algo->method = cdsA->algo->method; anova->algo->writestats = 0; for (i = 0; i < cdsA->cnum; ++i) { for (j = 0; j < cdsA->vlen; ++j) { anova->cds[i]->x[j] = cdsA->cds[i]->x[j]; anova->cds[i]->y[j] = cdsA->cds[i]->y[j]; anova->cds[i]->z[j] = cdsA->cds[i]->z[j]; } } for (i = 0; i < cdsA->cnum; ++i) { for (j = 0; j < cdsA->vlen; ++j) { anova->cds[i + cdsA->cnum]->x[j] = -(cdsA->cds[i]->x[j]); anova->cds[i + cdsA->cnum]->y[j] = cdsA->cds[i]->y[j]; anova->cds[i + cdsA->cnum]->z[j] = cdsA->cds[i]->z[j]; } } /*for (i = 0; i < anova->cnum; ++i) PrintCds(anova->cds[i]); fflush(NULL);*/ AveCds(anova); cdsA->algo->rounds = MultiPose(anova); /* Kolmogorov-Smirnov distribution comparison */ array1 = malloc((cdsA->vlen+1) * sizeof(double)); array2 = malloc((cdsA->vlen+1) * sizeof(double)); memcpy(array1, anova->var, cdsA->vlen * sizeof(double)); memcpy(array2, cdsA->var, cdsA->vlen * sizeof(double)); /* for (i = 0; i < cdsA->vlen; ++i) */ /* { */ /* array1[i] = anova->var[i]; */ /* array2[i] = cdsA->var[i]; */ /* } */ cdsA->stats->KSp = kstwo(array1, cdsA->vlen, array2, cdsA->vlen) / 2.0; /* one-tailed, paired sign-test distribution comparison */ signsum = 0.0; for (i = 0; i < cdsA->vlen; ++i) { if (anova->var[i] > cdsA->var[i]) ++signsum; } cdsA->stats->signp = Binomial_sum((long unsigned int) cdsA->vlen, signsum, 0.5); /* one-tailed, Wilcoxon ranked sign test */ for (i = 0; i < cdsA->vlen; ++i) { array2[i] = anova->var[i] - cdsA->var[i]; array1[i] = fabs(array1[i]); } array1[cdsA->vlen] = array2[cdsA->vlen] = DBL_MAX; quicksort2d(array1, array2, cdsA->vlen); wilcoxZplus = 0; for (i = 0; i < cdsA->vlen; ++i) { if(array2[i] > 0.0) wilcoxZplus += i; } sigma = sqrt((double)cdsA->vlen * ((double)cdsA->vlen + 1) * (2.0 * (double)cdsA->vlen + 1) / 24.0); mean = (double)cdsA->vlen * ((double)cdsA->vlen + 1) / 4.0; cdsA->stats->wilcoxonp = normal_pdf((double)wilcoxZplus, mean, mysquare(sigma)); cdsA->stats->anova_RMSD = anova->stats->wRMSD_from_mean; CalcLogL(anova); CalcAIC(anova); cdsA->stats->anova_logL = anova->stats->logL; cdsA->stats->anova_AIC = anova->stats->AIC; CdsArrayDestroy(&anova); free(array1); free(array2); return(cdsA->stats->refl_RMSD); } void CalcNormResidualsOld(CdsArray *cdsA) { int i, j, k, m; double logL, rootv; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double *var = (const double *) cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsm; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double *invvar = malloc(vlen * sizeof(double)); double *normresid = NULL; if (cdsA->residuals == NULL) cdsA->residuals = calloc(vlen * 3 * cnum, sizeof(double)); normresid = cdsA->residuals; for (i = 0; i < vlen; ++i) invvar[i] = 1.0 / var[i]; /* memset(&SumMat[0][0], 0, 9 * sizeof(double)); */ j = 0; for (k = 0; k < vlen; ++k) { rootv = sqrt(invvar[k]); for (m = 0; m < cnum; ++m) { cdsm = (Cds *) cds[m]; normresid[j] = (cdsm->x[k] - avex[k]) * rootv; ++j; normresid[j] = (cdsm->y[k] - avey[k]) * rootv; ++j; normresid[j] = (cdsm->z[k] - avez[k]) * rootv; ++j; } } cdsA->stats->chi2 = chi_sqr_adapt(normresid, vlen * 3 * cnum, 0, &logL, 0.0, 1.0, normal_pdf, normal_lnpdf, normal_int); free(invvar); } void CalcNormResiduals(CdsArray *cdsA) { int j, k, m; double logL, rootv; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double *var = (const double *) cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsm; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double *normresid = NULL; if (cdsA->residuals == NULL) cdsA->residuals = calloc(vlen * 3 * cnum, sizeof(double)); normresid = cdsA->residuals; j = 0; for (k = 0; k < vlen; ++k) { rootv = sqrt(1.0 / var[k]); myassert(isfinite(rootv)); myassert(rootv > DBL_EPSILON); for (m = 0; m < cnum; ++m) { cdsm = (Cds *) cds[m]; if (cdsm->o[k] == 1) { normresid[j] = (cdsm->x[k] - avex[k]) * rootv; ++j; normresid[j] = (cdsm->y[k] - avey[k]) * rootv; ++j; normresid[j] = (cdsm->z[k] - avez[k]) * rootv; ++j; } } } //VecPrint(normresid, j-1); exit(1); cdsA->stats->chi2 = chi_sqr_adapt(normresid, j-1, 0, &logL, 0.0, 1.0, normal_pdf, normal_lnpdf, normal_int); // printf("\nchi^2: %f\n", cdsA->stats->chi2); } void CalcNormResidualsLS(CdsArray *cdsA) { int j, k, m; double logL, avevar; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double *var = (const double *) cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsm; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double *normresid = NULL; if (cdsA->residuals == NULL) cdsA->residuals = calloc(vlen * 3 * cnum, sizeof(double)); normresid = cdsA->residuals; avevar = 0.0; for (m = 0; m < vlen; ++m) avevar += var[m]; avevar /= vlen; // printf("\n##### %f %f", avevar, cdsA->stats->stddev*cdsA->stats->stddev); fflush(NULL); j = 0; for (k = 0; k < vlen; ++k) { for (m = 0; m < cnum; ++m) { cdsm = (Cds *) cds[m]; // printf("\n%4d %4d %f", k, m, cdsm->o[k]); fflush(NULL); if (cdsm->o[k] == 1) { normresid[j] = (cdsm->x[k] - avex[k]); ++j; normresid[j] = (cdsm->y[k] - avey[k]); ++j; normresid[j] = (cdsm->z[k] - avez[k]); ++j; // printf("\n%4d %f", j, normresid[j]); fflush(NULL); } } } //VecPrint(normresid, j-1); exit(1); cdsA->stats->chi2 = chi_sqr_adapt(normresid, j-1, 0, &logL, 0.0, 1.0, normal_pdf, normal_lnpdf, normal_int); // printf("\nchi^2: %f\n", cdsA->stats->chi2); } double FrobTerm(CdsArray *cdsA) { int i; double trace; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const int len = vlen * 3 * cnum; double *residuals = cdsA->residuals; trace = 0.0; for (i = 0; i < len; ++i) trace += residuals[i] * residuals[i]; //cdsA->stats->chi2 = chi_sqr_adapt(residuals, len, 0, &logL, 0.0, 1.0, normal_pdf, normal_lnpdf, normal_int); return(-0.5 * trace); } static double FrobTermDiag(CdsArray *cdsA) { int k, m;; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const double *var = (const double *) cdsA->var; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsm = NULL; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double fterm, tmpx, tmpy, tmpz; double *newvar = malloc(vlen * sizeof(double)); memcpy(newvar, cdsA->var, vlen * sizeof(double)); qsort(newvar, vlen, sizeof(double), dblcmp_rev); fterm = 0.0; for (k = 0; k < vlen; ++k) { if (var[k] != newvar[vlen-1] && var[k] != newvar[vlen-2] && var[k] != newvar[vlen-3]) { for (m = 0; m < cnum; ++m) { cdsm = (Cds *) cds[m]; tmpx = cdsm->x[k] - avex[k]; tmpy = cdsm->y[k] - avey[k]; tmpz = cdsm->z[k] - avez[k]; fterm += (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz) / var[k]; } } } free(newvar); return(fterm); } double FrobTerm2(CdsArray *cdsA) { int i, j, k, m; double trace; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsi; const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; double **ErrMat = MatAlloc(vlen, 3); double **TmpMat = MatAlloc(3, vlen); double **SumMat = MatAlloc(3, 3); double **InvCovMat = MatAlloc(vlen, vlen); memset(&SumMat[0][0], 0, 9 * sizeof(double)); //pseudoinv_sym(cdsA->CovMat, InvCovMat, vlen, DBL_MIN); PseudoinvSymGSL(cdsA->CovMat, InvCovMat, vlen, DBL_MIN); for (m = 0; m < cnum; ++m) { for (i = 0; i < vlen; ++i) { cdsi = (Cds *) cds[m]; ErrMat[i][0] = cdsi->x[i] - avex[i]; ErrMat[i][1] = cdsi->y[i] - avey[i]; ErrMat[i][2] = cdsi->z[i] - avez[i]; } /* (i x k)(k x j) = (i x j) */ for (i = 0; i < 3; ++i) { for (j = 0; j < vlen; ++j) { TmpMat[i][j] = 0.0; for (k = 0; k < vlen; ++k) TmpMat[i][j] += ErrMat[k][i] * InvCovMat[k][j]; } } for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { for (k = 0; k < vlen; ++k) SumMat[i][j] += TmpMat[i][k] * ErrMat[k][j]; } } } trace = SumMat[0][0] + SumMat[1][1] + SumMat[2][2]; MatDestroy(&ErrMat); MatDestroy(&SumMat); MatDestroy(&TmpMat); MatDestroy(&InvCovMat); return(-0.5 * trace); } double CalcHierarchLogL(CdsArray *cdsA) { Algorithm *algo = cdsA->algo; Statistics *stats = cdsA->stats; const int vlen = cdsA->vlen, cnum = cdsA->cnum; const int nd = cnum * 3; double logL; switch(algo->hierarch) { case 0: { return(0.0); break; } case 1: case 2: case 7: { if (algo->varweight != 0) { double *newvar = malloc(vlen * sizeof(double)); double b, c, xn1; b = stats->hierarch_p1; c = stats->hierarch_p2; memcpy(newvar, cdsA->var, vlen * sizeof(double)); qsort(newvar, vlen, sizeof(double), dblcmp_rev); /* qsort-dblcmp_rev sorts big to small */ xn1 = newvar[vlen-4]; logL = invgamma_logL(newvar, vlen-3, b, c); //- b * ExpInvXn(xn1, b, c) - (1+c)*ExpLogXn(xn1, b, c) //-c * log(b) - lgamma(c) //+ log(invgamma_cdf(xn1, b, c)); free(newvar); return(logL); /* return(dist_logL(invgamma_lnpdf, stats->hierarch_p1, stats->hierarch_p2, cdsA->var, cdsA->vlen - 3)); */ /* invgamma_fit(newvar, cdsA->vlen - 3, &stats->hierarch_p1, &stats->hierarch_p12, &logL); */ /* return(cdsA->vlen * invgamma_logL(stats->hierarch_p1, stats->hierarch_p2)); */ } else if (cdsA->algo->covweight != 0) { double **evecs = cdsA->tmpmatKK2; int newlen; if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; eigenvalsym((const double **) cdsA->CovMat, cdsA->var, evecs, vlen); logL = invgamma_logL(cdsA->var + vlen - newlen, newlen, stats->hierarch_p1, stats->hierarch_p2); return(logL); } break; } case 4: /* ML fit of variances to an inverse gamma distribution - 2 param */ { if (algo->varweight != 0) { double *newvar = malloc(vlen * sizeof(double)); memcpy(newvar, cdsA->var, vlen * sizeof(double)); qsort(newvar, vlen, sizeof(double), dblcmp_rev); logL = invgamma_logL(newvar, vlen - 3, stats->hierarch_p1, stats->hierarch_p2); free(newvar); return(logL); /* return(dist_logL(invgamma_lnpdf, stats->hierarch_p1, stats->hierarch_p2, cdsA->var, cdsA->vlen - 3)); */ /* invgamma_fit(newvar, cdsA->vlen - 3, &stats->hierarch_p1, &stats->hierarch_p12, &logL); */ /* return(cdsA->vlen * invgamma_logL(stats->hierarch_p1, stats->hierarch_p2)); */ } else if (cdsA->algo->covweight != 0) { double **evecs = cdsA->tmpmatKK2; int newlen; if (vlen - 3 < nd - 6) newlen = vlen - 3; else newlen = nd - 6; eigenvalsym((const double **) cdsA->CovMat, cdsA->var, evecs, vlen); logL = invgamma_logL(cdsA->var + vlen - newlen, newlen, stats->hierarch_p1, stats->hierarch_p2); return(logL); } break; } case 3: case 5: case 6: case 8: case 9: case 10: case 11: case 12: case 13: case 14: case 15: case 16: case 17: case 18: case 19: { return(invgamma_logL(cdsA->var, cdsA->vlen, stats->hierarch_p1, stats->hierarch_p2)); break; } // case 8: /* Reciprocal Inverse Gaussian */ /* DLT debug */ // /* return(dist_logL(recinvgauss_lnpdf, stats->hierarch_p1, stats->hierarch_p2, cdsA->var, cdsA->vlen)); */ // break; // case 9: /* Lognormal */ // return(cdsA->vlen * lognormal_logL(stats->hierarch_p1, stats->hierarch_p2)); // break; // case 10: // return(dist_logL(invgauss_lnpdf, stats->hierarch_p1, stats->hierarch_p2, cdsA->var, cdsA->vlen)); // break; default: { printf("\n ERROR: Bad -g option \"%d\" \n", algo->hierarch); Usage(0); exit(EXIT_FAILURE); break; } } return(0.0); } static double CalcLogScaleJacob(CdsArray *cdsA) { double scales; int i; scales = 0.0; for (i = 0; i < cdsA->cnum; ++i) scales += log(cdsA->cds[i]->scale); return(3.0 * cdsA->vlen * scales); } /* Calculates the likelihood for a specified Gaussian model, given a structural superposition. NOTA BENE: This function assumes that the variances, covariance matrices, hierarchical model parameters, average coordinates, rotations, and translations have all been pre-calculated. Even when not calculating the optimal ML rotations and translation transformations, the other parameters in general must be estimated iteratively, as described below. This is not nearly as trivial as it may first appear. For the dimensionally weighted case, this involves an iterative ML estimate of the covariance matrices, even when the atomic row-wise matrix is assumed to be diagonal or proportional to the identity matrix. The way I do it, the superposition as a whole is rotated to bring it into alignment with the principal axes of the dimensional covariance matrix. Furthermore, the first term of the likelihood equation (the Mahalonobius Frobenius matrix norm term) is normally equal to NKD/2 at the maximum. However, when using shrinkage or hierarchical estimates of the covariance matrices, this convenient simplification no longer holds, and the double matrix-weighted Frobenius norm must be calcualted explicitly. */ double CalcLogL(CdsArray *cdsA) { const int vlen = cdsA->vlen; const double cnum = cdsA->cnum; const double nk = cnum * vlen; const double nd = cnum * 3.0; const double ndk = nk * 3.0; const double ndk2 = 0.5 * ndk; const double *var = (const double *) cdsA->var; double lndetrow , frobterm, igL, scales; Algorithm *algo = cdsA->algo; Statistics *stats = cdsA->stats; int i; lndetrow = frobterm = igL = 0.0; if (algo->leastsquares == 1) { frobterm = FrobTerm(cdsA); lndetrow = 2.0 * vlen * log(cdsA->stats->stddev); } else if (algo->varweight == 1) { if (algo->hierarch != 0) { double *newvar = malloc(vlen * sizeof(double)); double xn1; memcpy(newvar, var, vlen * sizeof(double)); qsort(newvar, vlen, sizeof(double), dblcmp_rev); /* qsort-dblcmp_rev sorts big to small */ xn1 = newvar[vlen - 4]; lndetrow = 0.0; for (i = 0; i < vlen-3; ++i) lndetrow += log(newvar[i]); //lndetrow += ExpLogXn(stats->hierarch_p1, stats->hierarch_p2, xn1); frobterm = FrobTermDiag(cdsA); igL = CalcHierarchLogL(cdsA); free(newvar); } else { lndetrow = 0.0; for (i = 0; i < vlen; ++i) lndetrow += log(var[i]); frobterm = -ndk2 /* FrobTerm(cdsA) */; } } else if (algo->covweight == 1) { lndetrow = MatSymLnDet((const double **) cdsA->CovMat, vlen); if (algo->hierarch != 0) { frobterm = FrobTerm2(cdsA); igL = CalcHierarchLogL(cdsA); } else { frobterm = -ndk2; } } if (algo->scale > 0) scales = CalcLogScaleJacob(cdsA); else scales = 0.0; if (algo->verbose == 1) { printf("! scales frobterm -ndk2 igL lndetrow covs\n"); printf("! % 12.4f % 12.4f % 12.4f % 12.4f % 12.4f % 12.4f\n", scales, frobterm, -ndk2, igL, - 0.5 * nd * lndetrow, - 0.5 * nd * lndetrow); } /* printf("\n _>_>_>_>_>_>_>_>_> Frobterm: %f, -NDK/2: %f", FrobTerm(cdsA), -ndk2); */ stats->logL = scales + frobterm - ndk2 * log(2.0*MY_PI) - 0.5 * nd * lndetrow + igL; return(stats->logL); } static double ** CalcCov(CdsArray *cdsA) { double newx1, newy1, newz1, newx2, newy2, newz2; double covsum; double *cdskx, *cdsky, *cdskz; int i, j, k; const int cnum = cdsA->cnum; const int vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsk; double **CovMat = MatAlloc(vlen, vlen); const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; /* calculate covariance matrix of atoms across structures, based upon current superposition, put in CovMat */ for (i = 0; i < vlen; ++i) { for (j = 0; j <= i; ++j) { covsum = 0.0; for (k = 0; k < cnum; ++k) { cdsk = cds[k]; cdskx = cdsk->x; cdsky = cdsk->y; cdskz = cdsk->z; newx1 = cdskx[i] - avex[i]; newy1 = cdsky[i] - avey[i]; newz1 = cdskz[i] - avez[i]; newx2 = cdskx[j] - avex[j]; newy2 = cdsky[j] - avey[j]; newz2 = cdskz[j] - avez[j]; #ifdef FP_FAST_FMA covsum += fma(newx1, newx2, fma(newy1, newy2, newz1 * newz2)); #else covsum += (newx1 * newx2 + newy1 * newy2 + newz1 * newz2); #endif } CovMat[i][j] = CovMat[j][i] = covsum; /* sample variance, ML biased not n-1 definition */ } } return(CovMat); } static double * CalcVar(CdsArray *cdsA) { double newx, newy, newz; double varsum; int i, k; const int cnum = cdsA->cnum; const int vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; const Cds *cdsk; double *var = malloc(vlen * sizeof(double)); const double *avex = (const double *) cdsA->avecds->x, *avey = (const double *) cdsA->avecds->y, *avez = (const double *) cdsA->avecds->z; AveCds(cdsA); /* calculate covariance matrix of atoms across structures, based upon current superposition, put in CovMat */ for (i = 0; i < vlen; ++i) { varsum = 0.0; for (k = 0; k < cnum; ++k) { cdsk = cds[k]; newx = cdsk->x[i] - avex[i]; newy = cdsk->y[i] - avey[i]; newz = cdsk->z[i] - avez[i]; #ifdef FP_FAST_FMA varsum += fma(newx, newx, fma(newy, newy, newz * newz)); #else varsum += (newx * newx + newy * newy + newz * newz); #endif } var[i] = varsum; /* sample variance, ML biased not n-1 definition */ } return(var); } double CalcMgLogLCov(CdsArray *cdsA) { const int vlen = cdsA->vlen; const double cnum = cdsA->cnum; double **CovMat = NULL; double *eval = malloc(vlen * sizeof(double)); double mglogl, term, lndet; const double psi = cdsA->stats->hierarch_p1; int i; term = 0.5 * (3.0 * cnum - vlen + 2.0); /* printf("\nterm:%g\n", term); */ /* fflush(NULL); */ mglogl = MultivarLnGamma(vlen, term) - 3.0 * cnum * log(M_PI) - 0.5 * vlen * (vlen - 1.0) * log(2.0) + 0.5 * log(psi); /* printf("\nmglogl:%g\n", mglogl); */ /* fflush(NULL); */ CovMat = CalcCov(cdsA); for (i = 0; i < vlen; ++i) CovMat[i][i] += psi; EigenvalsGSLDest(CovMat, vlen, eval); lndet = 0.0; for (i = 0; i < vlen; ++i) lndet += log(eval[i]); mglogl -= term * lndet; cdsA->stats->mglogl = mglogl; free(eval); MatDestroy(&CovMat); return(mglogl); } double CalcMgLogL(CdsArray *cdsA) { const int vlen = cdsA->vlen; const double cnum = cdsA->cnum; double *var3N = NULL; double mglogl, term, lndet; const double psi = cdsA->stats->hierarch_p1; int i; term = 0.5 * (3.0 * cnum + 1.0); /* n = 1 corresponds to c = 0.5 for inverse gamma */ mglogl = vlen * gsl_sf_lngamma(term) - 1.5 * cnum * log(M_PI); /* printf("\nmglogl:%g", mglogl); */ /* fflush(NULL); */ mglogl += 0.5 * vlen * log(psi); /* printf("\npsi:%g (%g)", psi, 0.5 * vlen * log(psi)); */ /* fflush(NULL); */ var3N = CalcVar(cdsA); lndet = 0.0; for (i = 0; i < vlen; ++i) lndet += log(var3N[i] + psi); /* printf("\nlndet:%g (%g)\n\n", lndet, -term * lndet); */ /* fflush(NULL); */ mglogl -= term * lndet; cdsA->stats->mglogl = mglogl; free(var3N); return(mglogl); } /* Calculate number of parameters fit for the specified algorithm and model */ double CalcParamNum(CdsArray *cdsA) { Algorithm *algo = cdsA->algo; const double vlen = cdsA->vlen; const double cnum = cdsA->cnum; double params; params = 0.0; /* for the atomic covariances/variances */ if (algo->leastsquares == 1) params += 1.0; if (algo->varweight != 0) params += vlen; if (algo->covweight != 0) params += vlen * (vlen + 1.0) / 2.0; /* for the hierarchical parameters */ switch(algo->hierarch) { case 0: break; case 1: /* ML fit of variances to an inverse gamma distribution - 1 param */ params += 1.0; break; /* ML fit of variances to an inverse gamma distribution - 2 param */ case 2: case 3: case 4: case 5: case 6: case 7: case 8: case 9: case 10: case 11: case 12: case 13: params += 2.0; break; } /* for the mean */ if (algo->noave == 0) params += 3.0 * vlen; /* translations */ if (algo->notrans == 0) params += 3.0 * cnum; /* rotations */ if (algo->norot == 0) params += 3.0 * cnum; return(params); } void CalcAIC(CdsArray *cdsA) { double n, p; cdsA->stats->nparams = p = CalcParamNum(cdsA); cdsA->stats->ndata = n = 3.0 * cdsA->cnum * cdsA->vlen; cdsA->stats->AIC = cdsA->stats->logL - p * n / (n - p - 1); } void CalcBIC(CdsArray *cdsA) { double n, p; p = CalcParamNum(cdsA); n = 3.0 * cdsA->cnum * cdsA->vlen; cdsA->stats->BIC = cdsA->stats->logL - (log(n) * p / 2.0); } /* Calculate the trace of the inner product of some coordinates. This is the same as the squared radius of gyration without normalization for the number of atoms. */ double TrCdsInnerProd(Cds *cds, const int len) { int i; double sum, tmpx, tmpy, tmpz; sum = 0.0; for (i = 0; i < len; ++i) { tmpx = cds->x[i]; tmpy = cds->y[i]; tmpz = cds->z[i]; sum += (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } return(sum); } double TrCdsInnerProdWt(Cds *cds, const int len, const double *w) { int i; double sum, tmpx, tmpy, tmpz; sum = 0.0; for (i = 0; i < len; ++i) { tmpx = cds->x[i]; tmpy = cds->y[i]; tmpz = cds->z[i]; sum += w[i] * (tmpx*tmpx + tmpy*tmpy + tmpz*tmpz); } return(sum); } double TrCdsInnerProd2(Cds *cds1, Cds *cds2, const int len) { int i; double sum; sum = 0.0; for (i = 0; i < len; ++i) { sum += (cds1->x[i]*cds2->x[i] + cds1->y[i]*cds2->y[i] + cds1->z[i]*cds2->z[i]); } return(sum); } double TrCdsInnerProdWt2(Cds *cds1, Cds *cds2, const int len, const double *w) { int i; double sum; sum = 0.0; for (i = 0; i < len; ++i) { sum += w[i] * (cds1->x[i]*cds2->x[i] + cds1->y[i]*cds2->y[i] + cds1->z[i]*cds2->z[i]); } return(sum); } void UnbiasMean(CdsArray *scratchA) { const int vlen = scratchA->vlen; int i; double term, trsiginv; Cds *cds = scratchA->avecds; trsiginv = 0.0; for (i = 0; i < vlen; ++i) { trsiginv += (cds->x[i] * cds->x[i] + cds->y[i] * cds->y[i] + cds->z[i] * cds->z[i]) / scratchA->var[i]; } term = 1.0 - 6.0 / trsiginv; if (term > 0.0) term = sqrt(term); else term = 0.0; printf(" bias constant of the mean % f % f\n", trsiginv, term); fflush(NULL); for (i = 0; i < vlen; ++i) { cds->x[i] *= term; cds->y[i] *= term; cds->z[i] *= term; } } /* Calculate superposition stats */ void CalcStats(CdsArray *incdsA) { int i; int tmph; double smallestRMSD, n; Algorithm *algo = incdsA->algo; const int cnum = incdsA->cnum; const int vlen = incdsA->vlen; double *evals = malloc(3 * sizeof(double)); double **rotmat = MatAlloc(3, 3); double **lastmat = MatAlloc(3,3); CdsArray *cdsA = NULL; // cdsA = CdsArrayInit(); // CdsArrayAlloc(cdsA, cnum, vlen); // CdsArraySetup(cdsA); // CdsArrayCopy(cdsA, incdsA); cdsA = incdsA; // if (algo->covweight == 1) // SetupCovWeighting(cdsA); // else if (algo->pca > 0) if (cdsA->CovMat == NULL) cdsA->CovMat = MatAlloc(vlen, vlen); //if (algo->alignment == 1) CalcDf(cdsA); if (algo->bfact > 0) { for (i = 0; i < cnum; ++i) Bfacts2PrVars(cdsA, i); } if (algo->noave == 0) { if (algo->alignment == 1) { AveCdsOcc(cdsA); EM_MissingCds(cdsA); //printf("\n\nAveCds\n"); //PrintCds(scratchA->avecds); } else { AveCds(cdsA); } if (algo->mbias == 1) UnbiasMean(cdsA); } CalcCovariances(cdsA); /* CheckVars(cdsA); */ CalcWts(cdsA); /* CheckVars(cdsA); */ if (algo->leastsquares == 1) CalcNormResidualsLS(cdsA); else CalcNormResiduals(cdsA); /* CheckVars(cdsA); */ if (algo->write_file == 1) { char *residuals_name = mystrcat(algo->rootname, "_residuals.txt"); WriteResiduals(cdsA, residuals_name); free(residuals_name); } CalcLogL(cdsA); CalcMgLogL(cdsA); CalcAIC(cdsA); CalcBIC(cdsA); CalcMLRMSD(cdsA); CalcPRMSD(cdsA); Vars2Bfacts(cdsA); /* SkewnessCds(cdsA); */ /* KurtosisCds(cdsA); */ MomentsCds(cdsA); cdsA->stats->omnibus_chi2 = (vlen * cdsA->stats->hierarch_chi2 + vlen * cnum * 3 * cdsA->stats->chi2) / (vlen * cnum * 3 + vlen); cdsA->stats->omnibus_chi2_P = chisqr_sdf(vlen * cdsA->stats->hierarch_chi2 + vlen * cnum * 3 * cdsA->stats->chi2, vlen * cnum * 3 + vlen, 0); n = (double) vlen * cnum * 3; cdsA->stats->SES = sqrt((6.0 * n * (n-1)) / ((n-2) * (n+1) * (n+3))); /* exact formulas */ cdsA->stats->SEK = sqrt((24.0 * n * (n-1) * (n-1)) / ((n-3) * (n-2) * (n+3) * (n+5))); if (algo->write_file == 1) { char *variances_name = mystrcat(algo->rootname, "_variances.txt"); WriteVariance(cdsA, variances_name); free(variances_name); } if (algo->covweight == 1 && (algo->write_file > 0 || algo->info != 0) && algo->pca == 0) { /* if (algo->alignment == 1) */ /* CalcCovMatOcc(cdsA); */ /* else */ /* CalcCovMat(cdsA); */ char *cov_name = mystrcat(algo->rootname, "_cov.mat"); char *cor_name = mystrcat(algo->rootname, "_cor.mat"); PrintCovMatGnuPlot((const double **) cdsA->CovMat, vlen, cov_name); CovMat2CorMat(cdsA->CovMat, vlen); PrintCovMatGnuPlot((const double **) cdsA->CovMat, vlen, cor_name); free(cov_name); free(cor_name); } if (algo->fullpca == 1) { printf(" Calculating anisotropic Principal Components of the superposition ... \n"); fflush(NULL); if (cdsA->FullCovMat == NULL) cdsA->FullCovMat = MatAlloc(3 * vlen, 3 * vlen); CalcFullCovMat(cdsA); Calc3NPCA(cdsA); /* PCA analysis of covariance matrix */ } else if (algo->pca > 0) { printf(" Calculating isotropic Principal Components of the superposition ... \n"); fflush(NULL); if (algo->alignment == 1) CalcCovMatOcc(cdsA); else CalcCovMat(cdsA); tmph = cdsA->algo->hierarch; /* if (cdsA->algo->hierarch >= 1 && cdsA->algo->hierarch <= 8) */ /* DLT -- I don't understand why I was using this; do I need it? */ /* cdsA->algo->hierarch = 7; */ /* else */ /* cdsA->algo->hierarch = 12; */ HierarchVars(cdsA); cdsA->algo->hierarch = tmph; //#include "internmat.h" //memcpy(&cdsA->CovMat[0][0], &internmat[0][0], vlen * vlen * sizeof(double)); CalcPCA(cdsA); /* PCA analysis of covariance matrix */ } if (algo->modelpca == 1) { printf(" Calculating Principal Components across models ... \n"); fflush(NULL); CalcStructPCA(cdsA); } if (algo->stats == 1) { RadiusGyration(cdsA->avecds, cdsA->w); for (i = 0; i < cnum; ++i) RadiusGyration(cdsA->cds[i], cdsA->w); Durbin_Watson(cdsA); } printf(" Calculating likelihood statistics ... \n"); fflush(NULL); smallestRMSD = DBL_MAX; for (i = 0; i < cnum; ++i) { if (smallestRMSD > cdsA->cds[i]->wRMSD_from_mean) { smallestRMSD = cdsA->cds[i]->wRMSD_from_mean; cdsA->stats->median = i; } } // CopyStats(incdsA, cdsA); free(evals); MatDestroy(&rotmat); MatDestroy(&lastmat); // CdsArrayDestroy(&cdsA); } void CalcPreStats(CdsArray *cdsA) { CalcStats(cdsA); cdsA->stats->starting_stddev = cdsA->stats->stddev; cdsA->stats->starting_paRMSD = cdsA->stats->ave_paRMSD; cdsA->stats->starting_pawRMSD = cdsA->stats->ave_pawRMSD; cdsA->stats->starting_ave_wRMSD_from_mean = cdsA->stats->ave_pawRMSD * sqrt((double)(cdsA->cnum - 1) / (double)(2 * cdsA->cnum)); cdsA->stats->starting_mlRMSD = cdsA->stats->mlRMSD; cdsA->stats->starting_logL = cdsA->stats->logL; } theseus_src/pdbStats.h000644 000765 000765 00000006510 12153671503 016457 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PDBSTATS_SEEN #define PDBSTATS_SEEN #include "pdbMalloc.h" void CalcStats(CdsArray *cdsA); void CalcPreStats(CdsArray *cdsA); void CopyStats(CdsArray *cdsA1, CdsArray *cdsA2); void CalcDf(CdsArray *cdsA); double VarianceCds(CdsArray *cdsA); double VarianceCdsOcc(CdsArray *cdsA); void WriteTransformations(CdsArray *cdsA, char *outfile_name); void WriteVariance(CdsArray *cdsA, char *outfile_name); void Bfacts2PrVars(CdsArray *cdsA, int coord); double CalcPRMSD(CdsArray *cdsA); double CalcMLRMSD(CdsArray *cdsA); double SqrCdsDist(const Cds *cds1, const int atom1, const Cds *cds2, const int atom2); double SqrCdsDistMahal(const Cds *cds1, const int atom1, const Cds *cds2, const int atom2, const double *weights); double SqrCdsDistMahal2(const Cds *cds1, const int atom1, const Cds *cds2, const int atom2, const double weight); double SqrPDBCdsDist(PDBCds *cds1, int atom1, PDBCds *cds2, int atom2); double CdsDist(Cds *cds1, int atom1, Cds *cds2, int atom2); double VecMag(const double *vec); double CoordMag(const Cds *cds, const int vec); double SqrCoordMag(const Cds *cds, const int vec); double CoordMult(const Cds *cds1, const Cds *cds2, const int vec); double RadiusGyration(Cds *cds, const double *weights); double TraceCds(const Cds *cds1, const Cds *cds2, const double *weights); void CalcResiduals(CdsArray *cdsA); void StudentizeResiduals(CdsArray *cdsA); void PrintResiduals(CdsArray *cdsA); void WriteResiduals(CdsArray *cdsA, char *outfile_name); double Durbin_Watson(CdsArray *cdsA); void ExpectationVector(CdsArray *cdsA); void MomentsCds(CdsArray *cdsA); void SkewnessCds(CdsArray *cdsA); void KurtosisCds(CdsArray *cdsA); double CoordxMatxCoord(const double *v1, const double *v2, const double **sigma); double CalcANOVAF(CdsArray *cdsA); double CalcHierarchLogL(CdsArray *cdsA); double CalcLogL(CdsArray *cdsA); double CalcMgLogL(CdsArray *cdsA); double CalcParamNum(CdsArray *cdsA); void CalcAIC(CdsArray *cdsA); void CalcBIC(CdsArray *cdsA); double TrCdsInnerProd(Cds *cds, const int len); double TrCdsInnerProdWt(Cds *cds, const int len, const double *w); double TrCdsInnerProd2(Cds *cds1, Cds *cds2, const int len); double TrCdsInnerProdWt2(Cds *cds1, Cds *cds2, const int len, const double *w); void UnbiasMean(CdsArray *scratchA); void CalcNormResiduals(CdsArray *cdsA); void CalcNormResidualsLS(CdsArray *cdsA); double FrobTerm(CdsArray *cdsA); #endif theseus_src/pdbStats_local.h000644 000765 000765 00000002433 12153671503 017631 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "DLTutils.h" #include "pdbIO.h" #include "pdbMalloc.h" #include "pdbUtils.h" #include "Embed.h" #include "CovMat.h" #include "MultiPose.h" #include "PCAstats.h" #include "Error.h" #include "distfit.h" #include "DLTmath.h" #include "pdbStats.h" extern int MultiPose(CdsArray *baseA); /* theseus.c */ theseus_src/pdbUtils.c000644 000765 000765 00000135460 12153671503 016463 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "CovMat.h" #include "DLTutils.h" #include "Error.h" #include "Embed.h" #include "DLTmath.h" #include "pdbIO.h" #include "Threads.h" #include "pdbUtils.h" void CdsCopyXYZ(Cds *cds1, const Cds *cds2) { memcpy(cds1->x, cds2->x, cds2->vlen * sizeof(double)); memcpy(cds1->y, cds2->y, cds2->vlen * sizeof(double)); memcpy(cds1->z, cds2->z, cds2->vlen * sizeof(double)); } void CdsCopy(Cds *cds1, const Cds *cds2) { strncpy(cds1->filename, cds2->filename, FILENAME_MAX-1); memcpy(cds1->resSeq, cds2->resSeq, cds2->vlen * sizeof(int)); memcpy(cds1->x, cds2->x, cds2->vlen * sizeof(double)); memcpy(cds1->y, cds2->y, cds2->vlen * sizeof(double)); memcpy(cds1->z, cds2->z, cds2->vlen * sizeof(double)); memcpy(cds1->o, cds2->o, cds2->vlen * sizeof(double)); } /* copy cds, omitting the given atom */ void CdsDelete(CdsArray *cdsA, const int omit) { int i, j; if(omit == cdsA->vlen - 1) { cdsA->vlen--; cdsA->avecds->vlen--; for (i = 0; i < cdsA->cnum; ++i) cdsA->cds[i]->vlen--; } else { cdsA->vlen--; cdsA->avecds->vlen--; for (i = 0; i < cdsA->cnum; ++i) cdsA->cds[i]->vlen--; memmove(&cdsA->avecds->resSeq[omit], &cdsA->avecds->resSeq[omit+1], (cdsA->vlen - omit) * sizeof(int)); memmove(&cdsA->avecds->x[omit], &cdsA->avecds->x[omit+1], (cdsA->vlen - omit) * sizeof(double)); memmove(&cdsA->avecds->y[omit], &cdsA->avecds->y[omit+1], (cdsA->vlen - omit) * sizeof(double)); memmove(&cdsA->avecds->z[omit], &cdsA->avecds->z[omit+1], (cdsA->vlen - omit) * sizeof(double)); for (j = 0; j < cdsA->cnum; ++j) { memmove(&cdsA->cds[j]->resSeq[omit], &cdsA->cds[j]->resSeq[omit+1], (cdsA->vlen - omit) * sizeof(int)); memmove(&cdsA->cds[j]->x[omit], &cdsA->cds[j]->x[omit+1], (cdsA->vlen - omit) * sizeof(double)); memmove(&cdsA->cds[j]->y[omit], &cdsA->cds[j]->y[omit+1], (cdsA->vlen - omit) * sizeof(double)); memmove(&cdsA->cds[j]->z[omit], &cdsA->cds[j]->z[omit+1], (cdsA->vlen - omit) * sizeof(double)); } } } void CdsArrayCopy(CdsArray *cdsA1, const CdsArray *cdsA2) { int i; cdsA1->vlen = cdsA2->vlen; cdsA1->cnum = cdsA2->cnum; cdsA1->pdbA = cdsA2->pdbA; for (i = 0; i < cdsA2->cnum; ++i) CdsCopyAll(cdsA1->cds[i], cdsA2->cds[i]); CdsCopyAll(cdsA1->avecds, cdsA2->avecds); AlgorithmCopy(cdsA1->algo, cdsA2->algo); StatisticsCopy(cdsA1->stats, cdsA2->stats); memcpy(cdsA1->var, cdsA2->var, cdsA2->vlen * sizeof(double)); memcpy(cdsA1->w, cdsA2->w, cdsA2->vlen * sizeof(double)); } void AlgorithmCopy(Algorithm *algo1, const Algorithm *algo2) { memcpy(algo1, algo2, sizeof(Algorithm)); algo1->argv = NULL; /* DLT debug -- these should be copied */ algo1->infiles = NULL; /* DLT debug -- these should be copied */ if (algo2->selection != NULL) { algo1->selection = (char *) malloc((strlen(algo2->selection) + 1) * sizeof(char)); strcpy(algo1->selection, algo2->selection); } if (algo2->atomslxn != NULL) { algo1->atomslxn = (char *) malloc((strlen(algo2->atomslxn) + 1) * sizeof(char)); strcpy(algo1->atomslxn, algo2->atomslxn); } } void StatisticsCopy(Statistics *stats1, const Statistics *stats2) { memcpy(stats1, stats2, sizeof(Statistics)); } void CdsCopyAll(Cds *cds1, const Cds *cds2) { int i; cds1->vlen = cds2->vlen; cds1->aalen = cds2->aalen; cds1->model = cds2->model; strncpy(cds1->filename, cds2->filename, FILENAME_MAX - 1); memcpy(cds1->resName_space, cds2->resName_space, cds2->vlen * 4 * sizeof(char)); memcpy(cds1->chainID, cds2->chainID, cds2->vlen * sizeof(char)); memcpy(cds1->resSeq, cds2->resSeq, cds2->vlen * sizeof(int)); memcpy(cds1->x, cds2->x, cds2->vlen * sizeof(double)); memcpy(cds1->y, cds2->y, cds2->vlen * sizeof(double)); memcpy(cds1->z, cds2->z, cds2->vlen * sizeof(double)); memcpy(cds1->o, cds2->o, cds2->vlen * sizeof(double)); memcpy(cds1->b, cds2->b, cds2->vlen * sizeof(double)); memcpy(cds1->residual_x, cds2->residual_x, cds2->vlen * sizeof(double)); memcpy(cds1->residual_y, cds2->residual_y, cds2->vlen * sizeof(double)); memcpy(cds1->residual_z, cds2->residual_z, cds2->vlen * sizeof(double)); MatCpySym(cds1->matrix, (const double **) cds2->matrix, 3); memcpy(cds1->center, cds2->center, 3 * sizeof(double)); memcpy(cds1->last_center, cds2->last_center, 3 * sizeof(double)); memcpy(cds1->translation, cds2->translation, 3 * sizeof(double)); cds1->RMSD_from_mean = cds2->RMSD_from_mean; cds1->wRMSD_from_mean = cds2->wRMSD_from_mean; for (i = 0; i < 2; ++i) cds1->evals[i] = cds2->evals[i]; } void PDBCdsCopyAll(PDBCds *cds1, const PDBCds *cds2) { cds1->vlen = cds2->vlen; cds1->model = cds2->model; strncpy(cds1->filename, cds2->filename, FILENAME_MAX-1); memcpy(cds1->record_space, cds2->record_space, cds2->vlen * 8 * sizeof(char)); memcpy(cds1->name_space, cds2->name_space, cds2->vlen * 4 * sizeof(char)); memcpy(cds1->resName_space, cds2->resName_space, cds2->vlen * 4 * sizeof(char)); memcpy(cds1->segID_space, cds2->segID_space, cds2->vlen * 8 * sizeof(char)); memcpy(cds1->element_space, cds2->element_space, cds2->vlen * 4 * sizeof(char)); memcpy(cds1->charge_space, cds2->charge_space, cds2->vlen * 4 * sizeof(char)); memcpy(cds1->serial, cds2->serial, cds2->vlen * sizeof(int)); memcpy(cds1->Hnum, cds2->Hnum, cds2->vlen * sizeof(char)); memcpy(cds1->altLoc, cds2->altLoc, cds2->vlen * sizeof(char)); memcpy(cds1->xchainID, cds2->xchainID, cds2->vlen * sizeof(char)); memcpy(cds1->chainID, cds2->chainID, cds2->vlen * sizeof(char)); memcpy(cds1->resSeq, cds2->resSeq, cds2->vlen * sizeof(int)); memcpy(cds1->iCode, cds2->iCode, cds2->vlen * sizeof(char)); memcpy(cds1->x, cds2->x, cds2->vlen * sizeof(double)); memcpy(cds1->y, cds2->y, cds2->vlen * sizeof(double)); memcpy(cds1->z, cds2->z, cds2->vlen * sizeof(double)); memcpy(cds1->occupancy, cds2->occupancy, cds2->vlen * sizeof(double)); memcpy(cds1->tempFactor, cds2->tempFactor, cds2->vlen * sizeof(double)); MatCpySym(cds1->matrix, (const double **) cds2->matrix, 3); memcpy(cds1->translation, cds2->translation, 3 * sizeof(double)); } void CdsAdd(Cds *cds1, const Cds *cds2) { int i; cds1->vlen = cds2->vlen; for (i = 0; i < cds2->vlen; ++i) { cds1->x[i] += cds2->x[i]; cds1->y[i] += cds2->y[i]; cds1->z[i] += cds2->z[i]; } cds1->RMSD_from_mean += cds2->RMSD_from_mean; cds1->wRMSD_from_mean += cds2->wRMSD_from_mean; } void RotMatAddIp(double **mat1, const double **mat2) { int i, j; for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) mat1[i][j] += mat2[i][j]; } void FillSegIDWithResSeq(PDBCds *cds_to, const Cds *cds_from) { int i, rn; char resnum[5] ; for (i = 0; i < cds_to->vlen; ++i) { rn = cds_from->resSeq[i]; if (rn != 0) { sprintf(resnum, "%04d", rn); strncpy(cds_to->segID[i], resnum, 4); } } } /* copies the info for a Cds struct to a PDBCds struct, for the most part */ void CopyCds2PDB(PDBCds *pdbcds, const Cds *cds) { int i; pdbcds->vlen = cds->vlen; pdbcds->model = cds->model; strncpy(pdbcds->filename, cds->filename, FILENAME_MAX-1); MatCpySym(pdbcds->matrix, (const double **) cds->matrix, 3); for (i = 0; i < 3; ++i) pdbcds->translation[i] = cds->translation[i]; for (i = 0; i < cds->vlen; ++i) { strcpy(pdbcds->record[i], "ATOM"); pdbcds->serial[i] = i+1; pdbcds->Hnum[i] = ' '; if (strncmp(cds->resName[i], "ADE", 3) == 0 || strncmp(cds->resName[i], "CYT", 3) == 0 || strncmp(cds->resName[i], "GUA", 3) == 0 || strncmp(cds->resName[i], "THY", 3) == 0 || strncmp(cds->resName[i], "URA", 3) == 0 || strncmp(cds->resName[i], " A", 3) == 0 || strncmp(cds->resName[i], " C", 3) == 0 || strncmp(cds->resName[i], " G", 3) == 0 || strncmp(cds->resName[i], " T", 3) == 0 || strncmp(cds->resName[i], " DA", 3) == 0 || /* remediated PDB residue names */ strncmp(cds->resName[i], " DC", 3) == 0 || /* remediated PDB residue names */ strncmp(cds->resName[i], " DG", 3) == 0 || /* remediated PDB residue names */ strncmp(cds->resName[i], " DT", 3) == 0 || /* remediated PDB residue names */ strncmp(cds->resName[i], " DI", 3) == 0 || /* remediated PDB residue names */ strncmp(cds->resName[i], " DU", 3) == 0 || /* remediated PDB residue names */ strncmp(cds->resName[i], " U", 3) == 0) strcpy(pdbcds->name[i], "P "); else strcpy(pdbcds->name[i], "CA "); pdbcds->altLoc[i] = ' '; strncpy(pdbcds->resName[i], cds->resName[i], 3); pdbcds->xchainID[i] = ' '; pdbcds->chainID[i] = cds->chainID[i]; pdbcds->resSeq[i] = cds->resSeq[i]; pdbcds->iCode[i] = ' '; pdbcds->x[i] = cds->x[i]; pdbcds->y[i] = cds->y[i]; pdbcds->z[i] = cds->z[i]; pdbcds->occupancy[i] = cds->o[i]; pdbcds->tempFactor[i] = cds->b[i]; strncpy(pdbcds->segID[i], " ", 4); strncpy(pdbcds->element[i], " ", 2); strncpy(pdbcds->charge[i], " ", 2); } } int NMRCheckPDBCdsArray(PDBCdsArray *pdbA) { int i; int vlen = pdbA->cds[0]->vlen; for(i = 1; i < pdbA->cnum; ++i) { if (pdbA->cds[i]->vlen != vlen) { fprintf(stderr, "\n WARNING20: PDB coordinates %d and %d are of unequal length [%d vs %d]. \n\n", 0, i, vlen, pdbA->cds[i]->vlen); //PrintTheseusTag(); //exit(EXIT_FAILURE); } } return(vlen); } int NMRCheckCdsArray(CdsArray *pdbA) { int i; int vlen = pdbA->cds[0]->vlen; for(i = 1; i < pdbA->cnum; ++i) { if (pdbA->cds[i]->vlen != vlen) { fprintf(stderr, "\n WARNING20: PDB coordinates %d and %d are of unequal length [%d vs %d]. \n\n", 0, i, vlen, pdbA->cds[i]->vlen); //PrintTheseusTag(); //exit(EXIT_FAILURE); } } return(vlen); } /* matrix and translation need to be in PDBCds structure */ void TransformPDBCdsIp(PDBCds *pdbcds) { int i; double xt, yt, zt; double *x = pdbcds->x, *y = pdbcds->y, *z = pdbcds->z; const double transx = pdbcds->translation[0]; const double transy = pdbcds->translation[1]; const double transz = pdbcds->translation[2]; const double **rmat = (const double **) pdbcds->matrix; const double rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; for (i = 0; i < pdbcds->vlen; ++i) { /* MatPrint(pdbcds->matrix, 3); */ /* fprintf(stderr, */ /* " translation = %8.3f %8.3f %8.3f \n", */ /* pdbcds->translation[0], */ /* pdbcds->translation[1], */ /* pdbcds->translation[2]); */ /* fprintf(stderr, */ /* " before: x = %8.3f y = %8.3f z = %8.3f \n", */ /* pdbcds->x[i], pdbcds->y[i], pdbcds->z[i]); */ xt = x[i] - transx; yt = y[i] - transy; zt = z[i] - transz; x[i] = (xt * rmat00) + (yt * rmat10) + (zt * rmat20); y[i] = (xt * rmat01) + (yt * rmat11) + (zt * rmat21); z[i] = (xt * rmat02) + (yt * rmat12) + (zt * rmat22); /* fprintf(stderr, */ /* " after rotation: x = %8.3f y = %8.3f z = %8.3f \n", */ /* pdbcds->x[i], pdbcds->y[i], pdbcds->z[i]); */ /* exit(0); */ } } void RotateCdsOp(const Cds *cds1, const double **rmat, Cds *cds2) { int i; double xt, yt, zt; double *x1 = cds1->x, *y1 = cds1->y, *z1 = cds1->z, *x2 = cds2->x, *y2 = cds2->y, *z2 = cds2->z; const double rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; for (i = 0; i < cds1->vlen; ++i) { xt = x1[i]; yt = y1[i]; zt = z1[i]; x2[i] = xt * rmat00 + yt * rmat10 + zt * rmat20; y2[i] = xt * rmat01 + yt * rmat11 + zt * rmat21; z2[i] = xt * rmat02 + yt * rmat12 + zt * rmat22; } } void RotateCdsIp(Cds *cds, const double **rmat) { int i; double xt, yt, zt; double *x = cds->x, *y = cds->y, *z = cds->z; const double rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; for (i = 0; i < cds->vlen; ++i) { xt = x[i]; yt = y[i]; zt = z[i]; x[i] = (xt * rmat00) + (yt * rmat10) + (zt * rmat20); y[i] = (xt * rmat01) + (yt * rmat11) + (zt * rmat21); z[i] = (xt * rmat02) + (yt * rmat12) + (zt * rmat22); } } void RotateCdsArrayIp(CdsArray *cdsA, const double **rmat) { int i; for (i = 0; i < cdsA->cnum; ++i) RotateCdsIp(cdsA->cds[i], rmat); RotateCdsIp(cdsA->avecds, rmat); } void TransformCdsIp(Cds *cds) { const double **rmat = (const double **) cds->matrix; const double transx = cds->center[0]; const double transy = cds->center[1]; const double transz = cds->center[2]; int i; double xt, yt, zt; double *x = cds->x, *y = cds->y, *z = cds->z; const double rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; for (i = 0; i < cds->vlen; ++i) { xt = x[i] + transx; yt = y[i] + transy; zt = z[i] + transz; x[i] = (xt * rmat00) + (yt * rmat10) + (zt * rmat20); y[i] = (xt * rmat01) + (yt * rmat11) + (zt * rmat21); z[i] = (xt * rmat02) + (yt * rmat12) + (zt * rmat22); } } void ScaleCds(Cds *cds, const double scale) { int i; double *x = cds->x, *y = cds->y, *z = cds->z; for (i = 0; i < cds->vlen; ++i) { x[i] *= scale; y[i] *= scale; z[i] *= scale; } } double NormalizeWeightsOcc(double *w, double *o, int vlen) { int i; double weightsum; double normalize; weightsum = 0.0; for (i = 0; i < vlen; ++i) weightsum += o[i] * w[i]; normalize = vlen / weightsum; for (i = 0; i < vlen; ++i) w[i] *= normalize; return(normalize); } double NormalizeWeights(double *w, int vlen) { int i; double weightsum; double normalize; /* normalize by trace of weight matrix */ weightsum = 0.0; for (i = 0; i < vlen; ++i) weightsum += w[i]; /* printf("\nweightsum: %f ", weightsum); */ normalize = vlen / weightsum; /* printf("normalize: %f", normalize); */ for (i = 0; i < vlen; ++i) w[i] *= normalize; return(normalize); /* normalize by determinant of weight matrix */ /* weightsum = 1.0; */ /* for (i = 0; i < cds->vlen; ++i) */ /* weightsum *= w[i]; */ /* */ /* normalize = pow(weightsum, -1.0 / cds->vlen); */ /* */ /* for (i = 0; i < cds->vlen; ++i) */ /* w[i] *= normalize; */ /* normalize by trace of covariance matrix */ /* weightsum = 0.0; */ /* for (i = 0; i < cds->vlen; ++i) */ /* weightsum += vars[i]; */ /* */ /* normalize = cds->vlen / weightsum; */ /* */ /* for (i = 0; i < cds->vlen; ++i) */ /* w[i] *= normalize; */ /* normalize by determinant of covariance matrix */ /* weightsum = 1.0; */ /* for (i = 0; i < cds->vlen; ++i) */ /* weightsum *= vars[i]; */ /* */ /* normalize = pow(weightsum, 1.0 / cds->vlen); */ /* */ /* for (i = 0; i < cds->vlen; ++i) */ /* w[i] *= normalize; */ } void CenMass(Cds *cds) { int i; const int vlen = cds->vlen; double xsum, ysum, zsum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; xsum = ysum = zsum = 0.0; for (i = 0; i < vlen; ++i) { xsum += x[i]; ysum += y[i]; zsum += z[i]; } cds->center[0] = xsum / vlen; cds->center[1] = ysum / vlen; cds->center[2] = zsum / vlen; } void CenMassWtOp(Cds *cds, const CdsArray *weights) { int i; double tempx, tempy, tempz; const double *wts = (const double *) weights->w; double wti, wtsum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; tempx = tempy = tempz = wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) { wti = wts[i]; wtsum += wti; tempx += (wti * x[i]); tempy += (wti * y[i]); tempz += (wti * z[i]); } cds->center[0] = tempx / wtsum; cds->center[1] = tempy / wtsum; cds->center[2] = tempz / wtsum; /* printf("\n********** %f %f %f", cds->center[0], cds->center[1], cds->center[2]); */ /* fflush(NULL); */ } void CenMassWtIp(Cds *cds, const double *wts) { int i; double tempx, tempy, tempz; double wti, wtsum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; tempx = tempy = tempz = wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) { wti = wts[i]; // printf("wt[%3d] = %8.3f\n", i, wti); wtsum += wti; tempx += (wti * x[i]); tempy += (wti * y[i]); tempz += (wti * z[i]); } cds->center[0] = tempx / wtsum; cds->center[1] = tempy / wtsum; cds->center[2] = tempz / wtsum; /* printf("wtsum = %8.3f\n", wtsum); */ /* printf("wtocc = %8.3f\n", wtocc); */ /* fflush(NULL); */ /* printf("\nDT: % 8.3f % 8.3f % 8.3f\n", */ /* cds->center[0], cds->center[1], cds->center[2]); */ /* fflush(NULL); */ } void CenMassCovOp(Cds *cds, const CdsArray *weights) { double tempx, tempy, tempz; int i, j; double *covx = cds->covx, *covy = cds->covy, *covz = cds->covz; double wtsum; /* #include "internmat.h" */ /* for (i = 0; i < cds->vlen; ++i) */ /* for (j = 0; j < cds->vlen; ++j) */ /* weights->CovMat[i][j] = internmat[i][j]; */ /* */ /* CovInvWeightLAPACK((CdsArray *) weights); */ /* NormalizeCovMat(weights->WtMat, cds->vlen); */ wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) for (j = 0; j < cds->vlen; ++j) wtsum += weights->WtMat[i][j]; tempx = tempy = tempz = 0.0; for (i = 0; i < cds->vlen; ++i) { tempx += covx[i]; tempy += covy[i]; tempz += covz[i]; } cds->center[0] = tempx / wtsum; cds->center[1] = tempy / wtsum; cds->center[2] = tempz / wtsum; /* printf("\n% f % f % f", */ /* cds->center[0], cds->center[1], cds->center[2]); */ /* fflush(NULL); */ } void CenMassCov(Cds *cds, const double **wtmat) { double tempx, tempy, tempz; int i, j; double *covx = cds->covx, *covy = cds->covy, *covz = cds->covz; double wtsum; CalcCovCds(cds, wtmat); wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) for (j = 0; j < cds->vlen; ++j) wtsum += wtmat[i][j]; tempx = tempy = tempz = 0.0; for (i = 0; i < cds->vlen; ++i) { tempx += covx[i]; tempy += covy[i]; tempz += covz[i]; } cds->center[0] = tempx / wtsum; cds->center[1] = tempy / wtsum; cds->center[2] = tempz / wtsum; } /*void*/ /*CenMassCovOcc(Cds *cds, const double **wtmat)*/ /*{*/ /* double tempx, tempy, tempz;*/ /* int i, j;*/ /* const double *occ = (const double *) cds->o;*/ /* double *covx = cds->covx,*/ /* *covy = cds->covy,*/ /* *covz = cds->covz;*/ /* double wtsum;*/ /**/ /* wtsum = 0.0;*/ /* for (i = 0; i < cds->vlen; ++i)*/ /* for (j = 0; j < cds->vlen; ++j)*/ /* wtsum += occ[i] * occ[j] * wtmat[i][j];*/ /**/ /* tempx = tempy = tempz = 0.0;*/ /* for (i = 0; i < cds->vlen; ++i)*/ /* {*/ /* tempx += occ[i] * covx[i];*/ /* tempy += occ[i] * covy[i];*/ /* tempz += occ[i] * covz[i];*/ /* }*/ /**/ /* cds->center[0] = tempx / wtsum;*/ /* cds->center[1] = tempy / wtsum;*/ /* cds->center[2] = tempz / wtsum;*/ /*}*/ /**/ /**/ /*void*/ /*CenMassWtOpOcc(Cds *cds, const CdsArray *weights)*/ /*{*/ /* int i;*/ /* double tempx, tempy, tempz;*/ /* const double *wts = (const double *) weights->w;*/ /* const double *occ = (const double *) cds->o;*/ /* double wti, wtsum;*/ /* const double *x = (const double *) cds->x,*/ /* *y = (const double *) cds->y,*/ /* *z = (const double *) cds->z;*/ /**/ /* tempx = tempy = tempz = wtsum = 0.0;*/ /* for (i = 0; i < cds->vlen; ++i)*/ /* {*/ /* wti = wts[i] * occ[i];*/ /* wtsum += wti;*/ /* tempx += (wti * x[i]);*/ /* tempy += (wti * y[i]);*/ /* tempz += (wti * z[i]);*/ /* }*/ /**/ /* cds->center[0] = tempx / wtsum;*/ /* cds->center[1] = tempy / wtsum;*/ /* cds->center[2] = tempz / wtsum;*/ /*}*/ /**/ /**/ /*void*/ /*CenMassOcc(Cds *cds)*/ /*{*/ /* int i;*/ /* double tempx, tempy, tempz, occi, occsum;*/ /* const double *occ = (const double *) cds->o;*/ /* const double *x = (const double *) cds->x,*/ /* *y = (const double *) cds->y,*/ /* *z = (const double *) cds->z;*/ /**/ /* tempx = tempy = tempz = occsum = 0.0;*/ /* for (i = 0; i < cds->vlen; ++i)*/ /* {*/ /* occi = occ[i];*/ /* occsum += occi;*/ /* tempx += (occi * x[i]);*/ /* tempy += (occi * y[i]);*/ /* tempz += (occi * z[i]);*/ /* }*/ /**/ /* cds->center[0] = tempx / occsum;*/ /* cds->center[1] = tempy / occsum;*/ /* cds->center[2] = tempz / occsum;*/ /*}*/ void CenMassOccVec(Cds *cds, double *cenmass) { int i; double tempx, tempy, tempz, occi, occsum; const double *occ = (const double *) cds->o; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; tempx = tempy = tempz = occsum = 0.0; for (i = 0; i < cds->vlen; ++i) { occi = occ[i]; occsum += occi; tempx += (occi * x[i]); tempy += (occi * y[i]); tempz += (occi * z[i]); } cenmass[0] = tempx / occsum; cenmass[1] = tempy / occsum; cenmass[2] = tempz / occsum; } void CenMassWtIpOcc(Cds *cds, const double *wts) { int i; double tempx, tempy, tempz; const double *occ = (const double *) cds->o; double wti, wtsum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; tempx = tempy = tempz = wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) { wti = wts[i] * occ[i]; wtsum += wti; tempx += (wti * x[i]); tempy += (wti * y[i]); tempz += (wti * z[i]); } cds->center[0] = tempx / wtsum; cds->center[1] = tempy / wtsum; cds->center[2] = tempz / wtsum; // printf("wtsum = %8.3f\n", wtsum); // fflush(); /* printf("\n% 8.3f % 8.3f % 8.3f", */ /* cds->center[0], cds->center[1], cds->center[2]); */ /* fflush(NULL); */ } /* cdsi->x[j] = avex[j]*rmat00 + avey[j]*rmat01 + avez[j]*rmat02; */ /* cdsi->y[j] = avex[j]*rmat10 + avey[j]*rmat11 + avez[j]*rmat12; */ /* cdsi->z[j] = avex[j]*rmat20 + avey[j]*rmat21 + avez[j]*rmat22; */ void CenMassWtIpEM(Cds *cds, const Cds *avecds, const double *wts) { int i; double tempx, tempy, tempz; const double *occ = (const double *) cds->o; double wti, wtsum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double rmat00, rmat01, rmat02, rmat10, rmat11, rmat12, rmat20, rmat21, rmat22; double **rmat = cds->matrix; double *avex = avecds->x, *avey = avecds->y, *avez = avecds->z; rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; tempx = tempy = tempz = wtsum = 0.0; for (i = 0; i < cds->vlen; ++i) { wti = wts[i]; // printf("wt[%3d] = %8.3f\n", i, wti); if (occ[i] == 1.0) { //wtsum += 1.0; wtsum += wti; tempx += (wti * x[i]); tempy += (wti * y[i]); tempz += (wti * z[i]); } else if (occ[i] == 0.0) { tempx += (wti * (avex[i]*rmat00 + avey[i]*rmat01 + avez[i]*rmat02)); tempy += (wti * (avex[i]*rmat10 + avey[i]*rmat11 + avez[i]*rmat12)); tempz += (wti * (avex[i]*rmat20 + avey[i]*rmat21 + avez[i]*rmat22)); /* tempx += (wti * (avex[i]*rmat00 + avey[i]*rmat10 + avez[i]*rmat20)); */ /* tempy += (wti * (avex[i]*rmat01 + avey[i]*rmat11 + avez[i]*rmat21)); */ /* tempz += (wti * (avex[i]*rmat02 + avey[i]*rmat12 + avez[i]*rmat22)); */ } } cds->center[0] = tempx / wtsum; cds->center[1] = tempy / wtsum; cds->center[2] = tempz / wtsum; /* printf("wtsum = %8.3f\n", wtsum); */ /* fflush(NULL); */ /* printf("\nEM: % 8.3f % 8.3f % 8.3f", */ /* cds->center[0], cds->center[1], cds->center[2]); */ /* fflush(NULL); */ } /*void*/ /*CenMassCovOpOcc(Cds *cds, const CdsArray *weights)*/ /*{*/ /* double tempx, tempy, tempz;*/ /* int i, j;*/ /* const double *occ = (const double *) cds->o;*/ /* double *covx = cds->covx,*/ /* *covy = cds->covy,*/ /* *covz = cds->covz;*/ /* double wtsum;*/ /**/ /* wtsum = 0.0;*/ /* for (i = 0; i < cds->vlen; ++i)*/ /* for (j = 0; j < cds->vlen; ++j)*/ /* wtsum += occ[i] * occ[j] * weights->WtMat[i][j];*/ /**/ /* tempx = tempy = tempz = 0.0;*/ /* for (i = 0; i < cds->vlen; ++i)*/ /* {*/ /* tempx += occ[i] * covx[i];*/ /* tempy += occ[i] * covy[i];*/ /* tempz += occ[i] * covz[i];*/ /* }*/ /**/ /* cds->center[0] = tempx / wtsum;*/ /* cds->center[1] = tempy / wtsum;*/ /* cds->center[2] = tempz / wtsum;*/ /*}*/ void ApplyCenter(Cds *cds, const double cenx, const double ceny, const double cenz) { int i; double *x = cds->x, *y = cds->y, *z = cds->z; for (i = 0; i < cds->vlen; ++i) { x[i] -= cenx; y[i] -= ceny; z[i] -= cenz; } } void ApplyCenterIp(Cds *cds) { int i; double *x = cds->x, *y = cds->y, *z = cds->z; const double cenx = cds->center[0], ceny = cds->center[1], cenz = cds->center[2]; for (i = 0; i < cds->vlen; ++i) { x[i] -= cenx; y[i] -= ceny; z[i] -= cenz; } } void ApplyNegCenterIp(Cds *cds) { int i; double *x = cds->x, *y = cds->y, *z = cds->z; const double cenx = cds->center[0], ceny = cds->center[1], cenz = cds->center[2]; for (i = 0; i < cds->vlen; ++i) { x[i] += cenx; y[i] += ceny; z[i] += cenz; } } /* apply the center from 'cds_base' to 'cds' */ void ApplyCenterOp(Cds *cds1, const Cds *cds2) { int i; double *x1 = cds1->x, *y1 = cds1->y, *z1 = cds1->z; const double *x2 = cds2->x, *y2 = cds2->y, *z2 = cds2->z; const double cenx = cds2->center[0], ceny = cds2->center[1], cenz = cds2->center[2]; for (i = 0; i < cds1->vlen; ++i) { x1[i] = x2[i] - cenx; y1[i] = y2[i] - ceny; z1[i] = z2[i] - cenz; } } void TransCdsIp(Cds *cds, const double *trans) { int i; double *x = cds->x, *y = cds->y, *z = cds->z; const double transx = trans[0], transy = trans[1], transz = trans[2]; for (i = 0; i < cds->vlen; ++i) { x[i] += transx; y[i] += transy; z[i] += transz; } } void NegTransCdsIp(Cds *cds, const double *trans) { int i; double *x = cds->x, *y = cds->y, *z = cds->z; const double transx = trans[0], transy = trans[1], transz = trans[2]; for (i = 0; i < cds->vlen; ++i) { x[i] -= transx; y[i] -= transy; z[i] -= transz; } } /* Copy average cds to atoms with 0 occupancy, part of the EM algorithm's E-step for estimating missing data */ void EM_MissingCds(CdsArray *cdsA) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsi; for (i = 0; i < cdsA->cnum; ++i) { cdsi = (Cds *) cds[i]; for (j = 0; j < cdsA->vlen; ++j) { if (cdsi->o[j] == 0.0) { cdsi->x[j] = avex[j]; cdsi->y[j] = avey[j]; cdsi->z[j] = avez[j]; } } } } void EM_MissingCdsOp(CdsArray *baseA, CdsArray *scratchA) { int i, j; double **rmat = NULL; double *avex = scratchA->avecds->x, *avey = scratchA->avecds->y, *avez = scratchA->avecds->z; const Cds **cds = (const Cds **) baseA->cds; Cds *cdsi; double rmat00, rmat01, rmat02, rmat10, rmat11, rmat12, rmat20, rmat21, rmat22; for (i = 0; i < baseA->cnum; ++i) { cdsi = (Cds *) cds[i]; rmat = scratchA->cds[i]->matrix; rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; for (j = 0; j < baseA->vlen; ++j) { if (cdsi->o[j] == 0.0) { cdsi->x[j] = avex[j]*rmat00 + avey[j]*rmat01 + avez[j]*rmat02; cdsi->y[j] = avex[j]*rmat10 + avey[j]*rmat11 + avez[j]*rmat12; cdsi->z[j] = avex[j]*rmat20 + avey[j]*rmat21 + avez[j]*rmat22; cdsi->x[j] -= scratchA->cds[i]->translation[0]; cdsi->y[j] -= scratchA->cds[i]->translation[1]; cdsi->z[j] -= scratchA->cds[i]->translation[2]; } } } } void AveCdsNovec(CdsArray *cdsA) { int i, j; double xtmp, ytmp, ztmp, /* otmp, */btmp; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z, *aveo = cdsA->avecds->o, *aveb = cdsA->avecds->b; const int cnum = cdsA->cnum; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; double invcnum = 1.0 / (double) cnum; for (i = 0; i < cdsA->vlen; ++i) { xtmp = ytmp = ztmp = /* otmp = */ btmp = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; xtmp += cdsj->x[i]; ytmp += cdsj->y[i]; ztmp += cdsj->z[i]; /* otmp += cdsj->o[i]; */ btmp += cdsj->b[i]; } avex[i] = xtmp * invcnum; avey[i] = ytmp * invcnum; avez[i] = ztmp * invcnum; aveo[i] = 1.0; aveb[i] = btmp * invcnum; } } /* Calculate the ML estimate of a hierarchical mean, where the atoms are normally distributed with hyper-mean zero */ /* See also below, which is probably more valid (only the weighted mean has zero centroid) */ /* 2009-06-11 */ double HierAveCds2(CdsArray *cdsA) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z, *aveo = cdsA->avecds->o, *aveb = cdsA->avecds->b; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; double invcnum, psi; psi = 0.0; for (i = 0; i < vlen; ++i) psi += (avex[i]*avex[i] + avey[i]*avey[i] + avez[i]*avez[i]); psi /= (3.0 * vlen); memset(avex, 0, vlen * sizeof(double)); memset(avey, 0, vlen * sizeof(double)); memset(avez, 0, vlen * sizeof(double)); memset(aveb, 0, vlen * sizeof(double)); for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { avex[i] += cdsj->x[i]; avey[i] += cdsj->y[i]; avez[i] += cdsj->z[i]; aveb[i] += cdsj->b[i]; } } for (i = 0; i < vlen; ++i) { invcnum = 1.0 / ((double) cnum + cdsA->var[i] / psi); //printf("\ninvcnum = %e %e", invcnum, 1.0/cnum); avex[i] *= invcnum; avey[i] *= invcnum; avez[i] *= invcnum; aveo[i] = 1.0; aveb[i] *= invcnum; } return(psi); } /* Calculate the ML estimate of a hierarchical mean, where the variance-weighted atoms are normally distributed with hyper-mean zero */ /* 2009-06-11 */ double HierAveCds(CdsArray *cdsA) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z, *aveo = cdsA->avecds->o, *aveb = cdsA->avecds->b; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; double invcnum, psi, norm; psi = norm = 0.0; for (i = 0; i < vlen; ++i) { norm += 1.0 / cdsA->var[i]; psi += (avex[i]*avex[i]/cdsA->var[i] + avey[i]*avey[i]/cdsA->var[i] + avez[i]*avez[i]/cdsA->var[i]); } psi /= (3.0 * norm); memset(avex, 0, vlen * sizeof(double)); memset(avey, 0, vlen * sizeof(double)); memset(avez, 0, vlen * sizeof(double)); memset(aveb, 0, vlen * sizeof(double)); for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { avex[i] += cdsj->x[i]; avey[i] += cdsj->y[i]; avez[i] += cdsj->z[i]; aveb[i] += cdsj->b[i]; } } for (i = 0; i < vlen; ++i) { invcnum = 1.0 / ((double) cnum + 1.0 / psi); //printf("\ninvcnum = %e %e", invcnum, 1.0/cnum); avex[i] *= invcnum; avey[i] *= invcnum; avez[i] *= invcnum; aveo[i] = 1.0; aveb[i] *= invcnum; } return(psi); } void AveCds(CdsArray *cdsA) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z, *aveo = cdsA->avecds->o, *aveb = cdsA->avecds->b; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; double invcnum = 1.0 / (double) cnum; memset(avex, 0, vlen * sizeof(double)); memset(avey, 0, vlen * sizeof(double)); memset(avez, 0, vlen * sizeof(double)); memset(aveb, 0, vlen * sizeof(double)); for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { avex[i] += cdsj->x[i]; avey[i] += cdsj->y[i]; avez[i] += cdsj->z[i]; aveb[i] += cdsj->b[i]; } } for (i = 0; i < vlen; ++i) { avex[i] *= invcnum; avey[i] *= invcnum; avez[i] *= invcnum; aveo[i] = 1.0; aveb[i] *= invcnum; } } void AveCdsTB(CdsArray *cdsA, int omit) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z, *aveo = cdsA->avecds->o, *aveb = cdsA->avecds->b; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; double invcnum = 1.0 / (double) (cnum-1); memset(avex, 0, vlen * sizeof(double)); memset(avey, 0, vlen * sizeof(double)); memset(avez, 0, vlen * sizeof(double)); memset(aveb, 0, vlen * sizeof(double)); for (j = 0; j < cnum; ++j) { if (j == omit) continue; cdsj = (Cds *) cds[j]; for (i = 0; i < vlen; ++i) { avex[i] += cdsj->x[i]; avey[i] += cdsj->y[i]; avez[i] += cdsj->z[i]; aveb[i] += cdsj->b[i]; } } for (i = 0; i < vlen; ++i) { avex[i] *= invcnum; avey[i] *= invcnum; avez[i] *= invcnum; aveo[i] = 1.0; aveb[i] *= invcnum; } } static void *AveCdsPth(void *avedata_ptr) { AveData *avedata = (AveData *) avedata_ptr; int i, j; double xtmp, ytmp, ztmp, /* otmp, */btmp; double *avex = avedata->cdsA->avecds->x, *avey = avedata->cdsA->avecds->y, *avez = avedata->cdsA->avecds->z, *aveo = avedata->cdsA->avecds->o, *aveb = avedata->cdsA->avecds->b; const int cnum = avedata->cnum; double invcnum = 1.0 / cnum; const Cds **cds = (const Cds **) avedata->cdsA->cds; Cds *cdsj; for (i = avedata->start; i < avedata->end; ++i) { xtmp = ytmp = ztmp = /* otmp = */ btmp = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; xtmp += cdsj->x[i]; ytmp += cdsj->y[i]; ztmp += cdsj->z[i]; /* otmp += cdsj->o[i]; */ btmp += cdsj->b[i]; } avex[i] = xtmp * invcnum; avey[i] = ytmp * invcnum; avez[i] = ztmp * invcnum; aveo[i] = 1.0; aveb[i] = btmp * invcnum; } pthread_exit((void *) 0); } void AveCds_pth(CdsArray *cdsA, AveData **avedata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum) { const int cnum = cdsA->cnum, vlen = cdsA->vlen; int i, rc = 0, incr; incr = vlen / thrdnum; for (i = 0; i < thrdnum - 1; ++i) { avedata[i]->cdsA = cdsA; avedata[i]->start = i * incr; avedata[i]->end = i*incr + incr; avedata[i]->vlen = vlen; avedata[i]->cnum = cnum; rc = pthread_create(&callThd[i], attr, AveCdsPth, (void *) avedata[i]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } avedata[thrdnum - 1]->cdsA = cdsA; avedata[thrdnum - 1]->start = (thrdnum - 1) * incr; avedata[thrdnum - 1]->end = vlen; avedata[thrdnum - 1]->vlen = vlen; avedata[thrdnum - 1]->cnum = cnum; rc = pthread_create(&callThd[thrdnum - 1], attr, AveCdsPth, (void *) avedata[thrdnum - 1]); if (rc) { printf("ERROR811: return code from pthread_create() %d is %d\n", i, rc); exit(EXIT_FAILURE); } for (i = 0; i < thrdnum; ++i) { rc = pthread_join(callThd[i], (void **) NULL); if (rc) { printf("ERROR812: return code from pthread_join() %d is %d\n", i, rc); exit(EXIT_FAILURE); } } return; } /* void */ /* AveCdsOcc(CdsArray *cdsA) */ /* { */ /* int i, j; */ /* double xtmp, ytmp, ztmp, btmp, occ; */ /* double *avex = cdsA->avecds->x, */ /* *avey = cdsA->avecds->y, */ /* *avez = cdsA->avecds->z, */ /* *aveo = cdsA->avecds->o, */ /* *aveb = cdsA->avecds->b; */ /* const Cds **cds = (const Cds **) cdsA->cds; */ /* Cds *cdsj; */ /* const double cnum = cdsA->cnum; */ /* double invdf, occsum; */ /* */ /* for (i = 0; i < cdsA->vlen; ++i) */ /* { */ /* xtmp = ytmp = ztmp = btmp = 0.0; */ /* occsum = 0.0; */ /* for (j = 0; j < cnum; ++j) */ /* { */ /* cdsj = (Cds *) cds[j]; */ /* occ = cdsj->o[i]; */ /* occsum += occ; */ /* xtmp += occ * cdsj->x[i]; */ /* ytmp += occ * cdsj->y[i]; */ /* ztmp += occ * cdsj->z[i]; */ /* btmp += occ * cdsj->b[i]; */ /* } */ /* */ /* //invdf = 1.0 / cdsA->df[i]; */ /* invdf = 1.0 / occsum; */ /* */ /* avex[i] = xtmp * invdf; */ /* avey[i] = ytmp * invdf; */ /* avez[i] = ztmp * invdf; */ /* aveo[i] = 1.0; */ /* aveb[i] = btmp * invdf; */ /* } */ /* } */ void AveCdsOcc(CdsArray *cdsA) { int i, j; double *avex = cdsA->avecds->x, *avey = cdsA->avecds->y, *avez = cdsA->avecds->z, *aveo = cdsA->avecds->o, *aveb = cdsA->avecds->b; const int cnum = cdsA->cnum, vlen = cdsA->vlen; const Cds **cds = (const Cds **) cdsA->cds; Cds *cdsj; double occ, occsum, invocc; memset(avex, 0, vlen * sizeof(double)); memset(avey, 0, vlen * sizeof(double)); memset(avez, 0, vlen * sizeof(double)); memset(aveb, 0, vlen * sizeof(double)); for (i = 0; i < vlen; ++i) { occsum = 0.0; for (j = 0; j < cnum; ++j) { cdsj = (Cds *) cds[j]; occ = cdsj->o[i]; occsum += occ; avex[i] += occ * cdsj->x[i]; avey[i] += occ * cdsj->y[i]; avez[i] += occ * cdsj->z[i]; aveb[i] += occ * cdsj->b[i]; } invocc = 1.0 / occsum; avex[i] *= invocc; avey[i] *= invocc; avez[i] *= invocc; aveo[i] = 1.0; aveb[i] *= invocc; } } void CalcCdsPrincAxes(Cds *cds, double **rotmat) { double *evals = (double *) malloc(3 * sizeof(double)); double det; int i, j; CdsInnerProd2(cds); //eigensym((const double **) cds->innerprod2, evals, rotmat, 3); //Mat3TransposeIp(rotmat); //printf("\nCalcCdsPrincAxes B:"); //Mat3Print(rotmat); //CdsInnerProd2(cds); jacobi3_cyc(cds->innerprod2, evals, rotmat, 1e-8); //Mat3Print(rotmat); //printf("\nCalcCdsPrincAxes A:"); det = Mat3Det((const double **) rotmat); if (det < 0) { //printf("\nNEGATIVE DETERMINANT\n"); for (i = 0; i < 3; ++i) { if (rotmat[i][i] < 0) { for (j = 0; j < 3; ++j) rotmat[i][j] *= -1.0; break; } } //Mat3Print(rotmat); } /* Mat3Print(rotmat); */ /* printf("\n evals %f %f %f det = %f %f", */ /* evals[0], evals[1], evals[2], det, Mat3Det((const double **)rotmat)); */ free(evals); } void SumCdsTB(CdsArray *cdsA, const int exclude) { int i, j; double xtmp, ytmp, ztmp, otmp, btmp; const Cds **cds = (const Cds **) cdsA->cds; for (i = 0; i < cdsA->vlen; ++i) { xtmp = ytmp = ztmp = otmp = btmp = 0.0; for (j = 0; j < exclude; ++j) { xtmp += cds[j]->x[i]; ytmp += cds[j]->y[i]; ztmp += cds[j]->z[i]; otmp += cds[j]->o[i]; btmp += cds[j]->b[i]; } for (j = exclude + 1; j < cdsA->cnum; ++j) { xtmp += cds[j]->x[i]; ytmp += cds[j]->y[i]; ztmp += cds[j]->z[i]; otmp += cds[j]->o[i]; btmp += cds[j]->b[i]; } } } /* multiplies first quaternion by second, puts result in second */ /* when concatenating quats, you multiply the second rotation by the first, in that noncommunative order */ double *ConcatQuatsIp(const double *quat1, double *quat2) { double ww, xx, yy, zz, wx, xw, yz, zy, wy, xz, yw, zx, wz, xy, yx, zw; ww = quat1[0] * quat2[0]; xx = quat1[1] * quat2[1]; yy = quat1[2] * quat2[2]; zz = quat1[3] * quat2[3]; wx = quat1[0] * quat2[1]; xw = quat1[1] * quat2[0]; yz = quat1[2] * quat2[3]; zy = quat1[3] * quat2[2]; wy = quat1[0] * quat2[2]; xz = quat1[1] * quat2[3]; yw = quat1[2] * quat2[0]; zx = quat1[3] * quat2[1]; wz = quat1[0] * quat2[3]; xy = quat1[1] * quat2[2]; yx = quat1[2] * quat2[1]; zw = quat1[3] * quat2[0]; quat2[0] = ww - xx - yy - zz; quat2[1] = wx + xw + yz - zy; quat2[2] = wy - xz - yw - zx; quat2[3] = wz + xy - yx + zw; return(quat2); } theseus_src/pdbUtils.h000644 000765 000765 00000006276 12153671503 016472 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PDBUTILS_SEEN #define PDBUTILS_SEEN #include #include "pdbMalloc.h" #include "Threads.h" void CdsCopyXYZ(Cds *cds1, const Cds *cds2); void CdsCopyAll(Cds *cds1, const Cds *cds2); void CdsDelete(CdsArray *cdsA, int omit); void CdsArrayCopy(CdsArray *cdsA1, const CdsArray *cdsA2); void AlgorithmCopy(Algorithm *algo1, const Algorithm *algo2); void StatisticsCopy(Statistics *stats1, const Statistics *stats2); void CdsCopy(Cds *cds1, const Cds *cds2); void PDBCdsCopyAll(PDBCds *cds1, const PDBCds *cds2); void CdsAdd(Cds *cds1, const Cds *cds2); void RotMatAddIp(double **mat1, const double **mat2); void CopyCds2PDB(PDBCds *pdbcds, const Cds *cds); int NMRCheckPDBCdsArray(PDBCdsArray *pdbA); void TransformPDBCdsIp(PDBCds *pdbcds); void RotateCdsIp(Cds *cds, const double **U); void RotateCdsArrayIp(CdsArray *cdsA, const double **rmat); void RotateCdsOp(const Cds *cds1, const double **U, Cds *cds2); void TransformCdsIp(Cds *cds); void ScaleCds(Cds *cds, const double scale); double NormalizeWeights(double *w, int vlen); double NormalizeWeightsOcc(double *w, double *o, int vlen); void UnityWeightsCdsArray(CdsArray *cdsA); void CenMass(Cds *cds); void CenMassWtOp(Cds *cds, const CdsArray *weights); void CenMassWtIp(Cds *cds, const double *weights); void CenMassCovOp(Cds *cds, const CdsArray *weights); void CenMassCov(Cds *cds, const double **wtmat); void CenMassWt(Cds *cds); void CenMassOccVec(Cds *cds, double *cenmass); void CenMassWtIpOcc(Cds *cds, const double *wts); void CenMassWtIpEM(Cds *cds, const Cds *avecds, const double *wts); void ApplyCenter(Cds *cds, const double cenx, const double ceny, const double cenz); void ApplyNegCenterIp(Cds *cds); void ApplyCenterIp(Cds *cds); void ApplyCenterOp(Cds *cds1, const Cds *cds2); void TransCdsIp(Cds *cds, const double *trans); void NegTransCdsIp(Cds *cds, const double *trans); void EM_MissingCds(CdsArray *cdsA); void AveCds_pth(CdsArray *cdsA, AveData **avedata, pthread_t *callThd, pthread_attr_t *attr, const int thrdnum); double HierAveCds(CdsArray *cdsA); void AveCds(CdsArray *cdsA); void AveCdsTB(CdsArray *cdsA, int omit); void AveCdsOcc(CdsArray *cdsA); void CalcCdsPrincAxes(Cds *cds, double **rotmat); void SumCdsTB(CdsArray *cdsA, const int exclude); double *ConcatQuatsIp(const double *quat1, double *quat2); #endif theseus_src/ProcGSLSVD.c000644 000765 000765 00000045733 12153671503 016526 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "pdbUtils.h" #include "pdbStats.h" #include "CovMat.h" #include "DLTmath.h" #include "FragCds.h" #include "ProcGSLSVD.h" static double CalcE0Cov(const Cds *cds1, const Cds *cds2, const double *axesw); static void CalcR(const Cds *cds1, const Cds *cds2, double **Rmat, const double *weights); static void CalcRCov(const Cds *cds1, const Cds *cds2, double **Rmat, const double **WtMat, const double *axesw); static int CalcGSLSVD(double **Rmat, double **Umat, double *sigma, double **VTmat); static int CalcRotMat(double **rotmat, double **Umat, double **VTmat); static double CalcMahFrobInnProd(const Cds *cds, const double *weights, const double *axesw) { int i; double sum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double xi, yi, zi; const double axeswx = axesw[0], axeswy = axesw[1], axeswz = axesw[2]; sum = 0.0; i = cds->vlen; while(i-- > 0) { xi = *x++; yi = *y++; zi = *z++; sum += *weights++ * (axeswx * (xi * xi) + axeswy * (yi * yi) + axeswz * (zi * zi)); } return(sum); } static double CalcInnProdNorm(const Cds *cds) { int i; double sum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double xi, yi, zi; sum = 0.0; i = cds->vlen; while(i-- > 0) { xi = *x++; yi = *y++; zi = *z++; sum += xi * xi + yi * yi + zi * zi; } return(sum); } static double CalcMahFrobInnProdRot(const Cds *cds, const double **rmat, const double *weights, const double *axesw) { int i; double sum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double xi, yi, zi, xir, yir, zir; const double rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; const double axeswx = axesw[0], axeswy = axesw[1], axeswz = axesw[2]; sum = 0.0; i = cds->vlen; while(i-- > 0) { xi = *x++; yi = *y++; zi = *z++; xir = xi * rmat00 + yi * rmat10 + zi * rmat20; yir = xi * rmat01 + yi * rmat11 + zi * rmat21; zir = xi * rmat02 + yi * rmat12 + zi * rmat22; sum += *weights++ * (axeswx * (xir * xir) + axeswy * (yir * yir) + axeswz * (zir * zir)); } return(sum); } static double CalcE0Cov(const Cds *cds1, const Cds *cds2, const double *axesw) { int i; double sum; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *cx2 = (const double *) cds2->covx, *cy2 = (const double *) cds2->covy, *cz2 = (const double *) cds2->covz; const double *cx1 = (const double *) cds1->covx, *cy1 = (const double *) cds1->covy, *cz1 = (const double *) cds1->covz; double x1i, y1i, z1i, x2i, y2i, z2i, cx1i, cy1i, cz1i, cx2i, cy2i, cz2i; const double axeswx = axesw[0], axeswy = axesw[1], axeswz = axesw[2]; sum = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; cx1i = *cx1++; cy1i = *cy1++; cz1i = *cz1++; cx2i = *cx2++; cy2i = *cy2++; cz2i = *cz2++; sum += (axeswx * (cx1i * x1i + cx2i * x2i) + axeswy * (cy1i * y1i + cy2i * y2i) + axeswz * (cz1i * z1i + cz2i * z2i)); } return(sum); } static void CalcR(const Cds *cds1, const Cds *cds2, double **Rmat, const double *weights) { int i; double weight; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; for (i = 0; i < cds1->vlen; ++i) { weight = weights[i]; x1i = x1[i]; y1i = y1[i]; z1i = z1[i]; x2i = weight * x2[i]; y2i = weight * y2[i]; z2i = weight * z2[i]; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRvan(const Cds *cds1, const Cds *cds2, double **Rmat) { int i; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRCov(const Cds *cds1, const Cds *cds2, double **Rmat, const double **WtMat, const double *axesw) { int i; const double *x2 = (const double *) cds2->covx, *y2 = (const double *) cds2->covy, *z2 = (const double *) cds2->covz; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double axeswx = sqrt(axesw[0]), axeswy = sqrt(axesw[1]), axeswz = sqrt(axesw[2]); double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ i = cds1->vlen; while(i-- > 0) { x2i = axeswx * *x2++; y2i = axeswy * *y2++; z2i = axeswz * *z2++; x1i = axeswx * *x1++; y1i = axeswy * *y1++; z1i = axeswz * *z1++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static int CalcGSLSVD(double **Rmat, double **Umat, double *sigma, double **VTmat) { /* svdcmp(Rmat, 3, 3, sigma, VTmat); */ /* Mat3Cpy(Umat, (const double **) Rmat); */ /* Mat3TransposeIp(VTmat); */ /* double **tmpmat = MatAlloc(3, 3); */ /* Mat3Cpy(tmpmat, (const double **) Rmat); */ /* int info = 0; */ /* char jobu = 'A'; */ /* char jobvt = 'A'; */ /* int m = 3, n = 3, lda = 3, ldu = 3, ldvt = 3; */ /* int lwork = 100; */ /* double *work; */ /* */ /* Mat3TransposeIp(Rmat); */ /* printf("\n\n Rmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ //return(dgesvd_opt_dest(Rmat, 3, 3, Umat, sigma, VTmat)); svdGSLDest(Rmat, 3, sigma, VTmat); Mat3TransposeIp(VTmat); Mat3Cpy(Umat, (const double **) Rmat); return(1); /* printf("\n\n **********************************************************************:"); */ /* printf("\n\n GSL:"); */ /* printf("\n Umat:"); */ /* write_C_mat((const double **)tmpmat, 3, 8, 0); */ /* printf("\n\n VTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\n sigma[%d] = %8.2f ", i, sigma[i]); */ /* */ /* dgesvd_opt_dest(Rmat, 3, 3, Umat, sigma, VTmat); */ /* */ /* printf("\n\n LAPACK:"); */ /* printf("\n Umat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\n\n VTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* */ /* for (i = 0; i < 3; ++i) */ /* printf("\n sigma[%d] = %8.2f ", i, sigma[i]); */ /* */ /* fflush(NULL); */ /* work = (double *) malloc(lwork * sizeof(double)); */ /* */ /* DGESVD(&jobvt, &jobu, &n, &m, */ /* &Rmat[0][0], &lda, sigma, */ /* &VTmat[0][0], &ldvt, */ /* &Umat[0][0], &ldu, */ /* work, &lwork, &info); */ /* Mat3TransposeIp(Umat); */ /* Mat3TransposeIp(VTmat); */ /* */ /* char jobvl = 'V'; */ /* char jobvr = 'V'; */ /* double *wr = malloc(3 * sizeof(double)); */ /* double *wi = malloc(3 * sizeof(double)); */ /* double **vl = MatAlloc(3, 3); */ /* double **vr = MatAlloc(3, 3); */ /* */ /* DGEEV(&jobvl, &jobvr, &n, &tmpmat[0][0], &n, */ /* wr, wi, */ /* &vl[0][0], &n, &vr[0][0], &n, */ /* work, &lwork, &info); */ /* */ /* Mat3Print(vl); */ /* printf("\n real %f %f %f", wr[0], wr[1], wr[2]); */ /* printf("\n imag %f %f %f", wi[0], wi[1], wi[2]); */ /* free(wr); */ /* free(wi); */ /* MatDestroy(&vl); */ /* MatDestroy(&vr); */ /* MatDestroy(&tmpmat); */ /* free(work); */ } /* Takes U and V^t on input, calculates R = VU^t */ static int CalcRotMat(double **rotmat, double **Umat, double **Vtmat) { int i, j, k; double det; memset(&rotmat[0][0], 0, 9 * sizeof(double)); det = Mat3Det((const double **)Umat) * Mat3Det((const double **)Vtmat); if (det > 0) { for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) rotmat[i][j] += (Vtmat[k][i] * Umat[j][k]); return(1); } else { /* printf("\n * determinant of SVD U or V matrix = %f", det); */ for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { for (k = 0; k < 2; ++k) rotmat[i][j] += (Vtmat[k][i] * Umat[j][k]); rotmat[i][j] -= (Vtmat[2][i] * Umat[j][2]); } } return(-1); } } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcGSLSVDvan(const Cds *cds1, const Cds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev, term1, term2; term1 = CalcInnProdNorm(cds2); CalcRvan(cds1, cds2, Rmat); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); term2 = CalcInnProdNorm(cds1); sumdev = term1 + term2; /* VerifyRotMat(rotmat, 1e-5); */ /* printf("\n*************** sumdev = %8.2f ", sumdev); */ /* printf("\nrotmat:"); */ /* write_C_mat((const double **)rotmat, 3, 8, 0); */ if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); /* printf("\nRmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ /* printf("\nUmat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\nVTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\nsigma[%d] = %8.2f ", i, sigma[i]); */ return(sumdev); } static void CalcRFrag(const FragCds *cds1, const FragCds *cds2, double **Rmat) { int i; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->fraglen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static double CalcInnProdNormFrag(const FragCds *cds) { int i; double sum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; double xi, yi, zi; sum = 0.0; i = cds->fraglen; while(i-- > 0) { xi = *x++; yi = *y++; zi = *z++; sum += xi * xi + yi * yi + zi * zi; } return(sum); } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcGSLSVDFrag(const FragCds *frag1, const FragCds *frag2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev, term1, term2; term1 = CalcInnProdNormFrag(frag2); CalcRFrag(frag1, frag2, Rmat); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); term2 = CalcInnProdNormFrag(frag1); sumdev = term1 + term2; if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); return(sumdev); } double ProcGSLSVD(const Cds *cds1, const Cds *cds2, double **rotmat, const double *weights, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev, term1, term2; term1 = CalcMahFrobInnProd(cds2, weights, axesw); CalcR(cds1, cds2, Rmat, weights); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); term2 = CalcMahFrobInnProdRot(cds1, (const double **) rotmat, weights, axesw); sumdev = term1 + term2; /* VerifyRotMat(rotmat, 1e-5); */ /* printf("\n*************** sumdev = %8.2f ", sumdev); */ /* printf("\nrotmat:"); */ /* write_C_mat((const double **)rotmat, 3, 8, 0); */ if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); /* printf("\nRmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ /* printf("\nUmat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\nVTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\nsigma[%d] = %8.2f ", i, sigma[i]); */ return(sumdev); } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcGSLSVDCov(Cds *cds1, Cds *cds2, double **rotmat, const double **WtMat, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev = 0.0; CalcCovCds(cds1, WtMat); CalcCovCds(cds2, WtMat); sumdev = CalcE0Cov(cds1, cds2, axesw); CalcRCov(cds1, cds2, Rmat, WtMat, axesw); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); return(sumdev); } theseus_src/ProcGSLSVD.h000644 000765 000765 00000003240 12153671503 016516 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PROCGSLSVD_SEEN #define PROCGSLSVD_SEEN #include "FragCds.h" double ProcGSLSVDvan(const Cds *cds1, const Cds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcGSLSVDFrag(const FragCds *frag1, const FragCds *frag2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcGSLSVD(const Cds *cds1, const Cds *cds2, double **rotmat, const double *weights, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcGSLSVDCov(Cds *cds1, Cds *cds2, double **rotmat, const double **covmat, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma); #endif theseus_src/ProcGSLSVDOcc.c000644 000765 000765 00000031356 12153671503 017147 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "pdbUtils.h" #include "pdbStats.h" #include "CovMat.h" #include "DLTmath.h" #include "ProcGSLSVDOcc.h" static double CalcInnProdNormOcc(const Cds *cds) { int i; double sum; const double *x = (const double *) cds->x, *y = (const double *) cds->y, *z = (const double *) cds->z; const double *o = (const double *) cds->o; double xi, yi, zi; sum = 0.0; i = cds->vlen; while(i-- > 0) { xi = *x++; yi = *y++; zi = *z++; sum += *o++ * (xi * xi + yi * yi + zi * zi); } return(sum); } static double CalcE0Occ(const Cds *cds1, const Cds *cds2, const double *weights) { int i; double sum; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *o1 = (const double *) cds1->o, *o2 = (const double *) cds2->o; double x1i, y1i, z1i, x2i, y2i, z2i, weight; sum = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; weight = *weights++ * *o1++ * *o2++; sum += weight * ((x1i * x1i + x2i * x2i) + (y1i * y1i + y2i * y2i) + (z1i * z1i + z2i * z2i)); } return(sum); } static double CalcE0CovOcc(const Cds *cds1, const Cds *cds2) { int i; double sum; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *cx2 = (const double *) cds2->covx, *cy2 = (const double *) cds2->covy, *cz2 = (const double *) cds2->covz; const double *cx1 = (const double *) cds1->covx, *cy1 = (const double *) cds1->covy, *cz1 = (const double *) cds1->covz; const double *o1 = (const double *) cds1->o, *o2 = (const double *) cds2->o; double x1i, y1i, z1i, x2i, y2i, z2i, cx1i, cy1i, cz1i, cx2i, cy2i, cz2i; sum = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; cx1i = *cx1++; cy1i = *cy1++; cz1i = *cz1++; cx2i = *cx2++; cy2i = *cy2++; cz2i = *cz2++; sum += *o1++ * *o2++ * ((cx1i * x1i + cx2i * x2i) + (cy1i * y1i + cy2i * y2i) + (cz1i * z1i + cz2i * z2i)); } return(sum); } static void CalcROcc(const Cds *cds1, const Cds *cds2, double **Rmat, const double *weights) { int i; double weight; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *o1 = (const double *) cds1->o, *o2 = (const double *) cds2->o; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->vlen; while(i-- > 0) { weight = *weights++ * *o1++ * *o2++; x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = weight * *x2++; y2i = weight * *y2++; z2i = weight * *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRvanOcc(const Cds *cds1, const Cds *cds2, double **Rmat) { int i; double weight; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *o1 = (const double *) cds1->o, *o2 = (const double *) cds2->o; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->vlen; while(i-- > 0) { weight = *o1++ * *o2++; x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = weight * *x2++; y2i = weight * *y2++; z2i = weight * *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRCovOcc(const Cds *cds1, const Cds *cds2, double **Rmat, const double **WtMat) { int i; double weight; const double *x2 = (const double *) cds2->covx, *y2 = (const double *) cds2->covy, *z2 = (const double *) cds2->covz; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *o1 = (const double *) cds1->o, *o2 = (const double *) cds2->o; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->vlen; while(i-- > 0) { weight = *o1++ * *o2++; x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = weight * *x2++; y2i = weight * *y2++; z2i = weight * *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += weight * z2i * x1i; Rmat21 += weight * z2i * y1i; Rmat22 += weight * z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static int CalcGSLSVD(double **Rmat, double **Umat, double *sigma, double **VTmat) { svdGSLDest(Rmat, 3, sigma, VTmat); Mat3TransposeIp(VTmat); Mat3Cpy(Umat, (const double **) Rmat); return(1); } /* Takes U and V^t on input, calculates R = VU^t */ static int CalcRotMat(double **rotmat, double **Umat, double **Vtmat) { int i, j, k; double det; memset(&rotmat[0][0], 0, 9 * sizeof(double)); det = Mat3Det((const double **)Umat) * Mat3Det((const double **)Vtmat); if (det > 0) { for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) rotmat[i][j] += (Vtmat[k][i] * Umat[j][k]); return(1); } else { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { for (k = 0; k < 2; ++k) rotmat[i][j] += (Vtmat[k][i] * Umat[j][k]); rotmat[i][j] -= (Vtmat[2][i] * Umat[j][2]); } } return(-1); } } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcGSLSVDvanOcc(const Cds *cds1, const Cds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma, double *norm1, double *norm2, double *innprod) { double det; *norm1 = CalcInnProdNormOcc(cds2); *norm2 = CalcInnProdNormOcc(cds1); CalcRvanOcc(cds1, cds2, Rmat); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); /* VerifyRotMat(rotmat, 1e-5); */ /* printf("\n*************** sumdev = %8.2f ", sumdev); */ /* printf("\nrotmat:"); */ /* write_C_mat((const double **)rotmat, 3, 8, 0); */ if (det < 0) *innprod = sigma[0] + sigma[1] - sigma[2]; else *innprod = sigma[0] + sigma[1] + sigma[2]; /* printf("\nRmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ /* printf("\nUmat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\nVTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\nsigma[%d] = %8.2f ", i, sigma[i]); */ return(*norm1 + *norm2 - 2.0 * *innprod); } double ProcGSLSVDOcc(const Cds *cds1, const Cds *cds2, double **rotmat, const double *weights, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev; sumdev = CalcE0Occ(cds1, cds2, weights); /* printf("\n # sumdev = %8.2f ", sumdev); */ CalcROcc(cds1, cds2, Rmat, weights); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); /* VerifyRotMat(rotmat, 1e-5); */ /* printf("\n\n rotmat:"); */ /* write_C_mat((const double **)rotmat, 3, 8, 0); */ if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); /* printf("\n\n Rmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ /* printf("\n\n Umat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\n\n VTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\n sigma[%d] = %8.2f ", i, sigma[i]); */ return(sumdev); } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcGSLSVDCovOcc(Cds *cds1, Cds *cds2, double **rotmat, const double **WtMat, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev = 0.0; CalcCovCds(cds1, WtMat); CalcCovCds(cds2, WtMat); sumdev = CalcE0CovOcc(cds1, cds2); CalcRCovOcc(cds1, cds2, Rmat, WtMat); CalcGSLSVD(Rmat, Umat, sigma, VTmat); det = CalcRotMat(rotmat, Umat, VTmat); if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); return(sumdev); } theseus_src/ProcGSLSVDOcc.h000644 000765 000765 00000003043 12153671503 017144 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PROCGSLSVDOCC_SEEN #define PROCGSLSVDOCC_SEEN double ProcGSLSVDvanOcc(const Cds *cds1, const Cds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma, double *norm1, double *norm2, double *innprod); double ProcGSLSVDOcc(const Cds *cds1, const Cds *cds2, double **rotmat, const double *weights, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcGSLSVDCovOcc(Cds *cds1, Cds *cds2, double **rotmat, const double **covmat, double **Rmat, double **Umat, double **VTmat, double *sigma); #endif theseus_src/ProcJacobiSVD.c000644 000765 000765 00000065124 12153671503 017264 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "pdbUtils.h" #include "pdbStats.h" #include "CovMat.h" #include "FragCds.h" #include "ProcJacobiSVD.h" static double CalcE0(const Cds *cds1, const Cds *cds2, const double *weights, const double *axesw); static double CalcE0Cov(const Cds *cds1, const Cds *cds2, const double *axesw); static void CalcR(const Cds *cds1, const Cds *cds2, double **Rmat, const double *weights, const double *axesw); static void CalcRCov(const Cds *cds1, const Cds *cds2, double **Rmat, const double **covmat, const double *axesw); static int CalcJacobiSVD(double **a, double **U, double *z, double **V, double tol); static int CalcRotMat(double **rotmat, double **Umat, double **VTmat); static double CalcE0(const Cds *cds1, const Cds *cds2, const double *weights, const double *axesw) { int i; double sum; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; double x1i, y1i, z1i, x2i, y2i, z2i; const double axeswx = axesw[0], axeswy = axesw[1], axeswz = axesw[2]; /* #include "pdbIO.h" */ /* PrintCds((Cds *)cds1); */ /* PrintCds((Cds *)cds2); */ sum = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; sum += *weights++ * (axeswx * (x1i * x1i + x2i * x2i) + axeswy * (y1i * y1i + y2i * y2i) + axeswz * (z1i * z1i + z2i * z2i)); /* printf("\nsum = %d %f %f", i, weight, sum); */ } /* exit(0); */ return(sum); } static double CalcE0Cov(const Cds *cds1, const Cds *cds2, const double *axesw) { int i; double sum; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *cx2 = (const double *) cds2->covx, *cy2 = (const double *) cds2->covy, *cz2 = (const double *) cds2->covz; const double *cx1 = (const double *) cds1->covx, *cy1 = (const double *) cds1->covy, *cz1 = (const double *) cds1->covz; double x1i, y1i, z1i, x2i, y2i, z2i, cx1i, cy1i, cz1i, cx2i, cy2i, cz2i; const double axeswx = axesw[0], axeswy = axesw[1], axeswz = axesw[2]; sum = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; cx1i = *cx1++; cy1i = *cy1++; cz1i = *cz1++; cx2i = *cx2++; cy2i = *cy2++; cz2i = *cz2++; sum += (axeswx * (cx1i * x1i + cx2i * x2i) + axeswy * (cy1i * y1i + cy2i * y2i) + axeswz * (cz1i * z1i + cz2i * z2i)); } return(sum); } /* This function assumes that the coordinates have been centered previously Use CenMass() and ApplyCenter() */ static void CalcR(const Cds *cds1, const Cds *cds2, double **Rmat, const double *weights, const double *axesw) { int i; double weight; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double axeswx = sqrt(axesw[0]), axeswy = sqrt(axesw[1]), axeswz = sqrt(axesw[2]); double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ i = cds1->vlen; while(i-- > 0) { weight = *weights++; x2i = axeswx * *x2++; y2i = axeswy * *y2++; z2i = axeswz * *z2++; x1i = axeswx * *x1++; y1i = axeswy * *y1++; z1i = axeswz * *z1++; Rmat00 += weight * x2i * x1i; Rmat01 += weight * x2i * y1i; Rmat02 += weight * x2i * z1i; Rmat10 += weight * y2i * x1i; Rmat11 += weight * y2i * y1i; Rmat12 += weight * y2i * z1i; Rmat20 += weight * z2i * x1i; Rmat21 += weight * z2i * y1i; Rmat22 += weight * z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRvan(const Cds *cds1, const Cds *cds2, double **Rmat) { int i; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->vlen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRFrag(const FragCds *cds1, const FragCds *cds2, double **Rmat) { int i; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double *x2 = (const double *) cds2->x, *y2 = (const double *) cds2->y, *z2 = (const double *) cds2->z; double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; i = cds1->fraglen; while(i-- > 0) { x1i = *x1++; y1i = *y1++; z1i = *z1++; x2i = *x2++; y2i = *y2++; z2i = *z2++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } static void CalcRCov(const Cds *cds1, const Cds *cds2, double **Rmat, const double **covmat, const double *axesw) { int i; const double *x2 = (const double *) cds2->covx, *y2 = (const double *) cds2->covy, *z2 = (const double *) cds2->covz; const double *x1 = (const double *) cds1->x, *y1 = (const double *) cds1->y, *z1 = (const double *) cds1->z; const double axeswx = sqrt(axesw[0]), axeswy = sqrt(axesw[1]), axeswz = sqrt(axesw[2]); double x2i, y2i, z2i, x1i, y1i, z1i; double Rmat00, Rmat01, Rmat02, Rmat10, Rmat11, Rmat12, Rmat20, Rmat21, Rmat22; Rmat00 = Rmat01 = Rmat02 = Rmat10 = Rmat11 = Rmat12 = Rmat20 = Rmat21 = Rmat22 = 0.0; /* printf("\n axes weights: %f %f %f ", axeswx, axeswy, axeswz); */ i = cds1->vlen; while(i-- > 0) { x2i = axeswx * *x2++; y2i = axeswy * *y2++; z2i = axeswz * *z2++; x1i = axeswx * *x1++; y1i = axeswy * *y1++; z1i = axeswz * *z1++; Rmat00 += x2i * x1i; Rmat01 += x2i * y1i; Rmat02 += x2i * z1i; Rmat10 += y2i * x1i; Rmat11 += y2i * y1i; Rmat12 += y2i * z1i; Rmat20 += z2i * x1i; Rmat21 += z2i * y1i; Rmat22 += z2i * z1i; } Rmat[0][0] = Rmat00; Rmat[0][1] = Rmat01; Rmat[0][2] = Rmat02; Rmat[1][0] = Rmat10; Rmat[1][1] = Rmat11; Rmat[1][2] = Rmat12; Rmat[2][0] = Rmat20; Rmat[2][1] = Rmat21; Rmat[2][2] = Rmat22; } /* Classic one-sided Jacobi SVD algorithm for 3x3 matrices. Calculates the SVD of a, a = UzV^t . This is pulled almost verbatim from John Nash, _Compact Numerical Methods for Computers_, 1979, Wiley, NY Chapter 3, algorithm 1, pp 30-31. It is based on the method of Chartres: Chartres, B.A. (1962) "Adaptation of the Jacobi method for a computer with magnetic tape backing store." Comput. J. 5:51-60. Nash, J.C. (1975) "A one-sided transformation method for the Singular Value Decomposition and algebraic eigenproblem." Comput. J. 18:74-76. I have added a convergence criterion based on the sum of cross-products after a sweep -- it should be 0 if the matrix is orthogonal. I also made some adjustments for C-style indexing. Unlike Nash's implementation, this function returns the transpose of V, same behavior as LAPACK DGESVD. Singular values are ordered largest to smallest and stored in z. The matrix A is preserved (unlike in Nash 1979 where it is overwritten with U) */ static int CalcJacobiSVD(double **A, double **U, double *z, double **Vt, double tol) { int i, j, k, count, sweeps; double eps, orth, orthsum; double p, q, r, v, g, h, pp, qr, c = 0.0, s = 1.0; /* U = V = I_3 */ memset(&U[0][0], 0, 9 * sizeof(double)); for (i = 0; i < 3; i++) U[i][i] = 1.0; MatCpySym(Vt, (const double **) A, 3); eps = tol * tol * fabs(Vt[0][0] + Vt[1][1] + Vt[2][2]); count = sweeps = 0; do { orthsum = 0.0; for (j = 0; j < 2; j++) { for (k = j+1; k < 3; k++) { p = q = r = 0.0; /* step 4 */ for (i = 0; i < 3; ++i) /* step 5 */ { g = Vt[j][i]; h = Vt[k][i]; p += g * h; q += g * g; r += h * h; } pp = p*p; qr = q*r; orth = pp / qr; orthsum += orth; if (r > eps && qr > eps && orth > eps) { if (q < r) { c = 0.0; s = 1.0; } else { /* step 8 - calculation of sine and cosine of rotation angle */ q -= r; v = sqrt((4.0 * pp) + (q * q)); // v = hypot(2.0*p, q); c = sqrt(0.5 * (v + q) / v); s = p / (v * c); } /* step 9 - apply rotation to a */ for (i = 0; i < 3; ++i) { r = Vt[j][i]; h = Vt[k][i]; Vt[j][i] = (r * c) + (h * s); Vt[k][i] = -(r * s) + (h * c); } /* step 10 - apply rotation to V */ for (i = 0; i < 3; ++i) { r = U[i][j]; h = U[i][k]; U[i][j] = (r * c) + (h * s); U[i][k] = -(r * s) + (h * c); } } /* step 12 */ count++; } } sweeps++; /* printf("\n> [%3d] orthsum: %e %e", count, orthsum, eps); */ } while (orthsum > eps && count < 200); for (j = 0; j < 3; j++) { q = 0; for (i = 0; i < 3; ++i) q += Vt[j][i] * Vt[j][i]; z[j] = q = sqrt(q); if (q <= DBL_EPSILON) break; for (i = 0; i < 3; ++i) Vt[j][i] /= q; } /* printf("\n> count: %3d sweeps: %3d", count, sweeps); */ /* printf("\n singvals: % f % f % f\nJacobi\n", z[0], z[1], z[2]); */ /* Mat3Print(U); */ /* Mat3Print(Vt); */ /* */ /* int info = 0; */ /* char jobu = 'A'; */ /* char jobvt = 'A'; */ /* int m = 3, n = 3, lda = 3, ldu = 3, ldvt = 3; */ /* int lwork = 100; */ /* double *work; */ /* */ /* work = (double *) malloc(lwork * sizeof(double)); */ /* */ /* DGESVD(&jobvt, &jobu, &n, &m, */ /* &A[0][0], &lda, &z[0], */ /* &Vt[0][0], &ldvt, */ /* &U[0][0], &ldu, */ /* work, &lwork, &info); */ /* */ /* printf("\n singvals: % f % f % f\nLAPACK:\n", z[0], z[1], z[2]); */ /* Mat3Print(U); */ /* Mat3Print(Vt); */ /* */ /* free(work); */ /* exit(0); */ return(count); } /* Same as CalcJacobiSVD(), but with partial pivoting on row with largest norm. Supposedly improves convergence, but probably not for 3x3 matrices. Adapted from: De Rijk, P.P.M. (1989) "A one-sided Jacobi algorithm for computing the singular value decomposition on a vector computer." SIAM J. Sci. Stat. Comput. 10(2):359-371. See section 2.4 pp. 363-364. */ int CalcJacobiSVDpp(double **A, double **U, double *z, double **Vt, double tol) { int i, j, k, ss, count, sweeps, pivot; double eps, orth, orthsum, tmp; double p, q, r, v, g, h, pp, qr, c = 0.0, s = 1.0; /* U = V = I_3 */ memset(&U[0][0], 0, 9 * sizeof(double)); for (i = 0; i < 3; i++) U[i][i] = 1.0; MatCpySym(Vt, (const double **) A, 3); eps = tol * tol * fabs(Vt[0][0] + Vt[1][1] + Vt[2][2]); /* test for orthonormality */ orthsum = 0.0; for (j = 0; j < 2; j++) { for (k = j+1; k < 3; k++) { p = q = r = 0.0; for (i = 0; i < 3; ++i) { g = Vt[j][i]; h = Vt[k][i]; p += g * h; q += g * g; r += h * h; } orthsum += (p*p) / (q*r); } } count = sweeps = pivot = 0; while (orthsum > eps && count < 100) { for (ss = 0; ss < 2; ++ss) /* subsweeps 1 & 2 */ { p = 0.0; for (i = 0; i < 3; ++i) p += Vt[ss][i] * Vt[ss][i]; q = 0.0; for (i = 0; i < 3; ++i) q += Vt[ss+1][i] * Vt[ss+1][i]; if (p < q) { for (i = 0; i < 3; ++i) { tmp = U[ss][i]; U[ss][i] = U[ss+1][i]; U[ss+1][i] = tmp; tmp = Vt[ss][i]; Vt[ss][i] = Vt[ss+1][i]; Vt[ss+1][i] = tmp; pivot++; } } for (j = ss; j < 2; j++) { for (k = j+1; k < 3; k++) { p = q = r = 0.0; /* step 4 */ for (i = 0; i < 3; ++i) /* step 5 */ { g = Vt[j][i]; h = Vt[k][i]; p += g * h; q += g * g; r += h * h; } pp = p*p; qr = q*r; orth = pp / qr; /* orthsum += orth; */ if (r > eps && qr > eps && orth > eps) { if (q < r) { c = 0.0; s = 1.0; } else { /* step 8 - calculation of sine and cosine of rotation angle */ q -= r; v = sqrt((4.0 * pp) + (q * q)); c = sqrt(0.5 * (v + q) / v); s = p / (v * c); } /* step 9 - apply rotation to a */ for (i = 0; i < 3; ++i) { r = Vt[j][i]; h = Vt[k][i]; Vt[j][i] = (r * c) + (h * s); Vt[k][i] = -(r * s) + (h * c); } /* step 10 - apply rotation to V */ for (i = 0; i < 3; ++i) { r = U[i][j]; h = U[i][k]; U[i][j] = (r * c) + (h * s); U[i][k] = -(r * s) + (h * c); } } /* step 12 */ count++; } } /* end subsweep */ sweeps++; /* test for orthonormality */ orthsum = 0.0; for (j = 0; j < 2; j++) { for (k = j+1; k < 3; k++) { p = q = r = 0.0; for (i = 0; i < 3; ++i) { g = Vt[j][i]; h = Vt[k][i]; p += g * h; q += g * g; r += h * h; } orthsum += (p*p) / (q*r); } } if (orthsum <= eps) break; } /* end sweep */ /* printf("\n> [%3d] orthsum: %e %e", count, orthsum, eps); */ /* fflush(NULL); */ } for (j = 0; j < 3; j++) { q = 0; for (i = 0; i < 3; ++i) q += Vt[j][i] * Vt[j][i]; z[j] = q = sqrt(q); if (q <= DBL_EPSILON) break; for (i = 0; i < 3; ++i) Vt[j][i] /= q; } /* printf("\n> count: %3d sweeps: %3d pivot: %3d", count, sweeps, pivot); */ /* fflush(NULL); */ return(count); } /* Takes U and V^t on input, calculates R = VU^t */ static int CalcRotMat(double **rotmat, double **Umat, double **Vtmat) { int i, j, k; double det; memset(&rotmat[0][0], 0, 9 * sizeof(double)); det = Mat3Det((const double **)Umat) * Mat3Det((const double **)Vtmat); if (det > 0) { for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) rotmat[i][j] += (Vtmat[k][i] * Umat[j][k]); return(1); } else { /* printf("\n * determinant of SVD U or V matrix = %f", det); */ for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { for (k = 0; k < 2; ++k) rotmat[i][j] += (Vtmat[k][i] * Umat[j][k]); rotmat[i][j] -= (Vtmat[2][i] * Umat[j][2]); } } return(-1); } } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcJacobiSVD(const Cds *cds1, const Cds *cds2, double **rotmat, const double *weights, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev; sumdev = CalcE0(cds1, cds2, weights, axesw); /* printf("\n # sumdev = %8.2f ", sumdev); */ CalcR(cds1, cds2, Rmat, weights, axesw); CalcJacobiSVD(Rmat, Umat, sigma, VTmat, 1e-8); det = CalcRotMat(rotmat, Umat, VTmat); /* VerifyRotMat(rotmat, 1e-5); */ /* printf("\n\n rotmat:"); */ /* write_C_mat((const double **)rotmat, 3, 8, 0); */ if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); /* printf("\n\n Rmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ /* printf("\n\n Umat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\n\n VTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\n sigma[%d] = %8.2f ", i, sigma[i]); */ return(sumdev); } // static double // CalcInnProdNorm(const Cds *cds) // { // int i; // double sum; // const double *x = (const double *) cds->x, // *y = (const double *) cds->y, // *z = (const double *) cds->z; // double xi, yi, zi; // // sum = 0.0; // i = cds->vlen; // while(i-- > 0) // { // xi = *x++; // yi = *y++; // zi = *z++; // // sum += xi * xi + yi * yi + zi * zi; // } // // return(sum); // } // // // static double // CalcInnProdNormRot(const Cds *cds, const double **rmat) // { // int i; // double sum; // const double *x = (const double *) cds->x, // *y = (const double *) cds->y, // *z = (const double *) cds->z; // double xi, yi, zi, xir, yir, zir; // const double rmat00 = rmat[0][0], rmat01 = rmat[0][1], rmat02 = rmat[0][2], // rmat10 = rmat[1][0], rmat11 = rmat[1][1], rmat12 = rmat[1][2], // rmat20 = rmat[2][0], rmat21 = rmat[2][1], rmat22 = rmat[2][2]; // // sum = 0.0; // i = cds->vlen; // while(i-- > 0) // { // xi = *x++; // yi = *y++; // zi = *z++; // // xir = xi * rmat00 + yi * rmat10 + zi * rmat20; // yir = xi * rmat01 + yi * rmat11 + zi * rmat21; // zir = xi * rmat02 + yi * rmat12 + zi * rmat22; // // sum += xir * xir + yir * yir + zir * zir; // } // // return(sum); // } double ProcJacobiSVDvan(const Cds *cds1, const Cds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev, term1, term2; // term1 = CalcInnProdNorm(cds2); CalcRvan(cds1, cds2, Rmat); CalcJacobiSVD(Rmat, Umat, sigma, VTmat, 1e-12); det = CalcRotMat(rotmat, Umat, VTmat); // term2 = CalcInnProdNormRot(cds1, (const double **) rotmat); term1 = term2 = 0.0; /* this is just a fudge to make this faster - DLT */ sumdev = term1 + term2; /* VerifyRotMat(rotmat, 1e-5); */ /* printf("\n*************** sumdev = %8.2f ", sumdev); */ /* printf("\nrotmat:"); */ /* write_C_mat((const double **)rotmat, 3, 8, 0); */ if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); /* printf("\nRmat:"); */ /* write_C_mat((const double **)Rmat, 3, 8, 0); */ /* printf("\nUmat:"); */ /* write_C_mat((const double **)Umat, 3, 8, 0); */ /* printf("\nVTmat:"); */ /* write_C_mat((const double **)VTmat, 3, 8, 0); */ /* int i; */ /* for (i = 0; i < 3; ++i) */ /* printf("\nsigma[%d] = %8.2f ", i, sigma[i]); */ return(sumdev); } double ProcJacobiSVDFrag(const FragCds *cds1, const FragCds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev, term1, term2; CalcRFrag(cds1, cds2, Rmat); CalcJacobiSVD(Rmat, Umat, sigma, VTmat, 1e-12); det = CalcRotMat(rotmat, Umat, VTmat); term1 = term2 = 0.0; /* this is just a fudge to make this faster - DLT */ sumdev = term1 + term2; if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); return(sumdev); } /* returns sum of squared residuals, E rmsd = sqrt(E/atom_num) */ double ProcJacobiSVDCov(Cds *cds1, Cds *cds2, double **rotmat, const double **covmat, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma) { double det, sumdev = 0.0; CalcCovCds(cds1, covmat); CalcCovCds(cds2, covmat); sumdev = CalcE0Cov(cds1, cds2, axesw); CalcRCov(cds1, cds2, Rmat, covmat, axesw); CalcJacobiSVD(Rmat, Umat, sigma, VTmat, DBL_EPSILON); det = CalcRotMat(rotmat, Umat, VTmat); if (det < 0) sumdev -= 2.0 * (sigma[0] + sigma[1] - sigma[2]); else sumdev -= 2.0 * (sigma[0] + sigma[1] + sigma[2]); return(sumdev); } theseus_src/ProcJacobiSVD.h000644 000765 000765 00000001500 12153671503 017255 0ustar00theobaltheobal000000 000000 #ifndef PROCJACOBISVD_SEEN #define PROCJACOBISVD_SEEN #include "FragCds.h" double ProcJacobiSVD(const Cds *cds1, const Cds *cds2, double **rotmat, const double *weights, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcJacobiSVDvan(const Cds *cds1, const Cds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcJacobiSVDCov(Cds *cds1, Cds *cds2, double **rotmat, const double **covmat, const double *axesw, double **Rmat, double **Umat, double **VTmat, double *sigma); double ProcJacobiSVDFrag(const FragCds *cds1, const FragCds *cds2, double **rotmat, double **Rmat, double **Umat, double **VTmat, double *sigma); #endif theseus_src/qcprot.c000644 000765 000765 00000032530 12153671503 016177 0ustar00theobaltheobal000000 000000 /******************************************************************************* * -/_|:|_|_\- * * File: qcprot.c * Version: 1.3 * * Function: Rapid calculation of the least-squares rotation using a * quaternion-based characteristic polynomial and * a cofactor matrix * * Author(s): Douglas L. Theobald * Department of Biochemistry * MS 009 * Brandeis University * 415 South St * Waltham, MA 02453 * USA * * dtheobald@brandeis.edu * * Pu Liu * Johnson & Johnson Pharmaceutical Research and Development, L.L.C. * 665 Stockton Drive * Exton, PA 19341 * USA * * pliu24@its.jnj.com * * * If you use this QCP rotation calculation method in a publication, please * reference: * * Douglas L. Theobald (2005) * "Rapid calculation of RMSD using a quaternion-based characteristic * polynomial." * Acta Crystallographica A 61(4):478-480. * * Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009) * "Fast determination of the optimal rotational matrix for macromolecular * superpositions." * in press, Journal of Computational Chemistry * * * Copyright (c) 2009-2013 Pu Liu and Douglas L. Theobald * All rights reserved. * * Redistribution and use in source and binary forms, with or without modification, are permitted * provided that the following conditions are met: * * * Redistributions of source code must retain the above copyright notice, this list of * conditions and the following disclaimer. * * Redistributions in binary form must reproduce the above copyright notice, this list * of conditions and the following disclaimer in the documentation and/or other materials * provided with the distribution. * * Neither the name of the nor the names of its contributors may be used to * endorse or promote products derived from this software without specific prior written * permission. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A * PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT * HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, * SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT * LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, * DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY * THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * * Source: started anew. * * Change History: * 2009/04/13 Started source * 2010/03/28 Modified FastCalcRMSDAndRotation() to handle tiny qsqr * If trying all rows of the adjoint still gives too small * qsqr, then just return identity matrix. (DLT) * 2010/06/30 Fixed prob in assigning A[9] = 0 in InnerProduct() * invalid mem access * 2011/02/21 Made CenterCoords use weights * 2011/05/02 Finally changed CenterCoords declaration in qcprot.h * Also changed some functions to static * 2011/07/08 put in fabs() to fix taking sqrt of small neg numbers, fp error * ******************************************************************************/ #include "qcprot.h" static double InnerProduct(double *A, double **coords1, double **coords2, const int len, const double *weight) { double x1, x2, y1, y2, z1, z2; int i; const double *fx1 = coords1[0], *fy1 = coords1[1], *fz1 = coords1[2]; const double *fx2 = coords2[0], *fy2 = coords2[1], *fz2 = coords2[2]; double G1 = 0.0, G2 = 0.0; A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0; if (weight != NULL) { for (i = 0; i < len; ++i) { x1 = weight[i] * fx1[i]; y1 = weight[i] * fy1[i]; z1 = weight[i] * fz1[i]; G1 += x1 * fx1[i] + y1 * fy1[i] + z1 * fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; G2 += weight[i] * (x2 * x2 + y2 * y2 + z2 * z2); A[0] += (x1 * x2); A[1] += (x1 * y2); A[2] += (x1 * z2); A[3] += (y1 * x2); A[4] += (y1 * y2); A[5] += (y1 * z2); A[6] += (z1 * x2); A[7] += (z1 * y2); A[8] += (z1 * z2); } } else { for (i = 0; i < len; ++i) { x1 = fx1[i]; y1 = fy1[i]; z1 = fz1[i]; G1 += x1 * x1 + y1 * y1 + z1 * z1; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; G2 += (x2 * x2 + y2 * y2 + z2 * z2); A[0] += (x1 * x2); A[1] += (x1 * y2); A[2] += (x1 * z2); A[3] += (y1 * x2); A[4] += (y1 * y2); A[5] += (y1 * z2); A[6] += (z1 * x2); A[7] += (z1 * y2); A[8] += (z1 * z2); } } return (G1 + G2) * 0.5; } int FastCalcRMSDAndRotation(double *rot, double *A, double *rmsd, double E0, int len, double minScore) { double Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz; double Szz2, Syy2, Sxx2, Sxy2, Syz2, Sxz2, Syx2, Szy2, Szx2, SyzSzymSyySzz2, Sxx2Syy2Szz2Syz2Szy2, Sxy2Sxz2Syx2Szx2, SxzpSzx, SyzpSzy, SxypSyx, SyzmSzy, SxzmSzx, SxymSyx, SxxpSyy, SxxmSyy; double C[4]; int i; double mxEigenV; double oldg = 0.0; double b, a, delta, rms, qsqr; double q1, q2, q3, q4, normq; double a11, a12, a13, a14, a21, a22, a23, a24; double a31, a32, a33, a34, a41, a42, a43, a44; double a2, x2, y2, z2; double xy, az, zx, ay, yz, ax; double a3344_4334, a3244_4234, a3243_4233, a3143_4133,a3144_4134, a3142_4132; double evecprec = 1e-6; double evalprec = 1e-11; Sxx = A[0]; Sxy = A[1]; Sxz = A[2]; Syx = A[3]; Syy = A[4]; Syz = A[5]; Szx = A[6]; Szy = A[7]; Szz = A[8]; Sxx2 = Sxx * Sxx; Syy2 = Syy * Syy; Szz2 = Szz * Szz; Sxy2 = Sxy * Sxy; Syz2 = Syz * Syz; Sxz2 = Sxz * Sxz; Syx2 = Syx * Syx; Szy2 = Szy * Szy; Szx2 = Szx * Szx; SyzSzymSyySzz2 = 2.0*(Syz*Szy - Syy*Szz); Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2; C[2] = -2.0 * (Sxx2 + Syy2 + Szz2 + Sxy2 + Syx2 + Sxz2 + Szx2 + Syz2 + Szy2); C[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); SxzpSzx = Sxz + Szx; SyzpSzy = Syz + Szy; SxypSyx = Sxy + Syx; SyzmSzy = Syz - Szy; SxzmSzx = Sxz - Szx; SxymSyx = Sxy - Syx; SxxpSyy = Sxx + Syy; SxxmSyy = Sxx - Syy; Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2; C[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2 + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2) + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz)) + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz)); mxEigenV = E0; for (i = 0; i < 50; ++i) { oldg = mxEigenV; x2 = mxEigenV*mxEigenV; b = (x2 + C[2])*mxEigenV; a = b + C[1]; delta = ((a*mxEigenV + C[0])/(2.0*x2*mxEigenV + b + a)); mxEigenV -= delta; printf("\n diff[%3d]: %16g %16g %16g", i, mxEigenV - oldg, evalprec*mxEigenV, mxEigenV); if (fabs(mxEigenV - oldg) < fabs(evalprec*mxEigenV)) break; } if (i == 50) fprintf(stderr,"\nMore than %d iterations needed!\n", i); /* the fabs() is to guard against extremely small, but *negative* numbers due to floating point error */ rms = sqrt(fabs(2.0 * (E0 - mxEigenV)/len)); (*rmsd) = rms; printf(" %16g %16g %16g ", rms, E0, 2.0 * (E0 - mxEigenV)/len); if (minScore > 0) if (rms < minScore) return (-1); // Don't bother with rotation. a11 = SxxpSyy + Szz-mxEigenV; a12 = SyzmSzy; a13 = - SxzmSzx; a14 = SxymSyx; a21 = SyzmSzy; a22 = SxxmSyy - Szz-mxEigenV; a23 = SxypSyx; a24= SxzpSzx; a31 = a13; a32 = a23; a33 = Syy-Sxx-Szz - mxEigenV; a34 = SyzpSzy; a41 = a14; a42 = a24; a43 = a34; a44 = Szz - SxxpSyy - mxEigenV; a3344_4334 = a33 * a44 - a43 * a34; a3244_4234 = a32 * a44-a42*a34; a3243_4233 = a32 * a43 - a42 * a33; a3143_4133 = a31 * a43-a41*a33; a3144_4134 = a31 * a44 - a41 * a34; a3142_4132 = a31 * a42-a41*a32; q1 = a22*a3344_4334-a23*a3244_4234+a24*a3243_4233; q2 = -a21*a3344_4334+a23*a3144_4134-a24*a3143_4133; q3 = a21*a3244_4234-a22*a3144_4134+a24*a3142_4132; q4 = -a21*a3243_4233+a22*a3143_4133-a23*a3142_4132; qsqr = q1 * q1 + q2 * q2 + q3 * q3 + q4 * q4; /* The following code tries to calculate another column in the adjoint matrix when the norm of the current column is too small. Usually this commented block will never be activated. To be absolutely safe this should be uncommented, but it is most likely unnecessary. */ if (qsqr < evecprec) { q1 = a12*a3344_4334 - a13*a3244_4234 + a14*a3243_4233; q2 = -a11*a3344_4334 + a13*a3144_4134 - a14*a3143_4133; q3 = a11*a3244_4234 - a12*a3144_4134 + a14*a3142_4132; q4 = -a11*a3243_4233 + a12*a3143_4133 - a13*a3142_4132; qsqr = q1*q1 + q2 *q2 + q3*q3+q4*q4; if (qsqr < evecprec) { double a1324_1423 = a13 * a24 - a14 * a23, a1224_1422 = a12 * a24 - a14 * a22; double a1223_1322 = a12 * a23 - a13 * a22, a1124_1421 = a11 * a24 - a14 * a21; double a1123_1321 = a11 * a23 - a13 * a21, a1122_1221 = a11 * a22 - a12 * a21; q1 = a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322; q2 = -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321; q3 = a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221; q4 = -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221; qsqr = q1*q1 + q2 *q2 + q3*q3+q4*q4; if (qsqr < evecprec) { q1 = a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322; q2 = -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321; q3 = a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221; q4 = -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221; qsqr = q1*q1 + q2 *q2 + q3*q3 + q4*q4; if (qsqr < evecprec) { /* if qsqr is still too small, return the identity matrix. */ rot[0] = rot[4] = rot[8] = 1.0; rot[1] = rot[2] = rot[3] = rot[5] = rot[6] = rot[7] = 0.0; return(0); } } } } normq = sqrt(qsqr); q1 /= normq; q2 /= normq; q3 /= normq; q4 /= normq; a2 = q1 * q1; x2 = q2 * q2; y2 = q3 * q3; z2 = q4 * q4; xy = q2 * q3; az = q1 * q4; zx = q4 * q2; ay = q1 * q3; yz = q3 * q4; ax = q1 * q2; rot[0] = a2 + x2 - y2 - z2; rot[1] = 2 * (xy + az); rot[2] = 2 * (zx - ay); rot[3] = 2 * (xy - az); rot[4] = a2 - x2 + y2 - z2; rot[5] = 2 * (yz + ax); rot[6] = 2 * (zx + ay); rot[7] = 2 * (yz - ax); rot[8] = a2 - x2 - y2 + z2; return (1); } /* static void CenterCoords(double **coords, const int len, const double *weight) { int i; double xsum, ysum, zsum, wsum; double *x = coords[0], *y = coords[1], *z = coords[2]; xsum = ysum = zsum = 0.0; if (weight != NULL) { wsum = 0.0; for (i = 0; i < len; ++i) { xsum += weight[i] * x[i]; ysum += weight[i] * y[i]; zsum += weight[i] * z[i]; wsum += weight[i]; } xsum /= wsum; ysum /= wsum; zsum /= wsum; } else { for (i = 0; i < len; ++i) { xsum += x[i]; ysum += y[i]; zsum += z[i]; } xsum /= len; ysum /= len; zsum /= len; } for (i = 0; i < len; ++i) { x[i] -= xsum; y[i] -= ysum; z[i] -= zsum; } } */ double CalcRMSDRotationalMatrix(double **coords1, double **coords2, const int len, double *rot, const double *weight) { double A[9], rmsd; /* center the structures */ //CenterCoords(coords1, len, weight); //CenterCoords(coords2, len, weight); /* calculate the (weighted) inner product of two structures */ double E0 = InnerProduct(A, coords1, coords2, len, weight); /* calculate the RMSD & rotational matrix */ FastCalcRMSDAndRotation(rot, A, &rmsd, E0, len, -1); return rmsd; } theseus_src/qcprot.h000644 000765 000765 00000014366 12153671503 016213 0ustar00theobaltheobal000000 000000 /******************************************************************************* * -/_|:|_|_\- * * File: qcprot.h * * Function: Rapid calculation of the least-squares rotation using a * quaternion-based characteristic polynomial and * a cofactor matrix * * Author(s): Douglas L. Theobald * Department of Biochemistry * MS 009 * Brandeis University * 415 South St * Waltham, MA 02453 * USA * * dtheobald@brandeis.edu * * Pu Liu * Johnson & Johnson Pharmaceutical Research and Development, L.L.C. * 665 Stockton Drive * Exton, PA 19341 * USA * * pliu24@its.jnj.com * * * If you use this QCP rotation calculation method in a publication, please * reference: * * Douglas L. Theobald (2005) * "Rapid calculation of RMSD using a quaternion-based characteristic * polynomial." * Acta Crystallographica A 61(4):478-480. * * Pu Liu, Dmitris K. Agrafiotis, and Douglas L. Theobald (2009) * "Fast determination of the optimal rotational matrix for macromolecular * superpositions." * in press, Journal of Computational Chemistry * * * Copyright (c) 2009, Pu Liu and Douglas L. Theobald * All rights reserved. * * Redistribution and use in source and binary forms, with or without modification, are permitted * provided that the following conditions are met: * * * Redistributions of source code must retain the above copyright notice, this list of * conditions and the following disclaimer. * * Redistributions in binary form must reproduce the above copyright notice, this list * of conditions and the following disclaimer in the documentation and/or other materials * provided with the distribution. * * Neither the name of the nor the names of its contributors may be used to * endorse or promote products derived from this software without specific prior written * permission. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT * LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A * PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT * HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, * SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT * LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, * DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY * THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * * Source: started anew. * * Change History: * 2009/04/13 Started source * ******************************************************************************/ #include #include #include /* Calculate the RMSD & rotational matrix. Input: coords1 -- reference structure coords2 -- candidate structure len -- the size of the system weight -- the weight array of size len; set to NULL if not needed Output: rot[9] -- rotation matrix Return: RMSD value */ double CalcRMSDRotationalMatrix(double **coords1, double **coords2, const int len, double *rot, const double *weight); /* Calculate the inner product of two structures. If weight array is not NULL, calculate the weighted inner product. Input: coords1 -- reference structure coords2 -- candidate structure len -- the size of the system weight -- the weight array of size len: set to NULL if not needed Output: A[9] -- the inner product matrix Return: (G1 + G2) * 0.5; used as E0 in function 'FastCalcRMSDAndRotation' Warning: 1. You MUST center the structures, coords1 and coords2, before calling this function. 2. Please note how the structure coordinates are stored in the double **coords arrays. They are 3xN arrays, not Nx3 arrays as is also commonly used (where the x, y, z axes are interleaved). The difference is something like this for storage of a structure with 8 atoms: Nx3: xyzxyzxyzxyzxyzxyzxyzxyz 3xN: xxxxxxxxyyyyyyyyzzzzzzzz The functions can be easily modified, however, to accomodate any data format preference. I chose this format because it is readily used in vectorized functions (SIMD, Altivec, MMX, SSE2, etc.). */ //static double InnerProduct(double *A, double **coords1, double **coords2, const int len, const double *weight); /* Calculate the RMSD, and/or the optimal rotation matrix. Input: A[9] -- the inner product of two structures E0 -- (G1 + G2) * 0.5 len -- the size of the system minScore-- if( minScore > 0 && rmsd < minScore) then calculate only the rmsd; otherwise, calculate both the RMSD & the rotation matrix Output: rot[9] -- the rotation matrix in the order of xx, xy, xz, yx, yy, yz, zx, zy, zz rmsd -- the RMSD value Return: only the rmsd was calculated if < 0 both the RMSD & rotational matrix calculated if > 0 */ int FastCalcRMSDAndRotation(double *rot, double *A, double *rmsd, double E0, int len, double minScore); /* Center the coordinates. Warning: If you are doing a full superposition (the usual least squares way), you MUST center each structure first. That is, you must translate each structure so that its centroid is at the origin. You can use CenterCoords() for this. */ //static void CenterCoords(double **coords, const int len, const double *weight); theseus_src/QuarticHornFrag.c000644 000765 000765 00000060605 12153671503 017732 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "pdbStats.h" #include "pdbIO.h" #include "Embed.h" #include "DLTmath.h" #include "FragCds.h" #include "ProcGSLSVD.h" #include "QuarticHornFrag.h" /* Computes a 3x3 rotation matrix from a quaternion */ /* Based on Horn 1987, p. 641, section A8. */ /* Based on Kearsley 1989, the third equation on page 209, column 1. Kearsley premultiplies with the rotation, whereas I postmultiply, so below is the transpose of his. */ void QuatToRotmat(double **R, /* 3x3 rotation matrix */ const double *q) /* rotation eigenvector of Q, a 1x4 quaternion */ { double q0sqr, q1sqr, q2sqr, q3sqr; double q12, q03, q13, q02, q23, q01; q0sqr = q[0] * q[0]; q1sqr = q[1] * q[1]; q2sqr = q[2] * q[2]; q3sqr = q[3] * q[3]; q12 = q[1] * q[2]; q03 = q[0] * q[3]; q13 = q[1] * q[3]; q02 = q[0] * q[2]; q23 = q[2] * q[3]; q01 = q[0] * q[1]; R[1][0] = 2.0 * (q12 - q03); R[0][1] = 2.0 * (q12 + q03); R[2][0] = 2.0 * (q13 + q02); R[0][2] = 2.0 * (q13 - q02); R[2][1] = 2.0 * (q23 - q01); R[1][2] = 2.0 * (q23 + q01); R[0][0] = q0sqr + q1sqr - q2sqr - q3sqr; R[1][1] = q0sqr + q2sqr - q1sqr - q3sqr; R[2][2] = q0sqr + q3sqr - q1sqr - q2sqr; } /* Evaluates the Newton-Raphson correction for the Horn quartic. only 11 FLOPs */ static double eval_horn_NR_corrxn(const double *c, const double x) { double x2 = x*x; double b = (x2 + c[2])*x; double a = b + c[1]; return((a*x + c[0])/(2.0*x2*x + b + a)); } /* Newton-Raphson root finding */ static double QCProot(double *coeff, double guess, const double delta) { int i; double oldg; for (i = 0; i < 100; ++i) { oldg = guess; /* guess -= (eval_horn_quart(coeff, guess) / eval_horn_quart_deriv(coeff, guess)); */ guess -= eval_horn_NR_corrxn(coeff, guess); if (fabs(guess - oldg) < fabs(delta*guess)) return(guess); } fprintf(stderr, "\n\n WARNING: Newton-Raphson root-finding in \'QCProot()\' did not converge \n"); return(guess); // exit(EXIT_FAILURE); } /* evaluates the horn quartic for coefficients c and given x */ static double eval_horn_quart(double *c, double x) { return(((x*x+c[2])*x+c[1])*x+c[0]); } /* evaluates the derivative of the horn quartic for coefficients c and given x */ static double eval_horn_quart_deriv(double *c, double x) { return(2.0*(2.0*x*x + c[2])*x + c[1]); } /* evaluates the quartic for coefficients c and given x */ double eval_quart(double *c, double x) { return((((c[4]*x+c[3])*x+c[2])*x+c[1])*x+c[0]); } /* evaluates the derivative of the quartic for coefficients c and given x */ double eval_quart_deriv(double *c, double x) { return(((4.0*c[4]*x + 3.0*c[3])*x + 2.0*c[2])*x + c[1]); } /* Newton-Raphson root finding */ double horn_root(double *coeff, double guess, int n, double delta) { int i; double x, xold; i = 0; x = guess; while (i < n) { xold = x; x -= (eval_horn_quart(coeff, x) / eval_horn_quart_deriv(coeff, x)); if (fabs(x - xold) < delta) return(x); ++i; } fprintf(stderr, "\n\n ERROR21: newton-raphson root finding in \'root\' did not converge \n"); return(x); } void ComputeQuartHornFrag(const FragCds *frag1, const FragCds *frag2, double *coeff) { double Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz, Szz2, Syy2, Sxx2, Sxy2, Syz2, Sxz2, Syx2, Szy2, Szx2; double x1, x2, y1, y2, z1, z2; const double *fx1 = frag1->x, *fy1 = frag1->y, *fz1 = frag1->z, *fx2 = frag2->x, *fy2 = frag2->y, *fz2 = frag2->z; int i; Sxx = Sxy = Sxz = Syx = Syy = Syz = Szx = Szy = Szz = 0.0; for (i = 0; i < frag1->fraglen; ++i) { x1 = fx1[i]; y1 = fy1[i]; z1 = fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; Sxx += (x1 * x2); Sxy += (x1 * y2); Sxz += (x1 * z2); Syx += (y1 * x2); Syy += (y1 * y2); Syz += (y1 * z2); Szx += (z1 * x2); Szy += (z1 * y2); Szz += (z1 * z2); } Sxx2 = Sxx * Sxx; Syy2 = Syy * Syy; Szz2 = Szz * Szz; Sxy2 = Sxy * Sxy; Syz2 = Syz * Syz; Sxz2 = Sxz * Sxz; Syx2 = Syx * Syx; Szy2 = Szy * Szy; Szx2 = Szx * Szx; coeff[4] = 1.0; coeff[3] = 0.0; coeff[2] = -2.0 * (Sxx2 + Syy2 + Szz2 + Sxy2 + Syx2 + Sxz2 + Szx2 + Syz2 + Szy2); coeff[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); coeff[0] = mysquare(Sxy2 + Sxz2 - Syx2 - Szx2); coeff[0] += (+(Sxy+Syx)*(Syz-Szy)+(Sxz-Szx)*(Sxx-Syy-Szz)) * (-(Sxy-Syx)*(Syz+Szy)+(Sxz-Szx)*(Sxx+Syy-Szz)); coeff[0] += ((-Sxx2 + Syy2 + Syz2 + 2.0*Syz*Szy + Szy2 - 2.0*Syy*Szz + Szz2) * (-Sxx2 + Syy2 + Syz2 - 2.0*Syz*Szy + Szy2 + 2.0*Syy*Szz + Szz2)); coeff[0] += (-(Sxz+Szx)*(Syz-Szy)+(Sxy-Syx)*(Sxx-Syy-Szz)) * ((-Sxz+Szx)*(Syz+Szy)+(Sxy-Syx)*(Sxx-Syy+Szz)); coeff[0] += (-(Sxz+Szx)*(Syz+Szy)-(Sxy+Syx)*(Sxx+Syy-Szz)) * ((-Sxz+Szx)*(Syz-Szy)-(Sxy+Syx)*(Sxx+Syy+Szz)); coeff[0] += (+(Sxy+Syx)*(Syz+Szy)+(Sxz+Szx)*(Sxx-Syy+Szz)) * (-(Sxy-Syx)*(Syz-Szy)+(Sxz+Szx)*(Sxx+Syy+Szz)); } /* A lot of register variables, but this sort of thing scales very well with new and improved processors */ double CalcQuarticCoeffsPu2(const FragCds *frag1, const FragCds *frag2, const int len, double *coeff, const double innerprod, double *quat) { double Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz; double Szz2, Syy2, Sxx2, Sxy2, Syz2, Sxz2, Syx2, Szy2, Szx2, SyzSzymSyySzz2, Sxx2Syy2Szz2Syz2Szy2, Sxy2Sxz2Syx2Szx2, SxzpSzx, SyzpSzy, SxypSyx, SyzmSzy, SxzmSzx, SxymSyx, SxxpSyy, SxxmSyy; double x1, x2, y1, y2, z1, z2; const double *fx1 = frag1->x, *fy1 = frag1->y, *fz1 = frag1->z, *fx2 = frag2->x, *fy2 = frag2->y, *fz2 = frag2->z; int i; double lambdamax; double precision = 1e-7; Sxx = Sxy = Sxz = Syx = Syy = Syz = Szx = Szy = Szz = 0.0; for (i = 0; i < len; ++i) { x1 = fx1[i]; y1 = fy1[i]; z1 = fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; Sxx += (x1 * x2); Sxy += (x1 * y2); Sxz += (x1 * z2); Syx += (y1 * x2); Syy += (y1 * y2); Syz += (y1 * z2); Szx += (z1 * x2); Szy += (z1 * y2); Szz += (z1 * z2); } Sxx2 = Sxx * Sxx; Syy2 = Syy * Syy; Szz2 = Szz * Szz; Sxy2 = Sxy * Sxy; Syz2 = Syz * Syz; Sxz2 = Sxz * Sxz; Syx2 = Syx * Syx; Szy2 = Szy * Szy; Szx2 = Szx * Szx; SyzSzymSyySzz2 = 2.0*(Syz*Szy - Syy*Szz); Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2; /* coeff[4] = 1.0; */ /* coeff[3] = 0.0; */ coeff[2] = -2.0 * (Sxx2 + Syy2 + Szz2 + Sxy2 + Syx2 + Sxz2 + Szx2 + Syz2 + Szy2); coeff[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); SxzpSzx = Sxz+Szx; SyzpSzy = Syz+Szy; SxypSyx = Sxy+Syx; SyzmSzy = Syz-Szy; SxzmSzx = Sxz-Szx; SxymSyx = Sxy-Syx; SxxpSyy = Sxx+Syy; SxxmSyy = Sxx-Syy; Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2; coeff[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2 + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2) + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz)) + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz)); lambdamax = QCProot(coeff, 0.5 * innerprod, precision); /* Now calculate the optimal rotation from one row of the cofactor matrix */ double a11, a12, a13, a14, a21, a22, a23, a24; double a31, a32, a33, a34, a41, a42, a43, a44; a11 = SxxpSyy + Szz - lambdamax; a12 = SyzmSzy; a13 = -SxzmSzx; a14 = SxymSyx; a21 = SyzmSzy; a22 = SxxmSyy - Szz - lambdamax; a23 = SxypSyx; a24 = SxzpSzx; a31 = a13; a32 = a23; a33 = Syy - Sxx - Szz - lambdamax; a34 = SyzpSzy; a41 = a14; a42 = a24; a43 = a34; a44 = Szz - SxxpSyy - lambdamax; double a3344_4334 = a33 * a44 - a43 * a34; double a3244_4234 = a32 * a44 - a42 * a34; double a3243_4233 = a32 * a43 - a42 * a33; double a3143_4133 = a31 * a43 - a41 * a33; double a3144_4134 = a31 * a44 - a41 * a34; double a3142_4132 = a31 * a42 - a41 * a32; double q1 = a22*a3344_4334 - a23*a3244_4234 + a24*a3243_4233; double q2 = -a21*a3344_4334 + a23*a3144_4134 - a24*a3143_4133; double q3 = a21*a3244_4234 - a22*a3144_4134 + a24*a3142_4132; double q4 = -a21*a3243_4233 + a22*a3143_4133 - a23*a3142_4132; double dq = sqrt(q1*q1 + q2*q2 + q3*q3 + q4*q4); quat[0] = q1/dq; quat[1] = q2/dq; quat[2] = q3/dq; quat[3] = q4/dq; return(lambdamax); } /* A lot of register variables, but this sort of thing scales very well with new and improved processors */ /* This version has the conditional to test whether the row of the cofactor matrix is too small. It goes through all four rows if necessary to find one that is large enough to avoid floating point error. */ static double CalcQuarticCoeffsPu(const FragCds *frag1, const FragCds *frag2, const int len, double *coeff, const double innerprod, double *quat) { double Sxx, Sxy, Sxz, Syx, Syy, Syz, Szx, Szy, Szz; double Szz2, Syy2, Sxx2, Sxy2, Syz2, Sxz2, Syx2, Szy2, Szx2, SyzSzymSyySzz2, Sxx2Syy2Szz2Syz2Szy2, Sxy2Sxz2Syx2Szx2, SxzpSzx, SyzpSzy, SxypSyx, SyzmSzy, SxzmSzx, SxymSyx, SxxpSyy, SxxmSyy; double x1, x2, y1, y2, z1, z2; const double *fx1 = frag1->x, *fy1 = frag1->y, *fz1 = frag1->z, *fx2 = frag2->x, *fy2 = frag2->y, *fz2 = frag2->z; int i; double lambdamax; double precision = 1e-14; // double precision2 = 1e-7; Sxx = Sxy = Sxz = Syx = Syy = Syz = Szx = Szy = Szz = 0.0; for (i = 0; i < len; ++i) { x1 = fx1[i]; y1 = fy1[i]; z1 = fz1[i]; x2 = fx2[i]; y2 = fy2[i]; z2 = fz2[i]; Sxx += (x1 * x2); Sxy += (x1 * y2); Sxz += (x1 * z2); Syx += (y1 * x2); Syy += (y1 * y2); Syz += (y1 * z2); Szx += (z1 * x2); Szy += (z1 * y2); Szz += (z1 * z2); } Sxx2 = Sxx * Sxx; Syy2 = Syy * Syy; Szz2 = Szz * Szz; Sxy2 = Sxy * Sxy; Syz2 = Syz * Syz; Sxz2 = Sxz * Sxz; Syx2 = Syx * Syx; Szy2 = Szy * Szy; Szx2 = Szx * Szx; SyzSzymSyySzz2 = 2.0*(Syz*Szy - Syy*Szz); Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2; /* coeff[4] = 1.0; */ /* coeff[3] = 0.0; */ coeff[2] = -2.0 * (Sxx2 + Syy2 + Szz2 + Sxy2 + Syx2 + Sxz2 + Szx2 + Syz2 + Szy2); coeff[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); SxzpSzx = Sxz+Szx; SyzpSzy = Syz+Szy; SxypSyx = Sxy+Syx; SyzmSzy = Syz-Szy; SxzmSzx = Sxz-Szx; SxymSyx = Sxy-Syx; SxxpSyy = Sxx+Syy; SxxmSyy = Sxx-Syy; Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2; coeff[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2 + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2) + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz)) + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz)) + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz)); lambdamax = QCProot(coeff, 0.5 * innerprod, precision); /* Now calculate the optimal rotation from one row of the cofactor matrix */ double a11, a12, a13, a14, a21, a22, a23, a24; double a31, a32, a33, a34, a41, a42, a43, a44; a11 = SxxpSyy + Szz - lambdamax; a12 = SyzmSzy; a13 = -SxzmSzx; a14 = SxymSyx; a21 = SyzmSzy; a22 = SxxmSyy - Szz - lambdamax; a23 = SxypSyx; a24 = SxzpSzx; a31 = a13; a32 = a23; a33 = Syy - Sxx - Szz - lambdamax; a34 = SyzpSzy; a41 = a14; a42 = a24; a43 = a34; a44 = Szz - SxxpSyy - lambdamax; double a3344_4334 = a33 * a44 - a43 * a34; double a3244_4234 = a32 * a44 - a42 * a34; double a3243_4233 = a32 * a43 - a42 * a33; double a3143_4133 = a31 * a43 - a41 * a33; double a3144_4134 = a31 * a44 - a41 * a34; double a3142_4132 = a31 * a42 - a41 * a32; double q1 = a22*a3344_4334 - a23*a3244_4234 + a24*a3243_4233; double q2 = -a21*a3344_4334 + a23*a3144_4134 - a24*a3143_4133; double q3 = a21*a3244_4234 - a22*a3144_4134 + a24*a3142_4132; double q4 = -a21*a3243_4233 + a22*a3143_4133 - a23*a3142_4132; /* q1 += a12*a3344_4334 - a13*a3244_4234 + a14*a3243_4233; */ /* q2 += -a11*a3344_4334 + a13*a3144_4134 - a14*a3143_4133; */ /* q3 += a11*a3244_4234 - a12*a3144_4134 + a14*a3142_4132; */ /* q4 += -a11*a3243_4233 + a12*a3143_4133 - a13*a3142_4132; */ /* */ /* double a1324_1423 = a13 * a24 - a14 * a23, a1224_1422 = a12 * a24 - a14 * a22; */ /* double a1223_1322 = a12 * a23 - a13 * a22, a1124_1421 = a11 * a24 - a14 * a21; */ /* double a1123_1321 = a11 * a23 - a13 * a21, a1122_1221 = a11 * a22 - a12 * a21; */ /* */ /* q1 += a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322; */ /* q2 += -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321; */ /* q3 += a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221; */ /* q4 += -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221; */ /* */ /* q1 += a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322; */ /* q2 += -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321; */ /* q3 += a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221; */ /* q4 += -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221; */ double qsqr = q1*q1 + q2 *q2 + q3*q3+q4*q4; if (qsqr < precision) { q1 = a12*a3344_4334 - a13*a3244_4234 + a14*a3243_4233; q2 = -a11*a3344_4334 + a13*a3144_4134 - a14*a3143_4133; q3 = a11*a3244_4234 - a12*a3144_4134 + a14*a3142_4132; q4 = -a11*a3243_4233 + a12*a3143_4133 - a13*a3142_4132; qsqr = q1*q1 + q2 *q2 + q3*q3+q4*q4; if (qsqr < precision) { double a1324_1423 = a13 * a24 - a14 * a23, a1224_1422 = a12 * a24 - a14 * a22; double a1223_1322 = a12 * a23 - a13 * a22, a1124_1421 = a11 * a24 - a14 * a21; double a1123_1321 = a11 * a23 - a13 * a21, a1122_1221 = a11 * a22 - a12 * a21; q1 = a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322; q2 = -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321; q3 = a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221; q4 = -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221; qsqr = q1*q1 + q2 *q2 + q3*q3+q4*q4; if (qsqr < precision) { q1 = a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322; q2 = -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321; q3 = a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221; q4 = -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221; qsqr = q1*q1 + q2 *q2 + q3*q3 + q4*q4; } } } double dq = sqrt(qsqr); quat[0] = q1/dq; quat[1] = q2/dq; quat[2] = q3/dq; quat[3] = q4/dq; return(lambdamax); } static void RotMatToQuaternion(const double **rot, double *quat) { double trace, s, w, x, y, z; /* convert to quaternion */ trace = rot[0][0] + rot[1][1] + rot[2][2] + 1.0; if( trace > FLT_EPSILON ) { s = 0.5 / sqrt(trace); w = 0.25 / s; x = ( rot[2][1] - rot[1][2] ) * s; y = ( rot[0][2] - rot[2][0] ) * s; z = ( rot[1][0] - rot[0][1] ) * s; } else { if (rot[0][0] > rot[1][1] && rot[0][0] > rot[2][2]) { s = 2.0 * sqrt( 1.0 + rot[0][0] - rot[1][1] - rot[2][2]); x = 0.25 * s; y = (rot[0][1] + rot[1][0] ) / s; z = (rot[0][2] + rot[2][0] ) / s; w = (rot[1][2] - rot[2][1] ) / s; } else if (rot[1][1] > rot[2][2]) { s = 2.0 * sqrt(1.0 + rot[1][1] - rot[0][0] - rot[2][2]); x = (rot[0][1] + rot[1][0] ) / s; y = 0.25 * s; z = (rot[1][2] + rot[2][1] ) / s; w = (rot[0][2] - rot[2][0] ) / s; } else { s = 2.0 * sqrt(1.0 + rot[2][2] - rot[0][0] - rot[1][1]); x = (rot[0][2] + rot[2][0] ) / s; y = (rot[1][2] + rot[2][1] ) / s; z = 0.25 * s; w = (rot[0][1] - rot[1][0] ) / s; } } quat[0] = -w; quat[1] = x; quat[2] = y; quat[3] = z; } /* returns the sum of the deviations rmsd = sqrt(sum_dev/atom_num) */ double QuarticHornFrag(const FragCds *frag1, const FragCds *frag2, double *coeff) { double frag1_radgyr; double frag2_radgyr; double rmsd2, lambdamax; // int n = 1000; frag1_radgyr = RadGyrSqrFrag(frag1); frag2_radgyr = RadGyrSqrFrag(frag2); double *quat = malloc(4 * sizeof(double)); double **rotmat = MatAlloc(3, 3); lambdamax = CalcQuarticCoeffsPu(frag1, frag2, frag1->fraglen, coeff, frag1_radgyr + frag2_radgyr, quat); rmsd2 = (frag1_radgyr + frag2_radgyr) - (2.0 * lambdamax); printf("\n% -14.6e % -14.6e % -14.6e % -14.6e", quat[0], quat[1], quat[2], quat[3]); QuatToRotmat(rotmat, quat); Mat3Print(rotmat); double **Rmat = MatAlloc(3, 3); double **Umat = MatAlloc(3, 3); double **VTmat = MatAlloc(3, 3); double *sigma = malloc(3 * sizeof(double)); double **rotmat2 = MatAlloc(3, 3); ProcGSLSVDFrag(frag1, frag2, rotmat2, Rmat, Umat, VTmat, sigma); RotMatToQuaternion((const double **) rotmat2, quat); printf("\n% -14.6e % -14.6e % -14.6e % -14.6e", quat[0], quat[1], quat[2], quat[3]); Mat3Print(rotmat2); if (Mat3Eq((const double **) rotmat, (const double **) rotmat2, 1e-8) == 0) printf("\n Not equal\n"); MatDestroy(&rotmat); MatDestroy(&rotmat2); MatDestroy(&Umat); MatDestroy(&Rmat); MatDestroy(&VTmat); free(sigma); free(quat); //ComputeQuartHornFrag(frag1, frag2, coeff); //rmsd2 = horn_root(coeff, ((frag1_radgyr + frag2_radgyr) / 2.0), n, 1e-6); //rmsd2 = (frag1_radgyr + frag2_radgyr) - (2.0 * rmsd2); return (rmsd2); } #include "FragCds.h" void FragDistPu(CdsArray *cdsA, int fraglen, int center_ca, int pu) { int coord1, coord2; int i, k, offset, tmp, num, count; FragCds *frag1 = NULL, *frag2 = NULL; double *coeff = NULL; double var; FILE *distfile = NULL, *distfile2 = NULL; double biggest; double *array = NULL; double **Rmat = MatAlloc(3, 3); double **Umat = MatAlloc(3, 3); double **VTmat = MatAlloc(3, 3); double *sigma = malloc(3 * sizeof(double)); double **rotmat2 = MatAlloc(3, 3); double *quat = malloc(4 * sizeof(double)); double **rotmat = MatAlloc(3, 3); double frag1_radgyr; double frag2_radgyr; double rmsd2, lambdamax; // int n = 1000; clock_t start_time, end_time; // unsigned long seed = (unsigned long) time(NULL); distfile = fopen("frags_dist.txt", "w"); distfile2 = fopen("frags_dist2.txt", "w"); coeff = (double *) calloc(5, sizeof(double)); frag1 = FragCdsAlloc(fraglen); frag2 = FragCdsAlloc(fraglen); offset = (fraglen - 1) / 2; num = cdsA->vlen * cdsA->cnum * (cdsA->cnum - 1) / 2; array = (double *) calloc(num, sizeof(double)); start_time = clock(); biggest = 0.0; count = 0; for (coord1 = 0; coord1 < cdsA->cnum; ++coord1) { for (coord2 = coord1 + 1; coord2 < cdsA->cnum; ++coord2) { for (i = offset; i < cdsA->vlen - offset; ++i) { for (k = 0; k < fraglen; ++k) { tmp = i + k - offset; frag1->x[k] = cdsA->cds[coord1]->x[tmp]; frag1->y[k] = cdsA->cds[coord1]->y[tmp]; frag1->z[k] = cdsA->cds[coord1]->z[tmp]; frag2->x[k] = cdsA->cds[coord2]->x[tmp]; frag2->y[k] = cdsA->cds[coord2]->y[tmp]; frag2->z[k] = cdsA->cds[coord2]->z[tmp]; } if (center_ca == 1) { CenterFragCA(frag1); CenterFragCA(frag2); } else if (center_ca == 2) { CenterFrag(frag1); CenterFrag(frag2); } //var = QuarticHornFrag((const FragCds *) frag1, (const FragCds *) frag2, coeff); if (pu == 1) { frag1_radgyr = RadGyrSqrFrag(frag1); frag2_radgyr = RadGyrSqrFrag(frag2); lambdamax = CalcQuarticCoeffsPu(frag1, frag2, frag1->fraglen, coeff, frag1_radgyr + frag2_radgyr, quat); rmsd2 = (frag1_radgyr + frag2_radgyr) - (2.0 * lambdamax); //var = KabschFrag(frag1, frag2, rotmat2, Rmat, Umat, VTmat, sigma); var = ProcGSLSVDFrag(frag1, frag2, rotmat2, Rmat, Umat, VTmat, sigma); printf("\nQCP rmsd = %e %e\n", sqrt(rmsd2/fraglen), sqrt(var/fraglen)); QuatToRotmat(rotmat, quat); } else { // printf("\n% -14.6e % -14.6e % -14.6e % -14.6e", quat[0], quat[1], quat[2], quat[3]); // Mat3Print(rotmat); var = ProcGSLSVDFrag(frag1, frag2, rotmat2, Rmat, Umat, VTmat, sigma); //var = KabschFrag(frag1, frag2, rotmat2, Rmat, Umat, VTmat, sigma); //var = ProcJacobiSVDFrag(frag1, frag2, rotmat2, Rmat, Umat, VTmat, sigma); //RotMatToQuaternion((const double **) rotmat2, quat); // printf("\n% -14.6e % -14.6e % -14.6e % -14.6e", quat[0], quat[1], quat[2], quat[3]); // Mat3Print(rotmat2); } // if (Mat3Eq((const double **) rotmat, (const double **) rotmat2, 1e-8) == 0) // { // printf("\n Not equal\n"); // Mat3Print(rotmat); // Mat3Print(rotmat2); // } // fprintf(distfile, "%-16.8e \n", var); // fprintf(distfile2, "%-16.8e \n", sqrt(var)); // if (var > biggest) // biggest = var; // array[count] = sqrt(var); ++count; } } } end_time = clock(); double milliseconds = (double) (end_time - start_time) / ((double) CLOCKS_PER_SEC * 0.001); printf( "\n milliseconds: %-16.8e -- iters = %d \n", milliseconds, count); MatDestroy(&rotmat); MatDestroy(&rotmat2); MatDestroy(&Umat); MatDestroy(&Rmat); MatDestroy(&VTmat); free(sigma); free(quat); FragCdsFree(&frag1); FragCdsFree(&frag2); free(coeff); fclose(distfile); fclose(distfile2); free(array); exit(EXIT_SUCCESS); } theseus_src/QuarticHornFrag.h000644 000765 000765 00000002301 12153671503 017724 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef QUARTICHORN_SEEN #define QUARTICHORN_SEEN #include "FragCds.h" #include "Cds.h" void ComputeQuartHornFrag(const FragCds *cds1, const FragCds *cds2, double *coeff); double QuarticHornFrag(const FragCds *cds1, const FragCds *cds2, double *coeff); void FragDistPu(CdsArray *cdsA, int fraglen, int center_ca, int pu); #endif theseus_src/RandCds.c000644 000765 000765 00000076373 12153671503 016222 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTutils.h" #include "pdbStats.h" #include "pdbUtils.h" #include "pdbMalloc.h" #include "Cds.h" #include "PDBCds.h" #include "pdbIO.h" #include "Embed.h" #include "CovMat.h" #include "Error.h" #include "distfit.h" #include "DLTmath.h" #include "internmat.h" #include "RandCds.h" #include "termcol.h" #include #include static void RandFillMat(double **mat, int rows, int cols, int randmeth, double b, double c, double d, const gsl_rng *r2); // static double // wrap_0_2PI(double x) // { // while(x < 0.0) // x += 2.0*MY_PI; // // while(x > 2.0*MY_PI) // x -= 2.0*MY_PI; // // return(x); // } static double normal_dev3(const double mean, const double var, const gsl_rng *r2) { double fac, r, v1, v2; do { v1 = 2.0 * gsl_rng_uniform(r2) - 1.0; v2 = 2.0 * gsl_rng_uniform(r2) - 1.0; r = v1*v1 + v2*v2; } while (r >= 1.0); fac = sqrt(-2.0 * log(r) / r); return (v2 * fac * sqrt(var) + mean); } /*======================================================================* * R A N D _ R O T A T I O N Author: Jim Arvo, 1991 * * http://www.ics.uci.edu/~arvo/code/rotate.c * * * * This routine maps three values (x[0], x[1], x[2]) in the range * * [0,1] into a 3x3 rotation matrix M. Uniformly distributed random * * variables x0, x1, and x2 create uniformly distributed random * * rotation matrices. To create small uniformly distributed * * "perturbations", supply samples in the following ranges * * * * x[0] in [ 0, d ] * * x[1] in [ 0, 1 ] * * x[2] in [ 0, d ] * * * * where 0 < d < 1 controls the size of the perturbation. Any of the * * random variables may be stratified (or "jittered") for a slightly * * more even distribution. * * * *======================================================================*/ void rand_rotation(const double *x, double **M) { const double theta = x[0] * 2.0 * MY_PI; /* Rotation about the pole (Z). */ const double phi = x[1] * 2.0 * MY_PI; /* For direction of pole deflection. */ const double z = x[2] * 2.0; /* For magnitude of pole deflection. */ /* Compute a vector V used for distributing points over the sphere */ /* via the reflection I - V Transpose(V). This formulation of V */ /* will guarantee that if x[1] and x[2] are uniformly distributed, */ /* the reflected points will be uniform on the sphere. Note that V */ /* has length sqrt(2) to eliminate the 2 in the Householder matrix. */ const double r = sqrt(z); const double Vx = sin(phi) * r; const double Vy = cos(phi) * r; const double Vz = sqrt(2.0 - z); /* Compute the row vector S = Transpose(V) * R, where R is a simple */ /* rotation by theta about the z-axis. No need to compute Sz since */ /* it's just Vz. */ const double st = sin(theta); const double ct = cos(theta); const double Sx = Vx * ct - Vy * st; const double Sy = Vx * st + Vy * ct; /* Construct the rotation matrix ( V Transpose(V) - I ) R, which */ /* is equivalent to V S - R. */ M[0][0] = Vx * Sx - ct; M[0][1] = Vx * Sy - st; M[0][2] = Vx * Vz; M[1][0] = Vy * Sx + st; M[1][1] = Vy * Sy - ct; M[1][2] = Vy * Vz; M[2][0] = Vz * Sx; M[2][1] = Vz * Sy; M[2][2] = 1.0 - z; /* This equals Vz * Vz - 1.0 */ /* VerifyRotMat(M, 1e-12); */ } /*not work, not uniform*/ void myrand_rotation(const double *x, double **M) { const double alph = x[0] * 2.0 * MY_PI; const double beta = x[1] * 2.0 * MY_PI; const double gamm = x[2] * 2.0 * MY_PI; const double calph = cos(alph); const double cbeta = cos(beta); const double cgamm = cos(gamm); const double salph = sin(alph); const double sbeta = sin(beta); const double sgamm = sin(gamm); M[0][0] = calph*cbeta*cgamm - salph*sgamm; M[0][1] = -calph*cbeta*sgamm - salph*cgamm; M[0][2] = calph*sbeta; M[1][0] = salph*cbeta*cgamm + calph*sgamm; M[1][1] = -salph*cbeta*sgamm + calph*cgamm; M[1][2] = salph*sbeta; M[2][0] = -sbeta*cgamm; M[2][1] = sbeta*sgamm; M[2][2] = cbeta; /* VerifyRotMat(M, 1e-12); */ } /* does not work, not uniform */ void myrand_rotation_polar(const double *x, double **M) { const double ome = x[0] * 2.0*MY_PI; const double phi = x[1] * 1.0*MY_PI; const double kap = x[2] * 1.0*MY_PI; const double come = cos(ome); const double cphi = cos(phi); const double ckap = cos(kap); const double some = sin(ome); const double sphi = sin(phi); const double skap = sin(kap); const double l = some*cphi; const double m = some*sphi; const double n = come; M[0][0] = l*l + (m*m + n*n)*ckap; M[0][1] = l*m*(1-ckap) - n*skap; M[0][2] = n*l*(1-ckap) + m*skap; M[1][0] = l*m*(1-ckap) + n*skap; M[1][1] = m*m + (n*n + l*l)*ckap; M[1][2] = m*n*(1-ckap) - l*skap; M[2][0] = n*l*(1-ckap) - m*skap;; M[2][1] = m*n*(1-ckap) + l*skap; M[2][2] = n*n + (l*l + m*m) * ckap; /* VerifyRotMat(M, 1e-12); */ } void rand_translation(double *x, double var, const gsl_rng *r2) { int i; for (i = 0; i < 3; ++i) x[i] = normal_dev3(0.0, var, r2); } void RandRotCdsArray(CdsArray *cdsA, const gsl_rng *r2) { double randx[3]; double **rotmat = MatAlloc(3, 3); int i; /* #include "vonmises_dist.h" */ /* #include "uniform_dist.h" */ for (i = 0; i < cdsA->cnum; ++i) { randx[0] = gsl_rng_uniform(r2); randx[1] = gsl_rng_uniform(r2); randx[2] = gsl_rng_uniform(r2); /* randx[0] = vonmises_dev(MY_PI, 10.0)/(2.0 * MY_PI); */ /* randx[1] = vonmises_dev(MY_PI, 10.0)/(2.0 * MY_PI); */ /* randx[2] = vonmises_dev(MY_PI, 10.0)/(2.0 * MY_PI); */ rand_rotation(&randx[0], rotmat); /* printf("\n rand mat %4d:", i+1); */ /* Mat3Print(rotmat); */ RotateCdsIp(cdsA->cds[i], (const double **) rotmat); } MatDestroy(&rotmat); } void RandTransCdsArray(CdsArray *cdsA, const double var, const gsl_rng *r2) { int i; for (i = 0; i < cdsA->cnum; ++i) { rand_translation(cdsA->cds[i]->center, var, r2); /* printf("\n% 8.3f\n% 8.3f\n% 8.3f", */ /* cdsA->cds[i]->center[0], */ /* cdsA->cds[i]->center[1], */ /* cdsA->cds[i]->center[2]); */ ApplyCenterIp(cdsA->cds[i]); } } double thirdOpoly_dev(const double b, const double c, const double d, const gsl_rng *r2) { double x; x = normal_dev(0.0, 1.0, r2); return(((d*x + c)*x + b)*x - c); } int quadratic_solver(const double a, const double b, const double c, double *x1, double *x2) { double d; d = b*b - 4.0*a*c; if (d >= 0.0) { *x1 = (-b + sqrt(d)) / (2.0 * a); *x2 = (-b - sqrt(d)) / (2.0 * a); /* printf ("\nx1=%f\nx2=%f", *x1, *x2); */ return(1); } else return(0); /* else */ /* { */ /* re = -b / (2. * a); */ /* im = fabs (sqrt (-d) / (2. * a)); */ /* printf ("\nx1=%f-%f*i\nx2=%f+%f*i", re, im, re, im); */ /* } */ } void RandCds(CdsArray *cdsA, const gsl_rng *r2) { int i, j, k, m, protlen = cdsA->vlen; double **covmat = MatAlloc(protlen, protlen); double *p = calloc(protlen, sizeof(double)); double **randv = MatAlloc(protlen, 3), **randn = MatAlloc(protlen, 3); double *diag = malloc(protlen * sizeof(double)); Cds **cds = cdsA->cds; Cds *mcds = cdsA->cds[0]; double scale = 1.0; // for (i = 0; i < protlen; ++i) // for (j = 0; j < protlen; ++j) // if (i != j) // covmat[i][j] = uniform_dev(-1.0, 1.0); // for (i = 0; i < protlen; ++i) // covmat[i][i] = 1.0; // for (i = 0; i < protlen; ++i) // covmat[i][i] = internmat[i][i]; memcpy(covmat[0], internmat[0], protlen * protlen * sizeof(double)); for (i = 0; i < protlen; ++i) diag[i] = covmat[i][i]; //diag[i] = invgamma_dev(cdsA->algo->param[0], cdsA->algo->param[1]); CovMat2CorMat(covmat, protlen); /* for (i = 0; i < protlen; ++i) */ /* printf("%-3d %f\n", i+1, covmat[i][i]); */ // for (i = 0; i < protlen; ++i) // diag[i] = invgamma_dev(cdsA->algo->param[0], cdsA->algo->param[1]); PrintCovMatGnuPlot((const double **) covmat, protlen, mystrcat(cdsA->algo->rootname, "_cor.mat")); for (i = 0; i < protlen; ++i) printf("%-3d %f\n", i+1, diag[i]); CenMass(mcds); ApplyCenterIp(mcds); if (mcds->innerprod == NULL) mcds->innerprod = MatAlloc(protlen, protlen); CdsInnerProd(mcds); PrintCovMatGnuPlot((const double **) mcds->innerprod, protlen, mystrcat(cdsA->algo->rootname, "_mean.mat")); /* LAPACK dpotrf calculates the Cholesky decomposition, here upper triangular */ //dpotrf_opt_dest(covmat, protlen); CholeskyGSLDest(covmat, protlen); MatPrint(covmat, protlen); for (i = cdsA->cnum - 1; i >=0; --i) { RandFillMat(randn, protlen, 3, cdsA->algo->random, 0, 0, 0, r2); memset(&randv[0][0], 0, protlen * 3 * sizeof(double)); for (m = 0; m < 3; ++m) for (j = 0; j < protlen; ++j) for (k = 0; k < protlen; ++k) /* because covmat is upper diagonal, lower is all zeros */ randv[j][m] += covmat[k][j] * randn[k][m]; /* for (j = 0; j < protlen; ++j) */ /* fprintf(fp, "\n %-4d % 11f % 11f % 11f", j+1, randv[j][0], randv[j][1], randv[j][2]); */ for (j = 0; j < protlen; ++j) { scale = RandScale(diag[j], cdsA->algo->random, 0, 0); /* printf("\n%d %f", j, scale); */ cds[i]->x[j] = mcds->x[j] + randv[j][0] * scale; cds[i]->y[j] = mcds->y[j] + randv[j][1] * scale; cds[i]->z[j] = mcds->z[j] + randv[j][2] * scale; /* if (j == 0) */ /* printf("\n%-3d % 8.3f % 8.3f % 8.3f", */ /* i, cds[i]->x[j], cds[i]->y[j], cds[i]->z[j]); */ } } /* fclose(fp); */ MatDestroy(&covmat); MatDestroy(&randn); MatDestroy(&randv); free(p); free(diag); } void RandCds_2sdf_old(CdsArray *cdsA, gsl_rng *r2) { int i, j, k, m, protlen = cdsA->vlen; double **covmat = MatAlloc(protlen, protlen); double *p = calloc(protlen, sizeof(double)); double **randv = MatAlloc(protlen, 3), **randn = MatAlloc(protlen, 3); double *diag = malloc(protlen * sizeof(double)); double *invdiag = malloc(protlen * sizeof(double)); double a, b, c, d, sum/* , smallest */; double B, /* C, */D; Cds **cds = cdsA->cds; Cds *mcds = cdsA->cds[0]; double axes[3]; double axes_sqrt[3]; /* FILE *fp; */ double x1 = 0.0, x2 = 0.0, scale = 1.0; sum = 0.0; for (i = 0; i < 3; ++i) sum += cdsA->algo->raxes[i]; sum /= 3.0; for (i = 0; i < 3; ++i) cdsA->algo->raxes[i] /= sum; printf(" axes vars: %f %f %f\n", cdsA->algo->raxes[0], cdsA->algo->raxes[1], cdsA->algo->raxes[2]); for (i = 0; i < 3; ++i) axes_sqrt[i] = sqrt(cdsA->algo->raxes[i]); for (i = 0; i < 3; ++i) axes[i] = cdsA->algo->raxes[i]; /* B = 0.7480208079921; */ B = 0.2; a = 15.0; b = 6.0 * B; c = B*B - 1.0; quadratic_solver(a, b, c, &x1, &x2); /* C = 0.0; */ D = x1; /* B = 0.90297659829926; */ /* C = 0.0; */ /* D = 0.03135645239684; */ b = B, /* C = c, */d = D; /* CalcCovMat(cdsA); */ memcpy(covmat[0], internmat[0], protlen * protlen * sizeof(double)); /* for (i = 0; i < protlen; ++i) */ /* for (j = 0; j < protlen; ++j) */ /* covmat[i][j] = internmat[i][j]; */ /* double *evals = malloc(protlen * sizeof(double)); */ /* double **evecs = MatAlloc(protlen, protlen); */ /* eigensym((const double **) covmat, evals, evecs, protlen); */ /* for (i = 0; i < protlen; ++i) */ /* printf("%3d eval:%f\n", i, evals[i]); */ /* */ /* RevVecIp(&simevals[0], protlen); */ /* EigenReconSym(covmat, (const double **) evecs, (const double *) &simevals[0], protlen); */ /* smallest = DBL_MAX; */ /* for (i = 0; i < protlen; ++i) */ /* { */ /* for (j = 0; j < protlen; ++j) */ /* { */ /* if (smallest > covmat[i][j]) */ /* smallest = covmat[i][j]; */ /* } */ /* } */ /* */ /* printf("\n\n-> smallest cov %f\n", smallest); */ /* write_C_mat(covmat, protlen); */ /* for (i = 0; i < protlen; ++i) */ /* covmat[i][i] = 3.0; */ // for (i = 0; i < protlen; ++i) // for (j = 0; j < protlen; ++j) // if (i != j) // covmat[i][j] = uniform_dev(-1.0, 1.0); // for (i = 0; i < protlen; ++i) // covmat[i][i] = 1.0; /* for (i = 0; i < protlen; ++i) */ /* printf("%-3d %f\n", i+1, covmat[i][i]); */ /* for (i = 0; i < protlen; ++i) */ /* diag[i] = covmat[i][i]; */ /* memcpy(diag, simevals2, protlen *sizeof(double)); */ // for (i = 0; i < protlen; ++i) // { // /* diag[i] = covmat[i][i] = invgamma_dev(3.468e-03, 3.779e-01); */ // diag[i] = invgamma_dev(cdsA->algo->param[0], cdsA->algo->param[1]); // } // CorMat2CovMat(covmat, diag, protlen); /* for (i = 0; i < protlen; ++i) */ /* for (j = 0; j < protlen; ++j) */ /* covmat[i][j] = internmat[i][j]; */ /* make covmat diagonal */ for (i = 0; i < protlen; ++i) for (j = 0; j < protlen; ++j) if (i != j) covmat[i][j] = 0.0; for (i = 0; i < protlen; ++i) diag[i] = covmat[i][i]; PrintCovMatGnuPlot((const double **) covmat, protlen, mystrcat(cdsA->algo->rootname, "_cov.mat")); for (i = 0; i < protlen; ++i) printf("%-3d %f\n", i+1, diag[i]); /* for (i = 0; i < protlen; ++i) */ /* covmat[i][i] = diag[i]; */ /* if (cdsA->WtMat == NULL) */ /* cdsA->WtMat = MatAlloc(protlen, protlen); */ /* */ /* CenMassCov(mcds, (const double **) cdsA->WtMat); */ /* ApplyCenterIp(mcds); */ for (i = 0; i < protlen; ++i) invdiag[i] = 1.0 / diag[i]; CenMass(mcds); ApplyCenterIp(mcds); if (mcds->innerprod == NULL) mcds->innerprod = MatAlloc(protlen, protlen); CdsInnerProd(mcds); PrintCovMatGnuPlot((const double **) mcds->innerprod, protlen, mystrcat(cdsA->algo->rootname, "_mean.mat")); sum = 0.0; for (i = 0; i < protlen; ++i) sum += (1.0 / (diag[i]*axes[0]) + 1.0 / (diag[i]*axes[1]) + 1.0 / (diag[i]*axes[2])); printf("\n\n-> sum: %f sigma^2: %f sigma: %f\n", sum/3, 3*protlen/sum, sqrt(3*protlen/sum)); /* MatInvLAPACK(covmat, covmat, protlen); */ /* */ /* sum = 0.0; */ /* for (i = 0; i < protlen; ++i) */ /* for (j = 0; j < protlen; ++j) */ /* sum += (covmat[i][j]); */ /* */ /* printf("\n\n-> sigma^2: %f sigma: %f\n", protlen /sum, sqrt(protlen/sum)); */ /* memcpy(covmat[0], internmat[0], protlen * protlen * sizeof(double)); */ /* double **invmat = MatAlloc(protlen, protlen); */ /* pseudoinv_sym(covmat, invmat, protlen, 1e-12); */ /* */ /* PrintCovMatGnuPlot((const double **) invmat, protlen, "invcov.mat"); */ /* PrintCovMatGnuPlot((const double **) covmat, protlen, "cov.mat"); */ /* */ CovMat2CorMat(covmat, protlen); /* write_C_mat((const double **)covmat, protlen, 6, 10); */ /* for (i = 0; i < protlen; ++i) */ /* for (j = 0; j < protlen; ++j) */ /* printf("\n% 12d % 12d % 12.8f", i+1, j+1, covmat[i][j]); */ /* PrintCovMatGnuPlot((const double **) covmat, protlen, "corr.mat"); */ /* */ /* FILE *fp2 = fopen("intdist.mat", "w"); */ /* for (i = 0; i < protlen; ++i) */ /* { */ /* fprintf(fp2, "\n"); */ /* for (j = 0; j < protlen; ++j) */ /* fprintf(fp2, "% 12.8f\t", */ /* exp(-0.1*CdsDist(cds[0], i, cds[0], j))); */ /* } */ /* fprintf(fp2, "\n"); */ /* fclose(fp2); */ /* LAPACK dpotrf calculates the Cholesky decomposition, here upper triangular */ //dpotrf_opt_dest(covmat, protlen); CholeskyGSLDest(covmat, protlen); /* write_C_mat((const double **) covmat, protlen, 6, 10); */ printf(" true axes sqrt: %f %f %f\n", axes_sqrt[0], axes_sqrt[1], axes_sqrt[2]); /* fp = fopen("rand.txt", "w"); */ for (i = cdsA->cnum - 1; i >=0; --i) { RandFillMat(randn, protlen, 3, cdsA->algo->random, b, c, d, r2); memset(&randv[0][0], 0, protlen * 3 * sizeof(double)); for (m = 0; m < 3; ++m) for (j = 0; j < protlen; ++j) for (k = 0; k < protlen; ++k) /* because covmat is upper diagonal, lower is all zeros */ randv[j][m] += covmat[k][j] * randn[k][m]; /* for (j = 0; j < protlen; ++j) */ /* fprintf(fp, "\n %-4d % 11f % 11f % 11f", j+1, randv[j][0], randv[j][1], randv[j][2]); */ for (j = 0; j < protlen; ++j) { scale = RandScale(diag[j], cdsA->algo->random, a, b); /* printf("\n%d %f", j, scale); */ cds[i]->x[j] = mcds->x[j] + randv[j][0] * scale * axes_sqrt[0]; cds[i]->y[j] = mcds->y[j] + randv[j][1] * scale * axes_sqrt[1]; cds[i]->z[j] = mcds->z[j] + randv[j][2] * scale * axes_sqrt[2]; /* if (j == 0) */ /* printf("\n%-3d % 8.3f % 8.3f % 8.3f", */ /* i, cds[i]->x[j], cds[i]->y[j], cds[i]->z[j]); */ } } /* fclose(fp); */ MatDestroy(&covmat); MatDestroy(&randn); MatDestroy(&randv); free(p); free(diag); } void RandCds_2sdf(CdsArray *cdsA, gsl_rng *r2) { int i, j, protlen = cdsA->vlen; double *diag = malloc(protlen * sizeof(double)); double *invdiag = malloc(protlen * sizeof(double)); Cds **cds = cdsA->cds; Cds *mcds = cdsA->cds[0]; for (i = 0; i < protlen; ++i) diag[i] = internmat[i][i]; for (i = 0; i < protlen; ++i) diag[i] = 20.0; for (i = 0; i < protlen; ++i) printf("%-3d %f\n", i+1, diag[i]); for (i = 0; i < protlen; ++i) invdiag[i] = 1.0 / diag[i]; CenMass(mcds); ApplyCenterIp(mcds); CalcCdsPrincAxes(mcds, mcds->matrix); Mat3TransposeIp(mcds->matrix); RotateCdsIp(mcds, (const double **) mcds->matrix); for (i = cdsA->cnum - 1; i >=0; --i) { for (j = 0; j < protlen; ++j) { cds[i]->x[j] = mcds->x[j] + normal_dev3(0.0, diag[j], r2); cds[i]->y[j] = mcds->y[j] + normal_dev3(0.0, diag[j], r2); cds[i]->z[j] = mcds->z[j] + normal_dev3(0.0, diag[j], r2); } } free(diag); free(invdiag); } static void RandFillMat(double **mat, int rows, int cols, int randmeth, double b, double c, double d, const gsl_rng *r2) { int j, m; for (j = 0; j < rows; ++j) { for (m = 0; m < cols; ++m) { switch (randmeth) { case 1: case 'n': /* normal */ //mat[j][m] = normal_dev(0.0, 1.0); mat[j][m] = normal_dev3(0.0, 1.0, r2); /* printf("\n%f", mat[j][m]); */ break; case 2: case 'l': /* logistic */ mat[j][m] = logistic_dev(0.0, 1.0, r2); break; case 3: case 'L': /* Laplacian */ mat[j][m] = laplace_dev(0.0, 1.0, r2); break; case 4: case 'C': /* Cauchy */ mat[j][m] = cauchy_dev(0.0, 1.0, r2); break; case 5: case 'g': /* gamma */ b = 3.0; mat[j][m] = gamma_dev(1.0, b, r2); break; case 6: case 'W': /* Wald = inverse gaussian w/ 1 */ invgauss_dev(1.0, 1.0, r2); break; case 7: case 'p': /* thirdOpoly */ mat[j][m] = thirdOpoly_dev(b, c, d, r2); printf("%f\n", mat[j][m]); break; case 8: case 'i': /* inverse gaussian w/ 1 */ mat[j][m] = invgauss_dev(3.0, 1.0, r2); break; case 9: case 'E': /* EVD */ /* a = -0.57722 * b; */ mat[j][m] = EVD_dev(0.0, 1.0, r2); break; case 10: case 'c': /* chi-squared */ mat[j][m] = chisqr_dev(1.0, 0.0, r2); break; case 11: case 'R': /* Rayleigh - same as Weibull w/2 */ mat[j][m] = weibull_dev(1.0, 2.0, r2); break; case 12: case 'e': /* exponential */ mat[j][m] = exp_dev(1.0, 0.0, r2); break; default: printf("\n ERROR888: Bad random param -R '%c' \n", (char) randmeth); Usage(0); exit(EXIT_FAILURE); } } } } double RandScale(double variance, int randmeth, double a, double b) { double scale; switch(randmeth) { case 1: case 'n': /* normal */ scale = sqrt(variance); break; case 2: case 'l': /* logistic */ scale = sqrt(3.0 * variance) / MY_PI; break; case 3: case 'L': /* Laplacian */ scale = sqrt(variance / 2.0); break; case 4: case 'C': /* Cauchy */ scale = 1; break; case 5: case 'g': /* gamma */ scale = sqrt(variance / b); break; case 6: case 'W': /* Wald = inverse gaussian w/ 1 */ scale = 1.0 / variance; break; case 7: case 'p': /* thirdOpoly */ scale = sqrt(variance); break; case 8: case 'i': /* inverse gaussian w/ 1 */ a = 3.0; scale = mycube(a) / variance; break; case 9: case 'E': /* EVD */ scale = sqrt(6.0 * variance) / MY_PI; break; case 10: case 'c': /* chi-squared */ scale = variance / 2.0; break; case 11: case 'R': /* Rayleigh - same as Weibull w/2 */ scale = sqrt(variance/(2.0 - (MY_PI / 2.0))); break; case 12: case 'e': /* exponential */ scale = sqrt(variance); break; default: scale = sqrt(variance); } return(scale); } PDBCdsArray *GetRandPDBCds(char *pdbfile_name, int cnum, int vlen0) { int i; int vlen, minvlen; char pdbdir[FILENAME_MAX], dirpdbfile_name[FILENAME_MAX]; char buff[99]; FILE *pdbfile = NULL; PDBCdsArray *pdbA = NULL; if (getenv("PDBDIR") != NULL) strncpy(pdbdir, getenv("PDBDIR"), FILENAME_MAX); /* count atoms in first model and allocate */ pdbfile = fopen(pdbfile_name, "r"); if (pdbfile == NULL) { strncpy(dirpdbfile_name, pdbdir, FILENAME_MAX - 1); strncat(dirpdbfile_name, pdbfile_name, FILENAME_MAX - strlen(pdbfile_name) - 1); pdbfile = fopen(dirpdbfile_name, "r"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR73: file \"%s\" not found. \n", pdbfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } } vlen = 0; while (fgets(buff, sizeof(buff), pdbfile) != NULL) { if (strncmp(buff, "END", 3) == 0 || (strncmp(buff, "ENDMDL", 6) == 0)) break; else if (strncmp(buff, "ATOM ", 6) == 0) ++vlen; } if (vlen < 3) { fprintf(stderr, "\n ERROR2: 'vlen' is too small (%d) in GetRNADPDBCds(); not enough atoms read. \n", vlen); PrintTheseusTag(); exit(EXIT_FAILURE); } fclose(pdbfile); pdbA = PDBCdsArrayInit(); PDBCdsArrayAllocNum(pdbA, cnum); if (vlen0 < vlen) minvlen = vlen0; else minvlen = vlen; // printf("\nvlen:%d vlen0:%d minvlen:%d\n", vlen, vlen0, minvlen); // fflush(NULL); for (i = 0; i < cnum; ++i) { /* pdbA->cds[i] = PDBCdsInit(); */ /* already initialized and partially allocated above */ PDBCdsAlloc(pdbA->cds[i], minvlen); } ReadPDBCds(pdbfile_name, pdbA, 0, 1, 0, 0); for (i = 1; i < cnum; ++i) PDBCdsCopyAll(pdbA->cds[i], (const PDBCds *) pdbA->cds[0]); return(pdbA); } PDBCdsArray *MakeRandPDBCds(int cnum, int vlen, double *radii, const gsl_rng *r2) { int i; PDBCdsArray *pdbA = NULL; PDBCds *cds = NULL; pdbA = PDBCdsArrayInit(); PDBCdsArrayAllocNum(pdbA, cnum); for (i = 0; i < cnum; ++i) PDBCdsAlloc(pdbA->cds[i], vlen); cds = pdbA->cds[0]; for (i = 0; i < vlen; ++i) { /* # COLs LEN DATA TYPE FIELD DEFINITION */ strncpy(cds->record[i], "ATOM ", 6); /* 1 0-5 6 Record name "ATOM " */ cds->serial[i] = i + 1; /* 2 6-10 5 Integer serial Atom serial number. */ strncpy(cds->name[i], "CA ", 3); /* 4 13-15 4(3) Atom name Atom name. */ cds->Hnum[i] = ' '; /* 3 15 1 hydrogen number, (!official). */ cds->altLoc[i] = ' '; /* 5 16 1 Character altLoc Alternate location indicator. */ strncpy(cds->resName[i], "ALA", 3); /* 6 17-19 3 Residue name resName Residue name. */ cds->xchainID[i] = ' '; /* 7 20 1 Character xchainID Chain identifier (!official). */ cds->chainID[i] = 'A'; /* 8 21 1 Character chainID Chain identifier. */ cds->resSeq[i] = i + 1; /* 9 22-25 4 Integer resSeq Residue sequence number. */ cds->iCode[i] = ' '; /* 10 26 1 AChar iCode Code for insertion of residues. */ cds->x[i] = normal_dev3(0.0, radii[0]*radii[0], r2); /* 11 30-37 8 Real(8.3) x Orthogonal coordinates for X */ cds->y[i] = normal_dev3(0.0, radii[1]*radii[1], r2); /* 12 30-37 8 Real(8.3) y Orthogonal coordinates for Y */ cds->z[i] = normal_dev3(0.0, radii[2]*radii[2], r2); /* 13 30-37 8 Real(8.3) z Orthogonal coordinates for Z */ cds->occupancy[i] = 1.0; /* 14 54-59 6 Real(6.2) occupancy Occupancy. */ cds->tempFactor[i] = 10.0; /* 15 60-65 6 Real(6.2) tempFactor Temperature factor. */ } for (i = 1; i < cnum; ++i) PDBCdsCopyAll(pdbA->cds[i], (const PDBCds *) pdbA->cds[0]); return(pdbA); } void RandUsage(void) { PrintTheseusPre(); printf(" Usage: \n"); printf(" theseus [options] \n\n"); printf(" -R distribution to use \n"); printf(" 0 = just randomly translate and rotate the input file, then solve \n"); printf(" %sn%s = normal \n", tc_GREEN, tc_NC); printf(" l = logistic \n"); printf(" L = Laplacian \n"); printf(" C = Cauchy \n"); printf(" g = gamma \n"); printf(" W = Wald \n"); printf(" p = third order polynomial (like normal with different skew, kurtosis)\n"); printf(" i = inverse Gaussian \n"); printf(" E = extreme value EVD \n"); printf(" c = chi-squared \n"); printf(" R = Rayleigh \n"); printf(" e = exponential \n"); printf(" -p x:y:z eigenvalues of the axial covariance matrix, %s1:1:1%s \n", tc_GREEN, tc_NC); printf(" -i # of configurations to generate, %s200%s \n", tc_GREEN, tc_NC); printf(" -j # of landmarks to generate, %s67%s \n", tc_GREEN, tc_NC); printf(" -3 p1:p2 inverse gamma params \n"); printf(" -4 rx:ry:rz squared radius of gyration of generated landmarks, 3 axes \n"); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); printf(" %s< END THESEUS %s >%s \n\n\n", tc_RED, VERSION, tc_NC); fflush(NULL); } theseus_src/RandCds.h000644 000765 000765 00000003403 12153671503 016207 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef RANDCOORDS_SEEN #define RANDCOORDS_SEEN #include #include void rand_rotation(const double *x, double **M); void rand_translation(double *x, double var, const gsl_rng *r2); void RandRotCdsArray(CdsArray *cdsA, const gsl_rng *r2); void RandTransCdsArray(CdsArray *cdsA, const double var, const gsl_rng *r2); double thirdOpoly_dev(const double b, const double c, const double d, const gsl_rng *r2); int quadratic_solver(const double a, const double b, const double c, double *x1, double *x2); void RandCds(CdsArray *cdsA, const gsl_rng *r2); void RandCds_2sdf(CdsArray *cdsA, gsl_rng *r2); double RandScale(double variance, int randmeth, double a, double b); PDBCdsArray *GetRandPDBCds(char *pdbfile_name, int cnum, int vlen0); PDBCdsArray *MakeRandPDBCds(int cnum, int vlen, double *radii, const gsl_rng *r2); void RandUsage(void); #endif theseus_src/README000644 000765 000765 00000057701 12153671503 015412 0ustar00theobaltheobal000000 000000 THESEUS(1) Likelihood Rocks THESEUS(1) NAME theseus - Maximum likelihood, multiple simultaneous superpositions with statistical analysis SYNOPSIS theseus [-aAbBcCdDeEfFgGhHiIjklLmMnNoOpPqQrRsStTuvVwWxXyYZ] pdbfile1 [pdbfile2 ...] and theseus_align [-aAbBcCdDeEfFgGhHiIjklLmMnNoOpPqQrRsStTuvVwWxXyYZ] -f pdbfile1 [pdbfile2 ...] Default usage is equivalent to: theseus -a0 -e2 -g1 -i200 -k-1 -p1e-7 -r theseus -v -P0 your.pdb DESCRIPTION Theseus superpositions a set of macromolecular structures simultane- ously using the method of maximum likelihood (ML), rather than the con- ventional least-squares criterion. Theseus assumes that the structures are distributed according to a matrix Gaussian distribution and that the eigenvalues of the atomic covariance matrix are hierarchically dis- tributed according to an inverse gamma distribution. This ML superposi- tioning model produces much more accurate results by essentially down- weighting variable regions of the structures and by correcting for cor- relations among atoms. Theseus operates in two main modes, a mode for superimposing structures with identical sequences and a mode for structures with different sequences but similar structures: (1) A mode for superpositioning macromolecules with identical sequences and numbers of residues, for instance, multiple models in an NMR family or multiple structures from different crystal forms of the same protein. In this mode, Theseus will read every model in every file on the command line and superposition them. Example: theseus 1s40.pdb In the above example, 1s40.pdb is a pdb file of 10 NMR models. (2) An "alignment" mode for superpositioning structures with different sequences, for example, multiple structures of the cytochrome c protein from different species or multiple mutated structures of hen egg white lysozyme. This mode requires the user to supply a sequence alignment file of the structures being superpositioned (see option -A and "FILE FORMATS" below). Addi- tionally, it may be necessary to supply a mapfile that tells theseus which PDB structure files correspond to which sequences in the alignment (see option -M and "FILE FORMATS" below). When superpositioning based on a seqeunce alignment, theseus uses a novel maximum likelihood algorithm for superpositioning multiple structures that include arbitrary gaps and insertions relative to each other. Unlike other algorithms for simultaneous super- positioning of multiple structures, our Expectation-Maximization algorithm uses all available data by including all residues aligned with gaps in the calculations. In this mode, if there are multiple structural models in a PDB file, theseus only reads the first model in each file on the command line. In other words, theseus treats the files on the command line as if there were only one structure per file. Example 1: theseus -A cytc.aln -M cytc.filemap d1cih__.pdb d1csu__.pdb d1kyow_.pdb In the above example, d1cih__.pdb, d1csu__.pdb, and d1kyow_.pdb are pdb files of cytochrome c domains from the SCOP database. Example 2: theseus_align -f d1cih__.pdb d1csu__.pdb d1kyow_.pdb In this example, the theseus_align script is called to do the hard work for you. It will calculate a sequence alignment and then superimpose based on that alignment. The script the- seus_align takes the same options as the theseus program. Note, the first few lines of this script must be modified for your system, since it calls an external multiple sequence alignment program to do the alignment. See the examples/ directory for more details, including example files. OPTIONS Algorithmic options, defaults in {brackets}: --amber Do special processing for AMBER8 formatted PDB files Most people will never need to use this long option, unless you are processing MD traces from AMBER. AMBER puts the atom names in the wrong column in the PDB file. -a [selection] Atoms to include in the superposition. This option takes two types of arguments, either (1) a number specifying a preselected set of atom types, or (2) an explict PDB-style, colon-delimited list of the atoms to include. For the preselected atom type subsets, the following integer options are available: o 0, alpha carbons for proteins, C1' atoms for nucleic acids o 1, backbone o 2, all o 3, alpha and beta carbons o 4, all heavy atoms (no hydrogens) Note, only the -a0 option is available when superpositioning structures with different sequences. To custom select an explicit set of atom types, the atom types must be specified exactly as given in the PDB file field, including spaces, and the atom-types must encapsulated in quota- tion marks. Multiple atom types must be delimited by a colon. For example, -a' N : CA : C : O ' would specify the atom types in the peptide backbone. -c Use ML atomic covariance weighting (fit correlations, much slower) Unless you have many different structures with few residues, fitting the correlation matrix is likely unwarranted statisti- cally due to a plethora of parameters and a paucity of data. -e [n] Embedding algorithm for initializing the average structure o 0 = none; use randomly chosen model o {2} = {ML embedded structure} -f Only read the first model of a multi-model PDB file -g [n] Hierarchical model for variances o 0 = none (may not converge) o {1} = inverse gamma distribution -h Help/usage -i [nnn] Maximum iterations, {200} -k [n] constant minimum variance {-1} {if set to negative value, the minimum variance is determined empirically} -p [precision] Requested relative precision for convergence, {1e-7} -r [root name] Root name to be used in naming the output files, {theseus} -s [n-n:...] Residue selection (e.g. -s15-45:50-55), {all} -S [n-n:...] Residues to exclude (e.g. -S15-45:50-55) {none} The previous two options have the same format. Residue (or alignment column) ranges are indicated by beginning and end sep- arated by a dash. Multiple ranges, in any arbitrary order, are separated by a colon. Chains may also be selected by giving the chain ID immediately preceding the residue range. For example, -sA1-20:A40-71 will only include residues 1 through 20 and 40 through 70 in chain A. Chains cannot be specified when superpo- sitioning structures with different sequences. -v use ML variance weighting (no correlations) {default} Input/output options: -A [sequence alignment file] Sequence alignment file to use as a guide (CLUSTAL or A2M for- mat) For use when superpositioning structures with different sequences. See "FILE FORMATS" below. -E Print expert options -F Print FASTA files of the sequences in PDB files and quit A useful option when superpositioning structures with different sequences. The files output with this option can be aligned with a multiple sequence alignment program such as CLUSTAL or MUSCLE, and the resulting output alignment file used as theseus input with the -A option. -h Help/usage -I Just calculate statistics for input file; don't superposition -M [mapfile] File that maps PDB files to sequences in the alignment. A simple two-column formatted file; see "FILE FORMATS" below. Used with mode 2. -n Don't write transformed pdb file -o [reference structure] Reference file to superposition on, all rotations are relative to the first model in this file For example, 'theseus -o cytc1.pdb cytc1.pdb cytc2.pdb cytc3.pdb' will superposition the structures and rotate the entire final superposition so that the structure from cytc1.pdb is in the same orientation as the structure in the original cytc1.pdb PDB file. -O Olve's segID file Useful output when superpositioning structures with different sequences (mode 2). In 'theseus_sup.pdb', the main output superposition PDB file, the segID field now holds the number of the sequence alignment column that it belongs to. This number, divided by 100, is also echoed in the B-factor field. When using O (or any other capable molecular visualization program), one can then color by B-factor ranges and immediately see in the superposition which regions of the structure are aligned in the sequence alignment file. An additional file is also output, called 'theseus_olve.pdb' which only contains the very atoms that were included in the ML superposition calculation. That is, it will only contain alpha carbons or phosphorous atoms, and it will only contain atoms from the columns selected with the -s or "-S" options. Requested by Olve Peersen of Colorado State University. -V Version Principal components analysis: -C Use covariance matrix for PCA (correlation matrix is default) -P [nnn] Number of principal components to calculate {0} In both of the above, the corresponding principal component is written in the B-factor field of the output PDB file. Usually only the first few PCs are of any interest (maybe up to six). EXAMPLES theseus 2sdf.pdb theseus -l -r new2sdf 2sdf.pdb theseus -s15-45 -P3 2sdf.pdb theseus -A cytc.aln -M cytc.mapfile -o cytc1.pdb -s1-40 cytc1.pdb cytc2.pdb cytc3.pdb cytc4.pdb ENVIRONMENT You can set the environment variable 'PDBDIR' to your PDB file direc- tory and theseus will look there after the present working directory. For example, in the C shell (tcsh or csh), you can put something akin to this in your .cshrc file: setenv PDBDIR '/usr/share/pdbs/' FILE FORMATS Theseus will read standard PDB formatted files (see ). Every effort has been made for the pro- gram to accept nonstandard CNS and X-PLOR file formats also. Two other files deserve mention, a sequence alignment file and a map- file. Sequence alignment file When superpositioning structures with different residue identities (where the lengths of each the macromolecules in terms of residues are not necessarily equal), a sequence alignment file must be included for theseus to use as a guide (specified by the -A option). Theseus accepts both CLUSTAL and A2M (FASTA) formatted multiple sequence align- ment files. NOTE 1: The residue sequence in the alignment must match exactly the residue sequence given in the coordinates of the PDB file. That is, there can be no missing or extra residues that do not correspond to the sequence in the PDB file. An easy way to ensure that your sequences exactly match the PDB files is to generate the sequences using theseus' -F option, which writes out a FASTA formatted sequence file of the chain(s) in the PDB files. The files output with this option can then be aligned with a multiple sequence alignment program such as CLUSTAL or MUSCLE, and the resulting output alignment file used as theseus input with the -A option. NOTE 2: Every PDB file must have a corresponding sequence in the align- ment. However, not every sequence in the alignment needs to have a corresponding PDB file. That is, there can be extra sequences in the alignment that are not used for guiding the superposition. PDB -> Sequence mapfile If the names of the PDB files and the names of the corresponding sequences in the alignemnt are identical, the mapfile may be omitted. Otherwise, Theseus needs to know which sequences in the alignment file correspond to which PDB structure files. This information is included in a mapfile with a very simple format (specified with the -M option). There are only two columns separated by whitespace: the first column lists the names of the PDB structure files, while the second column lists the corresponding sequence names exactly as given in the multiple sequence alignment file. An example of the mapfile: cytc1.pdb seq1 cytc2.pdb seq2 cytc3.pdb seq3 SCREEN OUTPUT Theseus provides output describing both the progress of the superposi- tioning and several statistics for the final result: Least-squares : The standard deviation for the superposition, based on the con- ventional assumption of no correlation and equal variances. Basically equal to the RMSD from the average structure. Classical LS pairwise : The conventional RMSD for the superposition, the average RMSD for all pairwise combinations of structures in the ensemble. Maximum Likelihood : The ML analog of the standard deviation for the superposition. When assuming that the correlations are zero (a diagonal covari- ance matrix), this is equal to the square root of the harmonic average of the variances for each atom. In contrast, the 'Least- squares ' given above reports the square root of the arithmetic average of the variances. The harmonic average is always less than the arithmetic average, and the harmonic aver- age downweights large values proportional to their magnitude. This makes sense statistically, because when combining values one should weight them by the reciprocal of their variance (which is in fact what the ML superpositioning method does). Log Likelihood: The final log likelihood of the superposition, assuming the matrix Gaussian distribution of the structures and the hierar- chical inverse gamma distribution of the eigenvalues of the covariance matrix. AIC: The Akaike Information Criterion for the final superposition. This is an important statistic in likelihood analysis and model selection theory. It allows an objective comparison of multiple theoretical models with different numbers of parameters. In this case, the higher the number the better. There is a tradeoff between fit to the data and the number of parameters being fit. Increasing the number of parameters in a model will always give a better fit to the data, but it also increases the uncertainty of the estimated values. The AIC criterion finds the best com- bination by (1) maximizing the fit to the data while (2) mini- mizing the uncertainty due to the number of parameters. In the superposition case, one can compare the least squares superposi- tion to the maximum likelihood superposition. The method (or model) with the higher AIC is preferred. A difference in the AIC of 2 or more is considered strong statistical evidence for the better model. BIC: The Bayesian Information Criterion. Similar to the AIC, but with a Bayesian emphasis. Rotational, translational, covar chi^2: The reduced chi-squared statistic for the fit of the structures to the model. With a good fit it should be close to 1.0, which indicates a perfect fit of the data to the statistical model. In the case of least-squares, the assumed model is a matrix Gaussian distribution of the structures with equal variances and no correlations. For the ML fits, the assumed models can either be (1) unequal variances and no correlations, as calculated with the -v option [default] or (2) unequal variances and correla- tions, as calculated with the -c option. This statistic is for the superposition only, and does not include the fit of the covariance matrix eigenvalues to an inverse gamma distribution. See 'Omnibus chi^2' below. Hierarchical minimum var: The hierarchical fit of the inverse gamma distribution con- strains the variances of the atoms by making large ones smaller and small ones larger. This statistic reports the minimum pos- sible variance given the inferred inverse gamma parameters. Hierarchical var (alpha, gamma) chi^2: The reduced chi-squared for the inverse gamma fit of the covari- ance matrix eigenvalues. As before, it should ideally be close to 1.0. The two values in the parentheses are the ML estimates of the scale and shape parameters, respectively, for the inverse gamma distribtuion. Omnibus chi^2: The overall reduced chi-squared statistic for the entire fit, including the rotations, translations, covariances, and the inverse gamma parameters. This is probably the most important statistic for the superposition. In some cases, the inverse gamma fit may be poor, yet the overall fit is still very good. Again, it should ideally be close to 1.0, which would indicate a perfect fit. However, if you think it is too large, make sure to compare it to the chi^2 for the least-squares fit; it's probably not that bad after all. A large chi^2 often indicates a viola- tion of the assumptions of the model. The most common violation is when superpositioning two or more independent domains that can rotate relative to each other. If this is the case, then there will likely be not just one Gaussian distribution, but several mixed Gaussians, one for each domain. Then, it would be better to superposition each domain independently. skewness, skewness Z-value, kurtosis & kurtosis Z-value: The skewness and kurtosis of the residuals. Both should be 0.0 if the residuals fit a Gaussian distribution perfectly. They are followed by the P-value for the statistics. This is a very stringent test; residuals can be very non-Gaussian and yet the estimated rotations, translations, and covariance matrix may still be rather accurate. FP error in transformed coordinates: The empirically determined floating point error in the coordi- nates after rotation and translation. Minimum RMSD error per atom: The empirically determined minimum RMSD error per atom, based on the floating point error of the computer. Data pts, Free params, D/P: The total number of data points given all observed structures, the number of parameters being fit in the model, and the data- to-parameter ratio. Median structure: The structure that is overall most similar to the average struc- ture. This can be considered to be the most "typical" structure in the ensemble. Total rounds: The number of iterations that the algorithm took to converge. Fractional precision: The actual precision that the algorithm converged to. OUTPUT FILES Theseus writes out the following files: theseus_sup.pdb The final superposition, rotated to the principle axes of the mean structure. theseus_ave.pdb The estimate of the mean structure. theseus_cor.mat, theseus_cov.mat The atomic correlation matrix and covariance matrices, based on the final superposition. The format is suitable for input to GNU's octave. These are the matrices used in the Principal Com- ponents Analysis. theseus_embed_ave.pdb The average structure as calculated by S. Lele's EDMA embedding algorithm, used as the starting point for the maximum likelihood iterations. theseus_residuals.txt The normalized residuals of the superposition. These can be ana- lyzed for deviations from normality (whether they fit a standard Gaussian distribution). E.g., the chi^2, skewness, and kurtosis statistics are based on these values. theseus_transf.txt The final transformation rotation matrices and translation vec- tors. theseus_variances.txt The vector of estimated variances for each atom. When Principal Components are calculated (with the -P option), the fol- lowing files are also produced: theseus_pcvecs.txt The principal component vectors. theseus_pcstats.txt Simple statistics for each principle component (loadings, vari- ance explained, etc.). theseus_pcN_ave.pdb The average structure with the Nth principal component written in the temperature factor field. theseus_pcN.pdb The final superposition with the Nth principal component written in the temperature factor field. This file is omitted when superpositioning molecules with different residue sequences (mode 2). BUGS Please send me (DLT) reports of all problems. RESTRICTIONS Theseus is not a structural alignment program. The structure-based alignment problem is completely different from the structural superpo- sition problem. In order to do a structural superposition, there must be a 1-to-1 mapping that associates the atoms in one structure with the atoms in the other structures. In the simplest case, this means that structures must have equivalent numbers of atoms, such as the models in an NMR PDB file. For structures with different numbers of residues/atoms, superpositioning is only possible when the sequences have been aligned previously. Finding the best sequence alignment based on only structural information is a difficult problem, and one for which there is currently no maximum likelihood approach. Extending theseus to address the structural alignment problem is an ongoing research project. AUTHOR Douglas L. Theobald dtheobald@brandeis.edu CITATION When using theseus in publications please cite: Douglas L. Theobaldand Phillip A. Steindel (2012) "Optimal simultaneous superpositioning of multiple structures with missing data." Bioinformatics 28(15):1972-1979 The following papers also report theseus developments: Douglas L. Theobald and Deborah S. Wuttke (2006) "Empirical Bayes models for regularizing maximum likelihood estimation in the matrix Gaussian Procrustes problem." PNAS 103(49):18521-18527 Douglas L. Theobald and Deborah S. Wuttke (2006) "THESEUS: Maximum likelihood superpositioning and analysis of macro- molecular structures." Bioinformatics 22(17):2171-2172 Douglas L. Theobald and Deborah S. Wuttke (2008) "Accurate structural correlations from maximum likelihood superposi- tions." PLoS Computational Biology 4(2):e43 HISTORY Long, tedious, and sordid. Brandeis University 11 October 2012 THESEUS(1) theseus_src/statken.c000644 000765 000765 00000134755 12153671503 016354 0ustar00theobaltheobal000000 000000 /* statfunc.c */ /* Kate Cowles */ /* 02-06-93 */ /* 03-17-94 */ /* 09-09-94 -- functions removed that required CMLIB routines */ /* 12-14-94 -- added chol, det2, det3, matinvt2, matinvt3 */ /* 01-01-95 -- added matinvrt */ /* 04-22-95 -- added bivnormd */ /* 05-23-96 -- corrected wishart */ /* 05-29-96 -- added diricvar and weibvar */ /* 06-18-96 -- memory allocation improved by Ken Kleinman */ /* 07-30-98 -- added inprod */ /* 09-98 -- added adaptive */ /* 10-13-98 -- added cholleast */ /* 10-15-98 -- added triinvrt */ /* 07-29-99 -- added cholsum */ /* 07-30-99 -- added multltri and multutri */ /* 08-03-99 -- added choltsum and choltleast */ /* 04-02-2000 -- added backsubst and stdnorm */ /* 06-14-2000 -- added forsubst */ /* adaptive -- adaptive quadrature; Simpson's rule; not ready for use backsubst -- solve upper triangular system using backward substitution bivnormd -- bivariate normal density chol -- choleski decomposition of positive definite nxn matrix cholleast -- least squares using cholesky decomp choltleast -- least squares using upper triangular left sq rt cholsum -- choleski decomp of sum of pos def nxn mat and diagonal mat choltsum -- upper tri left sq rt of sum of pos def nxn mat and diagonal mat dabs -- double precision absolute value dmax -- double precision maximum of 2 double precision numbers dmin -- double precision minimum det2 -- double prec determinant of double prec 2x2 matrix det3 -- double prec determinant of double prec 3x3 matrix extremec -- extreme value (minimum) cdf extremed -- extreme value (minimum) density extremeq -- quantile of extreme value distrib extrevar -- random variate from extreme value distribution (minimum) forsubst -- solve lower triangular system using forward substitution gammavar -- random gamma variate geweke -- random variate from truncated normal; Geweke's algorithm inprod -- inner product of 2 double-prec vectors invwish -- inverse wishart random matrix logistd -- standard logistic density logistc -- standard logistic cdf logistq -- quantile of standard logistic logisvar -- random standard logistic variate matinvrt -- double prec inverse of double prec nonsing matrix matinvt2 -- double prec inverse of double prec 2x2 matrix matinvt3 -- double prec inverse of SYMMETRIC double prec 3x3 matrix matmult -- product of two matrices matnorm -- l-infinity norm of a matrix matprint -- print a double precision matrix mattrans -- transpose a matrix midpoint -- composite midpoint algorithm for 1-dim definite integrals multltri -- multiply a lower triangular matrix times a vector multltrim -- multiply a lower triangular matrix times a matrix multnorm -- generate a random multivariate normal vector multutri -- multiply an upper triangular matrix times a vector multutrim -- multiply an upper triangular matrix times a matrix normald -- normal density normalphi -- normal cdf normalz -- normal quantile normvar -- generate 2 normal(0,1) variates; Marsaglia's polar algorithm randseq -- generate random permutation of n integers readrand -- initialize seed for drand48() simpson -- composite Simpson's algorithm for 1-dim definite integrals sortarry -- sort an array; Shell-Metzner algorithm stdnorm -- generate vector of i.i.d. std normals triinvrt -- invert double-precision upper triangular matrix ; truncnrm -- random variate from truncated normal; inversion algorithm tvar -- generate random variate from t distrib updtseed -- update seed file for drand48 vectmult -- vectnorm -- l-infinity norm of a vector wishart -- random matrix from wishart distrib; Odell & Feivesen wish2_2 -- random 2x2 from wishart wish2_2nint -- random 2x2 from wishart ; noninteger df */ /* ******** */ /* adaptive */ /* ******** */ /* adaptive quadrature; Simpson's rule */ /* Burden and Faires algorithm 4.2 */ /* n maximum number of levels a, b left and right limits of integration eps desired accuracy f function to be evaluated */ double adaptive(n, a, b, eps, f) int n; double a, b, eps, (*f) (); { double TOL[20], A[20], H[20], FA[20], FC[20], FB[20], S[20], V[7]; int L[20]; double APP, FD, FE, S1, S2, dabs(); int I, LEV; APP = 0.0; I = 1; TOL[I] = 10.0 * eps; A[I] = a; H[I] = (b - a) / 2.0; FA[I] = f(a); FC[I] = f((a + H[I])); FB[I] = f(b); S[I] = H[I] * (FA[I] + 4.0 * FC[I] + FB[I]) / 3.0; L[I] = 1; while ((I > 0)) { FD = f((A[I] + 0.5 * H[I])); FE = f((A[I] + 1.5 * H[I])); S1 = H[I] * (FA[I] + 4.0 * FD + FC[I]) / 6.0; S2 = H[I] * (FC[I] + 4.0 * FE + FB[I]) / 6.0; V[0] = A[I]; V[1] = FA[I]; V[2] = FC[I]; V[3] = FB[I]; V[4] = H[I]; V[5] = TOL[I]; V[6] = S[I]; LEV = L[I]; I--; /* line 100 */ /* printf("S0 %7.4f S1 %7.4f S2 %7.4f \n", V[6], S1, S2) ; */ if (dabs(S1 + S2 - V[6]) < V[5]) { APP = APP + (S1 + S2); /* printf("app %7.4f \n", APP) ; */ } else { if (LEV >= n) { printf("Number of levels exceeded in adaptive quadrature\n"); exit(1); } else { I++; A[I] = V[0] + V[4]; FA[I] = V[2]; FC[I] = FE; FB[I] = V[3]; H[I] = 0.5 * V[4]; TOL[I] = 0.5 * V[5]; S[I] = S2; L[I] = LEV + 1; I++; A[I] = V[0]; FA[I] = V[1]; FC[I] = FD; FB[I] = V[2]; H[I] = H[I - 1]; TOL[I] = TOL[I - 1]; S[I] = S1; L[I] = L[I - 1]; /* printf("level %d \n", L[I]) ; */ } } /* printf("i %d\n", I) ; */ } /* printf("just before return APP %7.4f\n", APP) ; */ return (APP); } /* ********************************************** */ /* backsubst */ /* solves upper triangular system L^T e = z for e */ /* parameters are L^T, e, z, and dim z */ /* ********************************************** */ void backsubst(Lt, e, z, n) double Lt[], e[], z[]; int n; { int i, j, k; double tempsum; e[n - 1] = z[n - 1] / Lt[n * (n - 1) + n - 1]; for (i = n - 2; i >= 0; i--) { tempsum = 0.0; for (j = i + 1; j < n; j++) tempsum += Lt[n * i + j] * e[j]; e[i] = (z[i] - tempsum) / Lt[n * i + i]; } } /* ******* */ /* bivnorm */ /* ******* */ /* bivariate normal density */ double bivnormd(x1, x2, mu1, mu2, sigma1sq, sigma2sq, sigma12) double x1, x2, mu1, mu2, sigma1sq, sigma2sq, sigma12; { double sqrt(), exp(), pow(), PI = 3.14159265359; double sigma1, sigma2, rho, det, denom, inside, whole; sigma1 = sqrt(sigma1sq); sigma2 = sqrt(sigma2sq); rho = sigma12 / (sigma1 * sigma2); det = sigma1sq * sigma2sq - sigma12 * sigma12; denom = 1.0 - rho * rho; inside = pow(((x1 - mu1) / sigma1), 2.0) - 2.0 * rho * (x1 - mu1) * (x2 - mu2) / (sigma1 * sigma2) + pow(((x2 - mu2) / sigma2), 2.0); whole = exp(-inside / (2.0 * denom)) / (2.0 * PI * sigma1 * sigma2 * sqrt(denom)); return (whole); } /* *********************************************************** */ /* cholleast */ /* computes least squares solution to Ax = b */ /* parameters are (choleski decomp of A), b, and x, and dim x */ /* *********************************************************** */ double cholleast(C, b, x, n) double C[], b[], x[]; int n; { int i, j, k; double *ty, tempsum; char *malloc(); ty = (double *) malloc(n * sizeof(double)); ty[0] = b[0] / C[0]; for (i = 1; i < n; i++) { tempsum = 0.0; for (j = 0; j < i; j++) tempsum += C[n * i + j] * ty[j]; ty[i] = (b[i] - tempsum) / C[n * i + i]; } x[n - 1] = ty[n - 1] / C[n * (n - 1) + n - 1]; for (i = n - 2; i >= 0; i--) { tempsum = 0.0; for (j = i + 1; j < n; j++) tempsum += C[n * j + i] * x[j]; x[i] = (ty[i] - tempsum) / C[n * i + i]; } free(ty); } /* *********************************************************** */ /* choltleast */ /* computes least squares solution to Ax = b */ /* parameters are (upper tri left sq rt of A), b, and x, and dim x */ /* *********************************************************** */ double choltleast(C, b, x, n) double C[], b[], x[]; int n; { int i, j, k; double *ty, tempsum; char *malloc(); ty = (double *) malloc(n * sizeof(double)); ty[n - 1] = b[n - 1] / C[n * (n - 1) + n - 1]; for (i = n - 2; i >= 0; i--) { tempsum = 0.0; for (j = i + 1; j < n; j++) tempsum += C[n * i + j] * ty[j]; ty[i] = (b[i] - tempsum) / C[n * i + i]; } x[0] = ty[0] / C[0]; for (i = 1; i < n; i++) { tempsum = 0.0; for (j = 0; j < i; j++) tempsum += C[n * j + i] * x[j]; x[i] = (ty[i] - tempsum) / C[n * i + i]; } free(ty); } /* **** */ /* chol */ /* **** */ /* Choleski decomposition of positive definite nxn matrix */ /* a is matrix to be factored; lower triangular factorization will be returned in l. n is dimension of a */ void chol(a, l, n) double a[], l[]; long n; { long i, j, k, nsq, errflag; double pow(), sqrt(), sum; double tol = .000000000000001; nsq = n * n; if (a[0] > tol) l[0] = sqrt(a[0]); else { printf("Error 1 in choleski decomposition.\n"); exit(1); } for (j = 1; j < n; j++) l[n * j] = a[n * j] / l[0]; for (i = 1; i < n - 1; i++) { sum = 0.0; for (k = 0; k < i; k++) sum += l[n * i + k] * l[n * i + k]; if (a[n * i + i] - sum > tol) l[n * i + i] = sqrt(a[n * i + i] - sum); else { printf("Error 2 in choleski decomposition.\n"); exit(1); } for (j = i + 1; j < n; j++) { sum = 0.0; for (k = 0; k < i; k++) sum += l[n * j + k] * l[n * i + k]; l[n * j + i] = (a[n * j + i] - sum) / l[n * i + i]; } } sum = 0.0; for (k = 0; k < n - 1; k++) sum += l[n * (n - 1) + k] * l[n * (n - 1) + k]; if (a[n * (n - 1) + n - 1] - sum >= tol) l[n * (n - 1) + n - 1] = sqrt(a[n * (n - 1) + n - 1] - sum); else { printf("a[%d][%d] %7.4f sum %7.4f \n", n - 1, n - 1, a[n * (n - 1) + n - 1], sum); printf("Error 3 in choleski decomposition.\n"); exit(1); } for (i = 0; i < n; i++) for (j = i + 1; j < n; j++) l[n * i + j] = 0.0; } /* ******* */ /* cholsum */ /* ******* */ /* Choleski decomposition of sum of pos def nxn mat and diagonal mat */ /* oldl is chol decomp of orig pos dev nxn mat */ /* d is vector of diagonal entries of second matrix */ /* Cholesky decomp is returned in l. n is dimension of orig mat */ void cholsum(oldl, d, l, n) double oldl[], d[], l[]; long n; { long i, j, k, nsq, errflag; double pow(), sqrt(), sum1, sum2, tol = 0.000000001; nsq = n * n; l[0] = sqrt(oldl[0] * oldl[0] + d[0]); if (l[0] < tol) { printf("Error 1 in choleski decomposition.\n"); exit(1); } for (j = 1; j < n; j++) l[n * j] = oldl[0] * oldl[n * j] / l[0]; for (i = 1; i < n - 1; i++) { sum1 = sum2 = 0.0; for (k = 0; k < i; k++) { sum1 += oldl[n * i + k] * oldl[n * i + k]; sum2 += l[n * i + k] * l[n * i + k]; } sum1 += oldl[n * i + i] * oldl[n * i + i]; /* sum1 is orig * mat[i][i] */ l[n * i + i] = sqrt(sum1 + d[i] - sum2); if (l[n * i + i] < tol) { printf("Error 2 in choleski decomposition.\n"); exit(1); } for (j = i + 1; j < n; j++) { sum1 = sum2 = 0.0; for (k = 0; k < i; k++) { sum1 += oldl[n * i + k] * oldl[n * j + k]; sum2 += l[n * j + k] * l[n * i + k]; } sum1 += oldl[n * i + i] * oldl[n * j + i]; /* sum1 is orig * mat[i][i] */ l[n * j + i] = (sum1 - sum2) / l[n * i + i]; } } sum1 = sum2 = 0.0; for (k = 0; k < n - 1; k++) { sum1 += oldl[n * (n - 1) + k] * oldl[n * (n - 1) + k]; sum2 += l[n * (n - 1) + k] * l[n * (n - 1) + k]; } sum1 += oldl[n * (n - 1) + i] * oldl[n * (n - 1) + i]; /* sum1 is orig * mat[n-1][n-1] */ l[n * (n - 1) + n - 1] = sqrt(sum1 + d[n - 1] - sum2); if (l[n * (n - 1) + n - 1] < tol) { printf("Error 3 in choleski decomposition.\n"); exit(1); } for (i = 0; i < n; i++) for (j = i + 1; j < n; j++) l[n * i + j] = 0.0; } /* ******* */ /* choltsum */ /* ******* */ /* upper triangular left sq root of sum of pos def nxn mat and diagonal mat */ /* oldl is upper triangular left sq rt of orig pos dev nxn mat */ /* d is vector of diagonal entries of second matrix */ /* result s returned in l. n is dimension of orig mat */ void choltsum(oldl, d, l, n) double oldl[], d[], l[]; long n; { long i, j, k, nsq, errflag, index; double pow(), sqrt(), sum1, sum2, tol = 0.000000000001; nsq = n * n; index = n * (n - 1) + n - 1; l[index] = sqrt(oldl[index] * oldl[index] + d[n - 1]); if (l[index] < tol) { printf("Error 1 in choleski decomposition.\n"); exit(1); } for (j = n - 2; j >= 0; j--) l[n * j + n - 1] = oldl[index] * oldl[n * j + n - 1] / l[index]; for (i = n - 2; i > 0; i--) { sum1 = sum2 = 0.0; for (k = n - 1; k > i; k--) { sum1 += oldl[n * i + k] * oldl[n * i + k]; sum2 += l[n * i + k] * l[n * i + k]; } sum1 += oldl[n * i + i] * oldl[n * i + i]; /* sum1 is orig * mat[i][i] */ l[n * i + i] = sqrt(sum1 + d[i] - sum2); if (l[n * i + i] < tol) { printf("Error 2 in choleski decomposition.\n"); exit(1); } for (j = i - 1; j >= 0; j--) { sum1 = sum2 = 0.0; for (k = n - 1; k > i; k--) { sum1 += oldl[n * i + k] * oldl[n * j + k]; sum2 += l[n * j + k] * l[n * i + k]; } sum1 += oldl[n * i + i] * oldl[n * j + i]; /* sum1 is orig * mat[i][i] */ l[n * j + i] = (sum1 - sum2) / l[n * i + i]; } } sum1 = sum2 = 0.0; for (k = n - 1; k > 0; k--) { sum1 += oldl[0 + k] * oldl[0 + k]; sum2 += l[0 + k] * l[0 + k]; } sum1 += oldl[0 + i] * oldl[0 + i]; /* sum1 is orig mat[0][0] */ l[0] = sqrt(sum1 + d[0] - sum2); if (l[0] < tol) { printf("Error 3 in choleski decomposition.\n"); exit(1); } for (i = 0; i < n; i++) for (j = 0; j < i; j++) l[n * i + j] = 0.0; } /* Return double precision absolute value */ double dabs(x) double x; { double y; return ((x < 0.0) ? -x : x); } /* Return the maximum of 2 double-precision numbers */ double dmax(x, y) double x, y; { return ((x >= y) ? x : y); } /* Return the minimum of 2 double-precision numbers */ double dmin(x, y) double x, y; { return ((x <= y) ? x : y); } /* return double precision determinant of double prec 2x2 matrix */ double det2(a) double a[]; { return ((double) (a[0] * a[3] - a[1] * a[2])); } /* return double precision determinant of double prec 3x3 matrix */ double det3(a) double a[]; { return (a[0] * a[4] * a[8] + 2.0 * a[1] * a[2] * a[5] - a[1] * a[1] * a[8] - a[0] * a[5] * a[5] - a[4] * a[2] * a[2]); } /***********************/ /* diricvar */ /* Dirichlet rand vars */ /***********************/ /* Return double precision vector of Dirichlet variates */ /* alpha is parameter vector n is length of alpha retvect is vector of length n in which to return variate */ double diricvar(alpha, n, retvect) double alpha[], retvect[]; long n; { double gammavar(), *y, sumy; long i, j, k; char *malloc(); y = (double *) malloc(n, sizeof(double)); for (i = 0; i < n; i++) y[i] = 0.0; sumy = 0.0; for (i = 0; i < n; i++) { y[i] = gammavar(alpha[i], 1.0); sumy += y[i]; } for (i = 0; i < n; i++) retvect[i] = y[i] / sumy; free(y); } /* extreme value cdf */ double extremec(x) double x; { double exp(); return (1.0 - exp(-exp(x))); } /* extreme value density */ double extremed(x) double x; { double exp(); return (exp(x - exp(x))); } /* return quantile of extreme value distribution */ double extremeq(x) double x; { double log(); return (log(-log(1.0 - x))); } /* return random variate from extreme value distribution */ double extrevar() { double log(), u, drand48(); u = drand48(); return (log(-log(1.0 - u))); } /* ********************************************** */ /* forsubst */ /* solves lower triangular system L e = z for e */ /* parameters are L, e, z, and dim z */ /* ********************************************** */ void forsubst(L, e, z, n) double L[], e[], z[]; int n; { int i, j, k; double tempsum; e[0] = z[0] / L[0]; for (i = 1; i < n; i++) { tempsum = 0.0; for (j = 0; j < i; j++) tempsum += L[n * i + j] * e[j]; e[i] = (z[i] - tempsum) / L[n * i + i]; } } /* Return a gamma(alpha,beta) variate */ /* Return a gamma(alpha,beta) variate */ /* alpha -- shape parameter; double prec beta -- scale parameter; double prec */ double gammavar(alpha, beta) double alpha, beta; { double u0, u1, u2, x, c1, c2, c3, c4, w; double E, pow(), log(), drand48(), exp(), sqrt(); int done = 0, done2; /* if (alpha <= 0.0 || beta <= 0.0) */ if (alpha < 0.0 || beta < 0.0) { printf("negative parm for gamma\n"); exit(1); } E = exp(1.0); if (alpha < 1.0) /* Ahrens and Dieter */ { while (done == 0) { u0 = drand48(); u1 = drand48(); if (u0 > E / (alpha + E)) { x = -log((alpha + E) * (1.0 - u0) / (alpha * E)); if (u1 <= pow(x, alpha - 1)) done = 1; } else { x = pow((alpha + E) * u0 / E, 1.0 / alpha); if (u1 <= exp(-x)) done = 1; } } return (x / beta); } else if (alpha > 1.0) /* Cheng and Feast */ { c1 = alpha - 1.0; c2 = (alpha - 1.0 / (6.0 * alpha)) / c1; c3 = 2.0 / c1; c4 = c3 + 2.0; while (done == 0) { do { u1 = drand48(); u2 = drand48(); if (alpha > 2.5) u1 = u2 + (1.0 - 1.86 * u1) / sqrt(alpha); } while (!(0.0 < u1 && u1 < 1.0)); w = c2 * u2 / u1; if ((c3 * u1 + w + 1.0 / w) <= c4) done = 1; else if (c3 * log(u1) - log(w) + w < 1.0) done = 1; } return (c1 * w / beta); } else /* alpha = 1.0 so exponential */ /* c1 = 0.0 ; while (done==0) { u0 = drand48() ; c2 = u0 ; done2 = 0 ; while (done2==0 && done==0 ) { u1 = drand48() ; if (u0 <= u1) { x = c1 + c2 ; done = 1 ; done2 = 1 ; } else { u0 = drand48() ; if (u0 >= u1) done2 = 1 ; } } c1++ ; } /* while done==0 */ return (x / beta); } } /* Return univariate truncated normal; Geweke's algorithm */ /* (a,b) is interval to which normal is truncated; double prec endpoints mu is mean of normal, double prec sigma is std of normal, double prec la is integer; 1 = left endpoint is infinite; 0 = not infinite lb is integer; 1 = right endpoint is infinite; 0 = not infinite retvar is double precision variable for variate to be returned in */ geweke(a, b, mu, sigma, la, lb, retvar) double a, b, sigma, mu, *retvar; int la, lb; { int lflip; double eps = 2.0, t1 = 0.375, t2 = 2.18, t3 = 0.725, t4 = 0.45; double f(), normvect[2], drand48(), c1, c2, c, x, cdel, f1, f2, z, dabs(), y; double exprej(), f(), halfline(), halfnorm(), normrej(), unifrej(); void normvar(); if (la & lb) /* both endpoints infinite; return untruncated * normal */ { normvar(normvect); *retvar = normvect[0] * sigma + mu; return; } if (b <= a) /* 0-width interval */ { *retvar = a; return; } a = (a - mu) / sigma; b = (b - mu) / sigma; lflip = 0; /* haven't reversed signs */ if (la | lb) /* one endpoint is infinite */ x = halfline(a, b, &lflip, lb); else { c1 = a; c2 = b; if ((c1 * c2) < 0.0) /* (a,b) includes 0 */ { if ((c1 > -t1) && (c2 < t1)) x = unifrej(c1, c2, 1.0); else x = normrej(c1, c2); } else { if (c1 < 0.0) { c = c1; c1 = -c2; c2 = -c; lflip = 1; } f1 = f(c1); f2 = f(c2); if ((f2 < eps) || ((f1 / f2) > t2)) { if (c1 > t3) x = exprej(c1, c2); else x = halfnorm(c1, c2); } else x = unifrej(c1, c2); } } if (lflip) x = -x; y = x * sigma + mu; *retvar = y; } double exprej(c1, c2) double c1, c2; { double x, drand48(), z, u, c, log(), f(); c = c2 - c1; do { z = -log(drand48()) / c1; } while ((z > c) || (drand48() > f(z))); x = c1 + z; return (x); } double f(x) double x; { double exp(); return (exp(-0.5 * x * x)); } double halfline(a, b, lflipptr, lb) double a, b; int *lflipptr, lb; { double c1, c2, t4 = 0.45, u, x, z, drand48(), normvect[2], f(), log(); void normvar(); c1 = a; if (lb == 0) { c1 = -b; *lflipptr = 1; } if (c1 > t4) /* a large; exponential importance sampling */ { do { z = -log(drand48()) / c1; } while (drand48() > f(z)); x = c1 + z; } else /* a not large; full normal with rej */ /* do { normvar(normvect) ; x = normvect[0]; if (x < c1) x = normvect[1] ; } while (x < c1) ; } return(x) ; } double halfnorm(c1,c2) double c1,c2 ; { double x, dabs(), normvect[2]; void normvar() ; do { normvar(normvect) ; x = dabs(normvect[0]) ; if (x < c1 || x > c2) x = dabs(normvect[1]) ; } while (x < c1 || x > c2) ; return(x) ; } double normrej(c1,c2) double c1,c2 ; { double x, normvect[2]; void normvar() ; do { normvar(normvect) ; x = normvect[0] ; if (x < c1 || x > c2) x = normvect[1] ; } while (x < c1 || x > c2) ; return(x) ; } double unifrej(c1,c2,f1) double c1,c2,f1 ; { double cdel, u, x, drand48(), f() ; cdel = c2 - c1 ; do { x = c1 + cdel * drand48() ; } while (drand48() > (f(x)/f1) ) ; return(x) ; } /* ******** */ /* inprod */ /* ******** */ /* generate inner product of two double precision vectors a[] and b[] * are the vectors, n is their length */ double inprod(a, b, n) double a[], b[]; long n; { int i; double retval = 0.0; for (i = 0; i < n; i++) retval += a[i] * b[i]; return (retval); } /* ******** */ /* invwish */ /* ******** */ void invwish(parmmat, df, n, retmat) double parmmat[], retmat[]; int df, n; { double *temp; void wishart(), matinvrt(), matprint(); char *malloc(); temp = (double *) malloc(n * n * sizeof(double)); wishart(parmmat, df, n, temp); printf("temp \n"); matprint(temp, n, n); matinvrt(temp, retmat, n); free(temp); } /* generate standard logistic random variate */ double logisvar() { double u, drand48(), log(); u = drand48(); return (log(u / (1.0 - u))); } /* evaluate standard logistic cdf */ double logistc(x) double x; { double y, exp(); y = exp(x); return (y / (1.0 + y)); } /* evaluate standard logistic density */ double logistd(x) double x; { double y, exp(), pow(); y = exp(x); return (y / pow((1.0 + y), 2.0)); } /* quantile of standard logistic */ double logistq(x) double x; { double log(); return (log(x / (1.0 - x))); } /* add one double prec matrix to another */ /* dest -- address of destination matrix src -- address of matrix to be added into dest matrix rows, cols -- integer; dims of the 2 matrices sum overwrites dest */ void mataccum(dest, src, rows, cols) double dest[], src[]; int rows, cols; { int i, j, index; for (i = 0; i < rows; i++) for (j = 0; j < cols; j++) { index = cols * i + j; dest[index] += src[index]; } } /* Copy src matrix into dest matrix */ void matcopy(dest, src, rows, cols) double dest[], src[]; int rows, cols; { int i, j, index; for (i = 0; i < rows; i++) for (j = 0; j < cols; j++) { index = cols * i + j; dest[index] = src[index]; } } /* Return double-prec inverse of square non-singular double-prec matrix */ /* *************************** */ /* matinvrt */ /* Generic function to invert */ /* nonsingular square matrix. */ /* n is dimension of b and binv */ /* Pass square matrix, address */ /* of return matrix, & dim . */ /* *************************** */ void matinvrt(b, binv, n) double b[], binv[]; long n; /* b is matrix to be inverted */ /* binv is matrix in which results will be returned */ /* n is dimension of b and binv */ { /* The dimensions of a depend on the value of n that is passed to the * function. Therefore, we declare pointer to this array rather than * dimensioning it directly */ /* char *calloc() ; */ long i, j, k, nsq, twon, p, errflag; double pow(), sqrt(), dabs(), sum, m, *a, *temp, tol; char *malloc(); nsq = n * n; a = (double *) malloc(2 * nsq * sizeof(double)); temp = (double *) malloc(2 * n * sizeof(double)); for (i = 0; i < (2 * nsq); i++) a[i] = 0; for (i = 0; i < (2 * n); i++) temp[i] = 0; tol = 0.00000000001; /* changed from 0.00001 5/9/00 */ twon = 2 * n; for (i = 0; i < n; i++) /* construct augmented matrix */ { for (j = 0; j < n; j++) { a[twon * i + j] = b[n * i + j]; if (i == j) a[twon * i + j + n] = 1.0; else a[twon * i + j + n] = 0.0; } } for (i = 0; i < n - 1; i++) { for (p = i; (dabs(a[twon * p + i]) < tol) && (p < n); p++); if (p == n) { printf("Matrix inversion fails.\n"); exit(1); } else if (p != i) /* exchange rows */ { for (j = 0; j < twon; j++) { temp[j] = a[twon * p + j]; a[twon * p + j] = a[twon * i + j]; a[twon * i + j] = temp[j]; } } for (j = i + 1; j < n; j++) { m = a[twon * j + i] / a[twon * i + i]; for (k = 0; k < twon; k++) a[twon * j + k] -= m * a[twon * i + k]; } } if (dabs(a[twon * (n - 1) + (n - 1)]) < tol) { printf("Matrix inversion fails.\n"); exit(1); } else { for (i = (n - 1); i >= 0; i--) { m = a[twon * (i) + i]; for (j = 0; j < twon; j++) a[twon * (i) + j] /= m; for (j = i - 1; j >= 0; j--) { m = a[twon * j + i]; for (k = 0; k < twon; k++) a[twon * j + k] -= m * a[twon * i + k]; } } for (i = 0; i < n; i++) for (j = 0; j < n; j++) binv[n * i + j] = a[twon * i + n + j]; } free(a); free(temp); } /* Return double-prec inverse of 2x2 non-singular double-prec matrix */ double matinvt2(a, b) double a[], b[]; { double det2(), dabs(), d; d = det2(a); if (dabs(d) < .00000000001) { printf("Attempt to invert singular 2x2 matrix.\n"); exit(1); } else { b[0] = a[3] / d; b[1] = -a[1] / d; b[2] = -a[2] / d; b[3] = a[0] / d; } return; } /* Return double-prec inverse of 3x3 SYMMETRIC non-sing double-prec matrix */ double matinvt3(a, b) double a[], b[]; { double det3(), dabs(), d; d = det3(a); if (dabs(d) < .00001 || a[1] != a[3] || a[2] != a[6] || a[5] != a[7]) { printf("Attempt to invert singular or non-symmetric 3x3 matrix.\n"); exit(1); } else { b[0] = (a[4] * a[8] - a[5] * a[5]) / d; b[1] = b[3] = (-a[1] * a[8] + a[2] * a[5]) / d; b[2] = b[6] = (a[1] * a[5] - a[4] * a[2]) / d; b[4] = (a[0] * a[8] - a[2] * a[2]) / d; b[5] = b[7] = (-a[0] * a[5] + a[2] * a[1]) / d; b[8] = (a[0] * a[4] - a[1] * a[1]) / d; } return; } /* Return product of 2 double prec matrices */ /* mat1 -- address of one matrix mat2 -- address of other matrix m1 -- integer; number of rows in mat1 n1 -- integer; number of cols in mat1 n2 -- integer; number of cols in mat2 retmat -- double precision matrix in which product is returned */ void matmult(mat1, mat2, m1, n1, n2, retmat) double mat1[], mat2[], retmat[]; int m1, n1, n2; { int i, j, k; for (i = 0; i < m1; i++) { for (j = 0; j < n2; j++) { /* printf("%g\n",mat1[n1 * i +j]); */ retmat[n2 * i + j] = 0.0; for (k = 0; k < n1; k++) retmat[n2 * i + j] += mat1[n1 * i + k] * mat2[n2 * k + j]; } } } /* double matmult(mat1, mat2, m1, n1, n2, retmat) double **mat1, **mat2, **retmat; int m1, n1, n2 ; { int i, j, k ; for (i=0; i 0.0) phix = (1 + erf(x / sqrt(2.0))) / 2.0; else { if (x < 0) phix = erfc((-x) / sqrt(2.0)) / 2.0; else phix = .50000; } return (phix); } /* Return quantile of standard normal */ double normalz(p1) double p1; { double p[5], q[5], pow(), log(), sqrt(), lim = pow(10.0, -20.0), xp, pval, y; p[1] = -0.322232431088; p[2] = -1.0; p[3] = -0.342242088547; p[4] = -0.0204231210245; p[5] = -0.453642210148 * 0.0001; q[1] = 0.0993484626060; q[2] = 0.588581570495; q[3] = 0.531103462366; q[4] = 0.103537752850; q[5] = 0.38560700634 * .01; xp = 0.0; if (p1 > 0.5) pval = 1.0 - p1; else pval = p1; if (pval >= lim && pval != 0.5) { y = sqrt(log(1.0 / pow(pval, 2.0))); xp = y + ((((y * p[5] + p[4]) * y + p[3]) * y + p[2]) * y + p[1]) / ((((y * q[5] + q[4]) * y + q[3]) * y + q[2]) * y + q[1]); if (p1 < 0.5) xp = -xp; } return (xp); } /* Generate 2 indep standard normal variates; Marsaglia's Polar algorithm */ /* nrm -- double prec vector of length 2 in which the variates are returned */ void normvar(nrm) double *nrm; { double drand48(); double u1, u2, w, c, log(), sqrt(); w = 3.0; while (w > 1.0) { u1 = 2.0 * drand48() - 1.0; u2 = 2.0 * drand48() - 1.0; w = u1 * u1 + u2 * u2; } c = sqrt(-2.0 / w * log(w)); nrm[0] = c * u1; nrm[1] = c * u2; } /* randseq generate a random permutation of integers 0 to n - 1 */ randseq(intvect, n) int intvect[], n; { double drand48(), *a, tempd; int i, j, tempi; char *malloc(); a = (double *) malloc(n * sizeof(double)); for (i = 0; i < n; i++) { a[i] = drand48(); intvect[i] = i; } /* bubble sort the random numbers and their indices */ for (i = 0; i < n; i++) { for (j = i + 1; j < n; j++) if (a[j] < a[i]) { tempd = a[i]; tempi = intvect[i]; a[i] = a[j]; intvect[i] = intvect[j]; a[j] = tempd; intvect[j] = tempi; } } free(a); } /* ******************************************* */ /* readrand */ /* Initialize seed for random number generator */ /* */ /* ******************************************* * * readrand() * * { FILE *in ; int i, j, tempseed[3] ; unsigned short *seed48() ; * * * if ( (in = fopen( "/space/kcowles/libraries/seedfile","r" )) != NULL) { for * (i = 0; i < 3; i++) { fscanf( in, "%d", &tempseed[i] ) ; seed16v[i] = * tempseed[i] ; } } * * else { printf("Seed file cannot be opened for reading.\n") ; exit(1) ; } * * fclose(in) ; myptr = seed48(seed16v) ; } */ /* Composite Simpson's algorith for evaluating 1-dimensional definite integral*/ /* a,b -- double precision endpoints of interval f -- address of double prec function to be integrated n -- even pos integer; number of subintervals */ double simpson(a, b, n, f) double a, b, (*f) (); int n; { double h, XI0, XI1, XI2, X, XI, fx; int i; h = (b - a) / n; XI0 = (*f) (a) + (*f) (b); XI1 = XI2 = 0.0; for (i = 1; i < n; i++) { X = a + (double) i *h; fx = (*f) (X); if ((i % 2) == 0) XI2 += fx; else XI1 += fx; } XI = h * (XI0 + 2.0 * XI2 + 4.0 * XI1) / 3.0; return (XI); } /* Sort array; Shell-Metzner algorithm */ void sortarry(d, n) double d[]; int n; { int p, k, j, i, l, flips; double tmp; for (p = n / 2; p > 0; p /= 2) { k = n - p; for (j = 1; j <= k; j++) { i = j; do { flips = 0; l = i + p; if (d[i - 1] > d[l - 1]) { tmp = d[i - 1]; d[i - 1] = d[l - 1]; d[l - 1] = tmp; i = i - p; flips = 1; } } while (flips == 1 && i >= 1); } } } /* ****************************************** */ /* stdnorm */ /* generate vector of i.i.d. standard normals */ /* ****************************************** */ void stdnorm(hold, n) double hold[]; int n; { void normvar(); double normvect[2]; int i, j; for (i = 0; i < n; i += 2) { normvar(normvect); hold[i] = normvect[0]; if (i < n - 1) hold[i + 1] = normvect[1]; } } /* triinvrt -- inverse of double-precision upper triangular matrix */ /* A is the matrix, n is its dimension, hold is a double prec work vector of length n */ /* so inverse is overwritten into A */ double triinvrt(A, n, hold) double A[], hold[]; int n; { int i, j, k; double aii; for (i = 0; i < n; i++) { A[n * i + i] = 1.0 / A[n * i + i]; aii = -A[n * i + i]; if (i > 0) { for (j = 0; j < i; j++) { hold[j] = 0; for (k = j; k < i; k++) hold[j] += A[n * j + k] * A[n * k + i]; A[n * j + i] = aii * hold[j]; } } } } /* triinvrtl -- inverse of double-precision lower triangular matrix */ /* A is the matrix, n is its dimension, hold is a double prec work vector of length n */ /* so inverse is overwritten into A */ double triinvrtl(A, n, hold) double A[], hold[]; int n; { int i, j, k; double aii, tol = 0.0000000000001; for (i = 0; i < n; i++) { if (A[n * i + i] < tol) { printf("Error 1 in triinvrtl \n"); exit(1); } A[n * i + i] = 1.0 / A[n * i + i]; aii = -A[n * i + i]; if (i > 0) { for (j = 0; j < i; j++) { hold[j] = 0; for (k = j; k < i; k++) hold[j] += A[n * i + k] * A[n * k + j]; A[n * i + j] = aii * hold[j]; } } } } /* Generate a variate from a truncated normal */ /* Devroye's c.d.f. inversion algorithm */ double truncnrm(mu, sigma, a, b) double mu, sigma, a, b; { double normalphi(), normalz(), drand48(), u, g, h, x; u = drand48(); h = normalphi((a - mu) / sigma); printf("%10.7f %10.7f\n", h, normalphi((b - mu) / sigma)); g = h + u * (normalphi((b - mu) / sigma) - h); x = mu + sigma * normalz(g); return (x); } /* Generate a Student's t variate with d.f. = nu1 */ /* Ratio of uniforms algorithm */ double tvar(nu1) int nu1; { double a, bmin, bplus, u, u1, u2, x, v, bdiff; double sqrt(), pow(), drand48(); int done; a = 1.0; bplus = sqrt((2.0 * nu1) / (nu1 - 1.0) * pow(((nu1 + 1.0) / (nu1 - 1.0)), (-(nu1 + 1.0) / 2.0))); bmin = -1.0 * bplus; bdiff = bplus - bmin; done = 0; while (done == 0) { u1 = drand48(); u2 = drand48(); u = a * u1; v = bmin + bdiff * u2; x = v / u; if (u <= pow((1.0 + x * x / nu1), -(nu1 + 1.0) / 4.0)) done = 1; } return (x); } /* **************** */ /* updtseed */ /* Update seed file */ /* **************** * * updtseed() * * { FILE *out ; int i ; unsigned short *seed48() ; * * myptr = seed48(seed16v) ; out = * fopen("/space/kcowles/libraries/seedfile","w") ; for (i = 0; i < 3; i++) * fprintf( out, "%10u", *(myptr + i) ) ; fprintf( out, "\n" ) ; * fclose(out) ; } */ /* Multiply a column vector times a row vector to return a matrix */ void vectmult(colv, rowv, collen, rowlen, retmat) double colv[], rowv[], retmat[]; int collen, rowlen; { int i, j; for (i = 0; i < collen; i++) { for (j = 0; j < rowlen; j++) retmat[rowlen * i + j] = colv[i] * rowv[j]; } } /* Return the l-infinity norm of a vector */ double vectnorm(marray, n) double marray[]; int n; { double norm = 0.0; int i; for (i = 0; i < n; i++) { if (dabs(marray[i]) > norm) norm = dabs(marray[i]); } return (norm); } /* Generate double prec Weibull variate; Kalbfleish & Prentice param */ double weibvar(lambda, p) double lambda, p; { double y, u, temp, drand48(), pow(), log(); long i, j, k; u = drand48(); temp = -log(1.0 - u); y = pow(temp, (1.0 / p)) / lambda; return (y); } /* Generate a random Wishart matrix -- Odell and Feiveson algorithm */ void wishart(parmmat, df, n, retmat) int df, n; double parmmat[], retmat[]; { unsigned int i, j, k, l, nsq; double gammavar(), normvect[2]; void normvar(), mattrans(), chol(), matmult(); double sqrt(); long p = n; char *calloc(); double *chisqs, *normals, *cholparm, *choltran, *temp1, *temp2, *work; long *jpvt; char *malloc(); nsq = n * n; chisqs = (double *) malloc(n * sizeof(double)); normals = (double *) malloc(nsq * sizeof(double)); cholparm = (double *) malloc(nsq * sizeof(double)); choltran = (double *) malloc(nsq * sizeof(double)); temp1 = (double *) malloc(nsq * sizeof(double)); temp2 = (double *) malloc(nsq * sizeof(double)); work = (double *) malloc(n * sizeof(double)); jpvt = (long *) malloc(n * sizeof(double)); for (i = 0; i < (n); i++) chisqs[i] = 0; for (i = 0; i < (nsq); i++) normals[i] = 0; for (i = 0; i < (nsq); i++) cholparm[i] = 0; for (i = 0; i < (nsq); i++) choltran[i] = 0; for (i = 0; i < (nsq); i++) temp1[i] = 0; for (i = 0; i < (nsq); i++) temp2[i] = 0; for (i = 0; i < (n); i++) work[i] = 0; for (i = 0; i < (n); i++) jpvt[i] = 0; for (i = 0; i < n; i++) { chisqs[i] = gammavar((double) (df - i) / 2.0, 0.5); for (j = 0; j < n; j += 2) { normvar(normvect); normals[i * n + j] = normvect[0]; if (j < n - 1) normals[i * n + j + 1] = normvect[1]; } } temp1[0] = chisqs[0]; for (j = 1; j < n; j++) { temp1[(n + 1) * j] = chisqs[j]; for (i = 0; i < j; i++) { l = n * i + j; temp1[(n + 1) * j] += (normals[l] * normals[l]); if (i != j) { temp1[l] = normals[l] * sqrt(chisqs[i]); for (k = 0; k < i; k++) temp1[l] += (normals[n * k + i] * normals[n * k + j]); temp1[n * j + i] = temp1[l]; } } } /* cholparm will be lower triangular choleski decomp of parmmat */ chol(parmmat, cholparm, n); mattrans(cholparm, choltran, n, n); /* choltran = cholparm * transposed */ matmult(cholparm, temp1, n, n, n, temp2); matmult(temp2, choltran, n, n, n, retmat); free(chisqs); free(normals); free(cholparm); free(choltran); free(temp1); free(temp2); free(work); free(jpvt); } void wish2_2(parmmat, df, retmat) int df; double parmmat[], retmat[]; { double gammavar(), normvect[2]; void normvar(), mattrans(), chol(), matmult(); double sqrt(), chisqs[2], normals, cholparm[2][2], choltran[2][2]; double temp1[2][2], temp2[2][2]; long i, j, k; for (i = 0; i < 2; i++) chisqs[i] = gammavar((double) (df - i) / 2.0, 0.5); normvar(normvect); normals = normvect[0]; temp1[0][0] = chisqs[0]; temp1[0][1] = temp1[1][0] = normals * sqrt(chisqs[0]); temp1[1][1] = chisqs[1] + normals * normals; chol(parmmat, cholparm, 2); mattrans(cholparm, choltran, 2, 2); matmult(cholparm, temp1, 2, 2, 2, temp2); matmult(temp2, choltran, 2, 2, 2, retmat); } void wish2_2nint(parmmat, df, retmat) double parmmat[], retmat[], df; { double gammavar(), normvect[2]; void normvar(), mattrans(), chol(), matmult(); double sqrt(), chisqs[2], normals, cholparm[2][2], choltran[2][2]; double temp1[2][2], temp2[2][2]; long i, j, k; for (i = 0; i < 2; i++) { chisqs[i] = gammavar((df - (double) i) / 2.0, 0.5); printf("chisqs[%d] %7.4f \n", i, chisqs[i]); } normvar(normvect); normals = normvect[0]; temp1[0][0] = chisqs[0]; temp1[0][1] = temp1[1][0] = normals * sqrt(chisqs[0]); temp1[1][1] = chisqs[1] + normals * normals; chol(parmmat, cholparm, 2); mattrans(cholparm, choltran, 2, 2); matmult(cholparm, temp1, 2, 2, 2, temp2); matmult(temp2, choltran, 2, 2, 2, retmat); } theseus_src/statken_old.c000600 000765 000765 00000136251 12153671503 017173 0ustar00theobaltheobal000000 000000 /* statfunc.c */ /* Kate Cowles */ /* 02-06-93 */ /* 03-17-94 */ /* 09-09-94 -- functions removed that required CMLIB routines */ /* 12-14-94 -- added chol, det2, det3, matinvt2, matinvt3 */ /* 01-01-95 -- added matinvrt */ /* 04-22-95 -- added bivnormd */ /* 05-23-96 -- corrected wishart */ /* 05-29-96 -- added diricvar and weibvar */ /* 06-18-96 -- memory allocation improved by Ken Kleinman */ /* 07-30-98 -- added inprod */ /* 09-98 -- added adaptive */ /* 10-13-98 -- added cholleast */ /* 10-15-98 -- added triinvrt */ /* 07-29-99 -- added cholsum */ /* 07-30-99 -- added multltri and multutri */ /* 08-03-99 -- added choltsum and choltleast */ /* 04-02-2000 -- added backsubst and stdnorm */ /* 06-14-2000 -- added forsubst */ /* adaptive -- adaptive quadrature; Simpson's rule; not ready for use backsubst -- solve upper triangular system using backward substitution bivnormd -- bivariate normal density chol -- choleski decomposition of positive definite nxn matrix cholleast -- least squares using cholesky decomp choltleast -- least squares using upper triangular left sq rt cholsum -- choleski decomp of sum of pos def nxn mat and diagonal mat choltsum -- upper tri left sq rt of sum of pos def nxn mat and diagonal mat dabs -- double precision absolute value dmax -- double precision maximum of 2 double precision numbers dmin -- double precision minimum det2 -- double prec determinant of double prec 2x2 matrix det3 -- double prec determinant of double prec 3x3 matrix extremec -- extreme value (minimum) cdf extremed -- extreme value (minimum) density extremeq -- quantile of extreme value distrib extrevar -- random variate from extreme value distribution (minimum) forsubst -- solve lower triangular system using forward substitution gammavar -- random gamma variate geweke -- random variate from truncated normal; Geweke's algorithm inprod -- inner product of 2 double-prec vectors invwish -- inverse wishart random matrix logistd -- standard logistic density logistc -- standard logistic cdf logistq -- quantile of standard logistic logisvar -- random standard logistic variate matinvrt -- double prec inverse of double prec nonsing matrix matinvt2 -- double prec inverse of double prec 2x2 matrix matinvt3 -- double prec inverse of SYMMETRIC double prec 3x3 matrix matmult -- product of two matrices matnorm -- l-infinity norm of a matrix matprint -- print a double precision matrix mattrans -- transpose a matrix midpoint -- composite midpoint algorithm for 1-dim definite integrals multltri -- multiply a lower triangular matrix times a vector multltrim -- multiply a lower triangular matrix times a matrix multnorm -- generate a random multivariate normal vector multutri -- multiply an upper triangular matrix times a vector multutrim -- multiply an upper triangular matrix times a matrix normald -- normal density normalphi -- normal cdf normalz -- normal quantile normvar -- generate 2 normal(0,1) variates; Marsaglia's polar algorithm randseq -- generate random permutation of n integers readrand -- initialize seed for drand48() simpson -- composite Simpson's algorithm for 1-dim definite integrals sortarry -- sort an array; Shell-Metzner algorithm stdnorm -- generate vector of i.i.d. std normals triinvrt -- invert double-precision upper triangular matrix ; truncnrm -- random variate from truncated normal; inversion algorithm tvar -- generate random variate from t distrib updtseed -- update seed file for drand48 vectmult -- vectnorm -- l-infinity norm of a vector wishart -- random matrix from wishart distrib; Odell & Feivesen wish2_2 -- random 2x2 from wishart wish2_2nint -- random 2x2 from wishart ; noninteger df */ /* ******** */ /* adaptive */ /* ******** */ /* adaptive quadrature; Simpson's rule */ /* Burden and Faires algorithm 4.2 */ /* n maximum number of levels a, b left and right limits of integration eps desired accuracy f function to be evaluated */ double adaptive( n, a, b, eps, f) int n ; double a, b, eps, (*f)() ; { double TOL[20], A[20], H[20], FA[20], FC[20], FB[20], S[20], V[7]; int L[20]; double APP,FD,FE,S1,S2, dabs(); int I,LEV; APP = 0.0; I = 1; TOL[I] = 10.0 * eps; A[I] = a; H[I] = (b - a) / 2.0; FA[I] = f(a); FC[I] = f((a+H[I])); FB[I] = f(b); S[I] = H[I] * (FA[I] + 4.0 * FC[I] + FB[I]) / 3.0; L[I] = 1; while ((I > 0) ) { FD = f((A[I] + 0.5 * H[I])); FE = f((A[I] + 1.5 * H[I])); S1 = H[I] * (FA[I] + 4.0 * FD + FC[I]) / 6.0; S2 = H[I] * (FC[I] + 4.0 * FE + FB[I]) / 6.0; V[0] = A[I]; V[1] = FA[I]; V[2] = FC[I]; V[3] = FB[I]; V[4] = H[I]; V[5] = TOL[I]; V[6] = S[I]; LEV = L[I]; I--; /* line 100 */ /* printf("S0 %7.4f S1 %7.4f S2 %7.4f \n", V[6], S1, S2) ; */ if (dabs(S1 + S2 - V[6]) < V[5]) { APP = APP + (S1 + S2); /* printf("app %7.4f \n", APP) ; */ } else { if(LEV >= n) { printf("Number of levels exceeded in adaptive quadrature\n") ; exit(1) ; } else { I++ ; A[I] = V[0] + V[4]; FA[I] = V[2]; FC[I] = FE; FB[I] = V[3]; H[I] = 0.5 * V[4]; TOL[I] = 0.5 * V[5]; S[I] = S2; L[I] = LEV + 1; I++; A[I] = V[0]; FA[I] = V[1]; FC[I] = FD; FB[I] = V[2]; H[I] = H[I-1]; TOL[I] = TOL[I-1]; S[I] = S1; L[I] = L[I-1]; /* printf("level %d \n", L[I]) ; */ } } /* printf("i %d\n", I) ; */ } /* printf("just before return APP %7.4f\n", APP) ; */ return(APP); } /* ********************************************** */ /* backsubst */ /* solves upper triangular system L^T e = z for e */ /* parameters are L^T, e, z, and dim z */ /* ********************************************** */ void backsubst( Lt, e, z, n ) double Lt[], e[], z[] ; int n ; { int i, j, k ; double tempsum ; e[n-1] = z[n-1] / Lt[n * (n-1) + n-1] ; for (i = n-2; i >= 0; i--) { tempsum = 0.0 ; for (j = i+1; j < n; j++) tempsum += Lt[n * i + j] * e[j] ; e[i] = (z[i] - tempsum) / Lt[n * i + i] ; } } /* ******* */ /* bivnorm */ /* ******* */ /* bivariate normal density */ double bivnormd(x1, x2, mu1, mu2, sigma1sq, sigma2sq, sigma12) double x1, x2, mu1, mu2, sigma1sq, sigma2sq, sigma12 ; { double sqrt(), exp(), pow(), PI = 3.14159265359 ; double sigma1, sigma2, rho, det, denom, inside, whole ; sigma1 = sqrt(sigma1sq) ; sigma2 = sqrt(sigma2sq) ; rho = sigma12 / (sigma1 * sigma2) ; det = sigma1sq * sigma2sq - sigma12 * sigma12 ; denom = 1.0 - rho * rho ; inside = pow( (( x1 - mu1 ) / sigma1 ), 2.0) - 2.0 * rho * (x1 - mu1) * (x2 - mu2) / (sigma1 * sigma2) + pow( (( x2 - mu2 ) / sigma2 ), 2.0) ; whole = exp ( - inside / (2.0 * denom) ) / (2.0 * PI * sigma1 * sigma2 * sqrt( denom) ) ; return( whole ) ; } /* *********************************************************** */ /* cholleast */ /* computes least squares solution to Ax = b */ /* parameters are (choleski decomp of A), b, and x, and dim x */ /* *********************************************************** */ double cholleast( C, b, x, n ) double C[], b[], x[] ; int n ; { int i, j, k ; double *ty, tempsum ; char *malloc() ; ty = (double *) malloc(n * sizeof (double) ) ; ty[0] = b[0] / C[0] ; for (i = 1; i < n; i++) { tempsum = 0.0 ; for (j = 0; j < i; j++) tempsum += C[n * i + j] * ty[j] ; ty[i] = (b[i] - tempsum) / C[n * i + i] ; } x[n-1] = ty[n-1] / C[n * (n-1) + n-1] ; for (i = n-2; i >= 0; i--) { tempsum = 0.0 ; for (j = i+1; j < n; j++) tempsum += C[n * j + i] * x[j] ; x[i] = (ty[i] - tempsum) / C[n * i + i] ; } free(ty) ; } /* *********************************************************** */ /* choltleast */ /* computes least squares solution to Ax = b */ /* parameters are (upper tri left sq rt of A), b, and x, and dim x */ /* *********************************************************** */ double choltleast( C, b, x, n ) double C[], b[], x[] ; int n ; { int i, j, k ; double *ty, tempsum ; char *malloc() ; ty = (double *) malloc(n * sizeof (double) ) ; ty[n-1] = b[n-1] / C[n * (n-1) + n-1] ; for (i = n-2; i >= 0; i--) { tempsum = 0.0 ; for (j = i+1; j < n; j++) tempsum += C[n * i + j] * ty[j] ; ty[i] = (b[i] - tempsum) / C[n * i + i] ; } x[0] = ty[0] / C[0] ; for (i = 1; i < n; i++) { tempsum = 0.0 ; for (j = 0; j < i; j++) tempsum += C[n * j + i] * x[j] ; x[i] = (ty[i] - tempsum) / C[n * i + i] ; } free(ty) ; } /* **** */ /* chol */ /* **** */ /* Choleski decomposition of positive definite nxn matrix */ /* a is matrix to be factored; lower triangular factorization will be returned in l. n is dimension of a */ void chol(a, l, n) double a[], l[] ; long n ; { long i, j, k, nsq, errflag ; double pow(), sqrt(), sum ; double tol = .000000000000001 ; nsq = n * n ; if (a[0] > tol ) l[0] = sqrt(a[0]) ; else { printf("Error 1 in choleski decomposition.\n") ; exit(1) ; } for (j = 1; j < n; j++) l[n * j] = a[n * j] / l[0] ; for ( i = 1; i < n-1; i++) { sum = 0.0 ; for (k = 0 ; k < i; k ++) sum += l[ n * i + k] * l[n * i + k] ; if (a[n * i + i] - sum > tol) l[n * i + i] = sqrt(a[n * i + i] - sum) ; else { printf("Error 2 in choleski decomposition.\n") ; exit(1) ; } for (j = i + 1; j < n; j++) { sum = 0.0 ; for (k = 0; k < i; k++) sum += l[n * j + k] * l[n * i + k] ; l[n * j + i] = (a[n * j + i] - sum) / l[n * i + i] ; } } sum = 0.0 ; for (k = 0; k < n - 1; k++) sum += l[n * (n-1) + k] * l[n * (n-1) + k] ; if (a[n * (n-1) + n-1] - sum >= tol) l[n * (n-1) + n-1] = sqrt(a[n * (n-1) + n-1 ] - sum) ; else { printf("a[%d][%d] %7.4f sum %7.4f \n", n-1, n-1, a[n * (n-1) + n-1], sum) ; printf("Error 3 in choleski decomposition.\n") ; exit(1) ; } for (i = 0; i < n; i++) for (j = i + 1; j < n; j++) l[n * i + j] = 0.0 ; } /* ******* */ /* cholsum */ /* ******* */ /* Choleski decomposition of sum of pos def nxn mat and diagonal mat */ /* oldl is chol decomp of orig pos dev nxn mat */ /* d is vector of diagonal entries of second matrix */ /* Cholesky decomp is returned in l. n is dimension of orig mat */ void cholsum(oldl, d, l, n) double oldl[], d[], l[] ; long n ; { long i, j, k, nsq, errflag ; double pow(), sqrt(), sum1, sum2, tol = 0.000000001 ; nsq = n * n ; l[0] = sqrt(oldl[0] * oldl[0] + d[0]) ; if (l[0] < tol) { printf("Error 1 in choleski decomposition.\n") ; exit(1) ; } for (j = 1; j < n; j++) l[n * j] = oldl[0] * oldl[n * j] / l[0] ; for ( i = 1; i < n-1; i++) { sum1 = sum2 = 0.0 ; for (k = 0 ; k < i; k ++) { sum1 += oldl[ n * i + k] * oldl[n * i + k] ; sum2 += l[ n * i + k] * l[n * i + k] ; } sum1 += oldl[n * i + i] * oldl[n * i + i] ; /* sum1 is orig mat[i][i] */ l[n * i + i] = sqrt(sum1 + d[i] - sum2) ; if (l[n * i + i] < tol) { printf("Error 2 in choleski decomposition.\n") ; exit(1) ; } for (j = i + 1; j < n; j++) { sum1 = sum2 = 0.0 ; for (k = 0; k < i; k++) { sum1 += oldl[n * i + k] * oldl[n * j + k] ; sum2 += l[n * j + k] * l[n * i + k] ; } sum1 += oldl[n * i + i] * oldl[n * j + i] ; /* sum1 is orig mat[i][i] */ l[n * j + i] = (sum1 - sum2) / l[n * i + i] ; } } sum1 = sum2 = 0.0 ; for (k = 0; k < n - 1; k++) { sum1 += oldl[ n * (n - 1) + k] * oldl[n * (n-1) + k] ; sum2 += l[ n * (n-1) + k] * l[n * (n-1) + k] ; } sum1 += oldl[n * (n-1) + i] * oldl[n * (n-1) + i] ; /* sum1 is orig mat[n-1][n-1] */ l[n * (n-1) + n-1] = sqrt(sum1 + d[n-1] - sum2) ; if (l[n * (n-1) + n-1] < tol) { printf("Error 3 in choleski decomposition.\n") ; exit(1) ; } for (i = 0; i < n; i++) for (j = i + 1; j < n; j++) l[n * i + j] = 0.0 ; } /* ******* */ /* choltsum */ /* ******* */ /* upper triangular left sq root of sum of pos def nxn mat and diagonal mat */ /* oldl is upper triangular left sq rt of orig pos dev nxn mat */ /* d is vector of diagonal entries of second matrix */ /* result s returned in l. n is dimension of orig mat */ void choltsum(oldl, d, l, n) double oldl[], d[], l[] ; long n ; { long i, j, k, nsq, errflag, index ; double pow(), sqrt(), sum1, sum2, tol = 0.000000000001 ; nsq = n * n ; index = n * (n-1) + n-1 ; l[index ] = sqrt(oldl[index] * oldl[index] + d[n-1]) ; if (l[index] < tol) { printf("Error 1 in choleski decomposition.\n") ; exit(1) ; } for (j = n-2; j >= 0; j--) l[n * j + n - 1] = oldl[index] * oldl[n * j + n-1] / l[index] ; for ( i = n-2; i > 0; i--) { sum1 = sum2 = 0.0 ; for (k = n-1 ; k > i; k--) { sum1 += oldl[ n * i + k] * oldl[n * i + k] ; sum2 += l[ n * i + k] * l[n * i + k] ; } sum1 += oldl[n * i + i] * oldl[n * i + i] ; /* sum1 is orig mat[i][i] */ l[n * i + i] = sqrt(sum1 + d[i] - sum2) ; if (l[n * i + i] < tol) { printf("Error 2 in choleski decomposition.\n") ; exit(1) ; } for (j = i - 1; j >= 0; j--) { sum1 = sum2 = 0.0 ; for (k = n-1; k > i; k--) { sum1 += oldl[n * i + k] * oldl[n * j + k] ; sum2 += l[n * j + k] * l[n * i + k] ; } sum1 += oldl[n * i + i] * oldl[n * j + i] ; /* sum1 is orig mat[i][i] */ l[n * j + i] = (sum1 - sum2) / l[n * i + i] ; } } sum1 = sum2 = 0.0 ; for (k = n-1; k > 0; k--) { sum1 += oldl[ 0 + k] * oldl[0 + k] ; sum2 += l[ 0 + k] * l[0 + k] ; } sum1 += oldl[0 + i] * oldl[0 + i] ; /* sum1 is orig mat[0][0] */ l[0] = sqrt(sum1 + d[0] - sum2) ; if (l[0] < tol) { printf("Error 3 in choleski decomposition.\n") ; exit(1) ; } for (i = 0; i < n; i++) for (j = 0; j < i; j++) l[n * i + j] = 0.0 ; } /* Return double precision absolute value */ double dabs(x) double x; { double y ; return( (x < 0.0) ? -x : x) ; } /* Return the maximum of 2 double-precision numbers */ double dmax(x,y) double x, y ; { return( (x >= y) ? x : y ) ; } /* Return the minimum of 2 double-precision numbers */ double dmin(x,y) double x, y ; { return( (x <= y ) ? x : y ) ; } /* return double precision determinant of double prec 2x2 matrix */ double det2(a) double a[] ; { return( (double)(a[0] * a[3] - a[1] * a[2]) ) ; } /* return double precision determinant of double prec 3x3 matrix */ double det3(a) double a[] ; { return( a[0] * a[4] * a[8] + 2.0 * a[1] * a[2] * a[5] - a[1] * a[1] * a[8] - a[0] * a[5] * a[5] - a[4] * a[2] * a[2] ) ; } /***********************/ /* diricvar */ /* Dirichlet rand vars */ /***********************/ /* Return double precision vector of Dirichlet variates */ /* alpha is parameter vector n is length of alpha retvect is vector of length n in which to return variate */ double diricvar( alpha, n, retvect ) double alpha[], retvect[] ; long n ; { double gammavar(), *y, sumy ; long i,j,k ; char *malloc() ; y = (double *) malloc(n, sizeof (double) ) ; for (i = 0; i < n; i++) y[i] = 0.0 ; sumy = 0.0 ; for (i = 0; i < n; i++) { y[i] = gammavar( alpha[i], 1.0) ; sumy += y[i] ; } for (i = 0; i < n; i++) retvect[i] = y[i] / sumy ; free(y) ; } /* extreme value cdf */ double extremec(x) double x ; { double exp() ; return( 1.0 - exp( - exp(x) ) ) ; } /* extreme value density */ double extremed(x) double x ; { double exp() ; return( exp(x - exp(x) ) ) ; } /* return quantile of extreme value distribution */ double extremeq(x) double x ; { double log() ; return( log( -log(1.0 - x)) ); } /* return random variate from extreme value distribution */ double extrevar() { double log(), u, drand48() ; u = drand48() ; return( log( -log(1.0 - u)) ); } /* ********************************************** */ /* forsubst */ /* solves lower triangular system L e = z for e */ /* parameters are L, e, z, and dim z */ /* ********************************************** */ void forsubst( L, e, z, n ) double L[], e[], z[] ; int n ; { int i, j, k ; double tempsum ; e[0] = z[0] / L[0] ; for (i = 1; i < n; i++) { tempsum = 0.0 ; for (j = 0; j < i; j++) tempsum += L[n * i + j] * e[j] ; e[i] = (z[i] - tempsum) / L[n * i + i] ; } } /* Return a gamma(alpha,beta) variate */ /* Return a gamma(alpha,beta) variate */ /* alpha -- shape parameter; double prec beta -- scale parameter; double prec */ double gammavar(alpha,beta) double alpha, beta ; { double u0, u1, u2, x, c1, c2, c3, c4, w ; double E, pow(), log(), drand48(), exp(), sqrt() ; int done = 0, done2 ; /* if (alpha <= 0.0 || beta <= 0.0) */ if (alpha < 0.0 || beta < 0.0) { printf("negative parm for gamma\n") ; exit(1); } E = exp(1.0) ; if (alpha <1.0) /* Ahrens and Dieter */ { while (done==0) { u0 = drand48() ; u1 = drand48() ; if (u0 > E/(alpha + E) ) { x = -log( (alpha + E) * (1.0 - u0) / (alpha * E) ) ; if (u1 <= pow(x, alpha - 1)) done = 1 ; } else { x = pow( (alpha + E) * u0 / E, 1.0 / alpha ) ; if (u1 <= exp(-x) ) done = 1 ; } } return(x / beta) ; } else if (alpha > 1.0) /* Cheng and Feast */ { c1 = alpha - 1.0 ; c2 = (alpha - 1.0 / (6.0 * alpha)) / c1 ; c3 = 2.0 / c1 ; c4 = c3 + 2.0 ; while (done==0) { do { u1 = drand48() ; u2 = drand48() ; if (alpha > 2.5) u1 = u2 + (1.0 - 1.86 * u1) / sqrt(alpha) ; } while ( !(0.0 < u1 && u1 < 1.0)) ; w = c2 * u2 / u1 ; if ((c3 * u1 + w + 1.0 / w) <= c4) done = 1 ; else if (c3 * log(u1) - log(w) + w < 1.0) done = 1 ; } return (c1 * w / beta) ; } else /* alpha = 1.0 so exponential */ { c1 = 0.0 ; while (done==0) { u0 = drand48() ; c2 = u0 ; done2 = 0 ; while (done2==0 && done==0 ) { u1 = drand48() ; if (u0 <= u1) { x = c1 + c2 ; done = 1 ; done2 = 1 ; } else { u0 = drand48() ; if (u0 >= u1) done2 = 1 ; } } c1++ ; } /* while done==0 */ return (x / beta) ; } } /* Return univariate truncated normal; Geweke's algorithm */ /* (a,b) is interval to which normal is truncated; double prec endpoints mu is mean of normal, double prec sigma is std of normal, double prec la is integer; 1 = left endpoint is infinite; 0 = not infinite lb is integer; 1 = right endpoint is infinite; 0 = not infinite retvar is double precision variable for variate to be returned in */ geweke(a,b,mu,sigma,la,lb, retvar) double a,b,sigma,mu, *retvar ; int la, lb; { int lflip ; double eps = 2.0, t1 = 0.375, t2 = 2.18, t3 = 0.725, t4 = 0.45 ; double f(), normvect[2], drand48(), c1, c2, c, x, cdel, f1, f2, z, dabs(), y ; double exprej(), f(), halfline(), halfnorm(), normrej(), unifrej() ; void normvar(); if (la & lb) /* both endpoints infinite; return untruncated normal */ { normvar(normvect) ; *retvar = normvect[0] * sigma + mu ; return ; } if (b <= a) /* 0-width interval */ { *retvar = a ; return ; } a = (a - mu) / sigma ; b = (b - mu) / sigma ; lflip = 0 ; /* haven't reversed signs */ if (la | lb) /* one endpoint is infinite */ x = halfline(a,b, &lflip, lb) ; else { c1 = a ; c2 = b ; if ((c1 * c2) < 0.0) /* (a,b) includes 0 */ { if ((c1 > -t1) && (c2 < t1)) x = unifrej(c1,c2,1.0) ; else x = normrej(c1,c2) ; } else { if (c1 < 0.0) { c = c1 ; c1 = -c2 ; c2 = -c ; lflip = 1 ; } f1 = f(c1) ; f2 = f(c2) ; if ( (f2 < eps) || ( (f1/f2) > t2) ) { if (c1 > t3) x = exprej(c1,c2) ; else x = halfnorm(c1,c2) ; } else x = unifrej(c1,c2) ; } } if (lflip) x = -x; y = x * sigma + mu ; *retvar = y ; } double exprej(c1,c2) double c1, c2 ; { double x, drand48(), z, u, c, log(), f() ; c = c2 - c1 ; do { z = -log(drand48()) / c1 ; } while ( (z > c) || (drand48() > f(z)) ) ; x = c1 + z ; return(x) ; } double f(x) double x ; { double exp() ; return(exp(-0.5 * x *x) ) ; } double halfline(a,b,lflipptr,lb) double a,b ; int *lflipptr, lb ; { double c1, c2, t4 = 0.45, u, x, z, drand48(), normvect[2], f(), log() ; void normvar(); c1 = a ; if (lb==0) { c1 = -b ; *lflipptr = 1 ; } if (c1 > t4) /* a large; exponential importance sampling */ { do { z = -log(drand48()) / c1 ; } while (drand48() > f(z) ) ; x = c1 + z ; } else /* a not large; full normal with rej */ { do { normvar(normvect) ; x = normvect[0]; if (x < c1) x = normvect[1] ; } while (x < c1) ; } return(x) ; } double halfnorm(c1,c2) double c1,c2 ; { double x, dabs(), normvect[2]; void normvar() ; do { normvar(normvect) ; x = dabs(normvect[0]) ; if (x < c1 || x > c2) x = dabs(normvect[1]) ; } while (x < c1 || x > c2) ; return(x) ; } double normrej(c1,c2) double c1,c2 ; { double x, normvect[2]; void normvar() ; do { normvar(normvect) ; x = normvect[0] ; if (x < c1 || x > c2) x = normvect[1] ; } while (x < c1 || x > c2) ; return(x) ; } double unifrej(c1,c2,f1) double c1,c2,f1 ; { double cdel, u, x, drand48(), f() ; cdel = c2 - c1 ; do { x = c1 + cdel * drand48() ; } while (drand48() > (f(x)/f1) ) ; return(x) ; } /* ******** */ /* inprod */ /* ******** */ /* generate inner product of two double precision vectors a[] and b[] are the vectors, n is their length */ double inprod(a,b,n) double a[],b[] ; long n ; { int i ; double retval = 0.0 ; for (i = 0; i < n; i++) retval += a[i] * b[i] ; return(retval) ; } /* ******** */ /* invwish */ /* ******** */ void invwish(parmmat, df, n, retmat) double parmmat[], retmat[] ; int df, n ; { double *temp ; void wishart(), matinvrt(), matprint() ; char *malloc() ; temp = (double *) malloc(n * n * sizeof (double) ) ; wishart(parmmat, df, n, temp) ; printf("temp \n") ; matprint( temp, n, n) ; matinvrt(temp, retmat, n) ; free(temp) ; } /* generate standard logistic random variate */ double logisvar() { double u, drand48(), log() ; u = drand48() ; return( log(u / (1.0 - u) ) ) ; } /* evaluate standard logistic cdf */ double logistc(x) double x; { double y, exp() ; y = exp(x) ; return( y / (1.0 + y) ); } /* evaluate standard logistic density */ double logistd(x) double x; { double y, exp(), pow() ; y = exp(x) ; return( y / pow((1.0 + y), 2.0) ) ; } /* quantile of standard logistic */ double logistq(x) double x; { double log() ; return( log( x / (1.0 - x)) ) ; } /* add one double prec matrix to another */ /* dest -- address of destination matrix src -- address of matrix to be added into dest matrix rows, cols -- integer; dims of the 2 matrices sum overwrites dest */ void mataccum(dest,src,rows,cols) double dest[], src[] ; int rows, cols ; { int i, j, index ; for (i = 0; i < rows; i++ ) for (j = 0; j < cols; j++) { index = cols * i + j ; dest[index] += src[index] ; } } /* Copy src matrix into dest matrix */ void matcopy(dest,src,rows,cols) double dest[], src[] ; int rows, cols ; { int i, j, index ; for (i = 0; i < rows; i++ ) for (j = 0; j < cols; j++) { index = cols * i + j ; dest[index] = src[index] ; } } /* Return double-prec inverse of square non-singular double-prec matrix */ /* *************************** */ /* matinvrt */ /* Generic function to invert */ /* nonsingular square matrix. */ /* n is dimension of b and binv */ /* Pass square matrix, address */ /* of return matrix, & dim . */ /* *************************** */ void matinvrt(b, binv, n) double b[], binv[] ; long n ; /* b is matrix to be inverted */ /* binv is matrix in which results will be returned */ /* n is dimension of b and binv */ { /* The dimensions of a depend on the value of n that is passed to the function. Therefore, we declare pointer to this array rather than dimensioning it directly */ /* char *calloc() ; */ long i, j, k, nsq, twon, p, errflag ; double pow(), sqrt(), dabs(), sum, m, *a, *temp, tol ; char *malloc() ; nsq = n * n ; a = (double *) malloc( 2 * nsq* sizeof (double) ) ; temp = (double *) malloc(2 * n* sizeof (double) ) ; for (i = 0; i < (2 * nsq) ; i++) a[i]=0; for (i = 0; i < (2 * n) ; i++) temp[i]=0; tol = 0.00000000001 ; /* changed from 0.00001 5/9/00 */ twon = 2 * n ; for (i = 0; i < n; i++) /* construct augmented matrix */ { for (j = 0; j < n; j++) { a[twon * i + j] = b[n * i + j] ; if (i == j) a[twon * i + j + n] = 1.0 ; else a[twon * i + j + n] = 0.0 ; } } for (i = 0; i < n - 1; i++) { for (p = i; (dabs(a[twon * p + i]) < tol) && (p < n); p++); if (p == n) { printf("Matrix inversion fails.\n") ; exit(1) ; } else if (p != i) /* exchange rows */ { for (j = 0; j < twon; j++) { temp[j] = a[twon * p + j] ; a[twon * p + j] = a[twon * i + j] ; a[twon * i + j] = temp[j] ; } } for (j = i + 1; j < n; j++) { m = a[twon * j + i] / a[twon * i + i] ; for (k = 0; k < twon; k++) a[twon * j + k] -= m * a[twon * i + k] ; } } if (dabs(a[twon * (n - 1) + (n - 1)]) < tol) { printf("Matrix inversion fails.\n") ; exit(1) ; } else { for (i = (n - 1); i >= 0; i--) { m = a[twon * (i) + i] ; for (j = 0; j < twon; j++) a[twon * (i) + j] /= m ; for (j = i - 1; j >= 0; j--) { m = a[twon * j + i] ; for (k = 0; k < twon; k++) a[twon * j + k] -= m * a[twon * i + k] ; } } for (i = 0; i < n; i++) for (j = 0; j < n; j++) binv[n * i + j] = a[twon * i + n + j] ; } free(a); free(temp); } /* Return double-prec inverse of 2x2 non-singular double-prec matrix */ double matinvt2(a, b) double a[], b[] ; { double det2(), dabs(), d ; d = det2(a) ; if (dabs(d) < .00000000001) { printf("Attempt to invert singular 2x2 matrix.\n") ; exit(1) ; } else { b[0] = a[3] / d ; b[1] = - a[1] / d ; b[2] = - a[2] / d ; b[3] = a[0] / d ; } return ; } /* Return double-prec inverse of 3x3 SYMMETRIC non-sing double-prec matrix */ double matinvt3(a, b) double a[], b[] ; { double det3(), dabs(), d ; d = det3(a) ; if (dabs(d) < .00001 || a[1] != a[3] || a[2] != a[6] || a[5] != a[7] ) { printf("Attempt to invert singular or non-symmetric 3x3 matrix.\n") ; exit(1) ; } else { b[0] = (a[4] * a[8] - a[5] * a[5]) / d ; b[1] = b[3] = (- a[1] * a[8] + a[2] * a[5]) / d ; b[2] = b[6] = (a[1] * a[5] - a[4] * a[2]) / d ; b[4] = ( a[0] * a[8] - a[2] * a[2]) / d ; b[5] = b[7] = (- a[0] * a[5] + a[2] * a[1]) / d ; b[8] = ( a[0] * a[4] - a[1] * a[1]) / d ; } return ; } /* Return product of 2 double prec matrices */ /* mat1 -- address of one matrix mat2 -- address of other matrix m1 -- integer; number of rows in mat1 n1 -- integer; number of cols in mat1 n2 -- integer; number of cols in mat2 retmat -- double precision matrix in which product is returned */ void matmult(mat1, mat2, m1, n1, n2, retmat) double mat1[], mat2[], retmat[]; int m1, n1, n2 ; { int i, j, k ; for (i = 0; i < m1; i++) { for (j = 0; j < n2; j++) { /* printf("%g\n",mat1[n1 * i +j]); */ retmat[n2 * i + j] = 0.0 ; for (k = 0; k < n1; k++) retmat[n2 * i + j] += mat1[n1 * i + k] * mat2[n2 * k + j]; } } } /* double matmult(mat1, mat2, m1, n1, n2, retmat) double **mat1, **mat2, **retmat; int m1, n1, n2 ; { int i, j, k ; for (i=0; i 0.0) phix = (1 + erf(x /sqrt(2.0))) / 2.0 ; else { if (x < 0) phix = erfc( (-x) / sqrt(2.0)) / 2.0 ; else phix = .50000 ; } return(phix) ; } /* Return quantile of standard normal */ double normalz(p1) double p1 ; { double p[5], q[5], pow(), log(), sqrt(), lim = pow(10.0,-20.0), xp, pval, y ; p[1] = -0.322232431088 ; p[2] = -1.0 ; p[3] = -0.342242088547 ; p[4] = -0.0204231210245 ; p[5] = -0.453642210148 * 0.0001 ; q[1] = 0.0993484626060 ; q[2] = 0.588581570495 ; q[3] = 0.531103462366 ; q[4] = 0.103537752850 ; q[5] = 0.38560700634 * .01 ; xp = 0.0 ; if (p1 > 0.5) pval = 1.0 - p1 ; else pval = p1 ; if (pval >= lim && pval != 0.5) { y = sqrt(log(1.0/pow(pval,2.0))) ; xp = y + ((((y * p[5] + p[4]) * y + p[3]) * y + p[2]) * y + p[1]) / ((((y * q[5] + q[4]) * y + q[3]) * y + q[2]) * y + q[1]) ; if (p1 < 0.5) xp = - xp ; } return(xp) ; } /* Generate 2 indep standard normal variates; Marsaglia's Polar algorithm */ /* nrm -- double prec vector of length 2 in which the variates are returned */ void normvar(nrm) double *nrm; { double drand48() ; double u1, u2, w, c, log(), sqrt() ; w = 3.0 ; while (w > 1.0 ) { u1 = 2.0 * drand48() - 1.0 ; u2 = 2.0 * drand48() - 1.0 ; w = u1 * u1 + u2 * u2 ; } c = sqrt( -2.0 / w * log(w)) ; nrm[0] = c * u1 ; nrm[1] = c * u2 ; } /* randseq generate a random permutation of integers 0 to n - 1 */ randseq(intvect, n) int intvect[], n ; { double drand48(), *a, tempd ; int i, j, tempi ; char *malloc() ; a = (double *) malloc(n * sizeof (double) ) ; for (i = 0; i < n; i++) { a[i] = drand48() ; intvect[i] = i ; } /* bubble sort the random numbers and their indices */ for (i = 0; i < n; i++ ) { for (j = i + 1 ; j < n; j++) if (a[j] < a[i]) { tempd = a[i] ; tempi = intvect[i] ; a[i] = a[j] ; intvect[i] = intvect[j] ; a[j] = tempd ; intvect[j] = tempi ; } } free(a) ; } /* ******************************************* */ /* readrand */ /* Initialize seed for random number generator */ /* */ /* ******************************************* readrand() { FILE *in ; int i, j, tempseed[3] ; unsigned short *seed48() ; if ( (in = fopen( "/space/kcowles/libraries/seedfile","r" )) != NULL) { for (i = 0; i < 3; i++) { fscanf( in, "%d", &tempseed[i] ) ; seed16v[i] = tempseed[i] ; } } else { printf("Seed file cannot be opened for reading.\n") ; exit(1) ; } fclose(in) ; myptr = seed48(seed16v) ; } */ /* Composite Simpson's algorith for evaluating 1-dimensional definite integral*/ /* a,b -- double precision endpoints of interval f -- address of double prec function to be integrated n -- even pos integer; number of subintervals */ double simpson(a,b,n,f) double a,b,(*f)() ; int n ; { double h, XI0, XI1, XI2, X, XI, fx ; int i; h = (b - a) / n ; XI0 = (*f)(a) + (*f)(b) ; XI1 = XI2 = 0.0 ; for (i = 1; i < n; i++) { X = a + (double) i * h ; fx = (*f)(X) ; if ((i % 2) == 0 ) XI2 += fx ; else XI1 += fx; } XI = h * (XI0 + 2.0 * XI2 + 4.0 * XI1) / 3.0 ; return (XI) ; } /* Sort array; Shell-Metzner algorithm */ void sortarry(d, n) double d[]; int n; { int p, k, j, i, l, flips ; double tmp ; for (p = n/2; p > 0; p/= 2) { k = n - p ; for (j = 1; j <=k; j++) { i = j ; do { flips = 0 ; l = i + p ; if (d[i-1] > d[l-1]) { tmp = d[i-1] ; d[i-1] = d[l-1] ; d[l-1] = tmp ; i = i - p ; flips = 1 ; } } while (flips == 1 && i >= 1) ; } } } /* ****************************************** */ /* stdnorm */ /* generate vector of i.i.d. standard normals */ /* ****************************************** */ void stdnorm(hold, n) double hold[] ; int n ; { void normvar() ; double normvect[2] ; int i, j ; for (i = 0; i < n; i+=2) { normvar(normvect) ; hold[i] = normvect[0] ; if (i < n-1) hold[i+1] = normvect[1] ; } } /* triinvrt -- inverse of double-precision upper triangular matrix */ /* A is the matrix, n is its dimension, hold is a double prec work vector of length n */ /* so inverse is overwritten into A */ double triinvrt(A, n, hold) double A[], hold[] ; int n ; { int i, j, k ; double aii ; for (i = 0; i < n; i++) { A[n*i + i] = 1.0 / A[n * i + i] ; aii = -A[n * i + i] ; if (i > 0) { for (j = 0; j < i; j++) { hold[j] = 0 ; for (k = j; k < i; k++) hold[j] += A[n * j + k] * A[n * k + i] ; A[n * j + i] = aii * hold[j] ; } } } } /* triinvrtl -- inverse of double-precision lower triangular matrix */ /* A is the matrix, n is its dimension, hold is a double prec work vector of length n */ /* so inverse is overwritten into A */ double triinvrtl(A, n, hold) double A[], hold[] ; int n ; { int i, j, k ; double aii, tol = 0.0000000000001 ; for (i = 0; i < n; i++) { if (A[n * i + i] < tol) { printf("Error 1 in triinvrtl \n") ; exit(1) ; } A[n*i + i] = 1.0 / A[n * i + i] ; aii = -A[n * i + i] ; if (i > 0) { for (j = 0; j < i; j++) { hold[j] = 0 ; for (k = j; k < i; k++) hold[j] += A[n * i + k] * A[n * k + j] ; A[n * i + j] = aii * hold[j] ; } } } } /* Generate a variate from a truncated normal */ /* Devroye's c.d.f. inversion algorithm */ double truncnrm(mu, sigma, a, b) double mu, sigma, a, b ; { double normalphi(), normalz(), drand48(), u, g, h, x ; u = drand48() ; h = normalphi( (a - mu) / sigma ) ; printf("%10.7f %10.7f\n", h, normalphi( (b - mu) / sigma) ) ; g = h + u * (normalphi( (b - mu) / sigma) - h) ; x = mu + sigma * normalz(g) ; return(x) ; } /* Generate a Student's t variate with d.f. = nu1 */ /* Ratio of uniforms algorithm */ double tvar(nu1) int nu1 ; { double a, bmin, bplus, u, u1, u2, x, v, bdiff ; double sqrt(), pow(), drand48() ; int done ; a = 1.0 ; bplus = sqrt( (2.0 * nu1) / ( nu1 - 1.0) * pow( ((nu1 + 1.0)/(nu1 - 1.0)), ( -(nu1 + 1.0) / 2.0))) ; bmin = -1.0 * bplus ; bdiff = bplus - bmin ; done = 0 ; while (done == 0) { u1 = drand48() ; u2 = drand48() ; u = a * u1 ; v = bmin + bdiff * u2 ; x = v / u ; if (u <= pow( (1.0 + x * x / nu1) , - (nu1 + 1.0)/4.0 ) ) done = 1 ; } return(x) ; } /* **************** */ /* updtseed */ /* Update seed file */ /* **************** updtseed() { FILE *out ; int i ; unsigned short *seed48() ; myptr = seed48(seed16v) ; out = fopen("/space/kcowles/libraries/seedfile","w") ; for (i = 0; i < 3; i++) fprintf( out, "%10u", *(myptr + i) ) ; fprintf( out, "\n" ) ; fclose(out) ; } */ /* Multiply a column vector times a row vector to return a matrix */ void vectmult(colv,rowv,collen,rowlen,retmat) double colv[], rowv[], retmat[] ; int collen, rowlen ; { int i, j ; for (i = 0; i < collen; i++) { for (j = 0; j < rowlen; j++) retmat[rowlen * i + j] = colv[i] * rowv[j] ; } } /* Return the l-infinity norm of a vector */ double vectnorm(marray,n) double marray[] ; int n; { double norm = 0.0 ; int i ; for (i = 0; i < n; i++) { if (dabs(marray[i]) > norm) norm = dabs(marray[i]) ; } return(norm) ; } /* Generate double prec Weibull variate; Kalbfleish & Prentice param */ double weibvar( lambda, p ) double lambda, p; { double y, u, temp, drand48(), pow(), log() ; long i,j,k ; u = drand48() ; temp = - log(1.0 -u) ; y = pow( temp, (1.0 / p) ) / lambda ; return(y) ; } /* Generate a random Wishart matrix -- Odell and Feiveson algorithm */ void wishart(parmmat, df, n, retmat) int df, n ; double parmmat[], retmat[] ; { unsigned int i, j, k, l, nsq ; double gammavar(), normvect[2]; void normvar(),mattrans(), chol(), matmult() ; double sqrt() ; long p = n ; char *calloc() ; double *chisqs, *normals, *cholparm, *choltran, *temp1, *temp2, *work ; long *jpvt ; char *malloc() ; nsq = n*n; chisqs = (double *) malloc(n* sizeof (double) ) ; normals = (double *) malloc(nsq* sizeof (double) ) ; cholparm = (double *) malloc(nsq* sizeof (double) ) ; choltran = (double *) malloc(nsq* sizeof (double) ) ; temp1 = (double *) malloc(nsq* sizeof (double) ) ; temp2 = (double *) malloc(nsq* sizeof (double) ) ; work = (double *) malloc(n* sizeof (double) ) ; jpvt = (long *) malloc(n* sizeof (double) ) ; for (i = 0; i < (n) ; i++) chisqs[i]=0; for (i = 0; i < (nsq) ; i++) normals[i]=0; for (i = 0; i < (nsq) ; i++) cholparm[i]=0; for (i = 0; i < (nsq) ; i++) choltran[i]=0; for (i = 0; i < (nsq) ; i++) temp1[i]=0; for (i = 0; i < (nsq) ; i++) temp2[i]=0; for (i = 0; i < (n) ; i++) work[i]=0; for (i = 0; i < (n) ; i++) jpvt[i]=0; for (i = 0; i < n; i++) { chisqs[i] = gammavar( (double) (df - i) / 2.0, 0.5) ; for (j=0; j < n; j+= 2) { normvar(normvect) ; normals[i * n + j] = normvect[0] ; if (j < n-1) normals[i * n + j + 1] = normvect[1] ; } } temp1[0] = chisqs[0] ; for (j = 1; j < n; j++ ) { temp1[(n + 1) * j] = chisqs[j] ; for (i = 0; i < j; i++) { l = n * i + j ; temp1[(n + 1) * j] += (normals[l] * normals[l] ) ; if (i != j) { temp1[l] = normals[l] * sqrt(chisqs[i]) ; for (k = 0; k < i; k++) temp1[l] += (normals[n * k + i] * normals[n * k + j] ) ; temp1[n * j + i] = temp1[l] ; } } } /* cholparm will be lower triangular choleski decomp of parmmat */ chol(parmmat, cholparm, n) ; mattrans(cholparm, choltran, n, n) ; /* choltran = cholparm transposed */ matmult(cholparm, temp1, n, n, n, temp2) ; matmult(temp2, choltran, n, n, n, retmat) ; free( chisqs ); free( normals); free( cholparm); free( choltran); free( temp1); free( temp2); free( work); free( jpvt); } void wish2_2(parmmat, df, retmat) int df ; double parmmat[], retmat[] ; { double gammavar(), normvect[2]; void normvar(),mattrans(), chol(), matmult() ; double sqrt(), chisqs[2], normals, cholparm[2][2], choltran[2][2] ; double temp1[2][2], temp2[2][2] ; long i, j, k ; for (i = 0; i < 2; i++) chisqs[i] = gammavar( (double)( df - i) / 2.0, 0.5 ); normvar(normvect) ; normals = normvect[0] ; temp1[0][0] = chisqs[0] ; temp1[0][1] = temp1[1][0] = normals * sqrt(chisqs[0]) ; temp1[1][1] = chisqs[1] + normals * normals ; chol(parmmat, cholparm,2) ; mattrans(cholparm, choltran, 2,2) ; matmult(cholparm, temp1, 2,2,2, temp2) ; matmult(temp2, choltran, 2,2,2, retmat) ; } void wish2_2nint(parmmat, df, retmat) double parmmat[], retmat[], df ; { double gammavar(), normvect[2]; void normvar(),mattrans(), chol(), matmult() ; double sqrt(), chisqs[2], normals, cholparm[2][2], choltran[2][2] ; double temp1[2][2], temp2[2][2] ; long i, j, k ; for (i = 0; i < 2; i++) { chisqs[i] = gammavar( (df - (double) i) / 2.0, 0.5 ); printf("chisqs[%d] %7.4f \n", i, chisqs[i]) ; } normvar(normvect) ; normals = normvect[0] ; temp1[0][0] = chisqs[0] ; temp1[0][1] = temp1[1][0] = normals * sqrt(chisqs[0]) ; temp1[1][1] = chisqs[1] + normals * normals ; chol(parmmat, cholparm,2) ; mattrans(cholparm, choltran, 2,2) ; matmult(cholparm, temp1, 2,2,2, temp2) ; matmult(temp2, choltran, 2,2,2, retmat) ; } theseus_src/termcol.c000644 000765 000765 00000011106 12153671503 016330 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #ifdef _WIN32 /* regular */ const char tc_black[] = ""; const char tc_red[] = ""; const char tc_green[] = ""; const char tc_yellow[] = ""; const char tc_blue[] = ""; const char tc_purple[] = ""; const char tc_cyan[] = ""; const char tc_white[] = ""; /* bold (xterm) or light (console) */ const char tc_BLACK[] = ""; const char tc_RED[] = ""; const char tc_GREEN[] = ""; const char tc_YELLOW[] = ""; const char tc_BLUE[] = ""; const char tc_PURPLE[] = ""; const char tc_CYAN[] = ""; const char tc_WHITE[] = ""; /* underline */ const char tc_ublack[] = ""; const char tc_ured[] = ""; const char tc_ugreen[] = ""; const char tc_uyellow[] = ""; const char tc_ublue[] = ""; const char tc_upurple[] = ""; const char tc_ucyan[] = ""; const char tc_uwhite[] = ""; /* blink */ const char tc_bblack[] = ""; const char tc_bred[] = ""; const char tc_bgreen[] = ""; const char tc_byellow[] = ""; const char tc_bblue[] = ""; const char tc_bpurple[] = ""; const char tc_bcyan[] = ""; const char tc_bwhite[] = ""; /* inverse */ const char tc_iblack[] = ""; const char tc_ired[] = ""; const char tc_igreen[] = ""; const char tc_iyellow[] = ""; const char tc_iblue[] = ""; const char tc_ipurple[] = ""; const char tc_icyan[] = ""; const char tc_iwhite[] = ""; /* concealed */ const char tc_cblack[] = ""; const char tc_cred[] = ""; const char tc_cgreen[] = ""; const char tc_cyellow[] = ""; const char tc_cblue[] = ""; const char tc_cpurple[] = ""; const char tc_ccyan[] = ""; const char tc_cwhite[] = ""; const char tc_NC[] = ""; #else /* regular */ const char tc_black[] = "\033[0;30m"; const char tc_red[] = "\033[0;31m"; const char tc_green[] = "\033[0;32m"; const char tc_yellow[] = "\033[0;33m"; const char tc_blue[] = "\033[0;34m"; const char tc_purple[] = "\033[0;35m"; const char tc_cyan[] = "\033[0;36m"; const char tc_white[] = "\033[0;37m"; /* bold (xterm) or light (console) */ const char tc_BLACK[] = "\033[1;30m"; const char tc_RED[] = "\033[1;31m"; const char tc_GREEN[] = "\033[1;32m"; const char tc_YELLOW[] = "\033[1;33m"; const char tc_BLUE[] = "\033[1;34m"; const char tc_PURPLE[] = "\033[1;35m"; const char tc_CYAN[] = "\033[1;36m"; const char tc_WHITE[] = "\033[1;37m"; /* underline */ const char tc_ublack[] = "\033[4;30m"; const char tc_ured[] = "\033[4;31m"; const char tc_ugreen[] = "\033[4;32m"; const char tc_uyellow[] = "\033[4;33m"; const char tc_ublue[] = "\033[4;34m"; const char tc_upurple[] = "\033[4;35m"; const char tc_ucyan[] = "\033[4;36m"; const char tc_uwhite[] = "\033[4;37m"; /* blink */ const char tc_bblack[] = "\033[5;30m"; const char tc_bred[] = "\033[5;31m"; const char tc_bgreen[] = "\033[5;32m"; const char tc_byellow[] = "\033[5;33m"; const char tc_bblue[] = "\033[5;34m"; const char tc_bpurple[] = "\033[5;35m"; const char tc_bcyan[] = "\033[5;36m"; const char tc_bwhite[] = "\033[5;37m"; /* inverse */ const char tc_iblack[] = "\033[7;30m"; const char tc_ired[] = "\033[7;31m"; const char tc_igreen[] = "\033[7;32m"; const char tc_iyellow[] = "\033[7;33m"; const char tc_iblue[] = "\033[7;34m"; const char tc_ipurple[] = "\033[7;35m"; const char tc_icyan[] = "\033[7;36m"; const char tc_iwhite[] = "\033[7;37m"; /* concealed */ const char tc_cblack[] = "\033[8;30m"; const char tc_cred[] = "\033[8;31m"; const char tc_cgreen[] = "\033[8;32m"; const char tc_cyellow[] = "\033[8;33m"; const char tc_cblue[] = "\033[8;34m"; const char tc_cpurple[] = "\033[8;35m"; const char tc_ccyan[] = "\033[8;36m"; const char tc_cwhite[] = "\033[8;37m"; const char tc_NC[] = "\033[0m"; #endif theseus_src/termcol.h000644 000765 000765 00000004751 12153671503 016345 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef TERMCOL_SEEN #define TERMCOL_SEEN /* regular */ extern const char tc_black[]; extern const char tc_red[]; extern const char tc_green[]; extern const char tc_yellow[]; extern const char tc_blue[]; extern const char tc_purple[]; extern const char tc_cyan[]; extern const char tc_white[]; /* bold (xterm) or light (console) */ extern const char tc_BLACK[]; extern const char tc_RED[]; extern const char tc_GREEN[]; extern const char tc_YELLOW[]; extern const char tc_BLUE[]; extern const char tc_PURPLE[]; extern const char tc_CYAN[]; extern const char tc_WHITE[]; /* underline */ extern const char tc_ublack[]; extern const char tc_ured[]; extern const char tc_ugreen[]; extern const char tc_uyellow[]; extern const char tc_ublue[]; extern const char tc_upurple[]; extern const char tc_ucyan[]; extern const char tc_uwhite[]; /* blink */ extern const char tc_bblack[]; extern const char tc_bred[]; extern const char tc_bgreen[]; extern const char tc_byellow[]; extern const char tc_bblue[]; extern const char tc_bpurple[]; extern const char tc_bcyan[]; extern const char tc_bwhite[]; /* inverse */ extern const char tc_iblack[]; extern const char tc_ired[]; extern const char tc_igreen[]; extern const char tc_iyellow[]; extern const char tc_iblue[]; extern const char tc_ipurple[]; extern const char tc_icyan[]; extern const char tc_iwhite[]; /* concealed */ extern const char tc_cblack[]; extern const char tc_cred[]; extern const char tc_cgreen[]; extern const char tc_cyellow[]; extern const char tc_cblue[]; extern const char tc_cpurple[]; extern const char tc_ccyan[]; extern const char tc_cwhite[]; extern const char tc_NC[]; #endif theseus_src/theseus.1000644 000765 000765 00000055562 12153671503 016277 0ustar00theobaltheobal000000 000000 .\" use 'man groff_man' to see the man page format macros .\" ---------------------------------------------------------------------------- .TH THESEUS 1 "11 October 2012" "Brandeis University" "Likelihood Rocks" .\" ---------------------------------------------------------------------------- .SH NAME .\" ---- .\" .B theseus \- Maximum likelihood, multiple simultaneous superpositions with statistical analysis .\" ---------------------------------------------------------------------------- .SH SYNOPSIS .\" -------- .\" .B theseus [\-aAbBcCdDeEfFgGhHiIjklLmMnNoOpPqQrRsStTuvVwWxXyYZ] .I pdbfile1 [pdbfile2 ...] .P and .P .B theseus_align [\-aAbBcCdDeEfFgGhHiIjklLmMnNoOpPqQrRsStTuvVwWxXyYZ] \-f .I pdbfile1 [pdbfile2 ...] .P Default usage is equivalent to: .P .B theseus \-a0 \-e2 \-g1 \-i200 \-k-1 \-p1e-7 \-r theseus \-v \-P0 .I your.pdb .\" ---------------------------------------------------------------------------- .SH DESCRIPTION .\" ----------- .\" .B Theseus superpositions a set of macromolecular structures simultaneously using the method of maximum likelihood (ML), rather than the conventional least-squares criterion. .B Theseus assumes that the structures are distributed according to a matrix Gaussian distribution and that the eigenvalues of the atomic covariance matrix are hierarchically distributed according to an inverse gamma distribution. This ML superpositioning model produces much more accurate results by essentially downweighting variable regions of the structures and by correcting for correlations among atoms. .P .B Theseus operates in two main modes, a mode for superimposing structures with identical sequences and a mode for structures with different sequences but similar structures: .IP (1) A mode for superpositioning macromolecules with identical sequences and numbers of residues, for instance, multiple models in an NMR family or multiple structures from different crystal forms of the same protein. In this mode, .B Theseus will read every model in every file on the command line and superposition them. .IP Example: .IP .B theseus .I 1s40.pdb .IP In the above example, .I 1s40.pdb is a pdb file of 10 NMR models. .IP (2) An "alignment" mode for superpositioning structures with different sequences, for example, multiple structures of the cytochrome c protein from different species or multiple mutated structures of hen egg white lysozyme. This mode requires the user to supply a sequence alignment file of the structures being superpositioned (see option .B "\-A" and "FILE FORMATS" below). Additionally, it may be necessary to supply a mapfile that tells .B theseus which PDB structure files correspond to which sequences in the alignment (see option .B "\-M" and "FILE FORMATS" below). When superpositioning based on a seqeunce alignment, .B theseus uses a novel maximum likelihood algorithm for superpositioning multiple structures that include arbitrary gaps and insertions relative to each other. Unlike other algorithms for simultaneous superpositioning of multiple structures, our Expectation-Maximization algorithm uses all available data by including all residues aligned with gaps in the calculations. In this mode, if there are multiple structural models in a PDB file, .B theseus only reads the first model in each file on the command line. In other words, .B theseus treats the files on the command line as if there were only one structure per file. .IP Example 1: .IP .B theseus \-A cytc.aln \-M cytc.filemap d1cih__.pdb d1csu__.pdb d1kyow_.pdb .IP In the above example, d1cih__.pdb, d1csu__.pdb, and d1kyow_.pdb are pdb files of cytochrome c domains from the SCOP database. .IP Example 2: .IP .B theseus_align \-f d1cih__.pdb d1csu__.pdb d1kyow_.pdb .IP In this example, the .B theseus_align script is called to do the hard work for you. It will calculate a sequence alignment and then superimpose based on that alignment. The script .B theseus_align takes the same options as the .B theseus program. Note, the first few lines of this script must be modified for your system, since it calls an external multiple sequence alignment program to do the alignment. See the .B examples/ directory for more details, including example files. .\" ---------------------------------------------------------------------------- .SH OPTIONS .\" ------- .\" .SS Algorithmic options, defaults in {brackets}: .TP .B "\-\-amber" Do special processing for AMBER8 formatted PDB files .IP Most people will never need to use this long option, unless you are processing MD traces from AMBER. AMBER puts the atom names in the wrong column in the PDB file. .TP .PD .BI "\-a [" selection ] Atoms to include in the superposition. This option takes two types of arguments, either (1) a number specifying a preselected set of atom types, or (2) an explict PDB-style, colon-delimited list of the atoms to include. .IP For the preselected atom type subsets, the following integer options are available: .IP .PD 0 .RS 8 .IP \(bu 2 0, alpha carbons for proteins, C1\' atoms for nucleic acids .IP \(bu 2 1, backbone .IP \(bu 2 2, all .IP \(bu 2 3, alpha and beta carbons .IP \(bu 2 4, all heavy atoms (no hydrogens) .RE .PD .IP Note, only the .B "\-a0" option is available when superpositioning structures with different sequences. .IP To custom select an explicit set of atom types, the atom types must be specified exactly as given in the PDB file field, including spaces, and the atom-types must encapsulated in quotation marks. Multiple atom types must be delimited by a colon. For example, .IP .B "\-a' N : CA : C : O ' .IP would specify the atom types in the peptide backbone. .TP .B "\-c" Use ML atomic covariance weighting (fit correlations, much slower) .IP Unless you have many different structures with few residues, fitting the correlation matrix is likely unwarranted statistically due to a plethora of parameters and a paucity of data. .TP .BI "\-e [" n ] Embedding algorithm for initializing the average structure .PD 0 .RS 8 .IP \(bu 2 0 = none; use randomly chosen model .IP \(bu 2 {2} = {ML embedded structure} .RE .PD .TP .BI "\-f" Only read the first model of a multi-model PDB file .TP .BI "\-g [" n ] Hierarchical model for variances .PD 0 .RS 8 .IP \(bu 2 0 = none (may not converge) .IP \(bu 2 {1} = inverse gamma distribution .RE .PD .TP .B "\-h" Help/usage .TP .BI "\-i [" nnn ] Maximum iterations, {200} .TP .BI "\-k [" n ] constant minimum variance {\-1} {if set to negative value, the minimum variance is determined empirically} .TP .BI "\-p [" precision ] Requested relative precision for convergence, {1e\-7} .TP .BI "\-r [" "root name" ] Root name to be used in naming the output files, {theseus} .TP .BI "\-s [" n\-n:... ] Residue selection (e.g. \-s15\-45:50\-55), {all} .TP .BI "\-S [" n\-n:... ] Residues to exclude (e.g. \-S15-\45:50\-55) {none} .IP The previous two options have the same format. Residue (or alignment column) ranges are indicated by beginning and end separated by a dash. Multiple ranges, in any arbitrary order, are separated by a colon. Chains may also be selected by giving the chain ID immediately preceding the residue range. For example, .B \-sA1\-20:A40\-71 will only include residues 1 through 20 and 40 through 70 in chain A. Chains cannot be specified when superpositioning structures with different sequences. .TP .B "\-v" use ML variance weighting (no correlations) {default} .PD .SS Input/output options: .TP .BI "\-A [" "sequence alignment file" ] Sequence alignment file to use as a guide (CLUSTAL or A2M format) .IP For use when superpositioning structures with different sequences. See "FILE FORMATS" below. .TP .B "\-E" Print expert options .TP .B "\-F" Print FASTA files of the sequences in PDB files and quit .IP A useful option when superpositioning structures with different sequences. The files output with this option can be aligned with a multiple sequence alignment program such as CLUSTAL or MUSCLE, and the resulting output alignment file used as .B theseus input with the .B "\-A" option. .TP .B "\-h" Help/usage .TP .B "\-I" Just calculate statistics for input file; don't superposition .TP .BI "\-M [" mapfile ] File that maps PDB files to sequences in the alignment. .IP A simple two-column formatted file; see "FILE FORMATS" below. Used with mode 2. .TP .B "\-n" Don't write transformed pdb file .TP .BI "\-o [" "reference structure" ] Reference file to superposition on, all rotations are relative to the first model in this file .IP For example, 'theseus \-o cytc1.pdb cytc1.pdb cytc2.pdb cytc3.pdb' will superposition the structures and rotate the entire final superposition so that the structure from cytc1.pdb is in the same orientation as the structure in the original cytc1.pdb PDB file. .TP .B "\-O" Olve's segID file .IP Useful output when superpositioning structures with different sequences (mode 2). In 'theseus_sup.pdb', the main output superposition PDB file, the segID field now holds the number of the sequence alignment column that it belongs to. This number, divided by 100, is also echoed in the B-factor field. When using .B O (or any other capable molecular visualization program), one can then color by B-factor ranges and immediately see in the superposition which regions of the structure are aligned in the sequence alignment file. An additional file is also output, called 'theseus_olve.pdb' which only contains the very atoms that were included in the ML superposition calculation. That is, it will only contain alpha carbons or phosphorous atoms, and it will only contain atoms from the columns selected with the .B "\-s" or .B "\-S" options. Requested by Olve Peersen of Colorado State University. .TP .B "\-V" Version .PD .SS Principal components analysis: .TP .B "\-C" Use covariance matrix for PCA (correlation matrix is default) .TP .BI "\-P [" nnn ] Number of principal components to calculate {0} .IP In both of the above, the corresponding principal component is written in the B-factor field of the output PDB file. Usually only the first few PCs are of any interest (maybe up to six). .PD .\" ---------------------------------------------------------------------------- EXAMPLES .\" -------- .\" .B theseus .I 2sdf.pdb .P .B theseus \-l \-r new2sdf .I 2sdf.pdb .P .B theseus \-s15\-45 \-P3 .I 2sdf.pdb .P .B theseus \-A .I cytc.aln \-M .I cytc.mapfile \-o .I cytc1.pdb \-s1\-40 .I cytc1.pdb cytc2.pdb cytc3.pdb cytc4.pdb .\" ---------------------------------------------------------------------------- .SH ENVIRONMENT .\" ----------- .\" You can set the environment variable 'PDBDIR' to your PDB file directory and .B theseus will look there after the present working directory. For example, in the C shell (tcsh or csh), you can put something akin to this in your .cshrc file: setenv PDBDIR '/usr/share/pdbs/' .\" ---------------------------------------------------------------------------- .SH FILE FORMATS .\" ------------ .\" .P .B Theseus will read standard PDB formatted files (see ). Every effort has been made for the program to accept nonstandard CNS and X-PLOR file formats also. .P Two other files deserve mention, a sequence alignment file and a mapfile. .SS Sequence alignment file When superpositioning structures with different residue identities (where the lengths of each the macromolecules in terms of residues are not necessarily equal), a sequence alignment file must be included for .B theseus to use as a guide (specified by the .B "\-A" option). .B Theseus accepts both CLUSTAL and A2M (FASTA) formatted multiple sequence alignment files. .PD .P NOTE 1: The residue sequence in the alignment must match exactly the residue sequence given in the coordinates of the PDB file. That is, there can be no missing or extra residues that do not correspond to the sequence in the PDB file. An easy way to ensure that your sequences exactly match the PDB files is to generate the sequences using .B theseus' .B "\-F" option, which writes out a FASTA formatted sequence file of the chain(s) in the PDB files. The files output with this option can then be aligned with a multiple sequence alignment program such as CLUSTAL or MUSCLE, and the resulting output alignment file used as .B theseus input with the .B "\-A" option. .PD .P NOTE 2: Every PDB file must have a corresponding sequence in the alignment. However, not every sequence in the alignment needs to have a corresponding PDB file. That is, there can be extra sequences in the alignment that are not used for guiding the superposition. .SS PDB \-> Sequence mapfile If the names of the PDB files and the names of the corresponding sequences in the alignemnt are identical, the mapfile may be omitted. Otherwise, .B Theseus needs to know which sequences in the alignment file correspond to which PDB structure files. This information is included in a mapfile with a very simple format (specified with the .B "\-M" option). There are only two columns separated by whitespace: the first column lists the names of the PDB structure files, while the second column lists the corresponding sequence names exactly as given in the multiple sequence alignment file. .P An example of the mapfile: .P .PD 0 cytc1.pdb seq1 .P cytc2.pdb seq2 .P cytc3.pdb seq3 .PD .SH SCREEN OUTPUT Theseus provides output describing both the progress of the superpositioning and several statistics for the final result: .TP .B Least-squares : The standard deviation for the superposition, based on the conventional assumption of no correlation and equal variances. Basically equal to the RMSD from the average structure. .TP .B Classical LS pairwise : The conventional RMSD for the superposition, the average RMSD for all pairwise combinations of structures in the ensemble. .TP .B Maximum Likelihood : The ML analog of the standard deviation for the superposition. When assuming that the correlations are zero (a diagonal covariance matrix), this is equal to the square root of the harmonic average of the variances for each atom. In contrast, the 'Least-squares ' given above reports the square root of the arithmetic average of the variances. The harmonic average is always less than the arithmetic average, and the harmonic average downweights large values proportional to their magnitude. This makes sense statistically, because when combining values one should weight them by the reciprocal of their variance (which is in fact what the ML superpositioning method does). .TP .B Log Likelihood: The final log likelihood of the superposition, assuming the matrix Gaussian distribution of the structures and the hierarchical inverse gamma distribution of the eigenvalues of the covariance matrix. .TP .B AIC: The Akaike Information Criterion for the final superposition. This is an important statistic in likelihood analysis and model selection theory. It allows an objective comparison of multiple theoretical models with different numbers of parameters. In this case, the higher the number the better. There is a tradeoff between fit to the data and the number of parameters being fit. Increasing the number of parameters in a model will always give a better fit to the data, but it also increases the uncertainty of the estimated values. The AIC criterion finds the best combination by (1) maximizing the fit to the data while (2) minimizing the uncertainty due to the number of parameters. In the superposition case, one can compare the least squares superposition to the maximum likelihood superposition. The method (or model) with the higher AIC is preferred. A difference in the AIC of 2 or more is considered strong statistical evidence for the better model. .TP .B "BIC:" The Bayesian Information Criterion. Similar to the AIC, but with a Bayesian emphasis. .TP .B Rotational, translational, covar chi^2: The reduced chi-squared statistic for the fit of the structures to the model. With a good fit it should be close to 1.0, which indicates a perfect fit of the data to the statistical model. In the case of least-squares, the assumed model is a matrix Gaussian distribution of the structures with equal variances and no correlations. For the ML fits, the assumed models can either be (1) unequal variances and no correlations, as calculated with the .B "\-v" option [default] or (2) unequal variances and correlations, as calculated with the .B "\-c" option. This statistic is for the superposition only, and does not include the fit of the covariance matrix eigenvalues to an inverse gamma distribution. See 'Omnibus chi^2' below. .TP .B Hierarchical minimum var: The hierarchical fit of the inverse gamma distribution constrains the variances of the atoms by making large ones smaller and small ones larger. This statistic reports the minimum possible variance given the inferred inverse gamma parameters. .TP .B Hierarchical var (alpha, gamma) chi^2: The reduced chi-squared for the inverse gamma fit of the covariance matrix eigenvalues. As before, it should ideally be close to 1.0. The two values in the parentheses are the ML estimates of the scale and shape parameters, respectively, for the inverse gamma distribtuion. .TP .B Omnibus chi^2: The overall reduced chi-squared statistic for the entire fit, including the rotations, translations, covariances, and the inverse gamma parameters. This is probably the most important statistic for the superposition. In some cases, the inverse gamma fit may be poor, yet the overall fit is still very good. Again, it should ideally be close to 1.0, which would indicate a perfect fit. However, if you think it is too large, make sure to compare it to the chi^2 for the least-squares fit; it's probably not that bad after all. A large chi^2 often indicates a violation of the assumptions of the model. The most common violation is when superpositioning two or more independent domains that can rotate relative to each other. If this is the case, then there will likely be not just one Gaussian distribution, but several mixed Gaussians, one for each domain. Then, it would be better to superposition each domain independently. .TP .B skewness, skewness Z-value, kurtosis & kurtosis Z-value: The skewness and kurtosis of the residuals. Both should be 0.0 if the residuals fit a Gaussian distribution perfectly. They are followed by the P-value for the statistics. This is a very stringent test; residuals can be very non-Gaussian and yet the estimated rotations, translations, and covariance matrix may still be rather accurate. .TP .B FP error in transformed coordinates: The empirically determined floating point error in the coordinates after rotation and translation. .TP .B Minimum RMSD error per atom: The empirically determined minimum RMSD error per atom, based on the floating point error of the computer. .TP .B Data pts, Free params, D/P: The total number of data points given all observed structures, the number of parameters being fit in the model, and the data-to-parameter ratio. .TP .B Median structure: The structure that is overall most similar to the average structure. This can be considered to be the most "typical" structure in the ensemble. .TP .B Total rounds: The number of iterations that the algorithm took to converge. .TP .B Fractional precision: The actual precision that the algorithm converged to. .SH OUTPUT FILES Theseus writes out the following files: .TP .B "theseus_sup.pdb" The final superposition, rotated to the principle axes of the mean structure. .TP .B "theseus_ave.pdb" The estimate of the mean structure. .TP .B theseus_cor.mat, theseus_cov.mat The atomic correlation matrix and covariance matrices, based on the final superposition. The format is suitable for input to GNU's .B octave. These are the matrices used in the Principal Components Analysis. .TP .B theseus_embed_ave.pdb The average structure as calculated by S. Lele's EDMA embedding algorithm, used as the starting point for the maximum likelihood iterations. .TP .B theseus_residuals.txt The normalized residuals of the superposition. These can be analyzed for deviations from normality (whether they fit a standard Gaussian distribution). E.g., the chi^2, skewness, and kurtosis statistics are based on these values. .TP .B theseus_transf.txt The final transformation rotation matrices and translation vectors. .TP .B theseus_variances.txt The vector of estimated variances for each atom. .PD .P When Principal Components are calculated (with the .B "\-P" option), the following files are also produced: .TP .B theseus_pcvecs.txt The principal component vectors. .TP .B theseus_pcstats.txt Simple statistics for each principle component (loadings, variance explained, etc.). .TP .B theseus_pcN_ave.pdb The average structure with the Nth principal component written in the temperature factor field. .TP .B theseus_pcN.pdb The final superposition with the Nth principal component written in the temperature factor field. This file is omitted when superpositioning molecules with different residue sequences (mode 2). .\" ---------------------------------------------------------------------------- .SH BUGS .\" ---- .\" Please send me (DLT) reports of all problems. .\" ---------------------------------------------------------------------------- .SH RESTRICTIONS .\" ------------ .\" .B Theseus is .I not a structural alignment program. The structure-based alignment problem is completely different from the structural superposition problem. In order to do a structural superposition, there must be a 1-to-1 mapping that associates the atoms in one structure with the atoms in the other structures. In the simplest case, this means that structures must have equivalent numbers of atoms, such as the models in an NMR PDB file. For structures with different numbers of residues/atoms, superpositioning is only possible when the sequences have been aligned previously. Finding the best sequence alignment based on only structural information is a difficult problem, and one for which there is currently no maximum likelihood approach. Extending .B theseus to address the structural alignment problem is an ongoing research project. .\" ---------------------------------------------------------------------------- .SH AUTHOR .\" ------ .\" Douglas L. Theobald .br dtheobald@brandeis.edu .\" ---------------------------------------------------------------------------- .SH CITATION .\" ----- .\" When using .B theseus in publications please cite: .P Douglas L. Theobaldand Phillip A. Steindel (2012) .br "Optimal simultaneous superpositioning of multiple structures with missing data." .br Bioinformatics 28(15):1972-1979 The following papers also report .B theseus developments: .P Douglas L. Theobald and Deborah S. Wuttke (2006) .br "Empirical Bayes models for regularizing maximum likelihood estimation in the matrix Gaussian Procrustes problem." .br PNAS 103(49):18521-18527 .P Douglas L. Theobald and Deborah S. Wuttke (2006) .br "THESEUS: Maximum likelihood superpositioning and analysis of macromolecular structures." .br Bioinformatics 22(17):2171-2172 .P Douglas L. Theobald and Deborah S. Wuttke (2008) .br "Accurate structural correlations from maximum likelihood superpositions." .br PLoS Computational Biology 4(2):e43 .\" --------------------------------------------------------------------------- .SH HISTORY .\" ------- .\" Long, tedious, and sordid. theseus_src/theseus.c000644 000765 000765 00000134365 12153671503 016360 0ustar00theobaltheobal000000 000000 /******************************************************************* * -/_|:|_|_\- * * File: theseus.c * * Function: THESEUS: Maximum likelihood superpositioning of * multiple macromolecular structures * * Author(s): Douglas L. Theobald * Biochemistry Department * Brandeis University * MS 009 * 415 South St * Waltham, MA 02454-9110 * * dtheobald@gmail.com * dtheobald@brandeis.edu * * Copyright: Copyright (c) 2004-2013 Douglas L. Theobald * * THESEUS is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License as * published by the Free Software Foundation; either version 2 of * the License, or (at your option) any later version. * * THESEUS is distributed in the hope that it will be useful, but * WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public * License along with THESEUS in the file 'COPYING'; if not, write * to the: * * Free Software Foundation, Inc., * 59 Temple Place, Suite 330, * Boston, MA 02111-1307 USA * * Source: started anew. * * Notes: * * Change History: * 9/6/04 3:24 PM Started source * ******************************************************************/ #include "theseus.h" #include "theseuslib.h" const gsl_rng_type *T; gsl_rng *r2; #if 0 //defined(__APPLE__) #include #include #include #include #include #include static double start_time, end_time; #endif /* global declarations (necessary for leave(), I think) */ CdsArray *baseA = NULL; /* main array of selected pdb cds, never modified after read */ PDBCdsArray *pdbA = NULL; /* array holding all of the pdb file coordinate info, much of it unused in the actual calculations */ static void leave(int sig); int ConvertDryden(char *fp_name, const int dim, const int forms, const int lmarks); int ConvertLele_freeform(char *fp_name, const int dim, const int forms, const int lmarks); int ConvertLele(char *fp_name, const int dim, const int forms, const int lmarks); void WriteLeleModelFile(PDBCdsArray *pdbAr); void testcrush(CdsArray *cdsA) { int i, j, m, n; for (i = 0; i < cdsA->cnum; ++i) { for (j = 0; j < i; ++j) { for (m = 0; m < cdsA->cds[i]->vlen; ++m) for (n = 0; n < cdsA->cds[j]->vlen; ++n) log(SqrCdsDist(cdsA->cds[i], m, cdsA->cds[j], n)); } } } int main(int argc, char *argv[]) { int i = 0, j; Algorithm *algo = NULL; Statistics *stats = NULL; char *sup_name = NULL, *ave_name = NULL, *transf_name = NULL, *rand_transf_name = NULL, *mean_ip_name = NULL, *sup_var_name = NULL; //#if !defined(__APPLE__) clock_t start_time, end_time; //#endif //unsigned long seed = (unsigned long) time(NULL); signal(SIGINT, leave); signal(SIGABRT, leave); // init_genrand(seed); /* clrscr(); */ /* #define CHMOD744 (S_IRWXU | S_IROTH | S_IRGRP) */ /* mkdir("doug", CHMOD744); */ //#ifndef __MINGW32__ // if (setrlimit(RLIMIT_CORE, 0) == 0) // printf("\n WARNING2: could not set core limit size to 0. \n\n"); //#endif baseA = CdsArrayInit(); algo = baseA->algo; stats = baseA->stats; ParseCmdLine(argc, argv, baseA); algo->infiles = &argv[optind]; algo->filenum = argc - optind; if (algo->random == 'h') { RandUsage(); exit(EXIT_FAILURE); } if (algo->filenum < 1) { printf("\n -> No pdb files specified. <- \n"); Usage(0); exit(EXIT_FAILURE); } PrintTheseusPre(); if (algo->convlele > 0) { //ConvertDryden(algo->infiles[0], 2, algo->iterations /* # coordinates/forms */, algo->landmarks /* # of landmarks */); ConvertLele_freeform(algo->infiles[0], 3, algo->iterations /* # coordinates/forms */, algo->landmarks /* # of landmarks */); PrintTheseusTag(); exit(EXIT_SUCCESS); } if (/* algo->random > */ 0) /* for benchmarking, testing ML algorithm */ { gsl_rng_env_setup(); gsl_rng_default_seed = time(NULL); T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); if (algo->random != '0') { strcat(algo->rootname, "_rand"); //printf("\nfmodel\n = %d", algo->fmodel); pdbA = GetPDBCds(algo->infiles, algo->filenum, algo->fmodel, algo->amber, algo->atom_names); // if (algo->fmodel == 1) // { // pdbA = MakeRandPDBCds(algo->iterations, /* # coordinates/forms */ // algo->landmarks, /* # of landmarks */ // &algo->radii[0], r2); // } // else // { // pdbA = GetRandPDBCds(algo->infiles[0], algo->iterations /* # coordinates/forms */, algo->landmarks /* # of landmarks */); // } pdbA->vlen = pdbA->cds[0]->vlen; PDBCdsArrayAllocLen(pdbA, pdbA->vlen); GetCdsSelection(baseA, pdbA); //printf("HERE2\n\n"); fflush(NULL); RandCds_2sdf(baseA, r2); memcpy(baseA->avecds->resSeq, baseA->cds[0]->resSeq, baseA->vlen * sizeof(int)); memcpy(baseA->avecds->chainID, baseA->cds[0]->chainID, baseA->vlen * sizeof(char)); memcpy(baseA->avecds->resName_space, baseA->cds[0]->resName_space, baseA->vlen * 4 * sizeof(char)); AveCds(baseA); for (i = 0; i < baseA->cnum; ++i) CopyCds2PDB(pdbA->cds[i], baseA->cds[i]); printf(" Writing CA coordinates of random structures ... \n"); fflush(NULL); sup_name = mystrcat(algo->rootname, "_sup.pdb"); WriteTheseusModelFile(pdbA, algo, stats, sup_name); CopyCds2PDB(pdbA->avecds, baseA->avecds); printf(" Writing CA coordinates of average of random structures ... \n"); fflush(NULL); ave_name = mystrcat(algo->rootname, "_ave.pdb"); WriteAvePDBCdsFile(pdbA, ave_name); printf(" Calculating statistics of random structures ... \n"); fflush(NULL); CalcPreStats(baseA); PrintSuperposStats(baseA); } RandRotCdsArray(baseA, r2); /* RandTransCdsArray(baseA, 0.004); */ printf(" Writing CA coordinates of transformed random structures ... \n"); fflush(NULL); for (i = 0; i < baseA->cnum; ++i) CopyCds2PDB(pdbA->cds[i], baseA->cds[i]); transf_name = mystrcat(algo->rootname, "_transf.pdb"); WriteTheseusModelFile(pdbA, algo, stats, transf_name); WriteLeleModelFile(pdbA); PrintTheseusTag(); /* CdsArrayDestroy(&baseA); */ /* PDBCdsArrayDestroy(&pdbA); */ exit(EXIT_SUCCESS); } /* read the PDB files, putting full cds in pdbA */ if (algo->binary == 2 || algo->binary == 4) { printf(" Reading binary pdb file ... \n"); fflush(NULL); pdbA = ReadBinPDBCdsArray(algo->infiles[0]); } else { if (algo->filenum == 1) printf(" Reading pdb file ... \n"); else printf(" Reading %d pdb files ... \n", algo->filenum); fflush(NULL); pdbA = GetPDBCds(algo->infiles, algo->filenum, algo->fmodel, algo->amber, algo->atom_names); /* PrintPDBCds(stdout, pdbA->cds[0]); */ } if (algo->fasta == 1) { if (pdbA->cnum < 1) { printf("\n -> Found no PDB cds. Could not determine a sequence. <- \n"); Usage(0); exit(EXIT_FAILURE); } printf(" Writing FASTA format .fst files (%d) ... \n", pdbA->cnum); pdb2fst(pdbA); PrintTheseusTag(); exit(EXIT_SUCCESS); } if (pdbA->cnum < 2) { printf("\n -> Found less than two PDB cds. Could not do superposition. <- \n"); Usage(0); exit(EXIT_FAILURE); } printf(" Successfully read %d models and/or structures \n", pdbA->cnum); if (algo->binary == 1) { printf(" Writing binary coordinates file ... \n"); fflush(NULL); WriteBinPDBCdsArray(pdbA); PrintTheseusTag(); exit(EXIT_SUCCESS); } else if (algo->alignment == 1) { printf(" Reading multiple sequence alignment ... \n"); fflush(NULL); Align2MSA(pdbA, baseA, baseA->msafile_name, baseA->mapfile_name); PDBCdsArrayAllocLen(pdbA, baseA->vlen); } else { printf(" Selecting coordinates for superposition ... \n"); fflush(NULL); pdbA->vlen = NMRCheckPDBCdsArray(pdbA); PDBCdsArrayAllocLen(pdbA, pdbA->vlen); GetCdsSelection(baseA, pdbA); } baseA->pdbA = pdbA; pdbA->cdsA = baseA; if (algo->scalefactor > 1.0 || algo->scalefactor < 1.0) { for (i = 0; i < baseA->cnum; ++i) ScaleCds(baseA->cds[i], algo->scalefactor); } /* CalcPreStats(baseA); */ #if 0 // defined(__APPLE__) start_time = seconds(); #else start_time = clock(); #endif if (algo->random == '0') { gsl_rng_env_setup(); gsl_rng_default_seed = time(NULL); T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); RandRotCdsArray(baseA, r2); RandTransCdsArray(baseA, 30, r2); printf(" Writing CA coordinates of transformed random structures ... \n"); fflush(NULL); for (i = 0; i < baseA->cnum; ++i) CopyCds2PDB(pdbA->cds[i], baseA->cds[i]); rand_transf_name = mystrcat(algo->rootname, "_rand_transf.pdb"); WriteTheseusModelFile(pdbA, algo, stats, rand_transf_name); } if (algo->FragDist > 0) { printf(" FUN!!!!! %d \n", algo->FragDist); fflush(NULL); FragDistPu(baseA, algo->FragDist, 2, algo->pu); } else if (algo->info == 1) { printf(" Calculating superposition statistics ... \n"); fflush(NULL); memsetd(baseA->w, 1.0, baseA->vlen); algo->rounds = 100; CalcStats(baseA); } else if (algo->mixture > 1) { printf(" Calculating mixture superposition transformations ... \n"); fflush(NULL); if (algo->threads > 0) { printf(" Using %d threads ... \n", algo->threads); fflush(NULL); Mixture_pth(baseA, pdbA); } else { Mixture(baseA, pdbA); } } else { printf(" Calculating superposition transformations ... \n"); fflush(NULL); if (algo->threads > 0) { printf(" Using %d threads ... \n", algo->threads); fflush(NULL); MultiPose_pth(baseA); //MultiPoseLib(baseA); //test_charmm(baseA); } else { MultiPose(baseA); //testcrush(baseA); } } #if 0 //defined(__APPLE__) end_time = seconds(); algo->milliseconds = (double) (end_time - start_time) / 0.001; #else end_time = clock(); algo->milliseconds = (double) (end_time - start_time) / ((double) CLOCKS_PER_SEC * 0.001); #endif /* if (algo->print_weight == 1) */ /* { */ /* fputc('\n', stdout); */ /* for (i = 0; i < baseA->vlen; ++i) */ /* printf(" atom[%4d] weight = %f, variance = %f, \n", */ /* baseA->cds[0]->resSeq[i], baseA->w[i], baseA->var[i]); */ /* } */ PrintSuperposStats(baseA); if (algo->write_file == 1) { printf(" Transforming coordinates ... \n"); fflush(NULL); if (algo->atoms == 2) /* 2 = all atoms */ { for (j = 0; j < baseA->cnum; ++j) memcpy(pdbA->cds[j]->tempFactor, baseA->avecds->b, baseA->vlen * sizeof(double)); } for (i = 0; i < pdbA->cnum; ++i) { Mat3Cpy(pdbA->cds[i]->matrix, (const double **) baseA->cds[i]->matrix); memcpy(pdbA->cds[i]->translation, baseA->cds[i]->translation, 3 * sizeof(double)); } Mat3Cpy(pdbA->avecds->matrix, (const double **) baseA->avecds->matrix); memcpy(pdbA->avecds->translation, baseA->avecds->translation, 3 * sizeof(double)); for (i = 0; i < pdbA->cnum; ++i) TransformPDBCdsIp(pdbA->cds[i]); if (algo->fullpca == 1 && algo->alignment == 0) { printf(" Writing anisotropic Principal Component coordinate files ... \n"); fflush(NULL); if (algo->morph == 1) WritePCAMorphFile(pdbA, baseA, algo->rootname); else WritePCAProjections(pdbA, baseA, algo->rootname); } else if (algo->pca > 0 && algo->alignment == 0) { printf(" Writing isotropic Principal Component coordinate files ... \n"); fflush(NULL); WritePCAFile(pdbA, baseA, algo->rootname); } if (algo->modelpca > 0) { printf(" Writing model Principal Component coordinate files ... \n"); fflush(NULL); WriteModelPCAFile(pdbA, baseA, algo->rootname); } if (algo->alignment == 1) { Align2segID(pdbA); if (algo->olve > 0) { double olve; for (i = 0; i < pdbA->cnum; ++i) { for (j = 0; j < pdbA->cds[i]->vlen; ++j) { sscanf(pdbA->cds[i]->segID[j], "%4lf", &olve); pdbA->cds[i]->tempFactor[j] = olve / 100.0; } } } } printf(" Writing transformed coordinates PDB file ... \n"); fflush(NULL); sup_name = mystrcat(algo->rootname, "_sup.pdb"); WriteTheseusModelFile(pdbA, algo, stats, sup_name); if (algo->alignment == 1) WriteTheseusPDBFiles(pdbA, algo, stats); if (algo->binary == 3 || algo->binary == 4) { printf(" Writing transformed coordinates binary file ... \n"); fflush(NULL); WriteBinPDBCdsArray(pdbA); } printf(" Writing average coordinate file ... \n"); fflush(NULL); TransformCdsIp(baseA->avecds); CopyCds2PDB(pdbA->avecds, baseA->avecds); ave_name = mystrcat(algo->rootname, "_ave.pdb"); WriteAvePDBCdsFile(pdbA, ave_name); if (baseA->avecds->innerprod == NULL) baseA->avecds->innerprod = MatAlloc(baseA->vlen, baseA->vlen); if (algo->ipmat == 1) { printf(" Writing mean inner product file ... \n"); fflush(NULL); CenMass(baseA->avecds); ApplyCenterIp(baseA->avecds); CdsInnerProd(baseA->avecds); mean_ip_name = mystrcat(algo->rootname, "_mean_ip.mat"); PrintCovMatGnuPlot((const double **) baseA->avecds->innerprod, baseA->vlen, mean_ip_name); } if (algo->alignment == 1) { sup_var_name = mystrcat(algo->rootname, "_sup_var.pdb"); Align2Vars(pdbA, baseA); WriteTheseusModelFile(pdbA, algo, stats, sup_var_name); strcat(algo->rootname, "_var"); WriteTheseusPDBFiles(pdbA, algo, stats); } } /* FILE *fp = fopen("pdbdists.txt" ,"w"); */ /* double xx,yy,zz; */ /* double vv, vsum; */ /* */ /* vsum = 0.0; */ /* for (j = 0; j < baseA->vlen; ++j) */ /* vsum += 1.0/baseA->var[j];; */ /* */ /* for (i = 0; i < baseA->cnum; ++i) */ /* {i=0; */ /* for (j = 0; j < baseA->vlen; ++j) */ /* { */ /* xx = baseA->cds[i]->x[j]; */ /* yy = baseA->cds[i]->y[j]; */ /* zz = baseA->cds[i]->z[j]; */ /* vv = vsum / baseA->var[j]; */ /* vv=1.0; */ /* //fprintf(fp, "%8.3e\n", xx*xx+yy*yy+zz*zz); */ /* fprintf(fp, "%8.3e\n", xx/vv); */ /* fprintf(fp, "%8.3e\n", yy/vv); */ /* fprintf(fp, "%8.3e\n", zz/vv); */ /* } */ /* break; */ /* } */ /* fprintf(fp, "\n\n"); */ PrintTheseusTag(); CdsArrayDestroy(&baseA); PDBCdsArrayDestroy(&pdbA); if (sup_name != NULL) free(sup_name); if (sup_var_name != NULL) free(sup_var_name); if (ave_name != NULL) free(ave_name); if (transf_name != NULL) free(transf_name); if (rand_transf_name != NULL) free(rand_transf_name); if (mean_ip_name != NULL) free(mean_ip_name); // pthread_exit(NULL); return (EXIT_SUCCESS); } static void ParseCmdLine(int argc, char *argv[], CdsArray *bseA) { int option; extern char *optarg; extern int optind, opterr, optopt; Algorithm *algo = bseA->algo; int i, cmdlinelen, argvlen; char space[] = " "; /* save the command line, both in parsed form and as a whole string */ algo->argc = argc; algo->argv = malloc(argc * sizeof(char *)); algo->cmdline[0] = '\0'; cmdlinelen = 0; for (i = 0; i < argc; ++i) { algo->argv[i] = NULL; argvlen = strlen(argv[i]); cmdlinelen += argvlen + 1; if (cmdlinelen >= 1024) break; strncat(algo->cmdline, argv[i], argvlen); strncat(algo->cmdline, space, 1); algo->argv[i] = malloc((argvlen+1) * sizeof(char)); strncpy(algo->argv[i], argv[i], argvlen); } /* */ int option_index = 0; char short_options[] = "a:A:b:B:cCd:D:e:EfFg:GhHi:Ij:Jk:K:lLm:M:nNo:Op:P:q:Q:r:R:s:S:tT:uUvVw:WxXyYz:Z0123:4:56789"; struct option long_options[] = { {"add", required_argument, 0, 0 }, {"delete", required_argument, 0, 0 }, {"alignment", required_argument, 0, 'A'}, {"amber", no_argument, 0, 0 }, {"bayes", required_argument, 0, 'b'}, {"covariance", no_argument, 0, 'c'}, // this one is aliased to the short_option 'c' {"fasta", no_argument, 0, 'F'}, {"help", no_argument, 0, 'h'}, {"info", no_argument, 0, 'I'}, {"invselection", required_argument, 0, 'S'}, {"iterations", required_argument, 0, 'i'}, {"leastsquares", no_argument, 0, 'l'}, {"mapfile", required_argument, 0, 'M'}, {"notrans", no_argument, 0, 0 }, {"orient", required_argument, 0, 'o'}, {"pca", required_argument, 0, 'P'}, {"precision", required_argument, 0, 'p'}, {"rootname", required_argument, 0, 'r'}, {"seed", required_argument, 0, 'X'}, {"selection", required_argument, 0, 's'}, {"verbose", optional_argument, 0, 'W'}, {"version", no_argument, 0, 'V'}, {0, 0, 0, 0 } // required zero array }; while ((option = getopt_long(argc, argv, short_options, long_options, &option_index)) != -1) { switch (option) /* See Algorithm structure in Cds.h for explanations of these flags/options */ { case 0: if (strcmp(long_options[option_index].name, "add") == 0) { printf("add with arg %s\n", optarg); } else if (strcmp(long_options[option_index].name, "delete") == 0) { printf("delete with arg %s\n", optarg); } else if (strcmp(long_options[option_index].name, "notrans") == 0) { algo->notrans = 1; } else if (strcmp(long_options[option_index].name, "amber") == 0) { algo->amber = 1; /* for dealing with fugly AMBER8 PDB format, with atom in wrong column */ } else if (strcmp(long_options[option_index].name, "bayes") == 0) { algo->bayes = (int) strtol(optarg, NULL, 10); } /* else { printf("\n Bad option '--%s' \n", long_options[option_index].name); Usage(0); exit(EXIT_FAILURE); } */ break; case '0': /* don't do translations */ algo->notrans = 1; break; case '1': /* don't estimate rotations */ algo->norot = 1; break; case '2': /* convert a Lele formatted file to PDB */ algo->convlele = 1; break; case '3': /* scale and shape params for the inv gamma dist for the random generated variances */ sscanf(optarg, "%lf:%lf", &algo->param[0], &algo->param[1]); break; case '4': /* average radius of gyration for the atoms randomly generated (Gaussian) */ sscanf(optarg, "%lf:%lf:%lf", &algo->radii[0], &algo->radii[1], &algo->radii[2]); algo->fmodel = 1; break; case '5': //algo->missing = 1; algo->tenberge = 1; break; case '6': algo->ssm = 1; break; case '7': /* very specific fix for structured Lele 5x5 covariance matrix, testset data */ algo->lele5 = 1; break; case '8': algo->atom_names = 1; break; case '9': /* write out the mean inner product matrix (Lele uses this) */ algo->ipmat = 1; break; case 'a': if (algo->alignment == 1) { printf("\n\n -> Only alpha carbons can be selected <-"); printf("\n -> when superimposing to an alignment <-\n"); algo->atoms = 0; } if (algo->pca > 0) { printf("\n\n -> Only alpha carbons can be selected <-"); printf("\n -> when calculating principle components <-\n"); algo->atoms = 0; } if (isdigit(optarg[0])) { algo->atoms = (int) strtol(optarg, NULL, 10); if (algo->atoms > 4 || algo->atoms < 0) { printf("\n Bad -a string \"%s\" \n", optarg); Usage(0); exit(EXIT_FAILURE); } } else { strtoupper(optarg); algo->atomslxn = (char *) malloc((strlen(optarg) + 1) * sizeof(char)); mystrncpy(algo->atomslxn, optarg, FILENAME_MAX - 1); algo->atoms = 10; } break; case 'A': bseA->msafile_name = (char *) malloc((strlen(optarg) + 2) * sizeof(char)); mystrncpy(bseA->msafile_name, optarg, strlen(optarg) + 1); if (algo->atoms > 0) { printf("\n\n -> Only alpha carbons can be selected <-"); printf("\n -> when superimposing to an alignment <-\n"); algo->atoms = 0; } algo->alignment = 1; algo->fmodel = 1; break; case 'b': /* runs GibbsMet() */ algo->bayes = (int) strtol(optarg, NULL, 10); break; case 'B': /* 1 = read a binary PDB structure, 2 = write one */ algo->binary = (int) strtol(optarg, NULL, 10); break; case 'c': algo->covweight = 1; algo->varweight = 0; algo->leastsquares = 0; break; case 'C': algo->cormat = 0; break; case 'd': algo->scale = (double) strtod(optarg, NULL); /* specify a type of scaling to do */ break; /* case 'd':*/ /* FragDist benchmarking, LAPACK rotation calc */ /* algo->FragDist = (int) strtol(optarg, NULL, 10); */ /* algo->pu = 0; */ /* break; */ case 'D': /* FragDist benchmarking, Pu/Theobald QCP rotation calc */ algo->FragDist = (int) strtol(optarg, NULL, 10); algo->pu = 1; break; case 'e': algo->embedave = (int) strtol(optarg, NULL, 10); break; case 'E': /* expert options help message */ Usage(1); exit(EXIT_SUCCESS); break; case 'f': algo->fmodel = 1; break; case 'F': algo->fasta = 1; break; case 'g': if (isdigit(optarg[0])) algo->hierarch = (int) strtol(optarg, NULL, 10); if (algo->bfact > 0) algo->hierarch = 3; break; case 'G': //algo->fullpca = 1; // find rotations with QCP algorithm algo->pu = 1; break; case 'h': Usage(0); exit(EXIT_SUCCESS); break; case 'H': algo->morph = 1; break; case 'i': algo->iterations = (int) strtol(optarg, NULL, 10); break; case 'I': algo->info = 1; break; case 'j': algo->landmarks = (int) strtol(optarg, NULL, 10); break; case 'J': /* very expert options help message */ Usage(2); exit(EXIT_SUCCESS); break; case 'k': algo->constant = (double) strtod(optarg, NULL); break; case 'K': algo->mixture = (int) strtol(optarg, NULL, 10); break; case 'l': algo->leastsquares = 1; algo->varweight = 0; algo->hierarch = 0; break; case 'L': algo->instfile = 1; break; case 'm': if (isdigit(optarg[0])) algo->method = (int) strtol(optarg, NULL, 10); else { strtoupper(optarg); if (strncmp(optarg, "KABSCH", 6) == 0) algo->method = 0; else if (strncmp(optarg, "KEARSLEY", 8) == 0) algo->method = 1; else if (strncmp(optarg, "HORN", 4) == 0) algo->method = 2; else if (strncmp(optarg, "LKEARSLEY", 9) == 0) algo->method = 4; else if (strncmp(optarg, "LKABSCH", 7) == 0) algo->method = 5; else if (strncmp(optarg, "FULLAX", 6) == 0) algo->method = 6; else if (strncmp(optarg, "SVD", 3) == 0) algo->method = 7; else if (strncmp(optarg, "JACOBI", 6) == 0) algo->method = 8; else if (strncmp(optarg, "JSVD", 4) == 0) algo->method = 10; else if (strncmp(optarg, "JCYC", 4) == 0) algo->method = 11; else { printf("\n Bad -m string '-%s' \n", optarg); Usage(0); exit(EXIT_FAILURE); } } break; case 'M': bseA->mapfile_name = (char *) malloc((strlen(optarg) + 2) * sizeof(char)); mystrncpy(bseA->mapfile_name, optarg, strlen(optarg) + 1); algo->alignment = 1; algo->atoms = 0; break; case 'n': algo->write_file = 0; break; case 'N': algo->nullrun = 1; break; case 'o': bseA->anchorf_name = (char *) malloc((strlen(optarg) + 2) * sizeof(char)); mystrncpy(bseA->anchorf_name, optarg, strlen(optarg) + 1); break; case 'O': algo->olve = 1; break; case 'p': algo->precision = (double) strtod(optarg, NULL); break; case 'P': if (algo->atoms > 0) { printf("\n\n -> Only alpha carbons can be selected <-"); printf("\n -> when calculating principle components <-\n"); algo->atoms = 0; } algo->pca = (double) strtod(optarg, NULL); break; case 'q': sscanf(optarg, "%lf:%lf:%lf", &algo->raxes[0], &algo->raxes[1], &algo->raxes[2]); break; case 'Q': //algo->modelpca = 1; algo->scalefactor = (double) strtod(optarg, NULL); break; case 'r': mystrncpy(algo->rootname, optarg, FILENAME_MAX - 1); break; case 'R': algo->random = (int) optarg[0]; break; case 's': algo->selection = (char *) malloc((strlen(optarg) + 1) * sizeof(char)); mystrncpy(algo->selection, optarg, FILENAME_MAX - 1); break; case 'S': algo->selection = (char *) malloc((strlen(optarg) + 1) * sizeof(char)); mystrncpy(algo->selection, optarg, FILENAME_MAX - 1); algo->revsel = 1; break; case 't': if (isdigit(optarg[0])) algo->bfact = (int) strtol(optarg, NULL, 10); if (algo->bfact > 0) algo->hierarch = 3; break; case 'T': algo->threads = (int) strtol(optarg, NULL, 10); break; case 'u': algo->mbias = 1; break; case 'U': algo->printlogL = 1; break; case 'v': algo->varweight = 1; algo->covweight = 0; algo->leastsquares = 0; break; case 'V': Version(); exit(EXIT_SUCCESS); break; case 'w': if (isdigit(optarg[0])) algo->weight = (int) strtol(optarg, NULL, 10); break; case 'W': algo->verbose = 1; break; case 'x': algo->noinnerloop = 1; break; case 'X': algo->seed = 1; break; case 'y': algo->noave = 1; break; case 'Y': algo->stats = 1; break; case 'z': algo->minc = (double) strtod(optarg, NULL); break; case 'Z': algo->princaxes = 0; break; case '?': printf("\n Bad option '-%c' \n", optopt); Usage(0); exit(EXIT_FAILURE); break; default: abort(); } } } void PrintSuperposStats(CdsArray *cdsA) { int i, j; /* double ave_wRMSD_from_mean; */ int Ftest_M, df1, df2, newlen; double Pftest, F_ratio, F1, F2; double logLF; const int vlen = cdsA->vlen, cnum = cdsA->cnum; Statistics *stats = cdsA->stats; Algorithm *algo = cdsA->algo; if (algo->stats == 1) { if (algo->verbose == 1) { for (i = 0; i < cnum; ++i) { printf(" -> radius of gyration, cds[%3d] = %8.3f \n", i+1, cdsA->cds[i]->radgyr); if (algo->method == 1 || algo->method == 2 || algo->method == 4) { printf(" quaternion rotation eigenvectors \n"); printf(" [ w x y z ]\n"); Mat4Print(cdsA->cds[i]->evecs); } for (j = 0; j < 4; ++j) printf(" -> eigenvalue[%d] = %10.3f \n", j, cdsA->cds[i]->evals[j]); } } printf(" -> radius of gyration of mean %8.3f \n", cdsA->avecds->radgyr); } printf(" %d models superimposed in %.1f ms \n", cnum, algo->milliseconds); printf(" * Least-squares %10.5f\n", stats->stddev); printf(" * Classical LS pairwise %10.5f\n", stats->ave_paRMSD); /* printf("\n * Weighted pairwise %10.5f %10.5f * ", stats->starting_pawRMSD, stats->ave_pawRMSD); */ /* printf("\n * Weighted from the mean %10.5f %10.5f * <- ", stats->starting_ave_wRMSD_from_mean, ave_wRMSD_from_mean); */ printf(" * Maximum Likelihood %10.5f\n", stats->mlRMSD); /* printf("\n * Multipose weighted from the mean %10.5f * ", stats->wRMSD_from_mean); */ printf(" ~ Log Likelihood %11.2f\n", stats->logL); printf(" ~ Marginal Log Likelihood %11.2f\n", stats->mglogl); printf(" ~ AIC %11.2f\n", stats->AIC); printf(" ~ BIC %11.2f\n", stats->BIC); printf(" + Rotational, translational, covar chi^2 %11.2f (P:%3.2e)\n", stats->chi2, chisqr_sdf(stats->chi2 * vlen * cnum * 3, vlen * cnum * 3, 0)); if (algo->hierarch > 0 && algo->hierarch <= 5) printf(" + Hierarchical minimum var (sigma) %3.2e (%3.2e)\n", 2.0*stats->hierarch_p1 / (3*cnum + 2.0*(1.0 + stats->hierarch_p2)), sqrt(2.0*stats->hierarch_p1 / (3*cnum + 2.0*(1.0 + stats->hierarch_p2)))); if (algo->hierarch != 0) { if (cdsA->algo->varweight != 0) { if (vlen - 3 < 3*cnum - 6) newlen = vlen - 3; else newlen = 3*cnum - 6; } else { newlen = vlen - 3; } printf(" + Hierarchical var (%3.2e, %3.2e) chi^2 %11.2f (P:%3.2e)\n", stats->hierarch_p1, stats->hierarch_p2, stats->hierarch_chi2, chisqr_sdf(stats->hierarch_chi2 * newlen, newlen, 0)); printf(" + Omnibus chi^2 %11.2f (P:%3.2e)\n", (newlen * stats->hierarch_chi2 + vlen * cnum * 3 * stats->chi2) / (vlen * cnum * 3 + newlen), chisqr_sdf(newlen * stats->hierarch_chi2 + vlen * cnum * 3 * stats->chi2, (vlen * cnum * 3 + newlen), 0)); } if (algo->htrans != 0) printf(" * Translation normal chi^2 %10.5f\n", stats->htrans_chi2); printf(" < skewness %11.2f (P:%3.2e)\n", stats->skewness[3], 2.0 * normal_sdf(fabs(stats->skewness[3]/stats->SES), 0.0, 1.0)); printf(" < skewness Z-value %11.2f\n", fabs(stats->skewness[3]/stats->SES)); printf(" < kurtosis %11.2f (P:%3.2e)\n", stats->kurtosis[3], 2.0 * normal_sdf(fabs(stats->kurtosis[3]/stats->SEK), 0.0, 1.0)); printf(" < kurtosis Z-value %11.2f\n", fabs(stats->kurtosis[3]/stats->SEK)); /* for chi^2 test of normality with kurtosis & skewness, see: Lynch, M. and B.Walsh (1998). Genetics and Analysis of Quantitative Traits. */ /* normtest = (((n-2) * (n+1) * (n+3)) * mysquare(stats->skewness[3]) / (6.0 * n * (n-1))) + */ /* (((n-3) * (n-2) * (n+3) * (n+5)) * mysquare(stats->kurtosis[3]) / (24.0 * n * (n-1) * (n-1))); */ /* printf("\n -> kurtosis/skewness chi^2 normality test %7.3f x p = %3.2e ", */ /* normtest, chisqr_sdf(normtest, 2.0, 0)); */ printf(" FP error in transformed coordinates: %3.2e\n", stats->fperr); printf(" Minimum RMS error per atom: %3.2e\n", stats->minvar); printf(" Data pts = %d, Free params = %d, D/P = %-5.1f\n", (int) stats->ndata, (int) stats->nparams, (stats->ndata / stats->nparams)); if (algo->reflection == 1) { CalcANOVAF(cdsA); F1 = mysquare(stats->anova_RMSD); F2 = mysquare(stats->mlRMSD); F_ratio = F1/F2; Ftest_M = (vlen - 2); df1 = (cnum - 1) * 2 * Ftest_M; df2 = (cnum - 1) * Ftest_M; printf(" * Reflected from the mean %10.6f\n", stats->anova_RMSD); Pftest = gsl_sf_beta_inc((df2 / 2.0), (df1 / 2.0), (df2 / (df2 + df1 * F_ratio))); printf(" * F(refl, %6d, %6d) = %8.4f p = %3.2e\n", df1, df2, F_ratio, Pftest); logLF = (df1 * log(1.0 + (df2 / (df1 * F_ratio)))) + (df2 * log(1.0 + ((df1 * F_ratio) / df2))) + (df1 * log(df1)) + (df2 * log(df2)) - ((df1 + df2) * log(df1 + df2)); logLF *= 0.5; printf(" * likelihood F(%8.4f) %3.2e\n", F_ratio, logLF); printf(" * Ref Log Likelihood %11.3f\n", stats->anova_logL); printf(" * Ref AIC %11.3f\n", stats->anova_AIC); printf(" * Sign-test p = %3.2e\n", stats->signp); printf(" * Wilcoxon Ranked Sign-test p = %3.2e\n", stats->wilcoxonp); } if (algo->stats == 1) { printf(" * Durbin-Watson autocorrelation D %5.3f\n", stats->dw); printf(" * Durbin-Watson correlation coeff %5.3f\n", 1.0 - stats->dw/2.0); } printf(" * Median structure = #%d\n", stats->median + 1); printf(" N(total) = %d, N(atoms) = %d, N(structures) = %d\n", (cnum * vlen), vlen, cnum); printf(" Total rounds = %d\n", algo->rounds + 1); if (algo->rounds + 1 >= algo->iterations) { printf("\n >> WARNING: Maximum iterations met. <<"); printf("\n >> WARNING: Failure to converge to requested precision. <<\n\n"); } printf(" Converged to a fractional precision of %.1e\n", stats->precision); printf("I===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-===-==I\n"); fflush(NULL); } void leave(int sig) { if (baseA->scratchA->algo->rounds > 0) { printf(" Aborting at iteration %d ....\n", baseA->scratchA->algo->rounds+1); fflush(NULL); baseA->scratchA->algo->abort = 1; signal(sig, SIG_IGN); } else { fflush(NULL); signal(sig, SIG_DFL); } } int ConvertLele_freeform(char *fp_name, const int dim, const int forms, const int lmarks) { int i, j, k, lines, numscanned; FILE *fp0 = NULL, *fp1 = NULL; double *vals = calloc(dim, sizeof(double)); fp0 = fopen(fp_name, "r"); fp1 = fopen("lele.pdb", "w"); if (fp0 == NULL || fp1 == NULL) { fprintf(stderr, "\n ERROR6969: cannot open file \"%s\" \n", fp_name); exit(EXIT_FAILURE); } i = j = 0; lines = 0; for (i = 0; i < forms; ++i) { fprintf(fp1, "MODEL %8d\n", i+1); for (j = 0; j < lmarks; ++j) { for (k = 0; k < dim; ++k) { numscanned = fscanf(fp0, "%le ", &vals[k]); //printf("\n**** %f", vals[k]); //fflush(NULL); if (numscanned < 1 || numscanned == EOF) { fprintf(stderr, "\n ERROR6968: %d number of coordinates on line %d \n", numscanned, lines); exit(EXIT_FAILURE); } } /* r s Hn ar xc r i x y z o tF sI e c */ /* ATOM 1949 1HB ARG A 255 19.326 -3.835 -3.438 1.00 1.31 H */ fprintf(fp1, /* r s H n aL rN x c rSiC x y z o tF sI e c */ "%-6.6s%5u %3.3s %-3.3s %1c%4d %8.3f%8.3f%8.3f%6.2f%6.2f\n", "ATOM ", i*lmarks + j, "CA ", "ALA", 'A', j+1, vals[0], vals[1], vals[2], 1.0, 10.0); ++lines; } fprintf(fp1, "ENDMDL\n"); } fprintf(fp1, "END\n"); fclose(fp0); fclose(fp1); free(vals); return(1); } int ConvertDryden(char *fp_name, const int dim, const int forms, const int lmarks) { int i, j, lines, numscanned; FILE *fp0 = NULL, *fp1 = NULL; double vals[2]; char line[512]; fp0 = fopen(fp_name, "r"); fp1 = fopen("dryden.pdb", "w"); if (fp0 == NULL || fp1 == NULL) { fprintf(stderr, "\n ERROR6969: cannot open file \"%s\" \n", fp_name); exit(EXIT_FAILURE); } /* *length = 0; */ /* while(1) */ /* { */ /* ch = getc(fp); */ /* */ /* if (ch == EOF || ch == '\n') */ /* ++(*length); */ /* */ /* if (ch == EOF) */ /* break; */ /* } */ /* */ /* array = calloc((*length + 1), sizeof(double)); */ /* rewind(fp); */ fgets(line, 512, fp0); i = j = 0; lines = 0; for (i = 0; i < forms; ++i) { fprintf(fp1, "MODEL %8d\n", i+1); fscanf(fp0, "%*s"); for (j = 0; j < lmarks; ++j) { numscanned = fscanf(fp0, "%le %le ", &vals[0], &vals[1]); if (numscanned < dim || numscanned == EOF) { fprintf(stderr, "\n ERROR6968: %d number of coordinates on line %d \n", numscanned, lines); exit(EXIT_FAILURE); } /* r s Hn ar xc r i x y z o tF sI e c */ /* ATOM 1949 1HB ARG A 255 19.326 -3.835 -3.438 1.00 1.31 H */ fprintf(fp1, /* r s H n aL rN x c rSiC x y z o tF sI e c */ "%-6.6s%5u %3.3s %-3.3s %1c%4d %8.3f%8.3f%8.3f%6.2f%6.2f\n", "ATOM ", i*lmarks + j, "CA ", "ALA", 'A', j+1, vals[0], vals[1], 0.0, 1.0, 10.0); ++lines; } fprintf(fp1, "ENDMDL\n"); } fprintf(fp1, "END\n"); fclose(fp0); fclose(fp1); return(1); } int ConvertLele(char *fp_name, const int dim, const int forms, const int lmarks) { int i, j, lines, numscanned; FILE *fp0 = NULL, *fp1 = NULL; double vals[3]; char line[512]; fp0 = fopen(fp_name, "r"); fp1 = fopen("lele.pdb", "w"); if (fp0 == NULL || fp1 == NULL) { fprintf(stderr, "\n ERROR6969: cannot open file \"%s\" \n", fp_name); exit(EXIT_FAILURE); } /* *length = 0; */ /* while(1) */ /* { */ /* ch = getc(fp); */ /* */ /* if (ch == EOF || ch == '\n') */ /* ++(*length); */ /* */ /* if (ch == EOF) */ /* break; */ /* } */ /* */ /* array = calloc((*length + 1), sizeof(double)); */ /* rewind(fp); */ i = j = 0; lines = 0; for (i = 0; i < forms; ++i) { fprintf(fp1, "MODEL %8d\n", i+1); for (j = 0; j < lmarks; ++j) { fgets(line, 512, fp0); numscanned = sscanf(line, "%le %le %le ", &vals[0], &vals[1], &vals[2]); if (numscanned < dim || numscanned == EOF) { fprintf(stderr, "\n ERROR6968: %d number of coordinates on line %d \n", numscanned, lines); exit(EXIT_FAILURE); } /* r s Hn ar xc r i x y z o tF sI e c */ /* ATOM 1949 1HB ARG A 255 19.326 -3.835 -3.438 1.00 1.31 H */ fprintf(fp1, /* r s H n aL rN x c rSiC x y z o tF sI e c */ "%-6.6s%5u %3.3s %-3.3s %1c%4d %8.3f%8.3f%8.3f%6.2f%6.2f\n", "ATOM ", i*lmarks + j, "CA ", "ALA", 'A', j+1, vals[0], vals[1], vals[2], 1.0, 10.0); ++lines; } fprintf(fp1, "ENDMDL\n"); } fprintf(fp1, "END\n"); fclose(fp0); fclose(fp1); return(1); } void WriteLeleModelFile(PDBCdsArray *pdbAr) { FILE *pdbfile = NULL; int i, j; char outfile_name[] = "lele.txt"; pdbfile = myfopen(outfile_name, "w"); if (pdbfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR99: could not open file '%s' for writing. \n", outfile_name); PrintTheseusTag(); exit(EXIT_FAILURE); } for (i = 0; i < pdbAr->cnum; ++i) { for (j = 0; j < pdbAr->vlen; ++j) { fprintf(pdbfile, "%.3f\t%.3f\t%.3f\n", pdbAr->cds[i]->x[j], pdbAr->cds[i]->y[j], pdbAr->cds[i]->z[j]); } } fprintf(pdbfile, "\n"); fclose(pdbfile); } theseus_src/theseus.h000644 000765 000765 00000005053 12153671503 016354 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef THESEUS_SEEN #define THESEUS_SEEN /* #undef __APPLE__ */ #if __STDC__ != 1 #error NOT a Standard C environment #endif /* Temporary workaround for broken OSX system headers, shipped in XCode 1.5. They're declaring stuff 'static inline', and this is incompatible with the '-ansi' flag I pass to gcc. See Apple bug #3805571. */ #if defined(__APPLE__) && !defined(inline) #define inline __inline__ #endif #if defined(__APPLE__) #include #endif #include #include #include #include #include #include #include #include #include #include #include #include #include #ifndef __MINGW32__ #include #endif #include #include #include "Error.h" #include "CovMat.h" #include "DLTmath.h" #include "distfit.h" #include "Embed.h" #include "FragDist.h" #include "pdbUtils.h" #include "pdbMalloc.h" #include "pdbStats.h" #include "pdbIO.h" #include "PCAstats.h" #include "RandCds.h" #include "MultiPose.h" #include "MultiPose2MSA.h" #include "MultiPoseMix.h" #include "QuarticHornFrag.h" #include "GibbsMet.h" #include "termcol.h" #if defined(DEBUG) #include #if defined(__GNUC__) #include #endif #define TRACE0 /* set to 0 to disable the trace */ #if TRACE #define START_TRACE() {int result = __mfspr(1023);} #else #define START_TRACE() #endif #endif static void ParseCmdLine(int argc, char *argv[], CdsArray *baseA); void PrintSuperposStats(CdsArray *cdsA); #endif theseus_src/theseus_align000755 000765 000765 00000015036 12153671503 017305 0ustar00theobaltheobal000000 000000 #!/bin/bash # THESEUS: Maximum likelihood superpositioning of multiple # macromolecular structures # # -/_|:|_|_\- # Douglas L. Theobald # Department of Biochemistry # Brandeis University # Waltham, MA 02454 # # dtheobald@brandeis.edu # dtheobald@gmail.com # # theseus_align # # Usage: theseus_align [theseus_options] -f pdbfile1.pdb pdbfile2.pdb ... # # 'theseus_align' allows for a quick-and-dirty way to ML superposition proteins # with different sequences. It should work very well when the protein sequences # are relatively similar, although the ML method will still give much better # results than least-squares when the sequences are moderately divergent. # Technically, this procedure gives a structure-based superposition of a # sequence-based alignment. It _does not_ perform a structure-based alignment. # # First, the script uses THESEUS to create FASTA formatted sequence files # corresponding to the exact protein sequences found in the pdb files that you # supply. # # Second, these sequences are aligned using the multiple sequence alignment # program of your choice -- currently set up for MUSCLE and easily modified for # CLUSTALW, T_COFFEE, KALIGN, DIALIGN2, or MAFFT. Any multiple sequence # alignment program can be used, as long as it can generate clustal-formatted # files. However, I highly recommend Bob Edgar's MUSCLE program for both its # speed and accuracy. It is easy to install using either precompiled binaries or # by compiling from scratch: # http://www.drive5.com/muscle/ # # Third, THESEUS performs a superposition of the structures using the sequence # alignment as a guide. # # The following six constant strings should be modified to whatever is # convenient and applicable. CAT="/bin/cat"; SED="/usr/bin/sed"; TEE="/usr/bin/tee"; theseus="/usr/local/bin/theseus"; # where to find the THESEUS binary executable fastafile="theseus.fasta"; filemapfile="theseus.filemap"; alignmentfile="theseus.aln"; # for MUSCLE -- http://www.drive5.com/muscle/ alignprog="/usr/local/bin/muscle"; align_cmd="${alignprog} -maxiters 32 -in ${fastafile} -out ${alignmentfile} -clwstrict"; # for PROBCONS -- http://probcons.stanford.edu/ #alignprog="/usr/local/bin/probcons"; #align_cmd="( ${alignprog} -clustalw ${fastafile} | ${SED} 's/PROBCONS/CLUSTALW/' | ${TEE} ${alignmentfile} )"; #echo $align_cmd # for CLUSTALW -- ftp://ftp-igbmc.u-strasbg.fr/pub/ClustalW/ #alignprog="/usr/local/bin/clustalw"; #align_cmd="${alignprog} -outorder=input -infile=${fastafile} -outfile=${alignmentfile}"; # for MAFFT -- http://www.biophys.kyoto-u.ac.jp/%7Ekatoh/programs/align/mafft/ #alignprog="/usr/local/bin/mafft"; #align_cmd="${alignprog} --maxiterate 1000 --localpair --clustalout ${fastafile} > ${alignmentfile}"; # for T_COFFEE -- http://igs-server.cnrs-mrs.fr/%7Ecnotred/Projects_home_page/t_coffee_home_page.html #alignprog="/usr/local/bin/t_coffee"; #align_cmd="${alignprog} ${fastafile} -outfile=${alignmentfile}"; # for KALIGN -- http://msa.cgb.ki.se/ #alignprog="/usr/local/bin/kalign" #align_cmd="${alignprog} -i ${fastafile} -f aln | sed 's/Kalign/CLUSTALW/' > ${alignmentfile}"; # for DIALIGN2 -- http://bibiserv.techfak.uni-bielefeld.de/dialign/ #alignprog="/usr/local/bin/dialign2" #align_cmd="${alignprog} -cw ${fastafile}; sed 's/\/\///' ${fastafile%.*}.cw | sed 's/DIALIGN/CLUSTALW/'"; ################################################################################ ################################################################################ # NOTHING BELOW HERE SHOULD BE CHANGED ################################################################################ if [ ! -f ${alignprog} ] || [ ! -x ${alignprog} ] || [ ! -s ${alignprog} ] then printf "\nERROR: Problem with multiple sequence aligment executable, ${alignprog}\n"; ${alignprog}; exit 1; elif [ ! -f ${theseus} ] || [ ! -x ${theseus} ] || [ ! -s ${theseus} ] then printf "\nERROR: Problem with THESEUS executable, ${alignprog}\n"; ${theseus}; exit 1; fi usage="Usage: ${0} [theseus_options] -f pdbfile1.pdb pdbfile2.pdb ..."; declare -a opts=( $@ ); # save the command line arguments (( argc = $# )); # save the number of command line arguments # shift up until we get past '-f', which signifies that the rest are files (( optn = 0 )); while [ "${1}" != "-f" ] && [ ! -z "${1}" ] do shift; (( optn++ )); done # Ensure that there is something on the command line if [[ -z "$@" ]] # double brackets don't do word splitting then printf "\n${usage}\n\n"; exit 1; else shift; fi for (( i = optn; i < argc; ++i )) do unset opts[${i}]; # nix the pdb files from the options array done pdbs="$@"; echo "PDBs for superpositioning: ${pdbs}" # Make sure there are pdb files on the command line if [[ -z "${pdbs}" ]] # double brackets don't do word splitting then printf "\n${usage}\n\n"; exit 1; else shift; fi # Check each pdb file to see if it exists, if it is readable, and if it is non-empty for pdb in ${pdbs} do if [ ! -f ${pdb} ] || [ ! -r ${pdb} ] || [ ! -s ${pdb} ] then printf "\nProblem with file: ${pdb}\n" printf "\n${usage}\n\n"; exit 1; fi done theseus_cmd="${theseus} ${opts[@]} -f -M ${filemapfile} -A ${alignmentfile} ${pdbs}"; # Use THESEUS to make fasta sequence files corresponding to each pdb ${theseus} -f -F ${pdbs}; if [ ! $? ] then printf "\nERROR: THESEUS did not successfully create all FASTA sequence files.\n"; printf "\n${usage}\n\n"; exit 1; fi for pdb in ${pdbs} do fasta="${pdb}.fst"; if [ ! -f ${fasta} ] || [ ! -r ${fasta} ] || [ ! -s ${fasta} ] then printf "\nProblem with FASTA sequence file ${fastafile} for ${pdb}\n" printf "\n${usage}\n\n"; exit 1; fi done if [ -f ${fastafile} ] then rm ${fastafile}; fi # Concatenate all fasta files into one large multiple sequence fasta file for pdb in ${pdbs} do ${CAT} ${pdb}.fst >> ${fastafile}; done #ls -1 ${pdbs} | awk '{print $1" "$1}' > ${filemapfile}; if [ -f ${filemapfile} ] then rm ${filemapfile}; fi # Make the mapfile for THESEUS to use (which sequence corresponds to which file) for pdb in ${pdbs} do echo "${pdb} ${pdb}" >> ${filemapfile}; done # Align the sequences printf "\n\n${align_cmd}\n"; eval ${align_cmd}; if [ ! $? ] then printf "\nERROR: Sequence alignment failed.\n"; printf "\n${usage}\n\n"; exit 1; fi if [ ! -s ${alignmentfile} ] then printf "\nERROR: Sequence alignment failed: no alignment file.\n"; printf "\n${usage}\n\n"; exit 1; fi # Superimpose with THESEUS based on the sequence alignment generated above printf "\n\n${theseus_cmd}\n"; ${theseus_cmd}; exit 0; theseus_src/theseus_man.pdf000644 000765 000765 00000062075 12153671503 017540 0ustar00theobaltheobal000000 000000 %PDF-1.4 %쏢 5 0 obj <> stream xYrF}WL%8 ysb%QJlVNFD 4.oȯ{n(QrUBQL_N>B|ʈ Yg>Y}9c/ x /3# 'IEuF0 3oo7=qFϳ_ghb Wc,M]/ɇ:,Ð?}YF9X4Ј=sx5,Qfn/{.} 3~md+VYI#}u4h|n:\$|q뉇+R`ϢzwN])I[GuߒfWEW݆ۖ芶+rQ-ZiLʰ?޾{sy3'n7b_˫z~{C{-faD}? 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Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "CovMat.h" #include "HierarchVars.h" #include "pdbMalloc.h" #include "pdbStats.h" #include "pdbIO.h" #include "pdbUtils.h" #include "ProcGSLSVD.h" #include "ProcGSLSVDOcc.h" #include "CovMat.h" #include "MultiPose.h" #include "MultiPose2MSA.h" #include "DLTmath.h" #include #include "theseuslib.h" int test_charmm(CdsArray *cdsA) { int nensem, natomx, ls, cnum, vlen; double *xbuf = NULL, *ybuf = NULL, *zbuf = NULL; int i; nensem = cnum = cdsA->cnum; natomx = vlen = cdsA->vlen; xbuf = malloc(nensem*natomx*sizeof(double)); ybuf = malloc(nensem*natomx*sizeof(double)); zbuf = malloc(nensem*natomx*sizeof(double)); for (i = 0; i < cnum; ++i) { memcpy(&xbuf[i*vlen], cdsA->cds[i]->x, vlen*sizeof(double)); memcpy(&ybuf[i*vlen], cdsA->cds[i]->y, vlen*sizeof(double)); memcpy(&zbuf[i*vlen], cdsA->cds[i]->z, vlen*sizeof(double)); } theseus_(xbuf, ybuf, zbuf, &natomx, &nensem, &ls); for (i = 0; i < cnum; ++i) { memcpy(cdsA->cds[i]->x, &xbuf[i*vlen], vlen*sizeof(double)); memcpy(cdsA->cds[i]->y, &ybuf[i*vlen], vlen*sizeof(double)); memcpy(cdsA->cds[i]->z, &zbuf[i*vlen], vlen*sizeof(double)); } free(xbuf); free(ybuf); free(zbuf); return(1); } /* Expects xbuf, etc. to be allocated vectors of length natomx*nensem */ int theseus_(double *xbuf, double *ybuf, double *zbuf, int *natomx, int *nensem, int *ls) { CdsArray *cdsA = NULL; int cnum = *nensem, vlen = *natomx; int i, j; cdsA = CdsArrayInit(); if (*ls == 1) { cdsA->algo->leastsquares = 1; cdsA->algo->varweight = 0; cdsA->algo->hierarch = 0; } CdsArrayAlloc(cdsA, cnum, vlen); /* DLT debug - shouldn't need to do this, I think prob is in SuperPose() */ for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) cdsA->cds[j]->o[i] = 1.0; for (i = 0; i < cnum; ++i) { memcpy(cdsA->cds[i]->x, &xbuf[i*vlen], vlen*sizeof(double)); memcpy(cdsA->cds[i]->y, &ybuf[i*vlen], vlen*sizeof(double)); memcpy(cdsA->cds[i]->z, &zbuf[i*vlen], vlen*sizeof(double)); } MultiPoseLib(cdsA); for (i = 0; i < cnum; ++i) { memcpy(&xbuf[i*vlen], cdsA->cds[i]->x, vlen*sizeof(double)); memcpy(&ybuf[i*vlen], cdsA->cds[i]->y, vlen*sizeof(double)); memcpy(&zbuf[i*vlen], cdsA->cds[i]->z, vlen*sizeof(double)); } CdsArrayDestroy(&cdsA); return(1); } /* Expects xbuf, etc. to be allocated vectors of length natomx*nensem */ int theseus2_(double *xbuf, double *ybuf, double *zbuf, int *natomx, int *nensem, int *ls) { CdsArray *cdsA = NULL; int cnum = *nensem, vlen = *natomx; int i, j; cdsA = CdsArrayInit(); if (*ls == 1) { cdsA->algo->leastsquares = 1; cdsA->algo->varweight = 0; cdsA->algo->hierarch = 0; } CdsArrayAlloc(cdsA, cnum, vlen); /* DLT debug - shouldn't need to do this, I think prob is in SuperPose() */ for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) cdsA->cds[j]->o[i] = 1.0; for (i = 0; i < cnum; ++i) { free(cdsA->cds[i]->x); free(cdsA->cds[i]->y); free(cdsA->cds[i]->z); cdsA->cds[i]->x = &xbuf[i*vlen]; cdsA->cds[i]->y = &ybuf[i*vlen]; cdsA->cds[i]->z = &zbuf[i*vlen]; } MultiPoseLib(cdsA); for (i = 0; i < cnum; ++i) { cdsA->cds[i]->x = NULL; cdsA->cds[i]->y = NULL; cdsA->cds[i]->z = NULL; } CdsArrayDestroy(&cdsA); return(1); } void CalcS2(CdsArray *cdsA, const int nsell, double *bxij, double *byij, double *bzij, double *rij, double *s2, const int whoiam) { int i, j, k, m; int cnum = cdsA->cnum; double *x = NULL, *y = NULL, *z = NULL; double sx2, sy2, sz2, sxy, sxz, syz, xij, yij, zij, rijk; for (k = 0; k < nsell; ++k) { sx2 = sy2 = sz2 = sxy = sxz = syz = 0.0; rij[k] = 0.0; for (m = 0; m < cnum; ++m) { x = cdsA->cds[m]->x; y = cdsA->cds[m]->y; z = cdsA->cds[m]->z; i = k; j = nsell + k; xij = x[i] - x[j]; yij = y[i] - y[j]; zij = z[i] - z[j]; if (m == whoiam) { bxij[k] = xij; byij[k] = yij; bzij[k] = zij; } rij[k] += sqrt(xij*xij + yij*yij + zij*zij); sx2 += xij*xij; sy2 += yij*yij; sz2 += zij*zij; sxy += xij*yij; sxz += xij*zij; syz += yij*zij; } sx2 /= cnum; sy2 /= cnum; sz2 /= cnum; sxy /= cnum; sxz /= cnum; syz /= cnum; rij[k] /= cnum; rijk = rij[k]; // order parameter: s2[k] = (1.5/(rijk*rijk*rijk*rijk)) * (sx2*sx2 + sy2*sy2 + sz2*sz2 + 2.0*(sxy*sxy + sxz*sxz + syz*syz)) - 0.5; // components of force: xij = bxij[k]; yij = byij[k]; zij = bzij[k]; bxij[k] = sx2*xij + sxy*yij + sxz*zij; byij[k] = sy2*yij + sxy*xij + syz*zij; bzij[k] = sz2*zij + sxz*xij + syz*yij; if (isnan(s2[k])) { printf("ERRORTH1> %3d: %8.3e %8.3e %8.3e %8.3e %8.3e %8.3e %8.3e\n", k, rijk, sx2, sy2, sz2, sxy, sxz, syz); printf("ERRORTH2> %3d: %8.3e %8.3e %8.3e \n", k, xij, yij, zij); } } } /* Expects xbuf, etc. to be allocated vectors of length natomx*nensem */ /* Expects bxij, byij, bzij, il, jl, rij, s2, etc. to be length nsell */ int theseuss2_(const double *xbuf, const double *ybuf, const double *zbuf, const int *natomx, const int *nensem, const int *nsell, double *bxij, double *byij, double *bzij, const int *il, const int *jl, double *rij, double *s2, const int *ls, const int *whoiam) { CdsArray *cdsA = NULL; int cnum = *nensem, len = *natomx, vlen = *nsell*2; int i, j, ilj, jlj; cdsA = CdsArrayInit(); if (*ls == 1) { cdsA->algo->leastsquares = 1; cdsA->algo->varweight = 0; cdsA->algo->hierarch = 0; } //printf(" ENSS2ML>: cnum=%d len=%d vlen=%d nsell=%d\n", cnum, len, vlen, *nsell); //fflush(NULL); CdsArrayAlloc(cdsA, cnum, vlen); /* DLT debug - shouldn't need to do this, I think prob is in SuperPose() */ for (j = 0; j < cnum; ++j) for (i = 0; i < vlen; ++i) cdsA->cds[j]->o[i] = 1.0; for (i = 0; i < cnum; ++i) { for (j = 0; j < *nsell; ++j) { ilj = il[j] - 1; cdsA->cds[i]->x[j] = xbuf[i*len + ilj]; cdsA->cds[i]->y[j] = ybuf[i*len + ilj]; cdsA->cds[i]->z[j] = zbuf[i*len + ilj]; jlj = jl[j] - 1; cdsA->cds[i]->x[*nsell + j] = xbuf[i*len + jlj]; cdsA->cds[i]->y[*nsell + j] = ybuf[i*len + jlj]; cdsA->cds[i]->z[*nsell + j] = zbuf[i*len + jlj]; } } MultiPoseLib(cdsA); CalcS2(cdsA, vlen, bxij, byij, bzij, rij, s2, *whoiam); //VecPrint(bxij, *nsell); //VecPrint(rij, *nsell); //VecPrint(s2, *nsell); //fflush(NULL); //WriteCdsFile(cdsA->cds[0], "charmm.pdb"); CdsArrayDestroy(&cdsA); return(1); } /* A version of MultiPose for a general library, very pared down */ int MultiPoseLib(CdsArray *cdsA) { int i, round, innerround, slxn; /* index of random coord to select as first */ const int cnum = cdsA->cnum; Algorithm *algo = NULL; Statistics *stats = NULL; Cds **cds = NULL; Cds *avecds = NULL; gsl_rng *r2 = NULL; const gsl_rng_type *T = NULL; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); /* setup cdsA */ CdsArraySetup(cdsA); /* setup local aliases based on cdsA */ algo = cdsA->algo; stats = cdsA->stats; cds = cdsA->cds; avecds = cdsA->avecds; if (algo->covweight == 1) SetupCovWeighting(cdsA); /* DLT debug */ stats->hierarch_p1 = 1.0; stats->hierarch_p2 = 1.0; algo->constant = 0.001; /* randomly select a structure to use as the initial mean structure */ //slxn = (int) (genrand_real2() * cnum); slxn = gsl_rng_uniform_int(r2, cnum); CdsCopyAll(avecds, cdsA->cds[slxn]); if (algo->bfact > 0) { for (i = 0; i < cnum; ++i) Bfacts2PrVars(cdsA, i); } if (algo->alignment == 1) CalcDf(cdsA); // WriteCdsFile(cdsA->cds[0], "charmm_inp0.pdb"); // WriteCdsFile(cdsA->cds[1], "charmm_inp1.pdb"); /* The EM algorithm */ /* The outer loop: (1) First calculates the translations (2) Does inner loop -- calc rotations and average till convergence (3) Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices, looping till convergence when using a dimensional/axial covariance matrix */ round = 0; while(1) { ++round; algo->rounds = round; /* Estimate Translations: Find weighted center and translate all cds */ CalcTranslationsIp(cdsA, algo); for (i = 0; i < cnum; ++i) ApplyCenterIp(cds[i]); /* save the translation vector for each coord in the array */ for (i = 0; i < cnum; ++i) memcpy(cds[i]->translation, cds[i]->center, 3 * sizeof(double)); /* Inner loop: (1) Calc rotations given weights/weight matrices (2) Rotate cds with new rotations (3) Recalculate average Loop till convergence, holding constant the variances, covariances, and translations */ innerround = 0; do { ++innerround; /* find the optimal rotation matrices */ if (algo->alignment == 1) CalcRotationsOcc(cdsA); else CalcRotations(cdsA); if ((innerround == 1) && (CheckConvergenceOuter(cdsA, round, algo->precision) == 1)) goto outsidetheloops; /* rotate the scratch cds with new rotation matrix */ for (i = 0; i < cnum; ++i) RotateCdsIp(cds[i], (const double **) cds[i]->matrix); /* find global rmsd and average cds (both held in structure) */ if (algo->alignment == 1) { AveCdsOcc(cdsA); EM_MissingCds(cdsA); } else { AveCds(cdsA); } } while((CheckConvergenceInner(cdsA, algo->precision) == 0) && (innerround < 160)); /* Holding the superposition constant, calculate the covariance matrix and corresponding weight matrix, looping till convergence. */ CalcCovariances(cdsA); // VecPrint(cdsA->var, cdsA->vlen); /* calculate the weights/weight matrices */ CalcWts(cdsA); } outsidetheloops: // WriteCdsFile(cdsA->cds[0], "charmm_out.pdb"); // fflush(NULL); // CalcStats(cdsA); printf(" ENSS2ML>: THESEUS rounds: %d\n", round); gsl_rng_free(r2); r2 = NULL; return(round); } int MultiPoseLibSimp(CdsArray *cdsA) { int i, round, innerround, slxn; /* index of random coord to select as first */ const int cnum = cdsA->cnum; Algorithm *algo = NULL; Statistics *stats = NULL; Cds **cds = NULL; Cds *avecds = NULL; gsl_rng *r2 = NULL; const gsl_rng_type *T = NULL; T = gsl_rng_ranlxs2; r2 = gsl_rng_alloc(T); /* setup cdsA */ CdsArraySetup(cdsA); /* setup local aliases based on cdsA */ algo = cdsA->algo; stats = cdsA->stats; cds = cdsA->cds; avecds = cdsA->avecds; stats->hierarch_p1 = 1.0; stats->hierarch_p2 = 1.0; algo->constant = 0.001; /* randomly select a structure to use as the initial mean structure */ slxn = gsl_rng_uniform_int(r2, cnum); CdsCopyAll(avecds, cdsA->cds[slxn]); /* The CEM algorithm */ /* The outer loop: (1) First calculates the translations (2) Does inner loop -- calc rotations and average till convergence (3) Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices */ round = 0; while(1) { ++round; algo->rounds = round; /* Estimate Translations: Find weighted center and translate all cds */ CalcTranslationsIp(cdsA, algo); for (i = 0; i < cnum; ++i) ApplyCenterIp(cds[i]); /* save the translation vector for each coord in the array */ for (i = 0; i < cnum; ++i) memcpy(cds[i]->translation, cds[i]->center, 3 * sizeof(double)); /* Inner loop: (1) Calc rotations given weights/weight matrices (2) Rotate cds with new rotations (3) Recalculate average Loop till convergence, holding constant the variances, covariances, and translations */ innerround = 0; do { ++innerround; /* find the optimal rotation matrices */ CalcRotations(cdsA); if ((innerround == 1) && (CheckConvergenceOuter(cdsA, round, algo->precision) == 1)) return(round); /* rotate the scratch cds with new rotation matrix */ for (i = 0; i < cnum; ++i) RotateCdsIp(cds[i], (const double **) cds[i]->matrix); /* find global rmsd and average cds (both held in structure) */ AveCds(cdsA); } while((CheckConvergenceInner(cdsA, algo->precision) == 0) && (innerround < 160)); /* Holding the superposition constant, calculate the covariance matrix and corresponding weight matrix, looping till convergence. */ CalcCovariances(cdsA); /* calculate the weights/weight matrices */ CalcWts(cdsA); } gsl_rng_free(r2); r2 = NULL; return(round); } theseus_src/theseuslib.h000644 000765 000765 00000003036 12153671503 017042 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef THESEUSLIB_SEEN #define THESEUSLIB_SEEN #include "Cds.h" int test_charmm(CdsArray *cdsA); void CalcS2(CdsArray *cdsA, const int nsell, double *bxij, double *byij, double *bzij, double *rij, double *s2, const int whoiam); int theseuss2_(const double *xbuf, const double *ybuf, const double *zbuf, const int *natomx, const int *nensem, const int *nsell, double *bxij, double *byij, double *bzij, const int *il, const int *jl, double *rij, double *s2, const int *ls, const int *whoiam); int theseus_(double *xbuf, double *ybuf, double *zbuf, int *natomx, int *nensem, int *ls); int MultiPoseLib(CdsArray *cdsA); #endif theseus_src/theseuslite.c000644 000765 000765 00000003260 12153671503 017223 0ustar00theobaltheobal000000 000000 int TheseusLite(Cds *cds, int num, int len, double prec) { int i, outrnd, inrnd; Cds **cdsa = NULL; Cds *avecds = NULL; /* setup cdsA */ CdsSetup(cdsa); CdsCpy(avecds, cdsa->cds[0]); /* The CEM algorithm */ /* The outer loop: (1) First calculates the translations (2) Does inner loop -- calc rotations and average till convergence (3) Holding the superposition constant, calculates the covariance matrices and corresponding weight matrices */ outrnd = 0; while(1) { ++outrnd; /* Estimate Translations: Find weighted center and translate all cds */ CalcTransIp(cdsa); CenCdsIp(cdsa); /* Inner loop: (1) Calc rotations given weights/weight matrices (2) Rotate cds with new rotations (3) Recalculate average Loop till convergence, holding constant the variances, covariances, and translations */ inrnd = 0; do { ++inrnd; /* find the optimal rotation matrices */ CalcRots(cdsa); if (CheckOutConv(cdsa, inrnd, outrnd, prec) == 1) return(outrnd); /* rotate the scratch cds with new rotation matrix */ RotCdsIp(cdsa); /* find global rmsd and average cds (both held in structure) */ AveCds(cdsa, avecds); } while(CheckInConv(cdsa, outrnd, inrnd, prec) == 0); /* Holding the superposition constant, calculate the covariance matrix and corresponding weight matrix, looping till convergence. */ CalcVars(cdsa, vars); } return(outrnd); }theseus_src/Threads.h000644 000765 000765 00000002513 12153671503 016264 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2013 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef THREADS_SEEN #define THREADS_SEEN #include "Cds.h" typedef struct { Cds **cds; Cds *tcds; /* double **tmpmat3a, **tmpmat3b, **tmpmat3c, *tmpvec3a; */ int vlen, start, end; } RotData; typedef struct { CdsArray *cdsA; int vlen, cnum, start, end; } AveData; typedef struct { CdsArray *cdsA; double *probs; double *vars; int rounds; } MixData; #endif theseus_src/libmsa/DLTutils.h000644 000765 000765 00000006251 12153671503 017650 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DLTUTILS_SEEN #define DLTUTILS_SEEN #include #define SCREAMS(string_val) fprintf(stderr, "\n!SCREAMS! %s:%d:%s= %s", __FILE__, __LINE__, #string_val, string_val); fflush(NULL) #define SCREAMC(char_val) fprintf(stderr, "\n!SCREAMC! %s:%d:%s= %c", __FILE__, __LINE__, #char_val, char_val); fflush(NULL) #define SCREAMD(integer_val) fprintf(stderr, "\n!SCREAMD! %s:%d:%s= %d", __FILE__, __LINE__, #integer_val, integer_val); fflush(NULL) #define SCREAMF(double_val) fprintf(stderr, "\n!SCREAMF! %s:%d:%s= %f", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAME(double_val) fprintf(stderr, "\n!SCREAME! %s:%d:%s= %e", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAMP(pointer_val) fprintf(stderr, "\n!SCREAMP! %s:%d:%s= %p", __FILE__, __LINE__, #pointer_val, pointer_val); fflush(NULL) #define BUFFLEN FILENAME_MAX #if defined(__APPLE__) #if !defined(inline) #define inline __inline__ #endif #include #include #include #include #include #include UInt64 getTime(void); double seconds(void); #endif double *memsetd(double *dest, const double val, size_t len); void myfloath(void); void clrscr(void); void write_C_mat(const double **mat, const int dim, int precision, int wrap); char *mystrncpy (char *s1, const char *s2, size_t n); char *mystrcpy (char *s1, const char *s2); char *mystrcat(const char *s1, const char *s2); void strtolower(char *string); void strtoupper(char *string); int printfile(FILE *infile, FILE *outfile); void cpfile_name(char *newname, char *oldname); void cpfile_fp(FILE *fnew, FILE *fold); int email(char *address, char program, char *datafile_name, char *histfile_name); int CheckForFile(char *filename); int GetUniqFileNameNum(const char *fname, char *newfname); FILE *myfopen(const char *fname, const char *mode); int isendline(int ch); FILE *linefix(char *infile_name); char skipspace(FILE *afp); char skipnum(FILE *afp); int getfilesize(FILE *afp); char *slurpfile(FILE *afp); char *itoa(int value, char *string, int radix); char *getroot(char *filename); int program_check(char *program_system_call, FILE *stream, char *check_string); #endif theseus_src/libmsa/Makefile000644 000765 000765 00000000353 12153671503 017430 0ustar00theobaltheobal000000 000000 include ../make.inc OBJECTS = msa.o libmsa.a: $(OBJECTS) $(ARCH) $(ARCHFLAGS) libmsa.a $(OBJECTS) $(RANLIB) libmsa.a msa.o: msa.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c msa.c install: clean: rm -f $(OBJECTS) theseus_src/libmsa/._msa.c000644 000765 000765 00000000253 12153671503 017130 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libmsa/msa.c000644 000765 000765 00000246171 12153671503 016726 0ustar00theobaltheobal000000 000000 /****************************************************************************** * -/_|:|_|_\- * * File: msa.c * * Function: * * Author(s): Douglas L. Theobald * Biochemistry Department * Brandeis University * MS 009 * 415 South St * Waltham, MA 02454-9110 * * dtheobald@gmail.com * dtheobald@brandeis.edu * * Copyright: Copyright (c) 2004-2010 Douglas L. Theobald * * msa.c is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License as published * by the Free Software Foundation; either version 2 of the License, * or (at your option) any later version. * * msa.c is distributed in the hope that it will be useful, but * WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * General Public License for more details. * * You should have received a copy of the GNU General Public License * along with msa.c in the file 'COPYING'; if not, write to the: * * Free Software Foundation, Inc., * 59 Temple Place, Suite 330, * Boston, MA 02111-1307 USA * * Source: started anew. * * Notes: * * Change History: * 9/19/04 9:33 PM Started source * *****************************************************************************/ #include #include #include #include #include #include "msa.h" #include "DLTutils.h" #ifdef DMALLOC #include "dmalloc.h" #endif #define MINIMUM_MATCH_LENGTH 20 /* ********************************************************************** */ /* MSA prep and memory allocation/deallocation */ /* ********************************************************************** */ MSA *getmsa(char *msafile_name) { FILE *msafile = NULL; char line[256]; int taxan; MSA *msa = MSAinit(); msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR5: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } fgets(line, 255, msafile); fclose(msafile); if (strncmp(line, ">", 1) == 0) { reada2m(msafile_name, msa); } else if (strncmp(line, "CLUSTAL", 7) == 0) { readaln(msafile_name, msa); } else if (strncmp(line, "#NEXUS", 6) == 0) { if (isnexdist(msafile_name) != 0) readnexd(msafile_name, msa); else readnex(msafile_name, msa); } else if (sscanf(line, "%*d %d", &taxan) == 1) { readphylip(msafile_name, msa); } else if (sscanf(line, "%d", &taxan) == 1) { msa->distance = 1; readphylipd(msafile_name, msa); } else if (strncmp(line, "!!AA_MULTIPLE_ALIGNMENT", 23) == 0) { readmsf(msafile_name, msa); } else if (ismsf(msafile_name) != 0) { readmsf(msafile_name, msa); } else { fprintf(stderr, "\n ERROR6: file does not seem to be A2M, CLUSTAL, NEXUS, PHYLIP, or MSF format. \n\n"); exit(EXIT_FAILURE); } return(msa); } /* determines if the NEXUS file has a distance matrix in it */ int isnexdist(char *msafile_name) { int linenum; char *line = NULL; FILE *msafile = NULL; msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR5: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } line = (char *) malloc(256 * sizeof(char)); rewind(msafile); for (linenum = 0; !feof(msafile); ++linenum) { fgets(line, 255, msafile); strtolower(line); if (strstr(line, "begin") && strstr(line, "distances")) return(linenum); } fclose(msafile); free(line); line = NULL; return(0); } int ismsf(char *msafile_name) { int linenum; char *line = NULL; FILE *msafile = NULL; msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR5: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } line = (char *) malloc(256 * sizeof(char)); rewind(msafile); for (linenum = 0; !feof(msafile); ++linenum) { fgets(line, 255, msafile); if (strstr(line, "MSF:")) return(linenum); } fclose(msafile); free(line); line = NULL; return(0); } MSA *MSAinit(void) { MSA *msa = malloc(sizeof(MSA)); msa->seq = NULL; msa->name = NULL; msa->checksum = NULL; msa->flag = NULL; msa->flag2 = NULL; msa->dist = NULL; msa->distance = 0; msa->allocnum = 0; msa->alloclen = 0; msa->seqnum = 0; msa->seqlen = 0; msa->msachecksum = 0; return(msa); } void MSAalloc(MSA *msa, int seqnum, int alignment_len, int name_size) { int i; msa->seq = (char **) malloc((seqnum+1) * sizeof(char *)); msa->name = (char **) malloc((seqnum+1) * sizeof(char *)); msa->checksum = (int *) calloc((seqnum+1), sizeof(int)); msa->flag = (int *) calloc((seqnum+1), sizeof(int)); msa->flag2 = (int *) calloc((seqnum+1), sizeof(int)); if (msa->seq == NULL || msa->name == NULL || msa->checksum == NULL || msa->flag == NULL || msa->flag2 == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR59: could not allocate memory in function MSAalloc(). \n\n"); exit(EXIT_FAILURE); } for (i = 0; i < seqnum; ++i) { msa->seq[i] = (char *) malloc((alignment_len+2) * sizeof(char)); msa->seq[i][0] = '\0'; msa->seq[i][alignment_len] = '\0'; msa->name[i] = (char *) malloc((name_size+2) * sizeof(char)); msa->name[i][name_size] = '\0'; } /* these should never be modified */ msa->allocnum = seqnum; msa->alloclen = alignment_len; /* these will change */ msa->seqnum = seqnum; msa->seqlen = alignment_len; } MSA *DISTalloc(MSA *msa) { int i; msa->distance = 1; msa->dist = (double **) malloc(msa->seqnum * sizeof(double *)); for (i = 0; i < msa->seqnum; ++i) msa->dist[i] = (double *) calloc(msa->seqnum, sizeof(double)); return(msa); } void DISTfree(MSA *msa) { int i; if (msa->dist != NULL) { for (i = 0; i < msa->seqnum; ++i) { if (msa->dist[i] != NULL) { free(msa->dist[i]); msa->dist[i] = NULL; } } free(msa->dist); msa->dist = NULL; } } MSAA *MSAAalloc(int arraynum) { MSAA *array = malloc(sizeof(MSAA)); int i; array->array = malloc(arraynum * sizeof(MSA *)); array->flag = calloc(arraynum, sizeof(int)); if (array->array == NULL || array->flag == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR79: could not allocate memory in function MSAalloc_array(). \n\n"); exit(EXIT_FAILURE); } for (i = 0; i < arraynum; ++i) array->array[i] = MSAinit(); array->arraynum = arraynum; return(array); } void MSAfree(MSA **msa_ptr) { MSA *msa = *msa_ptr; int i; if (msa != NULL) { if(msa->distance == 1) DISTfree(msa); if (msa->seq != NULL) { for (i = 0; i < msa->seqnum; ++i) { if (msa->seq[i] != NULL) { free(msa->seq[i]); msa->seq[i] = NULL; } } free(msa->seq); msa->seq = NULL; } if (msa->name != NULL) { for (i = 0; i < msa->seqnum; ++i) { if (msa->name[i] != NULL) { free(msa->name[i]); msa->name[i] = NULL; } } free(msa->name); msa->name = NULL; } if (msa->checksum != NULL) { free(msa->checksum); msa->checksum = NULL; } if (msa->flag != NULL) { free(msa->flag); msa->flag = NULL; } if (msa->flag2 != NULL) { free(msa->flag2); msa->flag2 = NULL; } free(msa); *msa_ptr = NULL; } } /* free an array of MSAs */ void MSAAfree(MSAA **msaa_ptr) { MSAA *msaa = *msaa_ptr; int i; if (msaa != NULL) { if (msaa->array != NULL) { for (i = 0; i < msaa->arraynum; ++i) { if (msaa->array[i] != NULL) { MSAfree(&(msaa->array[i])); msaa->array[i] = NULL; } } free(msaa->array); msaa->array = NULL; } if (msaa->flag != NULL) { free(msaa->flag); msaa->flag = NULL; } free(msaa); *msaa_ptr = NULL; } } /* ********************************************************************** */ /* MSA operations */ /* ********************************************************************** */ void MSAprint(MSA *msa) { int i; printf("\n msa->seqnum = %d \n", msa->seqnum); for(i = 0; i < msa->seqnum; ++i) { if(msa->flag[i] == 0) printf("%3d: %-16.16s %s\n", i, msa->name[i], msa->seq[i]); } printf("\n"); } void MSAmultiprint(MSAA *msas) { int i; for(i = 0; i < msas->arraynum; ++i) { fprintf(stderr, "\n msas[%d]:", i); MSAprint(msas->array[i]); } } /* copy one MSA into another - MSA#1 must be at least as big MSA#2 */ MSA *MSAcpy(MSA *msa1, MSA *msa2) { int i; if((msa1->alloclen < msa2->seqlen) || (msa1->allocnum < msa2->seqnum)) { fprintf(stderr, "\n ERROR43: MSA1 is smaller than MSA2 \n"); fprintf(stderr, " ERROR43: alignment cannot be copied \n\n"); exit(EXIT_FAILURE); } mystrncpy(msa1->filename, msa2->filename, FILENAME_MAX); msa1->seqnum = msa2->seqnum; msa1->seqlen = msa2->seqlen; for (i = 0; i < msa1->seqnum; ++i) { msa1->flag[i] = msa2->flag[i]; msa1->flag2[i] = msa2->flag2[i]; msa1->checksum[i] = msa2->checksum[i]; mystrncpy(msa1->seq[i], msa2->seq[i], msa2->seqlen + 1); mystrncpy(msa1->name[i], msa2->name[i], SEQ_NAME_LENGTH); } return(msa1); } MSA *MSAmult(MSA *msa, int multiply) { MSA *newmsa = MSAinit(); int i, j; MSAalloc(newmsa, msa->allocnum, msa->alloclen * multiply, SEQ_NAME_LENGTH); mystrncpy(newmsa->filename, msa->filename, FILENAME_MAX); newmsa->seqnum = msa->seqnum; newmsa->seqlen = msa->seqlen * multiply; for (i = 0; i < newmsa->seqnum; ++i) { newmsa->flag[i] = msa->flag[i]; newmsa->flag2[i] = msa->flag2[i]; newmsa->checksum[i] = newmsa->checksum[i]; mystrncpy(newmsa->name[i], msa->name[i], SEQ_NAME_LENGTH); for (j = 0; j < newmsa->seqlen; ++j) newmsa->seq[i][j] = msa->seq[i][(int)floor(j / multiply)]; } MSAfree(&msa); msa = newmsa; return(newmsa); } /* duplicate everything */ MSA *MSAduplicate(MSA *msa) { MSA *newmsa = MSAinit(); int i; MSAalloc(newmsa, msa->allocnum, msa->alloclen, SEQ_NAME_LENGTH); mystrncpy(newmsa->filename, msa->filename, FILENAME_MAX); newmsa->seqnum = msa->seqnum; newmsa->seqlen = msa->seqlen; for (i = 0; i < msa->seqnum; ++i) { newmsa->flag[i] = msa->flag[i]; newmsa->flag2[i] = msa->flag2[i]; newmsa->checksum[i] = newmsa->checksum[i]; mystrncpy(newmsa->seq[i], msa->seq[i], msa->seqlen + 1); mystrncpy(newmsa->name[i], msa->name[i], SEQ_NAME_LENGTH); } return(newmsa); } MSA *MSAduplicate_noflags(MSA *msa) { MSA *newmsa = MSAinit(); int i, j, flags; flags = 0; for (i = 0; i < msa->seqnum; ++i) if (msa->flag[i] > 0 || msa->flag2[i] > 0) flags++; MSAalloc(newmsa, msa->seqnum - flags, msa->alloclen, SEQ_NAME_LENGTH); mystrncpy(newmsa->filename, msa->filename, FILENAME_MAX); newmsa->seqnum = msa->seqnum - flags; newmsa->seqlen = msa->seqlen; j = 0; for (i = 0; i < msa->seqnum; ++i) { if (msa->flag[i] == 0 && msa->flag2[i] == 0) { newmsa->flag[j] = msa->flag[i]; newmsa->flag2[j] = msa->flag2[i]; newmsa->checksum[j] = newmsa->checksum[i]; mystrncpy(newmsa->seq[j], msa->seq[i], msa->seqlen + 1); mystrncpy(newmsa->name[j], msa->name[i], SEQ_NAME_LENGTH); ++j; } } return(newmsa); } /* duplicate everything but the actual sequences */ MSA *MSAduplicate_empty(MSA *msa) { MSA *newmsa = MSAinit(); int i; fflush(NULL); MSAalloc(newmsa, msa->allocnum, msa->alloclen, SEQ_NAME_LENGTH); mystrncpy(newmsa->filename, msa->filename, FILENAME_MAX); newmsa->seqnum = msa->seqnum; newmsa->seqlen = strlen(msa->seq[0]); for (i = 0; i < msa->seqnum; ++i) { newmsa->flag[i] = msa->flag[i]; newmsa->flag2[i] = msa->flag2[i]; newmsa->checksum[i] = newmsa->checksum[i]; mystrncpy(newmsa->name[i], msa->name[i], SEQ_NAME_LENGTH); } return(newmsa); } /* flag redundant sequences */ MSA *MSAdeldups(MSA *msa) { int i, j, k; for(i = 0; i < msa->seqnum; ++i) { if(msa->flag[i] == 0) /* if already deleted, don't need to consider it */ { for(j = 0; j < i; ++j) { if(msa->flag[j] == 0) /* if already deleted, don't need to consider it */ { for(k = 0; k < msa->seqlen; ++k) { if(msa->seq[i][k] != msa->seq[j][k]) break; } if(k == msa->seqlen) msa->flag[j] = 1; } } } } return(msa); } /* Fix taxa names for PHYLIP, truncate at 10 chars, make unique brute force */ /* Also replace whitespace in name with underscores */ MSA *MSAfixnamesphy(MSA *msa) { int i, j, cnt, dig; int len = 10; char digit[len]; for(i = 0; i < msa->seqnum; ++i) msa->name[i][len] = '\0'; for(i = 0; i < msa->seqnum; ++i) for(j = 0; j < len; ++j) if (isspace(msa->name[i][j]) || msa->name[i][j] == '|' || msa->name[i][j] == '*' || msa->name[i][j] == '-' || msa->name[i][j] == '.') msa->name[i][j] = '_'; for(i = 0; i < msa->seqnum; ++i) { cnt = 0; for(j = i+1; j < msa->seqnum; ++j) { //printf("\n%d %s %s (%d,%d)", cnt, msa->name[i], msa->name[j], i ,j); if (strncmp(msa->name[i], msa->name[j], len) == 0) { sprintf(digit, "%-d", cnt); dig = strlen(digit); if (strtol(&msa->name[j][len-dig], NULL, 10) == cnt) { ++cnt; sprintf(digit, "%-d", cnt); dig = strlen(digit); } //printf("\n## %d %d %d %s %s (%d,%d)", cnt, dig, len-dig, msa->name[i], msa->name[j], i ,j); strncpy(&msa->name[j][len-dig], digit, len); //printf("\n## %d %d %d %s %s\n", cnt, dig, len-dig, msa->name[i], msa->name[j]); ++cnt; } } } return(msa); } /* delete all gapped columns above a specified fraction cutoff, within a range of columns and sequences */ /* frac specifies the maximum fraction of gaps allowed per column */ MSA *MSAdelallgaps(MSA *msa, int begcol, int endcol, int logap, int upgap, double frac) { int i, j, k, m; double cnt; MSA *tmpmsa = NULL; tmpmsa = MSAduplicate(msa); if (begcol < 1) begcol = 1; if (endcol > msa->seqlen) endcol = msa->seqlen; if (logap < 1) logap = 1; if (upgap > msa->seqnum) upgap = msa->seqnum; for (i = 0; i < begcol-1; ++i) for (k = 0; k < msa->seqnum; ++k) tmpmsa->seq[k][i] = msa->seq[k][i]; m = begcol-1; //for (i = 0; i < tmpmsa->seqlen; ++i) for (i = begcol-1; i < endcol; ++i) { cnt = 0.0; //for (j = 0; j < msa->seqnum; ++j) for (j = logap-1; j < upgap; ++j) { if (msa->seq[j][i] == '-') cnt++; } //if (j == msa->seqnum) //if (j == upgap) //printf("\n%d %f", i+1, cnt/msa->seqnum); //if (cnt/msa->seqnum <= frac) /* if the fraction of gaps for this column is less than the specified cutoff, keep it */ if (cnt / (upgap - logap + 1.0) <= frac) { for (k = 0; k < msa->seqnum; ++k) { tmpmsa->seq[k][m] = msa->seq[k][i]; //printf("\n%d %c %d %c", m, tmpmsa->seq[k][m], i, msa->seq[k][i]); } ++m; } } for (i = endcol; i < msa->seqlen; ++i, ++m) for (k = 0; k < msa->seqnum; ++k) tmpmsa->seq[k][m] = msa->seq[k][i]; //printf("\n### endcol:%d m:%d", endcol, m); for (k = 0; k < msa->seqnum; ++k) { //printf("\n%d %c", m, tmpmsa->seq[k][m]); tmpmsa->seq[k][m] = '\0'; } tmpmsa->seqlen = m; MSAcpy(msa, tmpmsa); MSAfree(&tmpmsa); return(msa); } /* collapse common gaps */ MSA *MSAdelgap(MSA *msa) { int i, j, k, m; MSA *tmpmsa = NULL; tmpmsa = MSAduplicate(msa); m = 0; for (i = 0; i < tmpmsa->seqlen; ++i) { for (j = 0; j < msa->seqnum; ++j) { if (msa->seq[j][i] != '-') break; } if (j != msa->seqnum) { for (k = 0; k < tmpmsa->seqnum; ++k) tmpmsa->seq[k][m] = msa->seq[k][i]; ++m; } } for (k = 0; k < tmpmsa->seqnum; ++k) tmpmsa->seq[k][m] = '\0'; tmpmsa->seqlen = m; MSAcpy(msa, tmpmsa); MSAfree(&tmpmsa); return(msa); } /* remove big gaps, replace with a single gap character */ MSA *MSAmingap(MSA *msa) { int i, j, k, m; MSA *tmpmsa = NULL; tmpmsa = MSAduplicate(msa); m = 0; for (i = 0; i < tmpmsa->seqlen; ++i) { for (j = 0; j < msa->seqnum; ++j) { if (msa->seq[j][i] != '-') break; } if (j != msa->seqnum) { for (k = 0; k < tmpmsa->seqnum; ++k) tmpmsa->seq[k][m] = msa->seq[k][i]; ++m; } } for (k = 0; k < tmpmsa->seqnum; ++k) tmpmsa->seq[k][m] = '\0'; tmpmsa->seqlen = m - 1; MSAcpy(msa, tmpmsa); MSAfree(&tmpmsa); return(msa); } /* Merge an array of alignments into one - */ /* toss duplicate sequences - */ /* all alignments must be of same length to merge */ /* Argument is a pointer to an array of pointers */ /* to alignment structures */ MSA *MSAmerge(MSAA *msas) { int i, j; int total_seqnum = 0; int last_seqlen; int counter; MSA *newmsa = MSAinit(); last_seqlen = msas->array[0]->seqlen; for(i = 0; i < msas->arraynum; ++i) { total_seqnum += msas->array[i]->seqnum; if(msas->array[i]->seqlen != last_seqlen) { fprintf(stderr, "\n ERROR99: alignments are of different length \n"); fprintf(stderr, " ERROR99: alignments cannot be merged \n\n"); exit(EXIT_FAILURE); } last_seqlen = msas->array[i]->seqlen; } MSAalloc(newmsa, total_seqnum, (last_seqlen + 1), SEQ_NAME_LENGTH); for(i = 0, counter = 0; i < msas->arraynum; ++i) { for(j = 0; j < msas->array[i]->seqnum; ++j, ++counter) { mystrncpy(newmsa->name[counter], msas->array[i]->name[j], SEQ_NAME_LENGTH); mystrncpy(newmsa->seq[counter], msas->array[i]->seq[j], (msas->array[i]->seqlen + 1)); } } newmsa->seqlen = strlen(newmsa->seq[0]); newmsa->seqnum = total_seqnum; MSAmingap(newmsa); MSAdeldups(newmsa); return(newmsa); } /* This function finds the sequence in msa1 that has the largest consequetive match to any sequence in msa2. It returns the length of the match. Indexes of the matching sequences are in seq1 and seq2. The starting and ending indexes of the matches are in begin1, end1, begin2, end2. NOTE: end1 and end2 are inclusive. */ int MSAseqeq(MSA *msa1, MSA *msa2, int *seq1, int *begin1, int *end1, /* end is inclusive */ int *seq2, int *begin2, int *end2) { int i, j, k, l, m, n; int /* equivalent, */match_length, best_match_length; i = j = k = l = m = n = 0; /* equivalent = 0; */ *begin1 = *begin2 = -1; *end1 = *end2 = -1; best_match_length = 0; for(i = 0; i < msa1->seqnum; ++i) /* scan all sequences in msa1 */ { for(j = 0; j < msa2->seqnum; ++j) /* scan all sequences in msa2 */ { for(k = 0; k < msa1->seqlen; ++k) /* scan all starting positions in msa1->seq[i] */ { for(l = 0; l < msa2->seqlen; ++l) /* scan all starting positions in msa2->seq[j] */ { m = k; n = l; match_length = 0; /* this will end on either the last character _or_ the null terminator */ while(m < msa1->seqlen && n < msa2->seqlen) { if(msa1->seq[i][m] == msa2->seq[j][n] && (msa1->seq[i][m] != '-')) ++m, ++n, ++match_length; else if(msa1->seq[i][m] == '-' && m != k) ++m; else if(msa2->seq[j][n] == '-' && n != l) ++n; else break; } if(match_length > best_match_length) { best_match_length = match_length; *seq1 = i; *seq2 = j; *begin1 = k; *begin2 = l; while(msa1->seq[i][m] == '-' || msa1->seq[i][m] == '\0') /* don't want the end to be a gap */ --m; *end1 = m; /* inclusive */ while(msa2->seq[j][n] == '-' || msa2->seq[j][n] == '\0') /* don't want the end to be a gap */ --n; *end2 = n; } } /* end of msa2->seq[j] scan loop */ } /* end of msa1->seq[i] scan loop */ } /* end of msa2 scan loop */ } /* end of msa1 scan loop */ return(best_match_length); } void MSAcombine2(MSAA *msaa, int msa1_i, int msa2_i, int seq1_i, int seq2_i, int msao_i) { int i, j, k, m; int maxlen, seqnum, num1, num2, len1, len2; /* max possible length of the new combined alignment */ MSA *msa1 = NULL; MSA *msa2 = NULL; MSA *msao = NULL; char *seq1 = NULL; char *seq2 = NULL; msa1 = msaa->array[msa1_i]; msa2 = msaa->array[msa2_i]; msao = msaa->array[msao_i]; seq1 = msa1->seq[seq1_i]; seq2 = msa2->seq[seq2_i]; num1 = msa1->seqnum; num2 = msa2->seqnum; len1 = msa1->seqlen; len2 = msa2->seqlen; maxlen = len1 + len2; seqnum = num1 + num2; if (msao != NULL) MSAfree(&msao); msao = MSAinit(); MSAalloc(msao, seqnum, maxlen, SEQ_NAME_LENGTH); /* copy the names over */ for (m = 0; m < num1; ++m) strncpy(msao->name[m], msa1->name[m], strlen(msa1->name[m])+1); for (m = 0; m < num2; ++m) strncpy(msao->name[m + num1], msa2->name[m], strlen(msa2->name[m])+1); i = j = k = 0; while((i < len1 || j < len2) && k < maxlen) { if(seq1[i] == seq2[j]) { if (seq1[i] == '-') { for (m = 0; m < num1; ++m) msao->seq[m][k] = msa1->seq[m][i]; for (m = 0; m < num2; ++m) msao->seq[m + num1][k] = '-'; ++k; for (m = 0; m < num1; ++m) msao->seq[m][k] = '-'; for (m = 0; m < num2; ++m) msao->seq[m + num1][k] = msa2->seq[m][j]; ++k; } else { for (m = 0; m < num1; ++m) msao->seq[m][k] = msa1->seq[m][i]; for (m = 0; m < num2; ++m) msao->seq[m + num1][k] = msa2->seq[m][j]; ++k; } ++i; ++j; } else if (seq1[i] != seq2[j]) { if (seq1[i] == '-') { for (m = 0; m < num1; ++m) msao->seq[m][k] = msa1->seq[m][i]; for (m = 0; m < num2; ++m) msao->seq[m + num1][k] = '-'; ++i; } else if (seq2[j] == '-') { for (m = 0; m < num1; ++m) msao->seq[m][k] = '-'; for (m = 0; m < num2; ++m) msao->seq[m + num1][k] = msa2->seq[m][j]; ++j; } ++k; } } msao->seqlen = k; for (m = 0; m < seqnum; ++m) msao->seq[m][k] = '\0'; msao->flag[num1 + seq2_i] = 1; } /* ********************************************************************** */ /* reading alignment files */ /* ********************************************************************** */ /* NB -- I use the underbar '_' as a special character in the */ /* MarkovPolo mod_perl handler as a sub for weird tainted metacharacters */ /* Function: GCGchecksum() * Date: DLT, Wed Sep 8 10:16 2003 [Boulder] * * Purpose: Calculate a GCG checksum for an MSA (or sequence). * Method from sqio.c by Sean Eddy in hmmer * source. * Originally provided by Steve Smith of Genetics * Computer Group. * * Returns: GCG checksum. */ int GCGchecksum(MSA *msa, int seq) { int checksum; int i; checksum = 0; for (i = 0; i < msa->seqlen; ++i) checksum += ((i % 57 + 1) * (int) toupper(msa->seq[seq][i])); msa->checksum[seq] = checksum % 10000; return (msa->checksum[seq]); } int GCGmultichecksum(MSA *msa) { int checksum; int i; checksum = 0; for (i = 0; i < msa->seqnum; ++i) { if (msa->flag[i] == 0) { if (msa->checksum[i] != 0) { checksum += msa->checksum[i]; } else { checksum += GCGchecksum(msa, i); } } } msa->msachecksum = checksum % 10000; return (msa->msachecksum); } void reada2m(char *msafile_name, MSA *msa) { int i, j; int ch; FILE *msafile = NULL; msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR69: cannot open file \"%s\" \n", msafile_name); exit(EXIT_FAILURE); } /* get the number of sequences in the a2m file */ msa->allocnum = 0; do { ch = getc(msafile); if (ch == '>') ++msa->allocnum; } while (ch != EOF); /* get the length of the alignment (per sequence) */ rewind(msafile); msa->alloclen = 0; do { ch = getc(msafile); } while (ch != '\n' && ch != EOF); while (1) { ch = getc(msafile); if (ch == '>' || ch == EOF) break; if (!isspace(ch)) ++(msa->alloclen); } /* now allocate space for the sequences */ MSAalloc(msa, msa->allocnum, msa->alloclen, 8192); /* max name size is 8192 characters */ msa->seqlen = msa->alloclen; msa->seqnum = msa->allocnum; rewind(msafile); ch = getc(msafile); /* should be the first ">" - so skip it */ for (i = 0; i < msa->seqnum; ++i) { /* read the name, id, etc. first */ for (j = 0; j < 8192; ++j) { ch = getc(msafile); if (ch == '\n' || ch == EOF) break; msa->name[i][j] = ch; } msa->name[i][j] = '\0'; if (strlen(msa->name[i]) < 1) { fprintf(stderr, "\n ERROR7: sequence %d in a2m file has no name. \n\n", i+1); exit(EXIT_FAILURE); } for (j=0; j < msa->seqlen; ++j) { ch = getc(msafile); while (isspace(ch)) ch = getc(msafile); //msa->seq[i][j] = toupper(ch); msa->seq[i][j] = ch; } msa->seq[i][j] = '\0'; /* for good measure */ ch = skipspace(msafile); /* at this point last character should be the first ">" of the next sequence */ } fclose(msafile); } void reada2m2(char *msafile_name, MSA *msa) { int i, j, k, filesize; FILE *msafile = NULL; char *filestr = NULL; msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR69: cannot open file \"%s\" \n", msafile_name); exit(EXIT_FAILURE); } filestr = slurpfile(msafile); fclose(msafile); filesize = strlen(filestr); /* get the number of sequences in the a2m file */ msa->allocnum = 0; for (i = 0; i < filesize; ++i) { if (filestr[i] == '>') ++msa->allocnum; } /* get the length of the alignment (per sequence) */ msa->alloclen = 0; i=0; while (filestr[i] != '\n' && i < filesize) ++i; while (i < filesize) { if (filestr[i] == '>' || i >= filesize) break; if (!isspace(filestr[i])) ++(msa->alloclen); ++i; } /* now allocate space for the sequences */ MSAalloc(msa, msa->allocnum, msa->alloclen, 8192); /* max name size is 8192 characters */ msa->seqlen = msa->alloclen; msa->seqnum = msa->allocnum; k = 1; /* skip first '>' */ for (i = 0; i < msa->seqnum; ++i) { if (k >= filesize) break; /* read the name, id, etc. first */ for (j = 0; j < 8192; ++j) { if (filestr[k] == '\n' || k >= filesize) break; msa->name[i][j] = filestr[k]; ++k; } msa->name[i][j] = '\0'; if (strlen(msa->name[i]) < 1) { fprintf(stderr, "\n ERROR7: sequence %d in a2m file has no name. \n\n", i+1); exit(EXIT_FAILURE); } for (j=0; j < msa->seqlen; ++j) { while (isspace(filestr[k]) && k < filesize) ++k; msa->seq[i][j] = toupper(filestr[k]); if (k >= filesize) break; ++k; } msa->seq[i][j] = '\0'; /* for good measure */ while (isspace(filestr[k]) && k < filesize) ++k; ++k; /* at this point last character should be just past the first ">" of the next sequence */ } free(filestr); } /* readaln() - Read clustalw 1.83 format alignment files */ void readaln(char *msafile_name, MSA *msa) { int i, j; int whitespace; int name_len, block_count, block_seq_len, alignment_len, line_len; int ch; char *line = NULL; char *buff = NULL; char name[64], newname[64]; /* clustalw 1.83 format allows 30 character names maximum */ long seq_start; FILE *msafile = NULL; line = (char *) malloc(512 * sizeof(char)); msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR15: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } rewind(msafile); strncpy(msa->filename, msafile_name, strlen(msafile_name)); /* get the number of sequences in the aln file */ /* first skip "CLUSTAL" header line */ fgets(line, 512, msafile); skipspace(msafile); seq_start = ftell(msafile) - 1; /* mark the beginning of seq1 name */ /* next count number of sequences in first block in file */ fseek(msafile, seq_start, SEEK_SET); /* move to beginning of name0, block0 */ if (fgets(line, 512, msafile) == NULL) { fprintf(stderr, "\n ERROR010: CLUSTAL file \"%s\" appears to have no data \n\n", msafile_name); exit(EXIT_FAILURE); } /* get the name of sequence #0 */ if (sscanf(line, "%30s", name) == EOF) { fprintf(stderr, "\n ERROR011: CLUSTAL file \"%s\" appears to have no data \n\n", msafile_name); exit(EXIT_FAILURE); } msa->allocnum = 1; while(!feof(msafile)) { if (fgets(line, 512, msafile) == NULL) break; if (isspace(line[0]) || sscanf(line, "%30s", newname) == EOF) break; else { if (strncmp(name, newname, 64) == 0) break; else ++msa->allocnum; } } //printf("\nmsa->allocnum = %d", msa->allocnum); fflush(NULL); /* get the (maximum) length of the alignment (per sequence) */ /* first find the length of one line in a block */ fseek(msafile, seq_start, SEEK_SET); /* move to beginning of name0, block0 */ line_len = 0; /* count sequence length in first block */ whitespace = 0; do { ch = getc(msafile); if (ch == EOF) break; if (isspace(ch)) ++whitespace; /* count spaces in line */ ++line_len; } while (ch != '\n'); //printf("\nline_len = %d", line_len); fflush(NULL); name_len = strlen(name); block_seq_len = line_len - whitespace - name_len; /* seq length per block */ //printf("\nblock_seq_len = %d", block_seq_len); fflush(NULL); /* count remaining blocks */ block_count = 1; while (!feof(msafile)) { fgets(line, line_len + 64, msafile); /* must do at least +2 to get endline character */ if (strncmp(line, name, name_len) == 0) ++block_count; } /* allocate space for the sequences */ alignment_len = block_count * block_seq_len; /* includes any whitespace at end of last block, so we over-allocate */ MSAalloc(msa, msa->allocnum, alignment_len, 32); /* allocate space for a line from the alignment (if alignment is not interleaved, this could be very large) */ free(line); line = (char *) malloc((line_len + 3) * sizeof(char)); buff = (char *) malloc((block_seq_len + 3) * sizeof(char)); if (line == NULL || buff == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR74: could not allocate memory for line or buff in function readaln(). \n\n"); exit(EXIT_FAILURE); } /* now read sequences from file into MSA object */ fseek(msafile, seq_start, SEEK_SET); /* back to beginning of first block */ for(i=0; i < block_count; ++i) { for(j=0; j < msa->allocnum; ++j) { fgets(line, line_len + 64, msafile); /* read line */ sscanf(line, "%s%s%*d", msa->name[j], buff); /* read seq into buff */ strtoupper(buff); strcat(msa->seq[j], buff); } /* The underbar '_' is my own metacharacter, not clustal's -- I use it in the MarkovPolo mod_perl module as a sub for weird tainted metacharacters */ do { ch = getc(msafile); } while(isspace(ch) || ch == '!' || ch == '.' || ch == ':' || ch == '*'); ungetc(ch, msafile); } msa->seqlen = strlen(msa->seq[0]); msa->seqnum = msa->allocnum; // MSAprint(msa); // exit(1); fclose(msafile); free(line); free(buff); } /* readnex() - This monster parses NEXUS files! Woohoo!! It seems to work, and somewhat generally. It currently cannot handle nested comments. */ void readnex(char *msafile_name, MSA *msa) { int i, j, k, l; int filesize; int ntax, nchar; int block; char ch; char gap; char *filestr; char *begin_data, *end_data, *dimensions, *format, *matrix; char **endptr = NULL; char tmp_name[128]; FILE *msafile = NULL; begin_data = end_data = dimensions = format = matrix = NULL; /* get the size of the NEXUS file and allocate space to slurp it in */ msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR15: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } rewind(msafile); filesize = getfilesize(msafile); filestr = (char *) malloc((filesize + 10) * sizeof(char)); if (filestr == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR74: could not allocate memory in for filestr in function readnex(). \n\n"); exit(EXIT_FAILURE); } /* slurp it in to 'filestr', sans comments */ rewind(msafile); i = j = 0; while(j < filesize) { ch = getc(msafile); ++j; if (ch == (char) EOF) break; if(ch == '[') /* 91 = '[' */ { while(ch != ']') /* this bonks on nested comments */ { ch = getc(msafile);/* 93 = ']' */ ++j; } ch = getc(msafile); ++j; } filestr[i] = ch; /*fputc(ch, stderr);*/ ++i; } if (i == 0) { fprintf(stderr, "\n ERROR332: NEXUS file does not contain data \n\n"); exit(EXIT_FAILURE); } strtolower(filestr); /* find the beginning and end of the DATA block (or the preferred CHARACTERS */ /* block according to the docs) */ begin_data = strstr(filestr, "begin data"); if(begin_data == NULL) { begin_data = strstr(filestr, "characters"); if(begin_data != NULL) begin_data = strchr(begin_data, ';') + 1; if(begin_data == NULL) { fprintf(stderr, "\n ERROR333: NEXUS file does not contain a valid data or characters block: "); fprintf(stderr, "\n no 'begin data;' or 'begin characters;' \n\n"); exit(EXIT_FAILURE); } } format = strstr(begin_data, "format") + strlen("format"); if(format == (char *) strlen("format")) { fprintf(stderr, "\n ERROR334: NEXUS file does not contain a valid 'format' declaration \n\n"); exit(EXIT_FAILURE); } dimensions = strstr(begin_data, "dimensions") + strlen("dimensions"); if(dimensions == (char *) strlen("dimensions")) { fprintf(stderr, "\n ERROR335: NEXUS file does not contain a valid 'dimensions' declaration \n\n"); exit(EXIT_FAILURE); } end_data = strstr(dimensions, "end;"); if(end_data == NULL) { fprintf(stderr, "\n ERROR336: NEXUS file does not contain a valid data block: no 'end;' \n\n"); exit(EXIT_FAILURE); } /* get gap character if it exists */ gap = getvalc(format, "gap", '=', endptr); /* Read NTAX and NCHAR dimensions data */ ntax = getvali(dimensions, "ntax", '=', endptr); if(endptr == &dimensions) { fprintf(stderr, "\n ERROR55: NEXUS file does not contain NTAX dimensions \n\n"); exit(EXIT_FAILURE); } nchar = getvali(dimensions, "nchar", '=', endptr); if(endptr == &dimensions) { fprintf(stderr, "\n ERROR57: NEXUS file does not contain NCHAR dimensions \n\n"); exit(EXIT_FAILURE); } /* now allocate space for the sequences */ msa->allocnum = ntax; msa->alloclen = nchar; MSAalloc(msa, msa->allocnum, msa->alloclen, 128); /* find the MATRIX declaration (beginning of sequence blocks) */ matrix = strstr(dimensions, "matrix") + strlen("matrix"); if(matrix == (char *) strlen("matrix")) { fprintf(stderr, "\n ERROR337: NEXUS file has no \"matrix\" data \n\n"); exit(EXIT_FAILURE); } /* HERE'S THE REAL DEAL! -- slurp in the matrix data */ /* read in multiple blocks of data, if they exist -- check if the taxa names held in msa->name are the same as from first block */ i = 0; /* matrix index (raw data string we are reading) */ j = 0; /* present taxa index */ k = 0; /* msa->name string index */ l = 0; /* msa->seq string position */ block = 0; /* current block index */ while((int)strlen(msa->seq[ntax-1]) < nchar) /* loop over all blocks, resetting j each time (j = taxa index) */ { j = 0; while(j < ntax) /* loop over all taxa in a block */ { l = strlen(msa->seq[j]); /* current l is the length of the sequence so far */ /* skip over any initial space */ while(isspace(matrix[i])) ++i; /* if this is the first pass, read the name into the MSA - if this is a subsequent pass (other interleaved blocks), check to see if the names match as they should */ if(block == 0) { k = 0; /* read in the name of taxa j */ while(!isspace(matrix[i])) { if(matrix[i] == ';') goto Hell; msa->name[j][k] = matrix[i]; ++i; ++k; } msa->name[j][k] = '\0'; } else { /* check the name of taxa j */ k = 0; while(!isspace(matrix[i])) { if(matrix[i] == ';') goto Hell; tmp_name[k] = matrix[i]; ++i; ++k; } tmp_name[k] = '\0'; if(strcmp(tmp_name, msa->name[j])) { fprintf(stderr, "\n ERROR336: NEXUS file has a taxon name problem: \n"); fprintf(stderr, "\n '%s' from first block vs. '%s' from block %d \n\n", msa->name[j], tmp_name, block); exit(EXIT_FAILURE); } } /* skip over space between name and characters */ while(isspace(matrix[i])) ++i; /* read in the character data up until the newline */ while((matrix[i] != '\r') && (matrix[i] != '\n') && (matrix[i] != '\f') && (l < nchar)) { if(matrix[i] == ';') goto Hell; else if(isspace(matrix[i])) /* if space in the sequence, skip over it */ { ++i; continue; } else if(matrix[i] == gap || /* replace NEXUS specified gap characters with a dash '-' */ matrix[i] == '_') /* The underbar '_' is my own metacharacter, not clustals' -- I use it in the */ msa->seq[j][l] = '-'; /* MarkovPolo mod_perl module as a sub for weird tainted metacharacters */ else msa->seq[j][l] = matrix[i]; ++i; ++l; } msa->seq[j][l] = '\0'; /* null terminate msa->seq so we can get its length with strlen */ ++j; /* increment taxa index */ } ++block; } msa->seqnum = msa->allocnum; msa->seqlen = msa->alloclen; fclose(msafile); free(filestr); /* I've always wanted to do this */ Hell: { fprintf(stderr, "\n ERROR666: NEXUS file has an unexpected terminating ';' "); fprintf(stderr, "\n (perhaps incorrect NTAX or NCHAR?) \n"); exit(EXIT_FAILURE); } } void readnexd(char *msafile_name, MSA *msa) { int i, j; int filesize; int ntax; int diagonal = 1, format_diag = 0; char ch; char *filestr; char *begin_dist, /* *end_dist, */ *format, *triangle, *matrix; char **endptr = NULL; FILE *msafile = NULL; begin_dist = /* end_dist = */ format = triangle = matrix = NULL; /* get the size of the NEXUS file and allocate space to slurp it in */ msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR15: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } filesize = getfilesize(msafile); filestr = (char *) calloc((filesize + 10), sizeof(char)); if (filestr == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR74: could not allocate memory in for filestr in function readnex(). \n\n"); exit(EXIT_FAILURE); } /* slurp it in to 'filestr', sans comments */ rewind(msafile); i = j = 0; while(j < filesize) { ch = getc(msafile); ++j; if (ch == (char) EOF) break; if(ch == '[') /* 91 = '[' */ { while(ch != ']') /* this bonks on nested comments */ { ch = getc(msafile);/* 93 = ']' */ ++j; } ch = getc(msafile); ++j; } filestr[i] = ch; /*fputc(ch, stderr);*/ ++i; } if (i == 0) { fprintf(stderr, "\n ERROR332: NEXUS file does not contain data \n\n"); exit(EXIT_FAILURE); } strtoupper(filestr); /* Read NTAX */ ntax = getvali(filestr, "ntax", '=', endptr); if(endptr == &filestr) { fprintf(stderr, "\n ERROR55: NEXUS file does not contain NTAX dimensions \n\n"); exit(EXIT_FAILURE); } /* find the beginning and end of the DATA block (or the preferred CHARACTERS */ /* block according to the docs) */ begin_dist = strstr(filestr, "begin distances"); if(begin_dist == NULL) { fprintf(stderr, "\n ERROR333: NEXUS file does not contain a valid distances block: "); fprintf(stderr, "\n no 'begin distances;'' \n\n"); exit(EXIT_FAILURE); } format = strstr(begin_dist, "format") + strlen("format"); if(begin_dist == (char *) strlen("format")) { fprintf(stderr, "\n ERROR334: NEXUS file does not contain a valid 'format' declaration \n\n"); exit(EXIT_FAILURE); } triangle = strstr(format, "triangle"); if(triangle == NULL) { fprintf(stderr, "\n ERROR336: NEXUS file does not specify format of distance matrix: no 'triangle' declaration \n\n"); exit(EXIT_FAILURE); } if (strstr(format, "nodiagonal")) diagonal = 0; else diagonal = 1; /* now allocate space for the data */ msa->allocnum = ntax; msa->alloclen = 0; msa->distance = 1; MSAalloc(msa, msa->allocnum, msa->alloclen, 128); DISTalloc(msa); /* find the MATRIX declaration (beginning of distance blocks) */ matrix = strstr(begin_dist, "matrix") + strlen("matrix"); if(matrix == (char *) strlen("matrix")) { fprintf(stderr, "\n ERROR337: NEXUS file has no \"matrix\" data \n\n"); exit(EXIT_FAILURE); } /* HERE'S THE REAL DEAL! -- slurp in the matrix data */ triangle = getvals(triangle, "triangle", '=', endptr); if (strncmp(triangle, "both", 4) == 0) format_diag = 1; /* full */ else if (strncmp(triangle, "upper", 5) == 0 && diagonal == 1) format_diag = 2; /* upper diagonal */ else if (strncmp(triangle, "upper", 5) == 0 && diagonal == 0) format_diag = 3; /* upper */ else if (strncmp(triangle, "lower", 5) == 0 && diagonal == 1) format_diag = 4; /* lower diagonal */ else if (strncmp(triangle, "lower", 5) == 0 && diagonal == 0) format_diag = 5; /* lower */ nexus_dist(msa, filestr, filesize, format_diag); msa->seqnum = msa->allocnum; msa->seqlen = msa->alloclen; fclose(msafile); free(filestr); free(triangle); } void nexus_dist(MSA *msa, char *filestr, int filesize, int format) { int i, j, k; k = 0; /* move through the first line with the digit */ while(isspace(filestr[k]) && k < filesize) ++k; for (i = 0; i < msa->seqnum; ++i) { /* read the name, id, etc. first */ for (j = 0; j < 10 && k < filesize; ++j, ++k) msa->name[i][j] = filestr[k]; j = 0; while (!isspace(filestr[k]) && isprint(filestr[k]) && k < filesize) { msa->name[i][j] = filestr[k]; ++k; if (j == 15) { while(!isspace(filestr[k]) && isprint(filestr[k]) && k < filesize) ++k; break; } ++j; } msa->name[i][j+1] = '\0'; if (strlen(msa->name[i]) < 1) { fprintf(stderr, "\n ERROR7: sequence %d in a2m file has no name. \n\n", i+1); exit(EXIT_FAILURE); } switch(format) { case 1: /* full */ for (j = 0; j < msa->seqnum && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } break; case 2: /* lower */ for (j = i+1; j < msa->seqnum && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } msa->dist[i][i] = 0.0; break; case 3: /* lower diagonal */ for (j = i; j < msa->seqnum && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } break; case 4: /* upper */ for (j = 0; j < i && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } msa->dist[i][i] = 0.0; break; case 5: /* upper diagonal */ for (j = 0; j <= i && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } break; } while(isspace(filestr[k]) && k < filesize) ++k; } } /* ********************************************************************** */ /* NEXUS-style Key:Value reading functions */ /* ********************************************************************** */ /* These four functions get key:value pairs of the form 'key=value' or 'key = value', etc. from a string -- whitespace between key and value is ignored. These are used in 'readnex()' for NEXUS format stuff. Note the return types. The 'endptr' argument can be NULL, but if the value is not found endptr = &string, so you can check. getvalc() only returns isgraph() characters (no whitespace or control characters) */ int getvali(char *string, char *key, char delimiter, char **endptr) { char *key_p = NULL; int val = 0; long int i, j; char *key_len = NULL; key_p = strstr(string, key) + strlen(key); key_len = (char *) strlen(string) - key_p + string; i = j = 0; while((isspace(key_p[i]) || (key_p[i] == delimiter)) && i < (long int)key_len) ++i; val = (int) strtol(&key_p[i], endptr, 10); if(*endptr == &key_p[i]) endptr = &string; return (val); } double getvald(char *string, char *key, char delimiter, char **endptr) { char *key_p = NULL; double val = 0.0f; long int i, j; char *key_len = NULL; i = j = 0; key_p = strstr(string, key) + strlen(key); key_len = (char *)strlen(string) - key_p + string; while((isspace(key_p[i]) || (key_p[i] == delimiter)) && i < (long int) key_len) ++i; val = strtod(&key_p[i], endptr); if(*endptr == &key_p[i]) endptr = &string; return (val); } /* if you're good you'll free the returned string */ char *getvals(char *string, char *key, char delimiter, char **endptr) { char *key_p = NULL; char *val = NULL; long int i, j; char *key_len = NULL; i = j = 0; val = malloc(strlen(string) * sizeof(char)); key_p = strstr(string, key) + strlen(key); key_len = (char *) strlen(string) - key_p + string; while((isspace(key_p[i]) || (key_p[i] == delimiter)) && i < (long int) key_len) ++i; while(!isspace(key_p[i])) { val[j] = key_p[i]; ++i; ++j; } val[j] = '\0'; if(strlen(val) == 0) { endptr = &string; return(string); } else return(val); } char getvalc(char *string, char *key, char delimiter, char **endptr) { char *key_p = NULL; long int i, j; char *key_len = NULL; i = j = 0; key_p = strstr(string, key) + strlen(key); key_len = (char *)strlen(string) - key_p + string; while((isspace(key_p[i]) || (key_p[i] == delimiter)) && i < (long int) key_len) ++i; if(isgraph(key_p[i])) { return(key_p[i]); } else { endptr = &string; return('\0'); } } void readphylip(char *msafile_name, MSA *msa) { int i, j, k, start, seqpos, scannum; int bufflen = 4096; char name[1024]; char *line = NULL; char *buff = NULL; FILE *msafile = NULL; line = (char *) malloc(bufflen * sizeof(char)); buff = (char *) malloc(bufflen * sizeof(char)); if (line == NULL || buff == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR74: could not allocate memory in function readphylip(). \n\n"); exit(EXIT_FAILURE); } msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR15: file \"%s\" not found. \n\n", msafile_name); exit(EXIT_FAILURE); } /* get the number of sequences in the phylip file */ fgets(line, bufflen, msafile); sscanf(line, "%d %d", &msa->seqnum, &msa->seqlen); printf("\nseqnum:%d seqlen:%d", msa->seqnum, msa->seqlen); msa->allocnum = msa->seqnum; if (msa->allocnum == 0) { fprintf(stderr, "\n ERROR: Phylip file \"%s\" appears to have no data \n\n", msafile_name); exit(EXIT_FAILURE); } /* now allocate space for the sequences */ MSAalloc(msa, msa->allocnum, msa->seqlen, 128); seqpos = k = 0; for(j = 0; j < msa->allocnum; ++j) { fgets(line, bufflen, msafile); /* read line */ sscanf(line, "%s", msa->name[j]); /* read name */ //printf("\n%s", msa->name[j]); k = 0; for (i = strlen(msa->name[j]); i < strlen(line); ++i) { if (isalpha(line[i]) || line[i] == '-' || line[i] == '?' || line[i] == '.') { msa->seq[j][k] = line[i]; ++k; } } } /* now read sequences from file into MSA object */ while(!feof(msafile)) { seqpos = k; //printf("\nseqlen:%d seqpos:%d", msa->seqlen, seqpos); if (seqpos >= msa->seqlen) break; //printf("\nseqpos:%d", seqpos); for(j = 0; j < msa->allocnum; ++j) { fgets(line, bufflen, msafile); /* read line */ scannum = sscanf(line, "%s", &name[0]); /* read name? */ if (scannum <= 0) { --j; continue; } if (strcmp(name, msa->name[j]) == 0) start = strlen(msa->name[j]); else start = 0; //printf("\n%d %s", seqpos, &line[start]); k = seqpos; for (i = start; i < strlen(line); ++i) { if (isalpha(line[i]) || line[i] == '-' || line[i] == '?' || line[i] == '.') { msa->seq[j][k] = line[i]; ++k; } } } } msa->seqlen = strlen(msa->seq[0]); msa->seqnum = msa->allocnum; fclose(msafile); free(line); free(buff); } void readphylipd(char *msafile_name, MSA *msa) { int filesize, format; FILE *msafile = NULL; char *line = NULL; char *filestr = NULL; line = (char *) calloc(2048, sizeof(char)); msafile = fopen(msafile_name, "r"); if (msafile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR69: cannot open file \"%s\" \n", msafile_name); exit(EXIT_FAILURE); } /* get the number of taxa in the phylip dist file */ rewind(msafile); fgets(line, 255, msafile); sscanf(line, "%d", &msa->seqnum); msa->allocnum = msa->seqnum; msa->alloclen = 0; msa->distance = 1; filestr = slurpfile(msafile); filesize = strlen(filestr); /*printfile(msafile, stdout);*/ /* now allocate space for the taxa names and the dist matrix */ MSAalloc(msa, msa->seqnum, msa->alloclen, 8192); /* max name size is 8192 characters */ msa->seqlen = msa->alloclen; DISTalloc(msa); /* figure out if the matrix is upper, lower, both, and/or diagonal */ format = phylip_dist_format(msa, filestr, filesize); printf("\n*** format = %d\n", format); fflush(NULL); if (format == 0) { fprintf(stderr, "\n ERROR72: phylip distance file \"%s\" is in unknown format \n", msafile_name); exit(EXIT_FAILURE); } phylip_dist(msa, filestr, filesize, format); free(filestr); free(line); } /* determines the format of a PHYLIP distance file, upper, lower, diagonal, and/or full */ int phylip_dist_format(MSA *msa, char *filestr, int filesize) { int i, distances1, distances2; i = 0; /* move through the first line with the digit */ while((isspace(filestr[i]) || isdigit(filestr[i])) && i < filesize) ++i; /* move through the first taxon name */ while(!isspace(filestr[i]) && i < filesize) ++i; /* move through the spaces after the taxon name */ while(isspace(filestr[i]) && i < filesize) ++i; /* count the number of distance entries for the first taxon */ distances1 = 0; while(distances1 < msa->seqnum) { if(isalpha(filestr[i]) && filestr[i] != 'e') break; while((isdigit(filestr[i]) || filestr[i] == '-' || filestr[i] == '.' || filestr[i] == 'e') && i < filesize) ++i; while(isspace(filestr[i]) && i < filesize) ++i; ++distances1; } /* move through the second taxon name */ while(!isspace(filestr[i]) && i < filesize) ++i; /* move through the spaces after the second taxon name */ while(isspace(filestr[i]) && i < filesize) ++i; distances2 = 0; while(distances2 < msa->seqnum) { if(isalpha(filestr[i]) && filestr[i] != 'e') break; while((isdigit(filestr[i]) || filestr[i] == '-' || filestr[i] == '.' || filestr[i] == 'e') && i < filesize) ++i; while(isspace(filestr[i]) && i < filesize) ++i; ++distances2; } if (distances1 == distances2 && distances1 == msa->seqnum) /* full */ return (1); else if (distances1 == msa->seqnum -1 && distances2 == msa->seqnum - 2) /* upper diagonal */ return (2); else if (distances1 == msa->seqnum && distances2 == msa->seqnum - 1) /* upper */ return (3); else if (distances1 == 0 && distances2 == 1) /* lower diagonal */ return (4); else if (distances1 == 1 && distances2 == 2) /* lower */ return (5); else return (0); } /* reads a phylip full format distance file from a filestring */ void phylip_dist(MSA *msa, char *filestr, int filesize, int format) { int i, j, k, m; k = 0; /* move through the first line with the digit */ while((filestr[k] != '\n') && k < filesize) { //printf("\n%d %c", k, filestr[k]); ++k; } ++k; //printf("\nlast %d %c bbb", k, filestr[k]); //printf("\n\n"); //fflush(NULL); for (i = 0; i < msa->seqnum; ++i) { //printf("\nHERE\n"); /* read the name, id, etc. first */ for (j = 0; j < 10 && k < filesize; ++j, ++k) msa->name[i][j] = filestr[k]; j=9; /* get rid of trailing spaces */ while(j >= 0 && isspace(msa->name[i][j])) --j; msa->name[i][j+1] = '\0'; for(m = 0; m < j; ++m) /* replace internal spaces and dashes with a '_' */ if(isspace(msa->name[i][m]) || msa->name[i][m] == '-') msa->name[i][m] = '_'; if (strlen(msa->name[i]) < 1) { fprintf(stderr, "\n ERROR7: sequence %d in a2m file has no name. \n\n", i+1); exit(EXIT_FAILURE); } switch(format) { case 1: /* full */ for (j = 0; j < msa->seqnum && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } break; case 2: /* lower */ for (j = i+1; j < msa->seqnum && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } msa->dist[i][i] = 0.0; break; case 3: /* lower diagonal */ for (j = i; j < msa->seqnum && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } break; case 4: /* upper */ for (j = 0; j < i && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } msa->dist[i][i] = 0.0; break; case 5: /* upper diagonal */ for (j = 0; j <= i && k < filesize; ++j) { while(isspace(filestr[k]) && k < filesize) ++k; /*sscanf(&filestr[k], "%lf", &msa->dist[i][j]);*/ msa->dist[i][j] = msa->dist[j][i] = (double) strtod(&filestr[k], NULL); while(!isspace(filestr[k]) && k < filesize) ++k; } break; } while(isspace(filestr[k]) && k < filesize) ++k; } /* printf("\n\n"); */ /* for (i = 0; i < msa->seqnum; ++i) */ /* { */ /* printf("\n%d %s", i, msa->name[i]); */ /* } */ /* fflush(NULL); */ } void readmsf(char *msafile_name, MSA *msa) { } /* ********************************************************************** */ /* writing alignment files */ /* ********************************************************************** */ void writea2m_seq(MSA *msa, int seqID, char *outfile_root) { int i; for (i=0; i < msa->seqnum; ++i) msa->flag[i] = 1; msa->flag[seqID] = 0; writea2m(msa, 0, msa->seqlen, outfile_root); for (i=0; i < msa->seqnum; ++i) msa->flag[i] = 0; } void writealn_seq(MSA *msa, int seqID, char *outfile_root) { int i; for (i=0; i < msa->seqnum; ++i) msa->flag[i] = 1; msa->flag[seqID] = 0; writealn(msa, 0, msa->seqlen, outfile_root); for (i=0; i < msa->seqnum; ++i) msa->flag[i] = 0; } void writenex_seq(MSA *msa, int seqID, char *outfile_root) { int i; for (i=0; i < msa->seqnum; ++i) msa->flag[i] = 1; msa->flag[seqID] = 0; writenex(msa, 0, msa->seqlen, outfile_root); for (i=0; i < msa->seqnum; ++i) msa->flag[i] = 0; } void writea2m(MSA *msa, int begin, int window, char *outfile_root) { FILE *outfile = NULL; char outfile_name[256]; int linelen; /* linelen is current line length in an interleaved block */ int i, j, k; mystrncpy(outfile_name, outfile_root, FILENAME_MAX); strcat(outfile_name, ".a2m"); outfile = fopen(outfile_name, "w"); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR19: file \"%s\" not found. \n\n", outfile_name); exit(EXIT_FAILURE); } /* see if the current sequence window is empty (matches "-" or "?" or ".") if so, flag it so it won't be printed out to the alignment file */ for (i = 0; i < msa->seqnum; ++i) { msa->flag2[i] = 0; /* gotta make sure to reset it to 0 */ j = begin; while((msa->seq[i][j] == '-' || msa->seq[i][j] == '?' || msa->seq[i][j] == '.') && j < begin + window) ++j; if (j >= begin + window) msa->flag2[i] = 1; } for (k = 0; k < msa->seqnum; ++k) { if ((msa->flag2[k] == 1) || (msa->flag[k] == 1)) continue; fprintf(outfile, ">%s\n", msa->name[k]); linelen = 0; for (j = begin; j < begin + window && j < msa->seqlen; ++j) { fputc(msa->seq[k][j], outfile); ++linelen; if (linelen == MAXLINE) { linelen = 0; fputc('\n', outfile); } } fputc('\n', outfile); } fputc('\n', outfile); fclose(outfile); } void writealn(MSA *msa, int begin, int window, char *outfile_root) { FILE *outfile = NULL; int i, j, k, blocks; char *outfile_name = NULL; outfile_name = (char *) malloc(256 * sizeof(char)); if (outfile_name == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR24: Could not allocate memory for outfile_name in function writealn(). \n\n"); exit(EXIT_FAILURE); } mystrncpy(outfile_name, outfile_root, FILENAME_MAX); strcat(outfile_name, ".aln"); outfile = fopen(outfile_name, "w"); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR25: file \"%s\" not found. \n\n", outfile_name); exit(EXIT_FAILURE); } fprintf(outfile, "CLUSTAL W (1.83) multiple sequence alignment\n\n\n"); if (window > (msa->seqlen - begin)) window = (msa->seqlen - begin); for (i = 0; i < msa->seqnum; ++i) { msa->flag2[i] = 0; j = begin; while((msa->seq[i][j] == '-' || msa->seq[i][j] == '?' || msa->seq[i][j] == '.') && j < begin + window) ++j; //printf("flag2[i]:%d\n", msa->flag2[i] ); if (j >= begin + window) msa->flag2[i] = 1; } blocks = (int) (window / MAXLINE + 1); //printf("blocks:%d\n", blocks); for(i = 0; i < blocks; ++i) { for(j = 0; j < msa->seqnum; ++j) /* for every sequence */ { //printf("flag2[j]:%d flag[j]:%d\n", msa->flag2[j], msa->flag[j] ); if ((msa->flag2[j] == 1) || (msa->flag[j] == 1)) continue; /* fprintf(outfile, "%-30.30s ", msa->name[j]); */ fprintf(outfile, "%-16.16s ", msa->name[j]); for (k = begin + i*MAXLINE; k < begin + window && k < msa->seqlen && k < (begin + i*MAXLINE + MAXLINE); ++k) { fputc(msa->seq[j][k], outfile); } fputc('\n', outfile); } fputc('\n', outfile); } fputc('\n', outfile); fclose(outfile); free(outfile_name); } void writephylip(MSA *msa, int begin, int window, char *outfile_root) { FILE *outfile = NULL; int i, j, k, blocks; char *outfile_name = NULL; outfile_name = (char *) malloc(256 * sizeof(char)); if (outfile_name == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR24: Could not allocate memory for outfile_name in function writealn(). \n\n"); exit(EXIT_FAILURE); } mystrncpy(outfile_name, outfile_root, FILENAME_MAX); strcat(outfile_name, ".phy"); outfile = fopen(outfile_name, "w"); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR25: file \"%s\" not found. \n\n", outfile_name); exit(EXIT_FAILURE); } fprintf(outfile, "%d %d\n", msa->seqnum, msa->seqlen); if (window > (msa->seqlen - begin)) window = (msa->seqlen - begin); for (i = 0; i < msa->seqnum; ++i) { msa->flag2[i] = 0; j = begin; while((msa->seq[i][j] == '-' || msa->seq[i][j] == '?' || msa->seq[i][j] == '.') && j < begin + window) ++j; //printf("flag2[i]:%d\n", msa->flag2[i] ); if (j >= begin + window) msa->flag2[i] = 1; } blocks = (int) (window / MAXLINE + 1); //printf("blocks:%d\n", blocks); for(i = 0; i < blocks; ++i) { for(j = 0; j < msa->seqnum; ++j) /* for every sequence */ { //printf("flag2[j]:%d flag[j]:%d\n", msa->flag2[j], msa->flag[j] ); if ((msa->flag2[j] == 1) || (msa->flag[j] == 1)) continue; /* fprintf(outfile, "%-30.30s ", msa->name[j]); */ if (i == 0) fprintf(outfile, "%-20.20s ", msa->name[j]); for (k = begin + i*MAXLINE; k < begin + window && k < msa->seqlen && k < (begin + i*MAXLINE + MAXLINE); ++k) { fputc(msa->seq[j][k], outfile); } fputc('\n', outfile); } fputc('\n', outfile); } fputc('\n', outfile); fclose(outfile); free(outfile_name); } void writenex(MSA *msa, int begin, int window, char *outfile_root) { FILE *outfile = NULL; int i, j, k, unflagged_seqnum, blocks, dnacount, rescount, protein = 0, morph = 0; char *outfile_name = NULL; char seqtype[16]; outfile_name = (char *) malloc(256 * sizeof(char)); if (outfile_name == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR20: Could not allocate memory for outfile_name in function writenex(). \n\n"); exit(EXIT_FAILURE); } mystrncpy(outfile_name, outfile_root, FILENAME_MAX); strcat(outfile_name, ".nex"); outfile = fopen(outfile_name, "w"); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR21: file \"%s\" not found. \n\n", outfile_name); exit(EXIT_FAILURE); } if (window > (msa->seqlen - begin)) window = (msa->seqlen - begin); /* don't print out an empty window with all gaps */ for (i = 0; i < msa->seqnum; ++i) { msa->flag2[i] = 0; j = begin; while((msa->seq[i][j] == '-' || msa->seq[i][j] == '?' || msa->seq[i][j] == '.') && j < begin + window) ++j; if (j >= begin + window) msa->flag2[i] = 1; } for(i = 0, unflagged_seqnum = 0; i < msa->seqnum; ++i) { if((msa->flag[i] == 0) && msa->flag2[i] == 0) ++unflagged_seqnum; } /* try to figure out if this is DNA or protein or morphology */ dnacount = rescount = 0; for(i = 0; i < msa->seqnum; ++i) { for(j = 0; j < msa->seqlen; ++j) { if(msa->seq[i][j] == 'e' || msa->seq[i][j] == 'f' || msa->seq[i][j] == 'i' || msa->seq[i][j] == 'l' || msa->seq[i][j] == 'p' || msa->seq[i][j] == 'q' || msa->seq[i][j] == 'z') { protein = 1; break; } if(isdigit(msa->seq[i][j])) { morph = 1; break; } if(msa->seq[i][j] == 'a' || msa->seq[i][j] == 'c' || msa->seq[i][j] == 't' || msa->seq[i][j] == 'g') ++dnacount; if (msa->seq[i][j] != '-' && msa->seq[i][j] != '?' && msa->seq[i][j] != '.') ++rescount; } if(protein == 1 || morph == 1) break; } if(protein == 1) strcpy(seqtype, "protein"); else if(morph == 1) strcpy(seqtype, "standard"); else if ((double)dnacount/(double)rescount > 0.8) strcpy(seqtype, "dna"); else strcpy(seqtype, "protein"); fprintf(outfile, "#NEXUS\n\n"); fprintf(outfile, "Begin data;\n"); fprintf(outfile, " Dimensions ntax=%d nchar=%d;\n", unflagged_seqnum, window); fprintf(outfile, " Format datatype=%s interleave=yes gap=-;\n", seqtype); fprintf(outfile, " Matrix"); blocks = (int) (window / MAXLINE + 1); for(i = 0; i < blocks; ++i) { for(j=0; j < msa->seqnum; ++j) /* for every sequence */ { if ((msa->flag[j] == 1) || (msa->flag2[j] == 1)) continue; fprintf(outfile, "\n%16.16s ", msa->name[j]); for (k = begin + i*MAXLINE; k < begin + window && k < msa->seqlen && k < (begin + i*MAXLINE + MAXLINE); ++k) { fputc(msa->seq[j][k], outfile); if ((k - begin + 1) % 10 == 0) /* every 10th character spit out a space */ fputc(' ', outfile); } } fputc('\n', outfile); } fprintf(outfile, " ;\n"); fprintf(outfile, "End;\n\n"); fclose(outfile); free(outfile_name); } void writenexd(MSA *msa, char *outfile_root) { FILE *outfile = NULL; int i, j; char outfile_name[256]; mystrncpy(outfile_name, outfile_root, FILENAME_MAX); strcat(outfile_name, ".nex"); outfile = fopen(outfile_name, "w"); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR21: file \"%s\" not found. \n\n", outfile_name); exit(EXIT_FAILURE); } fprintf(outfile, "#NEXUS\n\n"); fprintf(outfile, "begin taxa;\n"); fprintf(outfile, " dimensions ntax=%d;\n", msa->seqnum); fprintf(outfile, " taxlabels\n"); for (i = 0; i < msa->seqnum; ++i) fprintf(outfile, " %-s\n", msa->name[i]); fprintf(outfile, " ;\nend;\n\n"); fprintf(outfile, "begin distances;\n"); fprintf(outfile, " format\n"); fprintf(outfile, " triangle=lower;\n"); /*fprintf(outfile, " missing=?;\n");*/ fprintf(outfile, " matrix\n"); for (i = 0; i < msa->seqnum; ++i) /* for all taxa (down the row) */ { fprintf(outfile, " %-16.16s", msa->name[i]); for (j = 0; j <= i; ++j) /* for each column from 0 up to the diagonal */ { fprintf(outfile, " %10.5f", msa->dist[i][j]); } fprintf(outfile, "\n"); /* end the row */ } fprintf(outfile, " ;\nend;\n\n"); printf("\n NEXUS file \'%s\' written out. \n", outfile_name); fclose(outfile); } void writepsib(MSA *msa, int begin, int window, char *outfile_root) { FILE *outfile = NULL; int i, j, k, blocks; char *outfile_name = NULL; outfile_name = (char *) malloc(256 * sizeof(char)); if (outfile_name == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR23: Could not allocate memory for outfile_name in function writepsib(). \n\n"); exit(EXIT_FAILURE); } mystrncpy(outfile_name, outfile_root, FILENAME_MAX); strcat(outfile_name, ".psib"); outfile = fopen(outfile_name, "w"); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR25: file \"%s\" not found. \n\n", outfile_name); exit(EXIT_FAILURE); } if (window > (msa->seqlen - begin)) window = (msa->seqlen - begin); for (i = 0; i < msa->seqnum; ++i) { msa->flag[i] = 0; j = begin; while((msa->seq[i][j] == '-' || msa->seq[i][j] == '?' || msa->seq[i][j] == '.') && j < begin + window) ++j; if (j >= begin + window) msa->flag[i] = 1; } blocks = (int) (window / MAXLINE + 1); for(i = 0; i < blocks; ++i) { for(j=0; j < msa->seqnum; ++j) /* for every sequence */ { if (msa->flag[j] == 1) continue; fprintf(outfile, "%-30.30s ", msa->name[j]); for (k = begin + i*MAXLINE; k < begin + window && k < msa->seqlen && k < (begin + i*MAXLINE + MAXLINE); ++k) { fputc(msa->seq[j][k], outfile); } fputc('\n', outfile); } fputc('\n', outfile); } fclose(outfile); free(outfile_name); } #define FSTMAXLINE 70 /* subname[] should be at least 64 in length */ int scan_fasta_name(const char *fstname, char **subname, int nfield) { //const char line[] = "2004/12/03 12:01:59;info1;;info2;info3"; const char *ptr = fstname; char field[64]; int n, items_read, cnt; cnt = 0; while (*ptr != '\0') { ++cnt; items_read = sscanf(ptr, "%63[^|]%n", field, &n); printf("field[%d] = \"%s\"\n", cnt, field); if (cnt == nfield) { printf("** field[%d] = \"%s\"\n", cnt, field); strncpy(*subname, field, 64); return(n); } if (items_read == 1) ptr += n; /* advance the pointer by the number of characters read */ if ( *ptr != '|' ) break; /* didn't find an expected delimiter, done? */ ++ptr; /* skip the delimiter */ //printf("field = \"%s\"\n", field); field[0]='\0'; } strncpy(*subname, "", 64); return(0); } void writefasta_explode(MSA *msa, int nfield) { FILE *outfile; int linelen; /* linelen is current line length in an interleaved block */ unsigned long i, j; char ch; char *outfile_name = malloc(256 * sizeof(char)); for (i = 0; i < (unsigned long) msa->seqnum; ++i) { /* see if the current sequence window is empty (matches "-" or "?" or ".") */ j = 0; while(msa->seq[i][j] == '-' || msa->seq[i][j] == '?' || msa->seq[i][j] == '.') { ++j; } /* if so, don't write this file */ if (j > strlen(msa->seq[i])) return; //sscanf(&msa->name[i][0], "%s", outfile_name); /* "1" to get rid of initial > */ scan_fasta_name(&msa->name[i][0], &outfile_name, nfield); strcat(outfile_name, ".fst"); outfile = fopen(outfile_name, "w"); fprintf(outfile, ">%s\n", msa->name[i]); linelen = 0; for (j = 0; j < strlen(msa->seq[i]); ++j) { ch = msa->seq[i][j]; if (isalpha(ch)) { putc(ch, outfile); ++linelen; if (linelen == FSTMAXLINE) { linelen = 0; putc('\n', outfile); } } } putc('\n', outfile); fclose(outfile); } free(outfile_name); } theseus_src/libmsa/._msa.h000644 000765 000765 00000000247 12153671503 017140 0ustar00theobaltheobal000000 000000 Mac OS X  2uTEXTATTR  com.apple.TextEncodingmacintosh;0theseus_src/libmsa/msa.h000644 000765 000765 00000014736 12153671503 016733 0ustar00theobaltheobal000000 000000 #ifndef MSA_SEEN #define MSA_SEEN /*********************************************************************** * * * msa.c * * * * Copyright (C) 2003 Douglas L. Theobald * * * * msa.c is free software; you can redistribute it and/or modify * * it under the terms of the GNU General Public License as published * * by the Free Software Foundation; either version 2 of the License, * * or (at your option) any later version. * * * * msa.c is distributed in the hope that it will be useful, but * * WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * * General Public License for more details. * * * * You should have received a copy of the GNU General Public License * * along with msa.c in the file 'COPYING'; if not, write to the: * * * * Free Software Foundation, Inc., * * 59 Temple Place, Suite 330, * * Boston, MA 02111-1307 USA * * * * -/_|:|_|_\- * * Douglas Theobald * * Department of Chemistry and Biochemistry * * UCB 215 * * University of Colorado at Boulder * * Boulder, CO 80309-0215 * * * * theobal@colorado.edu * * dtheobald@hotmail.com * * * ***********************************************************************/ #include "DLTutils.h" #define MAXLINE 50 #define SEQ_NAME_LENGTH 8192 typedef struct { char filename[FILENAME_MAX]; /* MSA file name */ int distance; int allocnum; /* number of sequences allocated in the MSA */ int alloclen; /* allocated length of the alignment */ int seqnum; /* number of actual sequences in the MSA */ int seqlen; /* actual length of the alignment */ int *checksum; /* GCG/MSF-style sequence checksums */ int msachecksum; /* MSA checksum */ int *flag; /* external boolean flag */ int *flag2; /* private boolean flag for MSA functions */ char **seq; /* pointer to an array of sequences */ char **name; /* pointer to an array of the sequence names */ double **dist; /* pointer to array of distances */ } MSA; typedef struct { int arraynum; /* number of MSAs allocated in the MSAA */ int *flag; /* external boolean flag */ MSA **array; /* pointer to an array of the sequence names */ } MSAA; /* ////////////////////////////////////////////////////////////////////// */ MSA *getmsa(char *msafile_name); int isnexdist(char *msafile_name); int ismsf(char *msafile_name); MSA *MSAinit(void); void MSAalloc(MSA *msa, int seqnum, int alignment_len, int name_size); MSA *DISTalloc(MSA *msa); void DISTfree(MSA *msa); MSAA *MSAAalloc(int arraynum); void MSAfree(MSA **msa_ptr); void MSAAfree(MSAA **msas_ptr); /* ////////////////////////////////////////////////////////////////////// */ void MSAprint(MSA *); void MSAmultiprint(MSAA *msas); MSA *MSAcpy(MSA *msa1, MSA *msa2); MSA *MSAduplicate(MSA *msa); MSA *MSAduplicate_noflags(MSA *msa); MSA *MSAmult(MSA *msa, int multiply); MSA *MSAduplicate_empty(MSA *msa); int MSAseqeq(MSA *msa1, MSA *msa2, int *seq1, int *begin1, int *end1, int *seq2, int *begin2, int *end2); MSA *MSAdeldups(MSA *msa); MSA *MSAfixnamesphy(MSA *msa); MSA *MSAdelallgaps(MSA *msa, int begcol, int endcol, int logap, int upgap, double frac); MSA *MSAdelgap(MSA *msa); MSA *MSAmingap(MSA *msa); MSA *MSAmerge(MSAA *msas); void MSAcombine2(MSAA *msaa, int msa1_i, int msa2_i, int seq1_i, int seq2_i, int msao_i); /* ////////////////////////////////////////////////////////////////////// */ int GCGchecksum(MSA *msa, int seq); int GCGmultichecksum(MSA *msa); void reada2m(char *msafile_name, MSA *msa); void reada2m2(char *msafile_name, MSA *msa); void readaln(char *msafile_name, MSA *msa); void readnex(char *msafile_name, MSA *msa); void readnexd(char *msafile_name, MSA *msa); void nexus_dist(MSA *msa, char *filestr, int filesize, int format); int getvali(char *string, char *key, char delimiter, char **endptr); char * getvals(char *string, char *key, char delimiter, char **endptr); double getvald(char *string, char *key, char delimiter, char **endptr); char getvalc(char *string, char *key, char delimiter, char **endptr); void readphylip(char *msafile_name, MSA *msa); void readphylipd(char *msafile_name, MSA *msa); int phylip_dist_format(MSA *msa, char *filestr, int filesize); void phylip_dist(MSA *msa, char *filestr, int filesize, int format); void readmsf(char *msafile_name, MSA *msa); /* ////////////////////////////////////////////////////////////////////// */ void writea2m_seq(MSA *msa, int seqID, char *outfile_root); void writealn_seq(MSA *msa, int seqID, char *outfile_root); void writenex_seq(MSA *msa, int seqID, char *outfile_root); void writenexd(MSA *msa, char *outfile_root); void writea2m(MSA *msa, int begin, int window, char *outfile_root); void writealn(MSA *msa, int begin, int window, char *outfile_root); void writephylip(MSA *msa, int begin, int window, char *outfile_root); void writenex(MSA *msa, int begin, int window, char *outfile_root); void writepsib(MSA *msa, int begin, int window, char *outfile_root); void writefasta_explode(MSA *msa, int nfield); #endif theseus_src/libdssplite/dssplite.c000644 000765 000765 00000073706 12153671503 021046 0ustar00theobaltheobal000000 000000 /*********************************************************************** * -/_|:|_|_\- * * * dssplite v.0.8 * * * * Copyright (C) 2003-2009 Douglas L. Theobald * * * * dssplite is free software; you can redistribute it and/or modify * * it under the terms of the GNU General Public License as published * * by the Free Software Foundation; either version 2 of the License, * * or (at your option) any later version. * * * * dssplite is distributed in the hope that it will be useful, but * * WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * * General Public License for more details. * * * * You should have received a copy of the GNU General Public License * * along with dssplite in the file 'COPYING'; if not, write to the: * * * * Free Software Foundation, Inc., * * 59 Temple Place, Suite 330, * * Boston, MA 02111-1307 USA * * * ************************************************************************ * * * Douglas Theobald * * Biochemistry Department * * Brandeis University * * MS 009 * * 415 South St * * Waltham, MA 02454-9110 * * * * dtheobald@brandeis.edu * * dtheobald@gmail.com * * * ***********************************************************************/ #include #include #include #include #include "dssplite.h" #define SQR(a) ((a)*(a)) #define HB_DISTMAX 5.20 #define HB_DISTMAX_SQR 27.04 /* 5.20 squared */ #define MY_PI 3.14159265358979323846264338327950288419716939937511 /* pi */ #define TWOPI 6.2831853072 #define PIHALF 1.5707963268 #define MAXHBONDS 4 #define MAXBRIDGE 4 static void vDiff(Vector x, Vector y, Vector z); static double vDot(Vector x, Vector y); static void vCross(Vector x, Vector y, Vector z); /* static double */ /* vNorm(Vector x); */ /* */ /* static double */ /* vLength(Vector u); */ static double Atan2(double y, double x); static double Cosangle(double **Ad, int An, double **Bd, int Bn, double **Cd, int Cn, double **Dd, int Dn); char *dssplite_interleave(double *coords, char **resName, int *resSeq, char **name, int len) { int i; double *x, *y, *z; char *summary; x = (double *) malloc(len * sizeof(double)); y = (double *) malloc(len * sizeof(double)); z = (double *) malloc(len * sizeof(double)); if (x == NULL || y == NULL || z == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to mallocate room for x, y, z temporary coords in dspplite_interleave() "); exit(EXIT_FAILURE); } for (i = 0; i < len; i+= 3) { x[i] = coords[i+0]; y[i] = coords[i+1]; z[i] = coords[i+2]; } summary = dssplite(x, y, z, resName, resSeq, name, len); free(x); free(y); free(z); return(summary); } char *dssplite_mat(double **coords, char **resName, int *resSeq, char **name, int len) { int i; double *x, *y, *z; char *summary; x = (double *) malloc(len * sizeof(double)); y = (double *) malloc(len * sizeof(double)); z = (double *) malloc(len * sizeof(double)); if (x == NULL || y == NULL || z == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to mallocate room for x, y, z temporary coords in dspplite_interleave() "); exit(EXIT_FAILURE); } for (i = 0; i < len; ++i) { x[i] = coords[i][0]; y[i] = coords[i][1]; z[i] = coords[i][2]; } summary = dssplite(x, y, z, resName, resSeq, name, len); free(x); free(y); free(z); return(summary); } static int GetResidueLen(char **name, int vlen) { int i, len; len = 0; for (i = 0; i < vlen; ++i) if (strstr(name[i], "CA ") != NULL) ++len; return(len); } char *dssplite(double *x, double *y, double *z, char **resName, int *resSeq, char **name, int vlen) /* used to be that len = # of CA atoms, not full x vector length */ { DSSP *dssp = NULL; int Hbonds, len; char *summary; /* Setup DSSP structure */ dssp = DSSPinit(); dssp->x = x; dssp->y = y; dssp->z = z; dssp->resName = resName; dssp->resSeq = resSeq; dssp->name = name; len = GetResidueLen(name, vlen); DSSPalloc(dssp, len); /* do the DSSP algorithm, Doug-style */ GetCONHCA(dssp); Hbonds = FlagHBonds(dssp); FlagBends(dssp); FlagTurns(dssp); Find5Helices(dssp); Find3Helices(dssp); FlagBridges(dssp); FindStrands(dssp); Find4Helices(dssp); /* PrintCONHCA(dssp); */ PrintSummary(dssp); summary = (char *) malloc(len * sizeof(char)); strncpy(summary, dssp->summary, len); DSSPfree(&dssp); return(summary); } /* Finds H-bonds, flags them, records partners, returns total # of H-bonds */ int FlagHBonds(DSSP *dssp) { int i, j, k; int len = dssp->len; int HBnum = 0; for (i = 0; i < len; ++i) { for (j = 0; j < len; ++j) { if (i == j || i == j-1 || i == j+1 || strncmp(dssp->residue[j], "PRO", 3) == 0) continue; if (HbondEnergy(dssp, i, j) == 1) { /* record to whom the H-bond is made, CO -> NH direction only */ for (k = 0; k < MAXHBONDS; ++k) { if (dssp->bondatm[i][k] == j) { break; } else if (dssp->bondatm[i][k] == 0) { dssp->bondatm[i][k] = j; ++(dssp->Hbond[i]); /* set Hbond flags if H-bond is found */ ++HBnum; break; } } } } } return(HBnum); } int TestHBond(DSSP *dssp, int hb1, int hb2) { int i; if (dssp->Hbond[hb1] != 0) { for (i = 0; i < MAXHBONDS && i < dssp->Hbond[hb1]; ++i) { if (dssp->bondatm[hb1][i] == hb2 && dssp->bondatm[hb1][i] != 0) return (1); } } return (0); } void FlagBends(DSSP *dssp) { int i; double kappa, skap, ckap; int len = dssp->len; for (i = 2; i < len-2; ++i) { ckap = Cosangle(dssp->CA, i, dssp->CA, i-2, dssp->CA, i+2, dssp->CA, i); skap = sqrt(1.0 - SQR(ckap)); kappa = Atan2(skap, ckap); /* printf("\n ckap skap bend angle [%3d] = %8.3f %8.3f %8.3f ", i+1, ckap, skap, kappa); */ if (kappa > 1.222) { dssp->bend[i] = 1; dssp->summary[i] = 'S'; } } } void FlagTurns(DSSP *dssp) { int i; int len = dssp->len; for (i = 0; i < len-3; ++i) { if (TestHBond(dssp, i, i+3) == 1) { dssp->turn3[i] = 1; dssp->summary[i+1] = dssp->summary[i+2] ='T'; /* only residues bracketed by the turn get labelled */ } } for (i = 0; i < len-4; ++i) { if (TestHBond(dssp, i, i+4) == 1) { dssp->turn4[i] = 1; dssp->summary[i+1] = dssp->summary[i+2] = dssp->summary[i+3] = 'T'; } } for (i = 0; i < len-5; ++i) { if (TestHBond(dssp, i, i+5) == 1) { dssp->turn5[i] = 1; dssp->summary[i+1] = dssp->summary[i+2] = dssp->summary[i+3] = dssp->summary[i+4] = 'T'; } } } void Find5Helices(DSSP *dssp) { int i, j; int len = dssp->len; for (i = 1; i < len; ++i) { if (dssp->turn5[i-1] && dssp->turn5[i]) { for (j = 0; j < 5; ++j) dssp->summary[i+j] = 'I'; } } } void Find3Helices(DSSP *dssp) { int i, j; int len = dssp->len; for (i = 1; i < len; ++i) { if (dssp->turn3[i-1] && dssp->turn3[i]) { for (j = 0; j < 3; ++j) dssp->summary[i+j] = 'G'; } } } void FlagBridges(DSSP *dssp) { int i, j; int len = dssp->len; for (i = 1; i < len-1; ++i) { for (j = 1; j < len-1; ++j) { if (i == j-1 || i == j || i == j+1/* || dssp->summary[i] == 'T'*//* DLT */) continue; if ( (TestHBond(dssp, i-1, j) && TestHBond(dssp, j, i+1)) || (TestHBond(dssp, j-1, i) && TestHBond(dssp, i, j+1))) { dssp->bridgeP[i][dssp->bridgePn[i]] = j; ++dssp->bridgePn[i]; dssp->summary[i] = 'B'; } if ( (TestHBond(dssp, i, j) && TestHBond(dssp, j, i)) || (TestHBond(dssp, i-1, j+1) && TestHBond(dssp, j-1, i+1))) { dssp->bridgeA[i][dssp->bridgeAn[i]] = j; ++dssp->bridgeAn[i]; dssp->summary[i] = 'B'; } } } } void FindStrands(DSSP *dssp) { int i, j, k, m; int len = dssp->len; char *ss = dssp->summary; for (i = 0; i < len-1; ++i) { /* for parallel bridges */ /* connect adjacent bridges on strand 1*/ if (eqbridgeP(dssp, i, i+1)) { for (j = 0; j < dssp->bridgePn[i]; ++j) /* for each bridge 'j' made by residue 'i' */ { for (k = 0; k < dssp->bridgePn[i+1]; ++k) /* for each bridge 'k' made by residue 'i+1' */ { if (fabs(dssp->bridgeP[i+1][j] - dssp->bridgeP[i][k]) < 6.0) /* connect gaps of 4 or less on strand 2 */ { for (m = dssp->bridgeP[i][k]; m <= dssp->bridgeP[i+1][j]; ++m) ss[m] = 'E'; ss[i] = ss[i+1] = 'E'; } } } } /* connect bridges on strand 1 separated by a single-residue gap */ if (eqbridgeP(dssp, i, i+2)) /* we avoid array overflow here because I've over allocated */ { for (j = 0; j < dssp->bridgePn[i]; ++j) /* for each H-bond 'j' made by bridge residue 'i' */ { for (k = 0; k < dssp->bridgePn[i+2]; ++k) /* for each H-bond 'k' of bridge residue 'i+1' */ { if (fabs(dssp->bridgeP[i+2][j] - dssp->bridgeP[i][k]) < 6.0) /* connect gaps of 4 or less on strand 2 */ { for (m = dssp->bridgeP[i][k]; m <= dssp->bridgeP[i+2][j]; ++m) ss[m] = 'E'; ss[i] = ss[i+1] = ss[i+2] = 'E'; } } } } /* for anti-parallel bridges */ /* connect adjacent bridges on strand 1 */ if (eqbridgeA(dssp, i, i+1)) { for (j = 0; j < dssp->bridgeAn[i]; ++j) /* for each H-bond 'j' made by bridge residue 'i' */ { for (k = 0; k < dssp->bridgeAn[i+1]; ++k) /* for each H-bond 'k' of bridge residue 'i+1' */ { if (fabs(dssp->bridgeA[i][j] - dssp->bridgeA[i+1][k]) < 6.0) /* connect gaps of 4 or less on strand 2 */ { for (m = dssp->bridgeA[i+1][k]; m <= dssp->bridgeA[i][j]; ++m) ss[m] = 'E'; ss[i] = ss[i+1] = 'E'; } } } } /* connect bridges on strand 1 separated by a single-residue gap */ if (eqbridgeA(dssp, i, i+2)) /* we avoid array overflow here because I've over allocated */ { for (j = 0; j < dssp->bridgeAn[i]; ++j) /* for each bridge 'j' made by residue 'i' */ { for (k = 0; k < dssp->bridgeAn[i+2]; ++k) /* for each bridge 'k' made by residue 'i+2' */ { if (fabs(dssp->bridgeA[i][j] - dssp->bridgeA[i+2][k]) < 6.0) /* connect gaps of 4 or less on strand 2 */ { for (m = dssp->bridgeA[i+2][k]; m <= dssp->bridgeA[i][j]; ++m) ss[m] = 'E'; ss[i] = ss[i+1] = ss[i+2] = 'E'; } } } } } } int isbridgeP(DSSP *dssp, int atom) { if (dssp->bridgePn[atom]) return(1); else return(0); } int isbridgeA(DSSP *dssp, int atom) { if (dssp->bridgeAn[atom]) return(1); else return(0); } int eqbridgeP(DSSP *dssp, int atom1, int atom2) { if (dssp->bridgePn[atom1] && dssp->bridgePn[atom2]) return(1); else return(0); } int eqbridgeA(DSSP *dssp, int atom1, int atom2) { if (dssp->bridgeAn[atom1] && dssp->bridgeAn[atom2]) return(1); else return(0); } void Find4Helices(DSSP *dssp) { int i, j; int len = dssp->len; for (i = 1; i < len; ++i) { if (dssp->turn4[i-1] && dssp->turn4[i]) { for (j = 0; j < 4; ++j) dssp->summary[i+j] = 'H'; } } } void FindDisulphides(DSSP *dssp) { int i; int len = dssp->len; for (i = 0; i < len; ++i) { } } /* Selects a new subset of coordinates based on a key string and a string array to test the key against */ static void CoordsKeySelxn(double **newc, int newclen, DSSP *oldc, const char **teststr, const char *key, int keylen) { int i, j; i = j = 0; while(j < newclen) { if (strncmp(teststr[i], key, keylen) == 0) { newc[0][j] = oldc->x[i]; newc[1][j] = oldc->y[i]; newc[2][j] = oldc->z[i]; ++j; } ++i; } } void GetCONHCA(DSSP *dssp) { int len = dssp->len; int i, j; double COdist; CoordsKeySelxn(dssp->C, len, dssp, (const char **) dssp->name, "C ", 3); CoordsKeySelxn(dssp->O, len, dssp, (const char **) dssp->name, "O ", 3); CoordsKeySelxn(dssp->N, len, dssp, (const char **) dssp->name, "N ", 3); CoordsKeySelxn(dssp->CA, len, dssp, (const char **) dssp->name, "CA ", 3); /* Build the NH hydrogen atom coords */ /* This is Kabsch & Sanders' quick method (buried in the DsspCMBI.c source). It assumes trans, planar peptides and it makes the NH bond exactly 1.0 angstroms long (which is correct, BTW). It takes advantage of the fact that the OC (from the residue before) and the NH bond vectors have the same orientation and direction, given the above assumptions. Dividing by the OC distance normalizes the OC vector to 1.0 angstroms, and then we add that to the nitrogen to get the hydrogen coords. */ for (i = 1; i < len; ++i) { COdist = Distance(dssp->O, i-1, dssp->C, i-1); for (j = 0; j < 3; ++j) dssp->H[j][i] = dssp->N[j][i] + (dssp->C[j][i-1] - dssp->O[j][i-1]) / COdist; } } /* returns 1 if H-bond is made, 0 otherwise */ int HbondEnergy(DSSP *dssp, int co, int nh) { double energy; double rON, rCH, rOH, rCN; double cutoff = -0.01793; /* = -0.5 / (0.20 * 0.42 * 332) */ rOH = Distance(dssp->O, co, dssp->H, nh); if (rOH > HB_DISTMAX) return(0); rCN = Distance(dssp->C, co, dssp->N, nh); if (rCN < 1.35) return(0); rON = Distance(dssp->O, co, dssp->N, nh); rCH = Distance(dssp->C, co, dssp->H, nh); energy = (1.0/rON) + (1.0/rCH) - (1.0/rOH) - (1.0/rCN); /* if (co > 84 && co < 121 && nh > 103 && nh < 124) */ /* { */ /* printf("\n [%3d %3d] --- distance = %8.3f ", co+1, nh+1, rON); */ /* printf("\n ######### --- Cx %8.3f Ox %8.3f ", dssp->C[0][co], dssp->O[0][co]); */ /* printf("\n ######### --- Nx %8.3f Hx %8.3f \n", dssp->N[0][nh], dssp->H[0][nh]); */ /* */ /* printf("\n rON rCH rOH rCN = %8.3f %8.3f %8.3f %8.3f ", rON, rCH, rOH, rCN); */ /* printf("\n energy = %8.3f", energy); */ /* putchar('\n'); */ /* */ /* fflush(NULL); */ /* } */ if (energy < cutoff) return(1); else return(0); } double Distance(double **atom1, int id1, double **atom2, int id2) { return(sqrt(DistanceSqr(atom1, id1, atom2, id2))); } double DistanceSqr(double **atom1, int id1, double **atom2, int id2) { double dist; dist = SQR(atom2[0][id2] - atom1[0][id1]) + SQR(atom2[1][id2] - atom1[1][id1]) + SQR(atom2[2][id2] - atom1[2][id1]); return(dist); } /*////////////////////////////////////////////////////////////*/ /* Vector functions */ /*////////////////////////////////////////////////////////////*/ static void vDiff(Vector x, Vector y, Vector z) { z[0] = x[0] - y[0]; z[1] = x[1] - y[1]; z[2] = x[2] - y[2]; } static double vDot(Vector x, Vector y) { return (x[0]*y[0] + x[1]*y[1] + x[2]*y[2]); } static void vCross(Vector x, Vector y, Vector z) { z[0] = x[1]*y[2] - y[1]*x[2]; z[1] = x[2]*y[0] - y[2]*x[0]; z[2] = x[0]*y[1] - y[0]*x[1]; } /* returns input vector x normalized to unit length. xnorm is the original length of x. */ /* static double vNorm(Vector x) { double temp0, temp1, temp2, xnorm; temp0 = x[0]; temp1 = x[1]; temp2 = x[2]; xnorm = SQR(temp0) + SQR(temp1) + SQR(temp2); if (xnorm <= 0.0) return (0.0); xnorm = sqrt(xnorm); x[0] /= xnorm; x[1] /= xnorm; x[2] /= xnorm; return(xnorm); } static double vLength(Vector u) { return (sqrt(SQR(u[0]) + SQR(u[1]) + SQR(u[2]))); } */ /*////////////////////////////////////////////////////////////*/ /* Math utils */ /*////////////////////////////////////////////////////////////*/ static double Atan2(double y, double x) { double z; if (x != 0.0) z = atan(y / x); else if (y > 0.0) z = PIHALF; else if (y < 0.0) z = -PIHALF; else z = TWOPI; if (x >= 0.0) return (z); if (y > 0.0) z += MY_PI; else z -= MY_PI; return (z); } static double Cosangle(double **Ad, int An, double **Bd, int Bn, double **Cd, int Cn, double **Dd, int Dn) { Vector u, v, v1, v2, v3, v4; double x; int i; for (i = 0; i < 3; ++i) v1[i] = Ad[i][An]; for (i = 0; i < 3; ++i) v2[i] = Bd[i][Bn]; for (i = 0; i < 3; ++i) v3[i] = Cd[i][Cn]; for (i = 0; i < 3; ++i) v4[i] = Dd[i][Dn]; vDiff(v1, v2, u); vDiff(v3, v4, v); x = vDot(u, u) * vDot(v, v); if (x > 0.0) return (vDot(u, v) / sqrt(x)); else return (0.0); } /* Calculates torsion angle of a set of 4 atoms a1-a2-a3-a4. Dihedralangle is the angle between the projection of a1-a2 and the projection of a4-a3 onto a plane normal to bond a2-a3. */ double Dihedralangle(double **Ad, int An, double **Bd, int Bn, double **Cd, int Cn, double **Dd, int Dn) { int i; double angle, u, v; Vector A, B, C, D, AB, DC, BC, x, y, p; for (i = 0; i < 3; ++i) A[i] = Ad[i][An]; for (i = 0; i < 3; ++i) B[i] = Bd[i][Bn]; for (i = 0; i < 3; ++i) C[i] = Cd[i][Cn]; for (i = 0; i < 3; ++i) D[i] = Dd[i][Dn]; vDiff(A, B, AB); vDiff(D, C, DC); vDiff(B, C, BC); vCross(BC, AB, p); vCross(BC, DC, x); vCross(BC, x, y); u = vDot(x, x); v = vDot(y, y); angle = TWOPI;; if (u <= 0.0 || v <= 0.0) return (angle); u = vDot(p, x) / sqrt(u); v = vDot(p, y) / sqrt(v); if (u != 0.0 || v != 0.0) /* return (Atan2(v, u) * RADIAN); */ return (Atan2(v, u)); else return (angle); } /*////////////////////////////////////////////////////////////*/ /* Memory allocation */ /*////////////////////////////////////////////////////////////*/ DSSP *DSSPinit(void) { DSSP *dssp = NULL; dssp = (DSSP *) malloc(sizeof(DSSP)); dssp->C = dssp->O = dssp->N = dssp->H = NULL; dssp->Hbond = NULL; dssp->bondatm = NULL; dssp->bridgePn = dssp->bridgeAn = NULL; dssp->bridgeP = dssp->bridgeA = NULL; dssp->bend = NULL; dssp->turn3 = dssp->turn4 = dssp->turn5 = NULL; dssp->disulph = NULL; dssp->summary = NULL; return(dssp); } void DSSPalloc(DSSP *dssp, int len) { int i; int *bondatmspace, *b1space, *b2space; char *residue_space = NULL; double *Cspace, *Ospace, *Nspace, *Hspace, *CAspace; dssp->len = len; Cspace = Ospace = Nspace = Hspace = CAspace = NULL; bondatmspace = b1space = b2space = NULL; if (len < 6) { puts("\n ERROR: Length of DSSP vector is less than 6 "); exit(EXIT_FAILURE); } /* allocate bondatm space */ bondatmspace = (int *) calloc(MAXHBONDS * len, sizeof(int)); if (bondatmspace == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for DSSP \'bondatm\' pointers "); exit(EXIT_FAILURE); } dssp->bondatm = (int **) malloc(len * sizeof(int *)); if (dssp->bondatm == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for pointers to \'bondatm\' "); exit(EXIT_FAILURE); } for (i = 0; i < len; i++) dssp->bondatm[i] = bondatmspace + (MAXHBONDS*i); /* allocate CONHCA space */ Cspace = (double *) calloc(3 * len, sizeof(double)); Ospace = (double *) calloc(3 * len, sizeof(double)); Nspace = (double *) calloc(3 * len, sizeof(double)); Hspace = (double *) calloc(3 * len, sizeof(double)); CAspace = (double *) calloc(3 * len, sizeof(double)); if (Cspace == NULL || Ospace == NULL || Nspace == NULL || Hspace == NULL || CAspace == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for DSSP \'CONH\' pointers "); exit(EXIT_FAILURE); } dssp->C = (double **) malloc(3 * sizeof(double *)); dssp->O = (double **) malloc(3 * sizeof(double *)); dssp->N = (double **) malloc(3 * sizeof(double *)); dssp->H = (double **) malloc(3 * sizeof(double *)); dssp->CA = (double **) malloc(3 * sizeof(double *)); if (dssp->C == NULL || dssp->O == NULL || dssp->N == NULL || dssp->H == NULL || dssp->CA == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for pointers to \'CONH\' "); exit(EXIT_FAILURE); } for (i = 0; i < 3; i++) { dssp->C[i] = Cspace + (len*i); dssp->O[i] = Ospace + (len*i); dssp->N[i] = Nspace + (len*i); dssp->H[i] = Hspace + (len*i); dssp->CA[i] = CAspace + (len*i); } /* allocate bridge space */ b1space = (int *) calloc(MAXBRIDGE * (len+1), sizeof(int)); b2space = (int *) calloc(MAXBRIDGE * (len+1), sizeof(int)); if (b1space == NULL || b2space == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for DSSP \'CONH\' pointers "); exit(EXIT_FAILURE); } dssp->bridgeP = (int **) malloc((len+1) * sizeof(int *)); dssp->bridgeA = (int **) malloc((len+1) * sizeof(int *)); if (dssp->bridgeP == NULL || dssp->bridgeA == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for pointers to \'CONH\' "); exit(EXIT_FAILURE); } for (i = 0; i < len+1; i++) { dssp->bridgeP[i] = b1space + (MAXBRIDGE*i); dssp->bridgeA[i] = b2space + (MAXBRIDGE*i); } /* allocate the residue space */ dssp->residue = (char **) malloc(len * sizeof(char *)); residue_space = (char *) malloc(4 * len * sizeof(char)); for (i = 0; i < len; ++i) dssp->residue[i] = residue_space + (i*4); /* 3 */ /* allocate the rest */ dssp->Hbond = (int *) calloc(len, sizeof(int)); dssp->bridgePn = (int *) calloc(len+1, sizeof(int)); dssp->bridgeAn = (int *) calloc(len+1, sizeof(int)); dssp->bend = (int *) calloc(len, sizeof(int)); dssp->turn5 = (int *) calloc(len+1, sizeof(int)); dssp->turn4 = (int *) calloc(len+1, sizeof(int)); dssp->turn3 = (int *) calloc(len+1, sizeof(int)); dssp->cys = (int *) calloc(len, sizeof(int)); dssp->disulph = (int *) calloc(len, sizeof(int)); dssp->summary = (char *) calloc(len, sizeof(char)); for (i = 0; i < len; ++i) dssp->summary[i] = ' '; return; } void DSSPfree(DSSP **dssp_ptr) { DSSP *dssp = *dssp_ptr; free(dssp->C[0]); free(dssp->C); free(dssp->O[0]); free(dssp->O); free(dssp->N[0]); free(dssp->N); free(dssp->H[0]); free(dssp->H); free(dssp->CA[0]); free(dssp->CA); free(dssp->bondatm[0]); free(dssp->bondatm); free(dssp->residue[0]); free(dssp->residue); free(dssp->Hbond); free(dssp->bridgeP[0]); free(dssp->bridgeP); free(dssp->bridgeA[0]); free(dssp->bridgeA); free(dssp->bridgePn); free(dssp->bridgeAn); free(dssp->bend); free(dssp->turn5); free(dssp->turn4); free(dssp->turn3); free(dssp->cys); free(dssp->disulph); free(dssp->summary); free(dssp); *dssp_ptr = NULL; } void PrintCONHCA(DSSP *dssp) { int i; int len = dssp->len; for (i = 0; i < len; ++i) printf(" %3s C[%3d] = %8.3f%8.3f%8.3f \n", dssp->residue[i], i+1, dssp->C[0][i], dssp->C[1][i], dssp->C[2][i]); putchar('\n'); for (i = 0; i < len; ++i) printf(" %3s O[%3d] = %8.3f%8.3f%8.3f \n", dssp->residue[i], i+1, dssp->O[0][i], dssp->O[1][i], dssp->O[2][i]); putchar('\n'); for (i = 0; i < len; ++i) printf(" %3s N[%3d] = %8.3f%8.3f%8.3f \n", dssp->residue[i], i+1, dssp->N[0][i], dssp->N[1][i], dssp->N[2][i]); putchar('\n'); for (i = 0; i < len; ++i) printf(" %3s H[%3d] = %8.3f%8.3f%8.3f \n", dssp->residue[i], i+1, dssp->H[0][i], dssp->H[1][i], dssp->H[2][i]); putchar('\n'); for (i = 0; i < len; ++i) printf(" %3s CA[%3d] = %8.3f%8.3f%8.3f \n", dssp->residue[i], i+1, dssp->CA[0][i], dssp->CA[1][i], dssp->CA[2][i]); putchar('\n'); } void PrintSummary(DSSP *dssp) { int i; int len = dssp->len; printf( "\n\n atom[num] res SS [H-bnd] - - B1 B2 S T3 T4 T5 \n"); printf( " --------- --- -- ------- -- -- -- -- -- -- \n"); for (i = 0; i < len; ++i) { printf(" atom[%3d] %3s %c %3d %3d - %3d %3d %3d %3d - %2d %2d %2d %2d %2d %2d \n", i+1, dssp->residue[i], dssp->summary[i], dssp->bondatm[i][0]+1, dssp->bondatm[i][1]+1, dssp->bridgeP[i][0], dssp->bridgeP[i][1], dssp->bridgeA[i][0], dssp->bridgeA[i][1], dssp->bridgePn[i], dssp->bridgeAn[i], dssp->bend[i], dssp->turn3[i], dssp->turn4[i], dssp->turn5[i]); } putchar('\n'); putchar('\n'); for (i = 0; i < len; ++i) putchar(dssp->summary[i]); /* printf("\n DSSP Summary [%3d] = %2c ", i, dssp->summary[i]); */ putchar('\n'); } /* static void h_vect(float *a, float *b, float cosa, float sina, float *c) { *(c) = *(a) * cosa + *(b) * sina; *(c + 1) = *(a + 1) * cosa + *(b + 1) * sina; *(c + 2) = *(a + 2) * cosa + *(b + 2) * sina; } static void vect(float *a, float *b, float *c) { *(a) = *(b) - *(c); *(a + 1) = *(b + 1) - *(c + 1); *(a + 2) = *(b + 2) - *(c + 2); } */ /* calculate position of main chain hydrogens */ /* int H_calc(int nres, XB xb[], char seq[]) { int i, k; float x[3], y[3], z[3]; float alph, sina, cosa; alph = (3.14159 * 123.0) / 180.0; cosa = cos(alph); sina = sin(alph); k = 0; for (i = 1; i <= nres; i++) { if (xb[i].h[0] != MISSING) continue; if (seq[i] == 'P') continue; if (xb[i - 1].c[0] == MISSING || xb[i].n[0] == MISSING || xb[i].ca[0] == MISSING) continue; vect(x, xb[i - 1].c, xb[i].n); vect(y, xb[i].ca, xb[i].n); cross(y, x, z); cross(z, x, y); norm(x); norm(y); h_vect(x, y, cosa, sina, z); xb[i].h[0] = z[0] + xb[i].n[0]; xb[i].h[1] = z[1] + xb[i].n[1]; xb[i].h[2] = z[2] + xb[i].n[2]; k++; } return (k); } */ #undef SQR #undef HB_DISTMAX #undef HB_DISTMAX_SQR #undef MY_PI #undef TWOPI #undef PIHALF #undef MAXHBONDS #undef MAXBRIDGE theseus_src/libdssplite/dssplite.h000644 000765 000765 00000005527 12153671503 021047 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2007 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DSSPLITE_SEEN #define DSSPLITE_SEEN typedef double Vector[3]; typedef struct DSSP_ { /* PDB file vectors */ double *x, *y, *z; char **resName, **name; int *resSeq; /* DSSP vectors */ int len; double **C, **O, **N, **H, **CA; char **residue; /* name of residue */ int *Hbond; int **bondatm; int **bridgeP, **bridgeA; int *bridgePn, *bridgeAn; int *bend; int *turn5, *turn4, *turn3; int *cys, *disulph; char *summary; } DSSP; char *dssplite(double *x, double *y, double *z, char **resName, int *resSeq, char **name, int len); char *dssplite_interleave(double *coords, char **resName, int *resSeq, char **name, int len); char *dssplite_mat(double **coords, char **resName, int *resSeq, char **name, int len); int TestHBond(DSSP *dssp, int hb1, int hb2); void FlagBends(DSSP *dssp); void FlagTurns(DSSP *dssp); void Find5Helices(DSSP *dssp); void Find3Helices(DSSP *dssp); void FlagBridges(DSSP *dssp); void FindStrands(DSSP *dssp); int isbridgeP(DSSP *dssp, int atom); int isbridgeA(DSSP *dssp, int atom); int eqbridgeP(DSSP *dssp, int atom1, int atom2); int eqbridgeA(DSSP *dssp, int atom1, int atom2); void Find4Helices(DSSP *dssp); int FlagHBonds(DSSP *dssp); void GetCONHCA(DSSP *dssp); double Distance(double **atom1, int atmid1, double **atom2, int atmid2); double DistanceSqr(double **atom1, int atmid1, double **atom2, int atmid2); double Dihedralangle(double **Ad, int An, double **Bd, int Bn, double **Cd, int Cn, double **Dd, int Dn); int HbondEnergy(DSSP *dssp, int co, int nh); DSSP *DSSPinit(void); void DSSPalloc(DSSP *dssp, int len); void DSSPfree(DSSP **dssp); void PrintCONHCA(DSSP *dssp); void PrintSummary(DSSP *dssp); #endif theseus_src/libdssplite/Makefile000644 000765 000765 00000000545 12153671503 020502 0ustar00theobaltheobal000000 000000 include ../make.inc OBJECTS = dssplite.o libdssplite.a: $(OBJECTS) $(ARCH) $(ARCHFLAGS) libdssplite.a $(OBJECTS) $(RANLIB) libdssplite.a dssplite.o: dssplite.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c dssplite.c install: cp libdssplite.a /Users/theobal/lib $(RANLIB) /Users/theobal/lib/libdssplite.a clean: rm -f $(OBJECTS) theseus_src/libDLTutils/._DLTutils.c000644 000765 000765 00000000253 12153671503 021000 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libDLTutils/DLTutils.c000644 000765 000765 00000027763 12153671503 020602 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include #include "DLTutils.h" /* #undef __APPLE__ */ #if 0 //defined(__APPLE__) #if !defined(inline) #define inline __inline__ #endif #include #include #include #include #include #include static union { Nanoseconds ns; UInt64 i; } apple_time; /* Returns elapsed time since the machine started up. Original code: Ian Ollmann */ UInt64 getTime(void) { apple_time.ns = AbsoluteToNanoseconds(UpTime()); return(apple_time.i); } double seconds(void) { return(1e-9 * (double) getTime()); } #endif void myfloath(void) { printf("\n"); printf(" DBL_DIG: %d\n", DBL_DIG); printf(" DBL_EPSILON: %e\n", DBL_EPSILON); printf(" DBL_MANT_DIG: %d\n", DBL_MANT_DIG); printf(" DBL_MAX: %e\n", DBL_MAX); printf(" DBL_MAX_10_EXP: %d\n", DBL_MAX_10_EXP); printf(" DBL_MAX_EXP: %d\n", DBL_MAX_EXP); printf(" DBL_MIN: %e\n", DBL_MIN); printf(" DBL_MIN_10_EXP: %d\n", DBL_MIN_10_EXP); printf(" DBL_MIN_EXP: %d\n", DBL_MIN_EXP); printf(" FLT_DIG: %d\n", FLT_DIG); printf(" FLT_EPSILON: %e\n", FLT_EPSILON); printf(" FLT_MANT_DIG: %d\n", FLT_MANT_DIG); printf(" FLT_MAX: %e\n", FLT_MAX); printf(" FLT_MAX_10_EXP: %d\n", FLT_MAX_10_EXP); printf(" FLT_MAX_EXP: %d\n", FLT_MAX_EXP); printf(" FLT_MIN: %e\n", FLT_MIN); printf(" FLT_MIN_10_EXP: %d\n", FLT_MIN_10_EXP); printf(" FLT_MIN_EXP: %d\n", FLT_MIN_EXP); printf(" LDBL_DIG: %d\n", LDBL_DIG); printf(" LDBL_EPSILON: %Le\n", LDBL_EPSILON); printf(" LDBL_MANT_DIG: %d\n", LDBL_MANT_DIG); printf(" LDBL_MAX: %Le\n", LDBL_MAX); printf(" LDBL_MAX_10_EXP: %d\n", LDBL_MAX_10_EXP); printf(" LDBL_MAX_EXP: %d\n", LDBL_MAX_EXP); printf(" LDBL_MIN: %Le\n", LDBL_MIN); printf(" LDBL_MIN_10_EXP: %d\n", LDBL_MIN_10_EXP); printf(" LDBL_MIN_EXP: %d\n", LDBL_MIN_EXP); printf("\n"); } void clrscr(void) { /* char a[80]; */ printf("\033[2J"); /* Clear the entire screen. */ printf("\033[0;0f"); /* Move cursor to the top left hand corner */ fflush(NULL); } double *memsetd(double *dest, const double val, size_t len) { register double *ptr = dest; while (len-- > 0) *ptr++ = val; return (dest); } void write_C_mat(const double **mat, const int dim, int precision, int wrap) { int i, j; if (wrap == 0) wrap = 5; if (precision == 0) precision = 6; printf("\n\nstatic double mat[%d][%d] = \n{\n", dim, dim); for (i = 0; i < dim; ++i) { printf(" {"); for (j = 0; j < dim; ++j) { if (j < dim - 1) printf("% *.*f, ", precision + 1, precision, mat[i][j]); else printf("% *.*f", precision + 1, precision, mat[i][j]); if ((j+1) % wrap == 0 && j != dim - 1) printf(" \n"); } if (i != dim - 1) printf("},\n"); else printf("}\n"); } printf("};\n\n"); fflush(NULL); } /* automatically null terminates the string for you */ #define MYMIN(a,b) ((a) > (b) ? (b) : (a)) /* can't deal with side effects, sO DON'T USE THEM */ char *mystrncpy(char *s1, const char *s2, size_t n) { size_t len = strlen(s2); /* minimum allocated length of s2 */ len = MYMIN(n, len); strncpy(s1, s2, len); s1[len] = '\0'; return(s1); } #undef MYMIN /* automatically null terminates the string for you */ char *mystrcpy(char *s1, const char *s2) { size_t len = strlen(s2); strncpy(s1, s2, len); s1[len] = '\0'; return(s1); } /* This introduces a small yet convenient memory leak */ char *mystrcat(const char *s1, const char *s2) { size_t len = strlen(s1) + strlen(s2) + 1; char *s3 = malloc(len * sizeof(char)); mystrcpy(s3, s1); strcat(s3, s2); return(s3); } /* both these functions destroy the string given as argument! */ void strtolower(char *string) { unsigned long i; unsigned long len = strlen(string); /* len doesn't include null term */ for (i = 0; i < len; ++i) string[i] = tolower(string[i]); } void strtoupper(char *string) { unsigned long i; unsigned long len = strlen(string); /* len doesn't include null term */ for (i = 0; i < len; ++i) string[i] = toupper(string[i]); } /* print a file to another file, using FILE pointers */ int printfile(FILE *infile, FILE *outfile) { int c; while(1) { c = fgetc(infile); if (!feof(infile)) fputc(c, outfile); else break; } return(EXIT_SUCCESS); } void cpfile_name(char *newname, char *oldname) { FILE *fold = NULL; FILE *fnew = NULL; int c; /* Open source file for reading in binary mode */ fold = fopen(oldname, "rb"); if (fold == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR37: could not open file \"%s\" for reading. \n\n", oldname); exit(EXIT_FAILURE); } /* Open destination file for writing in binary mode */ fnew = fopen(newname, "wb"); if (fnew == NULL) { fclose(fold); perror("\n ERROR"); fprintf(stderr, "\n ERROR37: could not open file \"%s\" for writing. \n\n", newname); exit(EXIT_FAILURE); } while(1) { c = fgetc(fold); if (!feof(fold)) fputc(c, fnew); else break; } fclose(fnew); fclose(fold); } void cpfile_fp(FILE *fnew, FILE *fold) { int c; rewind(fnew); rewind(fold); while(1) { c = fgetc(fold); if (!feof(fold) && c != EOF) fputc(c, fnew); else break; } } /* Checks to see if a file exists */ int CheckForFile(char *filename) { FILE *fp = NULL; fp = fopen(filename, "r"); if (fp == NULL) { return(0); } else { fclose(fp); return(1); } } /* Determines a filename that doesn't overwrite an existing file, by tacking an underscore and digit onto the requested filename if necessary */ int GetUniqFileNameNum(const char *fname, char *newfname) { int i; mystrcpy(newfname, fname); i = 0; while(CheckForFile(newfname) == 1) { ++i; sprintf(newfname, "%s_%d", fname, i); } return(i); } FILE *myfopen(const char *fname, const char *mode) { char *newfname = malloc(FILENAME_MAX * sizeof(char)); FILE *fp = NULL; GetUniqFileNameNum(fname, newfname); /* printf("\n%s %s\n", newfname, fname); */ fp = fopen(newfname, mode); free(newfname); return(fp); } int isendline(int ch) { if (ch == '\n' || ch == '\r' || ch == '\f') return(1); else return(0); } /* this takes DOS and Mac files as input and outputs unix files fixing all endlines */ FILE *linefix(char *infile_name) { FILE *infile = NULL; FILE *outfile = NULL; int ch = '\0'; infile = fopen(infile_name, "r"); if (infile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR56: file \"%s\" not found \n", infile_name); exit(EXIT_FAILURE); } outfile = tmpfile(); if (outfile == NULL) { perror("\n ERROR"); fprintf(stderr, "\n ERROR56: temp file could not be opened \n"); exit(EXIT_FAILURE); } do { ch = getc(infile); if (ch == EOF) break; if (ch == 13) /* replace returns with nothing */ { ch = getchar(); if (ch == 10) { putchar(ch); } else if (ch == 13) { putchar(10); putchar(10); } else if (ch == EOF) { break; } else { putchar(10); putchar(ch); } } else { fputc(ch, outfile); } } while(1); cpfile_fp(outfile, infile); fclose(infile); fclose(outfile); return(outfile); } char skipspace(FILE *afp) { int ch; do { ch = getc(afp); } while (ch != EOF && isspace(ch)); return(ch); } char skipnum(FILE *afp) { int ch; do { ch = getc(afp); } while (ch != EOF && (isdigit(ch) || ch == 'e' || ch == '-' || ch == '.')); return(ch); } int getfilesize(FILE *afp) { int len; rewind(afp); len = 0; while(getc(afp) != EOF) ++len; rewind(afp); return(len); } char *slurpfile(FILE *afp) { char *filestr; int i, filesize; filesize = getfilesize(afp); filestr = (char *) malloc((filesize + 1) * sizeof(char)); for(i = 0; i < filesize; ++i) filestr[i] = getc(afp); filestr[filesize] = '\0'; rewind(afp); return(filestr); } /* takes an integer 'value' and converts it to a string */ /* char */ /* *itoa(int value, char *string, int radix) */ /* { */ /* char tmp[33]; */ /* char *tp = tmp; */ /* int i; */ /* unsigned v; */ /* int sign; */ /* char *sp = NULL; */ /* */ /* if (string == NULL) */ /* { */ /* fprintf(stderr, "\n ERROR78: string pointer passed to itoa is NULL \n\n"); */ /* exit(EXIT_FAILURE); */ /* } */ /* */ /* if ((radix > 36) || (radix <= 1)) */ /* { */ /* errno = EDOM; */ /* return(NULL); */ /* } */ /* */ /* sign = ((radix == 10) && (value < 0)); */ /* */ /* if (sign) */ /* v = -value; */ /* else */ /* v = (unsigned) value; */ /* */ /* while (v || tp == tmp) */ /* { */ /* i = v % radix; */ /* v = v / radix; */ /* if (i < 10) */ /* *tp++ = i + '0'; */ /* else */ /* *tp++ = i + 'a' - 10; */ /* } */ /* */ /* sp = string; */ /* */ /* if (sign) */ /* *sp++ = '-'; */ /* */ /* while (tp > tmp) */ /* *sp++ = *--tp; */ /* *sp = 0; */ /* */ /* return (string); */ /* } */ /* introduces a small and convenient memory leak */ char *getroot(char *filename) { char *p; static char *rootname = NULL; int length = strlen(filename); rootname = (char *) malloc((length + 1) * sizeof(char)); mystrncpy(rootname, filename, length); p = strrchr(rootname, '.'); /* find where file extension is strrchr finds _last_ '.' */ if (p == NULL) { return (rootname); } else { *p = '\0'; return (rootname); } } theseus_src/libDLTutils/._DLTutils.h000644 000765 000765 00000000253 12153671503 021005 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libDLTutils/DLTutils.h000644 000765 000765 00000006263 12153671503 020577 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DLTUTILS_SEEN #define DLTUTILS_SEEN #include #define SCREAMS(string_val) fprintf(stderr, "\n!SCREAMS! %s:%d:%s= %s", __FILE__, __LINE__, #string_val, string_val); fflush(NULL) #define SCREAMC(char_val) fprintf(stderr, "\n!SCREAMC! %s:%d:%s= %c", __FILE__, __LINE__, #char_val, char_val); fflush(NULL) #define SCREAMD(integer_val) fprintf(stderr, "\n!SCREAMD! %s:%d:%s= %d", __FILE__, __LINE__, #integer_val, integer_val); fflush(NULL) #define SCREAMF(double_val) fprintf(stderr, "\n!SCREAMF! %s:%d:%s= %f", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAME(double_val) fprintf(stderr, "\n!SCREAME! %s:%d:%s= %e", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAMP(pointer_val) fprintf(stderr, "\n!SCREAMP! %s:%d:%s= %p", __FILE__, __LINE__, #pointer_val, pointer_val); fflush(NULL) #define BUFFLEN FILENAME_MAX #if 0 //defined(__APPLE__) #if !defined(inline) #define inline __inline__ #endif #include #include #include #include #include #include UInt64 getTime(void); double seconds(void); #endif double *memsetd(double *dest, const double val, size_t len); void myfloath(void); void clrscr(void); void write_C_mat(const double **mat, const int dim, int precision, int wrap); char *mystrncpy (char *s1, const char *s2, size_t n); char *mystrcpy (char *s1, const char *s2); char *mystrcat(const char *s1, const char *s2); void strtolower(char *string); void strtoupper(char *string); int printfile(FILE *infile, FILE *outfile); void cpfile_name(char *newname, char *oldname); void cpfile_fp(FILE *fnew, FILE *fold); int email(char *address, char program, char *datafile_name, char *histfile_name); int CheckForFile(char *filename); int GetUniqFileNameNum(const char *fname, char *newfname); FILE *myfopen(const char *fname, const char *mode); int isendline(int ch); FILE *linefix(char *infile_name); char skipspace(FILE *afp); char skipnum(FILE *afp); int getfilesize(FILE *afp); char *slurpfile(FILE *afp); // char // *itoa(int value, char *string, int radix); char *getroot(char *filename); int program_check(char *program_system_call, FILE *stream, char *check_string); #endif theseus_src/libDLTutils/Makefile000644 000765 000765 00000000414 12153671503 020352 0ustar00theobaltheobal000000 000000 include ../make.inc OBJECTS = DLTutils.o libDLTutils.a: $(OBJECTS) $(ARCH) $(ARCHFLAGS) libDLTutils.a $(OBJECTS) $(RANLIB) libDLTutils.a DLTutils.o: DLTutils.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c DLTutils.c install: clean: rm -f $(OBJECTS) theseus_src/libdltmath/._DLTmath.h000644 000765 000765 00000000253 12153671503 020527 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdltmath/DLTmath.h000644 000765 000765 00000132062 12153671503 020316 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DLTMATH_SEEN #define DLTMATH_SEEN #define MY_E 2.7182818284590452354 /* e */ #define MY_LOG2E 1.4426950408889634074 /* log 2e */ #define MY_LOG10E 0.43429448190325182765112891891660508229439700580367 /* log 10e */ #define MY_LN2 0.69314718055994530942 /* log e2 */ #define MY_LN10 2.30258509299404568402 /* log e10 */ #define MY_PI 3.14159265358979323846264338327950288419716939937511 /* pi */ #define MY_PI_SQR 9.86960440108935861883449099987615113531369940724079 /* pi^2 */ #define MY_PI_2 1.57079632679489661923 /* pi/2 */ #define MY_PI_4 0.78539816339744830962 /* pi/4 */ #define MY_1_PI 0.31830988618379067153776752674502872406891929148091 /* 1/pi */ #define MY_2_PI 0.63661977236758134308 /* 2/pi */ #define MY_2_SQRTPI 1.12837916709551257390 /* 2/sqrt(pi) */ #define MY_SQRT2 1.41421356237309504880168872420969807856967187537695 /* sqrt(2) */ #define MY_SQRT1_2 0.70710678118654752440 /* 1/sqrt(2) */ #define MY_BFACT 78.956835208714863938439521007239818572998046875 /* 8 * (pi)^2 */ #define MY_1_BFACT 0.0126651479552922219262711678311461582779884338378906 /* 1/BFACT */ #define MY_EULER 0.577215664901532860606512090082 #define SCREAMS(string_val) fprintf(stderr, "\n!SCREAMS! %s:%d:%s= %s", __FILE__, __LINE__, #string_val, string_val); fflush(NULL) #define SCREAMC(char_val) fprintf(stderr, "\n!SCREAMC! %s:%d:%s= %c", __FILE__, __LINE__, #char_val, char_val); fflush(NULL) #define SCREAMD(integer_val) fprintf(stderr, "\n!SCREAMD! %s:%d:%s= %d", __FILE__, __LINE__, #integer_val, integer_val); fflush(NULL) #define SCREAMF(double_val) fprintf(stderr, "\n!SCREAMF! %s:%d:%s= %f", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAME(double_val) fprintf(stderr, "\n!SCREAME! %s:%d:%s= %e", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAMP(pointer_val) fprintf(stderr, "\n!SCREAMP! %s:%d:%s= %p", __FILE__, __LINE__, #pointer_val, pointer_val); fflush(NULL) #define BUFFLEN FILENAME_MAX /*#define FILENAME_MAX FILENAME_MAX*/ #define MAX(a,b) ((a) < (b) ? (b) : (a)) /* can't deal with side effects, side DON'T USE THEM */ #define MIN(a,b) ((a) > (b) ? (b) : (a)) /* can't deal with side effects, side DON'T USE THEM */ #define SQR(a) ((a)*(a)) #define CUBE(a) ((a)*(a)*(a)) #define POW4(a) ((a)*(a)*(a)*(a)) #define SIGN(a,b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); double **ClosestRotMat(double **inmat); void ClosestRotMatIp(double **inmat); double RotMat2AxisAngle(double **rot, double *v); #endif /* !MATRIXUTILS_SEEN */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort3b(double **eigenvectors, double *eigenvalues); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); double **ClosestRotMat(double **inmat); void ClosestRotMatIp(double **inmat); #endif /* !MATRIXUTILS_SEEN */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); int Dgesvd(char jobu, char jobvt, int m, int n, double **a, int lda, double *s, double **u, int ldu, double **vt, int ldvt, double *work, int lwork); int dgesvd_opt_dest(double **a, int m, int n, double **u, double *s, double **vt); int dgesvd_opt_save(double **a, int m, int n, double **u, double *s, double **vt); int Dsyev(char jobz_v, char uplo_u, int n, double **amat, double *w, double *work, int lwork); int dsyev_opt_dest(double **amat, int n, double *w); int dsyev_opt_save(double **amat, int n, double **evecs, double *evals); int Dsyevr(char jobz, char range, char uplo, int n, double **a, int lda, double vl, double vu, int il, int iu, double abstol, int m, double *w, double **z__, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork); int dsyevr_opt_dest(double **mat, int n, int lower, int upper, double *evals, double **evecs, double abstol); int dsyevr_opt_save(const double **amat, int n, int lower, int upper, double *evals, double **evecs); void dpotr_invert(double **mat, int idim); int dpotrf_opt_dest(double **amat, int dim); int pseudoinv_sym(double **inmat, double **outmat, int n, const double tol); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif #ifndef EIGEN_GSL_SEEN #define EIGEN_GSL_SEEN void EigenvalsGSL(double **mat, const int dim, double *eval); void EigenvalsGSLDest(double **mat, const int dim, double *eval); void EigenGSL(double **mat, const int dim, double *eval, double **evec, int order); void EigenGSLDest(double **mat, const int dim, double *eval, double **evec, int order); void svdGSLDest(double **A, const int dim, double *singval, double **V); void CholeskyGSLDest(double **A, const int dim); void PseudoinvSymGSL(double **inmat, double **outmat, int n, double tol); #endif #ifndef MULTIVARGAMMA_SEEN #define MULTIVARGAMMA_SEEN double MultivarLnGamma(const int k, const double a); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); #endif int findmin(const double *vec, const int len); int findmax(const double *vec, const int len); double mymaxdbl(const double x, const double y); double mymindbl(const double x, const double y); int mymaxint(const int x, const int y); int myminint(const int x, const int y); int myround(const double num); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif theseus_src/libdltmath/._eigen.c000644 000765 000765 00000000253 12153671503 020314 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdltmath/eigen.c000644 000765 000765 00000116752 12153671503 020113 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "DLTmath.h" #include "eigen.h" double pythag(double a, double b) { double absa, absb; absa = fabs(a); absb = fabs(b); if (absa > absb) return (absa * sqrt(1.0 + mysquare(absb / absa))); else return (absb == 0.0 ? 0.0 : absb * sqrt(1.0 + mysquare(absa / absb))); } /* Householder reduction: Reuction to tridiagonal of real, symmetric matrix a with dimension 3. z = input matrix -- is replace by orthogonal matrix Q of transformation on output eigenval = diagonal elements of Q (order 3) This part of the function takes less than 60% of the time of the Numerical Recipes tred2 function for a matrix of order 3. Tridiagonal QL implicit: returns eigenvalues and eigenvectors of a real, symmetric, tridiagonal matrix (such as output by tred2) eigenval = holds diagonal elements of tridiagonal matrix, order n; returns eigenvalues z = tred2 output matrix z (else identity matrix to get eigenvectors) z[k] returns normalized eigenvector for eigenvalue eigenval[k] */ /* normalize a vector and return a pointer to it */ /* It changes the value of the vector!! */ double *NormalizeVec(double *vect) { double len; len = 1.0 / sqrt(vect[0]*vect[0] + vect[1]*vect[1] + vect[2]*vect[2]); vect[0] *= len; vect[1] *= len; vect[2] *= len; return (vect); } void EigenSort(double **eigenvectors, double *eigenvalues) { double v; if (eigenvalues[0] < eigenvalues[1]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[1]; eigenvalues[1] = v; SwapEvec(eigenvectors[0], eigenvectors[1], 3); } if (eigenvalues[0] < eigenvalues[2]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[2]; eigenvalues[2] = v; SwapEvec(eigenvectors[0], eigenvectors[2], 3); } if (eigenvalues[1] < eigenvalues[2]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[2]; eigenvalues[2] = v; SwapEvec(eigenvectors[1], eigenvectors[2], 3); } } void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec) { double v; if (eigenvalues[0] < eigenvalues[1]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[1]; eigenvalues[1] = v; Swap3Evec(eigenvectors[0], eigenvectors[1], tmpevec); } if (eigenvalues[0] < eigenvalues[2]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[2]; eigenvalues[2] = v; Swap3Evec(eigenvectors[0], eigenvectors[2], tmpevec); } if (eigenvalues[1] < eigenvalues[2]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[2]; eigenvalues[2] = v; Swap3Evec(eigenvectors[1], eigenvectors[2], tmpevec); } } void EigenSort3b(double **eigenvectors, double *eigenvalues) { double v, tmpevec[3]; if (eigenvalues[0] < eigenvalues[1]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[1]; eigenvalues[1] = v; Swap3Evec(eigenvectors[0], eigenvectors[1], &tmpevec[0]); } if (eigenvalues[0] < eigenvalues[2]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[2]; eigenvalues[2] = v; Swap3Evec(eigenvectors[0], eigenvectors[2], &tmpevec[0]); } if (eigenvalues[1] < eigenvalues[2]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[2]; eigenvalues[2] = v; Swap3Evec(eigenvectors[1], eigenvectors[2], &tmpevec[0]); } } void EigenSort4(double **eigenvectors, double *eigenvalues) { double v; if (eigenvalues[0] < eigenvalues[1]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[1]; eigenvalues[1] = v; SwapEvec(eigenvectors[0], eigenvectors[1], 4); } if (eigenvalues[0] < eigenvalues[2]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[2]; eigenvalues[2] = v; SwapEvec(eigenvectors[0], eigenvectors[2], 4); } if (eigenvalues[0] < eigenvalues[3]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[3]; eigenvalues[3] = v; SwapEvec(eigenvectors[0], eigenvectors[3], 4); } if (eigenvalues[1] < eigenvalues[2]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[2]; eigenvalues[2] = v; SwapEvec(eigenvectors[1], eigenvectors[2], 4); } if (eigenvalues[1] < eigenvalues[3]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[3]; eigenvalues[3] = v; SwapEvec(eigenvectors[1], eigenvectors[3], 4); } if (eigenvalues[2] < eigenvalues[3]) { v = eigenvalues[2]; eigenvalues[2] = eigenvalues[3]; eigenvalues[3] = v; SwapEvec(eigenvectors[2], eigenvectors[3], 4); } } void EvalSort4(double *eigenvalues) { double v; if (eigenvalues[0] < eigenvalues[1]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[1]; eigenvalues[1] = v; } if (eigenvalues[0] < eigenvalues[2]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[2]; eigenvalues[2] = v; } if (eigenvalues[0] < eigenvalues[3]) { v = eigenvalues[0]; eigenvalues[0] = eigenvalues[3]; eigenvalues[3] = v; } if (eigenvalues[1] < eigenvalues[2]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[2]; eigenvalues[2] = v; } if (eigenvalues[1] < eigenvalues[3]) { v = eigenvalues[1]; eigenvalues[1] = eigenvalues[3]; eigenvalues[3] = v; } if (eigenvalues[2] < eigenvalues[3]) { v = eigenvalues[2]; eigenvalues[2] = eigenvalues[3]; eigenvalues[3] = v; } } void SwapEvec(double *evec1, double *evec2, int length) { double *tmpevec = (double *) malloc(length * sizeof(double)); memcpy(tmpevec, evec1, length * sizeof(double)); memcpy(evec1, evec2, length * sizeof(double)); memcpy(evec2, tmpevec, length * sizeof(double)); free(tmpevec); } void Swap3Evec(double *evec1, double *evec2, double *tmpevec) { memcpy(tmpevec, evec1, 3 * sizeof(double)); memcpy(evec1, evec2, 3 * sizeof(double)); memcpy(evec2, tmpevec, 3 * sizeof(double)); } void eigen3(double **z, double *eigenval) { int iter; double s, r, p, g, f, dd, c, b, z00, z20, z21, z10, z01, z11; double scale, hh, h, g1, g2, f1, f2, f3, c1, c2, m, n, p1, p2, e0; double e[3]; /* off diagonal elements of Q (order 3, e[0] = 0) */ /* input subdiagonal elements of input matrix, */ /* e[0] arbitrary, destroyed on output. */ scale = fabs(z[2][0]) + fabs(z[2][1]); z[2][0] /= scale; z[2][1] /= scale; h = z[2][0] * z[2][0] + z[2][1] * z[2][1]; m = z[2][1]; if (m >= 0.0) g1 = -sqrt(h); else g1 = sqrt(h); /* make sure we don't divide by zero */ if (scale == 0.0) z[2][0] = z[2][1] = h = g1 = m = 0.0; e[2] = scale * g1; h -= m * g1; z[2][1] = m - g1; z20 = z[2][0]; z21 = z[2][1]; z[0][2] = z20 / h; z[1][2] = z21 / h; z10 = z[1][0]; p1 = z[0][0] * z20; p2 = z10 * z20; p1 += z10 * z21; p2 += z[1][1] * z21; c1 = p1 / h; c2 = p2 / h; n = c1 * z20; n += c2 * z21; hh = n / (h + h); f1 = z20; f2 = z21; g1 = c1 - hh * f1; g2 = c2 - hh * f2; /* make sure we don't divide by zero */ if (scale == 0.0) z[2][0] = z[2][1] = z[0][2] = z[1][2] = f1 = f2 = g1 = g2 = 0.0; z[0][0] -= (2.0 * f1 * g1); z[1][1] -= (2.0 * f2 * g2); z[1][0] -= (f2 * g1 + g2 * f1); e[0] = 0.0; e[1] = z[1][0]; eigenval[0] = z[0][0]; eigenval[1] = z[1][1]; eigenval[2] = z[2][2]; z[0][0] = 1.0 - z[2][0] * z[0][2]; z[1][1] = 1.0 - z[2][1] * z[1][2]; z[1][0] = -z[2][0] * z[1][2]; z[0][1] = -z[2][1] * z[0][2]; z[2][2] = 1.0; z[0][2] = z[2][0] = z[1][2] = z[2][1] = 0.0; /* //////////////////////////////////////////////////////////////// */ /* TQLI */ /* //////////////////////////////////////////////////////////////// */ e[0] = e[1]; e[1] = e[2]; e[2] = 0.0; iter = 0; while (1) { dd = fabs(eigenval[0]) + fabs(eigenval[1]); if (fabs(e[0]) + dd == dd) break; dd = fabs(eigenval[1]) + fabs(eigenval[2]); if (fabs(e[1]) + dd == dd) break; if (iter++ == 300) { fprintf(stderr, "\n ERROR: Too many iterations in tqli eigen3() in eigen3.c \n"); exit(EXIT_FAILURE); } g = (eigenval[1] - eigenval[0]) / (2.0 * e[0]); r = pythag(g, 1.0); g = eigenval[2] - eigenval[0] + e[0] / (g + SIGN(r, g)); s = c = 1.0; p = 0.0; f = s * e[1]; b = c * e[1]; e[2] = (r = pythag(f, g)); if (r == 0.0) { eigenval[2] -= p; e[2] = 0.0; break; } s = f / r; c = g / r; g = eigenval[2] - p; r = (eigenval[1] - g) * s + 2.0 * c * b; eigenval[2] = g + (p = s * r); g = c * r - b; f1 = z[0][2]; f2 = z[1][2]; f3 = z[2][2]; z01 = z[0][1]; z11 = z[1][1]; z21 = z[2][1]; z[0][2] = s * z01 + c * f1; z[1][2] = s * z11 + c * f2; z[2][2] = s * z21 + c * f3; z[0][1] = c * z01 - s * f1; z[1][1] = c * z11 - s * f2; z[2][1] = c * z21 - s * f3; e0 = e[0]; f = s * e0; b = c * e0; e[1] = (r = pythag(f, g)); if (r == 0.0) { eigenval[1] -= p; e[2] = 0.0; break; } s = f / r; c = g / r; g = eigenval[1] - p; r = (eigenval[0] - g) * s + 2.0 * c * b; eigenval[1] = g + (p = s * r); g = c * r - b; f1 = z[0][1]; z00 = z[0][0]; z[0][1] = s * z00 + c * f1; z[0][0] = c * z00 - s * f1; f2 = z[1][1]; z10 = z[1][0]; z[1][1] = s * z10 + c * f2; z[1][0] = c * z10 - s * f2; f3 = z[2][1]; z20 = z[2][0]; z[2][1] = s * z20 + c * f3; z[2][0] = c * z20 - s * f3; if (r == 0.0) continue; eigenval[0] -= p; e[0] = g; e[2] = 0.0; } /* /////////////////////////////////////////////////////////////////// */ iter = 0; while (1) { dd = fabs(eigenval[1]) + fabs(eigenval[2]); if (fabs(e[1]) + dd == dd) break; if (iter++ == 300) { fprintf(stderr, "\n ERROR: Too many iterations in tqli eigen3() in eigen3.c \n"); exit(EXIT_FAILURE); } g = (eigenval[2] - eigenval[1]) / (2.0 * e[1]); r = pythag(g, 1.0); g = eigenval[2] - eigenval[1] + e[1] / (g + SIGN(r, g)); s = c = 1.0; p = 0.0; f = s * e[1]; b = c * e[1]; e[2] = (r = pythag(f, g)); if (r == 0.0) { eigenval[2] -= p; e[2] = 0.0; break; } s = f / r; c = g / r; g = eigenval[2] - p; r = (eigenval[1] - g) * s + 2.0 * c * b; eigenval[2] = g + (p = s * r); g = c * r - b; f1 = z[0][2]; z01 = z[0][1]; z[0][2] = s * z01 + c * f1; z[0][1] = c * z01 - s * f1; f2 = z[1][2]; z11 = z[1][1]; z[1][2] = s * z11 + c * f2; z[1][1] = c * z11 - s * f2; f3 = z[2][2]; z21 = z[2][1]; z[2][2] = s * z21 + c * f3; z[2][1] = c * z21 - s * f3; if (r == 0.0) continue; eigenval[1] -= p; e[1] = g; e[2] = 0.0; } } /* Householder reduction: Reduction to tridiagonal of real, symmetric matrix a with dimension 4. z = input matrix -- is replace by orthogonal matrix Q of transformation on output eigenval = diagonal elements of Q (order 4) Tridiagonal QL implicit = tqli(): returns eigenvalues and eigenvectors of a real, symmetric, tridiagonal matrix (such as output by tred2) eigenval = holds diagonal elements of tridiagonal matrix, order n; returns eigenvalues z = tred2() output matrix z (else identity matrix to get eigenvectors) z[k] or *evals returns normalized eigenvector for eigenvalue eigenval[k] eigen4() uses only lower left half of matrix, whereas jacobi4() needs upper right (at least) */ void Eigen4Min(double **eigenvector, double *eigenvalue) { double smallestval; double *smallestvec; int i, index = 0; smallestval = eigenvalue[0]; smallestvec = eigenvector[0]; for (i = 1; i < 4; ++i) { if (eigenvalue[i] < smallestval) { smallestval = eigenvalue[i]; smallestvec = eigenvector[i]; index = i; } } eigenvalue[index] = eigenvalue[3]; eigenvector[index] = eigenvector[3]; eigenvalue[3] = smallestval; eigenvector[3] = smallestvec; } void eigen4(double **Q, double *evals) { double e[4]; tred24(Q, evals, e); tqli4(evals, e, Q); } /* computes only eigenvalues, not the eigenvectors */ void eigenval4(double **Q, double *evals) { double e[4]; tred24vals(Q, evals, e); tqli4vals(evals, e, Q); } void tred24(double **a, double *d, double *e) { int l, k, j, i; int n = 4; double scale, hh, h, g, f; for (i = n - 1; i > 0; i--) { l = i - 1; h = scale = 0.0; if (l > 0) { for (k = 0; k < l + 1; k++) scale += fabs(a[i][k]); if (scale == 0.0) e[i] = a[i][l]; else { for (k = 0; k < l + 1; k++) { a[i][k] /= scale; h += a[i][k] * a[i][k]; } f = a[i][l]; g = (f >= 0.0 ? -sqrt(h) : sqrt(h)); e[i] = scale * g; h -= f * g; a[i][l] = f - g; f = 0.0; for (j = 0; j < l + 1; j++) { a[j][i] = a[i][j] / h; g = 0.0; for (k = 0; k < j + 1; k++) g += a[j][k] * a[i][k]; for (k = j + 1; k < l + 1; k++) g += a[k][j] * a[i][k]; e[j] = g / h; f += e[j] * a[i][j]; } hh = f / (h + h); for (j = 0; j < l + 1; j++) { f = a[i][j]; e[j] = g = e[j] - hh * f; for (k = 0; k < j + 1; k++) a[j][k] -= (f * e[k] + g * a[i][k]); } } } else e[i] = a[i][l]; d[i] = h; } d[0] = 0.0; e[0] = 0.0; for (i = 0; i < n; i++) { l = i; if (d[i] != 0.0) { for (j = 0; j < l; j++) { g = 0.0; for (k = 0; k < l; k++) g += a[i][k] * a[k][j]; for (k = 0; k < l; k++) a[k][j] -= g * a[k][i]; } } d[i] = a[i][i]; a[i][i] = 1.0; for (j = 0; j < l; j++) a[j][i] = a[i][j] = 0.0; } } /* computes only eigenvalues, not the eigenvectors */ void tred24vals(double **a, double *d, double *e) { int l, k, j, i; int n = 4; double scale, hh, h, g, f; for (i = n - 1; i > 0; i--) { l = i - 1; h = scale = 0.0; if (l > 0) { for (k = 0; k < l + 1; k++) scale += fabs(a[i][k]); if (scale == 0.0) e[i] = a[i][l]; else { for (k = 0; k < l + 1; k++) { a[i][k] /= scale; h += a[i][k] * a[i][k]; } f = a[i][l]; g = (f >= 0.0 ? -sqrt(h) : sqrt(h)); e[i] = scale * g; h -= f * g; a[i][l] = f - g; f = 0.0; for (j = 0; j < l + 1; j++) { g = 0.0; for (k = 0; k < j + 1; k++) g += a[j][k] * a[i][k]; for (k = j + 1; k < l + 1; k++) g += a[k][j] * a[i][k]; e[j] = g / h; f += e[j] * a[i][j]; } hh = f / (h + h); for (j = 0; j < l + 1; j++) { f = a[i][j]; e[j] = g = e[j] - hh * f; for (k = 0; k < j + 1; k++) a[j][k] -= (f * e[k] + g * a[i][k]); } } } else e[i] = a[i][l]; d[i] = h; } d[0] = 0.0; e[0] = 0.0; for (i = 0; i < n; i++) d[i] = a[i][i]; } void tqli4(double *d, double *e, double **z) { int m, l, iter, i, k; double s, r, p, g, f, dd, c, b; int n = 4; for (i = 1; i < n; i++) e[i - 1] = e[i]; e[n - 1] = 0.0; for (l = 0; l < n; l++) { iter = 0; do { for (m = l; m < n - 1; m++) { dd = fabs(d[m]) + fabs(d[m + 1]); if (fabs(e[m]) + dd == dd) break; } if (m != l) { if (iter++ == 300) { fprintf(stderr, "\n ERROR: Too many iterations in tqli4() from eigen4.c \n"); exit(EXIT_FAILURE); } g = (d[l + 1] - d[l]) / (2.0 * e[l]); r = pythag(g, 1.0); g = d[m] - d[l] + e[l] / (g + SIGN(r, g)); s = c = 1.0; p = 0.0; for (i = m - 1; i >= l; i--) { f = s * e[i]; b = c * e[i]; e[i + 1] = (r = pythag(f, g)); if (r == 0.0) { d[i + 1] -= p; e[m] = 0.0; break; } s = f / r; c = g / r; g = d[i + 1] - p; r = (d[i] - g) * s + 2.0 * c * b; d[i + 1] = g + (p = s * r); g = c * r - b; for (k = 0; k < n; k++) { f = z[k][i + 1]; z[k][i + 1] = s * z[k][i] + c * f; z[k][i] = c * z[k][i] - s * f; } } if (r == 0.0 && i >= l) continue; d[l] -= p; e[l] = g; e[m] = 0.0; } } while (m != l); } } /* computes only eigenvalues, not the eigenvectors */ void tqli4vals(double *d, double *e, double **z) { int m, l, iter, i; double s, r, p, g, f, dd, c, b; int n = 4; for (i = 1; i < n; i++) e[i - 1] = e[i]; e[n - 1] = 0.0; for (l = 0; l < n; l++) { iter = 0; do { for (m = l; m < n - 1; m++) { dd = fabs(d[m]) + fabs(d[m + 1]); if (fabs(e[m]) + dd == dd) break; } if (m != l) { if (iter++ == 300) { fprintf(stderr, "\n ERROR: Too many iterations in tqli() from eigen4.c \n"); exit(EXIT_FAILURE); } g = (d[l + 1] - d[l]) / (2.0 * e[l]); r = pythag(g, 1.0); g = d[m] - d[l] + e[l] / (g + SIGN(r, g)); s = c = 1.0; p = 0.0; for (i = m - 1; i >= l; i--) { f = s * e[i]; b = c * e[i]; e[i + 1] = (r = pythag(f, g)); if (r == 0.0) { d[i + 1] -= p; e[m] = 0.0; break; } s = f / r; c = g / r; g = d[i + 1] - p; r = (d[i] - g) * s + 2.0 * c * b; d[i + 1] = g + (p = s * r); g = c * r - b; } if (r == 0.0 && i >= l) continue; d[l] -= p; e[l] = g; e[m] = 0.0; } } while (m != l); } } /* Computes all eigenvalues and eigenvectors of a real symmetric matrix a[n][n]. On output, elements of a above the diagonal are destroyed (i.e. The matrix a gets trashed. If you need to keep the values of a, call jacobi with a copy of a). d[n] returns the eigenvalues of a. v[n][n] is a matrix whose columns contain, on output, the normalized eigenvectors of a. eigen4() uses only lower left half of matrix, whereas jacobi4() needs upper right (at least) Loosely adapted from Numerical Recipes in C. */ void jacobi4(double **a, double *d, double **v) { int i, j, k, m, nrot; double theta, tau, t, sm, s, h, g, c; double b[4], z[4]; int n = 4; for (i = 0; i < n; i++) { for (j = 0; j < n; j++) v[i][j] = 0.0; v[i][i] = 1.0; } for (i = 0; i < n; i++) { b[i] = d[i] = a[i][i]; z[i] = 0.0; } nrot = 0; for (i = 0; i < 60; i++) { sm = 0.0; for (j = 0; j < 3; j++) { for (k = j + 1; k < 4; k++) sm += fabs(a[j][k]); } if (sm == 0.0) return; for (j = 0; j < 3; j++) { for (k = j + 1; k < 4; k++) { if (fabs(a[j][k]) > 0.0) { h = d[k] - d[j]; g = 100.0 * fabs(a[j][k]); if ((fabs(h) + g) == fabs(h)) { t = (a[j][k]) / h; } else { theta = 0.5 * h / (a[j][k]); t = 1.0 / (fabs(theta) + sqrt(1.0 + theta * theta)); if (theta < 0.0) t = -t; } c = 1.0 / sqrt(1 + t * t); s = t * c; tau = s / (1.0 + c); h = t * a[j][k]; z[j] -= h; z[k] += h; d[j] -= h; d[k] += h; a[j][k] = 0.0; for (m = 0; m < j; m++) rotate(a, s, tau, m, j, m, k); for (m = j + 1; m < k; m++) rotate(a, s, tau, j, m, m, k); for (m = k + 1; m < n; m++) rotate(a, s, tau, j, m, k, m); for (m = 0; m < n; m++) rotate(v, s, tau, m, j, m, k); ++nrot; } } } for (j = 0; j < 4; j++) { b[j] += z[j]; d[j] = b[j]; z[j] = 0.0; } } printf("\n ERROR: Too many iterations (more than %d) in routine jacobi() \n", nrot); exit(EXIT_FAILURE); } #define ROTATE(a, i, j, k, l) \ {\ g = a[i][j];\ h = a[k][l];\ a[i][j] -= s * (h + g * theta);\ a[k][l] += s * (g - h * theta);\ } /* Symmetric Schur decomposition for a Jacobi 2x2 sub-matrix. Adapted from Golub and Van Loan _Matrix Computations_ 3rd 1996 Johns Hopkins. Algorithm 8.4.2, Section 8.4 "Jacobi Methods", pp. 426-428. Eigenvalue accumulation based on _Numerical Recipes_ 2nd 1992 jacobi() Section 11.1, pp. 462-469. */ void SymSchur2(double **a, const int j, const int k, double *z, double *d, double *s, double *theta) { double ajk = a[j][k]; double h = d[k] - d[j]; double tau = 0.5 * h / ajk; double c, t; if (tau >= 0.0) t = 1.0 / (tau + sqrt(1.0 + tau * tau)); else t = -1.0 / (-tau + sqrt(1.0 + tau * tau)); c = 1.0 / sqrt(1.0 + t * t); *s = t * c; *theta = *s / (1.0 + c); h = t * ajk; z[j] -= h; z[k] += h; d[j] -= h; d[k] += h; a[j][k] = 0.0; } /* Computes all eigenvalues and eigenvectors of a real symmetric matrix a[3][3] using the classical Jacobi algorithm which chooses the largest off-diagonal element to annihilate. For 3x3 this is more efficient than the cyclic Jacobi. On output, elements of a above the diagonal are destroyed (i.e. The matrix a gets trashed. If you need to keep the values of a, call jacobi with a copy of a). d[3] returns the eigenvalues of a. v[3][3] is a matrix whose rows contain, on output, the normalized eigenvectors of a. Adapted from Golub and Van Loan _Matrix Computations_ 3rd 1996 Johns Hopkins. Algorithms 8.4.1 and 8.4.2, Section 8.4 "Jacobi Methods", pp. 426-429. Eigenvalue accumulation based on _Numerical Recipes_ 2nd 1992 jacobi() Section 11.1, pp. 462-469. Puts eigenvectors in rows of v (unlike NR routine where in columns) */ int jacobi3(double **a, double *d, double **v, double tol) { int i, j, k, m, nrot, maxj, maxk; double theta, s, ajk, eps, offA; double b[3], z[3], largest; /* double g; */ /* V = I_3 */ for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) v[i][j] = 0.0; v[i][i] = 1.0; b[i] = d[i] = a[i][i]; z[i] = 0.0; } eps = tol * tol * (b[0] + b[1] + b[2]); /* calc Frobenius norm^2 of off-diagonal elements */ offA = 0.0; for (j = 0; j < 2; j++) for (k = j+1; k < 3; k++) offA += a[j][k] * a[j][k]; nrot = 0; while (offA > eps) { maxj = 0; maxk = 1; largest = -DBL_MAX; for (j = 0; j < 3; ++j) { for (k = j+1; k < 3; ++k) { if (largest < fabs(a[j][k]) && j != k) { largest = fabs(a[j][k]); maxj = j; maxk = k; } } } j = maxj; k = maxk; ajk = a[j][k]; if (ajk * ajk > eps) { /* 2x2 symmetric Schur decomposition */ SymSchur2(a, j, k, z, d, &s, &theta); /* update the A matrix by Jacobi/Givens rotation: A = J' A J */ for (m = 0; m < j; m++) rotate(a, s, theta, m, j, m, k); for (m = j + 1; m < k; m++) rotate(a, s, theta, j, m, m, k); for (m = k + 1; m < 3; m++) rotate(a, s, theta, j, m, k, m); for (m = 0; m < 3; m++) rotate(v, s, theta, j, m, k, m); /* to put evecs in cols, m,j,m,k */ ++nrot; } for (j = 0; j < 3; j++) { b[j] += z[j]; d[j] = b[j]; z[j] = 0.0; } /* calc norm of off-diagonal elements */ offA = 0.0; for (j = 0; j < 2; j++) for (k = j+1; k < 3; k++) offA += a[j][k] * a[j][k]; } return(nrot); } /* Computes all eigenvalues and eigenvectors of a real symmetric matrix a[3][3] using the cyclic Jacobi algorithm which marches through the off-diagonal elements and annihilates them. For 3x3 nearly as efficient as the cyclic Jacobi. On output, elements of a above the diagonal are destroyed (i.e. The matrix a gets trashed. If you need to keep the values of a, call jacobi with a copy of a). d[3] returns the eigenvalues of a. v[3][3] is a matrix whose rows contain, on output, the normalized eigenvectors of a. Adapted from Golub and Van Loan _Matrix Computations_ 3rd 1996 Johns Hopkins. Algorithms 8.4.1 and 8.4.3, Section 8.4 "Jacobi Methods", pp. 426-430. Eigenvalue accumulation based on _Numerical Recipes_ 2nd 1992 jacobi() Section 11.1, pp. 462-469. Puts eigenvectors in rows of v (unlike NR routine where in columns) */ int jacobi3_cyc(double **a, double *d, double **v, double tol) { int i, j, k, m, nrot; double tau, theta, t, s, h, c, ajk, eps, offA; double b[3], z[3]; /* double g; */ /* V = I_3 */ for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) v[i][j] = 0.0; v[i][i] = 1.0; b[i] = d[i] = a[i][i]; z[i] = 0.0; } eps = tol * tol * (b[0] + b[1] + b[2]); /* calc Frobenius norm^2 of off-diagonal elements */ offA = 0.0; for (j = 0; j < 2; j++) for (k = j+1; k < 3; k++) offA += a[j][k] * a[j][k]; nrot = 0; while (offA > eps) { for (j = 0; j < 2; j++) { for (k = j+1; k < 3; k++) { ajk = a[j][k]; if (ajk * ajk > eps) { /* 2x2 symmetric Schur decomposition */ h = d[k] - d[j]; tau = 0.5 * h / ajk; if (tau >= 0.0) t = 1.0 / (tau + sqrt(1.0 + tau * tau)); else t = -1.0 / (-tau + sqrt(1.0 + tau * tau)); c = 1.0 / sqrt(1.0 + t * t); s = t * c; theta = s / (1.0 + c); h = t * ajk; z[j] -= h; z[k] += h; d[j] -= h; d[k] += h; a[j][k] = 0.0; /* update the A matrix by Jacobi/Givens rotation: A = J' A J */ for (m = 0; m < j; m++) rotate(a, s, theta, m, j, m, k); for (m = j + 1; m < k; m++) rotate(a, s, theta, j, m, m, k); for (m = k + 1; m < 3; m++) rotate(a, s, theta, j, m, k, m); for (m = 0; m < 3; m++) rotate(v, s, theta, j, m, k, m); /* to put evecs in cols, m,j,m,k */ ++nrot; } } } for (j = 0; j < 3; j++) { b[j] += z[j]; d[j] = b[j]; z[j] = 0.0; } /* calc norm of off-diagonal elements */ offA = 0.0; for (j = 0; j < 2; j++) for (k = j+1; k < 3; k++) offA += a[j][k] * a[j][k]; } return(nrot); } void rotate(double **a, double s, double theta, int i, int j, int k, int l) { double g = a[i][j]; double h = a[k][l]; a[i][j] -= s * (h + g * theta); a[k][l] += s * (g - h * theta); } /* Calculates the Moore-Penrose pseudoinverse of a symmetric matrix (if necessary). Returns the condition number of the matrix. */ double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol) { double cond; int i, j, k; double **tmpmat = MatAlloc(n, n); memcpy(tmpmat[0], mat[0], n * n * sizeof(double)); //DSYEV(&jobz_v, &uplo_u, &n, &evecs[0][0], &n, evals, work, &lwork, &info); EigenGSLDest(tmpmat, n, evals, evecs, 0); cond = evals[n-1] / evals[0]; for (i = 0; i < n; ++i) { if (evals[i] > tol) evals[i] = 1.0 / evals[i]; else evals[i] = 0.0; } memset(invmat[0], 0, n * n * sizeof(double)); for (i = 0; i < n; ++i) for (j = 0; j <= i; ++j) for (k = 0; k < n; ++k) invmat[i][j] += (evecs[i][k] * evals[k] * evecs[j][k]); for (i = 0; i < n; ++i) for (j = i + 1; j < n; ++j) invmat[i][j] = invmat[j][i]; MatDestroy(&tmpmat); return(cond); } /* Entire decomposition, evals and evecs */ /* eigensym evals are small to large */ /* Symmetric matrix decomposition, using LAPACK dsyev Obviously it doesn't matter if you pass the matrix or its transpose; however, LAPACK matrix ordering is FORTRAN-style, not C, so the eigenvectors need to be transposed. */ void eigensym(const double **mat, double *evals, double **evecs, int n) { EigenGSL((double **) mat, n, evals, evecs, 0); } /* Entire decomposition, evals and evecs */ /* eigensym evals are small to large */ /* exactly the same as eigensym above, but work space is passed */ /* void */ /* eigensym2(const double **mat, double *evals, double **evecs, int n, double *work) */ /* { */ /* int info = 0; */ /* char jobz_v = 'V', uplo_u = 'U'; */ /* int lwork = n * n; */ /* double tmp; */ /* int i, j; */ /* */ /* memcpy(&evecs[0][0], &mat[0][0], n * n * sizeof(double)); */ /* DSYEV(&jobz_v, &uplo_u, &n, &evecs[0][0], &n, evals, work, &lwork, &info); */ /* */ /* for (i = 0; i < n; ++i) */ /* { */ /* for (j = 0; j < i; ++j) */ /* { */ /* tmp = evecs[i][j]; */ /* evecs[i][j] = evecs[j][i]; */ /* evecs[j][i] = tmp; */ /* } */ /* } */ /* } */ void eigenvalsym(const double **mat, double *evals, double **evecs, int n) { EigenvalsGSL((double **) mat, n, evals); } /* void */ /* eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work) */ /* { */ /* int info = 0; */ /* char jobz_v = 'N', uplo_u = 'U'; */ /* int lwork = n * n; */ /* */ /* memcpy(&evecs[0][0], &mat[0][0], n * n * sizeof(double)); */ /* DSYEV(&jobz_v, &uplo_u, &n, &evecs[0][0], &n, evals, work, &lwork, &info); */ /* } */ #define CUTOFF 15 #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) double tempd; #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd static void myswapd(double *x, double *y) { double tempd; tempd = *x; *x = *y; *y = tempd; } static void myswapdd(double **x, double **y) { double *tempd; tempd = *x; *x = *y; *y = tempd; } static void partial_eigen_quicksort(double *array1, double **array2, int lower, int upper) { int i, j, random_index; double pivot; if (upper - lower > CUTOFF) { myswapd(&array1[lower], &array1[(upper+lower)/2]); myswapdd(&array2[lower], &array2[(upper+lower)/2]); i = lower; j = upper + 1; /* pivot = array1[lower]; */ srand(time(NULL)); random_index = (int) ( (double)(upper - lower) * (double) rand() / (double) RAND_MAX ) + lower; pivot = array1[random_index]; while (1) { do { ++i; } while (LT(array1[i], pivot)); do { --j; } while (GT(array1[j], pivot)); if (j > i) { myswapd(&array1[i], &array1[j]); myswapdd(&array2[i], &array2[j]); } else { break; } } myswapd(&array1[lower], &array1[j]); myswapdd(&array2[lower], &array2[j]); partial_eigen_quicksort(array1, array2, lower, j - 1); partial_eigen_quicksort(array1, array2, i, upper); } } static void eigen_insort(double *array1, double **array2, int len) { int i, j; double temp1; double *temp2; for (i = 1; i < len; ++i) { j = i; temp1 = array1[j]; temp2 = array2[j]; while ((j > 0) && GT(array1[j-1], temp1)) { array1[j] = array1[j-1]; array2[j] = array2[j-1]; --j; } array1[j] = temp1; array2[j] = temp2; } } void transevecs(double **mat, int len) { int i, j; double tmp; for (i = 0; i < len; ++i) { for (j = 0; j < i; ++j) { tmp = mat[i][j]; mat[i][j] = mat[j][i]; mat[j][i] = tmp; } } } void eigen_quicksort(double *evals, double **evecs, int len) { double *tmpvals; tmpvals = malloc((len+1) * sizeof(double)); memcpy(tmpvals, evals, len * sizeof(double)); tmpvals[len] = DBL_MAX; partial_eigen_quicksort(tmpvals, evecs, 0, len - 1); eigen_insort(tmpvals, evecs, len); memcpy(evals, tmpvals, len * sizeof(double)); free(tmpvals); } /* Calculates A = LDL^t, where L is a matrix of right eigenvectors and D is a diagonal matrix of eigenvalues, in one fell swoop. Except here the eigenvalues are delivered as a 1 x n vector. */ /* void */ /* EigenReconSym(double **mat, const double **evecs, const double *evals, const int n) */ /* { */ /* int i, j, k; */ /* */ /* for (i = 0; i < n; ++i) */ /* { */ /* for (j = 0; j < n; ++j) */ /* { */ /* mat[i][j] = 0.0; */ /* for (k = 0; k < n; ++k) */ /* mat[i][j] += (evecs[k][i] * evals[k] * evecs[k][j]); */ /* } */ /* } */ /* } */ /* Calculates A = LDL^t, where L is a matrix of right eigenvectors and D is a diagonal matrix of eigenvalues, in one fell swoop. Except here the eigenvalues are delivered as a 1 x n vector. */ /* This function is consistent with eigensym() above - 2006-05-10 */ void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n) { int i, j, k; /* (i x k)(k x j) = (i x j) */ for (i = 0; i < n; ++i) { for (j = 0; j < n; ++j) { mat[i][j] = 0.0; for (k = 0; k < n; ++k) mat[i][j] += (evecs[i][k] * evals[k] * evecs[j][k]); } } } theseus_src/libdltmath/eigen.h000644 000765 000765 00000005551 12153671503 020112 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort3b(double **eigenvectors, double *eigenvalues); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif theseus_src/libdltmath/eigen_gsl.c000644 000765 000765 00000016355 12153671503 020756 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2010 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include #include #include "DLTmath.h" /* Calculate eigenvalues of a square, symmetric, real matrix, using GSL. Eigenvalues are returned in ascending order, smallest first. Pointer *eval must be allocated. Input matrix **cov is NOT perturbed. */ void EigenvalsGSL(double **mat, const int dim, double *eval) { double *mat_cpy = NULL; mat_cpy = malloc(dim * dim * sizeof(double)); memcpy(mat_cpy, &mat[0][0], dim * dim * sizeof(double)); gsl_matrix_view m = gsl_matrix_view_array(mat_cpy, dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symm_workspace *w = gsl_eigen_symm_alloc(dim); gsl_eigen_symm(&m.matrix, &evalv.vector, w); gsl_sort_vector(&evalv.vector); gsl_eigen_symm_free(w); free(mat_cpy); } /* This one destroys half of the input matrix **mat */ void EigenvalsGSLDest(double **mat, const int dim, double *eval) { gsl_matrix_view m = gsl_matrix_view_array(mat[0], dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symm_workspace *w = gsl_eigen_symm_alloc(dim); gsl_eigen_symm(&m.matrix, &evalv.vector, w); gsl_eigen_symm_free(w); } /* gsl_eigen_symmv() This function computes the eigenvalues and eigenvectors of the real symmetric matrix A. Additional workspace of the appropriate size must be provided in w. The diagonal and lower triangular part of A are destroyed during the computation, but the strict upper triangular part is not referenced. The eigenvalues are stored in the vector eval and are unordered. The corresponding eigenvectors are stored in the columns of the matrix evec. For example, the eigenvector in the first column corresponds to the first eigenvalue. The eigenvectors are guaranteed to be mutually orthogonal and normalised to unit magnitude. */ void EigenGSL(double **mat, const int dim, double *eval, double **evec, int order) { double *mat_cpy = NULL; mat_cpy = malloc(dim * dim * sizeof(double)); memcpy(mat_cpy, &mat[0][0], dim * dim * sizeof(double)); gsl_matrix_view m = gsl_matrix_view_array(mat_cpy, dim, dim); gsl_matrix_view v = gsl_matrix_view_array(evec[0], dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symmv_workspace *w = gsl_eigen_symmv_alloc(dim); gsl_eigen_symmv(&m.matrix, &evalv.vector, &v.matrix, w); if (order == 0) gsl_eigen_symmv_sort(&evalv.vector, &v.matrix, GSL_EIGEN_SORT_VAL_ASC); else if (order == 1) gsl_eigen_symmv_sort(&evalv.vector, &v.matrix, GSL_EIGEN_SORT_VAL_DESC); gsl_eigen_symmv_free(w); free(mat_cpy); } /* This one destroys half of the input matrix **mat */ void EigenGSLDest(double **mat, const int dim, double *eval, double **evec, int order) { gsl_matrix_view m = gsl_matrix_view_array(mat[0], dim, dim); gsl_matrix_view v = gsl_matrix_view_array(evec[0], dim, dim); gsl_vector_view evalv = gsl_vector_view_array(eval, dim); gsl_eigen_symmv_workspace *w = gsl_eigen_symmv_alloc(dim); gsl_eigen_symmv(&m.matrix, &evalv.vector, &v.matrix, w); if (order == 0) gsl_eigen_symmv_sort(&evalv.vector, &v.matrix, GSL_EIGEN_SORT_VAL_ASC); else if (order == 1) gsl_eigen_symmv_sort(&evalv.vector, &v.matrix, GSL_EIGEN_SORT_VAL_DESC); gsl_eigen_symmv_free(w); } void svdGSLDest(double **A, const int dim, double *singval, double **V) { gsl_matrix_view a = gsl_matrix_view_array(A[0], dim, dim); gsl_matrix_view v = gsl_matrix_view_array(V[0], dim, dim); gsl_vector_view singv = gsl_vector_view_array(singval, dim); gsl_vector *work = gsl_vector_alloc(dim); gsl_linalg_SV_decomp(&a.matrix, &v.matrix, &singv.vector, work); gsl_vector_free(work); } void CholeskyGSLDest(double **A, const int dim) { gsl_matrix_view a = gsl_matrix_view_array(A[0], dim, dim); gsl_linalg_cholesky_decomp(&a.matrix); } /* static void */ /* write_C_mat(const double **mat, const int dim, int precision, int wrap) */ /* { */ /* int i, j; */ /* */ /* if (wrap == 0) */ /* wrap = 5; */ /* */ /* if (precision == 0) */ /* precision = 6; */ /* */ /* printf("\n\nstatic double mat[%d][%d] = \n{\n", dim, dim); */ /* */ /* for (i = 0; i < dim; ++i) */ /* { */ /* printf(" {"); */ /* for (j = 0; j < dim; ++j) */ /* { */ /* if (j < dim - 1) */ /* printf("% *.*f, ", precision + 1, precision, mat[i][j]); */ /* else */ /* printf("% *.*f", precision + 1, precision, mat[i][j]); */ /* */ /* if ((j+1) % wrap == 0 && j != dim - 1) */ /* printf(" \n"); */ /* } */ /* */ /* if (i != dim - 1) */ /* printf("},\n"); */ /* else */ /* printf("}\n"); */ /* } */ /* printf("};\n\n"); */ /* fflush(NULL); */ /* } */ /* Calculates the Moore-Penrose pseudoinverse of a symmetric, square matrix. Uses GSL to do the singular value decomposition inmat = U S V^T . Then constructs the pseudoinverse by V S^-1 U^T . Note that here S^-1 is the inverse of only the nonzero elements of S. Also note that GSL returns V and not V^T (unlike LAPACK), so we have to account for that in the matrix multiplication, since U & V are asymmetric in general. */ void PseudoinvSymGSL(double **inmat, double **outmat, int n, double tol) { double **u = MatAlloc(n, n); double **v = MatAlloc(n, n); double *s = malloc(n * sizeof(double)); int i, j, k; memcpy(u[0], inmat[0], n * n * sizeof(double)); svdGSLDest(u, n, s, v); /* write_C_mat((const double **) u, n, 5, 10); */ /* write_C_mat((const double **) v, n, 5, 10); */ for (i = 0; i < n; ++i) { if (s[i] > tol) s[i] = 1.0 / s[i]; else s[i] = 0.0; } for (i = 0; i < n; ++i) for (j = 0; j < n; ++j) outmat[i][j] = 0.0; /* (i x k)(k x j) = (i x j) */ for (i = 0; i < n; ++i) for (j = 0; j < n; ++j) for (k = 0; k < n; ++k) outmat[i][j] += (v[i][k] * s[k] * u[j][k]); /* write_C_mat((const double **) outmat, n, 5, 10); */ free(s); MatDestroy(&u); MatDestroy(&v); } theseus_src/libdltmath/eigen_gsl.h000644 000765 000765 00000002637 12153671503 020761 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2010 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef EIGEN_GSL_SEEN #define EIGEN_GSL_SEEN void EigenvalsGSL(double **mat, const int dim, double *eval); void EigenvalsGSLDest(double **mat, const int dim, double *eval); void EigenGSL(double **mat, const int dim, double *eval, double **evec, int order); void EigenGSLDest(double **mat, const int dim, double *eval, double **evec, int order); void svdGSLDest(double **A, const int dim, double *singval, double **V); void CholeskyGSLDest(double **A, const int dim); void PseudoinvSymGSL(double **inmat, double **outmat, int n, double tol); #endif theseus_src/libdltmath/integrate.c000644 000765 000765 00000026162 12153671503 021001 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include "integrate.h" /* WARNING: this integration is not very precise (see EPS below) */ #define EPS 1.0e-7 #define JMAX 20 double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n) { double x, tnm, sum, del, val; static double s; int it, j; if (n == 1) { return (s = 0.5 * (b - a) * (func(a, param1, param2) + func(b, param1, param2))); } else { for (it = 1, j = 1; j < n-1; ++j) it <<= 1; /* SCREAMD(it); */ tnm = it; del = (b - a) / tnm; x = a + 0.5 * del; sum = 0.0; for (j = 1; j <= it; j++, x += del) { val = func(x, param1, param2); /* printf("\n--> %12.6f ", val); */ sum += val; } s = 0.5 * (s + (b - a) * sum / tnm); return (s); } } double integrate_qsimp(double (*func)(double a, double param1, double param2), double param1, double param2, double a, double b) { int j; double s, st, ost = 0.0, os = 0.0; for (j = 1; j <= JMAX; ++j) { st = trapzd(func, param1, param2, a, b, j); s = (4.0 * st - ost) / 3.0; /* if (j > 5) */ /* { */ if ((fabs(s - os) < EPS * fabs(os)) || (s == 0.0 && os == 0.0)) { /* SCREAMD(j); */ return (s); } /* } */ os = s; ost = st; } fprintf(stderr, "\n ERROR303: Too many iterations in routine qsimp "); /* exit (EXIT_FAILURE); */ return (s); } #undef EPS #undef JMAX /*//////////////////////////////////////////////////////////////////////////////// // File: rombergs_method.c // // Routines: // // Rombergs_Integration_Method // ////////////////////////////////////////////////////////////////////////////////*/ #include /* // required for fabs() */ static const double richardson[] = { 3.333333333333333333e-01, 6.666666666666666667e-02, 1.587301587301587302e-02, 3.921568627450980392e-03, 9.775171065493646139e-04, 2.442002442002442002e-04, 6.103888176768601599e-05, 1.525902189669642176e-05, 3.814711817595739730e-06, 9.536752259018191355e-07, 2.384186359449949133e-07, 5.960464832810451556e-08, 1.490116141589226448e-08, 3.725290312339701922e-09, 9.313225754828402544e-10, 2.328306437080797376e-10, 5.820766091685553902e-11, 1.455191522857861004e-11, 3.637978807104947841e-12, 9.094947017737554185e-13, 2.273736754432837583e-13, 5.684341886081124604e-14, 1.421085471520220567e-14, 3.552713678800513551e-15, 8.881784197001260212e-16, 2.220446049250313574e-16 }; #define MAX_COLUMNS 1+sizeof(richardson)/sizeof(richardson[0]) #define max(x,y) ( (x) < (y) ? (y) : (x) ) #define min(x,y) ( (x) < (y) ? (x) : (y) ) /* //////////////////////////////////////////////////////////////////////////////// */ /* // double Rombergs_Integration_Method( double a, double h, double tolerance, // */ /* // int max_cols, double (*f)(double), int *err ); // */ /* // // */ /* // Description: // */ /* // If T(f,h,a,b) is the result of applying the trapezoidal rule to approx- // */ /* // imating the integral of f(x) on [a,b] using subintervals of length h, // */ /* // then if I(f,a,b) is the integral of f(x) on [a,b], then // */ /* // I(f,a,b) = lim T(f,h,a,b) // */ /* // where the limit is taken as h approaches 0. // */ /* // The classical Romberg method applies Richardson Extrapolation to the // */ /* // limit of the sequence T(f,h,a,b), T(f,h/2,a,b), T(f,h/4,a,b), ... , // */ /* // in which the limit is approached by successively deleting error terms // */ /* // in the Euler-MacLaurin summation formula. // */ /* // // */ /* // Arguments: // */ /* // double a The lower limit of the integration interval. // */ /* // double h The length of the interval of integration, h > 0. // */ /* // The upper limit of integration is a + h. // */ /* // double tolerance The acceptable error estimate of the integral. // */ /* // Iteration stops when the magnitude of the change of // */ /* // the extrapolated estimate falls below the tolerance. // */ /* // int max_cols The maximum number of columns to be used in the // */ /* // Romberg method. This corresponds to a minimum // */ /* // integration subinterval of length 1/2^max_cols * h. // */ /* // double *f Pointer to the integrand, a function of a single // */ /* // variable of type double. // */ /* // int *err 0 if the extrapolated error estimate falls below the // */ /* // tolerance; -1 if the extrapolated error estimate is // */ /* // greater than the tolerance and the number of columns // */ /* // is max_cols. // */ /* // // */ /* // Return Values: // */ /* // The integral of f(x) from a to a + h. // */ /* // // */ /* //////////////////////////////////////////////////////////////////////////////// */ /* // // */ double romberg_int(double a, double h, double tolerance, int max_cols, double (*f) (double), int *err) { double upper_limit = a + h; //upper limit of integration double dt[MAX_COLUMNS]; //dt[i] is the last element in column i. double integral = 0.5 * ((*f) (a) + (*f) (a + h)); double x, old_h, delta = 0.0; int j, k; /* // Initialize err and the first column, dt[0], to the numerical estimate // */ /* // of the integral using the trapezoidal rule with a step size of h. // */ *err = 0; dt[0] = 0.5 * h * ((*f) (a) + (*f) (a + h)); /* // For each possible succeeding column, halve the step size, calculate // */ /* // the composite trapezoidal rule using the new step size, and up date // */ /* // preceeding columns using Richardson extrapolation. // */ max_cols = min(max(max_cols, 0), MAX_COLUMNS); for (k = 1; k < max_cols; k++) { old_h = h; /* // Calculate T(f,h/2,a,b) using T(f,h,a,b) // */ h *= 0.5; integral = 0.0; for (x = a + h; x < upper_limit; x += old_h) integral += (*f) (x); integral = h * integral + 0.5 * dt[0]; /* // Calculate the Richardson Extrapolation to the limit // */ for (j = 0; j < k; j++) { delta = integral - dt[j]; dt[j] = integral; integral += richardson[j] * delta; } /* // If the magnitude of the change in the extrapolated estimate // */ /* // for the integral is less than the preassigned tolerance, // */ /* // return the estimate with err = 0. // */ if (fabs(delta) < tolerance) return (integral); /* // Store the current esimate in the kth column. // */ dt[k] = integral; } /* // The process didn't converge within the preassigned tolerance // */ /* // using the maximum number of columns designated. // */ /* // Return the current estimate of integral and set err = -1. // */ *err = -1; return (integral); } double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b) { double h = b - a; double upper_limit = a + h; //upper limit of integration double dt[MAX_COLUMNS]; //dt[i] is the last element in column i. double integral = 0.5 * ((*f)(a, p1, p2) + (*f)(a+h, p1, p2)); double x, old_h, delta = 0.0; int j, k; int max_cols = 5; double tolerance = 1e-8; /* // Initialize err and the first column, dt[0], to the numerical estimate // */ /* // of the integral using the trapezoidal rule with a step size of h. // */ dt[0] = 0.5 * h * ((*f)(a, p1, p2) + (*f)(a+h, p1, p2)); /* // For each possible succeeding column, halve the step size, calculate // */ /* // the composite trapezoidal rule using the new step size, and up date // */ /* // preceeding columns using Richardson extrapolation. // */ max_cols = min(max(max_cols, 0), MAX_COLUMNS); for (k = 1; k < max_cols; k++) { old_h = h; /* // Calculate T(f,h/2,a,b) using T(f,h,a,b) // */ h *= 0.5; integral = 0.0; for (x = a + h; x < upper_limit; x += old_h) integral += (*f)(x, p1, p2); integral = h * integral + 0.5 * dt[0]; /* // Calculate the Richardson Extrapolation to the limit // */ for (j = 0; j < k; j++) { delta = integral - dt[j]; dt[j] = integral; integral += richardson[j] * delta; } /* // If the magnitude of the change in the extrapolated estimate // */ /* // for the integral is less than the preassigned tolerance, // */ /* // return the estimate with err = 0. // */ if (fabs(delta) < tolerance) return (integral); /* // Store the current esimate in the kth column. // */ dt[k] = integral; } /* // The process didn't converge within the preassigned tolerance // */ /* // using the maximum number of columns designated. // */ /* // Return the current estimate of integral and set err = -1. // */ return (integral); } theseus_src/libdltmath/integrate.h000644 000765 000765 00000002450 12153671503 021000 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); #endif theseus_src/libdltmath/ludcmp.c000644 000765 000765 00000026077 12153671503 020310 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "ludcmp.h" #define TINY 1e-15 #define INV_PRECISION 1e-8 void matinv(double **a, double **outmat, int N, int *indx) { double d; int i, j, k, l; int tmpval; double *col = malloc(N * sizeof(double)); for (k = 0; k < N; k++) { for (l = 0; l < N; l++) { tmpval = (int) (a[k][l] / INV_PRECISION); a[k][l] = (double) tmpval * INV_PRECISION; } } ludcmp(a, N, indx, &d); /* Decompose the matrix just once */ for (j = 0; j < N; j++) /* Find inverse by columns */ { for (i = 0; i < N; i++) col[i] = 0.0; col[j] = 1.0; lubksb(a, N, indx, col); for (i = 0; i < N; i++) outmat[i][j] = col[i]; } free(col); } void ludcmp(double **a, int n, int *indx, double *d) { int i, imax = 0, j, k; double big, dum, sum, temp; double *vv; vv = malloc(n * sizeof(double)); if (!vv) { fprintf(stderr, "Error Allocating Vector Memory\n"); exit(EXIT_FAILURE); } *d = 1.0; for (i = 0; i < n; i++) { big = 0.0; for (j = 0; j < n; j++) { if ((temp = fabs(a[i][j])) > big) big = temp; } if (big == 0.0) { fprintf(stderr, "\nERROR: Singular Matrix in Routine ludcmp()\n"); for (j = 0; j < n; j++) printf(" %f ", a[i][j]); printf("/n"); /* exit(EXIT_FAILURE); */ } vv[i] = 1.0 / big; } for (j = 0; j < n; j++) { for (i = 0; i < j; i++) { sum = a[i][j]; for (k = 0; k < i; k++) sum -= a[i][k] * a[k][j]; a[i][j] = sum; } big = 0.0; for (i = j; i < n; i++) { sum = a[i][j]; for (k = 0; k < j; k++) sum -= a[i][k] * a[k][j]; a[i][j] = sum; if ((dum = vv[i] * fabs(sum)) >= big) { big = dum; imax = i; } } if (j != imax) { for (k = 0; k < n; k++) { dum = a[imax][k]; a[imax][k] = a[j][k]; a[j][k] = dum; } *d = -(*d); vv[imax] = vv[j]; } indx[j] = imax; if (a[j][j] == 0.0) a[j][j] = TINY; if (j != n - 1) { dum = 1.0 / a[j][j]; for (i = j + 1; i < n; i++) a[i][j] *= dum; } } free(vv); } void lubksb(double **a, int n, int *indx, double *b) { int i, ip, j, ii = -1; double sum; for (i = 0; i < n; i++) { ip = indx[i]; sum = b[ip]; b[ip] = b[i]; if (ii >= 0) for (j = ii; j < i; j++) sum -= a[i][j] * b[j]; else if (sum) ii = i; b[i] = sum; } for (i = n - 1; i >= 0; i--) { sum = b[i]; for (j = i + 1; j < n; j++) sum -= a[i][j] * b[j]; b[i] = sum / a[i][i]; } } /* Gaussian Elimination with Partial Pivoting (GEPP) */ #define N 5 #define SWAP(type,x,y) {type temp; temp=x; x=y; y=temp;} typedef double real; /* Gaussian Elimination with Partial Pivoting (GEPP): [ 1] For k in 1,...,N-1, do [2] to [10]: [ 2] Find the largest value |A(m,k)| in column k, for m in k,...,N [ 3] If A(m,k)==0, then print "A is singular" and stop. [ 4] If m==k, then go to [7]; else, do [5] and [6]: [ 5] For j in k,...,N, interchange A(m,j) and A(k,j) [ 6] Interchange b(m) and b(k) [ 7] For i in k+1,...,N, do [8] to [10]: [ 8] Replace A(i,k) with A(i,k)/A(k,k) [ 9] For j in k+1,...,N, replace A(i,j) with A(i,j)-A(i,k)*A(k,j) [10] Replace b(i) with b(i) - A(i,k)*b(k) [11] For k in N,...,1, do [12] and [13]: [12] For j in k+1,...,N, replace b(k) with b(k)-A(k,j)*b(j) [13] Replace b(k) with b(k)/A(k,k) */ void gepp(real A[N][N], real b[N]) { int i, j, k, m, mmax; real amax; /* FORWARD ELIMINATION */ for (k = 0; k < N - 1; k++) { /* Find the largest value |A(m,k)| in column k, for m in k,...,N */ amax = fabs(A[k][k]); mmax = k; for (m = k + 1; m < N; m++) if (amax < fabs(A[m][k])) { amax = fabs(A[m][k]); mmax = m; } if (amax == 0) { fprintf(stderr, "Matrix A is singular (at k=%d).\n", k); exit(EXIT_FAILURE); } /* Pivot, or interchange, if necessary */ if (mmax != k) { for (j = k; j < N; j++) SWAP(real, A[mmax][j], A[k][j]); SWAP(real, b[mmax], b[k]); } for (i = k + 1; i < N; i++) { A[i][k] /= A[k][k]; for (j = k + 1; j < N; j++) A[i][j] -= A[i][k] * A[k][j]; b[i] -= A[i][k] * b[k]; } } /* BACK SUBSTITUTION */ for (k = N - 1; k >= 0; k--) { for (j = k + 1; j < N; j++) b[k] -= A[k][j] * b[j]; b[k] /= A[k][k]; } return; } /* Matrix Inversion with Partial Pivoting (MIPP): [ 0'] Initialize B(i,j)=0 except that B(i,i)=1 for i in 1,...,N [ 1 ] For k in 1,...,N-1, do [2] to [10']: [ 2 ] Find the largest value |A(m,k)| in column k, for m in k,...,N [ 3 ] If A(m,k)==0, then print "A is singular" and stop. [ 4 ] If m==k, then go to [7]; else, do [5] and [6]: [ 5 ] For j in k,...,N, interchange A(m,j) and A(k,j) [ 6'] For j in k,...,N, interchange B(m,j) and B(k,j) [ 7 ] For i in k+1,...,N, do [8] to [10']: [ 8 ] Replace A(i,k) with A(i,k)/A(k,k) [ 9 ] For j in k+1,...,N, replace A(i,j) with A(i,j)-A(i,k)*A(k,j) [10'] For j in 1,...,N, replace B(i,j) with B(i,j)-A(i,k)*B(k,j) [11 ] For k in N,...,1, do [12'] to [14']: [12'] For n in 1,...,N, do [13'] and [14'] [13'] For j in k+1,...,N, replace B(k,n) with B(k,n)-A(k,j)*B(j,n) [14'] Replace B(k,n) with B(k,n)/A(k,k) */ void mipp(real A[N][N], real B[N][N]) { int i, j, k, m, n, mmax; real amax; /* INITIALIZE B */ for (i = 0; i < N; i++) for (j = 0; j < N; j++) B[i][j] = (i == j ? 1 : 0); /* FORWARD ELIMINATION */ for (k = 0; k < N - 1; k++) { /* Find the largest value |A(m,k)| in column k, for m in k,...,N */ amax = fabs(A[k][k]); mmax = k; for (m = k + 1; m < N; m++) if (amax < fabs(A[m][k])) { amax = fabs(A[m][k]); mmax = m; } if (amax == 0) { fprintf(stderr, "Matrix A is singular (at k=%d).\n", k); exit(EXIT_FAILURE); } /* Pivot, or interchange, if necessary */ if (mmax != k) { for (j = k; j < N; j++) SWAP(real, A[mmax][j], A[k][j]); for (j = 0; j < N; j++) SWAP(real, B[mmax][j], B[k][j]); } for (i = k + 1; i < N; i++) { A[i][k] /= A[k][k]; for (j = k + 1; j < N; j++) A[i][j] -= A[i][k] * A[k][j]; for (j = 0; j < N; j++) B[i][j] -= A[i][k] * B[k][j]; } } /* BACK SUBSTITUTION */ for (k = N - 1; k >= 0; k--) for (n = 0; n < N; n++) { for (j = k + 1; j < N; j++) B[k][n] -= A[k][j] * B[j][n]; B[k][n] /= A[k][k]; } return; } /* LU Decomposition with Partial Pivoting (LUPP) [0"] For k in 1,...,N, let pi(k)=k [1 ] For k in 1,...,N-1, do [2] to [9]: [2 ] Find the largest value |A(m,k)| in column k, for m in k,...,N [3 ] If A(m,k)==0, then print "A is singular" and stop. [4 ] If m==k, then go to [7]; else, do [5"] and [6"]: [5"] For j in 1,...,N, interchange A(m,j) and A(k,j) [6"] Interchange pi(m) and pi(k) [7 ] For i in k+1,...,N, do [8] and [9]: [8 ] Replace A(i,k) with A(i,k)/A(k,k) [9 ] For j in k+1,...,N, replace A(i,j) with A(i,j)-A(i,k)*A(k,j) */ void lupp(real A[N][N], int pi[N]) { int i, j, k, m, mmax; real amax; /* PERMUTATION INITIALIZATION: */ for (k = 0; k < N; k++) pi[k] = k; /* FORWARD ELIMINATION */ for (k = 0; k < N - 1; k++) { /* Find the largest value |A(m,k)| in column k, for m in k,...,N */ amax = fabs(A[k][k]); mmax = k; for (m = k + 1; m < N; m++) if (amax < fabs(A[m][k])) { amax = fabs(A[m][k]); mmax = m; } if (amax == 0) { fprintf(stderr, "Matrix A is singular (at k=%d).\n", k); exit(EXIT_FAILURE); } /* Pivot, or interchange, if necessary */ if (mmax != k) { for (j = 0; j < N; j++) SWAP(real, A[mmax][j], A[k][j]); SWAP(int, pi[mmax], pi[k]); } for (i = k + 1; i < N; i++) { A[i][k] /= A[k][k]; for (j = k + 1; j < N; j++) A[i][j] -= A[i][k] * A[k][j]; } } return; } /* Linear System Solution from LU and Pivoting Data (SSLU) [10] Permute b(1),...,b(N) to the order b(pi(1)),...,b(pi(N)) [11] For k in 1,...,N-1, do [12]: [12] For i in k+1,...,N, replace b(i) with b(i)-A(i,k)*b(k) [13] For k in N,...,1, do [14] and [15]: [14] For j in k+1,...,N, replace b(k) with b(k)-A(k,j)*b(j) [15] Replace b(k) with b(k)/A(k,k) */ void sslu(const real A[N][N], const int pi[N], real b[N]) { int i, j, k; real bp[N]; /* PRE-PIVOTING */ for (k = 0; k < N; k++) bp[k] = b[pi[k]]; for (k = 0; k < N; k++) b[k] = bp[k]; /* FORWARD REDUCTION */ for (k = 0; k < N - 1; k++) for (i = k + 1; i < N; i++) b[i] -= A[i][k] * b[k]; /* BACK SUBSTITUTION */ for (k = N - 1; k >= 0; k--) { for (j = k + 1; j < N; j++) b[k] -= A[k][j] * b[j]; b[k] /= A[k][k]; } return; } theseus_src/libdltmath/ludcmp.h000644 000765 000765 00000002036 12153671503 020302 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); theseus_src/libdltmath/Makefile000644 000765 000765 00000002740 12153671503 020307 0ustar00theobaltheobal000000 000000 include ../make.inc OBJECTS = ludcmp.o MatUtils.o Mat3Utils.o Mat4Utils.o VecUtils.o \ quicksort.o integrate.o \ eigen_gsl.o eigen.o MultivarGamma.o \ specfunc.o RegGamma.o libdistfit.a: $(OBJECTS) $(ARCH) $(ARCHFLAGS) libdltmath.a $(OBJECTS) $(RANLIB) libdltmath.a MultivarGamma.o: MultivarGamma.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c MultivarGamma.c ludcmp.o: ludcmp.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c ludcmp.c MatUtils.o: MatUtils.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c MatUtils.c Mat3Utils.o: Mat3Utils.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Mat3Utils.c Mat4Utils.o: Mat4Utils.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c Mat4Utils.c VecUtils.o: VecUtils.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c VecUtils.c myrandom.o: myrandom.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c myrandom.c quicksort.o: quicksort.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c quicksort.c statistics.o: statistics.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c statistics.c integrate.o: integrate.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c integrate.c specfunc.o: specfunc.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c specfunc.c RegGamma.o: RegGamma.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c RegGamma.c ncbi_math.o: ncbi_math.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c ncbi_math.c eigen_gsl.o: eigen_gsl.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c eigen_gsl.c eigen.o: eigen.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c eigen.c install: clean: rm -f $(OBJECTS) theseus_src/libdltmath/Mat3Utils.c000644 000765 000765 00000053222 12153671503 020641 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "eigen.h" #include "MatUtils.h" #include "Mat3Utils.h" void Mat3Print(double **matrix) { int i; printf("\n"); for (i = 0; i < 3; ++i) { printf(" [ % 14.8f % 14.8f % 14.8f ]\n", matrix[i][0], matrix[i][1], matrix[i][2]); } fflush(NULL); } double **Mat3Ident(double **matrix) { matrix[0][0] = matrix[1][1] = matrix[2][2] = 1.0; matrix[0][1] = matrix[0][2] = matrix[1][0] = matrix[1][2] = matrix[2][0] = matrix[2][1] = 0.0; return(matrix); } int Mat3Eq(const double **matrix1, const double **matrix2, const double precision) { if(fabs(matrix2[0][0] - matrix1[0][0]) < precision && fabs(matrix2[0][1] - matrix1[0][1]) < precision && fabs(matrix2[0][2] - matrix1[0][2]) < precision && fabs(matrix2[1][0] - matrix1[1][0]) < precision && fabs(matrix2[1][1] - matrix1[1][1]) < precision && fabs(matrix2[1][2] - matrix1[1][2]) < precision && fabs(matrix2[2][0] - matrix1[2][0]) < precision && fabs(matrix2[2][1] - matrix1[2][1]) < precision && fabs(matrix2[2][2] - matrix1[2][2]) < precision) return(1); else return(0); } /* check for the equivalence of two matrices based on the Frobenius norm criterion (more statistically justified than the above) */ int Mat3FrobEq(const double **mat1, const double **mat2, const double precision) { int i, j; double frobnorm, tmp; frobnorm = 0.0; for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { tmp = mat2[i][j] - mat1[i][j]; frobnorm += tmp * tmp; } } if (sqrt(frobnorm / 9.0) < precision) return(1); else return(0); } void Mat3Cpy(double **matrix2, const double **matrix1) { memcpy(&matrix2[0][0], &matrix1[0][0], 9 * sizeof(double)); } /* A x B = C */ void Mat3MultOp(double **C, const double **A, const double **B) { C[0][0] = A[0][0]*B[0][0] + A[0][1]*B[1][0] + A[0][2]*B[2][0]; C[1][0] = A[1][0]*B[0][0] + A[1][1]*B[1][0] + A[1][2]*B[2][0]; C[2][0] = A[2][0]*B[0][0] + A[2][1]*B[1][0] + A[2][2]*B[2][0]; C[0][1] = A[0][0]*B[0][1] + A[0][1]*B[1][1] + A[0][2]*B[2][1]; C[1][1] = A[1][0]*B[0][1] + A[1][1]*B[1][1] + A[1][2]*B[2][1]; C[2][1] = A[2][0]*B[0][1] + A[2][1]*B[1][1] + A[2][2]*B[2][1]; C[0][2] = A[0][0]*B[0][2] + A[0][1]*B[1][2] + A[0][2]*B[2][2]; C[1][2] = A[1][0]*B[0][2] + A[1][1]*B[1][2] + A[1][2]*B[2][2]; C[2][2] = A[2][0]*B[0][2] + A[2][1]*B[1][2] + A[2][2]*B[2][2]; } /* A = A B */ void Mat3MultIp(double **A, const double **B) { double C00, C10, C20, C01, C11, C21, C02, C12, C22; C00 = A[0][0]*B[0][0] + A[0][1]*B[1][0] + A[0][2]*B[2][0]; C10 = A[1][0]*B[0][0] + A[1][1]*B[1][0] + A[1][2]*B[2][0]; C20 = A[2][0]*B[0][0] + A[2][1]*B[1][0] + A[2][2]*B[2][0]; C01 = A[0][0]*B[0][1] + A[0][1]*B[1][1] + A[0][2]*B[2][1]; C11 = A[1][0]*B[0][1] + A[1][1]*B[1][1] + A[1][2]*B[2][1]; C21 = A[2][0]*B[0][1] + A[2][1]*B[1][1] + A[2][2]*B[2][1]; C02 = A[0][0]*B[0][2] + A[0][1]*B[1][2] + A[0][2]*B[2][2]; C12 = A[1][0]*B[0][2] + A[1][1]*B[1][2] + A[1][2]*B[2][2]; C22 = A[2][0]*B[0][2] + A[2][1]*B[1][2] + A[2][2]*B[2][2]; A[0][0] = C00; A[1][0] = C10; A[2][0] = C20; A[0][1] = C01; A[1][1] = C11; A[2][1] = C21; A[0][2] = C02; A[1][2] = C12; A[2][2] = C22; } /* C = USV, where S is diagonal */ void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V) { C[0][0] = (U[0][0] * S[0]) * V[0][0] + (U[0][1] * S[1]) * V[1][0] + (U[0][2] * S[2]) * V[2][0]; C[1][0] = (U[1][0] * S[0]) * V[0][0] + (U[1][1] * S[1]) * V[1][0] + (U[1][2] * S[2]) * V[2][0]; C[2][0] = (U[2][0] * S[0]) * V[0][0] + (U[2][1] * S[1]) * V[1][0] + (U[2][2] * S[2]) * V[2][0]; C[0][1] = (U[0][0] * S[0]) * V[0][1] + (U[0][1] * S[1]) * V[1][1] + (U[0][2] * S[2]) * V[2][1]; C[1][1] = (U[1][0] * S[0]) * V[0][1] + (U[1][1] * S[1]) * V[1][1] + (U[1][2] * S[2]) * V[2][1]; C[2][1] = (U[2][0] * S[0]) * V[0][1] + (U[2][1] * S[1]) * V[1][1] + (U[2][2] * S[2]) * V[2][1]; C[0][2] = (U[0][0] * S[0]) * V[0][2] + (U[0][1] * S[1]) * V[1][2] + (U[0][2] * S[2]) * V[2][2]; C[1][2] = (U[1][0] * S[0]) * V[0][2] + (U[1][1] * S[1]) * V[1][2] + (U[1][2] * S[2]) * V[2][2]; C[2][2] = (U[2][0] * S[0]) * V[0][2] + (U[2][1] * S[1]) * V[1][2] + (U[2][2] * S[2]) * V[2][2]; } /* B = A B */ void Mat3PreMultIp(const double **A, double **B) { double C00, C10, C20, C01, C11, C21, C02, C12, C22; C00 = B[0][0]*A[0][0] + B[0][1]*A[1][0] + B[0][2]*A[2][0]; C10 = B[1][0]*A[0][0] + B[1][1]*A[1][0] + B[1][2]*A[2][0]; C20 = B[2][0]*A[0][0] + B[2][1]*A[1][0] + B[2][2]*A[2][0]; C01 = B[0][0]*A[0][1] + B[0][1]*A[1][1] + B[0][2]*A[2][1]; C11 = B[1][0]*A[0][1] + B[1][1]*A[1][1] + B[1][2]*A[2][1]; C21 = B[2][0]*A[0][1] + B[2][1]*A[1][1] + B[2][2]*A[2][1]; C02 = B[0][0]*A[0][2] + B[0][1]*A[1][2] + B[0][2]*A[2][2]; C12 = B[1][0]*A[0][2] + B[1][1]*A[1][2] + B[1][2]*A[2][2]; C22 = B[2][0]*A[0][2] + B[2][1]*A[1][2] + B[2][2]*A[2][2]; B[0][0] = C00; B[1][0] = C10; B[2][0] = C20; B[0][1] = C01; B[1][1] = C11; B[2][1] = C21; B[0][2] = C02; B[1][2] = C12; B[2][2] = C22; } /* A x A = C */ void Mat3Sqr(double **C, const double **A) { C[0][0] = A[0][0]*A[0][0] + A[0][1]*A[1][0] + A[0][2]*A[2][0]; C[1][0] = A[1][0]*A[0][0] + A[1][1]*A[1][0] + A[1][2]*A[2][0]; C[2][0] = A[2][0]*A[0][0] + A[2][1]*A[1][0] + A[2][2]*A[2][0]; C[0][1] = A[0][0]*A[0][1] + A[0][1]*A[1][1] + A[0][2]*A[2][1]; C[1][1] = A[1][0]*A[0][1] + A[1][1]*A[1][1] + A[1][2]*A[2][1]; C[2][1] = A[2][0]*A[0][1] + A[2][1]*A[1][1] + A[2][2]*A[2][1]; C[0][2] = A[0][0]*A[0][2] + A[0][1]*A[1][2] + A[0][2]*A[2][2]; C[1][2] = A[1][0]*A[0][2] + A[1][1]*A[1][2] + A[1][2]*A[2][2]; C[2][2] = A[2][0]*A[0][2] + A[2][1]*A[1][2] + A[2][2]*A[2][2]; } /* A x ~A = C */ void Mat3SqrTrans2(double **C, const double **A) { C[0][0] = A[0][0]*A[0][0] + A[0][1]*A[0][1] + A[0][2]*A[0][2]; C[1][0] = A[1][0]*A[0][0] + A[1][1]*A[0][1] + A[1][2]*A[0][2]; C[2][0] = A[2][0]*A[0][0] + A[2][1]*A[0][1] + A[2][2]*A[0][2]; C[0][1] = A[0][0]*A[1][0] + A[0][1]*A[1][1] + A[0][2]*A[1][2]; C[1][1] = A[1][0]*A[1][0] + A[1][1]*A[1][1] + A[1][2]*A[1][2]; C[2][1] = A[2][0]*A[1][0] + A[2][1]*A[1][1] + A[2][2]*A[1][2]; C[0][2] = A[0][0]*A[2][0] + A[0][1]*A[2][1] + A[0][2]*A[2][2]; C[1][2] = A[1][0]*A[2][0] + A[1][1]*A[2][1] + A[1][2]*A[2][2]; C[2][2] = A[2][0]*A[2][0] + A[2][1]*A[2][1] + A[2][2]*A[2][2]; } /* ~A x A = C */ void Mat3SqrTrans1(double **C, const double **A) { C[0][0] = A[0][0]*A[0][0] + A[1][0]*A[1][0] + A[2][0]*A[2][0]; C[1][0] = A[0][1]*A[0][0] + A[1][1]*A[1][0] + A[2][1]*A[2][0]; C[2][0] = A[0][2]*A[0][0] + A[1][2]*A[1][0] + A[2][2]*A[2][0]; C[0][1] = A[0][0]*A[0][1] + A[1][0]*A[1][1] + A[2][0]*A[2][1]; C[1][1] = A[0][1]*A[0][1] + A[1][1]*A[1][1] + A[2][1]*A[2][1]; C[2][1] = A[0][2]*A[0][1] + A[1][2]*A[1][1] + A[2][2]*A[2][1]; C[0][2] = A[0][0]*A[0][2] + A[1][0]*A[1][2] + A[2][0]*A[2][2]; C[1][2] = A[0][1]*A[0][2] + A[1][1]*A[1][2] + A[2][1]*A[2][2]; C[2][2] = A[0][2]*A[0][2] + A[1][2]*A[1][2] + A[2][2]*A[2][2]; } /* ~A x ~A = C */ void Mat3TransSqr(double **C, const double **A) { C[0][0] = A[0][0]*A[0][0] + A[0][1]*A[1][0] + A[0][2]*A[2][0]; C[0][1] = A[1][0]*A[0][0] + A[1][1]*A[1][0] + A[1][2]*A[2][0]; C[0][2] = A[2][0]*A[0][0] + A[2][1]*A[1][0] + A[2][2]*A[2][0]; C[1][0] = A[0][0]*A[0][1] + A[0][1]*A[1][1] + A[0][2]*A[2][1]; C[1][1] = A[1][0]*A[0][1] + A[1][1]*A[1][1] + A[1][2]*A[2][1]; C[1][2] = A[2][0]*A[0][1] + A[2][1]*A[1][1] + A[2][2]*A[2][1]; C[2][0] = A[0][0]*A[0][2] + A[0][1]*A[1][2] + A[0][2]*A[2][2]; C[2][1] = A[1][0]*A[0][2] + A[1][1]*A[1][2] + A[1][2]*A[2][2]; C[2][2] = A[2][0]*A[0][2] + A[2][1]*A[1][2] + A[2][2]*A[2][2]; } /* ~A x B = C */ void Mat3MultTransA(double **C, const double **A, const double **B) { C[0][0] = A[0][0]*B[0][0] + A[1][0]*B[1][0] + A[2][0]*B[2][0]; C[1][0] = A[0][1]*B[0][0] + A[1][1]*B[1][0] + A[2][1]*B[2][0]; C[2][0] = A[0][2]*B[0][0] + A[1][2]*B[1][0] + A[2][2]*B[2][0]; C[0][1] = A[0][0]*B[0][1] + A[1][0]*B[1][1] + A[2][0]*B[2][1]; C[1][1] = A[0][1]*B[0][1] + A[1][1]*B[1][1] + A[2][1]*B[2][1]; C[2][1] = A[0][2]*B[0][1] + A[1][2]*B[1][1] + A[2][2]*B[2][1]; C[0][2] = A[0][0]*B[0][2] + A[1][0]*B[1][2] + A[2][0]*B[2][2]; C[1][2] = A[0][1]*B[0][2] + A[1][1]*B[1][2] + A[2][1]*B[2][2]; C[2][2] = A[0][2]*B[0][2] + A[1][2]*B[1][2] + A[2][2]*B[2][2]; } /* A x ~B = C */ void Mat3MultTransB(double **C, const double **A, const double **B) { C[0][0] = A[0][0]*B[0][0] + A[0][1]*B[0][1] + A[0][2]*B[0][2]; C[1][0] = A[1][0]*B[0][0] + A[1][1]*B[0][1] + A[1][2]*B[0][2]; C[2][0] = A[2][0]*B[0][0] + A[2][1]*B[0][1] + A[2][2]*B[0][2]; C[0][1] = A[0][0]*B[1][0] + A[0][1]*B[1][1] + A[0][2]*B[1][2]; C[1][1] = A[1][0]*B[1][0] + A[1][1]*B[1][1] + A[1][2]*B[1][2]; C[2][1] = A[2][0]*B[1][0] + A[2][1]*B[1][1] + A[2][2]*B[1][2]; C[0][2] = A[0][0]*B[2][0] + A[0][1]*B[2][1] + A[0][2]*B[2][2]; C[1][2] = A[1][0]*B[2][0] + A[1][1]*B[2][1] + A[1][2]*B[2][2]; C[2][2] = A[2][0]*B[2][0] + A[2][1]*B[2][1] + A[2][2]*B[2][2]; } void Mat3Add(double **C, const double **A, const double **B) { C[0][0] = A[0][0] + B[0][0]; C[1][0] = A[1][0] + B[1][0]; C[2][0] = A[2][0] + B[2][0]; C[0][1] = A[0][1] + B[0][1]; C[1][1] = A[1][1] + B[1][1]; C[2][1] = A[2][1] + B[2][1]; C[0][2] = A[0][2] + B[0][2]; C[1][2] = A[1][2] + B[1][2]; C[2][2] = A[2][2] + B[2][2]; } void Mat3Sub(double **A, double **B, double **C) { C[0][0] = A[0][0] - B[0][0]; C[1][0] = A[1][0] - B[1][0]; C[2][0] = A[2][0] - B[2][0]; C[0][1] = A[0][1] - B[0][1]; C[1][1] = A[1][1] - B[1][1]; C[2][1] = A[2][1] - B[2][1]; C[0][2] = A[0][2] - B[0][2]; C[1][2] = A[1][2] - B[1][2]; C[2][2] = A[2][2] - B[2][2]; } void Mat3TransposeIp(double **matrix) { double tmp; tmp = matrix[0][1]; matrix[0][1] = matrix[1][0]; matrix[1][0] = tmp; tmp = matrix[0][2]; matrix[0][2] = matrix[2][0]; matrix[2][0] = tmp; tmp = matrix[2][1]; matrix[2][1] = matrix[1][2]; matrix[1][2] = tmp; } void Mat3TransposeOp(double **matrix2, const double **matrix1) { matrix2[0][0] = matrix1[0][0]; matrix2[0][1] = matrix1[1][0]; matrix2[0][2] = matrix1[2][0]; matrix2[1][0] = matrix1[0][1]; matrix2[1][1] = matrix1[1][1]; matrix2[1][2] = matrix1[2][1]; matrix2[2][0] = matrix1[0][2]; matrix2[2][1] = matrix1[1][2]; matrix2[2][2] = matrix1[2][2]; } double Mat2Det(const double **matrix) { return (matrix[0][0] * matrix[1][1] - matrix[0][1] * matrix[1][0]); } double Mat2DetVals(const double a, const double d, const double b, const double c) { return (a*d - b*c); } double Mat3Det(const double **matrix) { double det; det = matrix[0][0] * (matrix[1][1] * matrix[2][2] - matrix[1][2] * matrix[2][1]) - matrix[1][0] * (matrix[0][1] * matrix[2][2] - matrix[0][2] * matrix[2][1]) + matrix[2][0] * (matrix[0][1] * matrix[1][2] - matrix[0][2] * matrix[1][1]); return (det); } void Mat3Invert(double **outmat, const double **inmat) { double invdet = 1.0 / Mat3Det(inmat); int i, j; outmat[0][0] = Mat2DetVals(inmat[1][1], inmat[2][2], inmat[1][2], inmat[2][1]); outmat[0][1] = Mat2DetVals(inmat[0][2], inmat[2][1], inmat[1][0], inmat[0][1]); outmat[0][2] = Mat2DetVals(inmat[0][1], inmat[1][2], inmat[0][2], inmat[2][0]); outmat[1][0] = Mat2DetVals(inmat[1][2], inmat[2][0], inmat[1][0], inmat[2][2]); outmat[1][1] = Mat2DetVals(inmat[0][0], inmat[2][2], inmat[0][2], inmat[2][0]); outmat[1][2] = Mat2DetVals(inmat[0][2], inmat[1][0], inmat[0][0], inmat[1][2]); outmat[2][0] = Mat2DetVals(inmat[1][0], inmat[2][1], inmat[1][1], inmat[2][0]); outmat[2][1] = Mat2DetVals(inmat[0][1], inmat[1][1], inmat[0][1], inmat[1][0]); outmat[2][2] = Mat2DetVals(inmat[0][0], inmat[1][1], inmat[0][1], inmat[1][0]); for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) outmat[i][j] *= invdet; } void Mat3SymInvert(double **outmat, const double **inmat) { double invdet = 1.0 / Mat3Det(inmat); outmat[0][0] = invdet * Mat2DetVals(inmat[1][1], inmat[2][2], inmat[1][2], inmat[2][1]); outmat[1][0] = outmat[0][1] = invdet * Mat2DetVals(inmat[0][2], inmat[2][1], inmat[1][0], inmat[0][1]); outmat[2][0] = outmat[0][2] = invdet * Mat2DetVals(inmat[0][1], inmat[1][2], inmat[0][2], inmat[2][0]); outmat[1][1] = invdet * Mat2DetVals(inmat[0][0], inmat[2][2], inmat[0][2], inmat[2][0]); outmat[2][1] = outmat[1][2] = invdet * Mat2DetVals(inmat[0][2], inmat[1][0], inmat[0][0], inmat[1][2]); outmat[2][2] = invdet * Mat2DetVals(inmat[0][0], inmat[1][1], inmat[0][1], inmat[1][0]); } void Mat3MultVec(double *outv, const double **inmat, const double *vec) { int i, j; for (i = 0; i < 3; ++i) outv[i] = 0.0; for (i = 0; i < 3; ++i) for (j = 0; j < 3; ++j) outv[i] += inmat[i][j] * vec[j]; } int VerifyRotMat(double **rotmat, double tol) { int i, j, k; double sum1, sum2, error; double **testmat = MatAlloc(3, 3); for (i = 0; i < 3; ++i) { sum1 = sum2 = 0.0; for (j = 0; j < 3; ++j) { sum1 += (rotmat[i][j] * rotmat[i][j]); sum2 += (rotmat[j][i] * rotmat[j][i]); } if (fabs(sum1 - 1.0) > tol || fabs(sum2 - 1.0) > tol) { MatDestroy(&testmat); printf(" ERROR: rotation matrix not normalized\n"); printf(" row %d sum = %f, column %d sum = %f\n", i, sum1, j, sum2); fflush(NULL); return(0); } } for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { testmat[i][j] = 0.0; for (k = 0; k < 3; ++k) testmat[i][j] += (rotmat[i][k] * rotmat[j][k]); } } for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { error = fabs(testmat[i][j] - 0.0); if (i != j && error > tol) { printf(" ERROR: rotation matrix not orthogonal\n"); printf(" off diag error = %e\n", error); printf(" Matrix multiplied by self-transpose should be identity:\n"); Mat3Print(testmat); fflush(NULL); MatDestroy(&testmat); return(0); } error = fabs(testmat[i][j] - 1.0); if (i == j && error > tol) { printf(" ERROR: rotation matrix not orthogonal\n"); printf(" on diag error = %e\n", error); printf(" Matrix multiplied by self-transpose should be identity:\n"); Mat3Print(testmat); fflush(NULL); MatDestroy(&testmat); return(0); } } } MatDestroy(&testmat); return(1); } /* returns the closest orthogonal, normalized, rotation matrix to the input matrix */ void ClosestRotMatIp(double **inmat) { double **u = MatAlloc(3, 3); double **vt = MatAlloc(3, 3); double *s = malloc(3 * sizeof(double)); Mat3Print(inmat); svdGSLDest(inmat, 3, s, vt); Mat3TransposeIp(vt); Mat3Cpy(u, (const double **) inmat); //dgesvd_opt_dest(inmat, 3, 3, u, s, vt); /* this guarantees that the determinant of the rot mat is positive, as required */ s[0] = s[1] = 1.0; s[2] = Mat3Det((const double **)u) * Mat3Det((const double **) vt); Mat3MultUSVOp(inmat, (const double **) u, s, (const double **) vt); Mat3Print(inmat); MatDestroy(&u); MatDestroy(&vt); free(s); } /* Converts an orthogonal 3x3 rotation matrix to its axis/angle representation. It returns the angle, and the axis unit vector is supplied in v[] Based on: http://www.euclideanspace.com/maths/geometry/rotations/conversions/matrixToAngle/index.htm */ double RotMat2AxisAngle(double **rot, double *v) { double epsilon = FLT_EPSILON; double angle, x, y, z, s, tx, ty, tz; int xZero, yZero, zZero, xyPos, xzPos, yzPos; //MatPrint(rot, 3); if (fabs(rot[0][1] - rot[1][0]) < epsilon && fabs(rot[0][2] - rot[2][0]) < epsilon && fabs(rot[1][2] - rot[2][1]) < epsilon) {// singularity found if (rot[0][0] > 0.0 && rot[1][1] > 0.0 && rot[2][2] > 0.0) { // this singularity is identity matrix so angle = 0 // note epsilon is greater in this case since we only have to distinguish between 0 and 180 degrees //angle = 0.0; v[0] = 1.0; // axis is arbitrary v[1] = 0.0; v[2] = 0.0; return(0.0); } else { // otherwise this singularity is angle = 180 angle = MY_PI; x = 0.5 * (rot[0][0] + 1.0); if (x > 0.0) // can only take square root of positive number, always true for orthogonal matrix x = sqrt(x); else x = 0.0; // in case matrix has become de-orthogonalised y = 0.5 * (rot[1][1] + 1.0); if (y > 0.0) // can only take square root of positive number, always true for orthogonal matrix y = sqrt(y); else y = 0.0; // in case matrix has become de-orthogonalised z = 0.5 * (rot[2][2] + 1.0); if (z > 0.0) // can only take square root of positive number, always true for orthogonal matrix z = sqrt(z); else z = 0.0; // in case matrix has become de-orthogonalised xZero = (fabs(x) < epsilon); yZero = (fabs(y) < epsilon); zZero = (fabs(z) < epsilon); xyPos = (rot[0][1] > 0.0); xzPos = (rot[0][2] > 0.0); yzPos = (rot[1][2] > 0.0); if (xZero && !yZero && !zZero) // implements last 6 rows of above table { if (!yzPos) y = -y; } else if (yZero && !zZero) { if (!xzPos) z = -z; } else if (zZero) { if (!xyPos) x = -x; } v[0] = x; v[1] = y; v[2] = z; return(angle); } } else { tx = rot[2][1] - rot[1][2]; ty = rot[0][2] - rot[2][0]; tz = rot[1][0] - rot[0][1]; s = sqrt(tx*tx + ty*ty + tz*tz); // used to normalise if (fabs(s) < epsilon) s = 1.0; // prevent divide by zero, should not happen if matrix is orthogonal angle = acos(0.5 * (rot[0][0] + rot[1][1] + rot[2][2] - 1.0)); x = (rot[2][1] - rot[1][2]) / s; y = (rot[0][2] - rot[2][0]) / s; z = (rot[1][0] - rot[0][1]) / s; v[0] = x; v[1] = y; v[2] = z; return(angle); } } /* Converts an orthogonal 3x3 rotation matrix to its axis/angle representation. It returns the angle, and the axis unit vector is supplied in v[] Based on: http://www.euclideanspace.com/maths/geometry/rotations/conversions/matrixToAngle/index.htm First converts a rot matrix to a quaternion, then to the angle/axis representation. NB: Still has some singularity problems at 180 degrees. */ double RotMat2AxisAngleQuat(double **rot, double *v) { double trace, angle, s, t, invt, w, x, y, z; /* convert to quaternion */ trace = rot[0][0] + rot[1][1] + rot[2][2] + 1.0; if( trace > FLT_EPSILON ) { s = 0.5 / sqrt(trace); w = 0.25 / s; x = ( rot[2][1] - rot[1][2] ) * s; y = ( rot[0][2] - rot[2][0] ) * s; z = ( rot[1][0] - rot[0][1] ) * s; } else { if (rot[0][0] > rot[1][1] && rot[0][0] > rot[2][2]) { s = 2.0 * sqrt( 1.0 + rot[0][0] - rot[1][1] - rot[2][2]); x = 0.25 * s; y = (rot[0][1] + rot[1][0] ) / s; z = (rot[0][2] + rot[2][0] ) / s; w = (rot[1][2] - rot[2][1] ) / s; } else if (rot[1][1] > rot[2][2]) { s = 2.0 * sqrt(1.0 + rot[1][1] - rot[0][0] - rot[2][2]); x = (rot[0][1] + rot[1][0] ) / s; y = 0.25 * s; z = (rot[1][2] + rot[2][1] ) / s; w = (rot[0][2] - rot[2][0] ) / s; } else { s = 2.0 * sqrt(1.0 + rot[2][2] - rot[0][0] - rot[1][1]); x = (rot[0][2] + rot[2][0] ) / s; y = (rot[1][2] + rot[2][1] ) / s; z = 0.25 * s; w = (rot[0][1] - rot[1][0] ) / s; } } /* Now convert that quaternion to angle/axis */ angle = 2.0 * acos(w); t = sqrt(1.0 - w * w); // assuming quaternion normalised then w is less than 1, so term always positive. if (t < FLT_EPSILON) {// test to avoid divide by zero, s is always positive due to sqrt v[0] = 1.0; // if s close to zero then direction of axis not important v[1] = 0.0; v[2] = 0.0; } else { invt = 1.0 / t; v[0] = invt * x; // normalise axis v[1] = invt * y; v[2] = invt * z; } return(angle); } theseus_src/libdltmath/Mat3Utils.h000644 000765 000765 00000004603 12153671503 020645 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); void ClosestRotMatIp(double **inmat); double RotMat2AxisAngle(double **rot, double *v); #endif /* !MATRIXUTILS_SEEN */ theseus_src/libdltmath/Mat4Utils.c000644 000765 000765 00000005250 12153671503 020640 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "Mat4Utils.h" void Mat4Print(double **matrix) { int i; printf("\n"); for (i = 0; i < 4; ++i) { printf(" [ % 14.8f % 14.8f % 14.8f % 14.8f ]\n", matrix[i][0], matrix[i][1], matrix[i][2], matrix[i][3]); } printf("\n"); fflush(NULL); } void Mat4Copy(double **matrix2, const double **matrix1) { int i; for (i = 0; i < 4; ++i) memcpy(matrix2[i], matrix1[i], 4 * sizeof(double)); } void Mat4TransposeIp(double **matrix) { double tmp; tmp = matrix[0][1]; matrix[0][1] = matrix[1][0]; matrix[1][0] = tmp; tmp = matrix[0][2]; matrix[0][2] = matrix[2][0]; matrix[2][0] = tmp; tmp = matrix[0][3]; matrix[0][3] = matrix[3][0]; matrix[3][0] = tmp; tmp = matrix[2][1]; matrix[2][1] = matrix[1][2]; matrix[1][2] = tmp; tmp = matrix[3][1]; matrix[3][1] = matrix[1][3]; matrix[1][3] = tmp; tmp = matrix[3][2]; matrix[3][2] = matrix[2][3]; matrix[2][3] = tmp; } void Mat4TransposeOp(double **matrix2, const double **matrix1) { matrix2[0][0] = matrix1[0][0]; matrix2[0][1] = matrix1[1][0]; matrix2[0][2] = matrix1[2][0]; matrix2[0][3] = matrix1[3][0]; matrix2[1][0] = matrix1[0][1]; matrix2[1][1] = matrix1[1][1]; matrix2[1][2] = matrix1[2][1]; matrix2[1][3] = matrix1[3][1]; matrix2[2][0] = matrix1[0][2]; matrix2[2][1] = matrix1[1][2]; matrix2[2][2] = matrix1[2][2]; matrix2[2][3] = matrix1[3][2]; matrix2[3][0] = matrix1[0][3]; matrix2[3][1] = matrix1[1][3]; matrix2[3][2] = matrix1[2][3]; matrix2[3][3] = matrix1[3][3]; } theseus_src/libdltmath/Mat4Utils.h000644 000765 000765 00000002207 12153671503 020644 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ theseus_src/libdltmath/MatUtils.c000644 000765 000765 00000031217 12153671503 020556 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "eigen.h" #include "MatUtils.h" void MatPrint(double **matrix, const int size) { int i, j; printf("\n"); for (i = 0; i < size; ++i) { printf("["); for (j = 0; j < size; ++j) printf(" % 8.2e", matrix[i][j]); printf(" ]\n"); } printf("\n"); fflush(NULL); } void MatPrintRec(double **matrix, const int n, const int m) { int i, j; printf("\n"); for (i = 0; i < n; ++i) { printf(" [\n"); for (j = 0; j < m; ++j) printf(" % 14.8f", matrix[i][j]); printf(" ]\n"); } printf("\n"); fflush(NULL); } void MatDestroy(double ***matrix_ptr) { double **matrix = *matrix_ptr; if (matrix != NULL) { if (matrix[0] != NULL) { free(matrix[0]); matrix[0] = NULL; } free(matrix); *matrix_ptr = NULL; } } double **MatAlloc(const int rows, const int cols) { int i; double **matrix = NULL; double *matspace = NULL; matspace = (double *) calloc((rows * cols), sizeof(double)); if (matspace == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate matrix space in MatAlloc(): (%d x %d)\n", rows, cols); exit(EXIT_FAILURE); } /* allocate room for the pointers to the rows */ matrix = (double **) malloc(rows * sizeof(double *)); if (matrix == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate room for row pointers in MatAlloc(): (%d)\n", rows); exit(EXIT_FAILURE); } /* now 'point' the pointers */ for (i = 0; i < rows; i++) matrix[i] = matspace + (i * cols); return(matrix); } void MatIntDestroy(int ***matrix_ptr) { int **matrix = *matrix_ptr; if (matrix != NULL) { if (matrix[0] != NULL) { free(matrix[0]); matrix[0] = NULL; } free(matrix); *matrix_ptr = NULL; } } int **MatIntInit(const int rows, const int cols) { int i; int **matrix = NULL; int *matspace = NULL; matspace = (int *) calloc((rows * cols), sizeof(int)); if (matspace == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate room for pointers (%d x %d)\n", rows, cols); exit(EXIT_FAILURE); } /* allocate room for the pointers to the rows */ matrix = (int **) malloc(rows * sizeof(int *)); if (matrix == NULL) { perror("\n ERROR"); printf("\n ERROR: Failure to allocate room for pointers (%d)\n", rows); exit(EXIT_FAILURE); } /* now 'point' the pointers */ for (i = 0; i < rows; i++) matrix[i] = matspace + (i * cols); return(matrix); } Matrix3D *Mat3DInit(const int rows, const int cols, const int depth) { Matrix3D *matrix3d = NULL; int i; matrix3d = (Matrix3D *) malloc(sizeof(Matrix3D)); matrix3d->rows = rows; matrix3d->cols = cols; matrix3d->depth = depth; /* allocate room for the pointers to the rows */ matrix3d->matrix = (double ***) malloc(rows * sizeof(double **)); matrix3d->matrixc = (double **) malloc(rows * cols * sizeof(double *)); matrix3d->matrixd = (double *) calloc((rows * cols * depth), sizeof(double)); if (matrix3d->matrix == NULL || matrix3d->matrixc == NULL || matrix3d->matrixd == NULL) { perror("\n ERROR"); puts("\n ERROR: Failure to allocate room for pointers \n\n"); exit(EXIT_FAILURE); } /* now 'point' the pointers, IN THIS ORDER */ for (i = 0; i < (rows * cols); i++) matrix3d->matrixc[i] = matrix3d->matrixd + (i * depth); for (i = 0; i < rows; i++) matrix3d->matrix[i] = matrix3d->matrixc + (i * cols); return(matrix3d); } void Mat3DDestroy(Matrix3D **matrix3d_ptr) { Matrix3D *matrix3d = *matrix3d_ptr; free(matrix3d->matrix); free(matrix3d->matrixc); free(matrix3d->matrixd); free(matrix3d); *matrix3d_ptr = NULL; } double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col) { int i, j; double frobnorm, tmp; frobnorm = 0.0; for (i = 0; i < row; ++i) { for (j = 0; j < col; ++j) { tmp = mat2[i][j] - mat1[i][j]; frobnorm += tmp * tmp; } } /* printf("\nfrobnorm % e", sqrt(frobnorm / (row * col))); */ return(sqrt(frobnorm / (row * col))); } double MatDiff(const double **mat1, const double **mat2, const int row, const int col) { int i, j; double frobnorm, tmp; frobnorm = 0.0; for (i = 0; i < row; ++i) { for (j = 0; j < col; ++j) { tmp = mat2[i][j] - mat1[i][j]; frobnorm += fabs(tmp); } } /* printf("\nfrobnorm % e", sqrt(frobnorm / (row * col))); */ return(frobnorm / (row * col)); } void MatCpySym(double **matrix2, const double **matrix1, const int dim) { memcpy(&matrix2[0][0], &matrix1[0][0], dim * dim * sizeof(double)); } void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols) { memcpy(&matrix2[0][0], &matrix1[0][0], rows * cols * sizeof(double)); } void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim) { int i, j, k; double si, vij; /* for (i = 0; i < udim; ++i) */ /* { */ /* for (j = 0; j < vdim; ++j) */ /* { */ /* c[i][j] = 0.0; */ /* for (k = 0; k < sdim; ++k) */ /* c[i][j] += (u[i][k] * s[k] * v[k][j]); */ /* } */ /* } */ memset(&c[0][0], 0, udim * vdim * sizeof(double)); for (i = 0; i < sdim; ++i) { si = s[i]; for (j = 0; j < vdim; ++j) { vij = v[i][j]; for (k = 0; k < udim; ++k) c[k][j] += (u[k][i] * si * vij); } } } void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj) { int i, j, k; /* (i x k)(k x j) = (i x j) */ for (i = 0; i < ni; ++i) { for (j = 0; j < nj; ++j) { C[i][j] = 0.0; for (k = 0; k < nk; ++k) C[i][j] += (A[i][k] * B[k][j]); } } } void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj) { int i, j, k; double **tmpmat = MatAlloc(ni, nj); /* (i x k)(k x j) = (k x j) */ for (i = 0; i < ni; ++i) { for (j = 0; j < nj; ++j) { tmpmat[i][j] = 0.0; for (k = 0; k < nk; ++k) tmpmat[i][j] += (A[i][k] * B[k][j]); } } MatCpySymgen(A, (const double **) tmpmat, ni, nj); MatDestroy(&tmpmat); } /* C = A' B */ void MatTransMultGen(double **C, const double **A, const int nk, const int ni, const double **B, const int nj) { int i, j, k; /* (k x i)(i x j) = (k x j) */ for (i = 0; i < ni; ++i) { for (j = 0; j < nj; ++j) { C[i][j] = 0.0; for (k = 0; k < nk; ++k) C[i][j] += (A[k][i] * B[k][j]); } } } void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj) { int i, j, k; double **tmpmat = MatAlloc(ni, nj); /* (i x k)(k x j) = (k x j) */ for (i = 0; i < ni; ++i) { for (j = 0; j < nj; ++j) { tmpmat[i][j] = 0.0; for (k = 0; k < nk; ++k) tmpmat[i][j] += (A[k][i] * B[k][j]); } } MatCpySymgen(A, (const double **) tmpmat, ni, nj); MatDestroy(&tmpmat); } void MatMultSym(double **C, const double **A, const double **B, const int len) { int i, j, k; for (i = 0; i < len; ++i) { for (j = 0; j < len; ++j) { C[i][j] = 0.0; for (k = 0; k < len; ++k) C[i][j] += (A[i][k] * B[k][j]); } } /* for (i = 0; i < len; ++i) */ /* for (j = 0; j < i; ++j) */ /* C[j][i] = C[i][j]; */ } /* yes, correct */ void MatMultSymDiag(double **C, const double **A, const double **B, const int len) { int i, j; for (i = 0; i < len; ++i) for (j = 0; j <= i; ++j) C[i][j] = C[j][i] = A[i][j] * B[j][j]; } void MatTransIp(double **mat, const int dim) { int i, j; double tmp; for (i = 0; i < dim; ++i) { for (j = 0; j < i; ++j) { tmp = mat[i][j]; mat[i][j] = mat[j][i]; mat[j][i] = tmp; } } } void MatTransOp(double **outmat, const double **inmat, const int dim) { int i, j; for (i = 0; i < dim; ++i) for (j = 0; j < dim; ++j) outmat[i][j] = inmat[j][i]; } void cholesky(double **mat, const int dim, double *p) { int i, j, k; double sum; for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) { sum = mat[i][j]; for (k = i - 1; k >= 0; --k) sum -= (mat[i][k] * mat[j][k]); if (i == j) { if (sum > 0.0) { p[i] = sqrt(sum); } else { p[i] = 0.0; fprintf(stderr, "\nERROR: matrix in cholesky() singular ..."); exit(EXIT_FAILURE); } } else { mat[j][i] = sum / p[i]; } } } for (i = 0; i < dim; ++i) for (j = i+1; j < dim; ++j) mat[i][j] = 0.0; } double MatSymLnDet(const double **mat, const int dim) { double *evals = malloc(dim * sizeof(double)); double **evecs = MatAlloc(dim, dim); int i; double lndet; eigensym(mat, evals, evecs, dim); lndet = 0.0; for (i = 0; i < dim; ++i) lndet += log(fabs(evals[i])); /* for (i = 0; i < dim; ++i) */ /* printf("\nevals: % 12.6e", evals[i]); */ MatDestroy(&evecs); free(evals); return(lndet); } double MatTrace(const double **mat, const int dim) { int i; double trace; trace = 0.0; for (i = 0; i < dim; ++i) trace += mat[i][i]; return(trace); } int TestZeroOffDiag(const double **mat, const int dim, const double precision) { int i, j; for (i = 0; i < dim; ++i) for (j = 0; j < dim; ++j) if (i !=j && mat[i][j] > precision) return(0); return(1); } int TestIdentMat(const double **mat, const int dim, const double precision) { int i, j; double frobnorm, tmp; frobnorm = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) { if (i == j) { tmp = 1.0 - mat[i][i]; frobnorm += tmp * tmp; } else { tmp = mat[i][j]; frobnorm += tmp * tmp; } } } if (sqrt(frobnorm / dim) < precision) { return(1); } else return(0); } double FrobDiffNormIdentMat(const double **mat, const int dim) { int i, j; double frobnorm, tmp; frobnorm = 0.0; for (i = 0; i < dim; ++i) { for (j = 0; j < dim; ++j) { if (i == j) { tmp = 1.0 - mat[i][i]; frobnorm += tmp * tmp; } else { tmp = mat[i][j]; frobnorm += tmp * tmp; } } } return(sqrt(frobnorm / dim)); } theseus_src/libdltmath/MatUtils.h000644 000765 000765 00000006261 12153671503 020564 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ theseus_src/libdltmath/._MultivarGamma.c000644 000765 000765 00000000122 12153671503 021766 0ustar00theobaltheobal000000 000000 Mac OS X  2 RTEXTtheseus_src/libdltmath/MultivarGamma.c000644 000765 000765 00000002372 12153671503 021562 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2011 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include double MultivarLnGamma(const int k, const double a) { int i; double mvlng; mvlng = 0.0; for (i = 0; i < k; ++i) mvlng += gsl_sf_lngamma(a - 0.5 * i); mvlng += 0.25 * k * (k - 1.0) * log(M_PI); return(mvlng); } theseus_src/libdltmath/._MultivarGamma.h000644 000765 000765 00000000253 12153671503 022000 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdltmath/MultivarGamma.h000644 000765 000765 00000001747 12153671503 021574 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MULTIVARGAMMA_SEEN #define MULTIVARGAMMA_SEEN double MultivarLnGamma(const int k, const double a); #endif theseus_src/libdltmath/myrandom.c000644 000765 000765 00000021456 12153671503 020646 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include "myrandom.h" /* The Mersenne Twister algorithm for generating random numbers: A C-program for MT19937, with initialization improved 2002/2/10. Coded by Takuji Nishimura and Makoto Matsumoto. Before using, initialize the state by using init_genrand(seed) or init_by_array(init_key, key_length). http://www.math.keio.ac.jp/matumoto/emt.html */ /* Period parameters */ #define N 624 #define M 397 #define MATRIX_A 0x9908b0dfUL /* constant vector a */ #define UMASK 0x80000000UL /* most significant w-r bits */ #define LMASK 0x7ffffffUL /* least significant r bits */ #define MIXBITS(u,v) ( ((u) & UMASK) | ((v) & LMASK) ) #define TWIST(u,v) ((MIXBITS(u,v) >> 1) ^ ((v)&1UL ? MATRIX_A : 0UL)) static unsigned long state[N]; /* the array for the state vector */ static int left = 1; static int initf = 0; static unsigned long *next; /* initializes state[N] with a seed */ void init_genrand(unsigned long s) { int j; state[0]= s & 0xffffffffUL; for (j=1; j> 30)) + j); /* See Knuth TAOCP Vol2. 3rd Ed. P.106 for multiplier. */ /* In the previous versions, MSBs of the seed affect */ /* only MSBs of the array state[]. */ /* 2002/01/09 modified by Makoto Matsumoto */ state[j] &= 0xffffffffUL; /* for >32 bit machines */ } left = 1; initf = 1; } /* initialize by an array with array-length */ /* init_key is the array for initializing keys */ /* key_length is its length */ void init_by_array(init_key, key_length) unsigned long init_key[], key_length; { int i, j, k; init_genrand(19650218UL); i=1; j=0; k = (N>key_length ? N : key_length); for (; k; k--) { state[i] = (state[i] ^ ((state[i-1] ^ (state[i-1] >> 30)) * 1664525UL)) + init_key[j] + j; /* non linear */ state[i] &= 0xffffffffUL; /* for WORDSIZE > 32 machines */ i++; j++; if (i>=N) { state[0] = state[N-1]; i=1; } if (j>=key_length) j=0; } for (k=N-1; k; k--) { state[i] = (state[i] ^ ((state[i-1] ^ (state[i-1] >> 30)) * 1566083941UL)) - i; /* non linear */ state[i] &= 0xffffffffUL; /* for WORDSIZE > 32 machines */ i++; if (i>=N) { state[0] = state[N-1]; i=1; } } state[0] = 0x80000000UL; /* MSB is 1; assuring non-zero initial array */ left = 1; initf = 1; } static void next_state(void) { unsigned long *p=state; int j; /* if init_genrand() has not been called, */ /* a default initial seed is used */ if (initf==0) init_genrand(5489UL); left = N; next = state; for (j=N-M+1; --j; p++) *p = p[M] ^ TWIST(p[0], p[1]); for (j=M; --j; p++) *p = p[M-N] ^ TWIST(p[0], p[1]); *p = p[M-N] ^ TWIST(p[0], state[0]); } /* generates a random number on [0,0xffffffff]-interval */ unsigned long genrand_int32(void) { unsigned long y; if (--left == 0) next_state(); y = *next++; /* Tempering */ y ^= (y >> 11); y ^= (y << 7) & 0x9d2c5680UL; y ^= (y << 15) & 0xefc60000UL; y ^= (y >> 18); return y; } /* generates a random number on [0,0x7ffffff]-interval */ long genrand_int31(void) { unsigned long y; if (--left == 0) next_state(); y = *next++; /* Tempering */ y ^= (y >> 11); y ^= (y << 7) & 0x9d2c5680UL; y ^= (y << 15) & 0xefc60000UL; y ^= (y >> 18); return (long)(y>>1); } /* generates a random number on [0,1]-real-interval (closed, 0 <= x <= 1) */ double genrand_real1(void) { unsigned long y; if (--left == 0) next_state(); y = *next++; /* Tempering */ y ^= (y >> 11); y ^= (y << 7) & 0x9d2c5680UL; y ^= (y << 15) & 0xefc60000UL; y ^= (y >> 18); return (double)y * (1.0/4294967295.0); /* divided by 2^32-1 */ } /* generates a random number on [0,1)-real-interval (half-closed, 0 <= x < 1) */ double genrand_real2(void) { unsigned long y; if (--left == 0) next_state(); y = *next++; /* Tempering */ y ^= (y >> 11); y ^= (y << 7) & 0x9d2c5680UL; y ^= (y << 15) & 0xefc60000UL; y ^= (y >> 18); return (double)y * (1.0/4294967296.0); /* divided by 2^32 */ } /* generates a random number on (0,1)-real-interval (open, 0 < x < 1) */ double genrand_real3(void) { unsigned long y; if (--left == 0) next_state(); y = *next++; /* Tempering */ y ^= (y >> 11); y ^= (y << 7) & 0x9d2c5680UL; y ^= (y << 15) & 0xefc60000UL; y ^= (y >> 18); return ((double)y + 0.5) * (1.0/4294967296.0); /* divided by 2^32 */ } /* generates a random number on [0,1) with 53-bit resolution*/ double genrand_res53(void) { unsigned long a=genrand_int32()>>5, b=genrand_int32()>>6; return(a*67108864.0+b)*(1.0/9007199254740992.0); } /* These real versions are due to Isaku Wada, 2002/01/09 added */ /*int main(void) { int i; unsigned long init[4]={0x123, 0x234, 0x345, 0x456}, length=4; init_by_array(init, length);*/ /* This is an example of initializing by an array. */ /* You may use init_genrand(seed) with any 32bit integer */ /* as a seed for a simpler initialization */ /* printf("1000 outputs of genrand_int32()\n"); for (i=0; i<1000; i++) { printf("%10lu ", genrand_int32()); if (i%5==4) printf("\n"); } printf("\n1000 outputs of genrand_real2()\n"); for (i=0; i<1000; i++) { printf("%10.8f ", genrand_real2()); if (i%5==4) printf("\n"); } return 0; }*/ double expondev(void) { double dum; do { dum = genrand_real2(); } while (dum == 0.0); return(-log(dum)); } /* based on NR, mean = 0, std-dev = 1 has a small kurtosis problem = -0.012053091 out of 5000 points */ double gaussdev(void) { double fac, rsq, v1, v2; do { v1 = 2.0 * genrand_real2() - 1.0; v2 = 2.0 * genrand_real2() - 1.0; rsq = (v1 * v1) + (v2 * v2); } while (rsq >= 1.0); fac = sqrt(-2.0 * log(rsq) / rsq); return (v2*fac); } double Normal(void) /* ======================================================================== * Returns a normal (Gaussian) distributed real number. * NOTE: mean = 0, std-dev = 1 * * Uses a very accurate approximation of the normal idf due to Odeh & Evans, * J. Applied Statistics, 1974, vol 23, pp 96-97. * * small kurtosis problem, Kurtosis -0.032404617 from 7000 pts. * Std Deviation 0.99745242, should be = 1.0 * ======================================================================== */ { const double p0 = 0.322232431088; const double q0 = 0.099348462606; const double p1 = 1.0; const double q1 = 0.588581570495; const double p2 = 0.342242088547; const double q2 = 0.531103462366; const double p3 = 0.204231210245e-1; const double q3 = 0.103537752850; const double p4 = 0.453642210148e-4; const double q4 = 0.385607006340e-2; double u, t, p, q, z; u = genrand_real2(); if (u < 0.5) t = sqrt(-2.0 * log(u)); else t = sqrt(-2.0 * log(1.0 - u)); p = p0 + t * (p1 + t * (p2 + t * (p3 + t * p4))); q = q0 + t * (q1 + t * (q2 + t * (q3 + t * q4))); if (u < 0.5) z = (p / q) - t; else z = t - (p / q); return (z); } /* Knuth, _Seminumerical_Algorithms_ (Vol. 2 of "The Art of Computer Programming"), p. 139, 2nd ed. */ void shuffle(int *a, int n) { int i, j, t; for (i = 0; i < n; i++) a[i] = i; for (j = n-1; j > 0; j--) { i = (int) (genrand_real2() * (double) (j+1)); t = a[i]; a[i] = a[j]; a[j] = t; } } void shufflef(double *a, int n) { int i, j; double t; for (j = n-1; j > 0; j--) { i = (int) (genrand_real2() * (double) (j+1)); t = a[i]; a[i] = a[j]; a[j] = t; } } theseus_src/libdltmath/myrandom.h000644 000765 000765 00000002516 12153671503 020647 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif theseus_src/libdltmath/ncbi_math.c000644 000765 000765 00000036653 12153671503 020751 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ /* $Id: ncbi_math.c,v 1.16 2005/04/27 19:06:25 coulouri Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== */ #include #include #include "ncbi_math.h" #ifndef DIM /** dimension of an array. */ #define DIM(A) (sizeof(A)/sizeof((A)[0])) #endif #ifndef MIN /** returns smaller of a and b. */ #define MIN(a,b) ((a)>(b)?(b):(a)) #endif #ifndef MAX /** returns larger of a and b. */ #define MAX(a,b) ((a)>=(b)?(a):(b)) #endif double BLAST_Expm1(double x) { double absx = fabs(x); if (absx > .33) return exp(x) - 1.; if (absx < 1.e-16) return x; return x * (1. + x * (1./2. + x * (1./6. + x * (1./24. + x * (1./120. + x * (1./720. + x * (1./5040. + x * (1./40320. + x * (1./362880. + x * (1./3628800. + x * (1./39916800. + x * (1./479001600. + x/6227020800.)))))))))))); } /** size of the next series term that indicates convergence in the log and polygamma functions */ #ifndef DBL_EPSILON #define DBL_EPSILON 2.2204460492503131e-16 #endif double BLAST_Log1p(double x) { int i; double sum, y; if (fabs(x) >= 0.2) return log(x+1.); /* Limit the loop to 500 terms. */ for (i=0, sum=0., y=x; i<500 ; ) { sum += y/++i; if (fabs(y) < DBL_EPSILON) break; y *= x; sum -= y/++i; if (y < DBL_EPSILON) break; y *= x; } return sum; } /** evaluate a specified-order derivative of ln(f(x)) * @param order The order of derivative to evaluate (0...LOGDERIV_ORDER_MAX). * Derivative order 0 just computes ln(f(x)) * @param u A list of numerical values of f(x) and its derivatives, all at * the same point x, to be used within the computations * @return 'order'-th derivative of ln(f(x)) or DBL_MAX if * order is out of range or u[0] is zero */ static double s_LogDerivative(int order, double* u) { int i; double y[LOGDERIV_ORDER_MAX+1]; double value, tmp; if (order < 0 || order > LOGDERIV_ORDER_MAX) { return DBL_MAX; } if (order > 0 && u[0] == 0.) { return DBL_MAX; } for (i = 1; i <= order; i++) y[i] = u[i] / u[0]; switch (order) { case 0: if (u[0] > 0.) value = log(u[0]); else { return DBL_MAX; } break; case 1: value = y[1]; break; case 2: value = y[2] - y[1] * y[1]; break; case 3: value = y[3] - 3. * y[2] * y[1] + 2. * y[1] * y[1] * y[1]; break; case 4: value = y[4] - 4. * y[3] * y[1] - 3. * y[2] * y[2] + 12. * y[2] * (tmp = y[1] * y[1]); value -= 6. * tmp * tmp; break; default: return DBL_MAX; } return value; } /** auxiliary values for computation of derivative of ln(gamma(x)) */ static double _default_gamma_coef [] = { 4.694580336184385e+04, -1.560605207784446e+05, 2.065049568014106e+05, -1.388934775095388e+05, 5.031796415085709e+04, -9.601592329182778e+03, 8.785855930895250e+02, -3.155153906098611e+01, 2.908143421162229e-01, -2.319827630494973e-04, 1.251639670050933e-10 }; /** Compute a specified-order derivative of ln(gamma(x)) * evaluated at some point x * @param x Value at which derivative will be evaluated * @param order Order of derivative (0...POLYGAMMA_ORDER_MAX) * @return 'order'-th derivative of ln(gamma(x)) at specified x. * Accuracy is to 10 digits for x >= 1 */ static double s_GeneralLnGamma(double x, int order) { int i; double xx, tx; double y[POLYGAMMA_ORDER_MAX+1]; double tmp, value; double *coef; const int xgamma_dim = DIM(_default_gamma_coef); xx = x - 1.; /* normalize from gamma(x + 1) to xx! */ tx = xx + xgamma_dim; for (i = 0; i <= order; ++i) { tmp = tx; /* sum the least significant terms first */ coef = &_default_gamma_coef[xgamma_dim]; if (i == 0) { value = *--coef / tmp; while (coef > _default_gamma_coef) value += *--coef / --tmp; } else { value = *--coef / BLAST_Powi(tmp, i + 1); while (coef > _default_gamma_coef) value += *--coef / BLAST_Powi(--tmp, i + 1); tmp = BLAST_Factorial(i); value *= (i%2 == 0 ? tmp : -tmp); } y[i] = value; } ++y[0]; value = s_LogDerivative(order, y); tmp = tx + 0.5; switch (order) { case 0: value += ((NCBIMATH_LNPI+NCBIMATH_LN2) / 2.) + (xx + 0.5) * log(tmp) - tmp; break; case 1: value += log(tmp) - xgamma_dim / tmp; break; case 2: value += (tmp + xgamma_dim) / (tmp * tmp); break; case 3: value -= (1. + 2.*xgamma_dim / tmp) / (tmp * tmp); break; case 4: value += 2. * (1. + 3.*xgamma_dim / tmp) / (tmp * tmp * tmp); break; default: tmp = BLAST_Factorial(order - 2) * BLAST_Powi(tmp, 1 - order) * (1. + (order - 1) * xgamma_dim / tmp); if (order % 2 == 0) value += tmp; else value -= tmp; break; } return value; } /** Compute, to 10-digit accuracy, a specified order * derivative of ln(abs(gamma(x))). * @param x value at which derivative will be evaluated * @param order Order of derivative (0...POLYGAMMA_ORDER_MAX) * order = 0, 1, 2, corresponds to ln(gamma), * digamma, trigamma, etc. Note that the value here * is one less than that suggested by the "di" and "tri" * prefixes of digamma, trigamma, etc. In other words, * it is truly the order of the derivative. * @return Computed derivative value, or DBL_MAX if order is out of range */ double s_PolyGamma(double x, int order) { int k; double value, tmp; double y[POLYGAMMA_ORDER_MAX+1], sx; if (order < 0 || order > POLYGAMMA_ORDER_MAX) { return DBL_MAX; } if (x >= 1.) return s_GeneralLnGamma(x, order); if (x < 0.) { value = s_GeneralLnGamma(1. - x, order); value = ((order - 1) % 2 == 0 ? value : -value); if (order == 0) { sx = sin(NCBIMATH_PI * x); sx = fabs(sx); if ( (x < -0.1 && (ceil(x) == x || sx < 2.*DBL_EPSILON)) || sx == 0.) { return DBL_MAX; } value += NCBIMATH_LNPI - log(sx); } else { y[0] = sin(x *= NCBIMATH_PI); tmp = 1.; for (k = 1; k <= order; k++) { tmp *= NCBIMATH_PI; y[k] = tmp * sin(x += (NCBIMATH_PI/2.)); } value -= s_LogDerivative(order, y); } } else { value = s_GeneralLnGamma(1. + x, order); if (order == 0) { if (x == 0.) { return DBL_MAX; } value -= log(x); } else { tmp = BLAST_Factorial(order - 1) * BLAST_Powi(x, -order); value += (order % 2 == 0 ? tmp : - tmp); } } return value; } /** Compute ln(abs(gamma(x))) to 10-digit accuracy * @param x Point to evaluate ln(abs(gamma(x))) * @return The function value */ static double s_LnGamma(double x) { return s_PolyGamma(x, 0); } /** Tabulated values of the first few factorials */ static const double kPrecomputedFactorial[] = { 1., 1., 2., 6., 24., 120., 720., 5040., 40320., 362880., 3628800., 39916800., 479001600., 6227020800., 87178291200., 1307674368000., 20922789888000., 355687428096000., 6402373705728000., 121645100408832000., 2432902008176640000., 51090942171709440000., 1124000727777607680000., 25852016738884976640000., 620448401733239439360000., 15511210043330985984000000., 403291461126605635584000000., 10888869450418352160768000000., 304888344611713860501504000000., 8841761993739701954543616000000., 265252859812191058636308480000000., 8222838654177922817725562880000000., 263130836933693530167218012160000000., 8683317618811886495518194401280000000., 295232799039604140847618609643520000000. }; double BLAST_Factorial(int n) { if (n < 0) return 0.0; /* Undefined! */ if (n < DIM(kPrecomputedFactorial)) return kPrecomputedFactorial[n]; return exp(s_LnGamma((double)(n + 1))); } double BLAST_LnGammaInt(int n) { if ( (n > 1) && (n < DIM(kPrecomputedFactorial) ) ) { return log(kPrecomputedFactorial[n-1]); } return s_LnGamma((double)n); } /* Romberg numerical integrator Reference: Francis Scheid (1968) Schaum's Outline Series Numerical Analysis, p. 115 McGraw-Hill Book Company, New York */ /** Make a parametrized function appear to have only one variable */ #define F(x) ((*f)((x), fargs)) /** Maximum number of diagonals in the Romberg array */ #define MAX_DIAGS 20 double BLAST_RombergIntegrate(double (*f) (double,void*), void* fargs, double p, double q, double eps, int epsit, int itmin) { double romb[MAX_DIAGS]; /* present list of Romberg values */ double h; /* mesh-size */ int i, j, k, npts; long n; /* 4^(error order in romb[i]) */ int epsit_cnt = 0, epsck; double y; double x; double sum; /* itmin = min. no. of iterations to perform */ itmin = MAX(1, itmin); itmin = MIN(itmin, MAX_DIAGS-1); /* epsit = min. no. of consecutive iterations that must satisfy epsilon */ epsit = MAX(epsit, 1); /* default = 1 */ epsit = MIN(epsit, 3); /* if > 3, the problem needs more prior analysis */ epsck = itmin - epsit; npts = 1; h = q - p; x = F(p); if (fabs(x) == DBL_MAX) return x; y = F(q); if (fabs(y) == DBL_MAX) return y; romb[0] = 0.5 * h * (x + y); /* trapezoidal rule */ for (i = 1; i < MAX_DIAGS; ++i, npts *= 2, h *= 0.5) { sum = 0.; /* sum of ordinates for x = p+0.5*h, p+1.5*h, ..., q-0.5*h */ for (k = 0, x = p+0.5*h; k < npts; k++, x += h) { y = F(x); if (fabs(y) == DBL_MAX) return y; sum += y; } romb[i] = 0.5 * (romb[i-1] + h*sum); /* new trapezoidal estimate */ /* Update Romberg array with new column */ for (n = 4, j = i-1; j >= 0; n *= 4, --j) romb[j] = (n*romb[j+1] - romb[j]) / (n-1); if (i > epsck) { if (fabs(romb[1] - romb[0]) > eps * fabs(romb[0])) { epsit_cnt = 0; continue; } ++epsit_cnt; if (i >= itmin && epsit_cnt >= epsit) return romb[0]; } } return DBL_MAX; } int BLAST_Gcd(int a, int b) { int c; b = fabs(b); if (b > a) c=a, a=b, b=c; while (b != 0) { c = a%b; a = b; b = c; } return a; } int BLAST_Gdb3(int* a, int* b, int* c) { int g; if (*b == 0) g = BLAST_Gcd(*a, *c); else g = BLAST_Gcd(*a, BLAST_Gcd(*b, *c)); if (g > 1) { *a /= g; *b /= g; *c /= g; } return g; } long BLAST_Nint(double x) { x += (x >= 0. ? 0.5 : -0.5); return (long)x; } double BLAST_Powi(double x, int n) { double y; if (n == 0) return 1.; if (x == 0.) { if (n < 0) { return DBL_MAX; } return 0.; } if (n < 0) { x = 1./x; n = -n; } y = 1.; while (n > 0) { if (n & 1) y *= x; n /= 2; x *= x; } return y; } double BLAST_LnFactorial (double x) { if( x <= 0.0) return 0.0; else return s_LnGamma(x + 1.0); } /* * =========================================================================== * * $Log: ncbi_math.c,v $ * Revision 1.16 2005/04/27 19:06:25 coulouri * remove incorrect optimization * * Revision 1.15 2005/03/10 16:10:58 papadopo * doxygen fixes * * Revision 1.14 2005/03/08 18:28:55 papadopo * do not use a const int to declare the dimension of an array * * Revision 1.13 2005/03/08 17:42:29 papadopo * add doxygen comments, refactor several functions * * Revision 1.12 2005/03/07 18:46:05 camacho * Removed dead code * * Revision 1.11 2004/11/18 21:26:15 dondosha * Added BLAST_Gdb3, needed for greedy alignment; removed extern from function signatures; renamed static functions according to C++ toolkit guidelines * * Revision 1.10 2004/11/02 17:56:48 camacho * Add DOXYGEN_SKIP_PROCESSING to guard rcsid string * * Revision 1.9 2004/06/08 17:30:07 dondosha * Compiler warnings fixes * * Revision 1.8 2004/05/19 14:52:03 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.7 2003/12/05 16:03:57 camacho * Remove compiler warnings * * Revision 1.6 2003/09/26 20:39:32 dondosha * Rearranged code so it compiles * * Revision 1.5 2003/09/26 19:01:59 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:36:29 dondosha * Removed Nlm_ prefix from math functions definitions * * Revision 1.3 2003/08/25 22:32:51 dondosha * Added #ifndef for definition of DBL_EPSILON * * Revision 1.2 2003/08/11 15:02:00 dondosha * Added algo/blast/core to all #included headers * * Revision 1.1 2003/08/02 16:31:48 camacho * Moved ncbimath.c -> ncbi_math.c * * Revision 1.1 2003/08/01 21:03:46 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ theseus_src/libdltmath/ncbi_math.h000644 000765 000765 00000017055 12153671503 020751 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ theseus_src/libdltmath/quicksort.c000644 000765 000765 00000020107 12153671503 021034 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ /* -/_|:|_|_\- */ #include #include #include #include "quicksort.h" /* 15 is pretty good -- any array segment below this gets insorted */ #ifndef CUTOFF # define CUTOFF 15 #endif extern void swapd(double *x, double *y) { double tempd; tempd = *x; *x = *y; *y = tempd; } extern void swapc(char **x, char **y) { char *tempc; tempc = *x; *x = *y; *y = tempc; } /* | void | partial_quicksort (KEY_T *array1, COARRAY_T *array2, int lower, int upper) | | Abstract: | Sort array1[lower..upper] into a partial order | leaving segments which are CUTOFF elements long | unsorted internally. | | Efficiency: | I use a randomly generated pivot, which ensures maximum | average efficiency. Also, you could use median of three | method to choose a pivot, or just use the first item | in the array (very bad if array is almost presorted). | | Method: | Partial Quicksort with a sentinel (Robert Sedgewick) | | !! NOTE: | array1[upper+1] must hold the maximum possible key. */ void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper) { int i, j, random_index; KEY_T pivot; if (upper - lower > CUTOFF) { swapd(&array1[lower], &array1[(upper+lower)/2]); swapc(&array2[lower], &array2[(upper+lower)/2]); i = lower; j = upper + 1; /* pivot = array1[lower]; */ srand(time(NULL)); random_index = (int) ( (double)(upper - lower) * (double) rand() / (double) RAND_MAX ) + lower; pivot = array1[random_index]; while (1) { /* * ---------------------- !! NOTE ---------------------- * ignoring NOTE above can lead to an infinite loop here * ----------------------------------------------------- */ do i++; while (LT(array1[i], pivot)); do j--; while (GT(array1[j], pivot)); if (j > i) { swapd(&array1[i], &array1[j]); swapc(&array2[i], &array2[j]); } else break; } swapd(&array1[lower], &array1[j]); swapc(&array2[lower], &array2[j]); partial_quicksort2 (array1, array2, lower, j - 1); partial_quicksort2 (array1, array2, i, upper); } } void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper) { int i, j, random_index; KEY_T pivot; if (upper - lower > CUTOFF) { swapd(&array1[lower], &array1[(upper+lower)/2]); swapd(&array2[lower], &array2[(upper+lower)/2]); i = lower; j = upper + 1; /* pivot = array1[lower]; */ srand(time(NULL)); random_index = (int) ( (double)(upper - lower) * (double) rand() / (double) RAND_MAX ) + lower; pivot = array1[random_index]; while (1) { /* * ---------------------- !! NOTE ---------------------- * ignoring NOTE above can lead to an infinite loop here * ----------------------------------------------------- */ do i++; while (LT(array1[i], pivot)); do j--; while (GT(array1[j], pivot)); if (j > i) { swapd(&array1[i], &array1[j]); swapd(&array2[i], &array2[j]); } else break; } swapd(&array1[lower], &array1[j]); swapd(&array2[lower], &array2[j]); partial_quicksort2d (array1, array2, lower, j - 1); partial_quicksort2d (array1, array2, i, upper); } } void partial_quicksort (KEY_T *array, int lower, int upper) { int i, j, random_index; KEY_T pivot; if (upper - lower > CUTOFF) { swapd(&array[lower], &array[(upper+lower)/2]); i = lower; j = upper + 1; /* pivot = array1[lower]; */ srand(time(NULL)); random_index = (int) ( (double)(upper - lower) * (double) rand() / (double) RAND_MAX ) + lower; pivot = array[random_index]; while (1) { /* * ---------------------- !! NOTE ---------------------- * ignoring NOTE above can lead to an infinite loop here * ----------------------------------------------------- */ do i++; while (LT(array[i], pivot)); do j--; while (GT(array[j], pivot)); if (j > i) { swapd(&array[i], &array[j]); } else break; } swapd(&array[lower], &array[j]); partial_quicksort (array, lower, j - 1); partial_quicksort (array, i, upper); } } /* | void insort (KEY_T array1[], int len) | | Abstract: Sort array1[0..len-1] into increasing order. | | Method: Optimized insertion-sort (ala Jon Bentley) */ void insort2 (KEY_T *array1, COARRAY_T *array2, int len) { int i, j; KEY_T temp1; COARRAY_T temp2; for (i = 1; i < len; ++i) { j = i; temp1 = array1[j]; temp2 = array2[j]; while ((j > 0) && GT(array1[j-1], temp1)) { array1[j] = array1[j-1]; array2[j] = array2[j-1]; j--; } array1[j] = temp1; array2[j] = temp2; } } void insort2d (KEY_T *array1, KEY_T *array2, int len) { int i, j; KEY_T temp1; KEY_T temp2; for (i = 1; i < len; ++i) { j = i; temp1 = array1[j]; temp2 = array2[j]; while ((j > 0) && GT(array1[j-1], temp1)) { array1[j] = array1[j-1]; array2[j] = array2[j-1]; j--; } array1[j] = temp1; array2[j] = temp2; } } void insort (KEY_T *array, int len) { int i, j; KEY_T temp; for (i = 1; i < len; ++i) { j = i; temp = array[j]; while ((j > 0) && GT(array[j-1], temp)) { array[j] = array[j-1]; j--; } array[j] = temp; } } /* | void quicksort (KEY_T array1[], int len) | | Abstract: | Sort array1[0..len-1] into increasing order. | | Method: | Use partial_quicksort() with a sentinel (ala Sedgewick) | to reach a partial order, leave the unsorted segments of | length <= CUTOFF to low-overhead straight insertion sort. | | !! NOTE: | array1[len] must be a "sentinel" -- the largest | possible value (e.g, array1[len] = HUGE_VAL;) */ void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len) { partial_quicksort2 (array1, array2, 0, len - 1); insort2 (array1, array2, len); } void quicksort2d (KEY_T *array1, KEY_T *array2, int len) { partial_quicksort2d (array1, array2, 0, len - 1); insort2d (array1, array2, len); } void quicksort (KEY_T *array, int len) { partial_quicksort (array, 0, len - 1); insort (array, len); } theseus_src/libdltmath/quicksort.h000644 000765 000765 00000005217 12153671503 021046 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif theseus_src/libdltmath/RegGamma.c000644 000765 000765 00000054204 12153671503 020475 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ /* ------------------------------------------------------------------------- * This is an ANSI C library that can be used to evaluate the probability * density functions (pdf's), cumulative distribution functions (cdf's), and * inverse distribution functions (idf's) for a variety of discrete and * continuous random variables. * * The following notational conventions are used * x : possible value of the random variable * u : real variable (probability) between 0.0 and 1.0 * a, b, n, p, m, s : distribution-specific parameters * * There are pdf's, cdf's and idf's for 6 discrete random variables * * Random Variable Range (x) Mean Variance * * Bernoulli(p) 0..1 p p*(1-p) * Binomial(n, p) 0..n n*p n*p*(1-p) * Equilikely(a, b) a..b (a+b)/2 ((b-a+1)*(b-a+1)-1)/12 * Geometric(p) 0... p/(1-p) p/((1-p)*(1-p)) * Pascal(n, p) 0... n*p/(1-p) n*p/((1-p)*(1-p)) * Poisson(m) 0... m m * * and for 7 continuous random variables * * Uniform(a, b) a < x < b (a+b)/2 (b-a)*(b-a)/12 * Exponential(m) x > 0 m m*m * Erlang(n, b) x > 0 n*b n*b*b * Normal(m, s) all x m s*s * Lognormal(a, b) x > 0 see below * Chisquare(n) x > 0 n 2*n * Student(n) all x 0 (n > 1) n/(n-2) (n > 2) * * For the Lognormal(a, b), the mean and variance are * * mean = Exp(a + 0.5*b*b) * variance = (Exp(b*b) - 1)*Exp(2*a + b*b) * * Name : rvms.c (Random Variable ModelS) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-22-97 * ------------------------------------------------------------------------- */ #include #include #include "rvms.h" #define TINY 1.0e-10 #define SQRT2PI 2.506628274631 /* sqrt(2 * pi) */ static double pdfStandard(double x); static double cdfStandard(double x); static double idfStandard(double u); static double LogGamma(double a); static double LogBeta(double a, double b); double InGamma(double a, double b); double InBeta(double a, double b, double x); double pdfBernoulli(double p, long x) /* ======================================= * NOTE: use 0.0 < p < 1.0 and 0 <= x <= 1 * ======================================= */ { return ((x == 0) ? 1.0 - p : p); } double cdfBernoulli(double p, long x) /* ======================================= * NOTE: use 0.0 < p < 1.0 and 0 <= x <= 1 * ======================================= */ { return ((x == 0) ? 1.0 - p : 1.0); } long idfBernoulli(double p, double u) /* ========================================= * NOTE: use 0.0 < p < 1.0 and 0.0 < u < 1.0 * ========================================= */ { return ((u < 1.0 - p) ? 0 : 1); } double pdfEquilikely(long a, long b, long x) /* ============================================ * NOTE: use a <= x <= b * ============================================ */ { return (1.0 / (b - a + 1.0)); } double cdfEquilikely(long a, long b, long x) /* ============================================ * NOTE: use a <= x <= b * ============================================ */ { return ((x - a + 1.0) / (b - a + 1.0)); } long idfEquilikely(long a, long b, double u) /* ============================================ * NOTE: use a <= b and 0.0 < u < 1.0 * ============================================ */ { return (a + (long) (u * (b - a + 1))); } double pdfBinomial(long n, double p, long x) /* ============================================ * NOTE: use 0 <= x <= n and 0.0 < p < 1.0 * ============================================ */ { double s, t; s = LogChoose(n, x); t = x * log(p) + (n - x) * log(1.0 - p); return (exp(s + t)); } double cdfBinomial(long n, double p, long x) /* ============================================ * NOTE: use 0 <= x <= n and 0.0 < p < 1.0 * ============================================ */ { if (x < n) return (1.0 - InBeta(x + 1, n - x, p)); else return (1.0); } long idfBinomial(long n, double p, double u) /* ================================================= * NOTE: use 0 <= n, 0.0 < p < 1.0 and 0.0 < u < 1.0 * ================================================= */ { long x = (long) (n * p); /* start searching at the mean */ if (cdfBinomial(n, p, x) <= u) while (cdfBinomial(n, p, x) <= u) x++; else if (cdfBinomial(n, p, 0) <= u) while (cdfBinomial(n, p, x - 1) > u) x--; else x = 0; return (x); } double pdfGeometric(double p, long x) /* ===================================== * NOTE: use 0.0 < p < 1.0 and x >= 0 * ===================================== */ { return ((1.0 - p) * exp(x * log(p))); } double cdfGeometric(double p, long x) /* ===================================== * NOTE: use 0.0 < p < 1.0 and x >= 0 * ===================================== */ { return (1.0 - exp((x + 1) * log(p))); } long idfGeometric(double p, double u) /* ========================================= * NOTE: use 0.0 < p < 1.0 and 0.0 < u < 1.0 * ========================================= */ { return ((long) (log(1.0 - u) / log(p))); } double pdfPascal(long n, double p, long x) /* =========================================== * NOTE: use n >= 1, 0.0 < p < 1.0, and x >= 0 * =========================================== */ { double s, t; s = LogChoose(n + x - 1, x); t = x * log(p) + n * log(1.0 - p); return (exp(s + t)); } double cdfPascal(long n, double p, long x) /* =========================================== * NOTE: use n >= 1, 0.0 < p < 1.0, and x >= 0 * =========================================== */ { return (1.0 - InBeta(x + 1, n, p)); } long idfPascal(long n, double p, double u) /* ================================================== * NOTE: use n >= 1, 0.0 < p < 1.0, and 0.0 < u < 1.0 * ================================================== */ { long x = (long) (n * p / (1.0 - p)); /* start searching at the mean */ if (cdfPascal(n, p, x) <= u) while (cdfPascal(n, p, x) <= u) x++; else if (cdfPascal(n, p, 0) <= u) while (cdfPascal(n, p, x - 1) > u) x--; else x = 0; return (x); } double pdfPoisson(double m, long x) /* =================================== * NOTE: use m > 0 and x >= 0 * =================================== */ { double t; t = - m + x * log(m) - LogFactorial(x); return (exp(t)); } double cdfPoisson(double m, long x) /* =================================== * NOTE: use m > 0 and x >= 0 * =================================== */ { return (1.0 - InGamma(x + 1, m)); } long idfPoisson(double m, double u) /* =================================== * NOTE: use m > 0 and 0.0 < u < 1.0 * =================================== */ { long x = (long) m; /* start searching at the mean */ if (cdfPoisson(m, x) <= u) while (cdfPoisson(m, x) <= u) x++; else if (cdfPoisson(m, 0) <= u) while (cdfPoisson(m, x - 1) > u) x--; else x = 0; return (x); } double pdfUniform(double a, double b, double x) /* =============================================== * NOTE: use a < x < b * =============================================== */ { return (1.0 / (b - a)); } double cdfUniform(double a, double b, double x) /* =============================================== * NOTE: use a < x < b * =============================================== */ { return ((x - a) / (b - a)); } double idfUniform(double a, double b, double u) /* =============================================== * NOTE: use a < b and 0.0 < u < 1.0 * =============================================== */ { return (a + (b - a) * u); } double pdfExponential(double m, double x) /* ========================================= * NOTE: use m > 0 and x > 0 * ========================================= */ { return ((1.0 / m) * exp(- x / m)); } double cdfExponential(double m, double x) /* ========================================= * NOTE: use m > 0 and x > 0 * ========================================= */ { return (1.0 - exp(- x / m)); } double idfExponential(double m, double u) /* ========================================= * NOTE: use m > 0 and 0.0 < u < 1.0 * ========================================= */ { return (- m * log(1.0 - u)); } double pdfErlang(long n, double b, double x) /* ============================================ * NOTE: use n >= 1, b > 0, and x > 0 * ============================================ */ { double t; t = (n - 1) * log(x / b) - (x / b) - log(b) - LogGamma(n); return (exp(t)); } double cdfErlang(long n, double b, double x) /* ============================================ * NOTE: use n >= 1, b > 0, and x > 0 * ============================================ */ { return (InGamma(n, x / b)); } double idfErlang(long n, double b, double u) /* ============================================ * NOTE: use n >= 1, b > 0 and 0.0 < u < 1.0 * ============================================ */ { double t, x = n * b; /* initialize to the mean, then */ do { /* use Newton-Raphson iteration */ t = x; x = t + (u - cdfErlang(n, b, t)) / pdfErlang(n, b, t); if (x <= 0.0) x = 0.5 * t; } while (fabs(x - t) >= TINY); return (x); } static double pdfStandard(double x) /* =================================== * NOTE: x can be any value * =================================== */ { return (exp(- 0.5 * x * x) / SQRT2PI); } static double cdfStandard(double x) /* =================================== * NOTE: x can be any value * =================================== */ { double t; t = InGamma(0.5, 0.5 * x * x); if (x < 0.0) return (0.5 * (1.0 - t)); else return (0.5 * (1.0 + t)); } static double idfStandard(double u) /* =================================== * NOTE: 0.0 < u < 1.0 * =================================== */ { double t, x = 0.0; /* initialize to the mean, then */ do { /* use Newton-Raphson iteration */ t = x; x = t + (u - cdfStandard(t)) / pdfStandard(t); } while (fabs(x - t) >= TINY); return (x); } double pdfNormal(double m, double s, double x) /* ============================================== * NOTE: x and m can be any value, but s > 0.0 * ============================================== */ { double t = (x - m) / s; return (pdfStandard(t) / s); } double cdfNormal(double m, double s, double x) /* ============================================== * NOTE: x and m can be any value, but s > 0.0 * ============================================== */ { double t = (x - m) / s; return (cdfStandard(t)); } double idfNormal(double m, double s, double u) /* ======================================================= * NOTE: m can be any value, but s > 0.0 and 0.0 < u < 1.0 * ======================================================= */ { return (m + s * idfStandard(u)); } double pdfLognormal(double a, double b, double x) /* =================================================== * NOTE: a can have any value, but b > 0.0 and x > 0.0 * =================================================== */ { double t = (log(x) - a) / b; return (pdfStandard(t) / (b * x)); } double cdfLognormal(double a, double b, double x) /* =================================================== * NOTE: a can have any value, but b > 0.0 and x > 0.0 * =================================================== */ { double t = (log(x) - a) / b; return (cdfStandard(t)); } double idfLognormal(double a, double b, double u) /* ========================================================= * NOTE: a can have any value, but b > 0.0 and 0.0 < u < 1.0 * ========================================================= */ { double t; t = a + b * idfStandard(u); return (exp(t)); } double pdfChisquare(long n, double x) /* ===================================== * NOTE: use n >= 1 and x > 0.0 * ===================================== */ { double t, s = n / 2.0; t = (s - 1.0) * log(x / 2.0) - (x / 2.0) - log(2.0) - LogGamma(s); return (exp(t)); } double cdfChisquare(long n, double x) /* ===================================== * NOTE: use n >= 1 and x > 0.0 * ===================================== */ { return (InGamma(n / 2.0, x / 2)); } double idfChisquare(long n, double u) /* ===================================== * NOTE: use n >= 1 and 0.0 < u < 1.0 * ===================================== */ { double t, x = n; /* initialize to the mean, then */ do { /* use Newton-Raphson iteration */ t = x; x = t + (u - cdfChisquare(n, t)) / pdfChisquare(n, t); if (x <= 0.0) x = 0.5 * t; } while (fabs(x - t) >= TINY); return (x); } double pdfStudent(long n, double x) /* =================================== * NOTE: use n >= 1 and x > 0.0 * =================================== */ { double s, t; s = -0.5 * (n + 1) * log(1.0 + ((x * x) / (double) n)); t = -LogBeta(0.5, n / 2.0); return (exp(s + t) / sqrt((double) n)); } double cdfStudent(long n, double x) /* =================================== * NOTE: use n >= 1 and x > 0.0 * =================================== */ { double s, t; t = (x * x) / (n + x * x); s = InBeta(0.5, n / 2.0, t); if (x >= 0.0) return (0.5 * (1.0 + s)); else return (0.5 * (1.0 - s)); } double idfStudent(long n, double u) /* =================================== * NOTE: use n >= 1 and 0.0 < u < 1.0 * =================================== */ { double t, x = 0.0; /* initialize to the mean, then */ do { /* use Newton-Raphson iteration */ t = x; x = t + (u - cdfStudent(n, t)) / pdfStudent(n, t); } while (fabs(x - t) >= TINY); return (x); } /* =================================================================== * The six functions that follow are a 'special function' mini-library * used to support the evaluation of pdf, cdf and idf functions. * =================================================================== */ static double LogGamma(double a) /* ======================================================================== * LogGamma returns the natural log of the gamma function. * NOTE: use a > 0.0 * * The algorithm used to evaluate the natural log of the gamma function is * based on an approximation by C. Lanczos, SIAM J. Numerical Analysis, B, * vol 1, 1964. The constants have been selected to yield a relative error * which is less than 2.0e-10 for all positive values of the parameter a. * ======================================================================== */ { double s[6], sum, temp; int i; s[0] = 76.180091729406 / a; s[1] = -86.505320327112 / (a + 1.0); s[2] = 24.014098222230 / (a + 2.0); s[3] = -1.231739516140 / (a + 3.0); s[4] = 0.001208580030 / (a + 4.0); s[5] = -0.000005363820 / (a + 5.0); sum = 1.000000000178; for (i = 0; i < 6; i++) sum += s[i]; temp = (a - 0.5) * log(a + 4.5) - (a + 4.5) + log(SQRT2PI * sum); return (temp); } double LogFactorial(long n) /* ================================================================== * LogFactorial(n) returns the natural log of n! * NOTE: use n >= 0 * * The algorithm used to evaluate the natural log of n! is based on a * simple equation which relates the gamma and factorial functions. * ================================================================== */ { return (LogGamma(n + 1)); } static double LogBeta(double a, double b) /* ====================================================================== * LogBeta returns the natural log of the beta function. * NOTE: use a > 0.0 and b > 0.0 * * The algorithm used to evaluate the natural log of the beta function is * based on a simple equation which relates the gamma and beta functions. * */ { return (LogGamma(a) + LogGamma(b) - LogGamma(a + b)); } double LogChoose(long n, long m) /* ======================================================================== * LogChoose returns the natural log of the binomial coefficient C(n,m). * NOTE: use 0 <= m <= n * * The algorithm used to evaluate the natural log of a binomial coefficient * is based on a simple equation which relates the beta function to a * binomial coefficient. * ======================================================================== */ { if (m > 0) return (-LogBeta(m, n - m + 1) - log(m)); else return (0.0); } double InGamma(double a, double x) /* ======================================================================== * Evaluates the incomplete gamma function. * NOTE: use a > 0.0 and x >= 0.0 * * The algorithm used to evaluate the incomplete gamma function is based on * Algorithm AS 32, J. Applied Statistics, 1970, by G. P. Bhattacharjee. * See also equations 6.5.29 and 6.5.31 in the Handbook of Mathematical * Functions, Abramowitz and Stegum (editors). The absolute error is less * than 1e-10 for all non-negative values of x. * ======================================================================== */ { double t, sum, term, factor, f, g, c[2], p[3], q[3]; long n; int cnt, itmax = 300; if (x > 0.0) factor = exp(-x + a * log(x) - LogGamma(a)); else factor = 0.0; if (x < a + 1.0) { /* evaluate as an infinite series - */ t = a; /* A & S equation 6.5.29 */ term = 1.0 / a; sum = term; cnt = 0; while (term >= TINY * sum && cnt < itmax) /* sum until 'term' is small */ { cnt++; t++; term *= x / t; sum += term; } return (factor * sum); } else { /* evaluate as a continued fraction - */ p[0] = 0.0; /* A & S eqn 6.5.31 with the extended */ q[0] = 1.0; /* pattern 2-a, 2, 3-a, 3, 4-a, 4,... */ p[1] = 1.0; /* - see also A & S sec 3.10, eqn (3) */ q[1] = x; f = p[1] / q[1]; n = 0; cnt = 0; do { /* recursively generate the continued */ g = f; /* fraction 'f' until two consecutive */ n++; /* values are small */ cnt++; if ((n % 2) > 0) { c[0] = ((double) (n + 1) / 2) - a; c[1] = 1.0; } else { c[0] = (double) n / 2; c[1] = x; } p[2] = c[1] * p[1] + c[0] * p[0]; q[2] = c[1] * q[1] + c[0] * q[0]; if (q[2] != 0.0) { /* rescale to avoid overflow */ p[0] = p[1] / q[2]; q[0] = q[1] / q[2]; p[1] = p[2] / q[2]; q[1] = 1.0; f = p[1]; } } while (cnt < itmax && ((fabs(f - g) >= TINY) || (q[1] != 1.0))); return (1.0 - factor * f); } } double InGammaQ(double a, double x) { return(1.0 - InGamma(a, x)); } double InGammaP(double a, double x) { return(InGamma(a, x)); } double InBeta(double a, double b, double x) /* ======================================================================= * Evaluates the incomplete beta function. * NOTE: use a > 0.0, b > 0.0 and 0.0 <= x <= 1.0 * * The algorithm used to evaluate the incomplete beta function is based on * equation 26.5.8 in the Handbook of Mathematical Functions, Abramowitz * and Stegum (editors). The absolute error is less than 1e-10 for all x * between 0 and 1. * ======================================================================= */ { double t, factor, f, g, c, p[3], q[3]; int swap; long n; if (x > (a + 1.0) / (a + b + 1.0)) { /* to accelerate convergence */ swap = 1; /* complement x and swap a & b */ x = 1.0 - x; t = a; a = b; b = t; } else /* do nothing */ swap = 0; if (x > 0) factor = exp(a * log(x) + b * log(1.0 - x) - LogBeta(a,b)) / a; else factor = 0.0; p[0] = 0.0; q[0] = 1.0; p[1] = 1.0; q[1] = 1.0; f = p[1] / q[1]; n = 0; do { /* recursively generate the continued */ g = f; /* fraction 'f' until two consecutive */ n++; /* values are small */ if ((n % 2) > 0) { t = (double) (n - 1) / 2; c = -(a + t) * (a + b + t) * x / ((a + n - 1.0) * (a + n)); } else { t = (double) n / 2; c = t * (b - t) * x / ((a + n - 1.0) * (a + n)); } p[2] = p[1] + c * p[0]; q[2] = q[1] + c * q[0]; if (q[2] != 0.0) { /* rescale to avoid overflow */ p[0] = p[1] / q[2]; q[0] = q[1] / q[2]; p[1] = p[2] / q[2]; q[1] = 1.0; f = p[1]; } if (n > 300) /* DLT */ { printf(" WARNING989: Maximum iterations in InBeta\n"); break; } } while ((fabs(f - g) >= TINY) || (q[1] != 1.0)); if (swap) return (1.0 - factor * f); else return (factor * f); } theseus_src/libdltmath/RegGamma.h000644 000765 000765 00000003054 12153671503 020477 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif theseus_src/libdltmath/rvms.h000644 000765 000765 00000005711 12153671503 020010 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif theseus_src/libdltmath/specfunc.c000644 000765 000765 00000033655 12153671503 020632 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "specfunc.h" #define ITMAX 1000 #define EPS 1e-8 /* Calculates the "probabilists" Hermite polynomial */ double Hermite(const int n, const double x) { double a, b, result = 0.0; int i; // Prepare A and B a = 1.0; b = x; // Special cases: N=0 or N=1 if (n == 0) return(a); else if (n == 1) return(b); else { // General case: n >= 2 for(i = 1; i < n; ++i) { result = (x * b) - (i * a); a = b; b = result; } return(result); } } static double Factorial(long unsigned int N) { int i; double F; if (N == 1 || N == 0) return(1.0); F = 1.0; for (i = 1; i <= N; ++i) F *= (double) i; return (F); } /* http://mathworld.wolfram.com/ModifiedBesselFunctionoftheFirstKind.html */ /* Computes the 0th order modified Bessel function of the first kind NOT the Bessel function of the first kind. */ double BesselI(const double nu, const double z) { int k, iters = 200; double term, sum; sum = 0.0; for (k = 0; k < iters; ++k) { term = pow(0.25*z*z, k) / (Factorial(k) * tgamma(nu + k + 1)); sum += term; if (fabs(term < FLT_EPSILON)) break; } return(pow(0.5 * z, nu) * sum); } double BesselI0(const double z) { int k, iters = 200; double term, sum; sum = 0.0; for (k = 0; k < iters; ++k) { term = pow(0.25*z*z, k) / (Factorial(k) * tgamma(k + 1)); sum += term; if (fabs(term < FLT_EPSILON)) break; } return(sum); } double BesselI1(const double z) { int k, iters = 200; double term, sum; sum = 0.0; for (k = 0; k < iters; ++k) { term = pow(0.25*z*z, k) / (Factorial(k) * tgamma(k + 2)); sum += term; if (fabs(term < FLT_EPSILON)) break; } return(0.5 * z * sum); } /* Izero() computes the 0th order modified bessel function of the first kind. */ #define IzeroEPSILON 1E-21 /* Max error acceptable in Izero */ double Izero(const double x) { double sum, u, halfx, temp; long n; sum = u = n = 1; halfx = 0.5*x; do { temp = halfx/(double)n; n += 1; temp *= temp; u *= temp; sum += u; } while (u >= IzeroEPSILON*sum); return(sum); } #undef IzeroEPSILON #define ACC 40.0 #define BIGNO 1.0e10 #define BIGNI 1.0e-10 /* Evaluate modified Bessel function In(x) for n >= 0*/ double bessi(const int n, const double x) { int j; double bi, bim, bip, tox, ans; if (n < 0) return(0.0); if (n == 0) return(bessi0(x)); if (n == 1) return(bessi1(x)); if (x == 0.0) return (0.0); else { tox = 2.0/fabs(x); bip = ans = 0.0; bi = 1.0; for (j = 2*(n + (int)sqrt(ACC*n)); j > 0; j--) { bim = bip + j*tox*bi; bip = bi; bi = bim; if (fabs(bi) > BIGNO) { ans *= BIGNI; bi *= BIGNI; bip *= BIGNI; } if (j == n) ans = bip; } ans *= Izero(x)/bi; return (x < 0.0 && n%2 == 1 ? -ans : ans); } } #undef ACC #undef BIGNO #undef BIGNI /* Evaluate modified Bessel function In(x) and n=0. M.Abramowitz and I.A.Stegun (1964) _Handbook of Mathematical Functions_ Applied Mathematics Series vol. 55, Washington. */ double bessi0(const double x) { double ax = fabs(x); double ans, y; if (ax < 3.75) { y = x/3.75; y = y*y; ans = 1.0 + y*(3.5156229 + y*(3.0899424 + y*(1.2067492 + y*(0.2659732 + y*(0.360768e-1 + y*0.45813e-2))))); } else { y = 3.75 / ax; ans = (exp(ax)/sqrt(ax))*(0.39894228 + y*(0.1328592e-1 + y*(0.225319e-2 + y*(-0.157565e-2 + y*(0.916281e-2 + y*(-0.2057706e-1 + y*(0.2635537e-1 + y*(-0.1647633e-1 + y*0.392377e-2)))))))); } /* printf("\nBesselI: % e % e % e", ans, Izero(x), ans-Izero(x)); */ return(ans); } /*---------------------------------------------------*/ /* Evaluate modified Bessel function In(x) and n=1. */ /*---------------------------------------------------*/ double bessi1(const double x) { double ax, ans, y; if ((ax=fabs(x)) < 3.75) { y=x/3.75,y=y*y; ans=ax*(0.5+y*(0.87890594+y*(0.51498869+y*(0.15084934 +y*(0.2658733e-1+y*(0.301532e-2+y*0.32411e-3)))))); } else { y=3.75/ax; ans=0.2282967e-1+y*(-0.2895312e-1+y*(0.1787654e-1 -y*0.420059e-2)); ans=0.39894228+y*(-0.3988024e-1+y*(-0.362018e-2 +y*(0.163801e-2+y*(-0.1031555e-1+y*ans)))); ans *= (exp(ax)/sqrt(ax)); } return (x < 0.0 ? -ans : ans); } /* This is what MathWorld calls the \Gamma[a,z] http://mathworld.wolfram.com/IncompleteGammaFunction.html upper_incomplete_gamma(a, x) = gammq(a, x)*gamma(a) */ double UpperIncompleteGamma(const double a, const double x) { return(gammq(a, x) * tgamma(a)); } /* This what MathWorld calls the Regularized Gamma Function Q[a,z] http://mathworld.wolfram.com/RegularizedGammaFunction.html upper_incomplete_Gamma(a, x) / Gamma(a) = gammq(a, x) */ double gammq(const double a, const double x) { /* double amax = 1e8; */ if (x < 0.0 || a < 0.0) { fprintf(stderr, "\n ERROR13: Invalid arguments in gammq(): a:%e x:%e. \n", a, x); /* exit(EXIT_FAILURE); */ return(0.0); } /* DLT -- my own approximation for small a & x */ /* if (a < DBL_EPSILON) */ /* return(0.0); */ /* else if (x < DBL_EPSILON) */ /* return(1.0); */ /* DLT -- my own approximation for large a & x */ /* if (a > amax) */ /* { */ /* if (x < a) */ /* return(1.0); */ /* else if (x > a) */ /* return(0.0); */ /* else if (x == a) */ /* return 0.5; */ /* } */ if (x < (a + 1.0)) return(1.0 - gser(a, x)); else return(gcf(a, x)); } /* This what MathWorld calls the Regularized Gamma Function P[a,z] http://mathworld.wolfram.com/RegularizedGammaFunction.html lower_incomplete_gamma(a, x) / Gamma(a) = gammp(a, x) */ double gammp(const double a, const double x) { double amax = 1e7; if (x < 0.0 || a < 0.0) { fprintf(stderr, "\n ERROR12: Invalid arguments in gammp(). \n"); /* exit(EXIT_FAILURE); */ return(0.0); } /* DLT -- my own approximation for small a & x */ if (a < DBL_EPSILON) return(1.0); else if (x < DBL_EPSILON) return(0.0); /* DLT -- my own approximation for large a & x */ if (a > amax) { if (x < a) return(0.0); else if (x > a) return(1.0); else if (x == a) return 0.5; } if (x < (a + 1.0)) return(gser(a, x)); else return(1.0 - gcf(a, x)); } double gcf(double a, double x) { extern double lgamma(double xx); int i; double an, b, c, d, del, h; b = x + 1.0 - a; c = 1.0 / DBL_EPSILON; d = 1.0 / b; h = d; for (i = 1; i <= ITMAX; i++) { an = -i * (i - a); b += 2.0; d = an * d + b; if (fabs(d) < DBL_EPSILON) d = DBL_EPSILON; c = b + an / c; if (fabs(c) < DBL_EPSILON) c = DBL_EPSILON; d = 1.0 / d; del = d * c; h *= del; if (fabs(del - 1.0) < EPS) break; } if (i > ITMAX) { fprintf(stderr, "\n ERROR14: \'a\' param too large, ITMAX too small in gcf(). \n\n"); } return(exp(-x + a * log(x) - lgamma(a)) * h); } double gser(double a, double x) { extern double lgamma(double xx); int n; double sum, del, ap; if (x < 0.0) { fprintf(stderr, "\n ERROR15: x < 0.0 in routine gser(). \n\n"); exit(EXIT_FAILURE); } else if (x == 0.0) { return(0.0); } else { ap = a; del = sum = 1.0 / a; for (n = 1; n <= ITMAX; ++n) { ++ap; del *= x / ap; sum += del; if (fabs(del) < fabs(sum) * EPS) return(sum * exp(-x + a * log(x) - lgamma(a))); } } fprintf(stderr, "\n ERROR16: \'a\' param too large, ITMAX too small in gser(). \n\n"); return(0.0); } #undef ITMAX #undef EPS // double // lgamma(const double xx) // { // #ifndef __APPLE__ // // int j; // double x, y, tmp, ser; // static double cof[6] = // { // 76.18009172947146, -86.50532032941677, // 24.01409824083091, -1.231739572450155, // 0.1208650973866179e-2, -0.5395239384953e-5 // }; // // y = x = xx; // tmp = x + 5.5; // tmp -= (x + 0.5) * log(tmp); // ser = 1.000000000190015; // // for (j = 0; j <= 5; j++) // ser += (cof[j] / ++y); // // return(-tmp + log(2.5066282746310005 * ser/x)); // // #else // // extern double lgamma_r(double x, int *signgam); /* intrinsic function in math.h in OSX, linux, IRIX */ // int signgam; // double val; // // val = lgamma_r(xx, &signgam); // // return(val); // // #endif // } // // // double // tgamma(const double xx) // { // #ifndef __APPLE__ // // return(exp(lgamma(xx))); // // #else // // extern double lgamma_r(double x, int *signgam); /* intrinsic function in math.h in OSX, linux, IRIX */ // int *signgam = malloc(sizeof(int)); // double lg; // // lg = lgamma_r(xx, signgam); // lg = *signgam * exp(lg); // // free(signgam); // // return(lg); // // #endif // } #define MAXIT 200 #define EPS 1e12 double betai(double a, double b, double x) { double bt; if (x < 0.0 || x > 1.0) { fprintf(stderr, "\n\n ERROR: 0.0 < \'x\' = %12.3e > 1.0 in routine betai \n", x); exit(EXIT_FAILURE); } if (x == 0.0 || x == 1.0) bt = 0.0; else bt = exp(lgamma(a + b) - lgamma(a) - lgamma(b) + (a * log(x)) + (b * log(1.0 - x))); if (x < (a + 1.0) / (a + b + 2.0)) return(bt * betacf(a, b, x) / a); else return(1.0 - bt * betacf(b, a, 1.0 - x) / b); } double betacf(double a, double b, double x) { int m, m2; double aa, c, d, del, h, qab, qam, qap; qab = a + b; qap = a + 1.0; qam = a - 1.0; c = 1.0; d = 1.0 - qab * x / qap; if (fabs(d) < DBL_EPSILON) d = DBL_EPSILON; d = 1.0 / d; h = d; for (m = 1; m <= MAXIT; m++) { m2 = 2 * m; aa = m * (b - m) * x / ((qam + m2) * (a + m2)); d = 1.0 + aa * d; if (fabs(d) < DBL_EPSILON) d = DBL_EPSILON; c = 1.0 + aa / c; if (fabs(c) < DBL_EPSILON) c = DBL_EPSILON; d = 1.0 / d; h *= d * c; aa = -(a + m) * (qab + m) * x / ((a + m2) * (qap + m2)); d = 1.0 + aa * d; if (fabs(d) < DBL_EPSILON) d = DBL_EPSILON; c = 1.0 + aa / c; if (fabs(c) < DBL_EPSILON) c = DBL_EPSILON; d = 1.0 / d; del = d * c; h *= del; if (fabs(del - 1.0) < EPS) break; } if (m > MAXIT) { fprintf(stderr, "\n\n ERROR: a or b too big, or MAXIT too small in betacf \n"); exit(EXIT_FAILURE); } return (h); } double beta(double z, double w) { return(exp(lgamma(z) + lgamma(w) - lgamma(z + w))); } #undef MAXIT #undef EPS int findmin(const double *vec, const int len) { int i, mini = 0; double min = DBL_MAX; for (i = 0; i < len; ++i) { if (min > vec[i]) { min = vec[i]; mini = i; } } return(mini); } int findmax(const double *vec, const int len) { int i, maxi = 0; double max = -DBL_MAX; for (i = 0; i < len; ++i) { if (max < vec[i]) { max = vec[i]; maxi = i; } } return(maxi); } double mymaxdbl(const double x, const double y) { if (x > y) return(x); else return(y); } double mymindbl(const double x, const double y) { if (x < y) return(x); else return(y); } int mymaxint(const int x, const int y) { if (x > y) return(x); else return(y); } int myminint(const int x, const int y) { if (x < y) return(x); else return(y); } int myround(const double num) { if (num - (int) num >= 0.5) return(ceil(num)); else return(floor(num)); } double mysquare(const double val) { return(val * val); } double mycube(const double val) { return(val * val * val); } double mypow4(double val) { val *= val; return(val * val); } theseus_src/libdltmath/specfunc.h000644 000765 000765 00000004152 12153671503 020625 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double Hermite(const int n, const double x); double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); int findmin(const double *vec, const int len); int findmax(const double *vec, const int len); double mymaxdbl(const double x, const double y); double mymindbl(const double x, const double y); int mymaxint(const int x, const int y); int myminint(const int x, const int y); int myround(const double num); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif theseus_src/libdltmath/VecUtils.c000644 000765 000765 00000006220 12153671503 020546 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "VecUtils.h" void VecPrint(double *vec, const int size) { int i; for (i = 0; i < size; ++i) printf(" %4d [ % 14.8e ]\n", i, vec[i]); printf("\n"); fflush(NULL); } void InvRotVec(double *newvec, double *vec, double **rotmat) { int j, k; for (j = 0; j < 3; ++j) { newvec[j] = 0.0; for (k = 0; k < 3; ++k) newvec[j] += (vec[k] * rotmat[j][k]); } } void RotVec(double *newvec, double *vec, double **rotmat) { int j, k; for (j = 0; j < 3; ++j) { newvec[j] = 0.0; for (k = 0; k < 3; ++k) newvec[j] += (vec[k] * rotmat[k][j]); } } void InvRotVecAdd(double *newvec, double *vec, double **rotmat) { int j, k; for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) newvec[j] += (vec[k] * rotmat[j][k]); } void RotVecAdd(double *newvec, double *vec, double **rotmat) { int j, k; for (j = 0; j < 3; ++j) for (k = 0; k < 3; ++k) newvec[j] += (vec[k] * rotmat[k][j]); } int VecEq(const double *vec1, const double *vec2, const int len, const double tol) { int i; double sum, diff; sum = 0.0; for (i = 0; i < len; ++i) { diff = (vec1[i] - vec2[i]); if (vec1[i] + vec2[i] == 0.0) sum += 0.0; else sum += diff * diff / (vec1[i] + vec2[i]); } /* printf("\n %e", sqrt(0.5 * sum/len)); */ if (sqrt(0.5 * sum / len) > tol) return(0); else return(1); } void RevVecIp(double *vec, const int len) { int i; double tmp; for (i = 0; i < (len - 1) / 2; ++i) { tmp = vec[i]; vec[i] = vec[len-i-1]; vec[len-i-1] = tmp; } } double VecSmallest(double *vec, const int len) { int i; double smallest = DBL_MAX; for (i = 0; i < len; ++i) if (smallest > vec[i]) smallest = vec[i]; return(smallest); } double VecBiggest(double *vec, const int len) { int i; double biggest = -DBL_MAX; for (i = 0; i < len; ++i) if (biggest < vec[i]) biggest = vec[i]; return(biggest); } theseus_src/libdltmath/VecUtils.h000644 000765 000765 00000002713 12153671503 020556 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); void InvRotVecAdd(double *newvec, double *vec, double **rotmat); void RotVecAdd(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ theseus_src/libdistfit/beta_dist.c000644 000765 000765 00000017016 12153671503 020764 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "gamma_dist.h" #include "statistics.h" #include "DLTmath.h" #include "beta_dist.h" /* The beta distribution has the form p(x) dx = (Gamma(a + b)/(Gamma(a) Gamma(b))) x^(a-1) (1-x)^(b-1) dx */ /* Described in Knuth */ double beta_dev(const double a, const double b, const gsl_rng *r2) { double x1, x2, bdev; x1 = gamma_dev(1.0, a, r2); x2 = gamma_dev(1.0, b, r2); bdev = x1 / (x1 + x2); if (bdev >= 1.0) bdev = 1.0 - DBL_MIN; if (bdev <= 0.0) bdev = DBL_MIN; return(bdev); } double beta_pdf(const double x, const double a, const double b) { double p; if (x < 0.0 || x >= 1.0) { return(0.0); } else { /* gab = lgamma(a + b); */ /* ga = lgamma(a); */ /* gb = lgamma(b); */ p = pow (x, a - 1.0) * pow (1.0 - x, b - 1.0) / gsl_sf_lnbeta(a,b); return(p); } } double beta_lnpdf(const double x, const double a, const double b) { double p; if (x < 0.0 || x >= 1.0) { return(-INFINITY); } else { /* gab = lgamma(a + b); */ /* ga = lgamma(a); */ /* gb = lgamma(b); */ p = -gsl_sf_lnbeta(a,b) + (a - 1.0) * log(x) + (b - 1.0) * log(1.0 - x); return(p); } } double beta_cdf(const double x, const double a, const double b) { return(gsl_sf_beta_inc(a, b, x)); } double beta_sdf(const double x, const double a, const double b) { return(1.0 - beta_cdf(x, a, b)); } double beta_int(const double x, const double y, const double a, const double b) { return(gsl_sf_beta_inc(a, b, y) - gsl_sf_beta_inc(a, b, x)); } /* From Cover and Thomas (1991) _Elements of Information Theory_ */ double beta_logL(const double a, const double b) { double logL = -DBL_MAX; logL = lgamma(a) + lgamma(b) - lgamma(a + b) - (a - 1.0) * (gsl_sf_psi(a) - gsl_sf_psi(a + b)) - (b - 1.0) * (gsl_sf_psi(b) - gsl_sf_psi(a + b)); return(-logL); } /* Maximum likelihood fit. */ /* Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. We must solve the simultaneous equations: F_0 = E(logx) + digamma(a+b) - digamma(a) = 0 F_1 = E(log(1-x)) + digamma(a+b) - digamma(b) = 0 which imply: F_3 = digamma(a) - digamma(b) - E(logx) + E(log(1-x)) = 0 when these are zero the ML soln is found. The third equation is a measure of how good the ML solution is. I use 2-Dimensional Newton-Raphson to find the ML a and b (see NR 2nd ed. pp. 379-382) 2D Newton root finding requires the Jacobi matrix, which is the matrix of partial derivatives of a function that takes a vector of variables: J_ij = dF_i/dx_j where x_j is the jth variable (here there are two, a and b). The first derivative of the digamma fxn is, of course, the trigamma fxn. So, the first derivatives of the above two top equations are: J[0][0] = dF_0/da = trigamma(a+b) - trigamma(a) J[0][1] = dF_0/db = trigamma(a+b) J[1][0] = dF_1/da = trigamma(a+b) J[1][1] = dF_1/db = trigamma(a+b) - trigamma(b) I think (!). */ static void evalbetaML(double *x, double Elogx, double Elog1mx, double *fvec, double **fjac) { fvec[0] = Elogx + gsl_sf_psi(x[0] + x[1]) - gsl_sf_psi(x[0]); fvec[1] = Elog1mx + gsl_sf_psi(x[0] + x[1]) - gsl_sf_psi(x[1]); fjac[0][1] = fjac[1][0] = gsl_sf_psi_1(x[0] + x[1]); fjac[0][0] = fjac[0][1] - gsl_sf_psi_1(x[0]); fjac[1][1] = fjac[0][1] - gsl_sf_psi_1(x[1]); } static void mnewt_betaML(int ntrial, double *params, double Elogx, double Elog1mx, double tolx, double tolf) { int k, i, indx[2]; double errx, errf, d, fvec[2], **fjac, p[2]; /* fjac is the jacobian of the function vector, i.e. the matrix of partial deriviatives */ fjac = MatAlloc(2, 2); for (k = 0; k < ntrial; ++k) { evalbetaML(params, Elogx, Elog1mx, fvec, fjac); errf = 0.0; for (i = 0; i < 2; ++i) errf += fabs(fvec[i]); if (errf < tolf) break; for (i = 0; i < 2; ++i) p[i] = -fvec[i]; ludcmp(fjac, 2, indx, &d); lubksb(fjac, 2, indx, p); errx = 0.0; for (i = 0; i < 2; ++i) { errx += fabs(p[i]); params[i] += p[i]; } /* beta dist a and b cannot be less than zero */ for (i = 0; i < 2; ++i) { if (params[i] <= 0.0) params[i] = tolx; } //printf(" iter[%4d] a=%12.6e b=%12.6e\n", k, params[0], params[1]); //fflush(NULL); if (errx < tolx) break; } MatDestroy(&fjac); return; } /* Maximum likelihood fit of data to a beta distribution */ double beta_fit(const double *x, const int n, double *ra, double *rb, double *logL) { double nd = (double) n; double a, b, ave, var, xi; double guesses[2]; int i; double Elogx, Elog1mx; /* find constants for ML equations */ Elogx = Elog1mx = 0.0; for (i = 0; i < n; ++i) { xi = x[i]; if (xi < 0.0 || xi > 1.0) { fprintf(stderr, "\n ERROR345: beta distributed data must be >= 0.0 && <= 1.0"); return(-1.0); } else if (xi == 1.0) { Elogx += log(1.0 - DBL_EPSILON); Elog1mx += log(DBL_EPSILON); } else if (xi == 0.0) { Elogx += log(DBL_EPSILON); /* Elog1mx += 0.0 */ } else { Elogx += log(xi); Elog1mx += log(1.0 - xi); } } Elogx /= nd; Elog1mx /= nd; /* Method of moments initial guess at shape parameters. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 40. */ ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; var = 0.0; for (i = 0; i < n; ++i) var += mysquare(x[i] - ave); var /= (nd - 1.0); a = guesses[0] = ave * ((ave*(1.0 - ave)/var) - 1.0); b = guesses[1] = (1.0 - ave) * ((ave*(1.0 - ave)/var) - 1.0); /* make sure they aren't non-positive */ if (a <= 0.0) a = DBL_EPSILON; if (b <= 0.0) b = DBL_EPSILON; mnewt_betaML(100, guesses, Elogx, Elog1mx, 1e-9, 1e-9); *ra = guesses[0]; *rb = guesses[1]; /* printf("\n\nbeta logL %e\n", beta_logL(*ra, *rb)); */ return(chi_sqr_adapt(x, n, 0, logL, *ra, *rb, beta_pdf, beta_lnpdf, beta_int)); } theseus_src/libdistfit/beta_dist.h000644 000765 000765 00000003012 12153671503 020760 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef BETA_DIST_SEEN #define BETA_DIST_SEEN #include #include double beta_dev(const double a, const double b, const gsl_rng *r2); double beta_pdf(const double x, const double a, const double b); double beta_lnpdf(const double x, const double a, const double b); double beta_cdf(const double x, const double a, const double b); double beta_sdf(const double x, const double a, const double b); double beta_int(const double x, const double y, const double a, const double b); double beta_logL(const double a, const double b); double beta_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif theseus_src/libdistfit/betaprime_dist.c000644 000765 000765 00000017414 12153671503 022023 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include #include "gamma_dist.h" #include "statistics.h" #include "DLTmath.h" #include "betaprime_dist.h" /* The beta prime distribution has the form p(x) dx = (Gamma(a + b)/(Gamma(a) Gamma(b))) x^(a-1) (1+x)^(-a-b) dx */ double betaprime_dev(const double a, const double b, const gsl_rng *r2) { double x1, x2; x1 = gamma_dev(1.0, a, r2); x2 = gamma_dev(1.0, b, r2); return(x1 / x2); } double betaprime_pdf(const double x, const double a, const double b) { double p; if (x < 0.0) { return(0.0); } else { /* gab = lgamma(a + b); */ /* ga = lgamma(a); */ /* gb = lgamma(b); */ p = pow (x, a - 1.0) * pow (1.0 + x, - a - b) / gsl_sf_beta(a,b); return(p); } } double betaprime_lnpdf(const double x, const double a, const double b) { double p /* , gab, ga, gb */; if (x < 0.0) { return(-INFINITY); } else { /* gab = lgamma(a + b); */ /* ga = lgamma(a); */ /* gb = lgamma(b); */ //p = gab - ga - gb + (a - 1.0) * log(x) + (-a - b) * log(1.0 + x); p = -gsl_sf_lnbeta(a,b) + (a - 1.0) * log(x) + (-a - b) * log(1.0 + x); return(p); } } double betaprime_cdf(const double x, const double a, const double b) { return(gsl_cdf_fdist_P(b * x / a, 2.0*a, 2.0*b)); //return(pow(x,a) * gsl_sf_hyperg_2F1(a, a+b, a+1, -x) / (a * gsl_sf_beta (a,b))); } double betaprime_sdf(const double x, const double a, const double b) { return(1.0 - betaprime_cdf(x, a, b)); } double betaprime_int(const double x, const double y, const double a, const double b) { //return((pow(y,a) * gsl_sf_hyperg_2F1(a, a+b, a+1, -y) - pow(x,a) * gsl_sf_hyperg_2F1(a, a+b, a+1, -x))/(a * gsl_sf_beta (a,b))); return(betaprime_cdf(y, a, b) - betaprime_cdf(x, a, b)); } /* From Cover and Thomas (1991) _Elements of Information Theory_ */ /* double */ /* beta_logL(const double a, const double b) */ /* { */ /* double logL = -DBL_MAX; */ /* */ /* logL = lgamma(a) + lgamma(b) - lgamma(a + b) */ /* - (a - 1.0) * (gsl_sf_psi(a) - gsl_sf_psi(a + b)) */ /* - (b - 1.0) * (gsl_sf_psi(b) - gsl_sf_psi(a + b)); */ /* */ /* return(-logL); */ /* } */ /* Maximum likelihood fit. */ /* My own derivation. We must solve the simultaneous equations: F_0 = E(logx) - E(log(1+x)) + digamma(a+b) - digamma(a) = 0 F_1 = -E(log(1+x)) + digamma(a+b) - digamma(b) = 0 when these are zero the ML soln is found. I use 2-Dimensional Newton-Raphson to find the ML a and b (see NR 2nd ed. pp. 379-382) 2D Newton root finding requires the Jacobi matrix, which is the matrix of partial derivatives of a function that takes a vector of variables: J_ij = dF_i/dx_j where x_j is the jth variable (here there are two, a and b). The first derivative of the digamma fxn is, of course, the trigamma fxn. So, the first derivatives of the above two top equations are: J[0][0] = dF_0/da = trigamma(a+b) - trigamma(a) J[0][1] = dF_0/db = trigamma(a+b) J[1][0] = dF_1/da = trigamma(a+b) J[1][1] = dF_1/db = trigamma(a+b) - trigamma(b) */ static void evalbetaML(double *x, double Elogx, double Elog1px, double *fvec, double **fjac) { fvec[0] = Elogx - Elog1px + gsl_sf_psi(x[0] + x[1]) - gsl_sf_psi(x[0]); fvec[1] = -Elog1px + gsl_sf_psi(x[0] + x[1]) - gsl_sf_psi(x[1]); fjac[0][1] = fjac[1][0] = gsl_sf_psi_1(x[0] + x[1]); fjac[0][0] = fjac[0][1] - gsl_sf_psi_1(x[0]); fjac[1][1] = fjac[0][1] - gsl_sf_psi_1(x[1]); } static void mnewt_betaML(int ntrial, double *params, double Elogx, double Elog1px, double tolx, double tolf) { int k, i, indx[2]; double errx, errf, d, fvec[2], **fjac, p[2]; /* fjac is the jacobian of the function vector, i.e. the matrix of partial deriviatives */ fjac = MatAlloc(2, 2); for (k = 0; k < ntrial; ++k) { evalbetaML(params, Elogx, Elog1px, fvec, fjac); errf = 0.0; for (i = 0; i < 2; ++i) errf += fabs(fvec[i]); if (errf < tolf) break; for (i = 0; i < 2; ++i) p[i] = -fvec[i]; ludcmp(fjac, 2, indx, &d); lubksb(fjac, 2, indx, p); errx = 0.0; for (i = 0; i < 2; ++i) { errx += fabs(p[i]); params[i] += p[i]; } /* beta dist a and b cannot be less than zero */ for (i = 0; i < 2; ++i) { if (params[i] <= 0.0) params[i] = tolx; } //printf(" betaprime: iter[%4d] a=%12.6e b=%12.6e\n", k, params[0], params[1]); //fflush(NULL); if (errx < tolx) break; } MatDestroy(&fjac); return; } /* Maximum likelihood fit of data to a beta prime distribution */ double betaprime_fit(const double *x, const int n, double *ra, double *rb, double *logL) { double nd = (double) n; double a, b, ave, var, xi, diff; double guesses[2]; int i; double Elogx, Elog1px; /* find constants for ML equations */ Elogx = Elog1px = 0.0; for (i = 0; i < n; ++i) { xi = x[i]; if (xi < 0.0) { fprintf(stderr, "\n ERROR345: betaprime distributed data must be >= 0.0"); return(-1.0); } else if (xi == 0.0) { Elogx += log(DBL_EPSILON); /* Elog1px += 0.0; */ } else { Elogx += log(xi); Elog1px += log(1.0 + xi); } } Elogx /= nd; Elog1px /= nd; /* Method of moments initial guess at shape parameters. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 40. */ ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; var = 0.0; for (i = 0; i < n; ++i) { diff = x[i] - ave; var += diff*diff; } var /= (nd - 1.0); a = guesses[0] = (ave*ave*ave + ave*ave) / var + ave; b = guesses[1] = a / ave + 1.0; printf("\nalpha %e", a); printf("\nbeta %e\n\n", b); /* b = guesses[0] = (ave + 1.0) / var + 2.0; */ /* a = guesses[1] = ave * (b - 1.0); */ /* */ /* printf("\nalpha %e", a); */ /* printf("\nbeta %e\n\n", b); */ /* make sure they aren't non-positive */ if (a <= 0.0) a = DBL_EPSILON; if (b <= 0.0) b = DBL_EPSILON; mnewt_betaML(100, guesses, Elogx, Elog1px, 1e-9, 1e-9); *ra = guesses[0]; *rb = guesses[1]; /* printf("\n\nbeta logL %e\n", betaprime_logL(*ra, *rb)); */ return(chi_sqr_adapt(x, n, 0, logL, *ra, *rb, betaprime_pdf, betaprime_lnpdf, betaprime_int)); } theseus_src/libdistfit/betaprime_dist.h000644 000765 000765 00000003100 12153671503 022013 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef BETAPRIME_DIST_SEEN #define BETAPRIME_DIST_SEEN #include #include double betaprime_dev(const double a, const double b, const gsl_rng *r2); double betaprime_pdf(const double x, const double a, const double b); double betaprime_lnpdf(const double x, const double a, const double b); double betaprime_cdf(const double x, const double a, const double b); double betaprime_sdf(const double x, const double a, const double b); double betaprime_int(const double x, const double y, const double a, const double b); //double //betaprime_logL(const double a, const double b); double betaprime_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif theseus_src/libdistfit/betasym_dist.c000644 000765 000765 00000013750 12153671503 021516 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "gamma_dist.h" #include "statistics.h" //#include "DLTmath.h" #include "betasym_dist.h" /* The beta distribution has the form p(x) dx = (Gamma(a + b)/(Gamma(a) Gamma(b))) x^(a-1) (1-x)^(b-1) dx */ /* Described in Knuth */ double betasym_dev(const double a, const double nullv, const gsl_rng *r2) { double x1, x2; x1 = gamma_dev(1.0, a, r2); x2 = gamma_dev(1.0, a, r2); return(x1 / (x1 + x2)); } double betasym_pdf(const double x, const double a, const double nullv) { double p, gab, g2a; if (x < 0.0 || x > 1.0) { return(0.0); } else { gab = lgamma(2*a); g2a = lgamma(a); p = exp(gab - 2*g2a) * pow (x - x*x, a - 1.0); return(p); } } double betasym_lnpdf(const double x, const double a, const double nullv) { double p, gab, g2a; if (x < 0.0 || x > 1.0) { return(INFINITY); } else { gab = lgamma(2*a); g2a = lgamma(a); p = gab - 2*g2a + (a - 1.0) * log(x - x*x); return(p); } } double betasym_cdf(const double x, const double a, const double nullv) { return(gsl_sf_beta_inc(a, a, x)); } double betasym_sdf(const double x, const double a, const double nullv) { return(1.0 - betasym_cdf(a, a, x)); } double betasym_int(const double x, const double y, const double a, const double nullv) { return(gsl_sf_beta_inc(a, a, y) - gsl_sf_beta_inc(a, a, x)); } /* From Cover and Thomas (1991) _Elements of Information Theory_ */ double betasym_logL(const double a, const double nullv) { double logL = -DBL_MAX; logL = 2.0 * lgamma(a) - lgamma(2.0 * a) - 2.0 * (a - 1.0) * (gsl_sf_psi(a) - gsl_sf_psi(2.0 * a)); return(-logL); } /* Maximum likelihood fit. */ /* Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. We must solve the simultaneous equations: F_0 = E(logx) + digamma(a+b) - digamma(a) = 0 F_1 = E(log(1-x)) + digamma(a+b) - digamma(b) = 0 which imply: F_3 = digamma(a) - digamma(b) - E(logx) + E(log(1-x)) = 0 when these are zero the ML soln is found. The third equation is a measure of how good the ML solution is. I use 2-Dimensional Newton-Raphson to find the ML a and b (see NR 2nd ed. pp. 379-382) 2D Newton root finding requires the Jacobi matrix, which is the matrix of partial derivatives of a function that takes a vector of variables: J_ij = dF_i/dx_j where x_j is the jth variable (here there are two, a and b). The first derivative of the digamma fxn is, of course, the trigamma fxn. So, the first derivatives of the above two top equations are: J[0][0] = dF_0/da = trigamma(a+b) - trigamma(a) J[0][1] = dF_0/db = trigamma(a+b) J[1][0] = dF_1/da = trigamma(a+b) J[1][1] = dF_1/db = trigamma(a+b) - trigamma(b) I think (!). */ static void evalbetaML(const double logterm, const double a, double *fx, double *dfx) { *fx = gsl_sf_psi(2.0 * a) - gsl_sf_psi(a) + logterm; *dfx = 2.0 * gsl_sf_psi_1(2.0 * a) - gsl_sf_psi_1(a); } /* Maximum likelihood fit of data to a beta distribution */ double betasym_fit(const double *x, const int n, double *ra, double *nullv, double *logL) { double nd = (double) n; double a, ave, var, fx, dfx, tmp; double guess, logterm, tol = 1e-8; int i, maxiter = 100; /* find constants for ML equations */ logterm = 0.0; for (i = 0; i < n; ++i) { if (x[i] < 0.0 || x[i] > 1.0) { fprintf(stderr, "\n ERROR345: beta distributed data must be >= 0.0 && <= 1.0"); return(-1.0); } else if (x[i] == 0.0) { continue; } else { logterm += log(x[i] - x[i]*x[i]); } } logterm /= (2.0 * nd); /* Method of moments initial guess at shape parameters. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 40. */ ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; var = 0.0; for (i = 0; i < n; ++i) { tmp = (x[i] - 0.5); var += tmp*tmp; } var /= nd; a = guess = (1.0 - 4.0 * var) / (4.0 * var); /* make sure they aren't non-positive */ if (a <= 0.0) a = 1.0; for (i = 0; i < maxiter; ++i) { evalbetaML(logterm, a, &fx, &dfx); a -= (fx / dfx); /* Newton-Raphson correction */ /* *b = ave / *c; */ if (a < DBL_EPSILON) { a = DBL_EPSILON; break; } if (fabs(fx) < tol) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } *ra = a; /* printf("\n\nbeta logL %e\n", betasym_logL(*ra, *rb)); */ return(chi_sqr_adapt(x, n, 0, logL, *ra, *nullv, betasym_pdf, betasym_lnpdf, betasym_int)); } theseus_src/libdistfit/betasym_dist.h000644 000765 000765 00000003050 12153671503 021513 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef BETASYM_DIST_SEEN #define BETASYM_DIST_SEEN #include #include double betasym_dev(const double a, const double b, const gsl_rng *r2); double betasym_pdf(const double x, const double a, const double b); double betasym_lnpdf(const double x, const double a, const double b); double betasym_cdf(const double x, const double a, const double b); double betasym_sdf(const double x, const double a, const double b); double betasym_int(const double x, const double y, const double a, const double b); double betasym_logL(const double a, const double b); double betasym_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif theseus_src/libdistfit/binomial_dist.c000644 000765 000765 00000023601 12153671503 021640 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "binomial_dist.h" /* The binomial distribution has the form p(x) dx = (Gamma(a+x)/(Gamma(a) Gamma(x+1))) p^(a) (1-p)^(x) dx */ static double geometric_dev(const double p, const double nullv, const gsl_rng *r2) { return(log(gsl_rng_uniform(r2)) / log (1.0 - p) - 1.0); } double binomial_dev(const double n, const double p, const gsl_rng *r2) { int i; if (p > 0.01) { int nless = 0; for (i = 0; i < n; ++i) if(genrand_real2() < p) ++nless; return((double) nless); } else { double sum = 0.0; i = 0; do { ++i; sum += geometric_dev(p, 0, r2); } while(sum <= n - i); return((double) i); } } double binomial_pdf(const double x, const double n, const double p) { if (p <= 0.0 || p > 1.0) return(0.0); else if (x == 0.0) return(pow(1.0 - p, n)); else /* return(Combination(n, x) * pow(p, x) * pow(1.0 - p, n - x)); */ return(exp(binomial_lnpdf(x, n, p))); } double binomial_lnpdf(const double x, const double n, const double p) { if (p <= 0.0 || p > 1.0) return(INFINITY); else if (x > n) return(INFINITY); else if (x == 0.0) return(n * log(1.0 - p)); else return(lgamma(n+1) - lgamma(n-x+1) - lgamma(x+1) + x*log(p) + (n-x)*log(1.0-p)); } double binomial_cdf(const double x, const double n, const double p) { /* double sum; */ /* int i; */ if (x == n) return(1.0); /* sum = 0.0; */ /* if (x > n) */ /* { */ /* for (i = 0; i <= n; ++i) */ /* sum += binomial_pdf(i, n, p); */ /* } */ /* else */ /* { */ /* for (i = 0; i <= (int)x; ++i) */ /* sum += binomial_pdf(i, (int)n, p); */ /* } */ /* */ /* printf("\n####%f %f", sum, InBeta((int)n - (int)x, (int)x + 1, 1.0 - p)); */ /* return(InBeta((int)n - (int)x, (int)x + 1, 1.0 - p)); */ /* printf("\nBeta:::: %f %f %f\n", */ /* InBeta((int)n - (int)x, (int)x + 1, 1.0 - p), */ /* InBeta(n - x, x + 1.0, 1.0 - p), */ /* integrate_qsimp(binomial_pdf, n, p, 0.0, x)); */ return(gsl_sf_beta_inc(n - x, x + 1.0, 1.0 - p)); } double binomial_sdf(const double x, const double n, const double p) { return(1.0 - binomial_cdf(x, n, p)); } double binomial_int(const double x, const double y, const double n, const double p) { return(binomial_cdf(y, n, p) - binomial_cdf(x, n, p)); } double binomial_logL(const double n, const double p) { return(0.0); /* DLT debug */ } /* For integer x and n, this calculates: Digamma(n+1)/Digamma(n+1-x) and Trigamma(n+1)/Digamma(n+1-x) using a mathematical trick to avoid calls to Digamma() or Polygamma() Inspiration from: Walter W. Piegorsch (1990) "Maximum likelihood estimation for the negative binomial dispersion parameter." Biometrics 46:863-867. */ void psigamma_sums(const int x, const double n, double *psigd, double *psigdf) { int i; double tmp; if (x == 0.0) { *psigd = 1.0; *psigdf = 1.0; return; } else { *psigd = *psigdf = 0.0; for (i = 0; i < x; ++i) { tmp = 1.0 / (n - i); *psigd += tmp; *psigdf -= tmp*tmp; } } } /* Maximum likelihood fit. */ static void evalbinomialML(const double *x, const int num, const double n, const double p, const double ave, double *fx, double *dfx) { int i; double /* psigd, psigdf, */psigd_sum, psigdf_sum; /* psigd_sum = psigdf_sum = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* psigamma_sums((int) x[i], n, &psigd, &psigdf); */ /* psigd_sum += psigd; */ /* psigdf_sum += psigdf; */ /* } */ /* */ /* *fx = psigd_sum + num * log(1.0 - p); */ /* *dfx = psigdf_sum; */ psigd_sum = psigdf_sum = 0.0; for (i = 0; i < num; ++i) { psigd_sum += gsl_sf_psi(n-x[i]+1); psigdf_sum += gsl_sf_psi_1(n-x[i]+1); } *fx = num*gsl_sf_psi(n+1) - psigd_sum + num * log(1.0 - p); *dfx = num*gsl_sf_psi_1(n+1) - psigdf_sum; } /* Maximum likelihood fit of data to a binomial distribution */ double binomial_fit_old(const double *x, const int num, double *n, double *p, double *logL) { int i; double ave, var, pmme, nmme, chi2, max; double *data = malloc(num * sizeof(double)); double fx = 0.0, dfx = 1.0, fxdfx = 0.0; int maxit = 100; double tol = 1e-9; for (i = 0; i < num; ++i) data[i] = RoundInt(x[i]); max = findmax(data, num); /* Method of moments initial guess at shape parameters. See _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 141. Mean and variance rearranged. */ ave = average(data, num); var = Variance(data, num, ave); /* MMEs */ *p = pmme = (ave - var) / ave; if (pmme < 0.0) *p = pmme = 0.1; *n = nmme = ave / *p; if (*n < max) *n = max+1; printf(" % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *n, *p, fx, dfx, fx/dfx); for (i = 0; i < maxit; ++i) { evalbinomialML(data, num, *n, *p, ave, &fx, &dfx); fxdfx = fx / dfx; if (fabs(fx) < tol && fabs(fxdfx) < tol) break; /* success */ *n -= fxdfx; /* Newton-Raphson correction */ if (*n < 1.0) *n = 1.0; else if (*n < max) *n = max; /* ML estimate of p */ *p = ave / *n; printf("%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", i, *n, *p, fx, dfx, fx/dfx); } *n = RoundInt(*n); *p = ave / *n; /* if (i == maxit) */ /* { */ /* *n = nmme; */ /* *p = pmme; */ /* } */ printf("\n\nbinomial logL %e\n", binomial_logL(*n, *p)); /* *n = 100; */ /* *p = 0.5; */ chi2 = chi_sqr_adapt(x, num, 0, logL, *n, *p, binomial_pdf, binomial_lnpdf, binomial_int); free(data); return(chi2); } /* Maximum likelihood fit of data to a binomial distribution */ double binomial_fit(const double *x, const int num, double *n, double *p, double *logL) { int i, start; double ave, var, pmme, nmme, chi2, max; double llogL, plogL, lp, pp; int ln, pn, lslope, pslope, dir; double *data = malloc(num * sizeof(double)); int maxit = 100; for (i = 0; i < num; ++i) data[i] = RoundInt(x[i]); max = data[findmax(data, num)]; /* Method of moments initial guess at shape parameters. See _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 141. Mean and variance rearranged. */ ave = average(data, num); var = Variance(data, num, ave); /* MMEs */ *p = pmme = (ave - var) / ave; if (pmme < 0.0) *p = pmme = 0.01; *n = nmme = ave / *p; *n = nmme = ave*ave/(ave-var); if (*n < max) *n = max; *p = ave / *n; /* printf("\n % 10.6e % 10.6e % 10.6e % 10.6e", *n, *p, ave, max); */ /* fflush(NULL); */ start = (int) *n; /* ln = start-1; */ /* lp = ave / ln; */ /* */ /* llogL = dist_logL(binomial_lnpdf, ln, lp, data, num); */ /* */ /* printf("\n logL:% e n:%-3d p:% e", */ /* llogL, ln, lp); */ ln = start; pn = ln + 1; lp = ave / ln; pp = ave / pn; llogL = dist_logL(binomial_lnpdf, ln, lp, data, num); plogL = dist_logL(binomial_lnpdf, pn, pp, data, num); /* printf("\n logL:% e n:%-3d p:% e", */ /* llogL, ln, lp); */ /* printf("\n logL:% e n:%-3d p:% e", */ /* plogL, pn, pp); */ /* fflush(NULL); */ if (plogL > llogL) { dir = 1; pslope = 1; } else if (plogL < llogL) { dir = -1; pslope = -1; } else { dir = 0; pslope = 0; } for (i = 0; i < maxit; ++i) { llogL = plogL; ln = pn; lp = pp; lslope = pslope; if (pn == max && dir == -1) { *n = pn; *p = pp; break; } pn += dir; /* ML estimate of p */ pp = ave / pn; plogL = dist_logL(binomial_lnpdf, pn, pp, data, num); if (plogL > llogL) pslope = 1 * dir; else if (plogL < llogL) pslope = -1 * dir; else { pslope = 0; } /* printf("\n%3d logL:% e n:%-3d p:% e slope:% d -- logL:% e n:%-3d p:% e slope:% d", */ /* i, plogL, pn, pp, pslope, llogL, ln, lp, lslope); */ /* fflush(NULL); */ if (pslope == 0) { *n = pn; *p = pp; break; } if (pslope != lslope) { *n = ln; *p = lp; break; } } chi2 = chi_sqr_adapt(x, num, 0, logL, *n, *p, binomial_pdf, binomial_lnpdf, binomial_int); free(data); return(chi2); } theseus_src/libdistfit/binomial_dist.h000644 000765 000765 00000003062 12153671503 021644 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef BINOMIAL_DIST_SEEN #define BINOMIAL_DIST_SEEN #include #include double binomial_dev(const double n, const double p, const gsl_rng *r2); double binomial_pdf(const double x, const double n, const double p); double binomial_lnpdf(const double x, const double n, const double p); double binomial_cdf(const double x, const double n, const double p); double binomial_sdf(const double x, const double n, const double p); double binomial_int(const double x, const double y, const double n, const double p); double binomial_logL(const double n, const double p); double binomial_fit(const double *x, const int num, double *n, double *p, double *prob); #endif theseus_src/libdistfit/cauchy_dist.c000644 000765 000765 00000017524 12153671503 021331 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "cauchy_dist.h" /* The Cauchy probability distribution is p(x) dx = (1/(PI*b)) (1 + ((x - a))^2 / b)^(-1) dx a = location param b = shape param (roughly a SD) http://mathworld.wolfram.com/CauchyDistribution.html http://en.wikipedia.org/wiki/Lorentzian_function */ double cauchy_dev(const double a, const double b, const gsl_rng *r2) { return (a + b * tan(MY_PI * (gsl_rng_uniform(r2) - 0.5))); } double cauchy_pdf(const double x, const double a, const double b) { double p; p = (MY_PI * b) * (1.0 + mysquare((x - a) / b)); p = 1.0 / p; return(p); } double cauchy_lnpdf(const double x, const double a, const double b) { return(- log(MY_PI * b) - log(1.0 + mysquare((x - a) / b))); } double cauchy_cdf(const double x, const double a, const double b) { return(0.5 - atan((x - a) / b) / MY_PI); } double cauchy_sdf(const double x, const double a, const double b) { return(0.5 + atan((x - a) / b) / MY_PI); } double cauchy_int(const double x, const double y, const double a, const double b) { return(cauchy_sdf(y, a, b) - cauchy_sdf(x, a, b)); } double cauchy_logL(const double a, const double b) { return(-4.0 * MY_PI * b); } /* Maximum likelihood fit of data to a cauchy distribution */ double cauchy_fit(const double *x, const int n, double *ra, double *rb, double *logL) { double a, b; double *array; double guesses[2]; int i, status; /* guess at parameters -- use median for a, the location param we could use the median absolute deviation (MAD) for the shape param, b (much better than the variance or SD, which are infinite for the Cauchy), but the interquartile range provides a very good estimate. (2*b is also the full-width at half maximum height.) */ array = (double *) malloc(n * sizeof(double)); for (i = 0; i < n; ++i) array[i] = x[i]; qsort(array, n, sizeof(double), dblcmp); a = array[(int) ((n+1) / 2)]; b = (array[(int)(0.75 * n)] - array[(int)(0.25 * n)]) / 2.0; guesses[0] = a; guesses[1] = b; status = mnewt_cauchyML(150, x, n, guesses, 1e-8, 1e-8); /* if it bonks, refit with MAD guess for shape param */ if (status == 0) { b = 0.0; for (i = 0; i < n; ++i) b += fabs(x[i] - a); b = sqrt(b / n); guesses[0] = a; guesses[1] = b; status = mnewt_cauchyML(150, x, n, guesses, 1e-8, 1e-8); /* if it bonks, refit with mean for location param */ if (status == 0) { a = 0.0; for (i = 0; i < n; ++i) a += x[i]; a /= (double) n; guesses[0] = a; guesses[1] = (array[(int)(0.75 * n)] - array[(int)(0.25 * n)]) / 2.0;; status = mnewt_cauchyML(150, x, n, guesses, 1e-8, 1e-8); } } *ra = guesses[0]; *rb = guesses[1]; free(array); /* printf(" Cauchy logL: %f\n", cauchy_logL(*ra, *rb)); */ return(chi_sqr_adapt(x, n, 0, logL, *ra, *rb, cauchy_pdf, cauchy_lnpdf, cauchy_int)); } /* Maximum likelihood fit for the Cauchy. Based on _Johnson and Kotz_ and my own derivation of the Jacobian. A Cauchy distribution is very difficult to fit, as the likelihood function is well-known for being multinodal, esp. when N is small. This may diverge. Alternatively, this may converge on a local maximum, but it seems to work very well in practice. According to J&K, the two- variable ML fits appear to be more robust than the one-variable, strangely enough. I use the median as a starting guess for the location parameter, and the interquartile range as an initial scale parameter. We must solve the simultaneous equations: F_0 = 2 \SUM{(x - a) / (b^2 + (x - a)^2)} = 0 F_1 = n/b - 2b \Sum{1 / (b^2 + (x - a)^2)} = 0 when these are zero a local ML solution is found. I use 2-Dimensional Newton-Raphson to find the ML a and b (see NR 2nd ed. pp. 379-382) 2D Newton root finding requires the Jacobi matrix, which is the matrix of partial derivatives of a function that takes a vector of variables: J_ij = dF_i/dx_j where x_j is the jth variable (here there are two, a and b). The first derivatives of the above two equations are: J[0][0] = dF_0/da = -2 \Sum {(b^2 - (x - a)^2) / ((b^2 + (x - a)^2))^2} J[0][1] = dF_0/db = -4b \Sum {(x - a) / ((b^2 + (x - a)^2))^2} J[1][0] = dF_1/da = -4b \Sum {(x - a) / ((b^2 + (x - a)^2))^2} J[1][1] = dF_1/db = -n/b^2 - 2\Sum {(b^2 - (x - a)^2) / ((b^2 + (x - a)^2))^2} */ void evalcauchyML(const double *x, const int n, double *params, double *fvec, double **fjac) { int i; double a, b, b2, xma, xma2, b2mxma2, b2pxma2, ib2pxma2, sqr_b2pxma2; a = params[0]; b = params[1]; b2 = mysquare(b); fvec[0] = fvec[1] = fjac[0][0] = fjac[1][0] = fjac[0][1] = fjac[1][1] = 0.0; for (i = 0; i < n; ++i) { xma = x[i] - a; xma2 = mysquare(xma); b2mxma2 = b2 - xma2; b2pxma2 = b2 + xma2; ib2pxma2 = 1.0 / b2pxma2; sqr_b2pxma2 = mysquare(b2pxma2); fvec[0] += (xma * ib2pxma2); fvec[1] += ib2pxma2; fjac[0][0] += (b2mxma2 / sqr_b2pxma2); fjac[0][1] += (xma / sqr_b2pxma2); fjac[1][1] += (b2mxma2 / sqr_b2pxma2); } fvec[0] *= 2.0; fvec[1] = (double) n / b - (2.0 * b * fvec[1]); fjac[0][0] *= -2.0; fjac[0][1] *= (-4.0 * b); fjac[1][0] = fjac[0][1]; fjac[1][1] = -2.0 * fjac[1][1] - (n / mysquare(b)); } int samesign(double a, double b) { if ((a > 0.0 && b > 0.0) || (a < 0.0 && b < 0.0)) return (1); else return (0); } int mnewt_cauchyML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf) { int k, i, indx[2]; double errx, errf, d, fvec[2], **fjac, p[2]; /* fjac is the Jacobian of the function vector, i.e. the matrix of partial deriviatives */ fjac = MatAlloc(2, 2); for (k = 0; k < ntrials; ++k) { evalcauchyML(x, n, params, fvec, fjac); errf = 0.0; for (i = 0; i < 2; ++i) errf += fabs(fvec[i]); if (errf < tolf) break; for (i = 0; i < 2; ++i) p[i] = -fvec[i]; ludcmp(fjac, 2, indx, &d); lubksb(fjac, 2, indx, p); errx = 0.0; for (i = 0; i < 2; ++i) { errx += fabs(p[i]); params[i] += p[i]; } /* printf("\n iter[%4d] a=%12.6e b=%12.6e p0=%12.6e p1=%12.6e", */ /* k, params[0], params[1], p[0], p[1]); */ /* fflush(NULL); */ if (errx < tolx) break; } MatDestroy(&fjac); if (k == ntrials) return(0); else return(1); } theseus_src/libdistfit/cauchy_dist.h000644 000765 000765 00000003413 12153671503 021326 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef CAUCHY_SEEN #define CAUCHY_SEEN #include #include double cauchy_dev(const double a, const double b, const gsl_rng *r2); double cauchy_pdf(const double x, const double a, const double b); double cauchy_lnpdf(const double x, const double a, const double b); double cauchy_cdf(const double x, const double a, const double b); double cauchy_sdf(const double x, const double a, const double b); double cauchy_int(const double x, const double y, const double a, const double b); double cauchy_logL(const double a, const double b); double cauchy_fit(const double *x, const int n, double *ra, double *rb, double *logL); void evalcauchyML(const double *x, const int n, double *params, double *fvec, double **fjac); int mnewt_cauchyML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf); #endif theseus_src/libdistfit/chi_dist.c000644 000765 000765 00000011102 12153671503 020602 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "gamma_dist.h" /* gamma_dev() */ #include "chi_dist.h" /* The chi distribution has the form p(x) dx = (1/(2^(n/2) * Gamma(nu/2))) * x^((nu - 2)/2) * exp(-x/2)) dx 0 <= x < +inf nu > 0 */ double chi_dev(const double nu, const double nullval, const gsl_rng *r2) { return(sqrt(2.0 * gamma_dev(1.0, 0.5*nu, r2))); } double chi_pdf(const double x, const double nu, const double nullval) { double p, lgammav; if (x <= 0.0) { return(0.0); } else { lgammav = lgamma(0.5*nu); p = exp((nu - 1.0)*log(x) - (0.5*x*x) - (0.5*nu - 1.0)*log(2.0) - lgammav); return(p); } } double chi_lnpdf(const double x, const double nu, const double nullval) { double p, lgammav; lgammav = lgamma(nu / 2.0); p = (nu - 1.0)*log(x) - (0.5*x*x) - (0.5*nu - 1.0)*log(2.0) - lgammav; return(p); } double chi_cdf(const double x, const double nu, const double nullval) { return(gsl_sf_gamma_inc_P(0.5*nu, 0.5*x*x)); } double chi_sdf(const double x, const double nu, const double nullval) { return(1.0 - chi_cdf(x, nu, nullval)); } double chi_int(const double x, const double y, const double nu, const double nullval) { return(chi_cdf(y, nu, nullval) - chi_cdf(x, nu, nullval)); } /* This is from Cover and Thomas (_Elements of Information Theory_), but it is wrong. Something's wrong. */ double chi_logL(const double nu, const double nullval) { double logL, nu2; nu2 = 0.5*nu; logL = lgamma(nu2) - 0.5 * log(2.0) - (nu2 - 0.5) * gsl_sf_psi(nu2) + nu2; return(-logL); } /* For Maximum likelihood fit we must find the root of: F1 = (2/N)\Sum{log(x)} - log(2) - digamma{nu/2} = 0 where the first derivative with repect to nu (dF1/dnu) is: F1' = -trigamma(nu/2)/2 = 0 */ void evalchiML(const double logterm, const double nu, double *fx, double *dfx) { *fx = logterm - gsl_sf_psi(0.5*nu); *dfx = -0.5*gsl_sf_psi_1(0.5*nu); } double chi_fit(const double *data, const int num, double *nu, double *nullp, double *prob) { double rawmom2; /* second raw moments */ double logterm, fx, dfx, guess_nu; int i; double iter = 100; double tol = 1e-10; /* nu = (second raw moment) the second raw moment (second moment about the origin) is just the average squared values. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 57. Gamma(n + 1)/Gamma(n) = n */ rawmom2 = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: chi distributed data must be >= 0.0 "); return(-1.0); } else { rawmom2 += mysquare(data[i]); } } rawmom2 /= (double) num; guess_nu = *nu = rawmom2; logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm = (2.0 * logterm / (double) num) - log(2.0); for (i = 0; i < iter; ++i) { evalchiML(logterm, *nu, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *nu -= (fx / dfx); /* Newton-Raphson is simple */ if (*nu <= 0.0) *nu = tol; } if (i == iter) *nu = guess_nu; /* printf(" Chi logL: %f\n", chi_logL(*nu, *nullp)); */ return(chi_sqr_adapt(data, num, 0, prob, *nu, 0, chi_pdf, chi_lnpdf, chi_int)); } theseus_src/libdistfit/chi_dist.h000644 000765 000765 00000003176 12153671503 020623 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef CHI_DIST_SEEN #define CHI_DIST_SEEN #include #include double chi_dev(const double nu, const double nullp, const gsl_rng *r2); double chi_pdf(const double x, const double nu, const double nullp); double chi_lnpdf(const double x, const double nu, const double nullp); double chi_cdf(const double x, const double nu, const double nullp); double chi_sdf(const double x, const double nu, const double nullp); double chi_int(const double x, const double y, const double nu, const double nullp); double chi_logL(const double nu, const double nullval); void evalchiML(const double logterm, const double nu, double *fx, double *dfx); double chi_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif theseus_src/libdistfit/chisqr_dist.c000644 000765 000765 00000011476 12153671503 021346 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "statistics.h" //#include "DLTmath.h" #include "gamma_dist.h" /* gamma_dev() */ #include "chisqr_dist.h" /* The chi^2 distribution has the form p(x) dx = (1/(2^(n/2) * Gamma(nu/2))) * x^((nu - 2)/2) * exp(-x/2)) dx 0 <= x < +inf nu > 0 */ double chisqr_dev(const double nu, const double nullval, const gsl_rng *r2) { return(2.0 * gamma_dev(1.0, 0.5*nu, r2)); } double chisqr_pdf(const double x, const double nu, const double nullval) { double p, nu2; if (x <= 0.0) { return(0.0); } else { nu2 = 0.5*nu; p = (nu2-1.0)*log(x) - 0.5*x - nu2*log(2.0) - lgamma(nu2); return(exp(p)); } } double chisqr_lnpdf(const double x, const double nu, const double nullval) { double nu2 = 0.5*nu; return((nu2-1.0)*log(x) - 0.5*x - nu2*log(2.0) - lgamma(nu2)); } double chisqr_cdf(const double x, const double nu, const double nullval) { if (x <= 0.0) return(0.0); else return(gsl_sf_gamma_inc_P(0.5*nu, 0.5*x)); } double chisqr_sdf(const double x, const double nu, const double nullval) { if (x <= 0.0) return(1.0); else return(1.0 - chisqr_cdf(x, nu, nullval)); } double chisqr_int(const double x, const double y, const double nu, const double nullval) { if (x <= 0.0) return(chisqr_cdf(y, nu, nullval)); else return(chisqr_cdf(y, nu, nullval) - chisqr_cdf(x, nu, nullval)); } /* This is from Cover and Thomas (_Elements of Information Theory_), but it is wrong. Something's wrong. I even did the integration myself and got the same answer. Weird. */ /* double */ /* chisqr_logL(const double nu, const double nullval) */ /* { */ /* double logL, nu2; */ /* */ /* nu2 = nu / 2.0; */ /* */ /* logL = -log(2.0 * tgamma(nu2)) - (1.0 - nu2) * gsl_sf_psi(nu2) - nu2; */ /* */ /* return(logL); */ /* } */ double chisqr_logL(const double nu, const double nullval) { double nu2 = 0.5*nu; /* printf("\nchisqr logL: %f %f %f %f %f\n", */ /* (nu2 - 1.0)*gsl_sf_psi(nu2), - log(2.0), - nu2, - lgammav, */ /* (nu2 - 1.0)*gsl_sf_psi(nu2) - log(2.0) - nu2 - lgammav); */ return((nu2 - 1.0)*gsl_sf_psi(nu2) - log(2.0) - nu2 - lgamma(nu2)); } /* For the maximum likelihood fit we nust find the root of: F1 = (1/N)\Sum{log(x)} - log(2) - digamma{nu/2} = 0 where the first derivative with repect to nu (dF1/dnu) is: F1' = -trigamma(nu/2)/2 = 0 */ void evalchisqrML(const double logterm, const double nu, double *fx, double *dfx) { *fx = logterm - gsl_sf_psi(0.5*nu); *dfx = -0.5*gsl_sf_psi_1(0.5*nu); } /* fit a chisqr distribution by maxinum likelihood */ double chisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob) { double ave, logterm, fx, dfx, guess_nu; int i; double iter = 100; double tol = 1e-8; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: chi^2 distributed data must be >= 0.0 "); return(-1.0); } else { ave += data[i]; } } ave /= (double) num; guess_nu = *nu = ave; logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= (double) num; logterm -= log(2.0); for (i = 0; i < iter; ++i) { evalchisqrML(logterm, *nu, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *nu -= (fx / dfx); /* Newton-Raphson correction */ if (*nu <= 0.0) *nu = tol; } if (i == iter) *nu = guess_nu; chisqr_logL(*nu, 0.0); return(chi_sqr_adapt(data, num, 0, prob, *nu, 0, chisqr_pdf, chisqr_lnpdf, chisqr_int)); } theseus_src/libdistfit/chisqr_dist.h000644 000765 000765 00000003253 12153671503 021345 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef CHISQR_DIST_SEEN #define CHISQR_DIST_SEEN #include #include double chisqr_dev(const double nu, const double nullval, const gsl_rng *r2); double chisqr_pdf(const double x, const double nu, const double nullval); double chisqr_lnpdf(const double x, const double nu, const double nullval); double chisqr_cdf(const double x, const double nu, const double nullval); double chisqr_sdf(const double x, const double nu, const double nullval); double chisqr_int(const double x, const double y, const double nu, const double nullval); double chisqr_logL(const double nu, const double nullval); void evalchisqrML(const double logterm, const double nu, double *fx, double *dfx); double chisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif theseus_src/libdistfit/._chisqrgen_dist.c000644 000765 000765 00000000253 12153671503 022244 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/chisqrgen_dist.c000644 000765 000765 00000013046 12153671503 022033 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include //#include "DLTmath.h" #include "statistics.h" #include "gamma_dist.h" /* gamma_dev() */ #include "chisqrgen_dist.h" /* The chi^2 distribution has the form p(x) dx = (1/(2^(n/2) * Gamma(nu/2))) * x^((nu - 2)/2) * exp(-x/2)) dx 0 <= x < +inf nu > 0 */ double chisqrgen_dev(const double nu, const double lambda, const gsl_rng *r2) { return(lambda * 2.0 * gamma_dev(1.0, 0.5*nu, r2)); } double chisqrgen_pdf(const double x, const double nu, const double lambda) { double p, nu2; if (x <= 0.0) { return(0.0); } else { nu2 = 0.5*nu; p = (nu2-1.0)*log(x/lambda) - 0.5*x/lambda - nu2*log(2.0) - lgamma(nu2); return(exp(p)/lambda); } } double chisqrgen_lnpdf(const double x, const double nu, const double lambda) { double nu2 = 0.5*nu; return((nu2-1.0)*log(x/lambda) - 0.5*x/lambda - nu2*log(2.0) - lgamma(nu2) - log(lambda)); } double chisqrgen_cdf(const double x, const double nu, const double lambda) { if (x <= 0.0) return(0.0); else { /* printf("\n****** %f %f %f", */ /* gsl_sf_gamma_inc_P(0.5*nu, 0.5*x/lambda), */ /* IncompleteGamma(0.5*nu, 0.5*x/lambda), */ /* 1.0 - IncompleteGamma(0.5*nu, 0.5*x/lambda)/tgamma(0.5*x/lambda)); */ return(gsl_sf_gamma_inc_P(0.5*nu, 0.5*x/lambda)); } } double chisqrgen_sdf(const double x, const double nu, const double lambda) { if (x <= 0.0) return(1.0); else return(1.0 - chisqrgen_cdf(x, nu, lambda)); } double chisqrgen_int(const double x, const double y, const double nu, const double lambda) { if (x <= 0.0) return(chisqrgen_cdf(y, nu, lambda)); else return(chisqrgen_cdf(y, nu, lambda) - chisqrgen_cdf(x, nu, lambda)); } /* This is from Cover and Thomas (_Elements of Information Theory_), but it is wrong. Something's wrong. I even did the integration myself and got the same answer. Weird. */ /* double */ /* chisqrgen_logL(const double nu, const double lambda) */ /* { */ /* double logL, nu2; */ /* */ /* nu2 = nu / 2.0; */ /* */ /* logL = -log(2.0 * tgamma(nu2)) - (1.0 - nu2) * gsl_sf_psi(nu2) - nu2; */ /* */ /* return(logL); */ /* } */ double chisqrgen_logL(const double nu, const double lambda) { double nu2 = 0.5*nu; /* printf("\nchisqrgen logL: %f %f %f %f %f\n", */ /* (nu2 - 1.0)*gsl_sf_psi(nu2), - log(2.0), - nu2, - lgammav, */ /* (nu2 - 1.0)*gsl_sf_psi(nu2) - log(2.0) - nu2 - lgammav); */ return((nu2 - 1.0)*gsl_sf_psi(nu2) - log(2.0) - nu2 - lgamma(nu2)); } /* For the maximum likelihood fit we nust find the root of: F1 = (1/N)\Sum{log(x)} - log(2 lambda) - digamma{nu/2} = 0 where the first derivative with repect to nu (dF1/dnu) is: F1' = -trigamma(nu/2)/2 = 0 */ static void evalchisqrgenML(const double logterm, const double nu, const double lambda, double *fx, double *dfx) { *fx = logterm - gsl_sf_psi(0.5*nu) - log(2.0 * lambda); *dfx = -0.5*gsl_sf_psi_1(0.5*nu); } /* fit a chisqrgen distribution by maxinum likelihood */ double chisqrgen_fit(const double *data, const int num, double *nu, double *lambda, double *prob) { double ave, var, logterm, fx, dfx, guess_nu; int i; double iter = 100; double tol = 1e-8; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: chi^2 distributed data must be >= 0.0 "); return(-1.0); } else { ave += data[i]; } } ave /= (double) num; var = 0.0; for (i = 0; i < num; ++i) var += (data[i] - ave) * (data[i] - ave); var /= (double) num; guess_nu = *nu = 2.0 * ave * ave / var; *lambda = 0.5 * var / ave; logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= (double) num; for (i = 0; i < iter; ++i) { evalchisqrgenML(logterm, *nu, *lambda, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *nu -= (fx / dfx); /* Newton-Raphson correction */ if (*nu <= 0.0) *nu = tol; *lambda = ave / *nu; /* printf("\n chi^2 gen -- nu: %f lambda: %f ", *nu, *lambda); */ /* fflush(NULL); */ } if (i == iter) *nu = guess_nu; /* chisqrgen_logL(*nu, 0.0); */ return(chi_sqr_adapt(data, num, 0, prob, *nu, *lambda, chisqrgen_pdf, chisqrgen_lnpdf, chisqrgen_int)); } theseus_src/libdistfit/chisqrgen_dist.h000644 000765 000765 00000003157 12153671503 022042 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef CHISQRGEN_DIST_SEEN #define CHISQRGEN_DIST_SEEN #include #include double chisqrgen_dev(const double nu, const double lambda, const gsl_rng *r2); double chisqrgen_pdf(const double x, const double nu, const double lambda); double chisqrgen_lnpdf(const double x, const double nu, const double lambda); double chisqrgen_cdf(const double x, const double nu, const double lambda); double chisqrgen_sdf(const double x, const double nu, const double lambda); double chisqrgen_int(const double x, const double y, const double nu, const double lambda); double chisqrgen_logL(const double nu, const double lambda); double chisqrgen_fit(const double *data, const int num, double *nu, double *lambda, double *prob); #endif theseus_src/libdistfit/._distfit.h000644 000765 000765 00000000253 12153671503 020711 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/distfit.h000644 000765 000765 00000117644 12153671503 020511 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2012 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #ifndef BETAPRIME_DIST_SEEN #define BETAPRIME_DIST_SEEN #include #include double betaprime_dev(const double a, const double b, const gsl_rng *r2); double betaprime_pdf(const double x, const double a, const double b); double betaprime_lnpdf(const double x, const double a, const double b); double betaprime_cdf(const double x, const double a, const double b); double betaprime_sdf(const double x, const double a, const double b); double betaprime_int(const double x, const double y, const double a, const double b); //double //betaprime_logL(const double a, const double b); double betaprime_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif #ifndef EVD_FIT_SEEN #define EVD_FIT_SEEN double EVD_dev(const double mu, const double lambda, const gsl_rng *r2); double EVD_pdf(const double x, const double mu, const double lambda); double EVD_lnpdf(const double x, const double mu, const double lambda); double EVD_cdf(const double x, const double mu, const double lambda); double EVD_sdf(const double x, const double mu, const double lambda); double EVD_int(const double x, const double y, const double mu, const double lambda); void Lawless416(const double *x, const int n, const double lambda, double *ret_f, double *ret_df); double EVD_fit(const double *x, const int n, double *rmu, double *rlambda, double *prob); #endif #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef BETA_DIST_SEEN #define BETA_DIST_SEEN double beta_dev(const double a, const double b, const gsl_rng *r2); double beta_pdf(const double x, const double a, const double b); double beta_lnpdf(const double x, const double a, const double b); double beta_cdf(const double x, const double a, const double b); double beta_sdf(const double x, const double a, const double b); double beta_int(const double x, const double y, const double a, const double b); double beta_logL(const double a, const double b); double beta_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif #ifndef BETASYM_DIST_SEEN #define BETASYM_DIST_SEEN double betasym_dev(const double a, const double b, const gsl_rng *r2); double betasym_pdf(const double x, const double a, const double b); double betasym_lnpdf(const double x, const double a, const double b); double betasym_cdf(const double x, const double a, const double b); double betasym_sdf(const double x, const double a, const double b); double betasym_int(const double x, const double y, const double a, const double b); double betasym_logL(const double a, const double b); double betasym_fit(const double *x, const int n, double *ra, double *rb, double *prob); #endif #ifndef BIMULTINOM_SEEN #define BIMULTINOM_SEEN double binomialdev(double pp, int n); void multinomialdev(int n, int dim, double *p, double *x); void multinomial_eqdev(int n, double p, double *x, int dim); #endif #ifndef BINOMIAL_DIST_SEEN #define BINOMIAL_DIST_SEEN double binomial_dev(const double n, const double p, const gsl_rng *r2); double binomial_pdf(const double x, const double n, const double p); double binomial_lnpdf(const double x, const double n, const double p); double binomial_cdf(const double x, const double n, const double p); double binomial_sdf(const double x, const double n, const double p); double binomial_int(const double x, const double y, const double n, const double p); double binomial_logL(const double n, const double p); double binomial_fit(const double *x, const int num, double *n, double *p, double *prob); #endif #ifndef CAUCHY_SEEN #define CAUCHY_SEEN double cauchy_dev(const double a, const double b, const gsl_rng *r2); double cauchy_pdf(const double x, const double a, const double b); double cauchy_lnpdf(const double x, const double a, const double b); double cauchy_cdf(const double x, const double a, const double b); double cauchy_sdf(const double x, const double a, const double b); double cauchy_int(const double x, const double y, const double a, const double b); double cauchy_logL(const double a, const double b); double cauchy_fit(const double *x, const int n, double *ra, double *rb, double *logL); void evalcauchyML(const double *x, const int n, double *params, double *fvec, double **fjac); int mnewt_cauchyML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf); #endif #ifndef CHI_DIST_SEEN #define CHI_DIST_SEEN double chi_dev(const double nu, const double nullp, const gsl_rng *r2); double chi_pdf(const double x, const double nu, const double nullp); double chi_lnpdf(const double x, const double nu, const double nullp); double chi_cdf(const double x, const double nu, const double nullp); double chi_sdf(const double x, const double nu, const double nullp); double chi_int(const double x, const double y, const double nu, const double nullp); double chi_logL(const double nu, const double nullval); void evalchiML(const double logterm, const double nu, double *fx, double *dfx); double chi_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif #ifndef CHISQR_DIST_SEEN #define CHISQR_DIST_SEEN double chisqr_dev(const double nu, const double nullval, const gsl_rng *r2); double chisqr_pdf(const double x, const double nu, const double nullval); double chisqr_lnpdf(const double x, const double nu, const double nullval); double chisqr_cdf(const double x, const double nu, const double nullval); double chisqr_sdf(const double x, const double nu, const double nullval); double chisqr_int(const double x, const double y, const double nu, const double nullval); double chisqr_logL(const double nu, const double nullval); void evalchisqrML(const double logterm, const double nu, double *fx, double *dfx); double chisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif #ifndef CHISQRGEN_DIST_SEEN #define CHISQRGEN_DIST_SEEN double chisqrgen_dev(const double nu, const double lambda, const gsl_rng *r2); double chisqrgen_pdf(const double x, const double nu, const double lambda); double chisqrgen_lnpdf(const double x, const double nu, const double lambda); double chisqrgen_cdf(const double x, const double nu, const double lambda); double chisqrgen_sdf(const double x, const double nu, const double lambda); double chisqrgen_int(const double x, const double y, const double nu, const double lambda); double chisqrgen_logL(const double nu, const double lambda); double chisqrgen_fit(const double *data, const int num, double *nu, double *lambda, double *prob); #endif #ifndef EXP_DIST_SEEN #define EXP_DIST_SEEN double exp_dev(const double mu, const double nullp, const gsl_rng *r2); double exp_pdf(const double x, const double mu, const double nullp); double exp_lnpdf(const double x, const double mu, const double nullp); double exp_cdf(const double x, const double mu, const double nullp); double exp_sdf(const double x, const double mu, const double nullp); double exp_int(const double x, const double y, const double mu, const double nullp); double exp_fit(const double *x, const int n, double *mu, double *nullp, double *prob); double exp_histfit(double *x, double *freq, int n, double *mu, double *nullp, double *logL); #endif #ifndef GAMMA_DIST_SEEN #define GAMMA_DIST_SEEN double gamma_dev(const double a, const double b, const gsl_rng *r2); double gamma_int_dev(const unsigned int a); double gamma_large_dev(const double a); double gamma_frac_dev(const double a); double gamma_pdf(const double x, const double a, const double b); double gamma_lnpdf(const double x, const double b, const double c); double gamma_cdf(const double x, const double a, const double b); double gamma_sdf(const double x, const double a, const double b); double gamma_int(const double x, const double y, const double a, const double b); double gamma_logL(const double b, const double c); double lngamma(const double xx); double gamma_MMfit(const double *data, const int num, double *alpha, double *theta, double *prob); double gamma_Stacyfit(const double *data, const int num, double *b, double *c, double *logL); double gamma_fit(const double *data, const int num, double *alpha, double *theta, double *logL); void gamma_fit_no_stats(const double *data, const int num, double *b, double *c); double gamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL); double gamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL); double gamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double gamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double gamma_histfit(double *data, double *freq, int num, double *b, double *c, double *logL); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); #endif #ifndef INVCHISQR_DIST_SEEN #define INVCHISQR_DIST_SEEN double invchisqr_dev(const double nu, const double nullval, const gsl_rng *r2); double invchisqr_pdf(const double x, const double nu, const double nullval); double invchisqr_lnpdf(const double x, const double nu, const double nullval); double invchisqr_cdf(const double x, const double nu, const double nullval); double invchisqr_sdf(const double x, const double nu, const double nullval); double invchisqr_int(const double x, const double y, const double nu, const double nullval); void evalinvchisqrML(const double logterm, const double nu, double *fx, double *dfx); double invchisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif #ifndef INVGAMMA_DIST_SEEN #define INVGAMMA_DIST_SEEN double invgamma_dev(const double b, const double c, const gsl_rng *r2); double invgamma_pdf(const double x, const double b, const double c); double invgamma_lnpdf(const double x, const double b, const double c); double invgamma_cdf(const double x, const double b, const double c); double invgamma_sdf(const double x, const double b, const double c); double invgamma_int(const double x, const double y, const double b, const double c); double invgamma_logL(const double *data, const int num, const double b, const double c); double invgamma_fit(const double *data, const int num, double *b, double *c, double *logL); double ExpXn(const double b, const double c, const double n); double ExpLogXn(const double b, const double c, const double n); double ExpInvXn(const double b, const double c, const double xn1); double invgamma_EMsmall_fit(const double *data, const int num, const int missing, double *b, double *c, double *logL); double invgamma_bayes_fit(const double *data, const int num, double *b, double *c, double *logL); double invgamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL); double invgamma_fixed_c_EM_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fixed_c_ML_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fixed_c_EM_fit_bayes(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL); double invgamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double invgamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double invgamma_mode_fit(const double *data, const int num, double *b, double *c, const double mode, double *logL); double invgamma_eq_bc_fit(const double *data, const int num, double *b, double *c, double *logL, int init); #endif #ifndef INVGAUSS_SEEN #define INVGAUSS_SEEN double invgauss_dev(const double h, const double b, const gsl_rng *r2); double invgauss_pdf(const double x, const double ave, const double lambda); double invgauss_lnpdf(const double x, const double ave, const double lambda); double invgauss_cdf(const double x, const double ave, const double lambda); double invgauss_sdf(const double x, const double ave, const double lambda); double invgauss_int(const double x, const double y, const double ave, const double lambda); double invgauss_fit(const double *data, const int num, double *ave, double *lambda, double *prob); #endif #ifndef LAPLACE_DIST_SEEN #define LAPLACE_DIST_SEEN double laplace_dev(const double mean, const double scale, const gsl_rng *r2); double laplace_pdf(const double x, const double mean, const double scale); double laplace_lnpdf(const double x, const double mean, const double scale); double laplace_cdf(const double x, const double mean, const double scale); double laplace_sdf(const double x, const double mean, const double scale); double laplace_int(const double x, const double y, const double mean, const double scale); double laplace_logL(const double mean, const double scale); double laplace_fit(const double *x, const int n, double *mean, double *scale, double *prob); #endif #ifndef LOGISTIC_SEEN #define LOGISTIC_SEEN double logistic_dev(const double a, const double b, const gsl_rng *r2); double logistic_pdf(const double x, const double a, const double b); double logistic_lnpdf(const double x, const double a, const double b); double logistic_cdf(const double x, const double a, const double b); double logistic_sdf(const double x, const double a, const double b); double logistic_int(const double x, const double y, const double a, const double b); double logistic_logL(const double a, const double b); double logistic_fit(const double *x, const int n, double *ra, double *rb, double *logL); void evallogisticML(const double *x, const int n, double *params, double *fvec, double **fjac); void mnewt_logisticML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf); double sech(const double d); #endif #ifndef LOGNORMAL_SEEN #define LOGNORMAL_SEEN #if defined(__linux__) || defined(__GLIBC__) extern double erf(double x); #endif double lognormal_dev(const double zeta, const double sigma, const gsl_rng *r2); double lognormal_pdf(const double x, const double zeta, const double sigma); double lognormal_lnpdf(const double x, const double zeta, const double sigma); double lognormal_cdf(const double x, const double zeta, const double sigma); double lognormal_sdf(const double x, const double zeta, const double sigma); double lognormal_int(const double x, const double y, const double zeta, const double sigma); double lognormal_logL(const double zeta, const double sigma); double lognormal_fit(const double *data, const int num, double *zeta, double *sigma, double *prob); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MAXWELL_SEEN #define MAXWELL_SEEN double maxwell_dev(const double alpha, const double nullv, const gsl_rng *r2); double maxwell_pdf(const double x, const double alpha, const double nullv); double maxwell_lnpdf(const double x, const double alpha, const double nullv); double maxwell_cdf(const double x, const double alpha, const double nullv); double maxwell_sdf(const double x, const double alpha, const double nullv); double maxwell_int(const double x, const double y, const double alpha, const double nullv); double maxwell_logL(const double alpha, const double nullv); double maxwell_fit(const double *data, const int num, double *alpha, double *nullv, double *prob); #endif #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef NEGBINOM_DIST_SEEN #define NEGBINOM_DIST_SEEN double negbinom_dev(const double a, const double p, const gsl_rng *r2); double negbinom_pdf(const double x, const double a, const double p); double negbinom_lnpdf(const double x, const double a, const double p); double negbinom_cdf(const double x, const double a, const double p); double negbinom_sdf(const double x, const double a, const double p); double negbinom_int(const double x, const double y, const double a, const double p); double negbinom_logL(const double a, const double p); double negbinom_fit(const double *x, const int num, double *a, double *p, double *prob); #endif #ifndef NORMAL_DIST_SEEN #define NORMAL_DIST_SEEN double normal_dev(const double mu, const double var, const gsl_rng *r2); double normal_pdf(const double x, const double mean, const double var); double normal_lnpdf(const double x, const double mean, const double var); double normal_cdf(const double x, const double mean, const double var); double normal_sdf(const double x, const double mean, const double var); double normal_int(const double x, const double y, const double mean, const double var); double normal_logL(const double mean, const double var); double normal_fit(const double *x, const int n, double *mean, double *var, double *prob); double normal_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL); void normal_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var); #endif #ifndef PARETO_DIST_SEEN #define PARETO_DIST_SEEN double pareto_dev(const double a, const double c, const gsl_rng *r2); double pareto_pdf(const double x, const double a, const double c); double pareto_lnpdf(const double x, const double a, const double c); double pareto_cdf(const double x, const double a, const double c); double pareto_sdf(const double x, const double a, const double c); double pareto_int(const double x, const double y, const double a, const double c); double pareto_logL(const double a, const double c); double pareto_fit(const double *data, const int num, double *a, double *c, double *prob); #endif #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif #ifndef RECINVGAUSS_SEEN #define RECINVGAUSS_SEEN double recinvgauss_pdf(const double x, const double mean, const double lambda); double recinvgauss_lnpdf(const double x, const double mean, const double lambda); double recinvgauss_cdf(const double x, const double mean, const double lambda); double recinvgauss_sdf(const double x, const double mean, const double lambda); double recinvgauss_int(const double x, const double y, const double mean, const double lambda); double recinvgauss_dev(const double mu, const double lam, const gsl_rng *r2); double recinvgauss_fit(const double *data, const int num, double *mean, double *lambda, double *logL); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); #endif #ifndef STATISTICS_SEEN #define STATISTICS_SEEN double RoundInt(const double x); double average(const double *data, const int dim); double Variance(const double *data, const int dim, const double mean); double VarVariance(const double *data, const int ddim, const int sdim); int moments(const double *data, const int dim, double *ave, double *median, double *adev, double *mdev, double *sdev, double *var, double *skew, double *kurt, double *hrange, double *lrange); double chi_sqr_adapt(const double *data, const int num, int nbins, double *logL, const double ave, const double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double chi_sqr_adapt_mix(const double *data, const int num, int nbins, double *logL, const double *p1, const double *p2, const double *mixp, const int nmix, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double dist_logL(double (*dist_lnpdf)(const double x, const double param1, const double param2), const double param1, const double param2, const double *data, const int num); double chi_sqr_hist(double *data, double *freq, int num, double *logL, double ave, double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double chi_sqr_one(double *data, int num, int nbins, double *prob, double ave, double lambda, double (*dist)(double x, double param1, double param2)); int dblcmp(const void *dbl1, const void *dbl2); int dblcmp_rev(const void *dbl1, const void *dbl2); double normal_dist(double x); double probks(double alam); double kstwo(double *data1, int n1, double *data2, int n2); double ksone(double *data, int n, double (*func)(double)); double probks_dw(double ksd, int em); void mMultiply(double *A, double *B, double *C, int m); void mPower(double *A, int eA, double *V, int *eV, int m, int n); double KS(double d, int n); double F_prob(int dn, int dd, double fr); double L504(int a, double f, int b, int iv); double L401(int a, double f, int b, int iv); double nlogn(double n); double Factorial(long unsigned int N); double Combination(double N, double M); double LnCombinationStirling(double N, double M); double MultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses); double LnMultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses); double Binomial_P(long unsigned int n, long unsigned int m, double p); double Multinomial_P(long unsigned int tries, long unsigned int *wins, double *p, int classes); double Multinomial_UpTail(long unsigned int tries, long unsigned int *wins, double *p, int classes); void insort_multinom(double *rank, double *prob, long unsigned int *wins, int nclasses); double Binomial_sum(long unsigned int n, long unsigned int m, double p); double student_t(double t, double df); double stdnormal(void); #endif #ifndef RAYLEIGH_DIST_SEEN #define RAYLEIGH_DIST_SEEN #include #include double rayleigh_dev(const double a, const double b, const gsl_rng *r2); double rayleigh_pdf(const double x, const double a, const double b); double rayleigh_lnpdf(const double x, const double a, const double b); double rayleigh_cdf(const double x, const double a, const double b); double rayleigh_sdf(const double x, const double a, const double b); double rayleigh_int(const double x, const double y, const double a, const double b); double rayleigh_logL(const double a, const double b); double rayleigh_fit(const double *x, const int n, double *eta, double *beta, double *prob); #endif #ifndef UNIFORM_DIST_SEEN #define UNIFORM_DIST_SEEN double uniform_dev(const double alpha, const double beta, const gsl_rng *r2); double uniform_pdf(const double x, const double alpha, const double beta); double uniform_lnpdf(const double x, const double alpha, const double beta); double uniform_cdf(const double x, const double alpha, const double beta); double uniform_sdf(const double x, const double alpha, const double beta); double uniform_int(const double x, const double y, const double alpha, const double beta); double uniform_logL(const double alpha, const double beta); double uniform_fit(const double *x, const int n, double *alpha, double *beta, double *prob); #endif #ifndef VONMISES_DIST_SEEN #define VONMISES_DIST_SEEN #if defined(__linux__) || defined(__GLIBC__) extern double jn(int n, double x); #endif double pseudo_vonmises_met(const double a, const double b, const double x); double mardia_gadsden_met(const double a, const double b, const double x); double vonmises_dev(const double a, const double b, const gsl_rng *r2); double vonmises_pdf(const double x, const double a, const double b); double vonmises_lnpdf(const double x, const double a, const double b); double vonmises_cdf(const double x, const double a, const double b); double vonmises_sdf(const double x, const double a, const double b); double vonmises_int(const double x, const double y, const double nu, const double nullval); double vonmises_fit(const double *data, const int num, double *a, double *b, double *prob); #endif #ifndef WEIBULL_DIST_SEEN #define WEIBULL_DIST_SEEN double weibull_dev(const double a, const double b, const gsl_rng *r2); double weibull_pdf(const double x, const double a, const double b); double weibull_lnpdf(const double x, const double a, const double b); double weibull_cdf(const double x, const double a, const double b); double weibull_sdf(const double x, const double a, const double b); double weibull_int(const double x, const double y, const double a, const double b); double weibull_logL(const double a, const double b); double weibull_fit(const double *x, const int n, double *eta, double *beta, double *prob); void evalweibullML(const double *x, const int nx, double *params, double *fvec, double **fjac); int mnewt_weibullML(const double *data, const int ndata, const int ntrial, double *params, const double tolx, const double tolf); double weibull_histfit(double *x, double *freq, int nx, double *eta, double *beta, double *logL); int mnewt_hist_weibullML(const double *data, double *freq, const int ndata, const int ntrial, double *params, const double tolx, const double tolf); void eval_hist_weibullML(const double *x, double *freq, const int nx, double *params, double *fvec, double **fjac); #endif #ifndef RICE_DIST_SEEN #define RICE_DIST_SEEN #include #include double rice_dev(const double mu, const double var, const gsl_rng *r2); double rice_pdf(const double x, const double mean, const double var); double rice_lnpdf(const double x, const double mean, const double var); double rice_cdf(const double x, const double mean, const double var); double rice_sdf(const double x, const double mean, const double var); double rice_int(const double x, const double y, const double mean, const double var); double rice_logL(const double mean, const double var); double rice_fit(const double *x, const int n, double *mean, double *var, double *prob); double rice_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL); void rice_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var); #endif theseus_src/libdistfit/._DLTmath.h000644 000765 000765 00000000253 12153671503 020540 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/DLTmath.h000644 000765 000765 00000132062 12153671503 020327 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef DLTMATH_SEEN #define DLTMATH_SEEN #define MY_E 2.7182818284590452354 /* e */ #define MY_LOG2E 1.4426950408889634074 /* log 2e */ #define MY_LOG10E 0.43429448190325182765112891891660508229439700580367 /* log 10e */ #define MY_LN2 0.69314718055994530942 /* log e2 */ #define MY_LN10 2.30258509299404568402 /* log e10 */ #define MY_PI 3.14159265358979323846264338327950288419716939937511 /* pi */ #define MY_PI_SQR 9.86960440108935861883449099987615113531369940724079 /* pi^2 */ #define MY_PI_2 1.57079632679489661923 /* pi/2 */ #define MY_PI_4 0.78539816339744830962 /* pi/4 */ #define MY_1_PI 0.31830988618379067153776752674502872406891929148091 /* 1/pi */ #define MY_2_PI 0.63661977236758134308 /* 2/pi */ #define MY_2_SQRTPI 1.12837916709551257390 /* 2/sqrt(pi) */ #define MY_SQRT2 1.41421356237309504880168872420969807856967187537695 /* sqrt(2) */ #define MY_SQRT1_2 0.70710678118654752440 /* 1/sqrt(2) */ #define MY_BFACT 78.956835208714863938439521007239818572998046875 /* 8 * (pi)^2 */ #define MY_1_BFACT 0.0126651479552922219262711678311461582779884338378906 /* 1/BFACT */ #define MY_EULER 0.577215664901532860606512090082 #define SCREAMS(string_val) fprintf(stderr, "\n!SCREAMS! %s:%d:%s= %s", __FILE__, __LINE__, #string_val, string_val); fflush(NULL) #define SCREAMC(char_val) fprintf(stderr, "\n!SCREAMC! %s:%d:%s= %c", __FILE__, __LINE__, #char_val, char_val); fflush(NULL) #define SCREAMD(integer_val) fprintf(stderr, "\n!SCREAMD! %s:%d:%s= %d", __FILE__, __LINE__, #integer_val, integer_val); fflush(NULL) #define SCREAMF(double_val) fprintf(stderr, "\n!SCREAMF! %s:%d:%s= %f", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAME(double_val) fprintf(stderr, "\n!SCREAME! %s:%d:%s= %e", __FILE__, __LINE__, #double_val, double_val); fflush(NULL) #define SCREAMP(pointer_val) fprintf(stderr, "\n!SCREAMP! %s:%d:%s= %p", __FILE__, __LINE__, #pointer_val, pointer_val); fflush(NULL) #define BUFFLEN FILENAME_MAX /*#define FILENAME_MAX FILENAME_MAX*/ #define MAX(a,b) ((a) < (b) ? (b) : (a)) /* can't deal with side effects, side DON'T USE THEM */ #define MIN(a,b) ((a) > (b) ? (b) : (a)) /* can't deal with side effects, side DON'T USE THEM */ #define SQR(a) ((a)*(a)) #define CUBE(a) ((a)*(a)*(a)) #define POW4(a) ((a)*(a)*(a)*(a)) #define SIGN(a,b) ((b) >= 0.0 ? fabs(a) : -fabs(a)) #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); double **ClosestRotMat(double **inmat); void ClosestRotMatIp(double **inmat); double RotMat2AxisAngle(double **rot, double *v); #endif /* !MATRIXUTILS_SEEN */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort3b(double **eigenvectors, double *eigenvalues); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif #ifndef MAT3UTILS_SEEN #define MAT3UTILS_SEEN void Mat3Print(double **matrix); double **Mat3Ident(double **matrix); int Mat3Eq(const double **matrix1, const double **matrix2, const double precision); int Mat3FrobEq(const double **matrix1, const double **matrix2, const double precision); void Mat3Cpy(double **matrix2, const double **matrix1); void Mat3MultOp(double **C, const double **A, const double **B); void Mat3MultIp(double **A, const double **B); void Mat3MultUSVOp(double **C, const double **U, double *S, const double **V); void Mat3PreMultIp(const double **A, double **B); void Mat3Sqr(double **C, const double **A); void Mat3SqrTrans2(double **C, const double **A); void Mat3SqrTrans1(double **C, const double **A); void Mat3TransSqr(double **C, const double **A); void Mat3MultTransA(double **C, const double **A, const double **B); void Mat3MultTransB(double **C, const double **A, const double **B); void Mat3Add(double **C, const double **A, const double **B); void Mat3Sub(double **A, double **B, double **C); void Mat3TransposeIp(double **matrix); void Mat3TransposeOp(double **matrix2, const double **matrix1); double Mat3Det(const double **matrix); void Mat3Invert(double **outmat, const double **inmat); void Mat3SymInvert(double **outmat, const double **inmat); void Mat3MultVec(double *outv, const double **inmat, const double *vec); int VerifyRotMat(double **rotmat, double tol); double **ClosestRotMat(double **inmat); void ClosestRotMatIp(double **inmat); #endif /* !MATRIXUTILS_SEEN */ #ifndef MAT4UTILS_SEEN #define MAT4UTILS_SEEN void Mat4Print(double **matrix); void Mat4Copy(double **matrix2, const double **matrix1); void Mat4TransposeIp(double **matrix); void Mat4TransposeOp(double **matrix2, const double **matrix1); #endif /* !MATRIXUTILS_SEEN */ #ifndef MATUTILS_SEEN #define MATUTILS_SEEN typedef struct { int rows; int cols; int depth; double ***matrix; double **matrixc; double *matrixd; } Matrix3D; void MatPrint(double **matrix, const int size); void MatPrintRec(double **matrix, const int n, const int m); void MatDestroy(double ***matrix_ptr); double **MatAlloc(const int rows, const int cols); void MatIntDestroy(int ***matrix_ptr); int **MatIntInit(const int rows, const int cols); Matrix3D *Mat3DInit(const int rows, const int cols, const int depth); void Mat3DDestroy(Matrix3D **matrix3d_ptr); double MatFrobNorm(const double **mat1, const double **mat2, const int row, const int col); double MatDiff(const double **mat1, const double **mat2, const int row, const int col); void MatCpySym(double **matrix2, const double **matrix1, const int dim); void MatCpySymgen(double **matrix2, const double **matrix1, const int rows, const int cols); void MatMultGenUSVOp(double **c, const double **u, double *s, const double **v, const int udim, const int sdim, const int vdim); void MatMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatTransMultGen(double **C, const double **A, const int ni, const int nk, const double **B, const int nj); void MatTransMultGenIp(double **A, const int nk, const int ni, const double **B, const int nj); void MatMultSym(double **C, const double **A, const double **B, const int len); void MatMultSymDiag(double **C, const double **A, const double **B, const int len); void MatTransIp(double **mat, const int dim); void MatTransOp(double **outmat, const double **inmat, const int dim); void cholesky(double **mat, const int dim, double *p); double MatDet(const double **mat, const int dim); double MatGenLnDet(const double **mat, const int dim); double MatSymLnDet(const double **mat, const int dim); double MatTrace(const double **mat, const int dim); int TestZeroOffDiag(const double **mat, const int dim, const double precision); int TestIdentMat(const double **mat, const int dim, const double precision); double FrobDiffNormIdentMat(const double **mat, const int dim); #endif /* !MATRIXUTILS_SEEN */ #ifndef REGGAMMA_SEEN #define REGGAMMA_SEEN /* double */ /* IncompleteGamma (double theA, double theX); */ /* */ /* double */ /* regularizedGammaP(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* regularizedGammaQ(double a, double x, double epsilon, int maxIterations); */ /* */ /* double */ /* gamain( double x, double p, double g ); */ /* */ /* double */ /* gamln( double x ); */ /* */ /* void */ /* grat1(double a, double x, double r, double *p, double *q, */ /* double eps); */ double InBeta(double a, double b, double x); double InGamma(double a, double x); double InGammaQ(double a, double x); double InGammaP(double a, double x); #endif #ifndef VECUTILS_SEEN #define VECUTILS_SEEN void VecPrint(double *vec, const int size); void InvRotVec(double *newvec, double *vec, double **rotmat); void RotVec(double *newvec, double *vec, double **rotmat); int VecEq(const double *vec1, const double *vec2, const int len, const double tol); void RevVecIp(double *vec, const int len); double VecSmallest(double *vec, const int len); double VecBiggest(double *vec, const int len); #endif /* !MATRIXUTILS_SEEN */ #ifndef EIGEN_SEEN #define EIGEN_SEEN double *NormalizeVec(double *vect); void EigenSort(double **eigenvectors, double *eigenvalues); void EigenSort3(double **eigenvectors, double *eigenvalues, double *tmpevec); void EigenSort4(double **eigenvectors, double *eigenvalues); void EvalSort4(double *eigenvalues); void CopyEvec(double *evec1, double *evec2, int length); void SwapEvec(double *evec1, double *evec2, int length); void Swap3Evec(double *evec1, double *evec2, double *tmpevec); void eigen3(double **z, double *eigenval); void Eigen4Min(double **eigenvectors, double *eigenvalues); void eigen4(double **Q, double *eigenval); void eigenval4(double **Q, double *eigenval); double pythag(double a, double b); void tred24(double **a, double *d, double *e); void tred24vals(double **a, double *d, double *e); void tqli4(double *d, double *e, double **z); void tqli4vals(double *d, double *e, double **z); int jacobi3(double **a, double *d, double **v, double tol); int jacobi3_cyc(double **a, double *d, double **v, double tol); void jacobi4(double **a, double *d, double **v); void rotate(double **a, double s, double tau, int i, int j, int k, int l); double InvSymEigenOp(double **invmat, const double **mat, int n, double *evals, double **evecs, const double tol); void eigensym(const double **mat, double *evals, double **evecs, int n); void eigensym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigenvalsym(const double **mat, double *evals, double **evecs, int n); void eigenvalsym2(const double **mat, double *evals, double **evecs, int n, double *work); void eigengen(const double **mat, double *evals, double **evecs, int n); void transevecs(double **mat, int len); void eigen_quicksort(double *evals, double **evecs, int len); void EigenReconSym(double **mat, const double **evecs, const double *evals, const int n); int SymbolicEigen4 (double **mat, double *evals); #endif #ifndef INTEGRATE_SEEN #define INTEGRATE_SEEN double trapzd(double (*func)(double, double, double), double param1, double param2, double a, double b, int n); double integrate_qsimp(double (*func)(double, double, double), double param1, double param2, double a, double b); double integrate_romberg(double (*f)(double a, double p1, double p2), double p1, double p2, double a, double b); int Dgesvd(char jobu, char jobvt, int m, int n, double **a, int lda, double *s, double **u, int ldu, double **vt, int ldvt, double *work, int lwork); int dgesvd_opt_dest(double **a, int m, int n, double **u, double *s, double **vt); int dgesvd_opt_save(double **a, int m, int n, double **u, double *s, double **vt); int Dsyev(char jobz_v, char uplo_u, int n, double **amat, double *w, double *work, int lwork); int dsyev_opt_dest(double **amat, int n, double *w); int dsyev_opt_save(double **amat, int n, double **evecs, double *evals); int Dsyevr(char jobz, char range, char uplo, int n, double **a, int lda, double vl, double vu, int il, int iu, double abstol, int m, double *w, double **z__, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork); int dsyevr_opt_dest(double **mat, int n, int lower, int upper, double *evals, double **evecs, double abstol); int dsyevr_opt_save(const double **amat, int n, int lower, int upper, double *evals, double **evecs); void dpotr_invert(double **mat, int idim); int dpotrf_opt_dest(double **amat, int dim); int pseudoinv_sym(double **inmat, double **outmat, int n, const double tol); #endif void matinv(double **a, double **outmat, int N, int *indx); void lubksb(double **a, int n, int *indx, double b[]); void ludcmp(double **a, int n, int *indx, double *d); #ifndef MYRANDOM_SEEN #define MYRANDOM_SEEN void init_genrand(unsigned long s); void init_by_array(unsigned long init_key[], unsigned long key_length); unsigned long genrand_int32(void); long genrand_int31(void); double genrand_real1(void); double genrand_real2(void); double genrand_real3(void); double genrand_res53(void); double expondev(void); double gaussdev(void); double Normal(void); void shuffle(int *a, int n); void shufflef(double *a, int n); #endif #ifndef ALGO_BLAST_CORE__NCBIMATH #define ALGO_BLAST_CORE__NCBIMATH /* $Id: ncbi_math.h,v 1.11 2005/03/10 16:12:59 papadopo Exp $ * =========================================================================== * * PUBLIC DOMAIN NOTICE * National Center for Biotechnology Information * * This software/database is a "United States Government Work" under the * terms of the United States Copyright Act. It was written as part of * the author's official duties as a United States Government employee and * thus cannot be copyrighted. This software/database is freely available * to the public for use. The National Library of Medicine and the U.S. * Government have not placed any restriction on its use or reproduction. * * Although all reasonable efforts have been taken to ensure the accuracy * and reliability of the software and data, the NLM and the U.S. * Government do not and cannot warrant the performance or results that * may be obtained by using this software or data. The NLM and the U.S. * Government disclaim all warranties, express or implied, including * warranties of performance, merchantability or fitness for any particular * purpose. * * Please cite the author in any work or product based on this material. * * =========================================================================== * * Authors: Gish, Kans, Ostell, Schuler * * Version Creation Date: 10/23/91 * * ========================================================================== */ /** @file ncbi_math.h * Prototypes for portable math library (ported from C Toolkit) */ /*#include #include */ double s_PolyGamma(double x, int order); /** Natural logarithm with shifted input * @param x input operand (x > -1) * @return log(x+1) */ double BLAST_Log1p (double x); /** Exponentional with base e * @param x input operand * @return exp(x) - 1 */ double BLAST_Expm1 (double x); /** Factorial function * @param n input operand * @return (double)(1 * 2 * 3 * ... * n) */ double BLAST_Factorial(int n); /** Logarithm of the factorial * @param x input operand * @return log(1 * 2 * 3 * ... * x) */ double BLAST_LnFactorial (double x); /** log(gamma(n)), integral n * @param n input operand * @return log(1 * 2 * 3 * ... (n-1)) */ double BLAST_LnGammaInt (int n); /** Romberg numerical integrator * @param f Pointer to the function to integrate; the first argument * is the variable to integrate over, the second is a pointer * to a list of additional arguments that f may need * @param fargs Pointer to an array of extra arguments or parameters * needed to compute the function to be integrated. None * of the items in this list may vary over the region * of integration * @param p Left-hand endpoint of the integration interval * @param q Right-hand endpoint of the integration interval * (q is assumed > p) * @param eps The relative error tolerance that indicates convergence * @param epsit The number of consecutive diagonal entries in the * Romberg array whose relative difference must be less than * eps before convergence is assumed. This is presently * limited to 1, 2, or 3 * @param itmin The minimum number of diagnonal Romberg entries that * will be computed * @return The computed integral of f() between p and q */ double BLAST_RombergIntegrate (double (*f) (double, void*), void* fargs, double p, double q, double eps, int epsit, int itmin); /** Greatest common divisor * @param a First operand (any integer) * @param b Second operand (any integer) * @return The largest integer that evenly divides a and b */ int BLAST_Gcd (int a, int b); /** Divide 3 numbers by their greatest common divisor * @param a First integer [in] [out] * @param b Second integer [in] [out] * @param c Third integer [in] [out] * @return The greatest common divisor */ int BLAST_Gdb3(int* a, int* b, int* c); /** Nearest integer * @param x Input to round (rounded value must be representable * as a 32-bit signed integer) * @return floor(x + 0.5); */ long BLAST_Nint (double x); /** Integral power of x * @param x floating-point base of the exponential * @param n (integer) exponent * @return x multiplied by itself n times */ double BLAST_Powi (double x, int n); /** Number of derivatives of log(x) to carry in gamma-related computations */ #define LOGDERIV_ORDER_MAX 4 /** Number of derivatives of polygamma(x) to carry in gamma-related computations for non-integral values of x */ #define POLYGAMMA_ORDER_MAX LOGDERIV_ORDER_MAX /** value of pi is only used in gamma-related computations */ #define NCBIMATH_PI 3.1415926535897932384626433832795 /** Natural log(2) */ #define NCBIMATH_LN2 0.69314718055994530941723212145818 /** Natural log(PI) */ #define NCBIMATH_LNPI 1.1447298858494001741434273513531 #ifdef __cplusplus } #endif /* * =========================================================================== * * $Log: ncbi_math.h,v $ * Revision 1.11 2005/03/10 16:12:59 papadopo * doxygen fixes * * Revision 1.10 2004/11/18 21:22:10 dondosha * Added BLAST_Gdb3, used in greedy alignment; removed extern and added to all prototypes * * Revision 1.9 2004/11/02 13:54:33 papadopo * small doxygen fixes * * Revision 1.8 2004/11/01 16:37:57 papadopo * Add doxygen tags, remove unused constants * * Revision 1.7 2004/05/19 14:52:01 camacho * 1. Added doxygen tags to enable doxygen processing of algo/blast/core * 2. Standardized copyright, CVS $Id string, $Log and rcsid formatting and i * location * 3. Added use of @todo doxygen keyword * * Revision 1.6 2003/09/26 20:38:12 dondosha * Returned prototype for the factorial function (BLAST_Factorial) * * Revision 1.5 2003/09/26 19:02:31 madden * Prefix ncbimath functions with BLAST_ * * Revision 1.4 2003/09/10 21:35:20 dondosha * Removed Nlm_ prefix from math functions * * Revision 1.3 2003/08/25 22:30:24 dondosha * Added LnGammaInt definition and Factorial prototype * * Revision 1.2 2003/08/11 14:57:16 dondosha * Added algo/blast/core path to all #included headers * * Revision 1.1 2003/08/02 16:32:11 camacho * Moved ncbimath.h -> ncbi_math.h * * Revision 1.2 2003/08/01 21:18:48 dondosha * Correction of a #include * * Revision 1.1 2003/08/01 21:03:40 madden * Cleaned up version of file for C++ toolkit * * =========================================================================== */ #endif /* !ALGO_BLAST_CORE__NCBIMATH */ #ifndef QUICKSORT_SEEN #define QUICKSORT_SEEN /*--------------- quicksort.h --------------*/ /* * The key TYPE. * COARRAY_T is the type of the companion array * The keys are the array items moved with the SWAP macro * around using the SWAP macro. * the comparison macros can compare either the key or things * referenced by the key (if its a pointer) */ typedef double KEY_T; typedef char *COARRAY_T; /* * The comparison macros: * * GT(x, y) as (strcmp((x),(y)) > 0) * LT(x, y) as (strcmp((x),(y)) < 0) * GE(x, y) as (strcmp((x),(y)) >= 0) * LE(x, y) as (strcmp((x),(y)) <= 0) * EQ(x, y) as (strcmp((x),(y)) == 0) * NE(x, y) as (strcmp((x),(y)) != 0) */ #define GT(x, y) ((x) > (y)) #define LT(x, y) ((x) < (y)) #define GE(x, y) ((x) >= (y)) #define LE(x, y) ((x) <= (y)) #define EQ(x, y) ((x) == (y)) #define NE(x, y) ((x) != (y)) /* * Swap macro: */ /* double tempd; */ /* char *tempc; */ /* */ /* #define SWAPD(x, y) tempd = (x); (x) = (y); (y) = tempd */ /* #define SWAPC(x, y) tempc = (x); (x) = (y); (y) = tempc */ extern void swapd(double *x, double *y); extern void swapc(char **x, char **y); extern void insort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void insort2d (KEY_T *array1, KEY_T *array2, int len); extern void insort (KEY_T *array1, int len); extern void partial_quicksort2 (KEY_T *array1, COARRAY_T *array2, int lower, int upper); extern void partial_quicksort2d (KEY_T *array1, KEY_T *array2, int lower, int upper); extern void partial_quicksort (KEY_T *array, int lower, int upper); extern void quicksort2 (KEY_T *array1, COARRAY_T *array2, int len); extern void quicksort2d (KEY_T *array1, KEY_T *array2, int len); extern void quicksort (KEY_T *array, int len); #endif /* ------------------------------------------------------------- * Name : rvms.h (header file for the library rvms.c) * Author : Steve Park & Dave Geyer * Language : ANSI C * Latest Revision : 11-02-96 * -------------------------------------------------------------- */ #if !defined( _RVMS_ ) #define _RVMS_ double LogFactorial(long n); double LogChoose(long n, long m); double pdfBernoulli(double p, long x); double cdfBernoulli(double p, long x); long idfBernoulli(double p, double u); double pdfEquilikely(long a, long b, long x); double cdfEquilikely(long a, long b, long x); long idfEquilikely(long a, long b, double u); double pdfBinomial(long n, double p, long x); double cdfBinomial(long n, double p, long x); long idfBinomial(long n, double p, double u); double pdfGeometric(double p, long x); double cdfGeometric(double p, long x); long idfGeometric(double p, double u); double pdfPascal(long n, double p, long x); double cdfPascal(long n, double p, long x); long idfPascal(long n, double p, double u); double pdfPoisson(double m, long x); double cdfPoisson(double m, long x); long idfPoisson(double m, double u); double pdfUniform(double a, double b, double x); double cdfUniform(double a, double b, double x); double idfUniform(double a, double b, double u); double pdfExponential(double m, double x); double cdfExponential(double m, double x); double idfExponential(double m, double u); double pdfErlang(long n, double b, double x); double cdfErlang(long n, double b, double x); double idfErlang(long n, double b, double u); double pdfNormal(double m, double s, double x); double cdfNormal(double m, double s, double x); double idfNormal(double m, double s, double u); double pdfLognormal(double a, double b, double x); double cdfLognormal(double a, double b, double x); double idfLognormal(double a, double b, double u); double pdfChisquare(long n, double x); double cdfChisquare(long n, double x); double idfChisquare(long n, double u); double pdfStudent(long n, double x); double cdfStudent(long n, double x); double idfStudent(long n, double u); #endif #ifndef EIGEN_GSL_SEEN #define EIGEN_GSL_SEEN void EigenvalsGSL(double **mat, const int dim, double *eval); void EigenvalsGSLDest(double **mat, const int dim, double *eval); void EigenGSL(double **mat, const int dim, double *eval, double **evec, int order); void EigenGSLDest(double **mat, const int dim, double *eval, double **evec, int order); void svdGSLDest(double **A, const int dim, double *singval, double **V); void CholeskyGSLDest(double **A, const int dim); void PseudoinvSymGSL(double **inmat, double **outmat, int n, double tol); #endif #ifndef MULTIVARGAMMA_SEEN #define MULTIVARGAMMA_SEEN double MultivarLnGamma(const int k, const double a); #endif #ifndef SPECFUNC_SEEN #define SPECFUNC_SEEN double BesselI(const double nu, const double z); double BesselI0(const double z); double BesselI1(const double z); double bessi(const int n, const double x); double bessi0(const double x); double bessi1(const double x); double UpperIncompleteGamma(const double a, const double x); double gammp(const double a, const double x); double gammq(const double a, const double x); double gcf(double a, double x); double gser(double a, double x); double IncompleteGamma(const double x, const double alpha); double lngamma(const double xx); double mygamma(const double xx); double harmonic(int x); double polygamma(int k, double x); double betai(double a, double b, double x); double betacf(double a, double b, double x); double beta(double z, double w); #endif int findmin(const double *vec, const int len); int findmax(const double *vec, const int len); double mymaxdbl(const double x, const double y); double mymindbl(const double x, const double y); int mymaxint(const int x, const int y); int myminint(const int x, const int y); int myround(const double num); double mysquare(const double val); double mycube(const double val); double mypow4(double val); #endif theseus_src/libdistfit/EVD_dist.c000644 000765 000765 00000017646 12153671503 020500 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "EVD_dist.h" /* generates a random deviate from an extreme value distribution */ double EVD_dev(const double mu, const double lambda, const gsl_rng *r2) { return(mu - log(-log(gsl_rng_uniform(r2))) / lambda); } double EVD_pdf(const double x, const double mu, const double lambda) { double explxa; explxa = exp(-lambda * (x - mu)); return(lambda * explxa * exp(-explxa)); } double EVD_lnpdf(const double x, const double mu, const double lambda) { double lxa; lxa = -lambda * (x - mu); return(log(lambda) + lxa - exp(lxa)); } double EVD_cdf(const double x, const double mu, const double lambda) { return(EVD_sdf(x, mu, lambda)); } double EVD_sdf(const double x, const double mu, const double lambda) { return(1.0 - exp(-exp(-lambda *(x - mu)))); } double EVD_int(const double x, const double y, const double mu, const double lambda) { return(EVD_sdf(x, mu, lambda) - EVD_sdf(y, mu, lambda)); } /* Function: Lawless416() * Date: SRE, Thu Nov 13 11:48:50 1997 [St. Louis] * * Purpose: Equation 4.1.6 from [Lawless82], pg. 143, and * its first derivative with respect to lambda, * for finding the ML fit to EVD lambda parameter. * This equation gives a result of zero for the maximum * likelihood lambda. * * Can either deal with a histogram or an array. * * Warning: beware overflow/underflow issues! not bulletproof. * * Args: x - array of sample values * n - number of samples * lambda - a lambda to test * ret_f - RETURN: 4.1.6 evaluated at lambda * ret_df - RETURN: first derivative of 4.1.6 evaluated at lambda * * Return: (void) */ void Lawless416(const double *x, const int n, const double lambda, double *ret_f, double *ret_df) { double esum; /* \sum e^(-lambda xi) */ double xesum; /* \sum xi e^(-lambda xi) */ double xxesum; /* \sum xi^2 e^(-lambda xi) */ double xsum; /* \sum xi */ double xi, elxi, xelxi; int i; esum = xesum = xsum = xxesum = 0.0; for (i = 0; i < n; i++) { xi = x[i]; xsum += xi; elxi = exp(-lambda * xi); xelxi = xi * elxi; xesum += xelxi; xxesum += xi * xelxi; esum += elxi; } *ret_f = (1.0 / lambda) - (xsum / (double) n) + (xesum / esum); *ret_df = ((xesum * xesum) / (esum * esum)) - (xxesum / esum) - (1.0 / (lambda * lambda)); } /* Function: EVD_fit() * * Purpose: Given a list of EVD-distributed samples, * find maximum likelihood parameters lambda and * mu. * * Algorithm: Uses approach described in [Lawless82]. Solves * for lambda using Newton/Raphson iterations; * then substitutes lambda into Lawless' equation 4.1.5 * to get mu. * * Newton/Raphson algorithm developed from description in * Numerical Recipes in C [Press88]. * * Args: x - list of EVD distributed samples or x-axis of histogram * n - number of samples * rmu : RETURN: ML estimate of mu * rlambda : RETURN: ML estimate of lambda * * Return: reduced chi^2 for the fit */ double EVD_fit(const double *x, const int n, double *rmu, double *rlambda, double *prob) { double nd = (double) n; double lambda, mu; double fx; /* f(x) */ double dfx; /* f'(x) */ double esum; /* \sum e^(-lambda xi) */ double std_dev, ave; double tol = 1e-8; double guess, diff; int i; /* Initial guess at lambda, based on method of moments. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 86. variance = pi^2 / (6 * lambda^2) */ ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; std_dev = 0.0; for (i = 0; i < n; ++i) { diff = x[i] - ave; std_dev += diff * diff; } std_dev /= (nd - 1.0); std_dev = sqrt(std_dev); lambda = guess = MY_PI / (std_dev * sqrt(6.0)); /* Use Newton/Raphson to solve Lawless 4.1.6 and find ML lambda */ for (i = 0; i < 200; ++i) { Lawless416(x, n, lambda, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ lambda -= (fx / dfx); /* Newton/Raphson is simple */ if (lambda <= 0.0) lambda = tol * tol; /* but be a little careful */ } /* If we did 200 iterations Newton/Raphson failed. Resort to a bisection search. Worse convergence speed but guaranteed to converge (unlike Newton/Raphson). We assume (!?) that fx is a monotonically decreasing function of x; i.e. fx > 0 if we are left of the root, fx < 0 if we are right of the root. */ if (i == 200) { double left, right, mid; fprintf(stderr, "\n EVD_fit(): Newton/Raphson failed; switching to bisection "); /* First we need to bracket the root */ lambda = right = left = guess; Lawless416(x, n, lambda, &fx, &dfx); if (fx < 0.0) { /* fix right; search left. */ do { left -= 0.1; if (left < 0.0) { fprintf(stderr, "\n ERROR124: EVD_fit(): failed to bracket root "); return(-1.0); } Lawless416(x, n, left, &fx, &dfx); } while (fx < 0.0); } else { /* fix left; search right. */ do { right += 0.1; Lawless416(x, n, right, &fx, &dfx); if (right > 100.0) { fprintf(stderr, "\n ERROR124: EVD_fit(): failed to bracket root "); return(-1.0); } } while (fx > 0.0); } /* now we bisection search in left/right interval */ for (i = 0; i < 200; i++) { mid = (left + right) / 2.0; Lawless416(x, n, mid, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ if (fx > 0.0) left = mid; else right = mid; } if (i == 200) { fprintf(stderr, "\n ERROR124: EVD_fit(): bisection bit it too "); return(-1.0); } lambda = mid; } /* 3. Substitute into Lawless 4.1.5 to find mu */ esum = 0.0; for (i = 0; i < n; ++i) esum += exp(-lambda * x[i]); mu = log(nd / esum) / lambda; *rlambda = lambda; *rmu = mu; return(chi_sqr_adapt(x, n, 0, prob, mu, lambda, EVD_pdf, EVD_lnpdf, EVD_int)); } theseus_src/libdistfit/EVD_dist.c.orig000644 000765 000765 00000017643 12153671503 021434 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "EVD_dist.h" /* generates a random deviate from an extreme value distribution */ double EVD_dev(const double mu, const double lambda, const gsl_rng *r2) { return(mu - log(-log(gsl_rng_uniform(r2))) / lambda); } double EVD_pdf(const double x, const double mu, const double lambda) { double explxa; explxa = exp(-lambda * (x - mu)); return(lambda * explxa * exp(-explxa)); } double EVD_lnpdf(const double x, const double mu, const double lambda) { double lxa; lxa = -lambda * (x - mu); return(log(lambda) + lxa - exp(lxa)); } double EVD_cdf(const double x, const double mu, const double lambda) { return(EVD_sdf(x, mu, lambda)); } double EVD_sdf(const double x, const double mu, const double lambda) { return(1.0 - exp(-exp(-lambda * (x - mu)))); } double EVD_int(const double x, const double y, const double mu, const double lambda) { return(EVD_sdf(x, mu, lambda) - EVD_sdf(y, mu, lambda)); } /* Function: Lawless416() * Date: SRE, Thu Nov 13 11:48:50 1997 [St. Louis] * * Purpose: Equation 4.1.6 from [Lawless82], pg. 143, and * its first derivative with respect to lambda, * for finding the ML fit to EVD lambda parameter. * This equation gives a result of zero for the maximum * likelihood lambda. * * Can either deal with a histogram or an array. * * Warning: beware overflow/underflow issues! not bulletproof. * * Args: x - array of sample values * n - number of samples * lambda - a lambda to test * ret_f - RETURN: 4.1.6 evaluated at lambda * ret_df - RETURN: first derivative of 4.1.6 evaluated at lambda * * Return: (void) */ void Lawless416(const double *x, const int n, const double lambda, double *ret_f, double *ret_df) { double esum; /* \sum e^(-lambda xi) */ double xesum; /* \sum xi e^(-lambda xi) */ double xxesum; /* \sum xi^2 e^(-lambda xi) */ double xsum; /* \sum xi */ double xi, elxi, xelxi; int i; esum = xesum = xsum = xxesum = 0.0; for (i = 0; i < n; i++) { xi = x[i]; xsum += xi; elxi = exp(-lambda * xi); xelxi = xi * elxi; xesum += xelxi; xxesum += xi * xelxi; esum += elxi; } *ret_f = (1.0 / lambda) - (xsum / (double) n) + (xesum / esum); *ret_df = ((xesum * xesum) / (esum * esum)) - (xxesum / esum) - (1.0 / (lambda * lambda)); } /* Function: EVD_fit() * * Purpose: Given a list of EVD-distributed samples, * find maximum likelihood parameters lambda and * mu. * * Algorithm: Uses approach described in [Lawless82]. Solves * for lambda using Newton/Raphson iterations; * then substitutes lambda into Lawless' equation 4.1.5 * to get mu. * * Newton/Raphson algorithm developed from description in * Numerical Recipes in C [Press88]. * * Args: x - list of EVD distributed samples or x-axis of histogram * n - number of samples * rmu : RETURN: ML estimate of mu * rlambda : RETURN: ML estimate of lambda * * Return: reduced chi^2 for the fit */ double EVD_fit(const double *x, const int n, double *rmu, double *rlambda, double *prob) { double nd = (double) n; double lambda, mu; double fx; /* f(x) */ double dfx; /* f'(x) */ double esum; /* \sum e^(-lambda xi) */ double std_dev, ave; double tol = 1e-8; double guess, diff; int i; /* Initial guess at lambda, based on method of moments. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 86. variance = pi^2 / (6 * lambda^2) */ ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; std_dev = 0.0; for (i = 0; i < n; ++i) { diff = x[i] - ave; std_dev += diff * diff; } std_dev /= (nd - 1.0); std_dev = sqrt(std_dev); lambda = guess = MY_PI / (std_dev * sqrt(6.0)); /* Use Newton/Raphson to solve Lawless 4.1.6 and find ML lambda */ for (i = 0; i < 200; ++i) { Lawless416(x, n, lambda, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ lambda -= (fx / dfx); /* Newton/Raphson is simple */ if (lambda <= 0.0) lambda = tol * tol; /* but be a little careful */ } /* If we did 200 iterations Newton/Raphson failed. Resort to a bisection search. Worse convergence speed but guaranteed to converge (unlike Newton/Raphson). We assume (!?) that fx is a monotonically decreasing function of x; i.e. fx > 0 if we are left of the root, fx < 0 if we are right of the root. */ if (i == 200) { double left, right, mid; fprintf(stderr, "\n EVD_fit(): Newton/Raphson failed; switching to bisection "); /* First we need to bracket the root */ lambda = right = left = guess; Lawless416(x, n, lambda, &fx, &dfx); if (fx < 0.0) { /* fix right; search left. */ do { left -= 0.1; if (left < 0.0) { fprintf(stderr, "\n ERROR124: EVD_fit(): failed to bracket root "); return(-1.0); } Lawless416(x, n, left, &fx, &dfx); } while (fx < 0.0); } else { /* fix left; search right. */ do { right += 0.1; Lawless416(x, n, right, &fx, &dfx); if (right > 100.0) { fprintf(stderr, "\n ERROR124: EVD_fit(): failed to bracket root "); return(-1.0); } } while (fx > 0.0); } /* now we bisection search in left/right interval */ for (i = 0; i < 200; i++) { mid = (left + right) / 2.0; Lawless416(x, n, mid, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ if (fx > 0.0) left = mid; else right = mid; } if (i == 200) { fprintf(stderr, "\n ERROR124: EVD_fit(): bisection bit it too "); return(-1.0); } lambda = mid; } /* 3. Substitute into Lawless 4.1.5 to find mu */ esum = 0.0; for (i = 0; i < n; ++i) esum += exp(-lambda * x[i]); mu = log(nd / esum) / lambda; *rlambda = lambda; *rmu = mu; return(chi_sqr_adapt(x, n, 0, prob, mu, lambda, EVD_pdf, EVD_lnpdf, EVD_int)); } theseus_src/libdistfit/EVD_dist.h000644 000765 000765 00000003145 12153671503 020472 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef EVD_FIT_SEEN #define EVD_FIT_SEEN #include #include double EVD_dev(const double mu, const double lambda, const gsl_rng *r2); double EVD_pdf(const double x, const double mu, const double lambda); double EVD_lnpdf(const double x, const double mu, const double lambda); double EVD_cdf(const double x, const double mu, const double lambda); double EVD_sdf(const double x, const double mu, const double lambda); double EVD_int(const double x, const double y, const double mu, const double lambda); void Lawless416(const double *x, const int n, const double lambda, double *ret_f, double *ret_df); double EVD_fit(const double *x, const int n, double *rmu, double *rlambda, double *prob); #endif theseus_src/libdistfit/exp_dist.c000644 000765 000765 00000007304 12153671503 020644 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "exp_dist.h" /* The exponential distribution has the form p(x) dx = exp(-x/mu) dx/mu 0 < x > +infty */ double exp_dev(const double mu, const double nullv, const gsl_rng *r2) { return(-mu * log(gsl_rng_uniform(r2))); } /* 'nullval' is a dummy variable for compatibility w/ 2-parameter distributions */ double exp_pdf(const double x, const double mu, const double nullval) { if (x < 0.0) return (0.0); else return (exp(-x / mu) / mu); } double exp_lnpdf(const double x, const double mu, const double nullval) { return ((-x / mu) - log(mu)); } double exp_cdf(const double x, const double mu, const double nullval) { if (x <= 0.0) return (0.0); else return (1.0 - exp_sdf(x, mu, nullval)); } double exp_sdf(const double x, const double mu, const double nullval) { if (x <= 0.0) return (1.0); else return (exp(-x / mu)); } double exp_int(const double x, const double y, const double mu, const double nullval) { if (x <= 0.0) return (exp_cdf(y, mu, nullval)); else return (exp_sdf(x, mu, nullval) - exp_sdf(y, mu, nullval)); } double exp_logL(const double mu, const double c) { return(-(log(mu) + 1)); } /* method of moments fit of data to a exp distribution */ double exp_fit(const double *x, const int n, double *mu, double *nullp, double *prob) { double nd = (double) n; double b = 0.0; double ave; int i; /* Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 40. */ ave = 0.0; for (i = 0; i < n; ++i) { if (x[i] < 0.0) { fprintf(stderr, "\n ERROR345: exponentially distributed data must be >= 0.0 "); return(-1.0); } else { ave += x[i]; } } ave /= nd; *mu = ave; return(chi_sqr_adapt(x, n, 0, prob, ave, b, exp_pdf, exp_lnpdf, exp_int)); } double exp_histfit(double *x, double *freq, int n, double *mu, double *nullp, double *logL) { double norm; double ave; int i; norm = 0.0; for (i = 0; i < n; ++i) norm += freq[i]; SCREAME(norm); /* Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 40. */ ave = 0.0; for (i = 0; i < n; ++i) { if (x[i] < 0.0) { fprintf(stderr, "\n ERROR345: exponentially distributed data must be >= 0.0 "); return(-1.0); } else { ave += (freq[i] * x[i]); } } ave /= norm; *mu = ave; return(chi_sqr_hist(x, freq, n, logL, *mu, *nullp, exp_pdf, exp_lnpdf, exp_int)); } theseus_src/libdistfit/exp_dist.h000644 000765 000765 00000003115 12153671503 020645 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef EXP_DIST_SEEN #define EXP_DIST_SEEN #include #include double exp_dev(const double mu, const double nullp, const gsl_rng *r2); double exp_pdf(const double x, const double mu, const double nullp); double exp_lnpdf(const double x, const double mu, const double nullp); double exp_cdf(const double x, const double mu, const double nullp); double exp_sdf(const double x, const double mu, const double nullp); double exp_int(const double x, const double y, const double mu, const double nullp); double exp_fit(const double *x, const int n, double *mu, double *nullp, double *prob); double exp_histfit(double *x, double *freq, int n, double *mu, double *nullp, double *logL); #endif theseus_src/libdistfit/._gamma_dist.c000644 000765 000765 00000000253 12153671503 021343 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/gamma_dist.c000644 000765 000765 00000105032 12153671503 021127 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "gamma_dist.h" /* The Gamma distribution of order a > 0 is defined by: p(x) dx = {1 / (b * \Gamma(c))} (x/b)^{c-1} e^{-x/b} dx 0 <= x < +inf scale parameter b > 0 shape parameter c > 0. If X and Y are independent gamma-distributed random variables of order c1 and c2 with the same scale parameter b, then X+Y has gamma distribution of order c1 + c2. Some algorithms below are from Knuth, vol 2, 2nd ed, p. 129. */ double gamma_dev(const double b, const double c, const gsl_rng *r2) { return(gsl_ran_gamma(r2, c, b)); } double gamma_pdf(const double x, const double b, const double c) { double p; double lgamma_c; if (x < 0.0) { return (0.0); } else if (x == 0.0) { if (b == 1.0) return (1.0 / b); else return (0.0); } else if (c == 1.0) { return (exp(-x / b) / b); } else { lgamma_c = lgamma(c); p = (c - 1.0)*log(x/b) - (x/b) - log(b) - lgamma_c; return (exp(p)); } } double gamma_lnpdf(const double x, const double b, const double c) { double p; double lgamma_c; if (x < 0.0) { return(0.0); } else if (x == 0.0 && b == 1.0) { return (log(1.0 / b)); } else if (c == 1.0) { return ((-x / b) - log(b)); } else { lgamma_c = lgamma(c); p = (c - 1.0)*log(x/b) - (x/b) - log(b) - lgamma_c; return (p); } } double gamma_cdf(const double x, const double b, const double c) { return(1.0 - gamma_sdf(x, b, c)); } double gamma_sdf(const double x, const double b, const double c) { /* double p, q; */ /* grat1(c, x / b, exp(-x/b)*powf(x/b,c)/tgamma(c), &p, &q, 1e-15); */ /* printf("\n%f %f grat1 %e, InGamma %e, diff %e", */ /* c, x / b, */ /* q, */ /* gamain(x / b, c, gamln(x/b)), */ /* 1.0 - InGamma(c, x / b), */ /* regularizedGammaQ(c, x / b, 1e-14, 500), */ /* 1.0 - InGamma(c, x / b)-q */ /* gammq(1e8, 1e8)) );*/ return(gsl_sf_gamma_inc_Q(c, x / b)); } double gamma_int(const double x, const double y, const double b, const double c) { return(gamma_sdf(x, b, c) - gamma_sdf(y, b, c)); } double gamma_logL(const double b, const double c) { return(-(lgamma(c) + log(b) + (1.0 - c) * gsl_sf_psi(c) + c)); } /* fit a gamma distribution by matching moments Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ double gamma_MMfit(const double *data, const int num, double *b, double *c, double *logL) { double ave, var; int i; ave = 0.0; for (i = 0; i < num; ++i) ave += data[i]; ave /= (double) num; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= (double) num - 1; *b = mysquare(ave) / var; *c = var / ave; return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } /* fit a gamma distribution by "quasimaximum likelihood" method of EW Stacy (1973) "Quasimaximum likelihood estimators for two-parameter gamma distributions." IBM Jc Res Dev 17:115-124 also given in Kotz and Johnson, p. 367 Eqns 17.65a & 17.65b. This is unbiased for 1/c and for b. */ double gamma_Stacyfit(const double *data, const int num, double *b, double *c, double *logL) { int i; double ave, nave, sum, invnum = 1.0 / num; double *z = malloc(num * sizeof(double)); memcpy(z, data, num * sizeof(double)); ave = 0.0; for (i = 0; i < num; ++i) ave += z[i]; ave /= (double) num; nave = (double) num * ave; for (i = 0; i < num; ++i) z[i] /= nave; sum = 0.0; for (i = 0; i < num; ++i) sum += (z[i] - invnum) * log(z[i]); *c = (num - 1) / (num * sum); *b = ave / *c; free(z); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } void gamma_Stacyfit2(const double *z, const int num, double *b, double *c) { int i; double ave, nave, sum, invnum, invnave, zi; ave = 0.0; for (i = 0; i < num; ++i) ave += z[i]; ave /= num; nave = num * ave; invnum = 1.0 / num; invnave = 1.0 / nave; sum = 0.0; for (i = 0; i < num; ++i) { zi = z[i] * invnave; sum += (zi - invnum) * log(zi); } *c = (num - 1) / (num * sum); /* if (*c < tol) */ /* *c = tol; */ *b = ave / *c; } /* double */ /* mysign(const double x) */ /* { */ /* if (x > 0.0) */ /* return(1.0); */ /* else if (x == 0.0) */ /* return(0.0); */ /* else */ /* return(-1.0); */ /* } */ /* */ /* */ /* double */ /* invpsi(const double X) */ /* { */ /* double L = 1.0; */ /* double Y = exp(X); */ /* while (L > 1e-8) */ /* { */ /* Y += L * mysign(X - gsl_sf_psi(Y)); */ /* L *= 0.5; */ /* } */ /* */ /* return(Y); */ /* } */ /* Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) - log(E(x_i)/(\Prod(x_i))^(1/n)) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ static void evalgammaML(const double logterm, const double c, double *fx, double *dfx) { *fx = log(c) - gsl_sf_psi(c) + logterm; /* printf("\n c:%e log(c):% e -gsl_sf_psi_1(c):% e sum:% e logterm:%e", */ /* c, log(c), - gsl_sf_psi(c), log(c) - gsl_sf_psi(c), logterm); */ /* fflush(NULL); */ *dfx = 1.0/c - gsl_sf_psi_1(c); } /* NB******* this is wrong, there is a square root omitted */ /* Find the Bayesian point estimate, the posterior mode, assuming a noninformative improper Jeffreys' prior for the shape and scale parameters: (c * Trigamma(c) - 1) / b Jeffreys prior for the gamma from: Liseo, Brunero (1993) "Elimination of Nuisance Parameters with Reference Priors." Biometrika 80(2): 295-304. The log likelihood, with the Jeffreys' prior, is: L(b,c|x) = c \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \Gamma(c) -N ln(b) - (N/2) ln(c \Trigamma(c) - 1) We must find root of: F1 = (1/N)\Sum(ln(x_i)) - ln(E(x_i)) + ln(c+1) - digamma(c) - (1/2) (\Trigamma(c) + c \Quadgamma(c)) / (c \Trigamma(c) - 1) = 0 where the first derivative (dF1/dc) is: F1' = 1/(c+1) - \Trigamma(c) + (1/2) (\Trigamma(c)^2 + 2\Quadgamma(c) + c^2 \Quadgamma(c)^2 - c (c \Trigamma(c) - 1) \Pentagamma(c)) / (c \Trigamma(c) - 1)^2 Derivatives verified with Mathematica. */ static void evalgammaBayes(const double logterm, const double c, double *fx, double *dfx) { double pg1, pg2, pg3, pg4, cpg2m1; pg1 = gsl_sf_psi(c); pg2 = gsl_sf_psi_1(c); pg3 = gsl_sf_psi_n(2, c); pg4 = gsl_sf_psi_n(3, c); // pg3 = s_PolyGamma(c, 3); // pg4 = s_PolyGamma(c, 4); cpg2m1 = c * pg2 - 1.0; *fx = log(c + 1.0) - pg1 + logterm - 0.5 * (pg2 + c * pg3) / cpg2m1; *dfx = 1.0 / (c + 1.0) - pg2 + 0.5 * (pg2*pg2 + 2.0*pg3 + c*c*pg3*pg3 - c * cpg2m1*pg4) / (cpg2m1 * cpg2m1); } /* Find the Bayesian point estimate, the posterior mode, assuming a noninformative improper Bernardo reference prior for the shape and scale parameters: sqrt(Trigamma(c) - 1/c) / b Reference prior for the gamma from (p298): Liseo, Brunero (1993) "Elimination of Nuisance Parameters with Reference Priors." Biometrika 80(2): 295-304. The joint log probability, with the prior, is: L(b,c|x) = (c-1) \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \LnGamma(c) -(1/2) ln(\Trigamma(c) - 1/c) We must find root of: \Quadgamma(c) + 1/c^2 F1 = \Sum(ln(x_i)) - N ln(b) - N Digamma(c) - (1/2) --------------------- = 0 \Trigamma(c) - 1/c where the first derivative (dF1/dc) is: / \ | (\Quadgamma(c) + 1/c^2)^2 2 - c^3 Pentagamma(c) | F1' = (1/2) | ------------------------- + ----------------------- - 2N \Trigamma(c) | | (\Trigamma(c) - 1/c)^2 c^2 (c \Trigamma(c) - 1) | \ / Derivatives verified with Mathematica. */ static void evalgammaBayesRef(const double sumlnx, const double b, const double c, const int num, double *fx, double *dfx) { double DiG, TriG, QuaG, PenG; DiG = gsl_sf_psi(c); TriG = gsl_sf_psi_1(c); QuaG = gsl_sf_psi_n(2, c); PenG = gsl_sf_psi_n(3, c); // QuaG = s_PolyGamma(c, 3); // PenG = s_PolyGamma(c, 4); *fx = sumlnx - num * log(b) - num * DiG - 0.5 * (QuaG + 1.0/(c*c)) / (TriG - 1.0/c); *dfx = 0.5 * ((QuaG + 1.0/(c*c))*(QuaG + 1.0/(c*c)) / (TriG - 1.0/c)*(TriG - 1.0/c) + (2.0 - c*c*c*PenG) / (c*c*(TriG - 1.0)) - 2.0*num*TriG); } /* static */void evalgammaEM(const double logterm, const double b, const double c, double *fx, double *dfx) { *fx = - gsl_sf_psi(c) + logterm - log(b) ; *dfx = - gsl_sf_psi_1(c); } /* Fit the parameters of a gamma distribution by maximum likelihood. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ double gamma_fit(const double *data, const int num, double *b, double *c, double *logL) { double ave, /* var, */logterm, logdata, fx, dfx, fxdfx; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 \n\n"); return(DBL_MAX); } else ave += data[i]; } ave /= num; /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) + \Sum(x_i)/n - log(E(x_i)) = 0 where the first derivative (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logdata /= num; logterm = logdata - log(ave); if (fabs(logterm) < DBL_EPSILON * 0.5 *(logdata + log(ave))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = DBL_MAX; *b = DBL_EPSILON; return(DBL_MAX); } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c || fabs(fx) < tol) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = ave / *c; /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } /* Fit the parameters of a gamma distribution by maximum likelihood. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ void gamma_fit_no_stats(const double *data, const int num, double *b, double *c) { double ave, /* var, */logterm, logdata, fx, dfx, fxdfx, guess_b, guess_c; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: Gamma distributed data must be > 0.0 "); fprintf(stderr, "\n ERROR345: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else if (!isfinite(data[i])) { fprintf(stderr, "\n ERROR346: Gamma distributed data must be finite(!), data[%d] = %f ", i, data[i]); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else { ave += data[i]; } } ave /= num; /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; guess_b = *b; guess_c = *c; /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) + \Sum(log(x_i))/n - log(E(x_i)) = 0 where the first derivative (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logdata /= num; logterm = logdata - log(ave); /* printf("% 10.6e % 10.6e\n", fabs(logterm), FLT_EPSILON * 0.5 * (logdata + log(ave))); */ if (fabs(logterm) < fabs(FLT_EPSILON * 0.5 *(logdata + log(ave)))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = FLT_MAX; *b = ave / *c; return; } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = ave / *c; /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } } /* Bayesian fit, point estimates. Fit the parameters of a gamma distribution by maximum probability. Finds the Bayesian point estimate, the posterior mode, assuming a noninformative Jeffreys' prior for the shape and scale parameters: (c * Digamma(c) - 1) / b Jeffreys prior for the gamma from: Liseo, Brunero (1993) "Elimination of Nuisance Parameters with Reference Priors." Biometrika 80(2): 295-304. */ void gamma_bayes_fit_no_stats(const double *data, const int num, double *b, double *c) { double ave, /* var, */logterm, logdata, fx, dfx, fxdfx; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: Gamma distributed data must be > 0.0 "); fprintf(stderr, "\n ERROR345: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else if (!isfinite(data[i])) { fprintf(stderr, "\n ERROR346: Gamma distributed data must be finite(!), data[%d] = %f ", i, data[i]); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else { ave += data[i]; } } ave /= num; /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; /* Bayesian maximum posterior probability fit. Use Newton-Raphson to find ML estimate of c. The log likelihood, with the Jeffreys' prior, is: L(b,c|x) = c \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \Gamma(c) -N ln(b) - (N/2) ln(c \Trigamma(c) - 1) */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logdata /= num; logterm = logdata - log(ave); /* printf("% 10.6e % 10.6e\n", fabs(logterm), FLT_EPSILON * 0.5 * (logdata + log(ave))); */ if (fabs(logterm) < fabs(FLT_EPSILON * 0.5 *(logdata + log(ave)))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = FLT_MAX; *b = ave / *c; return; } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaBayes(logterm, *c, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = ave / (*c + 1); /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } } /* Bayesian fit with a Bernardo reference prior on the scale and shape params (see evalgammaBayesRef()) */ void gamma_bayes_ref_fit_no_stats(const double *data, const int num, double *b, double *c) { double sumx, /* var, */logterm, logdata, fx, dfx, fxdfx; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; sumx = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: Gamma distributed data must be > 0.0 "); fprintf(stderr, "\n ERROR345: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else if (!isfinite(data[i])) { fprintf(stderr, "\n ERROR346: Gamma distributed data must be finite(!), data[%d] = %f ", i, data[i]); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else { sumx += data[i]; } } /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; /* Bayesian maximum posterior probability fit. Use Newton-Raphson to find ML estimate of c. The log likelihood, with the Jeffreys' prior, is: L(b,c|x) = c \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \Gamma(c) -N ln(b) - (N/2) ln(c \Trigamma(c) - 1) */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logterm = logdata - log(sumx); /* printf("% 10.6e % 10.6e\n", fabs(logterm), FLT_EPSILON * 0.5 * (logdata + log(ave))); */ if (fabs(logterm) < fabs(FLT_EPSILON * 0.5 *(logdata + log(sumx)))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = FLT_MAX; *b = sumx / (*c * num); //return; } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { //evalgammaBayes(logterm, *c, &fx, &dfx); evalgammaBayesRef(logdata, *b, *c, num, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = sumx / (*c * num + 1); /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } } double gamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL) { double ave; int i; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= num; *b = ave; return(chi_sqr_adapt(data, num, 0, logL, *b, 1.0, gamma_pdf, gamma_lnpdf, gamma_int)); } double gamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL) { double ave, /* var, */logterm, fx, dfx; int i, maxiter = 50; double tol = 1e-10; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= num; if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) + \Sum(x_i)/n - log(E(x_i)) = 0 where the first derivative (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logterm = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= num; logterm = logterm - log(ave); if (fabs(logterm) < DBL_EPSILON) { *c = FLT_MAX; *b = ave / *c; *logL = FLT_MAX; return(0.0); } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); /* evalgammaEM(logterm, *b, *c, &fx, &dfx); */ *c -= (fx / dfx); /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c < DBL_EPSILON) { *c = DBL_EPSILON; break; } if (fabs(fx) < tol) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* plug in result to get b */ *b = ave / *c; if (i == maxiter) { printf("Newton-Raphson in gamma_fit() bonked, too many iterations: %d\n", i); /* *b = guess_b; */ /* *c = guess_c; */ } return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } double gamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL) { double ave, var, logterm, fx, dfx, /* guess_b, */guess_c; int i; double tol = 1e-8; int maxiter = 50; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= num; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= num - 1; /* guess_b = *b = var / ave; */ guess_c = *c = mysquare(ave) / var; /* gamma_Stacyfit2(data, num, b, c); */ /* guess_b = *b; */ /* guess_c = *c; */ /* Maximum likelihood fit. */ logterm = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= num; logterm = logterm - log(ave); /* printf("\n b c fx dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *c -= (fx / dfx); /* Newton-Raphson correction */ if (*c <= 0.0) *c = 0.5 * (fx / dfx + *c); /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* ave / *c, *c, fx, dfx, fx/dfx); */ } if (i == maxiter) *c = guess_c; if (*c < minc) *c = minc; /* plug in result to get b */ *b = ave / *c; return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } static void evalgammaML_minc_opt(const double logterm, const double minc, const double s, double *fx, double *dfx) { const double term = minc + s*s; *fx = log(term) - gsl_sf_psi(term) - logterm; *dfx = (2.0 * s / term) - (2.0 * s * gsl_sf_psi_1(term)); } double gamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL) { double ave, var, logterm, fx = 0.0, dfx = 0.0, /*guess_b, guess_c, */ s; int i; double tol = 1e-8; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= (double) num; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= (double) num - 1; /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ if (*c <= minc) s = 0.01; else s = sqrt(*c - minc); /* Constrained maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c */ logterm = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= (double) num; logterm = logterm - log(ave); printf("% 10.6e % 10.6e % 10.6e % 10.6e\n", s, fx, dfx, fx/dfx); for (i = 0; i < 20; ++i) { evalgammaML_minc_opt(logterm, minc, s, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ s -= (fx / dfx); /* Newton-Raphson correction */ printf("% 10.6e % 10.6e % 10.6e % 10.6e\n", s, fx, dfx, fx/dfx); } if (minc + s*s < minc) *c = minc; else *c = minc + s*s; /* plug in result to get b */ *b = ave / *c; return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } /* fit a gamma distribution by maximum likelihood, given a histogram Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ double gamma_histfit(double *data, double *freq, int num, double *b, double *c, double *logL) { double norm, ave, var, logterm, fx, dfx, guess_b, guess_c; int i; double tol = 1e-8; norm = 0.0; for (i = 0; i < num; ++i) norm += freq[i]; ave = 0.0; for (i = 0; i < num; ++i) { ave += (freq[i] * data[i]); } ave /= norm; var = 0.0; for (i = 0; i < num; ++i) var += (freq[i] * mysquare(data[i] - ave)); var /= norm; guess_b = *b = var / ave; guess_c = *c = mysquare(ave) / var; SCREAMF(*b); SCREAMF(*c); /* guess_b = guess_c = 0.0; */ /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c = c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) - log(E(x_i)/(\Prod(x_i))^(1/n)) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logterm = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) continue; logterm += (freq[i] * log(data[i])); } logterm /= norm; logterm = logterm - log(ave); for (i = 0; i < 200; ++i) { evalgammaML(logterm, *c, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *c -= (fx / dfx); /* Newton-Raphson is simple */ } /* SCREAMD(i); */ /* plug in result to get b */ *b = ave / *c; if (i == 200) { *b = guess_b; *c = guess_c; } SCREAMF(*b); SCREAMF(*c); return(chi_sqr_hist(data, freq, num, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } theseus_src/libdistfit/gamma_dist.c.orig000644 000765 000765 00000110244 12153671503 022067 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "gamma_dist.h" /* The Gamma distribution of order a > 0 is defined by: p(x) dx = {1 / (b * \Gamma(c))} (x/b)^{c-1} e^{-x/b} dx 0 <= x < +inf scale parameter b > 0 shape parameter c > 0. If X and Y are independent gamma-distributed random variables of order c1 and c2 with the same scale parameter b, then X+Y has gamma distribution of order c1 + c2. Some algorithms below are from Knuth, vol 2, 2nd ed, p. 129. */ double gamma_dev(const double b, const double c, const gsl_rng *r2) { return(gsl_ran_gamma(r2, c, b)); } /* double */ /* gamma_dev(const double b, const double c, const gsl_rng *r2) */ /* { */ /* assume a > 0 */ /* int nc = floor (c); */ /* */ /* if (c == nc) */ /* return (b * gamma_int_dev(nc)); */ /* else if (nc == 0.0) */ /* return (b * gamma_frac_dev(c)); */ /* else */ /* return (b * (gamma_int_dev(nc) + gamma_frac_dev(c - nc))); */ /* } */ double gamma_int_dev(const unsigned int a) { unsigned int i; double prod; if (a < 12) { prod = 1.0; for (i = 0; i < a; ++i) prod *= genrand_real3(); /* Note: for 12 iterations we are safe against underflow, since the smallest positive random number is O(2^-32). This means the smallest possible product is 2^(-12*32) = 10^-116 which is within the range of const double precision. */ return (-log(prod)); } else { return (gamma_large_dev(a)); } } double gamma_large_dev(const double a) { /* Works only if a > 1, and is most efficient if a is large This algorithm, reported in Knuth, is attributed to Ahrens. A faster one, we are told, can be found in: J. H. Ahrens and U. Dieter, Computing 12 (1974) 223-246. */ double sqa, x, y, v; sqa = sqrt((2.0 * a) - 1.0); do { do { y = tan(MY_PI * genrand_real2()); x = (sqa * y) + a - 1.0; } while (x <= 0.0); v = genrand_real3(); } while (v > (1.0 + mysquare(y)) * exp((a - 1.0) * log(x / (a - 1.0)) - (sqa * y))); return (x); } double gamma_frac_dev(const double a) { /* This is exercise 16 from Knuth; see page 135, and the solution is on page 551. */ double p, q, x, u, v; p = MY_E / (a + MY_E); do { u = genrand_real3(); v = genrand_real3(); if (u < p) { x = exp((1.0 / a) * log(v)); q = exp(-x); } else { x = 1.0 - log(v); q = exp((a - 1.0) * log(x)); } } while (genrand_real3() >= q); return (x); } double gamma_pdf(const double x, const double b, const double c) { double p; double lgamma_c; if (x < 0.0) { return (0.0); } else if (x == 0.0) { if (b == 1.0) return (1.0 / b); else return (0.0); } else if (c == 1.0) { return (exp(-x / b) / b); } else { lgamma_c = lgamma(c); p = (c - 1.0)*log(x/b) - (x/b) - log(b) - lgamma_c; return (exp(p)); } } double gamma_lnpdf(const double x, const double b, const double c) { double p; double lgamma_c; if (x < 0.0) { return(0.0); } else if (x == 0.0 && b == 1.0) { return (log(1.0 / b)); } else if (c == 1.0) { return ((-x / b) - log(b)); } else { lgamma_c = lgamma(c); p = (c - 1.0)*log(x/b) - (x/b) - log(b) - lgamma_c; return (p); } } double gamma_cdf(const double x, const double b, const double c) { return(1.0 - gamma_sdf(x, b, c)); } double gamma_sdf(const double x, const double b, const double c) { /* double p, q; */ /* grat1(c, x / b, exp(-x/b)*powf(x/b,c)/tgamma(c), &p, &q, 1e-15); */ /* printf("\n%f %f grat1 %e, InGamma %e, diff %e", */ /* c, x / b, */ /* q, */ /* gamain(x / b, c, gamln(x/b)), */ /* 1.0 - InGamma(c, x / b), */ /* regularizedGammaQ(c, x / b, 1e-14, 500), */ /* 1.0 - InGamma(c, x / b)-q */ /* gammq(1e8, 1e8)) );*/ return(gsl_sf_gamma_inc_Q(c, x / b)); } double gamma_int(const double x, const double y, const double b, const double c) { return(gamma_sdf(x, b, c) - gamma_sdf(y, b, c)); } double gamma_logL(const double b, const double c) { return(-(lgamma(c) + log(b) + (1.0 - c) * gsl_sf_psi(c) + c)); } /* fit a gamma distribution by matching moments Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ double gamma_MMfit(const double *data, const int num, double *b, double *c, double *logL) { double ave, var; int i; ave = 0.0; for (i = 0; i < num; ++i) ave += data[i]; ave /= (double) num; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= (double) num - 1; *b = mysquare(ave) / var; *c = var / ave; return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } /* fit a gamma distribution by "quasimaximum likelihood" method of EW Stacy (1973) "Quasimaximum likelihood estimators for two-parameter gamma distributions." IBM Jc Res Dev 17:115-124 also given in Kotz and Johnson, p. 367 Eqns 17.65a & 17.65b. This is unbiased for 1/c and for b. */ double gamma_Stacyfit(const double *data, const int num, double *b, double *c, double *logL) { int i; double ave, nave, sum, invnum = 1.0 / num; double *z = malloc(num * sizeof(double)); memcpy(z, data, num * sizeof(double)); ave = 0.0; for (i = 0; i < num; ++i) ave += z[i]; ave /= (double) num; nave = (double) num * ave; for (i = 0; i < num; ++i) z[i] /= nave; sum = 0.0; for (i = 0; i < num; ++i) sum += (z[i] - invnum) * log(z[i]); *c = (num - 1) / (num * sum); *b = ave / *c; free(z); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } void gamma_Stacyfit2(const double *z, const int num, double *b, double *c) { int i; double ave, nave, sum, invnum, invnave, zi; ave = 0.0; for (i = 0; i < num; ++i) ave += z[i]; ave /= num; nave = num * ave; invnum = 1.0 / num; invnave = 1.0 / nave; sum = 0.0; for (i = 0; i < num; ++i) { zi = z[i] * invnave; sum += (zi - invnum) * log(zi); } *c = (num - 1) / (num * sum); /* if (*c < tol) */ /* *c = tol; */ *b = ave / *c; } /* double */ /* mysign(const double x) */ /* { */ /* if (x > 0.0) */ /* return(1.0); */ /* else if (x == 0.0) */ /* return(0.0); */ /* else */ /* return(-1.0); */ /* } */ /* */ /* */ /* double */ /* invpsi(const double X) */ /* { */ /* double L = 1.0; */ /* double Y = exp(X); */ /* while (L > 1e-8) */ /* { */ /* Y += L * mysign(X - gsl_sf_psi(Y)); */ /* L *= 0.5; */ /* } */ /* */ /* return(Y); */ /* } */ /* Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) - log(E(x_i)/(\Prod(x_i))^(1/n)) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ static void evalgammaML(const double logterm, const double c, double *fx, double *dfx) { *fx = log(c) - gsl_sf_psi(c) + logterm; /* printf("\n c:%e log(c):% e -gsl_sf_psi_1(c):% e sum:% e logterm:%e", */ /* c, log(c), - gsl_sf_psi(c), log(c) - gsl_sf_psi(c), logterm); */ /* fflush(NULL); */ *dfx = 1.0/c - gsl_sf_psi_1(c); } /* NB******* this is wrong, there is a square root omitted */ /* Find the Bayesian point estimate, the posterior mode, assuming a noninformative improper Jeffreys' prior for the shape and scale parameters: (c * Trigamma(c) - 1) / b Jeffreys prior for the gamma from: Liseo, Brunero (1993) "Elimination of Nuisance Parameters with Reference Priors." Biometrika 80(2): 295-304. The log likelihood, with the Jeffreys' prior, is: L(b,c|x) = c \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \Gamma(c) -N ln(b) - (N/2) ln(c \Trigamma(c) - 1) We must find root of: F1 = (1/N)\Sum(ln(x_i)) - ln(E(x_i)) + ln(c+1) - digamma(c) - (1/2) (\Trigamma(c) + c \Quadgamma(c)) / (c \Trigamma(c) - 1) = 0 where the first derivative (dF1/dc) is: F1' = 1/(c+1) - \Trigamma(c) + (1/2) (\Trigamma(c)^2 + 2\Quadgamma(c) + c^2 \Quadgamma(c)^2 - c (c \Trigamma(c) - 1) \Pentagamma(c)) / (c \Trigamma(c) - 1)^2 Derivatives verified with Mathematica. */ static void evalgammaBayes(const double logterm, const double c, double *fx, double *dfx) { double pg1, pg2, pg3, pg4, cpg2m1; pg1 = gsl_sf_psi(c); pg2 = gsl_sf_psi_1(c); pg3 = gsl_sf_psi_n(2, c); pg4 = gsl_sf_psi_n(3, c); // pg3 = s_PolyGamma(c, 3); // pg4 = s_PolyGamma(c, 4); cpg2m1 = c * pg2 - 1.0; *fx = log(c + 1.0) - pg1 + logterm - 0.5 * (pg2 + c * pg3) / cpg2m1; *dfx = 1.0 / (c + 1.0) - pg2 + 0.5 * (pg2*pg2 + 2.0*pg3 + c*c*pg3*pg3 - c * cpg2m1*pg4) / (cpg2m1 * cpg2m1); } /* Find the Bayesian point estimate, the posterior mode, assuming a noninformative improper Bernardo reference prior for the shape and scale parameters: sqrt(Trigamma(c) - 1/c) / b Reference prior for the gamma from (p298): Liseo, Brunero (1993) "Elimination of Nuisance Parameters with Reference Priors." Biometrika 80(2): 295-304. The joint log probability, with the prior, is: L(b,c|x) = (c-1) \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \LnGamma(c) -(1/2) ln(\Trigamma(c) - 1/c) We must find root of: \Quadgamma(c) + 1/c^2 F1 = \Sum(ln(x_i)) - N ln(b) - N Digamma(c) - (1/2) --------------------- = 0 \Trigamma(c) - 1/c where the first derivative (dF1/dc) is: / \ | (\Quadgamma(c) + 1/c^2)^2 2 - c^3 Pentagamma(c) | F1' = (1/2) | ------------------------- + ----------------------- - 2N \Trigamma(c) | | (\Trigamma(c) - 1/c)^2 c^2 (c \Trigamma(c) - 1) | \ / Derivatives verified with Mathematica. */ static void evalgammaBayesRef(const double sumlnx, const double b, const double c, const int num, double *fx, double *dfx) { double DiG, TriG, QuaG, PenG; DiG = gsl_sf_psi(c); TriG = gsl_sf_psi_1(c); QuaG = gsl_sf_psi_n(2, c); PenG = gsl_sf_psi_n(3, c); // QuaG = s_PolyGamma(c, 3); // PenG = s_PolyGamma(c, 4); *fx = sumlnx - num * log(b) - num * DiG - 0.5 * (QuaG + 1.0/(c*c)) / (TriG - 1.0/c); *dfx = 0.5 * ( (QuaG + 1.0/(c*c))*(QuaG + 1.0/(c*c)) / (TriG - 1.0/c)*(TriG - 1.0/c) + (2.0 - c*c*c*PenG) / (c*c*(TriG - 1.0)) - 2.0*num*TriG); } /* static */void evalgammaEM(const double logterm, const double b, const double c, double *fx, double *dfx) { *fx = - gsl_sf_psi(c) + logterm - log(b) ; *dfx = - gsl_sf_psi_1(c); } /* Fit the parameters of a gamma distribution by maximum likelihood. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ double gamma_fit(const double *data, const int num, double *b, double *c, double *logL) { double ave, /* var, */logterm, logdata, fx, dfx, fxdfx, guess_b, guess_c; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 \n\n"); return(DBL_MAX); } else ave += data[i]; } ave /= num; /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; guess_b = *b; guess_c = *c; /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) + \Sum(x_i)/n - log(E(x_i)) = 0 where the first derivative (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logdata /= num; logterm = logdata - log(ave); if (fabs(logterm) < DBL_EPSILON * 0.5 * (logdata + log(ave))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = DBL_MAX; *b = DBL_EPSILON; return(DBL_MAX); } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c || fabs(fx) < tol) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = ave / *c; /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } /* Fit the parameters of a gamma distribution by maximum likelihood. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ void gamma_fit_no_stats(const double *data, const int num, double *b, double *c) { double ave, /* var, */logterm, logdata, fx, dfx, fxdfx, guess_b, guess_c; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: Gamma distributed data must be > 0.0 "); fprintf(stderr, "\n ERROR345: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else if (!isfinite(data[i])) { fprintf(stderr, "\n ERROR346: Gamma distributed data must be finite(!), data[%d] = %f ", i, data[i]); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else { ave += data[i]; } } ave /= num; /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; guess_b = *b; guess_c = *c; /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) + \Sum(log(x_i))/n - log(E(x_i)) = 0 where the first derivative (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logdata /= num; logterm = logdata - log(ave); /* printf("% 10.6e % 10.6e\n", fabs(logterm), FLT_EPSILON * 0.5 * (logdata + log(ave))); */ if (fabs(logterm) < fabs(FLT_EPSILON * 0.5 * (logdata + log(ave)))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = FLT_MAX; *b = ave / *c; return; } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = ave / *c; /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } } /* Bayesian fit, point estimates. Fit the parameters of a gamma distribution by maximum probability. Finds the Bayesian point estimate, the posterior mode, assuming a noninformative Jeffreys' prior for the shape and scale parameters: (c * Digamma(c) - 1) / b Jeffreys prior for the gamma from: Liseo, Brunero (1993) "Elimination of Nuisance Parameters with Reference Priors." Biometrika 80(2): 295-304. */ void gamma_bayes_fit_no_stats(const double *data, const int num, double *b, double *c) { double ave, /* var, */logterm, logdata, fx, dfx, fxdfx, guess_b, guess_c; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: Gamma distributed data must be > 0.0 "); fprintf(stderr, "\n ERROR345: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else if (!isfinite(data[i])) { fprintf(stderr, "\n ERROR346: Gamma distributed data must be finite(!), data[%d] = %f ", i, data[i]); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else { ave += data[i]; } } ave /= num; /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; guess_b = *b; guess_c = *c; /* Bayesian maximum posterior probability fit. Use Newton-Raphson to find ML estimate of c. The log likelihood, with the Jeffreys' prior, is: L(b,c|x) = c \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \Gamma(c) -N ln(b) - (N/2) ln(c \Trigamma(c) - 1) */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logdata /= num; logterm = logdata - log(ave); /* printf("% 10.6e % 10.6e\n", fabs(logterm), FLT_EPSILON * 0.5 * (logdata + log(ave))); */ if (fabs(logterm) < fabs(FLT_EPSILON * 0.5 * (logdata + log(ave)))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = FLT_MAX; *b = ave / *c; return; } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaBayes(logterm, *c, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = ave / (*c + 1); /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } } /* Bayesian fit with a Bernardo reference prior on the scale and shape params (see evalgammaBayesRef()) */ void gamma_bayes_ref_fit_no_stats(const double *data, const int num, double *b, double *c) { double sumx, /* var, */logterm, logdata, fx, dfx, fxdfx, guess_b, guess_c; int i, maxiter = 500; double tol = FLT_EPSILON; fx = 0.0; dfx = DBL_MAX; sumx = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: Gamma distributed data must be > 0.0 "); fprintf(stderr, "\n ERROR345: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else if (!isfinite(data[i])) { fprintf(stderr, "\n ERROR346: Gamma distributed data must be finite(!), data[%d] = %f ", i, data[i]); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } else { sumx += data[i]; } } /* var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* { */ /* if (data[i] > tol) */ /* var += mysquare(data[i] - ave); */ /* } */ /* var /= newnum; */ /* */ /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ gamma_Stacyfit2(data, num, b, c); if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; guess_b = *b; guess_c = *c; /* Bayesian maximum posterior probability fit. Use Newton-Raphson to find ML estimate of c. The log likelihood, with the Jeffreys' prior, is: L(b,c|x) = c \Sum(ln(x_i)) - (1/b)\Sum(x) - Nc ln(b) - N \Gamma(c) -N ln(b) - (N/2) ln(c \Trigamma(c) - 1) */ logdata = 0.0; for (i = 0; i < num; ++i) logdata += log(data[i]); logterm = logdata - log(sumx); /* printf("% 10.6e % 10.6e\n", fabs(logterm), FLT_EPSILON * 0.5 * (logdata + log(ave))); */ if (fabs(logterm) < fabs(FLT_EPSILON * 0.5 * (logdata + log(sumx)))) { fprintf(stderr, "\n ERROR349: data are too similar to fit to a gamma distribution \n\n"); *c = FLT_MAX; *b = sumx / (*c * num); //return; } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { //evalgammaBayes(logterm, *c, &fx, &dfx); evalgammaBayesRef(logdata, *b, *c, num, &fx, &dfx); fxdfx = fx / dfx; *c -= fxdfx; /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c <= DBL_EPSILON) *c = 0.5 * (fxdfx + *c); if (fabs(fxdfx) < tol * *c) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* printf("\ndone: %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ /* plug in result to get b */ *b = sumx / (*c * num + 1); /* printf("\n newton():% e invpsi(): % e", *c, invpsi(logterm - log(*b))); */ if (i == maxiter) { printf("\n WARNING02: Newton-Raphson failed to converge in gamma_fit()\n"); for (i = 0; i < num; ++i) printf("%3d %f\n", i, data[i]); printf(" b c fx dfx fx/dfx logterm\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx, logterm); fflush(NULL); /* *b = guess_b; */ /* *c = guess_c; */ } } double gamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL) { double ave; int i; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= num; *b = ave; return(chi_sqr_adapt(data, num, 0, logL, *b, 1.0, gamma_pdf, gamma_lnpdf, gamma_int)); } double gamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL) { double ave, /* var, */logterm, fx, dfx; int i, maxiter = 50; double tol = 1e-10; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= num; if (*b < DBL_EPSILON) *b = DBL_EPSILON; if (*c < DBL_EPSILON) *c = DBL_EPSILON; if (*b > FLT_MAX) *b = FLT_MAX; if (*c > FLT_MAX) *c = FLT_MAX; /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) + \Sum(x_i)/n - log(E(x_i)) = 0 where the first derivative (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= num; logterm = logterm - log(ave); if (fabs(logterm) < DBL_EPSILON) { *c = FLT_MAX; *b = ave / *c; *logL = FLT_MAX; return(0.0); } /* printf("\n b c fx dfx fx/dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); /* evalgammaEM(logterm, *b, *c, &fx, &dfx); */ *c -= (fx / dfx); /* Newton-Raphson correction */ /* *b = ave / *c; */ if (*c < DBL_EPSILON) { *c = DBL_EPSILON; break; } if (fabs(fx) < tol) break; /* success */ /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, ave / *c, *c, fx, dfx, fx/dfx); */ } /* plug in result to get b */ *b = ave / *c; if (i == maxiter) { printf("Newton-Raphson in gamma_fit() bonked, too many iterations: %d\n", i); /* *b = guess_b; */ /* *c = guess_c; */ } return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } double gamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL) { double ave, var, logterm, fx, dfx, /* guess_b, */guess_c; int i; double tol = 1e-8; int maxiter = 50; fx = 0.0; dfx = DBL_MAX; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= num; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= num - 1; /* guess_b = *b = var / ave; */ guess_c = *c = mysquare(ave) / var; /* gamma_Stacyfit2(data, num, b, c); */ /* guess_b = *b; */ /* guess_c = *c; */ /* Maximum likelihood fit. */ logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= num; logterm = logterm - log(ave); /* printf("\n b c fx dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxiter; ++i) { evalgammaML(logterm, *c, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *c -= (fx / dfx); /* Newton-Raphson correction */ if (*c <= 0.0) *c = 0.5 * (fx / dfx + *c); /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* ave / *c, *c, fx, dfx, fx/dfx); */ } if (i == maxiter) *c = guess_c; if (*c < minc) *c = minc; /* plug in result to get b */ *b = ave / *c; return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } static void evalgammaML_minc_opt(const double logterm, const double minc, const double s, double *fx, double *dfx) { const double term = minc + s*s; *fx = log(term) - gsl_sf_psi(term) - logterm; *dfx = (2.0 * s / term) - (2.0 * s * gsl_sf_psi_1(term)); } double gamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL) { double ave, var, logterm, fx = 0.0, dfx = 0.0, /*guess_b, guess_c, */ s; int i; double tol = 1e-8; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: gamma distributed data must be > 0.0 "); return(-1.0); } else ave += data[i]; } ave /= (double) num; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= (double) num - 1; /* guess_b = *b = var / ave; */ /* guess_c = *c = mysquare(ave) / var; */ if (*c <= minc) s = 0.01; else s = sqrt(*c - minc); /* Constrained maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c */ logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= (double) num; logterm = logterm - log(ave); printf("% 10.6e % 10.6e % 10.6e % 10.6e\n", s, fx, dfx, fx/dfx); for (i = 0; i < 20; ++i) { evalgammaML_minc_opt(logterm, minc, s, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ s -= (fx / dfx); /* Newton-Raphson correction */ printf("% 10.6e % 10.6e % 10.6e % 10.6e\n", s, fx, dfx, fx/dfx); } if (minc + s*s < minc) *c = minc; else *c = minc + s*s; /* plug in result to get b */ *b = ave / *c; return(chi_sqr_adapt(data, num, 0, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } /* fit a gamma distribution by maximum likelihood, given a histogram Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 101. */ double gamma_histfit(double *data, double *freq, int num, double *b, double *c, double *logL) { double norm, ave, var, logterm, fx, dfx, guess_b, guess_c; int i; double tol = 1e-8; norm = 0.0; for (i = 0; i < num; ++i) norm += freq[i]; ave = 0.0; for (i = 0; i < num; ++i) { ave += (freq[i] * data[i]); } ave /= norm; var = 0.0; for (i = 0; i < num; ++i) var += (freq[i] * mysquare(data[i] - ave)); var /= norm; guess_b = *b = var / ave; guess_c = *c = mysquare(ave) / var; SCREAMF(*b); SCREAMF(*c); /* guess_b = guess_c = 0.0; */ /* Maximum likelihood fit. */ /* Use Newton-Raphson to find ML estimate of c = c Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 41. must find root of: F1 = log(c) - digamma(c) - log(E(x_i)/(\Prod(x_i))^(1/n)) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) = 0 */ logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += (freq[i] * log(data[i])); } logterm /= norm; logterm = logterm - log(ave); for (i = 0; i < 200; ++i) { evalgammaML(logterm, *c, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *c -= (fx / dfx); /* Newton-Raphson is simple */ } /* SCREAMD(i); */ /* plug in result to get b */ *b = ave / *c; if (i == 200) { *b = guess_b; *c = guess_c; } SCREAMF(*b); SCREAMF(*c); return(chi_sqr_hist(data, freq, num, logL, *b, *c, gamma_pdf, gamma_lnpdf, gamma_int)); } theseus_src/libdistfit/gamma_dist.h000644 000765 000765 00000005222 12153671503 021134 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef GAMMA_DIST_SEEN #define GAMMA_DIST_SEEN #include #include double gamma_dev(const double a, const double b, const gsl_rng *r2); double gamma_int_dev(const unsigned int a); double gamma_large_dev(const double a); double gamma_frac_dev(const double a); double gamma_pdf(const double x, const double a, const double b); double gamma_lnpdf(const double x, const double b, const double c); double gamma_cdf(const double x, const double a, const double b); double gamma_sdf(const double x, const double a, const double b); double gamma_int(const double x, const double y, const double a, const double b); double gamma_logL(const double b, const double c); double lngamma(const double xx); double gamma_MMfit(const double *data, const int num, double *alpha, double *theta, double *prob); double gamma_Stacyfit(const double *data, const int num, double *b, double *c, double *logL); double gamma_fit(const double *data, const int num, double *alpha, double *theta, double *logL); void gamma_bayes_fit_no_stats(const double *data, const int num, double *b, double *c); void gamma_bayes_ref_fit_no_stats(const double *data, const int num, double *b, double *c); void gamma_fit_no_stats(const double *data, const int num, double *b, double *c); double gamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL); double gamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL); double gamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double gamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double gamma_histfit(double *data, double *freq, int num, double *b, double *c, double *logL); #endif theseus_src/libdistfit/._halfnormgamma_dist.c000644 000765 000765 00000000253 12153671503 023072 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/halfnormgamma_dist.c000644 000765 000765 00000010477 12153671503 022666 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2011 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "halfnormgamma_dist.h" #include #include /* The Half-normal gamma distribution has the form, p(x) dx = (b/a) (x/a)^(b-1) exp(-(x/a)^b) dx a > 0 scale parameter b > 0 shape parameter 0 <= x < +inf */ double halfnormgamma_dev(const double a, const double b, const gsl_rng *r2) { return (a * pow(-log(gsl_rng_uniform(r2)), (1.0 / b))); } double halfnormgamma_pdf(const double x, const double a, const double b) { double p; if (x < 0.0) { return(0.0); } else if (x == 0.0) { if (b == 1.0) return(1.0 / a); else return(0.0); } else if (b == 1.0) { return(exp(-x / a) / a); } else { p = (b / a) * exp(-pow(x/a, b) + (b - 1.0) * log(x / a)); return(p); } } double halfnormgamma_lnpdf(const double x, const double a, const double b) { double p; p = log(b / a) + ((b - 1.0) * log(x / a)) - pow(x / a, b); return(p); } double halfnormgamma_cdf(const double x, const double a, const double b) { return(1.0 - halfnormgamma_sdf(x, a, b)); } double halfnormgamma_sdf(const double x, const double a, const double b) { if (x == 0.0) return(1.0); else return(exp(-pow((x / a), b))); } double halfnormgamma_int(const double x, const double y, const double a, const double b) { return(halfnormgamma_sdf(x, a, b) - halfnormgamma_sdf(y, a, b)); } /* From Cover and Thomas (1991) _Elements of Information Theory_, pp. 486-487. But this appears to be wrong. Do not use. */ double halfnormgamma_logL(const double a, const double b) { return(0); } /* Maximum likelihood fit of data to a Half-normal gamma distribution Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 193, 196. and on my own derivation of the Jacobian matrix (ugh!). */ double halfnormgamma_fit(const double *x, const int nx, double *eta, double *beta, double *prob) { double nd = (double) nx; double a, b; double guesses[2]; double *array; int i; double tol = 1e-8; /* initial eta and beta guesses are rank estimates: eta = 63.21 percentile x value (1 - e^-1) beta = ln(ln(2) / ln(median / eta) */ array = (double *) malloc(nx * sizeof(double)); for (i = 0; i < nx; ++i) { if (x[i] < 0.0) { fprintf(stderr, "\n ERROR345: halfnormgamma distributed data must be >= 0.0 "); return(-1.0); } else { array[i] = x[i]; } } qsort(array, nx, sizeof(double), dblcmp); a = guesses[0] = array[(int)floor(0.632120559 * nd)]; b = guesses[1] = log(log(2)) / log(array[(int) floor(0.5 * nd)] / guesses[0]); if (guesses[0] < 0.0) guesses[0] = tol; if (guesses[1] < 0.0) guesses[1] = tol; if (mnewt_halfnormgammaML(x, nx, 100, guesses, tol, tol) == 1) { *eta = guesses[0]; *beta = guesses[1]; } else /* newton-raphson did not converge, use rough rank estimates from above */ { *eta = a; *beta = b; } free(array); return(chi_sqr_adapt(x, nx, 0, prob, *eta, *beta, halfnormgamma_pdf, halfnormgamma_lnpdf, halfnormgamma_int)); } theseus_src/libdistfit/halfnormgamma_dist.h000644 000765 000765 00000003147 12153671503 022667 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2011 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef HALFNORMGAMMA_DIST_SEEN #define HALFNORMGAMMA_DIST_SEEN #include #include double halfnormgamma_dev(const double a, const double b, const gsl_rng *r2); double halfnormgamma_pdf(const double x, const double a, const double b); double halfnormgamma_lnpdf(const double x, const double a, const double b); double halfnormgamma_cdf(const double x, const double a, const double b); double halfnormgamma_sdf(const double x, const double a, const double b); double halfnormgamma_int(const double x, const double y, const double a, const double b); double halfnormgamma_logL(const double a, const double b); double halfnormgamma_fit(const double *x, const int n, double *eta, double *beta, double *prob); #endif theseus_src/libdistfit/invchisqr_dist.c000644 000765 000765 00000010400 12153671503 022045 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include //#include "DLTmath.h" #include "statistics.h" #include "gamma_dist.h" /* gamma_dev() */ #include "invchisqr_dist.h" /* The inverse chi^2 distribution has the form p(x) dx = (1/(2^(n/2) * Gamma(nu/2))) * x^(-nu/2 - 1) * exp(-1/(2x)) dx 0 <= x < +inf nu > 0 */ double invchisqr_dev(const double nu, const double nullval, const gsl_rng *r2) { return(0.5 / gamma_dev(1.0, 0.5*nu, r2)); } double invchisqr_pdf(const double x, const double nu, const double nullval) { double p, nu2; if (x <= 0.0) { return(0.0); } else { nu2 = 0.5*nu; p = (-nu2-1.0)*log(x) - (0.5/x) - nu2*log(2.0) - lgamma(nu2); return(exp(p)); } } double invchisqr_lnpdf(const double x, const double nu, const double nullval) { double p, nu2; nu2 = 0.5*nu; p = (-nu2-1.0)*log(x) - (0.5/x) - nu2*log(2.0) - lgamma(nu2); return(p); } double invchisqr_cdf(const double x, const double nu, const double nullval) { return(-gsl_sf_gamma_inc_Q(0.5*nu, (0.5/x))); } double invchisqr_sdf(const double x, const double nu, const double nullval) { return(1.0 - invchisqr_cdf(x, nu, nullval)); } double invchisqr_int(const double x, const double y, const double nu, const double nullval) { return(invchisqr_cdf(x, nu, nullval) - invchisqr_cdf(y, nu, nullval)); } /* For the maximum likelihood fit we must find the root of: F1 = (1/N)\Sum{log(x)} + log(2) + digamma{nu/2} = 0 where the first derivative with repect to nu (dF1/dnu) is: F1' = trigamma(nu/2)/2 = 0 These were derived using the fact that the deriviative of the ln(Gamma()) function is the digamma() function. And the deriviative fo the digamma() is the trigamma(). */ void evalinvchisqrML(const double logterm, const double nu, double *fx, double *dfx) { *fx = logterm + gsl_sf_psi(0.5*nu); *dfx = 0.5*gsl_sf_psi_1(0.5*nu); } /* fit an inverse chi^2 distribution by maximum likelihood */ double invchisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob) { double ave, logterm, fx, dfx, guess_nu; int i; int iter = 100; double tol = 1e-8; ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: inverse chi^2 distributed data must be >= 0.0 "); return(-1.0); } else { ave += data[i]; } } ave /= (double) num; guess_nu = *nu = (1.0 / ave) + 2.0; /* SCREAMF(*nu); */ logterm = 0.0; for (i = 0; i < num; ++i) { if(data[i] == 0.0) continue; logterm += log(data[i]); } logterm /= (double) num; logterm += log(2.0); for (i = 0; i < iter; ++i) { evalinvchisqrML(logterm, *nu, &fx, &dfx); /* SCREAME(fx); */ /* SCREAME(dfx); */ /* SCREAME(*nu); */ if (fabs(fx) < tol) break; /* success */ *nu -= (fx / dfx); /* Newton-Raphson is simple */ if (*nu <= 0.0) *nu = tol; } /* SCREAMD(i); */ if (i == iter) *nu = guess_nu; /* SCREAMF(*nu); */ return(chi_sqr_adapt(data, num, 0, prob, *nu, 0, invchisqr_pdf, invchisqr_lnpdf, invchisqr_int)); } theseus_src/libdistfit/invchisqr_dist.h000644 000765 000765 00000003215 12153671503 022060 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef INVCHISQR_DIST_SEEN #define INVCHISQR_DIST_SEEN #include #include double invchisqr_dev(const double nu, const double nullval, const gsl_rng *r2); double invchisqr_pdf(const double x, const double nu, const double nullval); double invchisqr_lnpdf(const double x, const double nu, const double nullval); double invchisqr_cdf(const double x, const double nu, const double nullval); double invchisqr_sdf(const double x, const double nu, const double nullval); double invchisqr_int(const double x, const double y, const double nu, const double nullval); void evalinvchisqrML(const double logterm, const double nu, double *fx, double *dfx); double invchisqr_fit(const double *data, const int num, double *nu, double *nullp, double *prob); #endif theseus_src/libdistfit/._invgamma_dist.c000644 000765 000765 00000000247 12153671503 022063 0ustar00theobaltheobal000000 000000 Mac OS X  2uTEXTATTR  com.apple.TextEncodingmacintosh;0theseus_src/libdistfit/invgamma_dist.c000644 000765 000765 00000110202 12153671503 021637 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "gamma_dist.h" #include "invgamma_dist.h" static void evalinvgammaML(const double lnave, const double harmave, const double c, double *fx, double *dfx); /* The Inverse Gamma distribution of order a > 0 is defined by: p(x) dx = {(b^c)/Gamma(c)} x^-{1+c} e^{-b/x} dx 0 <= x < +inf scale parameter b > 0 shape parameter c > 0. Mode = b/(c+1) */ double invgamma_dev(const double b, const double c, const gsl_rng *r2) { return(1.0 / gamma_dev(1.0/b, c, r2)); } double invgamma_pdf(const double x, const double b, const double c) { double p; if (x <= 0.0) { return (0.0); } else { p = c*log(b) - lgamma(c) - (1.0+c)*log(x) - (b/x); return (exp(p)); } } double invgamma_lnpdf(const double x, const double b, const double c) { if (x <= 0.0) return (-INFINITY); else return (c*log(b) - lgamma(c) - (1.0+c)*log(x) - (b/x)); } double invgamma_cdf(const double x, const double b, const double c) { return(gsl_sf_gamma_inc_Q(c, b/x)); } double invgamma_sdf(const double x, const double b, const double c) { return(1.0 - invgamma_cdf(x, b, c)); } double invgamma_int(const double x, const double y, const double b, const double c) { /* printf("\n~~~~~~~~% 12.6e % 12.6e", */ /* integrate_qsimp(invgamma_pdf, b, c, x, y), */ /* invgamma_sdf(x, b, c) - invgamma_sdf(y, b, c)); */ return(invgamma_cdf(y, b, c) - invgamma_cdf(x, b, c)); } /* This is correct, but I haven't proven it. */ double invgamma_ent(const double b, const double c) { /* printf("\n**********logL: % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* lgamma(c), log(b), -(1.0 + c) * gsl_sf_psi(c), c, */ /* -(lgamma(c) + log(b) - (1.0 +c) * gsl_sf_psi(c) + c)); */ // return(-(lgamma(c) + log(b) - (1.0 + c) * gsl_sf_psi(c) + c)); return(-(lgamma(c) + log(b) - (1.0 + c) * gsl_sf_psi(c) + c)); } double invgamma_logL(const double *data, const int num, const double b, const double c) { int i; double logsum, invsum, logL; logsum = invsum = 0.0; for (i = 0; i < num; ++i) { logsum += log(data[i]); invsum += 1.0 / data[i]; } logL = -(1.0 + c) * logsum - b * invsum + num * c * log(b) - num * lgamma(c); return(logL); } /* We must find the root of: F1 = ln((N*c)/\Sum(1/x_i)) - digamma(c) - 1/N \Sum ln(x_i) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) */ /* since the second derivative is independent of the data, this also corresponds to the "method of scoring for parameters" as well as simple Newton-Raphson */ static void evalinvgammaML(const double ave_ln, const double harm_ave, const double c, double *fx, double *dfx) { //*fx = log(c * harmave) - gsl_sf_psi(c) - lnave; *fx = log(c * harm_ave) - gsl_sf_psi(c) - ave_ln; //*dfx = 1.0/c - gsl_sf_psi_1(c); *dfx = 1.0/c - gsl_sf_psi_1(c); } /* Fit an inverse gamma distribution by maximum likelihood. */ double invgamma_fit(const double *data, const int num, double *b, double *c, double *logL) { double lnave, harmave, aveinv, invvar, x; double *invx = malloc(num * sizeof(double)); double fx = 0.0, dfx = 1.0, fxdfx = 0.0; int i, skip; int maxit = 300; double tol = 1e-9; /* double tmp = invgamma_transfit(data, num, b, c, logL); */ /* printf("\n %-12s %11.3e %11.3e %9.2f %12.3f %14.1f %14.1f %14.1f %6.3f", */ /* "invg_trans", *b, *c, tmp, *logL/num, *logL, *logL, *logL, 1.0); */ lnave = harmave = 0.0; skip = 0; for (i = 0; i < num; ++i) { x = data[i]; if (x > 0.0) { invx[i] = 1.0/x; lnave += log(x); /* logarithmic average */ harmave += (invx[i]); /* harmonic average */ } else if(x == 0.0) { invx[i] = 0.0; ++skip; continue; } else { fprintf(stderr, "\n ERROR345: inverse gamma distributed data must be >= 0.0 "); return(-1.0); } } lnave /= (double) (num - skip); aveinv = harmave / (double) (num - skip); harmave = (double) (num - skip) / harmave; /* MMEs are: E(x) = b/(c-1) if c > 1 Var(x) = b^2/((c-1)^2(c-2)) if c > 2 The MLE of b: b = c * Ave(x)_harmonic Using the first and third eqns above gives: c = E(x) / (E(x) - Ave(x)_harmonic) This is always positive as E(x) > Ave(x)_harmonic. In fact it is always >= 1.0. */ invvar = 0.0; for (i = 0; i < num; ++i) invvar += mysquare(invx[i] - aveinv); invvar /= (double) (num - 1 - skip); /* MMEs from the regular gamma distribution (using inverse transformed data) */ *c = aveinv * aveinv / invvar; *b = *c * harmave; /* this is actually the MLE given known c */ /* Newton-Raphson to find ML estimate of c. We must find the root of: F1 = ln((N*c)/\Sum(1/x_i)) - digamma(c) - 1/N \Sum ln(x_i) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) */ /* printf("\n b c fx dfx"); */ /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ for (i = 0; i < maxit; ++i) { evalinvgammaML(lnave, harmave, *c, &fx, &dfx); fxdfx = fx/dfx; if (fabs(fx) < tol && fabs(fxdfx) < tol) break; /* success */ *c -= fxdfx; /* Newton-Raphson correction */ if (*c <= 0.0) *c = 0.1; /* plug in result to get b */ *b = *c * harmave; /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ } /* printf("\niter = %d", i); */ /* invgamma_logL(*b, *c); */ if (i == maxit) printf("\n\n ERROR543: Newton-Raphson ML fit in invgamma_fit() did not converge.\n"); free(invx); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } /* Bayesian max posterior mode fit, assuming a known shape param c, using reference prior 1/b for the scale parameter b. Actually its must ML now, or equally ref prior for b is a constant \prop 1. The 'missing' param indicates the number of the smallest data points to be excluded and estimated via EM (these are usually one or more zero eigenvalues or variances in the procrustes case) ***NB***: you MUST pass this fxn something reasonable in b, as this is an EM algorithm that uses the current value of b to find the expectation of the smallest missing value. */ /* Very picky function, requires data be ordered small to large (missing values first) */ double invgamma_fixed_c_EM_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL) { int i; int maxiters = 100; double precision = FLT_EPSILON; double chi2 = 0.0, sum, expinvxn, xn1; double oldb; // double oldlogL = -DBL_MAX; // double tmp; // *logL=-DBL_MAX; /* data assumed to be ordered small to big (missing first) */ sum = 0.0; for (i = missing; i < num; ++i) { if (data[i] > 0.0) { sum += 1.0 / data[i];; } else { fprintf(stderr, "\n WARNING456: Inverse gamma distributed data must be > 0.0 "); fprintf(stderr, "\n WARNING456: NOT Continuing but omitting data[%d] = %e; chi^2 will be wrong \n\n", i, data[i]); exit(EXIT_FAILURE); } } xn1 = data[missing]; //printf("\n"); for (i = 0; i < maxiters; ++i) { oldb = *b; expinvxn = ExpInvXn(*b, c, xn1); /* printf(">>>> %3d expinvxn:%8.3e, sum:%8.3e\n", i, expinvxn, sum); */ /* double tmp = (3.0/data[1] - 2.0/data[2]); */ /* printf(">>>> ordersta:%8.3e -- %8.3e\n", tmp, fabs(tmp-expinvxn)/expinvxn); */ /* tmp = 0.5 * (1.0/data[2] - 3.0/data[3] + 2.0/data[1]); */ /* printf(">>>> ordersta:%8.3e -- %8.3e\n", tmp, fabs(tmp-expinvxn)/expinvxn); */ /* printf(">>>> ntsmalle:%8.3e\n", 1.0/data[1]); */ /* printf("missing = %d\n", missing); */ /* fflush(NULL); */ //expinvxn = 7e2; //*b = (num*c - 2.0) / (sum + missing*expinvxn); /* bayes for invgamma variance */ //*b = (num*c + 2.0) / (sum + missing*expinvxn); /* bayes for gamma precision param */ *b = (num*c) / (sum + missing*expinvxn); // oldlogL = *logL; // *logL = invgamma_logL(data + missing, num-missing, *b, c) + missing * log(invgamma_cdf(xn1, *b, c)); //*logL += -(1.0 + c) * ExpLogXn(*b, c, xn1) - *b * expinvxn + c * log(*b) - lgamma(c); // printf("\nlogL: %3d % 12.6e % 12.6e % 12.6e", i, *logL, *logL-oldlogL, invgamma_ent(*b, c)); if (fabs(*b - oldb) < fabs(*b * precision)) break; } //printf("\n"); //chi2 = chi_sqr_adapt(newdata, num-missing, 0, logL, *b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); return(chi2); } double invgamma_fixed_c_ML_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL) { int i; int maxiters = 100; double precision = FLT_EPSILON; double chi2 = 0.0, sum, expinvxn, xn1; double oldb; // double oldlogL = -DBL_MAX; // double tmp; // *logL=-DBL_MAX; /* data assumed to be ordered small to big (missing first) */ sum = 0.0; for (i = missing; i < num; ++i) { if (data[i] > 0.0) { sum += 1.0 / data[i];; } else { fprintf(stderr, "\n WARNING456: Inverse gamma distributed data must be > 0.0 "); fprintf(stderr, "\n WARNING456: NOT Continuing but omitting data[%d] = %e; chi^2 will be wrong \n\n", i, data[i]); exit(EXIT_FAILURE); } } xn1 = data[missing]; //printf("\n"); for (i = 0; i < maxiters; ++i) { oldb = *b; expinvxn = xn1; /* printf(">>>> %3d expinvxn:%8.3e, sum:%8.3e\n", i, expinvxn, sum); */ /* double tmp = (3.0/data[1] - 2.0/data[2]); */ /* printf(">>>> ordersta:%8.3e -- %8.3e\n", tmp, fabs(tmp-expinvxn)/expinvxn); */ /* tmp = 0.5 * (1.0/data[2] - 3.0/data[3] + 2.0/data[1]); */ /* printf(">>>> ordersta:%8.3e -- %8.3e\n", tmp, fabs(tmp-expinvxn)/expinvxn); */ /* printf(">>>> ntsmalle:%8.3e\n", 1.0/data[1]); */ /* printf("missing = %d\n", missing); */ /* fflush(NULL); */ //expinvxn = 7e2; //*b = (num*c - 2.0) / (sum + missing*expinvxn); /* bayes for invgamma variance */ //*b = (num*c + 2.0) / (sum + missing*expinvxn); /* bayes for gamma precision param */ *b = (num*c) / (sum + missing*expinvxn); // oldlogL = *logL; // *logL = invgamma_logL(data + missing, num-missing, *b, c) + missing * log(invgamma_cdf(xn1, *b, c)); //*logL += -(1.0 + c) * ExpLogXn(*b, c, xn1) - *b * expinvxn + c * log(*b) - lgamma(c); // printf("\nlogL: %3d % 12.6e % 12.6e % 12.6e", i, *logL, *logL-oldlogL, invgamma_ent(*b, c)); if (fabs(*b - oldb) < fabs(*b * precision)) break; } //printf("\n"); //chi2 = chi_sqr_adapt(newdata, num-missing, 0, logL, *b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); return(chi2); } double invgamma_fixed_c_EM_fit_bayes(const double *data, const int num, const int missing, double *b, const double c, double *logL) { int i; int maxiters = 100; double precision = FLT_EPSILON; double chi2 = 0.0, sum, expinvxn, xn1; double oldb; // double oldlogL = -DBL_MAX; // *logL=-DBL_MAX; /* data assumed to be ordered small to big (missing first) */ sum = 0.0; for (i = missing; i < num; ++i) { if (data[i] > 0.0) { sum += 1.0 / data[i];; } else { fprintf(stderr, "\n WARNING456: Inverse gamma distributed data must be > 0.0 "); fprintf(stderr, "\n WARNING456: Continuing but omitting data[%d] = %e; chi^2 will be wrong \n\n", i, data[i]); } } xn1 = data[missing]; //printf("\n"); for (i = 0; i < maxiters; ++i) { oldb = *b; expinvxn = ExpInvXn(*b, c, xn1); //printf(">>>> %3d expinvxn:%8.3e, sum:%8.3e\n", i, expinvxn, sum); *b = (num*c - 1.0) / (sum + missing*expinvxn); /* bayes for invgamma variance */ //*b = (num*c + 1.0) / (sum + missing*expinvxn); /* bayes for gamma precision param */ //*b = (num*c) / (sum + missing*expinvxn); // oldlogL = *logL; // *logL = invgamma_logL(data + missing, num-missing, *b, c) + missing * log(invgamma_cdf(xn1, *b, c)); //*logL += -(1.0 + c) * ExpLogXn(*b, c, xn1) - *b * expinvxn + c * log(*b) - lgamma(c); // printf("\nlogL: %3d % 12.6e % 12.6e % 12.6e", i, *logL, *logL-oldlogL, invgamma_ent(*b, c)); if (fabs(*b - oldb) < fabs(*b * precision)) break; } //printf("\n"); //chi2 = chi_sqr_adapt(newdata, num-missing, 0, logL, *b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); return(chi2); } double invgamma_fixed_c_EM_fit_old(const double *data, const int num, const int missing, double *b, const double c, double *logL) { int i; double chi2, sum, expinvxn, xn1; double *newdata = NULL; double oldb; newdata = malloc(num * sizeof(double)); memcpy(newdata, data, num * sizeof(double)); qsort(newdata, num, sizeof(double), dblcmp_rev); /* qsort-dblcmp_rev sorts big to small */ sum = 0.0; for (i = 0; i < num - missing; ++i) { if (newdata[i] > 0.0) { sum += 1.0 / newdata[i];; } else { fprintf(stderr, "\n WARNING456: Inverse gamma distributed data must be > 0.0 "); fprintf(stderr, "\n WARNING456: Continuing but omitting data[%d] = %e; chi^2 will be wrong \n\n", i, data[i]); } } xn1 = newdata[num-missing-1]; for (i = 0; i < 100; ++i) { oldb = *b; expinvxn = ExpInvXn(*b, c, xn1); //printf(">>>> %3d expinvxn:%8.3e, sum:%8.3e\n", i, expinvxn, sum); //*b = (num*c - 1.0) / (sum + missing*expinvxn); /* bayes for invgamma variance */ //*b = (num*c + 1.0) / (sum + missing*expinvxn); /* bayes for gamma precision param */ *b = (num*c) / (sum + missing*expinvxn); if (fabs(*b - oldb) < fabs(*b * FLT_EPSILON)) break; } chi2 = chi_sqr_adapt(newdata, num-missing, 0, logL, *b, c, invgamma_pdf, invgamma_lnpdf, invgamma_int); free(newdata); return(chi2); } /* This is more stable than the straight ML fit of the inverse gamma. This one transforms the data to its inverse first, then fits that with the gamma fit. */ double invgamma_gamma_fit(const double *data, const int num, double *b, double *c, double *logL) { int i, j; double *x = malloc(num * sizeof(double)); double chi2; j = 0; for (i = 0; i < num; ++i) { if (data[i] > 0.0) { x[j] = 1.0 / data[i]; ++j; } else { fprintf(stderr, "\n WARNING345: Inverse gamma distributed data must be > 0.0 "); fprintf(stderr, "\n WARNING345: Continuing but omitting data[%d] = %e \n\n", i, data[i]); } } if (j < 2) { fprintf(stderr, "\n ERROR346: Number of data points > 0.0 is only %d ", j); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } gamma_fit_no_stats(x, j, b, c); *b = 1.0 / *b; chi2 = chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int); free(x); return(chi2); } /* We must find the root of: F1 = ln(b) - digamma(c) - 1/N \Sum ln(x_i) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = -trigamma(c) */ static void evalinvgammaEM(const double lnave, const double b, const double c, double *fx, double *dfx) { *fx = log(b) - gsl_sf_psi(c) - lnave; *dfx = -gsl_sf_psi_1(c); } /* Fit a gamma distribution by maximum likelihood. Uses Newton-Raphson and E-M algorithm. This is an alternating conditional probability algorithm. Alternates between N-R for c (using current b) and ML for b (based on current c). Takes more iterations than the pure N-R ML method below. Global convergence is probably poorer too. */ double invgamma_cond_alt_fit(const double *data, const int num, double *b, double *c, double *logL) { double lnave, harmave, ave, var, fx = 0.0, dfx = 1.0; double guess_b, guess_c; int i; double tol = 1e-9; int maxit = 300; lnave = harmave = ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: inverse gamma distributed data must be >= 0.0 "); return(-1.0); } else if(data[i] == 0.0) continue; else { ave += data[i]; lnave += log(data[i]); harmave += (1.0 / data[i]); } } ave /= (double) num; lnave /= (double) num; harmave = (double) num / harmave; var = 0.0; for (i = 0; i < num; ++i) var += mysquare(data[i] - ave); var /= (double) num - 1; guess_b = *b = ave / var; guess_c = *c = var / mysquare(ave); guess_c = *c = 1.0; guess_b = *b = *c * harmave; /* Maximum likelihood fit. Uses Newton-Raphson to find ML estimate of c. We must find the root of: F1 = ln(b) - digamma(c) - 1/N \Sum ln(x_i) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = -trigamma(c) */ printf(" b c fx dfx @\n"); for (i = 0; i < maxit; ++i) { printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx); evalinvgammaEM(lnave, *b, *c, &fx, &dfx); if (fabs(fx) < tol) break; /* success */ *c -= (fx / dfx); /* Newton-Raphson correction */ if (*c <= 0.0) *c = 0.1; if (*b <= 0.0) *b = 0.1; /* plug in result to get b */ *b = *c * harmave; } printf("iter = %d\n", i); /* invgamma_logL(*b, *c); */ fflush(NULL); if (i == maxit) { SCREAMS("no convergence!!!!!!!!!!!!!!!!"); *b = guess_b; *c = guess_c; } return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } /* HypergeometricPFQ[{a, a}, {1 + a, 1 + a}, -c] (Mathematica) Hypergeometric_2F2[{a, a}, {1 + a, 1 + a}, -c] http://en.wikipedia.org/wiki/Hypergeometric_series http://functions.wolfram.com/HypergeometricFunctions/Hypergeometric2F2/02/ */ static double hyperg2f2_invgamma(const double c, const double bn) { int k; double newsum, oldsum, term; double precision = FLT_EPSILON; newsum = oldsum = 0.0; for (k = 1; k < GSL_SF_FACT_NMAX; ++k) { oldsum = newsum; term = c / (c + k); newsum += term * term * gsl_pow_int(-bn, k) / gsl_sf_fact(k); //printf("\n%4d term:% 8.3e newsum:% 8.3e powterm:% 8.3e fact:% 8.3e", k, term, newsum, gsl_pow_int(-bn, k), gsl_sf_fact(k)); if (fabs(newsum - oldsum) <= precision) break; } return(newsum + 1.0); } static double meijerg_invgamma(const double b, const double c, const double n) { double term, bn = b/n; term = pow(bn, c) * hyperg2f2_invgamma(c, bn)/(c*c); return(term + gsl_sf_gamma(c) * (gsl_sf_psi_n(0, c) - log(bn))); } double ExpXn(const double b, const double c, const double n) { return(b * gsl_sf_gamma_inc(c-1.0, b/n) / gsl_sf_gamma_inc(c, b/n)); } double ExpLogXn(const double b, const double c, const double n) { return(log(n) - meijerg_invgamma(b, c, n) / gsl_sf_gamma_inc(c, b/n)); } double ExpInvXn(const double b, const double c, const double xn1) { double ratio = b/xn1; double result; // = gsl_sf_gamma_inc(c + 1.0, ratio) / (b * gsl_sf_gamma_inc(c, ratio)); result = (0.5 / b) + ((sqrt(ratio) * exp(-ratio)) / (b * sqrt(3.1415926535) * erfc(sqrt(ratio)))); if (ratio < 100.0) return(result); else return(1.0/xn1 + 1.0/b); } /* Newton-Raphson to find ML estimate of c. We must find the root of: F1 = N * ln(b) - N * digamma(c) - \Sum ln(x_i) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = - N * trigamma(c) */ /* experience shows that this converges much slower than the other method (evalinvgammaML) */ void evalinvgammaML2(const int num, const double sum_ln, const double b, const double c, double *fx, double *dfx) { *fx = num * log(b) - sum_ln - num * gsl_sf_psi(c); *dfx = - num * gsl_sf_psi_1(c); } double invgamma_EMsmall_fit(const double *data, const int numt, int missing, double *b, double *c, double *logL) { double sum_ln, sum_inv, ave_ln, harm_ave, x; double *newdata = malloc(numt * sizeof(double)); double chi2 = 0.0, xn1, expinvxn, explogxn; double fx = 0.0, dfx = 1.0, fxdfx = 0.0; int i, numm; int maxit = 500; double tol = 1e-6; //FLT_EPSILON; memcpy(newdata, data, numt * sizeof(double)); qsort(newdata, numt, sizeof(double), dblcmp_rev); /* qsort-dblcmp_rev sorts big to small */ numm = numt - missing; sum_ln = sum_inv = 0.0; for (i = 0; i < numm; ++i) { x = newdata[i]; if (x > DBL_MIN) { sum_ln += log(x); /* logarithmic average */ sum_inv += 1.0/x; /* harmonic average */ } else { fprintf(stderr, "\n ERROR348: inverse gamma distributed data must be >= 0.0 \n\n"); missing = numt - i; break; } } numm = numt - missing; ave_ln = sum_ln / numm; // ave_inv = sum_inv / numm; harm_ave = numm / sum_inv; /* MMEs are: E(x) = b/(c-1) if c > 1 Var(x) = b^2/((c-1)^2(c-2)) if c > 2 The MLE of b: b = c * Ave(x)_harmonic Using the first and third eqns above gives: c = E(x) / (E(x) - Ave(x)_harmonic) This is always positive as E(x) > Ave(x)_harmonic. In fact it is always >= 1.0. */ // var_inv = 0.0; // for (i = 0; i < numm; ++i) // { // tmp1 = invx[i] - ave_inv; // var_inv += tmp1 * tmp1; // } // var_inv /= (numm - 1); /* MMEs from the regular gamma distribution (using inverse transformed data) */ // *c = ave_inv * ave_inv / var_inv; // *b = *c * harm_ave; /* this is actually the MLE given known c */ xn1 = newdata[numm - 1]; // printf("\nxn1 = %8.3e", xn1); /* this is a combo Newton-Raphson and EM algorithm every NR iteration, the new estimates of b and c are used to calculate new expectations */ /* Newton-Raphson to find ML estimate of c. We must find the root of: F1 = ln((N*c)/\Sum(1/x_i)) - digamma(c) - 1/N \Sum ln(x_i) = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) */ /* printf("\n b c fx dfx"); */ /* printf("\n % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *b, *c, fx, dfx, fx/dfx); */ fflush(NULL); for (i = 0; i < maxit; ++i) { expinvxn = ExpInvXn(*b, *c, xn1); explogxn = ExpLogXn(*b, *c, xn1); ave_ln = (sum_ln + missing * explogxn) / numt; harm_ave = numt / (sum_inv + missing * expinvxn); /* printf("\n***** ave_ln, harm_ave, expinvxn, explogxn"); */ /* printf("\n***** % 10.6e % 10.6e % 10.6e % 10.6e\n\n", ave_ln, harm_ave, expinvxn, explogxn); */ /* fflush(NULL); */ evalinvgammaML(ave_ln, harm_ave, *c, &fx, &dfx); // evalinvgammaML2(numt, (sum_ln + missing * explogxn), *b, *c, &fx, &dfx); fxdfx = fx/dfx; if (fabs(fx) < tol && fabs(fxdfx) < tol) break; /* success */ *c -= fxdfx; /* Newton-Raphson correction */ if (*c <= 0.0) *c = 0.1; /* plug in result to get b */ //*b = (numt * *c - 1.0) / (sum_inv + missing * expinvxn); /* bayes for invgamma variance */ //*b = (num*c + 1.0) / (sum + missing*expinvxn); /* bayes for gamma precision param */ *b = *c *harm_ave; //*b = (numt * *c) / (sum_inv + missing * ExpInvXn(*b, *c, xn1)); /* printf("\n%3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* i, *b, *c, fx, dfx, fx/dfx); */ } // printf("\niter = %d", i); if (i == maxit) { printf("\n\n>->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->"); printf("\n ERROR545: Newton-Raphson ML fit in invgamma_EMsmall_fit() did not converge.\n"); printf("\n b c fx dfx fx/dfx"); printf("\n %3d % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e ", i, *b, *c, fx, dfx, fx/dfx); printf("\n>->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->->\n\n"); } //chi2 = chi_sqr_adapt(newdata, numm, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int); free(newdata); return(chi2); } double invgamma_bayes_fit(const double *data, const int num, double *b, double *c, double *logL) { int i, j; double *x = malloc(num * sizeof(double)); double chi2; j = 0; for (i = 0; i < num; ++i) { if (data[i] > 0.0) { x[j] = 1.0 / data[i]; ++j; } else { fprintf(stderr, "\n WARNING345: Inverse gamma distributed data must be > 0.0 "); fprintf(stderr, "\n WARNING345: Continuing but omitting data[%d] = %e \n\n", i, data[i]); } } if (j < 2) { fprintf(stderr, "\n ERROR346: Number of data points > 0.0 is only %d ", j); fprintf(stderr, "\n ERROR346: Aborting calculation \n\n"); exit(EXIT_FAILURE); } gamma_bayes_ref_fit_no_stats(x, j, b, c); *b = 1.0 / *b; chi2 = chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int); free(x); return(chi2); } double invgamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL) { int i, j; double *x = malloc(num * sizeof(double)); double chi2; j = 0; for (i = 0; i < num; ++i) { if (data[i] > 0.0) { x[j] = 1.0 / data[i]; ++j; } } gamma1_fit(x, j, b, nullp, logL); *b = 1.0 / *b; chi2 = chi_sqr_adapt(x, j, 0, logL, *b, 1.0, invgamma_pdf, invgamma_lnpdf, invgamma_int); free(x); return(chi2); } double invgamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL) { int i; double invb; double *x = malloc(num * sizeof(double)); for (i = 0; i < num; ++i) x[i] = 1.0 / data[i]; gamma_fit_guess(x, num, &invb, c, logL); /* if (fabs(invb) < DBL_EPSILON) */ /* *b = DBL_MAX; */ /* else */ *b = 1.0 / invb; free(x); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } double invgamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL) { int i; double invb; double *x = malloc(num * sizeof(double)); for (i = 0; i < num; ++i) x[i] = 1.0/data[i]; gamma_minc_fit(x, num, &invb, c, minc, logL); *b = 1.0 / invb; free(x); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } double invgamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL) { int i; double invb; double *x = malloc(num * sizeof(double)); for (i = 0; i < num; ++i) x[i] = 1.0/data[i]; gamma_minc_opt_fit(x, num, &invb, c, minc, logL); *b = 1.0 / invb; free(x); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } static void evalinvgammaMLmode(const double lnave, const double invave, const double b, const double mode, double *fx, double *dfx) { /* double invmode = 1.0 / mode; */ /* *fx = invmode */ /* + (invmode * log(b)) */ /* - (invmode * gsl_sf_psi(b * invmode - 1.0)) */ /* - (invmode * lnave) */ /* - invave; */ double term = b/mode - 1.0; *fx = term/b - invave - lnave/mode + log(b)/mode - gsl_sf_psi(term) / mode; *dfx = -term/(b*b) + 2.0/(b*mode) - gsl_sf_psi_1(term)/(mode*mode); /* *fx = ((1.0 + log(b) - gsl_sf_psi(b/mode - 1.0) - lnave) / mode) - invave - (1.0 / b); */ /* */ /* *dfx = ((1.0 / b) - (gsl_sf_psi_1(b/mode - 1.0) / mode)) / mode + (1.0 / (b*b)); */ } double invgamma_mode_fit(const double *data, const int num, double *b, double *c, const double mode, double *logL) { double lnave, ave, invave, x; double fx = 0.0, dfx = 1.0, fxdfx = 0.0; int i; int maxit = 40; double tol = 1e-9; /* double mode = 2.0; */ ave = lnave = invave = 0.0; for (i = 0; i < num; ++i) { x = data[i]; if (x > 0.0) { ave += x; lnave += log(x); /* logarithmic average */ invave += 1.0/x; /* inverse average */ } else { fprintf(stderr, "\n ERROR345: inverse gamma distributed data must be > 0.0 "); return(-1.0); } } ave /= num; lnave /= num; invave /= num; if (ave > mode) *b = 2.0 * mode * ave / (ave - mode); else *b = 1.0; if (*b > mode) *c = (*b - mode) / mode; else *c = 1.0; for (i = 0; i < maxit; ++i) { printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fxdfx); evalinvgammaMLmode(lnave, invave, *b, mode, &fx, &dfx); fxdfx = fx/dfx; if (fabs(fx) < tol && fabs(fxdfx) < tol) break; /* success */ *b -= fxdfx; /* Newton-Raphson correction */ if (*b <= 0.0) *b = 0.1; /* plug in result to get c */ if (*b > mode) *c = (*b - mode) / mode; else *c = 1.0; } printf("iter = %d\n", i); /* invgamma_logL(*b, *c); */ if (i == maxit) printf("\n\n ERROR543: Newton-Raphson ML fit in invgamma_fit() did not converge.\n"); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } /* We must find the root of: F1 = log(c) + 1 - digamma(c) - \sum{log(x)}/K - \sum{1/x}/K = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) */ static void evalinvgamma_eq_bc_ML(const double lnave, const double invave, const double c, double *fx, double *dfx) { *fx = log(c) + 1.0 - gsl_sf_psi(c) - lnave - invave; *dfx = 1.0/c - gsl_sf_psi_1(c); } /* Fit an inverse gamma distribution by maximum likelihood, assuming b = c. */ double invgamma_eq_bc_fit(const double *data, const int num, double *b, double *c, double *logL, int init) { double lnave, invave, invvar, x; double fx = 0.0, dfx = 1.0, fxdfx = 0.0; int i, skip; int maxit = 300; double tol = 1e-9; /* double tmp = invgamma_transfit(data, num, b, c, logL); */ /* printf("\n %-12s %11.3e %11.3e %9.2f %12.3f %14.1f %14.1f %14.1f %6.3f", */ /* "invg_trans", *b, *c, tmp, *logL/num, *logL, *logL, *logL, 1.0); */ lnave = invave = 0.0; skip = 0; for (i = 0; i < num; ++i) { x = data[i]; if (x > 0.0) { lnave += log(x); /* logarithmic average */ invave += 1.0/x; /* harmonic average */ } else if(x == 0.0) { ++skip; continue; } else { fprintf(stderr, "\n ERROR345: inverse gamma distributed data must be > 0.0 "); return(-1.0); } } lnave /= (num - skip); invave /= (num - skip); /* MMEs are: E(x) = b/(c-1) if c > 1 Var(x) = b^2/((c-1)^2(c-2)) if c > 2 The MLE of b: b = c * Ave(x)_harmonic Using the first and third eqns above gives: c = E(x) / (E(x) - Ave(x)_harmonic) This is always positive as E(x) > Ave(x)_harmonic. In fact it is always >= 1.0. */ if (init == 0) { invvar = 0.0; for (i = 0; i < num; ++i) invvar += mysquare(1.0/data[i] - invave); invvar /= (double) (num - 1 - skip); /* MMEs from the regular gamma distribution (using inverse transformed data) */ *c = invave * invave / invvar; *b = *c/* = 1.0 */; } else /* use the values passed as initial guesses */ { *c = *b; } if (!isfinite(*b) || !isfinite(*c)) { printf("\n ERROR04: b(%e) or c(%e) parameter in invgamma_eq_bc_fit() not finite\n", *b, *c); fflush(NULL); exit(EXIT_FAILURE); } /* Newton-Raphson to find ML estimate of c. We must find the root of: F1 = log(c) + 1 - digamma(c) - \sum{log(x)}/K - \sum{1/x}/K = 0 where the first derivative with repect to c (dF1/dc) is: F1' = 1/c - trigamma(c) */ printf(" b c fx dfx ~\n"); printf("% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", *b, *c, fx, dfx, fx/dfx); for (i = 0; i < maxit; ++i) { evalinvgamma_eq_bc_ML(lnave, invave, *c, &fx, &dfx); if (!isfinite(*c)) { printf("\n ERROR05: c(%e) parameter in invgamma_eq_bc_fit() not finite\n", *c); printf("\n%3d: % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n\n", i, *b, *c, fx, dfx, fx/dfx); fflush(NULL); exit(EXIT_FAILURE); } fxdfx = fx/dfx; if (fabs(fx) < tol || fabs(fxdfx) < tol) break; /* success */ *c -= fxdfx; /* Newton-Raphson correction */ if (*c <= 0.0) *c = 0.5 * (fxdfx + *c); /* plug in result to get b */ *b = *c; printf("%3d: % 10.6e % 10.6e % 10.6e % 10.6e % 10.6e\n", i, *b, *c, fx, dfx, fx/dfx); } /* printf("\niter = %d", i); */ /* invgamma_logL(*b, *c); */ if (i == maxit) printf("\n\n ERROR543: Newton-Raphson ML fit in invgamma_eq_bc_fit() did not converge.\n"); return(chi_sqr_adapt(data, num, 0, logL, *b, *c, invgamma_pdf, invgamma_lnpdf, invgamma_int)); } theseus_src/libdistfit/invgamma_dist.h000644 000765 000765 00000006015 12153671503 021652 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef INVGAMMA_DIST_SEEN #define INVGAMMA_DIST_SEEN #include #include double invgamma_dev(const double b, const double c, const gsl_rng *r2); double invgamma_pdf(const double x, const double b, const double c); double invgamma_lnpdf(const double x, const double b, const double c); double invgamma_cdf(const double x, const double b, const double c); double invgamma_sdf(const double x, const double b, const double c); double invgamma_int(const double x, const double y, const double b, const double c); double invgamma_logL(const double *data, const int num, const double b, const double c); double invgamma_fit(const double *data, const int num, double *b, double *c, double *logL); double ExpXn(const double b, const double c, const double n); double ExpLogXn(const double b, const double c, const double n); double ExpInvXn(const double b, const double c, const double xn1); double invgamma_EMsmall_fit(const double *data, const int num, int missing, double *b, double *c, double *logL); double invgamma_bayes_fit(const double *data, const int num, double *b, double *c, double *logL); double invgamma1_fit(const double *data, const int num, double *b, double *nullp, double *logL); double invgamma_fixed_c_EM_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fixed_c_ML_fit(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fixed_c_EM_fit_bayes(const double *data, const int num, const int missing, double *b, const double c, double *logL); double invgamma_fit_guess(const double *data, const int num, double *b, double *c, double *logL); double invgamma_minc_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double invgamma_minc_opt_fit(const double *data, const int num, double *b, double *c, const double minc, double *logL); double invgamma_mode_fit(const double *data, const int num, double *b, double *c, const double mode, double *logL); double invgamma_eq_bc_fit(const double *data, const int num, double *b, double *c, double *logL, int init); #endif theseus_src/libdistfit/invgauss_dist.c000644 000765 000765 00000011161 12153671503 021703 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "invgauss_dist.h" /* returns a random variate from the Inverse Gaussian distribution. Details of the algorithm are contained in appendix 4.d. http://www.cbr.washington.edu/papers/zabel/index.html http://www.cbr.washington.edu/papers/zabel/app3.doc2.html based on: Michael, J. R., W.R. Schucany, and R.W. Haas. 1976. "Generating random variates using transformations with multiple roots." The American Statistician 30: 88-90. */ double invgauss_dev(const double mu, const double lam, const gsl_rng *r2) { double n, v, w, c, x, p; n = gsl_ran_ugaussian(r2); v = n * n; w = mu * v; c = mu / (2.0 * lam); x = mu + c * (w - sqrt(w * (4.0 * lam + w))); p = mu/(mu + x); if (p > gsl_rng_uniform(r2)) return(x); else return(mu * mu / x); } double invgauss_pdf(const double x, const double mean, const double lambda) { double prob; if (x == 0.0) return(0.0); prob = exp(-lambda * mysquare(x - mean) / (2.0 * mean * mean * x)); prob *= sqrt(lambda / (2.0 * MY_PI * mycube(x))); return(prob); } double invgauss_lnpdf(const double x, const double mean, const double lambda) { double prob; prob = -lambda * mysquare(x - mean) / (2.0 * mean * mean * x); prob += 0.5 * log(lambda / (2.0 * MY_PI * mycube(x))); return(prob); } double invgauss_cdf(const double x, const double mean, const double lambda) { double prob, posax, negax; if (x == 0.0) return(0.0); posax = (x - mean) * sqrt(lambda / x) / mean; negax = -(x + mean) * sqrt(lambda / x) / mean; prob = 0.5 * (1.0 + erf(posax / sqrt(2.0))) + exp(2.0 * lambda / mean) * 0.5 * (1.0 + erf(negax / sqrt(2.0))); if (prob < 0.0) prob = 0.0; return(prob); } double invgauss_sdf(const double x, const double mean, const double lambda) { return(1.0 - invgauss_cdf(x, mean, lambda)); } double invgauss_int(const double x, const double y, const double mean, const double lambda) { if (x == 0.0) return(invgauss_cdf(y, mean, lambda)); else return(invgauss_cdf(y, mean, lambda) - invgauss_cdf(x, mean, lambda)); } /* Maximum likelihood fit to the inverse gaussian distribution. These are also minimum variance unbiased estimators. V. Seshadri _The Inverse Gaussian Distribtution: Statistical Theory and Applications_ Springer 1999, p. 7 invgauss_fit() returns the reduced chi-square statistic for the fit */ double invgauss_fit(const double *data, const int num, double *mean, double *lambda, double *logL) { double sum_ave, sum_lambda, numd, invave; int i, nbins = 0; numd = (double) num; sum_ave = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR345: inverse gaussian distributed data must be > 0.0 "); return(-1.0); } else { sum_ave += data[i]; } } *mean = sum_ave / numd; invave = 1.0 / *mean; /* MM estimator */ /* double var; */ /* sum_lambda = var = 0.0; */ /* for (i = 0; i < num; ++i) */ /* var += mysquare(data[i] - *mean); */ /* var /= numd; */ /* *lambda = *mean * *mean * *mean / var; */ /* printf("\nMME: %10.5f", *lambda); */ sum_lambda = 0.0; for (i = 0; i < num; ++i) sum_lambda += ((1.0 / data[i]) - invave); *lambda = numd / sum_lambda; /* printf(" MLE: %10.5f", *lambda); */ return(chi_sqr_adapt(data, num, nbins, logL, *mean, *lambda, invgauss_pdf, invgauss_lnpdf, invgauss_int)); } theseus_src/libdistfit/invgauss_dist.h000644 000765 000765 00000003036 12153671503 021712 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef INVGAUSS_SEEN #define INVGAUSS_SEEN #include #include double invgauss_dev(const double h, const double b, const gsl_rng *r2); double invgauss_pdf(const double x, const double ave, const double lambda); double invgauss_lnpdf(const double x, const double ave, const double lambda); double invgauss_cdf(const double x, const double ave, const double lambda); double invgauss_sdf(const double x, const double ave, const double lambda); double invgauss_int(const double x, const double y, const double ave, const double lambda); double invgauss_fit(const double *data, const int num, double *ave, double *lambda, double *prob); #endif theseus_src/libdistfit/laplace_dist.c000644 000765 000765 00000007511 12153671503 021451 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "laplace_dist.h" /* The laplace distribution has the form (1/2b) * exp[-|x - a|/b] AKA the double exponential. Much more peaked than the normal, symmetric. Kurtosis of 3. http://mathworld.wolfram.com/LaplaceDistribution.html */ double laplace_dev(const double mean, const double scale, const gsl_rng *r2) { return (mean + scale * log(gsl_rng_uniform(r2) / gsl_rng_uniform(r2))); } double laplace_pdf(const double x, const double mean, const double scale) { return(exp(-fabs(x - mean) / scale) / (2.0 * scale)); } double laplace_lnpdf(const double x, const double mean, const double scale) { return(-fabs(x - mean) / scale - log(2.0 * scale)); } double laplace_cdf(const double x, const double mean, const double scale) { double p; if (x < mean) p = 0.5 * exp(-(mean - x) / scale); else p = 1.0 - 0.5 * exp(-(x - mean) / scale); return (p); } double laplace_sdf(const double x, const double mean, const double scale) { double p; if (x < mean) p = 1.0 - 0.5 * exp(-(mean - x) / scale); else p = 0.5 * exp(-(x - mean) / scale); return (p); } double laplace_int(const double x, const double y, const double mean, const double scale) { double p; p = laplace_cdf(y, mean, scale) - laplace_cdf(x, mean, scale); return (p); } double laplace_logL(const double mean, const double scale) { return(-log(2.0 * scale) - 1.0); } /* method of moments fit of data to a laplace distribution */ double laplace_MMfit(double *x, int n, double *mean, double *scale, double *logL) { double nd = (double) n; double ave, b; int i; ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; b = 0.0; for (i = 0; i < n; ++i) b += fabs(x[i] - ave); b /= nd; *mean = ave; *scale = b; return(chi_sqr_adapt(x, n, 0, logL, *mean, *scale, laplace_pdf, laplace_lnpdf, laplace_int)); } /* maximum likelihood fit of data to a laplace distribution */ double laplace_fit(const double *x, const int n, double *mean, double *scale, double *logL) { double nd = (double) n; double ave, b; double *array; int i; array = (double *) malloc((n+1) * sizeof(double)); memcpy(array, x, n * sizeof(double)); array[n] = DBL_MAX; /* qsort(array, n, sizeof(double), dblcmp); */ quicksort(array, n); if (n % 2 == 0) ave = (array[n / 2] + array[(n - 1) / 2]) / 2.0; else ave = array[(n - 1) / 2]; b = 0.0; for (i = 0; i < n; ++i) b += fabs(x[i] - ave); b /= nd; *mean = ave; *scale = b; free(array); return(chi_sqr_adapt(x, n, 0, logL, *mean, *scale, laplace_pdf, laplace_lnpdf, laplace_int)); } theseus_src/libdistfit/laplace_dist.h000644 000765 000765 00000003136 12153671503 021455 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef LAPLACE_DIST_SEEN #define LAPLACE_DIST_SEEN #include #include double laplace_dev(const double mean, const double scale, const gsl_rng *r2); double laplace_pdf(const double x, const double mean, const double scale); double laplace_lnpdf(const double x, const double mean, const double scale); double laplace_cdf(const double x, const double mean, const double scale); double laplace_sdf(const double x, const double mean, const double scale); double laplace_int(const double x, const double y, const double mean, const double scale); double laplace_logL(const double mean, const double scale); double laplace_fit(const double *x, const int n, double *mean, double *scale, double *prob); #endif theseus_src/libdistfit/logistic_dist.c000644 000765 000765 00000014414 12153671503 021665 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "logistic_dist.h" /* The Logistic probability distribution is p(x) dx = a = location param b = shape param */ double logistic_dev(const double a, const double b, const gsl_rng *r2) { double x; x = gsl_rng_uniform(r2); return(a + (b * log(x / (1.0 - x)))); } double logistic_pdf(const double x, const double a, const double b) { double u, p; u = exp((x - a) / b); p = u / (b * (1.0 + u)*(1.0 + u)); return(p); } double logistic_lnpdf(const double x, const double a, const double b) { return(log(logistic_pdf(x, a, b))); } double logistic_cdf(const double x, const double a, const double b) { return(1.0 - 1.0 / (1.0 + exp((a - x) / b))); } double logistic_sdf(const double x, const double a, const double b) { return(1.0 / (1.0 + exp((a - x) / b))); } double logistic_int(const double x, const double y, const double a, const double b) { return(logistic_cdf(x, a, b) - logistic_cdf(y, a, b)); } double logistic_logL(const double a, const double b) { return(-log(b) - 2.0); } /* Maximum likelihood fit of data to a logistic distribution */ double logistic_fit(const double *x, const int n, double *ra, double *rb, double *logL) { double a, b, diff; double guesses[2]; int i; /* guess at parameters by method of moments */ a = 0.0; for (i = 0; i < n; ++i) a += x[i]; a /= (double) n; b = 0.0; for (i = 0; i < n; ++i) { diff = x[i] - a; b += diff * diff; } b = sqrt(3.0 * b / ((double) n * MY_PI * MY_PI)); guesses[0] = a; guesses[1] = b; //printf(" Logistic [a,b]: %e %e\n", a, b); mnewt_logisticML(100, x, n, guesses, 1e-9, 1e-9); *ra = guesses[0]; *rb = guesses[1]; /* printf(" Logistic logL: %f\n", logistic_logL(*ra, *rb)); */ return(chi_sqr_adapt(x, n, 0, logL, *ra, *rb, logistic_pdf, logistic_lnpdf, logistic_int)); } /* Maximum likelihood fit for the Logistic. Based on my own calculations of the derivatives. We must solve the simultaneous equations: F_0 = \Sum{tanh((a-x)/(2b))} = 0 F_1 = \Sum{(a-x) * tanh((a-x)/(2b))} - Nb = 0 when these are zero the ML solution is found. I use 2-Dimensional Newton-Raphson to find the ML a and b (see NR 2nd ed. pp. 379-382) 2D Newton root finding requires the Jacobi matrix, which is the matrix of derivatives of a vector of functions: J_ij = dF_i/dx_j where x_j is the jth variable (here there are two, a and b). The first derivatives of the above two top equations are: J[0][0] = dF_0/da = (1/b) * \Sum[ 1/(1 + cosh{(a-x)/b}) ] J[0][1] = dF_0/db = (1/b^2) * \Sum [ (x-a) / (1 + cosh{(x-a)/b})) ] 1 (a-x) + b*sinh{(x-a)/b} J[1][0] = dF_1/da = - * \Sum ----------------------- b (1 + cosh((x-a)/b)) -1 (a-x)^2 J[1][1] = dF_1/db = --- * \Sum ------------------- - N b^2 (1 + cosh((x-a)/b)) */ void evallogisticML(const double *x, const int n, double *params, double *fvec, double **fjac) { int i; double a, b, amxb, /* exp_xmab,*/ cosh_amxb, nd, xi, diff; a = params[0]; b = params[1]; nd = (double) n; fvec[0] = fvec[1] = fjac[0][0] = fjac[1][0] = fjac[0][1] = fjac[1][1] = 0.0; for (i = 0; i < n; ++i) { xi = x[i]; /* xmab = (x[i] - a) / b; */ diff = a - xi; amxb = diff / b; cosh_amxb = cosh(amxb); fvec[0] += tanh(amxb/2.0); /* good */ fvec[1] += diff * tanh(amxb/2.0); /* good */ fjac[0][0] += (1.0 / (1.0 + cosh(amxb))); /* good */ fjac[0][1] += (diff / (1.0 + cosh_amxb)); /* good */ fjac[1][0] += (diff + b * sinh(amxb)) / (1.0 + cosh_amxb); /* good */ fjac[1][1] += diff * diff / (1.0 + cosh_amxb); /* good */ } fvec[0] = fvec[0]; /* good */ fvec[1] -= (b * nd); /* good */ fjac[0][0] /= b; /* good */ fjac[0][1] /= b*b; /* good */ fjac[1][0] /= b; /* good */ fjac[1][1] = -fjac[1][1]/(b*b) - nd; /* good */ } void mnewt_logisticML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf) { int k, i, indx[2]; double errx, errf, d, fvec[2], p[2]; double **fjac = NULL; /* fjac is the jacobian of the function vector, i.e. the matrix of partial deriviatives */ fjac = MatAlloc(2, 2); for (k = 0; k < ntrials; ++k) { evallogisticML(x, n, params, fvec, fjac); errf = 0.0; for (i = 0; i < 2; ++i) errf += fabs(fvec[i]); if (errf < tolf) break; for (i = 0; i < 2; ++i) p[i] = -fvec[i]; ludcmp(fjac, 2, indx, &d); lubksb(fjac, 2, indx, p); errx = 0.0; for (i = 0; i < 2; ++i) { errx += fabs(p[i]); params[i] += p[i]; } //printf("\n Logistic: iter[%4d] a=%12.6e b=%12.6e", k, params[0], params[1]); //fflush(NULL); if (errx < tolx) break; } MatDestroy(&fjac); } double sech(const double d) { return(1.0 / cosh(d)); } theseus_src/libdistfit/logistic_dist.h000644 000765 000765 00000003467 12153671503 021700 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef LOGISTIC_SEEN #define LOGISTIC_SEEN #include #include double logistic_dev(const double a, const double b, const gsl_rng *r2); double logistic_pdf(const double x, const double a, const double b); double logistic_lnpdf(const double x, const double a, const double b); double logistic_cdf(const double x, const double a, const double b); double logistic_sdf(const double x, const double a, const double b); double logistic_int(const double x, const double y, const double a, const double b); double logistic_logL(const double a, const double b); double logistic_fit(const double *x, const int n, double *ra, double *rb, double *logL); void evallogisticML(const double *x, const int n, double *params, double *fvec, double **fjac); void mnewt_logisticML(const int ntrials, const double *x, const int n, double *params, const double tolx, const double tolf); double sech(const double d); #endif theseus_src/libdistfit/lognormal_dist.c000644 000765 000765 00000010152 12153671503 022035 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "lognormal_dist.h" double lognormal_dev(const double zeta, const double sigma, const gsl_rng *r2) { double u, v, rr2, normal, z; do { /* choose x,y in uniform square (-1,-1) to (+1,+1) */ u = -1.0 + 2.0 * gsl_rng_uniform(r2); v = -1.0 + 2.0 * gsl_rng_uniform(r2); /* see if it is in the unit circle */ rr2 = u*u + v*v; } while (rr2 > 1.0 || rr2 == 0.0); normal = u * sqrt(-2.0 * log(rr2) / rr2); z = exp(sigma * normal + zeta); return (z); } double lognormal_pdf(const double x, const double zeta, const double sigma) { double u; if (x <= 0.0) { return (0.0); } else { u = (log(x) - zeta) / sigma; return (exp(-0.5*u*u) / (x * fabs(sigma) * sqrt(2.0 * MY_PI))); } } double lognormal_lnpdf(const double x, const double zeta, const double sigma) { double u, p; u = (log(x) - zeta) / sigma; p = -log(x * fabs(sigma)) - (log(2.0 * MY_PI) / 2.0) - (mysquare(u) / 2.0); return (p); } double lognormal_cdf(const double x, const double zeta, const double sigma) { if (x <= 0.0) return (0.0); else return (0.5 * (1.0 + erf((log(x) - zeta) / (sigma * sqrt(2.0))))); } double lognormal_sdf(const double x, const double zeta, const double sigma) { if (x <= 0.0) return (1.0); else return (1.0 - lognormal_cdf(x, zeta, sigma)); } double lognormal_int(const double x, const double y, const double zeta, const double sigma) { if (x <= 0.0) return (lognormal_cdf(y, zeta, sigma)); else return (lognormal_cdf(y, zeta, sigma) - lognormal_cdf(x, zeta, sigma)); } /* correct */ double lognormal_logL(const double zeta, const double sigma) { return (-(zeta + 0.5 * log(2.0 * MY_PI * MY_E * mysquare(sigma)))); } /* fit a lognormal distribution by maximum likelihood */ double lognormal_fit(const double *data, const int num, double *zeta, double *sigma, double *prob) { double ave, avesqr, var, /* m, */ x, theta; int i; ave = avesqr = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) continue; else if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: lognormal data must be > 0.0 "); return(-1.0); } else { x = log(data[i]); ave += x; avesqr += (x*x); } } ave /= (double) num; avesqr /= (double) num; /* m = exp(ave); */ /* this is the scale parameter */ var = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) var += mysquare(ave); else var += mysquare(log(data[i]) - ave); } var /= (double) num - 1; *zeta = ave; *sigma = sqrt(var); theta = 0.5*(sqrt(1.0 + 4.0*avesqr) - 1.0); /* printf(" LogNormal theta: %f %e\n", theta, theta*theta + theta - avesqr); */ /* printf("\n LogNormal logL: %f", lognormal_logL(*zeta, *sigma)); */ return(chi_sqr_adapt(data, num, 0, prob, *zeta, *sigma, lognormal_pdf, lognormal_lnpdf, lognormal_int)); } theseus_src/libdistfit/._lognormal_dist.h000644 000765 000765 00000000253 12153671503 022260 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/lognormal_dist.h000644 000765 000765 00000003303 12153671503 022042 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef LOGNORMAL_SEEN #define LOGNORMAL_SEEN #include #include #if defined(__linux__) || defined(__GLIBC__) extern double erf(double x); #endif double lognormal_dev(const double zeta, const double sigma, const gsl_rng *r2); double lognormal_pdf(const double x, const double zeta, const double sigma); double lognormal_lnpdf(const double x, const double zeta, const double sigma); double lognormal_cdf(const double x, const double zeta, const double sigma); double lognormal_sdf(const double x, const double zeta, const double sigma); double lognormal_int(const double x, const double y, const double zeta, const double sigma); double lognormal_logL(const double zeta, const double sigma); double lognormal_fit(const double *data, const int num, double *zeta, double *sigma, double *prob); #endif theseus_src/libdistfit/Makefile000644 000765 000765 00000006243 12153671503 020322 0ustar00theobaltheobal000000 000000 include ../make.inc OBJECTS = statistics.o \ beta_dist.o betaprime_dist.o betasym_dist.o binomial_dist.o cauchy_dist.o chi_dist.o chisqr_dist.o chisqrgen_dist.o EVD_dist.o \ exp_dist.o gamma_dist.o invchisqr_dist.o invgamma_dist.o \ invgauss_dist.o laplace_dist.o logistic_dist.o lognormal_dist.o maxwell_dist.o \ negbinom_dist.o normal_dist.o pareto_dist.o rayleigh_dist.o recinvgauss_dist.o rice_dist.o \ uniform_dist.o vonmises_dist.o weibull_dist.o libdistfit.a: $(OBJECTS) $(ARCH) $(ARCHFLAGS) libdistfit.a $(OBJECTS) $(RANLIB) libdistfit.a bimultinom.o: bimultinom.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c bimultinom.c statistics.o: statistics.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c statistics.c beta_dist.o: beta_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c beta_dist.c betaprime_dist.o: betaprime_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c betaprime_dist.c betasym_dist.o: betasym_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c betasym_dist.c binomial_dist.o: binomial_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c binomial_dist.c cauchy_dist.o: cauchy_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c cauchy_dist.c chi_dist.o: chi_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c chi_dist.c chisqr_dist.o: chisqr_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c chisqr_dist.c chisqrgen_dist.o: chisqrgen_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c chisqrgen_dist.c EVD_dist.o: EVD_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c EVD_dist.c exp_dist.o: exp_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c exp_dist.c gamma_dist.o: gamma_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c gamma_dist.c invchisqr_dist.o: invchisqr_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c invchisqr_dist.c invgamma_dist.o: invgamma_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c invgamma_dist.c invgauss_dist.o: invgauss_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c invgauss_dist.c laplace_dist.o: laplace_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c laplace_dist.c logistic_dist.o: logistic_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c logistic_dist.c lognormal_dist.o: lognormal_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c lognormal_dist.c maxwell_dist.o: maxwell_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c maxwell_dist.c negbinom_dist.o: negbinom_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c negbinom_dist.c normal_dist.o: normal_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c normal_dist.c pareto_dist.o: pareto_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c pareto_dist.c rayleigh_dist.o: rayleigh_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c rayleigh_dist.c recinvgauss_dist.o: recinvgauss_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c recinvgauss_dist.c rice_dist.o: rice_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c rice_dist.c uniform_dist.o: uniform_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c uniform_dist.c vonmises_dist.o: vonmises_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c vonmises_dist.c weibull_dist.o: weibull_dist.c $(CC) $(OPT) $(CFLAGS) $(INCDIR) -c weibull_dist.c install: cp libdistfit.a /Users/theobal/lib $(RANLIB) /Users/theobal/lib/libdistfit.a clean: rm -f $(OBJECTS) theseus_src/libdistfit/maxwell_dist.c000644 000765 000765 00000006376 12153671503 021531 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "chi_dist.h" #include "maxwell_dist.h" /* A Maxwell dist with alpha=1 is the same as the chi distribution with n=3 */ /* E[x] = 2.0*sqrt(2.0/MY_PI)/alpha */ double maxwell_dev(const double alpha, const double nullv, const gsl_rng *r2) { return (chi_dev(3.0, nullv, r2) / sqrt(alpha)); } double maxwell_pdf(const double x, const double alpha, const double nullv) { if (x <= 0.0) return (0.0); else return (sqrt(2.0/MY_PI)*pow(alpha,1.5)*x*x*exp(-0.5*alpha*x*x)); } double maxwell_lnpdf(const double x, const double alpha, const double nullv) { return (0.5*log(2.0/MY_PI) + 1.5*log(alpha) + 2.0*log(x) - 0.5*alpha*x*x); } double maxwell_cdf(const double x, const double alpha, const double nullv) { if (x <= 0.0) return (0.0); else return(erf(x*sqrt(0.5*alpha)) - x*exp(-0.5*alpha*x*x)*sqrt(2.0 * alpha/MY_PI)); } double maxwell_sdf(const double x, const double alpha, const double nullv) { if (x <= 0.0) return (1.0); else return (1.0 - maxwell_cdf(x, alpha, nullv)); } double maxwell_int(const double x, const double y, const double alpha, const double nullv) { if (x <= 0.0) return (maxwell_cdf(y, alpha, nullv)); else return (maxwell_cdf(y, alpha, nullv) - maxwell_cdf(x, alpha, nullv)); } /* Given in Verdugo Lazo and Rathie 1978 IEEE Trans Info Theory IT-24:1:120-122, but wrong. Maybe. */ double maxwell_logL(const double alpha, const double nullv) { return (-0.5 * log(2.0 * MY_PI / alpha) - MY_EULER + 0.5); } /* fit a maxwell distribution by maximum likelihood */ double maxwell_fit(const double *data, const int num, double *alpha, double *nullv, double *prob) { double avesqr; int i; avesqr = 0.0; for (i = 0; i < num; ++i) { if (data[i] == 0.0) continue; else if (data[i] < 0.0) { fprintf(stderr, "\n ERROR345: maxwell data must be > 0.0 "); return(-1.0); } else avesqr += (data[i]*data[i]); } *alpha = 3.0 * num / avesqr; /* printf(" Maxwell logL: %f\n", maxwell_logL(*alpha, *nullv)); */ return(chi_sqr_adapt(data, num, 0, prob, *alpha, *nullv, maxwell_pdf, maxwell_lnpdf, maxwell_int)); } theseus_src/libdistfit/maxwell_dist.h000644 000765 000765 00000003141 12153671503 021521 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef MAXWELL_SEEN #define MAXWELL_SEEN #include #include double maxwell_dev(const double alpha, const double nullv, const gsl_rng *r2); double maxwell_pdf(const double x, const double alpha, const double nullv); double maxwell_lnpdf(const double x, const double alpha, const double nullv); double maxwell_cdf(const double x, const double alpha, const double nullv); double maxwell_sdf(const double x, const double alpha, const double nullv); double maxwell_int(const double x, const double y, const double alpha, const double nullv); double maxwell_logL(const double alpha, const double nullv); double maxwell_fit(const double *data, const int num, double *alpha, double *nullv, double *prob); #endif theseus_src/libdistfit/negbinom_dist.c000644 000765 000765 00000014471 12153671503 021651 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "negbinom_dist.h" /* The negative binomial distribution has the form p(x) dx = (Gamma(a+x)/(Gamma(a) Gamma(x+1))) p^(a) (1-p)^(x) dx */ double negbinom_dev(const double a, const double p, const gsl_rng *r2) { int nless, nmore; nless = nmore = 0; do { if(gsl_rng_uniform(r2) <= p) ++nless; else ++nmore; } while(nless < a); return((double) nmore); } double negbinom_pdf(const double x, const double a, const double p) { double gax, ga, gx; if (p < 0.0 || p > 1.0) { return(0.0); } else { gax = lgamma(a+x); ga = lgamma(a); gx = lgamma(x+1); return(exp(gax - ga - gx) * pow (p, a) * pow(1.0-p, x)); } } double negbinom_lnpdf(const double x, const double a, const double p) { double gax, ga, gx; if (p < 0.0 || p > 1.0) { return(-1.0); } else { gax = lgamma(a+x); ga = lgamma(a); gx = lgamma(x+1); return(gax - ga - gx + a*log(p) + x*log(1.0-p)); } } double negbinom_cdf(const double x, const double a, const double p) { return(InBeta(a, x+1, p)); } double negbinom_sdf(const double x, const double a, const double p) { return(1.0 - negbinom_cdf(x, a, p)); } double negbinom_int(const double x, const double y, const double a, const double p) { return(InBeta(a, y+1, p) - InBeta(a, x+1, p)); } double negbinom_logL(const double a, const double p) { return(0.0); /* DLT debug */ } static void psigamma_sums(const int x, const double a, double *psigd, double *psigdf) { int j; double tmp; if (x == 0.0) { *psigd = 1.0; *psigdf = 1.0; return; } else { *psigd = *psigdf = 0.0; for (j = 1; j <= x; ++j) { tmp = 1.0 / (a+x-j); *psigd += tmp; *psigdf -= tmp*tmp; } } /* *psigd = *psigdf = 0.0; */ /* for (j = 0; j <= x-1; ++j) */ /* { */ /* tmp = 1.0 / (a+j); */ /* *psigd += tmp; */ /* *psigdf -= tmp*tmp; */ /* } */ } /* Maximum likelihood fit. */ /* Adapted from: Walter W. Piegorsch (1990) "Maximum likelihood estimation for the negative binomial dispersion parameter." Biometrics 46:863-867. which uses a mathematical trick to avoid calls to Digamma() or Polygamma(). */ static void evalnegbinomML(const double *x, const int num, const double a, const double p, const double ave, double *fx, double *dfx) { /* int i; */ /* double sum; */ /* */ /* sum = 0.0; */ /* for (i = 0; i < num; ++i) */ /* sum += gsl_sf_psi(a+x[i]); */ /* */ /* *fx = sum - num*gsl_sf_psi(a) + num*log(p); */ /* printf("\n% 10.6e % 10.6e ", sum - num*gsl_sf_psi(a), num*log(p)); */ /* sum = 0.0; */ /* for (i = 0; i < num; ++i) */ /* sum += gsl_sf_psi(a+x[i]); */ /* */ /* *dfx = sum - num*gsl_sf_psi(a) + num*((1.0/a) - (1/(a+ave))); */ int i; double psigd, psigdf, psigd_sum, psigdf_sum; psigd_sum = psigdf_sum = 0.0; for (i = 0; i < num; ++i) { psigamma_sums((int) x[i], a, &psigd, &psigdf); psigd_sum += psigd; psigdf_sum += psigdf; } *fx = psigd_sum + num*log(p); *dfx = psigdf_sum + num*((1.0/a) - (1/(a+ave))); } /* Maximum likelihood fit of data to a negbinom distribution */ double negbinom_fit(const double *x, const int num, double *a, double *p, double *logL) { int i; double ave, var, amme, pmme, chi2; double fx = 0.0, dfx = 1.0, fxdfx = 0.0; double *data = malloc(num * sizeof(double)); int maxit = 100; double tol = 1e-8; for (i = 0; i < num; ++i) data[i] = RoundInt(x[i]); /* Method of moments initial guess at shape parameters. See _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 141. Mean and variance rearranged. */ ave = average(data, num); var = Variance(data, num, ave); /* MMEs */ *p = pmme = ave / var; if (*p <= 0.0) *p = 0.1; else if (*p >= 1.0) *p = 0.9; *a = amme = ave * ave / (var - ave); /* printf("\n% 10.6e % 10.6e % 10.6e", *a, *p, (*a / (*a + ave))); */ /* make sure they aren't non-positive */ if (*a <= 0.0) *a = DBL_EPSILON; if (*p <= 0.0) *p = DBL_EPSILON; for (i = 0; i < maxit; ++i) { /* printf("\n% 10.6e % 10.6e % 10.6e % 10.6e % 10.6e", */ /* *a, *p, fx, dfx, fx/dfx); */ /* fflush(NULL); */ evalnegbinomML(data, num, *a, *p, ave, &fx, &dfx); fxdfx = fx/dfx; if (fabs(fx) < tol && fabs(fxdfx) < tol) break; /* success */ *a -= fxdfx; /* Newton-Raphson correction */ if (*a <= 0.0) *a = 0.1; /* ML estimate of p */ *p = (*a / (*a + ave)); /* *a = RoundInt(*a); */ } if (i == maxit) { *a = amme; *p = pmme; } *a = RoundInt(*a); *p = (*a / (*a + ave)); /* printf("\n\nnegbinom logL %e\n", negbinom_logL(*a, *p)); */ chi2 = chi_sqr_adapt(data, num, 0, logL, *a, *p, negbinom_pdf, negbinom_lnpdf, negbinom_int); free(data); return(chi2); } theseus_src/libdistfit/negbinom_dist.h000644 000765 000765 00000003062 12153671503 021650 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef NEGBINOM_DIST_SEEN #define NEGBINOM_DIST_SEEN #include #include double negbinom_dev(const double a, const double p, const gsl_rng *r2); double negbinom_pdf(const double x, const double a, const double p); double negbinom_lnpdf(const double x, const double a, const double p); double negbinom_cdf(const double x, const double a, const double p); double negbinom_sdf(const double x, const double a, const double p); double negbinom_int(const double x, const double y, const double a, const double p); double negbinom_logL(const double a, const double p); double negbinom_fit(const double *x, const int num, double *a, double *p, double *prob); #endif theseus_src/libdistfit/normal_dist.c000644 000765 000765 00000011470 12153671503 021337 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "normal_dist.h" /* The normal distribution has the form */ double normal_dev(const double mean, const double var, const gsl_rng *r2) { return (gsl_ran_gaussian(r2, sqrt(var)) + mean); } /* double */ /* normal_dev(const double mean, const double var, const gsl_rng *r2) */ /* { */ /* double fac, r, v1, v2; */ /* */ /* do */ /* { */ /* v1 = 2.0 * gsl_rng_uniform(r2) - 1.0; */ /* v2 = 2.0 * gsl_rng_uniform(r2) - 1.0; */ /* r = v1*v1 + v2*v2; */ /* } */ /* while (r >= 1.0); */ /* */ /* fac = sqrt(-2.0 * log(r) / r); */ /* */ /* return (v2 * fac * sqrt(var) + mean); */ /* } */ double normal_pdf(const double x, const double mean, const double var) { double p, term; if (var == 0.0) { if (x == mean) return(1.0); else return(0.0); } term = x - mean; p = (1.0 / sqrt(2.0 * MY_PI * var)) * exp(-term * term / (2.0 * var)); return (p); } double normal_lnpdf(const double x, const double mean, const double var) { double p; p = (-0.5 * log(2.0 * MY_PI * var)) - (mysquare(x - mean) / (2.0 * var)); return (p); } double normal_cdf(const double x, const double mean, const double var) { double p; p = 0.5 * (1.0 + erf((x - mean) / (sqrt(2.0 * var)))); return (p); } double normal_sdf(const double x, const double mean, const double var) { double p; p = 0.5 * erfc((x - mean) / (sqrt(2.0 * var))); return (p); } double normal_int(const double x, const double y, const double mean, const double var) { double p, xn, yn; xn = (x - mean) / (sqrt(2.0 * var)); yn = (y - mean) / (sqrt(2.0 * var)); if ((x + y) < 2.0 * mean) p = 0.5 * (erf(yn) - erf(xn)); else p = 0.5 * (erfc(xn) - erfc(yn)); return (p); } double normal_logL(const double mean, const double var) { return(-log(sqrt(var * 2.0 * MY_PI * MY_E))); } /* maximum likelihood fit of data to a normal distribution */ /* screw bias, it's overblown */ double normal_fit(const double *x, const int n, double *mean, double *var, double *logL) { double nd = (double) n; double ave, variance, verror; int i; ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; variance = verror = 0.0; for (i = 0; i < n; ++i) { variance += mysquare(x[i] - ave); verror += (x[i] - ave); } verror = mysquare(verror) / nd; variance = (variance - verror) / nd; /* more accurate corrected two-pass algorithm */ /* with no rounding error, verror = 0 */ *mean = ave; *var = variance; /* printf("\n\nnormal logL %e\n", normal_logL(*mean, *var)); */ return(chi_sqr_adapt(x, n, 0, logL, *mean, *var, normal_pdf, normal_lnpdf, normal_int)); } double normal_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL) { double ave, variance, tmp, wtsum; int i; ave = wtsum = 0.0; for (i = 0; i < n; ++i) { ave += wts[i] * x[i]; wtsum += wts[i]; } ave /= wtsum; variance = 0.0; for (i = 0; i < n; ++i) { tmp = (x[i] - ave); variance += wts[i] * tmp * tmp; } variance /= wtsum; *mean = ave; *var = variance; return(1.0); } void normal_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var) { int j; double imean, ivar, ilogL; normal_fit(x, n, &imean, &ivar, &ilogL); for (j = 0; j < mixn; ++j) { mean[j] = imean - (2.0 * sqrt(ivar)) + (4.0 * sqrt(ivar) * (j + 1.0) / (1.0 + mixn)); var[j] = ivar / mixn; } } theseus_src/libdistfit/normal_dist.h000644 000765 000765 00000003475 12153671503 021352 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef NORMAL_DIST_SEEN #define NORMAL_DIST_SEEN #include #include double normal_dev(const double mu, const double var, const gsl_rng *r2); double normal_pdf(const double x, const double mean, const double var); double normal_lnpdf(const double x, const double mean, const double var); double normal_cdf(const double x, const double mean, const double var); double normal_sdf(const double x, const double mean, const double var); double normal_int(const double x, const double y, const double mean, const double var); double normal_logL(const double mean, const double var); double normal_fit(const double *x, const int n, double *mean, double *var, double *prob); double normal_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL); void normal_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var); #endif theseus_src/libdistfit/pareto_dist.c000644 000765 000765 00000006000 12153671503 021332 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "pareto_dist.h" double pareto_dev(const double a, const double c, const gsl_rng *r2) { double logdum; logdum = log(a) - (1.0 / c) * log(1.0 - gsl_rng_uniform(r2)); return (exp(logdum)); } double pareto_pdf(const double x, const double a, const double c) { if (x < c) return (0.0); else return(exp(log(c) + c * log(a) - (c+1) * log(x))); } double pareto_lnpdf(const double x, const double a, const double c) { if (x == 0.0) return(log(c) + c * log(a)); else return(log(c) + c * log(a) - (c+1) * log(x)); } double pareto_cdf(const double x, const double a, const double c) { if (x < a) return(0.0); else return(1.0 - pareto_sdf(x, a, c)); } double pareto_sdf(const double x, const double a, const double c) { if (x <= a) return(1.0); else if (a == 0.0) return(0.0); else if (c == 0.0) return(1.0); else return(exp(c * log(a / x))); } double pareto_int(const double x, const double y, const double a, const double c) { return (pareto_sdf(x, a, c) - pareto_sdf(y, a, c)); } double pareto_logL(const double a, const double c) { return (-log(a / c) - 1.0 - 1.0 / c); } /* Maximum likelihood fit to a pareto distribution Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 154. */ double pareto_fit(const double *data, const int num, double *a, double *c, double *prob) { double invc, min = DBL_MAX; int i; for (i = 0; i < num; ++i) if(data[i] < min) min = data[i]; if (min <= 0.0) { fprintf(stderr, "\n ERROR345: min data = %e; Pareto distributed data must be > 0.0 ", min); return(-1.0); } *a = min; invc = 0.0; for (i = 0; i < num; ++i) invc += log(data[i] / min); invc /= (double) num; *c = 1.0 / invc; return(chi_sqr_adapt(data, num, 0, prob, *a, *c, pareto_pdf, pareto_lnpdf, pareto_int)); } theseus_src/libdistfit/pareto_dist.h000644 000765 000765 00000003041 12153671503 021341 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef PARETO_DIST_SEEN #define PARETO_DIST_SEEN #include #include double pareto_dev(const double a, const double c, const gsl_rng *r2); double pareto_pdf(const double x, const double a, const double c); double pareto_lnpdf(const double x, const double a, const double c); double pareto_cdf(const double x, const double a, const double c); double pareto_sdf(const double x, const double a, const double c); double pareto_int(const double x, const double y, const double a, const double c); double pareto_logL(const double a, const double c); double pareto_fit(const double *data, const int num, double *a, double *c, double *prob); #endif theseus_src/libdistfit/._rayleigh_dist.c000644 000765 000765 00000000247 12153671503 022070 0ustar00theobaltheobal000000 000000 Mac OS X  2uTEXTATTR  com.apple.TextEncodingmacintosh;0theseus_src/libdistfit/rayleigh_dist.c000644 000765 000765 00000006152 12153671503 021654 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "rayleigh_dist.h" #include #include /* The Rayleigh distribution has the form, p(x) dx = (x/a^2) exp(-(x^2/(2 a^2)) dx a > 0 scale parameter b > 0 shape parameter 0 <= x < +inf http://en.wikipedia.org/wiki/Rayleigh_distribution */ double rayleigh_dev(const double a, const double nullval, const gsl_rng *r2) { return (gsl_ran_rayleigh (r2, a)); } double rayleigh_pdf(const double x, const double a, const double nullval) { double p, tmp; if (x <= 0.0) { return(0.0); } else { tmp = x / a; p = (tmp/a) * exp(-0.5 * tmp * tmp); return(p); } } double rayleigh_lnpdf(const double x, const double a, const double nullval) { double p, tmp; tmp = x / a; p = log(tmp/a) - 0.5 * tmp * tmp; return(p); } double rayleigh_cdf(const double x, const double a, const double nullval) { return(1.0 - rayleigh_sdf(x, a, nullval)); } double rayleigh_sdf(const double x, const double a, const double nullval) { if (x == 0.0) return(1.0); else return(exp(-0.5 * x * x / (a * a))); } double rayleigh_int(const double x, const double y, const double a, const double nullval) { return(rayleigh_sdf(x, a, nullval) - rayleigh_sdf(y, a, nullval)); } /* From Cover and Thomas (1991) _Elements of Information Theory_ */ double rayleigh_logL(const double a, const double nullval) { return(0.5 * MY_EULER + log(a / sqrt(2.0)) + 1.0); } /* Maximum likelihood fit of data to a Weibull distribution Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 193, 196. and on my own derivation of the Jacobian matrix (ugh!). */ double rayleigh_fit(const double *x, const int nx, double *eta, double *nullp, double *prob) { double nd = (double) nx; double sum; int i; sum = 0.0; for (i = 0; i < nx; ++i) sum += x[i] * x[i]; sum = sqrt(0.5 * sum / nd); *eta = sum; return(chi_sqr_adapt(x, nx, 0, prob, sum, 0.0, rayleigh_pdf, rayleigh_lnpdf, rayleigh_int)); } theseus_src/libdistfit/._rayleigh_dist.h000644 000765 000765 00000000253 12153671503 022072 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/rayleigh_dist.h000644 000765 000765 00000003065 12153671503 021661 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef RAYLEIGH_DIST_SEEN #define RAYLEIGH_DIST_SEEN #include #include double rayleigh_dev(const double a, const double b, const gsl_rng *r2); double rayleigh_pdf(const double x, const double a, const double b); double rayleigh_lnpdf(const double x, const double a, const double b); double rayleigh_cdf(const double x, const double a, const double b); double rayleigh_sdf(const double x, const double a, const double b); double rayleigh_int(const double x, const double y, const double a, const double b); double rayleigh_logL(const double a, const double b); double rayleigh_fit(const double *x, const int n, double *eta, double *beta, double *prob); #endif theseus_src/libdistfit/recinvgauss_dist.c000644 000765 000765 00000006725 12153671503 022407 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "invgauss_dist.h" #include "recinvgauss_dist.h" /* The Reciprocal Inverse Gaussian distribution of is defined by: p(x) dx = sqrt(lambda/(2 PI x)) e^{-(lambda x/2) + (lambda/mu) - (lambda/(2 x mu^2))} dx 0 < x < +inf lambda > 0 mu > 0 */ /* returns a random variate from the Reciprocal Inverse Gaussian */ double recinvgauss_dev(const double mu, const double lambda, const gsl_rng *r2) { return(1.0 / invgauss_dev(mu, lambda, r2)); } double recinvgauss_pdf(const double x, const double mu, const double lambda) { double prob; if (x == 0.0) return(0.0); prob = sqrt(0.5 * lambda / (MY_PI * x)) * exp((lambda / mu) - (0.5 * lambda * x) - (0.5 * lambda / (mu * mu * x))); return(prob); } double recinvgauss_lnpdf(const double x, const double mu, const double lambda) { double prob = (lambda / mu) - (0.5 * lambda * x) - (0.5 * lambda / (mu * mu * x)) + 0.5 * (log(0.5 * lambda / (MY_PI * x))); return(prob); } double recinvgauss_cdf(const double x, const double mu, const double lambda) { return(0.0); } double recinvgauss_sdf(const double x, const double mu, const double lambda) { return(1.0 - recinvgauss_cdf(x, mu, lambda)); } double recinvgauss_int(const double x, const double y, const double mu, const double lambda) { return(integrate_romberg(recinvgauss_pdf, mu, lambda, x, y)); } /* Maximum likelihood fit to the reciprocal inverse gaussian distribution. My own derivation: mu = \Sum(1/x_i) / N lambda = N / ( \Sum{x_i + 1/(x_i mu^2)} - (2 N / mu)) */ double recinvgauss_fit(const double *data, const int num, double *mu, double *lambda, double *logL) { double sum_mu, sum_lambda; const double numd = (const double) num; int i, nbins = 0; sum_mu = 0.0; for (i = 0; i < num; ++i) { if (data[i] <= 0.0) { fprintf(stderr, "\n ERROR234: reciprocal inverse gaussian distributed data must be > 0 "); return(-1.0); } else { sum_mu += 1.0 / data[i]; } } *mu = sum_mu / numd; sum_lambda = 0.0; for (i = 0; i < num; ++i) { sum_lambda += (data[i] + 1.0 / (*mu * *mu * data[i])); } *lambda = numd / (sum_lambda - 2.0 * numd / *mu); return(chi_sqr_adapt(data, num, nbins, logL, *mu, *lambda, recinvgauss_pdf, recinvgauss_lnpdf, recinvgauss_int)); } theseus_src/libdistfit/recinvgauss_dist.h000644 000765 000765 00000003102 12153671503 022376 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef RECINVGAUSS_SEEN #define RECINVGAUSS_SEEN #include #include double recinvgauss_pdf(const double x, const double mean, const double lambda); double recinvgauss_lnpdf(const double x, const double mean, const double lambda); double recinvgauss_cdf(const double x, const double mean, const double lambda); double recinvgauss_sdf(const double x, const double mean, const double lambda); double recinvgauss_int(const double x, const double y, const double mean, const double lambda); double recinvgauss_dev(const double mu, const double lam, const gsl_rng *r2); double recinvgauss_fit(const double *data, const int num, double *mean, double *lambda, double *logL); #endif theseus_src/libdistfit/rice_dist.c000644 000765 000765 00000011412 12153671503 020765 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "rice_dist.h" /* The rice distribution has the form */ double rice_dev(const double mean, const double var, const gsl_rng *r2) { double mean2 = M_SQRT1_2 * mean; double sigma = sqrt(var); double var1 = gsl_ran_gaussian(r2, sigma) + mean2; double var2 = gsl_ran_gaussian(r2, sigma) + mean2; return (sqrt(var1*var1 + var2*var2)); } /////////////////////////////////////// /////////////////////////////////////// // NB: THE REST OF THIS BELOW IS BUNK! // it is currently just filler (based on gaussian) /////////////////////////////////////// /////////////////////////////////////// double rice_pdf(const double x, const double mean, const double var) { double p, term; if (var == 0.0) { if (x == mean) return(1.0); else return(0.0); } term = x - mean; p = (1.0 / sqrt(2.0 * MY_PI * var)) * exp(-term * term / (2.0 * var)); return (p); } double rice_lnpdf(const double x, const double mean, const double var) { double p; p = (-0.5 * log(2.0 * MY_PI * var)) - (mysquare(x - mean) / (2.0 * var)); return (p); } double rice_cdf(const double x, const double mean, const double var) { double p; p = 0.5 * (1.0 + erf((x - mean) / (sqrt(2.0 * var)))); return (p); } double rice_sdf(const double x, const double mean, const double var) { double p; p = 0.5 * erfc((x - mean) / (sqrt(2.0 * var))); return (p); } double rice_int(const double x, const double y, const double mean, const double var) { double p, xn, yn; xn = (x - mean) / (sqrt(2.0 * var)); yn = (y - mean) / (sqrt(2.0 * var)); if ((x + y) < 2.0 * mean) p = 0.5 * (erf(yn) - erf(xn)); else p = 0.5 * (erfc(xn) - erfc(yn)); return (p); } double rice_logL(const double mean, const double var) { return(-log(sqrt(var * 2.0 * MY_PI * MY_E))); } /* maximum likelihood fit of data to a rice distribution */ /* screw bias, it's overblown */ double rice_fit(const double *x, const int n, double *mean, double *var, double *logL) { double nd = (double) n; double ave, variance, verror; int i; ave = 0.0; for (i = 0; i < n; ++i) ave += x[i]; ave /= nd; variance = verror = 0.0; for (i = 0; i < n; ++i) { variance += mysquare(x[i] - ave); verror += (x[i] - ave); } verror = mysquare(verror) / nd; variance = (variance - verror) / nd; /* more accurate corrected two-pass algorithm */ /* with no rounding error, verror = 0 */ *mean = ave; *var = variance; /* printf("\n\nrice logL %e\n", rice_logL(*mean, *var)); */ return(chi_sqr_adapt(x, n, 0, logL, *mean, *var, rice_pdf, rice_lnpdf, rice_int)); } double rice_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL) { double ave, variance, tmp, wtsum; int i; ave = wtsum = 0.0; for (i = 0; i < n; ++i) { ave += wts[i] * x[i]; wtsum += wts[i]; } ave /= wtsum; variance = 0.0; for (i = 0; i < n; ++i) { tmp = (x[i] - ave); variance += wts[i] * tmp * tmp; } variance /= wtsum; *mean = ave; *var = variance; return(1.0); } void rice_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var) { int j; double imean, ivar, ilogL; rice_fit(x, n, &imean, &ivar, &ilogL); for (j = 0; j < mixn; ++j) { mean[j] = imean - (2.0 * sqrt(ivar)) + (4.0 * sqrt(ivar) * (j + 1.0) / (1.0 + mixn)); var[j] = ivar / mixn; } } theseus_src/libdistfit/._rice_dist.h000644 000765 000765 00000000253 12153671503 021210 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/rice_dist.h000644 000765 000765 00000003446 12153671503 021002 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef RICE_DIST_SEEN #define RICE_DIST_SEEN #include #include double rice_dev(const double mu, const double var, const gsl_rng *r2); double rice_pdf(const double x, const double mean, const double var); double rice_lnpdf(const double x, const double mean, const double var); double rice_cdf(const double x, const double mean, const double var); double rice_sdf(const double x, const double mean, const double var); double rice_int(const double x, const double y, const double mean, const double var); double rice_logL(const double mean, const double var); double rice_fit(const double *x, const int n, double *mean, double *var, double *prob); double rice_fit_w(const double *x, const int n, const double *wts, double *mean, double *var, double *logL); void rice_init_mix_params(const double *x, const int n, const int mixn, double *mean, double *var); #endif theseus_src/libdistfit/statistics.c000644 000765 000765 00000073442 12153671503 021225 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include #include "DLTmath.h" #include "gamma_dist.h" #include "normal_dist.h" #include "invgauss_dist.h" #include "statistics.h" #define EPS1 0.001 #define EPS2 1.0e-8 double RoundInt(const double x) { double tmp; if (modf(x, &tmp) < 0.5) return(tmp); else return(tmp + 1.0); } double average(const double *data, const int dim) { double m = 0.0; int i = dim; while(i-- > 0) m += *data++; return(m / (double) dim); } double Variance(const double *data, const int dim, const double mean) { double v = 0.0, tmpv; int i = dim; while(i-- > 0) { tmpv = *data++ - mean; v += (tmpv * tmpv); } return(v / dim); } /* calculate the average standard error of a vector of variances see eqn 54 from http://mathworld.wolfram.com/NormalDistribution.html and http://mathworld.wolfram.com/SampleVarianceDistribution.html This calculation is parametric, and assumes a normal distribution. It is based on the fact that the variance of a variance is given by Var(var) = 2 * var^2 * (N-1) / N^2, where N is the sample size. Here N (sdim) is in the denom since this is the standard error of the mean, i.e. we are interested in the variance of the estimate, not the distribution.*/ double VarVariance(const double *data, const int ddim, const int sdim) { double v = 0.0, tmpv; int i = ddim; while(i-- > 0) { tmpv = *data++; v += (tmpv * tmpv); } return(2.0 * v * (sdim - 1) / (sdim * sdim * sdim * ddim)); /* return(2.0 * v / (ddim * sdim * sdim)); */ } int moments(const double *data, const int dim, /* data array and length */ double *ave, double *median, /* mean and median */ double *adev, double *mdev, /* ave dev from mean and median */ double *sdev, double *var, /* std deviation, variance */ double *skew, double *kurt, /* skewness and kurtosis */ double *hrange, double *lrange) /* range of data, high and low */ { int i; double verror, sum, temp; double *x; double ddim = (double) dim; if (dim <= 1) { fprintf(stderr, "\nERROR: #data points in \'moments\' is less than 2 \n"); return(0); } x = malloc((dim + 1) * sizeof(double)); memcpy(x, data, dim * sizeof(double)); x[dim] = DBL_MAX; /* required sentinel for quicksort */ /* quicksort(x, dim); */ qsort(x, dim, sizeof(double), dblcmp); if (dim % 2 == 0) *median = (x[dim / 2] + x[(dim - 1) / 2]) / 2.0; else *median = x[(dim - 1) / 2]; *hrange = x[dim - 1]; *lrange = x[0]; sum = 0.0; for (i = 0; i < dim; ++i) sum += x[i]; *ave = sum / ddim; (*adev) = (*mdev) = (*var) = (*skew) = (*kurt) = verror = 0.0; for (i = 0; i < dim; ++i) { sum = x[i] - (*ave); *adev += fabs(sum); *mdev += fabs(x[i] - (*median)); verror += sum; temp = sum * sum; *var += temp; temp *= sum; *skew += temp; temp *= sum; *kurt += temp; } free(x); *adev /= ddim; *mdev /= ddim; *var = (*var - (verror * verror / ddim)) / (ddim - 1.0); *sdev = sqrt(*var); if (*var) { *skew /= (ddim * (*var) * (*sdev)); *kurt = (*kurt) / (ddim * (*var) * (*var)) - 3.0; return(1); } else return(0); } /* chi_sqr_adapt() calculates the reduced chi^2 value for a fit of data to a distribution, and the log likelihood for the given parameters. You must specify the distribution's pdf, its ln(pdf), and a function for integrating the pdf between two values. For compatibility, all functions here take two parameters for the distribution, usu. a location and a shape parameter. If your dist has only one parameter, make a second dummy parameter and pass it a NULL value. The following function assumes that the distribution is approximately correct, and assigns equal numbers of data points to the bins (using the limits of that specific binned data for the integration). Chi^2 tests only work well when there are > 6 expected data points per bin. Thus, if the dist does not describe the data well, this might not be true, but in that case you should get a large chi^2 value anyway. double *data array of your data int num number of data points - must be >= 25 int nbins number of bins for chi^2 fit if you pass 0, the default is sqrt(num) double *logL pointer to log likelihood value double ave first distribution parameter, usu. location double lambda second dist param, usu. scale double *dist_pdf function pointer, calcualtes pdf for dist double *dist_lnpdf function pointer, calculates log of pdf for dist double *dist_int function pointer, integrates pdf between x and y the function integrate_romberg() can be used to integrate a pdf if the cdf or sdf are unknown */ double chi_sqr_adapt(const double *data, const int num, int nbins, double *logL, const double ave, const double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)) { int i, j, bincount; double chisq, temp, expect; double *bins, *array; /* *logL = dist_logL(dist_lnpdf, ave, lambda, data, num); */ /* if (1) return(0); */ temp = expect = chisq = 0; if (nbins == 0) { /* if (num < 25) */ /* { */ /* fprintf(stderr, "\n\n ERROR: not enough data points in chi_sqr_adapt \n"); */ /* exit(EXIT_FAILURE); */ /* } */ nbins = floor(sqrt((double) num)); } bins = calloc(nbins, sizeof(double)); array = calloc(num, sizeof(double)); for (j = 0; j < num; ++j) array[j] = data[j]; qsort(array, num, sizeof(double), dblcmp); chisq = 0.0; for (i = 0; i < nbins - 1; ++i) { expect = dist_int(array[i * nbins], array[(i+1) * nbins], ave, lambda); if (expect == 0.0) continue; expect *= (double) num; bincount = nbins; temp = bincount - expect; temp = mysquare(temp) / expect; chisq += temp; /* printf("\n%-7d range [%10.3f to %10.3f (%10.3f)] %-8.3f %-8.3f %-8.3f %-14.5f", */ /* i+1, array[i * nbins], array[(i+1) * nbins], array[(i+1) * nbins] - array[i * nbins], */ /* (double) bincount, expect, (double) num * dist_int(array[i * nbins], array[(i+1) * nbins], ave, lambda), temp); */ /* fflush(NULL); */ } expect = dist_int(array[i * nbins], array[num - 1], ave, lambda); if (expect != 0.0) { expect *= (double) num; bincount = num - (nbins * (nbins - 1)); temp = bincount - expect; temp = mysquare(temp) / expect; chisq += temp; /* printf("\n%-7d range [%10.3f to %10.3f] %-8.3f %-8.3f %-8.3f %-14.5f", */ /* i+1, array[i * nbins], array[num - 1], */ /* (double) bincount, expect, (double) num * dist_int(array[i * nbins], array[num - 1], ave, lambda), temp); */ fflush(NULL); } *logL = dist_logL(dist_lnpdf, ave, lambda, data, num); free(bins); free(array); /* printf("\n%f", chisq/nbins); */ return (chisq / (double) nbins); } double chi_sqr_adapt_mix(const double *data, const int num, int nbins, double *logL, const double *p1, const double *p2, const double *mixp, const int nmix, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)) { int i, j, bincount; double chisq, temp, expect; double *bins, *array; temp = expect = chisq = 0; if (nbins == 0) nbins = floor(sqrt((double) num)); bins = calloc(nbins, sizeof(double)); array = calloc(num, sizeof(double)); for (j = 0; j < num; ++j) array[j] = data[j]; qsort(array, num, sizeof(double), dblcmp); chisq = 0.0; for (i = 0; i < nbins - 1; ++i) { expect = 0.0; for (j = 0; j < nmix; ++j) expect += mixp[j] * dist_int(array[i * nbins], array[(i+1) * nbins], p1[j], p2[j]); if (expect == 0.0) continue; expect *= (double) num; bincount = nbins; temp = bincount - expect; temp = mysquare(temp) / expect; chisq += temp; /* printf("\n%-7d range [%10.3f to %10.3f (%10.3f)] %-8.3f %-8.3f %-8.3f %-14.5f", */ /* i+1, array[i * nbins], array[(i+1) * nbins], array[(i+1) * nbins] - array[i * nbins], */ /* (double) bincount, expect, (double) num * dist_int(array[i * nbins], array[(i+1) * nbins], ave, lambda), temp); */ /* fflush(NULL); */ } expect = 0.0; for (j = 0; j < nmix; ++j) expect += mixp[j] * dist_int(array[i * nbins], array[num - 1], p1[j], p2[j]); if (expect != 0.0) { expect *= (double) num; bincount = num - (nbins * (nbins - 1)); temp = bincount - expect; temp = mysquare(temp) / expect; chisq += temp; /* printf("\n%-7d range [%10.3f to %10.3f] %-8.3f %-8.3f %-8.3f %-14.5f", */ /* i+1, array[i * nbins], array[num - 1], */ /* (double) bincount, expect, (double) num * dist_int(array[i * nbins], array[num - 1], ave, lambda), temp); */ fflush(NULL); } /* *logL = dist_logL(dist_lnpdf, ave, lambda, data, num); */ free(bins); free(array); /* printf("\n%f", chisq/nbins); */ return (chisq / (double) nbins); } /* Calculates the log likelihood for a general distribution given (1) the data array, (2) a function that calculates the log of the pdf of your distribution, and (3) specified parameters. See chi_sqr_adapt() for more detail. */ double dist_logL(double (*dist_lnpdf)(const double x, const double param1, const double param2), double param1, double param2, const double *data, const int num) { int i, outliers; double logL, temp; logL = 0.0; outliers = 0; for (i = 0; i < num; ++i) { temp = dist_lnpdf(data[i], param1, param2); /* printf("\n%3d % e", i, temp); */ /* fflush(NULL); */ if (temp == DBL_MAX || temp == -DBL_MAX) { ++outliers; continue; } else { logL += temp; /* logL2 += temp * temp; */ } } /* SCREAMF(sqrt((logL2/(double) num) - mysquare(logL/(double)num))); */ if (outliers > 0) { /* for (i = 0; i < num; ++i) */ /* printf("%3d % e\n", i, data[i]); */ printf(" --vv logL calculated without %d outliers \n", outliers); fflush(NULL); } return(logL); } double chi_sqr_hist(double *data, double *freq, int num, double *logL, double ave, double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)) { int i; double chisq, temp, expect, norm; temp = expect = chisq = 0; norm = 0.0; for (i = 0; i < num; ++i) norm += freq[i]; SCREAMF(norm); chisq = 0.0; for (i = 0; i < num; ++i) { expect = dist_pdf(data[i], ave, lambda); expect = dist_int(data[i]-0.015811/2, data[i]+0.015811/2, ave, lambda); expect *= norm; if (expect == 0.0) continue; temp = freq[i] - expect; temp = mysquare(temp)/* / expect */; chisq += temp; printf("%-7d range [%11.3f] %-8.3f %-8.3f %-14.5f\n", i+1, data[i], freq[i], expect, temp); fflush(NULL); } *logL = dist_logL(dist_lnpdf, ave, lambda, data, num); return (chisq / (double) num); } double chi_sqr_one(double *data, int num, int nbins, double *prob, double ave, double lambda, double (*dist)(double x, double param1, double param2)) { int i, j; double chisq, temp, binrange, expect; /* double x; */ double *bins, *array; /* FILE *igfile = NULL; */ if (nbins == 0) { nbins = num / 10; if (nbins > 100) nbins = 100; if (nbins < 5) nbins = 5; } bins = (double *) calloc(nbins, sizeof(double)); array = (double *) calloc(num, sizeof(double)); for (j = 0; j < num; ++j) array[j] = data[j]; qsort(array, num, sizeof(double), dblcmp); /* for (i = 0; i < num; ++i) */ /* printf("\n%-6d %-12.6 ", i, array[i]); */ binrange = (array[num-1] - array[0]) / (double) nbins; SCREAMF(binrange); j = 0; while (array[j] <= binrange + array[0]) ++j; SCREAMD(j); for (i = 1; i < nbins; ++i) { if (j == num) break; bins[i] = 0; while (array[j] <= (double)(i+1) * binrange + array[0]) { ++bins[i]; ++j; if (j == num) break; } } SCREAMD(nbins); SCREAMD(num); chisq = 0.0; for (j = 0; j < nbins; ++j) { expect = integrate_romberg(dist, ave, lambda, (double)j * binrange + array[0], (double)(j+1) * binrange + array[0]); /* printf("\n--> %-8d %-14.5 ", j, expect); */ if (expect == 0.0) continue; expect *= (double) num; temp = bins[j] - expect; temp = mysquare(temp) / expect; chisq += temp; printf("%-8d %-14.5f %-14.5f %-14.5f\n", j+1, bins[j], expect, temp); } fflush(NULL); *prob = 0.0; for (j = 0; j < nbins; ++j) *prob += bins[j]; SCREAMD((int) *prob); SCREAMD((int) num); /* igfile = fopen("invgamma_dist.txt", "w"); */ /* */ /* fprintf(igfile, "num = %-4d, binrange = %8.3e, ave = %8.3e, lambda = %8.3e \n", num, binrange, ave, lambda); */ /* */ /* for (i = 2; i <= nbins; ++i) */ /* { */ /* x = invgauss_pdf(binrange * (double)i, ave, lambda); */ /* fprintf(igfile, "%-8.3 %-16.5e \n", (double) i * binrange, x); */ /* } */ /* */ /* fclose(igfile); */ free(bins); free(array); return (chisq / (double) nbins); } int dblcmp(const void *dbl1, const void *dbl2) { double *first = (double *) dbl1; double *second = (double *) dbl2; if (*first < *second) return (-1); else if (*first == *second) return (0); else /* if (*first > *second) */ return (1); } int dblcmp_rev(const void *dbl1, const void *dbl2) { double *first = (double *) dbl1; double *second = (double *) dbl2; if (*first > *second) return (-1); else if (*first == *second) return (0); else /* if (*first < *second) */ return (1); } double kstwo(double *data1, int n1, double *data2, int n2) { int j1 = 1, j2 = 1; double d, d1, d2, dt, en1, en2, en, fn1 = 0.0, fn2 = 0.0; double prob; quicksort (data1, n1); quicksort (data2, n2); en1 = n1; en2 = n2; d = 0.0; /* printf("\n N1 = %d", n1); */ /* printf("\n N2 = %d", n2); */ while (j1 <= n1 && j2 <= n2) { if ((d1 = data1[j1]) <= (d2 = data2[j2])) fn1 = j1++ / en1; if (d2 <= d1) fn2 = j2++ / en2; if ((dt = fabs(fn2 - fn1)) > d) d = dt; } /* printf("\n Dmax = %f", d); */ en = en1 * en2 / (en1 + en2); /* printf("\n Ne = %d", (int) en); */ prob = 1.0 - KS(d, en); /* en = sqrt(en1 * en2 / (en1 + en2)); */ /* prob = probks((en + 0.12 + 0.11 / en) * d); */ return (prob); } double ksone(double *data, int n, double (*func)(double)) { int j; double d, dt, ff, fn, fo = 0.0; double prob; double ave, stddev; quicksort(data, n); ave = 0.0; for (j = 0; j < n; ++j) ave += data[j]; ave /= (double)n; stddev = 0.0; for (j = 0; j < n; ++j) stddev += mysquare(data[j] - ave); stddev /= (double)(n - 1); stddev = sqrt(stddev); for (j = 0; j < n; ++j) data[j] = (data[j] - ave)/stddev; d = 0.0; for (j = 0; j < n; ++j) { fn = j / (double) n; ff = (*func)(data[j]); /* printf("\n ff = %f", ff); */ /* printf("\n data[%5d] = %f", j, data[j]); */ dt = mymaxdbl(fabs(fo - ff), fabs(fn - ff)); if (dt > d) d = dt; fo = fn; } printf(" Dmax = %f\n", d); /* printf("\n Ne = %d", (int) en); */ prob = 1.0 - KS(d, n); return (prob); } double probks(double alam) { int j; double a2, fac = 2.0, sum = 0.0, term, termbf = 0.0; a2 = -2.0 * alam * alam; for (j = 1; j <= 100; j++) { term = fac * exp(a2 * j * j); sum += term; if (fabs(term) <= EPS1 * termbf || fabs(term) <= EPS2 * sum) return (sum); fac = -fac; termbf = fabs(term); } return (1.0); } #undef EPS1 #undef EPS2 void mMultiply(double *A, double *B, double *C, int m) { int i, j, k; double s; for (i = 0; i < m; i++) for (j = 0; j < m; j++) { s = 0.; for (k = 0; k < m; k++) s += A[i * m + k] * B[k * m + j]; C[i * m + j] = s; } } /* George Marsaglia, Wai Wan Tsang, and Jingbo Wang "Evaluating Kolmogorov's Distribution" Volume 8, 2003, Issue 18 good to 7 digits *everywhere*, better if you uncomment the line */ void mPower(double *A, int eA, double *V, int *eV, int m, int n) { double *B; int eB, i; if (n == 1) { for (i = 0; i < m * m; i++) V[i] = A[i]; *eV = eA; return; } mPower(A, eA, V, eV, m, n / 2); B = (double *) malloc((m * m) * sizeof(double)); mMultiply(V, V, B, m); eB = 2 * (*eV); if (n % 2 == 0) { for (i = 0; i < m * m; i++) V[i] = B[i]; *eV = eB; } else { mMultiply(A, B, V, m); *eV = eA + eB; } if (V[(m / 2) * m + (m / 2)] > 1e140) { for (i = 0; i < m * m; i++) V[i] = V[i] * 1e-140; *eV += 140; } free(B); } double KS(double d, int n) { int k, m, i, j, g, eH, eQ; double h, s, *H, *Q; /* OMIT NEXT TWO LINEs IF YOU REQUIRE > 7 DIGIT ACCURACY IN THE RIGHT TAIL */ s = d * d * n; if (s > 7.24 || (s > 3.76 && n > 99)) return (1 - 2 * exp(-(2.000071 + .331 / sqrt(n) + 1.409 / n) * s)); k = (int) (n * d) + 1; m = 2 * k - 1; h = k - n * d; H = (double *) malloc((m * m) * sizeof(double)); Q = (double *) malloc((m * m) * sizeof(double)); for (i = 0; i < m; i++) for (j = 0; j < m; j++) if (i - j + 1 < 0) H[i * m + j] = 0; else H[i * m + j] = 1; for (i = 0; i < m; i++) { H[i * m] -= pow(h, i + 1); H[(m - 1) * m + i] -= pow(h, (m - i)); } H[(m - 1) * m] += (2 * h - 1 > 0 ? pow(2 * h - 1, m) : 0); for (i = 0; i < m; i++) for (j = 0; j < m; j++) if (i - j + 1 > 0) for (g = 1; g <= i - j + 1; g++) H[i * m + j] /= g; eH = 0; mPower(H, eH, Q, &eQ, m, n); s = Q[(k - 1) * m + k - 1]; for (i = 1; i <= n; i++) { s = s * i / n; if (s < 1e-140) { s *= 1e140; eQ -= 140; } } s *= pow(10., eQ); free(H); free(Q); return s; } double nlogn(double n) { return(n * log(n)); } double Factorial(long unsigned int N) { int i; double F; if (N == 1 || N == 0) return(1.0); F = 1.0; for (i = 1; i <= N; ++i) F *= (double) i; return (F); } double Gosper(long unsigned int N) { double F; double dblN = (double)N; if (N == 1 || N == 0) return(1.0); F = sqrt((2.0*dblN + 1.0/3.0) * MY_PI); F *= pow((dblN / MY_E), dblN); return(F); } double Stirling(long unsigned int N) { double F; double dblN = (double)N; double series; double sqrN, cubeN, pow4N, pow5N; if (N == 1 || N == 0) return(1.0); sqrN = mysquare(dblN); cubeN = sqrN*dblN; pow4N = mysquare(sqrN); pow5N = pow4N*dblN; F = sqrt(2.0 * MY_PI * dblN); F *= pow((dblN / MY_E), dblN); series = 1.0 + 1.0/(12.0 * dblN); series += 1.0/(288.0 * sqrN); series -= 139.0/(51840.0 * cubeN); series -= 571.0/(2488320.0 * pow4N); series += 163879.0/(209018880.0 * pow5N); F *= series; return(F); } /* http://mathworld.wolfram.com/StirlingsSeries.html */ double LnFactorial(long unsigned int N) { double S, cubeN, pow5N; if (N == 1 || N == 0) return(0.0); cubeN = mycube(N); pow5N = mycube(N) * mysquare(N); /*pow7N = pow5N * mysquare(N);*/ S = log(2.0 * MY_PI)/2.0; S += log(N)/2.0; S += (nlogn(N) - N); S += (1.0 / (12.0 * N)); S += (1.0 / (360.0 * cubeN)); S += (1.0 / (1260.0 * pow5N)); /*S -= (1.0 / (1680.0 * pow7N)); this term makes no difference */ return (S); } double LnFactorialPlus(long unsigned int N) { double S, cubeN, pow5N, pow7N; double dblN = (double)N; if (N == 1 || N == 0 || N == 1) return(0.0); cubeN = mycube(dblN); pow5N = mycube(dblN) * mysquare(dblN); pow7N = pow5N * mysquare(dblN); S = log(2.0 * MY_PI)/2.0; S += log(dblN)/2.0; S += (nlogn(dblN) - dblN); S += (1.0 / (12.0 * dblN)); S += (1.0 / (360.0 * cubeN)); S += (1.0 / (1260.0 * pow5N)); S -= (1.0 / (1680.0 * pow7N)); return (S); } double DblFactorialNaive(long unsigned int N) { int i; double DF; if (N == -1 || N == 0 || N == 1) return(1.0); DF = 1.0; for (i = N; i > 0; i=i - 2) DF *= (double) i; return (DF); } double DblFactorial(long unsigned int N) { double DF, dblN = (double) N; double twoPI = 2.0 / MY_PI; if (N == -1 || N == 0 || N == 1) return(1.0); DF = pow(twoPI, (1.0 - cos(MY_PI * dblN))/4.0); DF *= sqrt(MY_PI); DF *= pow(dblN, (double)(N+1)/2.0); DF *= exp(-dblN/2.0); DF *= (1.0 + 1.0/(6.0 * dblN) + 1.0/(72.0 * mysquare(dblN)) - 139.0/(6480.0 * mycube(dblN))); return(DF); } /* http://functions.wolfram.com/GammaBetaErf/Factorial2/06/02/0002/ */ double LnDblFactorial(long unsigned int N) { double DF, dblN = (double) N; double twoPI = 2.0 / MY_PI; double sqrN = mysquare(dblN); double cubeN = sqrN*dblN; double quadN = cubeN * dblN; /* double pentN = quadN * dblN; */ double series; if (N == -1 || N == 0 || N == 1) return(0.0); DF = log(twoPI) * ((1.0 - cos(MY_PI*N))/4.0); DF += log(MY_PI)/2.0; DF += log(dblN) * ((double)(N+1)/2.0); DF -= N/2.0; series = 1.0 + 1.0/(6.0 * dblN); series += 1.0 / (72.0 * sqrN); series -= 139.0 / (6480.0 * cubeN); series -= 571.0 / (155520.0 * quadN); /*series -= 163879.0 / (6531840.0 * pentN);*/ DF += log(series); return(DF); } /************************************************************************ * Combination * * * * This defines an iterative combination without needing three * * factorials. * * * * The number of combinations is returned for N objects taken M at a * * time, without regard for order. * ************************************************************************/ double Combination(double N, double M) { int i; double C; double top_term = 1.0; if (N == M) return (1.0); else if ((N/M) < 2.0) { for (i = (M + 1.0); i <= N; ++i) top_term *= (double) i; C = top_term / Factorial(N - M); } else { for (i = (N - M + 1.0); i <= N; ++i) top_term *= (double) i; C = top_term / Factorial(M); } return (C); } double MultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses) { int i; double denom, mc; denom = 0.0; for (i = 0; i < nclasses; ++i) { if (wins[i] < 170) denom += log(Factorial(wins[i])); else denom += LnFactorialPlus(wins[i]); } if (tries < 170) mc = log(Factorial(tries)); else mc = LnFactorialPlus(tries); mc = exp(mc-denom); return (mc); } double LnMultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses) { int i, tmp; double denom, mc; tmp = 0; for (i = 0; i < nclasses; ++i) tmp += wins[i]; if (tmp != tries) { printf("\n\n %3d %3d \n\n", tmp, (int) tries); exit(EXIT_FAILURE); } denom = 0.0; for (i = 0; i < nclasses; ++i) { if (wins[i] < 170) denom += log(Factorial(wins[i])); else denom += LnFactorialPlus(wins[i]); } if (tries < 170) mc = log(Factorial(tries)); else mc = LnFactorialPlus(tries); mc -= denom; return (mc); } double LnCombinationStirling(double N, double M) { double C; double lnfactN, lnfactM, lnfactNM; if (N < 170) lnfactN = log(Factorial(N)); else lnfactN = LnFactorialPlus(N); if (M < 170) lnfactM = log(Factorial(M)); else lnfactM = LnFactorialPlus(M); if (N-M < 170) lnfactNM = log(Factorial(N-M)); else lnfactNM = LnFactorialPlus(N-M); C = lnfactN - lnfactM - lnfactNM; return (C); } /************************************************************************ * Binomial_P * * * * Calculates the specific binomial probability. * * * * Takes N number of tries, M number of wins, for an individual * * probability p of success for each win. * * * ************************************************************************/ double Binomial_P(long unsigned int n, long unsigned int m, double p) { double binom_p; double t1, t2; t1 = Combination(n, m); t2 = (double) pow((double) p, (double) m) * (double) pow((double) (1 - p), (double) (n - m)); binom_p = t1 * t2; return (binom_p); } /* This works */ double Multinomial_P(long unsigned int tries, long unsigned int *wins, double *p, int nclasses) { int i; double multinom_p; double t1, t2; int tmp = 0; for (i = 0; i < nclasses; ++i) tmp += wins[i]; if (tmp != tries) printf("\n Multinomial_P BONK! %3d %3d \n", tmp, (int)tries); t1 = LnMultinomCoeff(tries, wins, nclasses); t2 = 0.0; for (i = 0; i < nclasses; ++i) { if (p[i] == 0.0 || wins[i] == 0.0) continue; else t2 += ((double) wins[i] * log(p[i])); } multinom_p = t1 + t2; return (exp(multinom_p)); } /************************************************************************ * Binomial_sum * * * * Sums the individual binomial probabilities for m wins **or more** * * * ************************************************************************/ double Binomial_sum(long unsigned int n, long unsigned int m, double p) { double bsum; int i; bsum = 0.0; for (i = m; i <= n; ++i) bsum += Binomial_P(n, i, p); return (bsum); } double student_t(double t, double df) { return(InBeta((0.5 * df), 0.5, (df / (df + mysquare(t))))); } theseus_src/libdistfit/statistics.h000644 000765 000765 00000010357 12153671503 021226 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef STATISTICS_SEEN #define STATISTICS_SEEN double RoundInt(const double x); double average(const double *data, const int dim); double Variance(const double *data, const int dim, const double mean); double VarVariance(const double *data, const int ddim, const int sdim); int moments(const double *data, const int dim, double *ave, double *median, double *adev, double *mdev, double *sdev, double *var, double *skew, double *kurt, double *hrange, double *lrange); double chi_sqr_adapt(const double *data, const int num, int nbins, double *logL, const double ave, const double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double chi_sqr_adapt_mix(const double *data, const int num, int nbins, double *logL, const double *p1, const double *p2, const double *mixp, const int nmix, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double dist_logL(double (*dist_lnpdf)(const double x, const double param1, const double param2), const double param1, const double param2, const double *data, const int num); double chi_sqr_hist(double *data, double *freq, int num, double *logL, double ave, double lambda, double (*dist_pdf)(double x, double param1, double param2), double (*dist_lnpdf)(double x, double param1, double param2), double (*dist_int)(double x, double y, double param1, double param2)); double chi_sqr_one(double *data, int num, int nbins, double *prob, double ave, double lambda, double (*dist)(double x, double param1, double param2)); int dblcmp(const void *dbl1, const void *dbl2); int dblcmp_rev(const void *dbl1, const void *dbl2); double normal_dist(double x); double probks(double alam); double kstwo(double *data1, int n1, double *data2, int n2); double ksone(double *data, int n, double (*func)(double)); double probks_dw(double ksd, int em); void mMultiply(double *A, double *B, double *C, int m); void mPower(double *A, int eA, double *V, int *eV, int m, int n); double KS(double d, int n); double F_prob(int dn, int dd, double fr); double L504(int a, double f, int b, int iv); double L401(int a, double f, int b, int iv); double nlogn(double n); double Factorial(long unsigned int N); double Combination(double N, double M); double LnCombinationStirling(double N, double M); double MultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses); double LnMultinomCoeff(long unsigned int tries, long unsigned int *wins, int nclasses); double Binomial_P(long unsigned int n, long unsigned int m, double p); double Multinomial_P(long unsigned int tries, long unsigned int *wins, double *p, int classes); double Multinomial_UpTail(long unsigned int tries, long unsigned int *wins, double *p, int classes); void insort_multinom(double *rank, double *prob, long unsigned int *wins, int nclasses); double Binomial_sum(long unsigned int n, long unsigned int m, double p); double student_t(double t, double df); double stdnormal(void); #endif theseus_src/libdistfit/uniform_dist.c000644 000765 000765 00000005616 12153671503 021533 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "uniform_dist.h" /* The uniform distribution has the form */ double uniform_dev(const double alpha, const double beta, const gsl_rng *r2) { return ((beta - alpha) * gsl_rng_uniform(r2) + alpha); } double uniform_pdf(const double x, const double alpha, const double beta) { return(1.0 / (beta - alpha)); } double uniform_lnpdf(const double x, const double alpha, const double beta) { return(-log(beta - alpha)); } double uniform_cdf(const double x, const double alpha, const double beta) { return((x - alpha) / (beta - alpha)); } double uniform_sdf(const double x, const double alpha, const double beta) { return((beta - x) / (beta - alpha)); } double uniform_int(const double x, const double y, const double alpha, const double beta) { return((y - x) / (beta - alpha)); } double uniform_logL(const double alpha, const double beta) { return(-log(beta - alpha)); } /* maximum likelihood fit of data to a uniform distribution */ double uniform_fit(const double *x, const int n, double *alpha, double *beta, double *logL) { /* double nd = (double) n; */ /* double ave, rawmom2, var; */ int i; double smallest, largest; smallest = DBL_MAX; largest = -DBL_MAX; for (i = 0; i < n; ++i) { if (x[i] > largest) largest = x[i]; if (x[i] < smallest) smallest = x[i]; } *alpha = smallest; *beta = largest; /* ave = rawmom2 = 0.0; */ /* for (i = 0; i < n; ++i) */ /* { */ /* ave += x[i]; */ /* rawmom2 += mysquare(x[i]); */ /* } */ /* ave /= nd; */ /* rawmom2 /= nd; */ /* */ /* var = rawmom2 - mysquare(ave); */ /* */ /* *alpha = ave - sqrt(3.0 * var); */ /* *beta = ave + sqrt(3.0 * var); */ return(chi_sqr_adapt(x, n, 0, logL, *alpha, *beta, uniform_pdf, uniform_lnpdf, uniform_int)); } theseus_src/libdistfit/uniform_dist.h000644 000765 000765 00000003136 12153671503 021533 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef UNIFORM_DIST_SEEN #define UNIFORM_DIST_SEEN #include #include double uniform_dev(const double alpha, const double beta, const gsl_rng *r2); double uniform_pdf(const double x, const double alpha, const double beta); double uniform_lnpdf(const double x, const double alpha, const double beta); double uniform_cdf(const double x, const double alpha, const double beta); double uniform_sdf(const double x, const double alpha, const double beta); double uniform_int(const double x, const double y, const double alpha, const double beta); double uniform_logL(const double alpha, const double beta); double uniform_fit(const double *x, const int n, double *alpha, double *beta, double *prob); #endif theseus_src/libdistfit/vonmises_dist.c000644 000765 000765 00000025622 12153671503 021716 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2008 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include #include #include #include "DLTmath.h" #include "statistics.h" #include "normal_dist.h" #include "vonmises_dist.h" /* The von Mises (circular normal) distribution has the form p(x) dx = 1/(2 pi I_0(b)) exp(b cos[x-a])) dx where I_0(b) is the modified Bessel function of the first kind. variate 0 < x <= 2 pi scale param b > 0 location param 0 < a < 2 pi */ /* static double pseudo_vonmises_target(const double a, const double b, const double x) { return(a * cos(x) + b * cos(x)); } */ /* static double mardia_gadsden_target(const double a, const double b, const double x) { return((a * cos(x) + b * cos(x)) * cos(x)); } */ /* double pseudo_vonmises_met(const double a, const double b, const double x) { double r, y, u, width = 0.1; unsigned long seed = (unsigned long) time(NULL); init_genrand(seed); y = x + (2.0 * width * genrand_real3() - width); r = pseudo_vonmises_target(a, b, y) / pseudo_vonmises_target(a, b, x); u = genrand_real3(); if (r > u) return(y); else return(x); } */ /* double mardia_gadsden_met(const double a, const double b, const double x) { double r, y, u, width = 0.1; unsigned long seed = (unsigned long) time(NULL); init_genrand(seed); y = x + (2.0 * width * genrand_real3() - width); r = mardia_gadsden_target(a, b, y) / mardia_gadsden_target(a, b, x); u = genrand_real3(); if (r > u) return(y); else return(x); } */ static double wrap_0_2PI(double x) { while(x < 0.0) x += 2.0*MY_PI; while(x > 2.0*MY_PI) x -= 2.0*MY_PI; return(x); } /* double vonmises_dev2(const double k) { double rho, theta, r, s, u, v, z, w, y; int accept; unsigned long seed = (unsigned long) time(NULL); init_genrand(seed); r = 1.0 + sqrt(1.0 + 4.0 * k*k); rho = (r - sqrt(2.0 *r) / (2.0 * k)); s = (1.0 + rho*rho) / (2.0 * rho); accept = 0; while (accept == 0) { u = 2.0 * genrand_real3() - 1.0; v = 2.0 * genrand_real3() - 1.0; z = cos(MY_PI * u); w = (1.0 + s*z) / (s + z); y = k * (s - w); if (w * (2.0 - w) - v > DBL_MIN) accept = 1; else if (log(w/v) + 1.0 > DBL_MIN) accept = 1; } if (u < 0) theta = -1.0 / cos(w); else theta = 1.0 / cos(w); return(theta); } */ /* D. J. Best and N. I. Fisher (1979) "Efficient simulation of the von Mises distribution." Applied Statistics 28:152157. */ double vonmises_dev(const double a, const double b, const gsl_rng *r2) { double z, f, c, t, p, r; t = 1.0 + sqrt(1.0 + 4.0*b*b); p = 0.5*(t - sqrt(2.0*t))/b; r = 0.5*(1.0 + p*p)/p; do { z = cos(MY_PI*gsl_rng_uniform(r2)); f = (1.0 + r*z)/(r + z); c = b*(r-f); } while(log(c/gsl_rng_uniform(r2)) + 1.0 < c); if (gsl_rng_uniform(r2) > 0.5) return(wrap_0_2PI(a + acos(f))); else return(wrap_0_2PI(a - acos(f))); } double vonmises_pdf(const double x, const double a, const double b) { if (b <= 1e-8) return(1.0/(2.0*MY_PI)); else return((1.0/(2.0*MY_PI*BesselI0(b))) * exp(b*cos(x-a))); } double vonmises_lnpdf(const double x, const double a, const double b) { if (b <= 1e-8) return(-log(2.0*MY_PI)); else return(b*cos(x-a) - log(2.0*MY_PI) - log(BesselI0(b))); } /* DLT debug - something's wrong */ double vonmises_cdf(const double x, const double a, const double b) { double tol = FLT_EPSILON; double sum, dterm; int j; sum = 0.0; j = 1; do { dterm = BesselI(j, b) * sin(j*(x-a)) / (double) j; sum += dterm; printf("% f % f % f % f % f % f, %3d\n", a, x, BesselI(j,b), sin(j*(x-a)), dterm, sum, j); fflush(NULL); j++; } while(fabs(dterm) > tol && j < 100); printf("vonMises iters=%d\n", j); /* return((x*BesselI0(b) + 2.0 * dterm)/(2.0 * MY_PI * BesselI0(b))); */ return((x + 2.0 * dterm / BesselI0(b)) / (2.0 * MY_PI)); } double vonmises_sdf(const double x, const double a, const double b) { return(1.0 - vonmises_cdf(x, a, b)); } double vonmises_int(const double x, const double y, const double a, const double b) { /* return(vonmises_cdf(y, a, b) - vonmises_cdf(x, a, b)); */ return(integrate_romberg(vonmises_pdf, a, b, x, y)); } /* This is correct. */ double vonmises_logL(const double a, const double b) { double i0b = BesselI0(b); return(b*BesselI1(b)/i0b - log(2.0*MY_PI*i0b)); } /* For the maximum likelihood fit we nust find the root of: F1 = I_0(b) \Sum{cos(x-a)} - N I_1(b) = 0 where the first derivative with repect to b (dF1/db) is: F1' = I_0(b) [\Sum{cos(x-a)} - N] - (N/2) I_1(b) */ void evalvonmisesML(const double cosdif, const double b, const int num, double *fx, double *dfx) { double i0b = BesselI0(b); double i1b = BesselI1(b); *fx = i0b*cosdif - num*i1b; *dfx = i1b*(cosdif - 0.5*num) - num*i0b; } void evalvonmisesML_EHP(const double sincosterm, const double b, const int num, double *fx, double *dfx) { double i0b = BesselI0(b); double i1b = BesselI1(b); *fx = num*i1b - sincosterm*i0b; *dfx = num*i0b - (num/b + sincosterm)*i1b; } static void evalvonmisesMLmu(const double *data, const double a, const int num, double *fx, double *dfx) { double sinsum, cossum; int i; sinsum = 0.0; for (i = 0; i < num; ++i) sinsum += sin(data[i] - a); cossum = 0.0; for (i = 0; i < num; ++i) cossum += cos(data[i] - a); *fx = sinsum; *dfx = -cossum; } /* Fit a vonmises distribution by maximum likelihood. */ double vonmises_fit(const double *data, const int num, double *a, double *b, double *prob) { double ave, cosdif, cossum, sinsum, fx, dfx, fxdfx, chi2, bguess; double kappa, sincosterm; int i; double iter = 1000; double tol = 1e-11; double *x = malloc(num * sizeof(double)); cossum = sinsum = ave = 0.0; for (i = 0; i < num; ++i) { /* x[i] = fmod(data[i], 2.0*MY_PI); */ /* if (x[i] < 0.0) */ /* x[i] += 2.0*MY_PI; */ /* printf("\n %e", x[i]); */ x[i] = data[i]; ave += x[i]; cossum += cos(x[i]); sinsum += sin(x[i]); } ave /= num; *a = atan(sinsum/cossum); /* printf("\natan: % f % f % f % f % f", sinsum, cossum, sinsum/cossum, *a, ave); */ *a = atan2(sinsum,cossum); /* printf("\natan2: % f % f % f % f % f", sinsum, cossum, sinsum/cossum, *a, ave); */ if (*a < 0.0) *a += 2.0*MY_PI; if (fabs((ave - *a)/ave) > 50.0) { printf("% f % f % f % f\n", cossum, sinsum, *a, ave); *a = ave; } /* For a (mu), well, we use my own derivation that I've never seen anywhere but it seems straight-forward to me. Evans, Hastings, and Peacock 2000 (_Statistical Distributions_) give the MLE as: \hat{mu} = arctan[\Sum{sin x_i}/\Sum{cos x_i}] but this has problems, it gives a negative answer for real mu = 3, 4 etc. Part of the problem is fixed by using atan2, which computes the correct quadrant, but it still doesn't always work. So, I simply did the standard MLE derivation -- take the log of the PDF, take the first derivative, set it to zero, and you get: \Sum{sin(x - mu)} = 0 which can't be solved analytically, but can easily be solved with Newton-Raphson using the second derivative correction: -\Sum{cos(x - mu)} It seems to work well. */ fx = fxdfx = 0.0; dfx = 1.0; *a = ave; for (i = 0; i < iter; ++i) { /* printf("\n% e % e % e % e", *a, fx, dfx, fx/dfx); */ evalvonmisesMLmu(x, *a, num, &fx, &dfx); fxdfx = fx/dfx; if (i > 3 && (fabs(fx) < tol || fabs(fxdfx) < tol)) break; /* success */ *a -= fxdfx; /* Newton-Raphson correction */ } while (*a < 0.0) *a += 2.0*MY_PI; while (*a > 2.0*MY_PI) *a -= 2.0*MY_PI; /* cossin = sqrt(sinsum*sinsum + cossum*cossum); */ /* For b (kappa), we first use the estimate recommended by Best and Fisher (1981), then refine it nicely with Newton-Raphson ML. The ML estimator is actually more biased. */ /* Best, D. and Fisher N. (1981). "The bias of the maximum likelihood estimators of the von Mises-Fisher concentration parameters." Communications in Statistics - Simulation and Computation B10(5), 493502. */ sincosterm = sqrt(cossum*cossum + sinsum*sinsum); cosdif = 0.0; for (i = 0; i < num; ++i) cosdif += cos(x[i] - *a); if (cosdif < 0.0) cosdif += MY_PI; kappa = cosdif / num; if (kappa < 0.53) *b = bguess = 2.0*kappa + kappa*kappa*kappa + (5.0*mysquare(kappa*kappa)*kappa)/6.0; else if(kappa < 0.85) *b = bguess = -0.4 +1.39*kappa + 0.43/(1.0 - kappa); else *b = bguess = 1.0 / (mycube(kappa) - 4.0*kappa*kappa) + 3.0*kappa; fx = fxdfx = 0.0; dfx = 1.0; for (i = 0; i < iter; ++i) { /* printf("\n% e % e % e % e", *b, fx, dfx, fx/dfx); */ evalvonmisesML_EHP(/* cosdif */sincosterm, *b, num, &fx, &dfx); fxdfx = fx/dfx; if (i > 3 && (fabs(fx) < tol || fabs(fxdfx) < tol)) break; /* success */ *b -= fxdfx; /* Newton-Raphson correction */ if (*b < DBL_EPSILON) *b = DBL_EPSILON; } if (i == iter) *b = bguess; /* printf("\n von Mises logL:% e", vonmises_logL(*a, *b)); */ chi2 = chi_sqr_adapt(x, num, 0, prob, *a, *b, vonmises_pdf, vonmises_lnpdf, vonmises_int); free(x); return(chi2); } theseus_src/libdistfit/._vonmises_dist.h000644 000765 000765 00000000253 12153671503 022131 0ustar00theobaltheobal000000 000000 Mac OS X  2yTEXTATTRcom.apple.TextEncodingUTF-8;134217984theseus_src/libdistfit/vonmises_dist.h000644 000765 000765 00000003373 12153671503 021722 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2008 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef VONMISES_DIST_SEEN #define VONMISES_DIST_SEEN #include #include #if defined(__linux__) || defined(__GLIBC__) extern double jn(int n, double x); #endif double pseudo_vonmises_met(const double a, const double b, const double x); double mardia_gadsden_met(const double a, const double b, const double x); double vonmises_dev(const double a, const double b, const gsl_rng *r2); double vonmises_pdf(const double x, const double a, const double b); double vonmises_lnpdf(const double x, const double a, const double b); double vonmises_cdf(const double x, const double a, const double b); double vonmises_sdf(const double x, const double a, const double b); double vonmises_int(const double x, const double y, const double nu, const double nullval); double vonmises_fit(const double *data, const int num, double *a, double *b, double *prob); #endif theseus_src/libdistfit/._weibull_dist.c000644 000765 000765 00000000247 12153671503 021727 0ustar00theobaltheobal000000 000000 Mac OS X  2uTEXTATTR  com.apple.TextEncodingmacintosh;0theseus_src/libdistfit/weibull_dist.c000644 000765 000765 00000033141 12153671503 021511 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #include #include #include #include #include "statistics.h" #include "DLTmath.h" #include "weibull_dist.h" #include #include /* The Weibull distribution has the form, p(x) dx = (b/a) (x/a)^(b-1) exp(-(x/a)^b) dx a > 0 scale parameter b > 0 shape parameter 0 <= x < +inf http://mathworld.wolfram.com/WeibullDistribution.html */ double weibull_dev(const double a, const double b, const gsl_rng *r2) { return (a * pow(-log(gsl_rng_uniform(r2)), (1.0 / b))); } double weibull_pdf(const double x, const double a, const double b) { double p; if (x < 0.0) { return(0.0); } else if (x == 0.0) { if (b == 1.0) return(1.0 / a); else return(0.0); } else if (b == 1.0) { return(exp(-x / a) / a); } else { p = (b / a) * exp(-pow(x/a, b) + (b - 1.0) * log(x / a)); return(p); } } double weibull_lnpdf(const double x, const double a, const double b) { double p; p = log(b / a) + ((b - 1.0) * log(x / a)) - pow(x / a, b); return(p); } double weibull_cdf(const double x, const double a, const double b) { return(1.0 - weibull_sdf(x, a, b)); } double weibull_sdf(const double x, const double a, const double b) { if (x == 0.0) return(1.0); else return(exp(-pow((x / a), b))); } double weibull_int(const double x, const double y, const double a, const double b) { return(weibull_sdf(x, a, b) - weibull_sdf(y, a, b)); } /* From Cover and Thomas (1991) _Elements of Information Theory_, pp. 486-487. But this appears to be wrong. Do not use. */ // double // weibull_logL(const double a, const double b) // { // return((b - 1.0) * MY_EULER / b + log(pow(a, 1.0 / b) / b) + 1.0); // } /* From wikipedia. Is it right?? */ double weibull_logL(const double a, const double b) { return(MY_EULER*(1.0-1/b) + log(a/ b) + 1.0); } /* Maximum likelihood fit of data to a Weibull distribution Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 193, 196. and on my own derivation of the Jacobian matrix (ugh!). */ double weibull_fit(const double *x, const int nx, double *eta, double *beta, double *prob) { double nd = (double) nx; double a, b; double guesses[2]; double *array; int i; double tol = 1e-8; /* initial eta and beta guesses are rank estimates: eta = 63.21 percentile x value (1 - e^-1) beta = ln(ln(2) / ln(median / eta) */ array = (double *) malloc(nx * sizeof(double)); for (i = 0; i < nx; ++i) { if (x[i] < 0.0) { fprintf(stderr, "\n ERROR345: weibull distributed data must be >= 0.0 "); return(-1.0); } else { array[i] = x[i]; } } qsort(array, nx, sizeof(double), dblcmp); a = guesses[0] = array[(int)floor(0.632120559 * nd)]; b = guesses[1] = log(log(2)) / log(array[(int) floor(0.5 * nd)] / guesses[0]); if (guesses[0] < 0.0) guesses[0] = tol; if (guesses[1] < 0.0) guesses[1] = tol; if (mnewt_weibullML(x, nx, 100, guesses, tol, tol) == 1) { *eta = guesses[0]; *beta = guesses[1]; } else /* newton-raphson did not converge, use rough rank estimates from above */ { *eta = a; *beta = b; } free(array); return(chi_sqr_adapt(x, nx, 0, prob, *eta, *beta, weibull_pdf, weibull_lnpdf, weibull_int)); } /* evalweibullML() */ /* this function evaluates six functions: the two simultaneous equations to be solved to satisfy ML and the 2x2 jacobi matrix for these two functions. Based on _Statistical Distributions_ 3rd ed. Evans, Hastings, and Peacock, p 196. To do this monstrous ML fit, we must solve these two equations simultaneously: F_0 = a - [(1/n) * \Sum{x^b}]^{1/b} = 0 F_1 = N/b + \Sum{ln(x/a)} - \Sum{((x/a)^b) * ln(x/a)} = 0 When these are zero the ML soln is found. I use 2-Dimensional Newton-Raphson to find the ML a and b (see NR 2nd ed. pp. 379-382) 2D Newton root finding requires the Jacobi matrix, which is the matrix of derivatives of a vector of functions: J_ij = dF_i/dx_j where x_j is the jth variable (here there are two, a and b). The first derivatives of the above two top equations are these four ungodlies (horizontal dashes are divides/fractions): J[0][0] = dF_0/da = 1 easy! [(1/n) * \Sum{x^b}]^{1/b} * ln((1/n) * \Sum{x^b})) J[0][1] = dF_0/db = -------------------------------------------------- b^2 - [((1/n) * \Sum{x^b})^{(1/b) - 1} * \Sum{ln(x)} * x^b] ----------------------------------------------------- (b*N) -N + [\Sum{x/a}^b] + [b * \Sum{(ln(x/a)) * ((x/a)^b)}] J[1][0] = dF_1/da = ------------------------------------------------------ a J[1][1] = dF_1/db = [-N/(b^2)] + [\Sum{ln(x/a) * ln(x/a) * ((x/a)^b)}] I derived and re-derived and re-re-derived these several times, so I believe they are correct. They also work pretty well, and give very good results relative to other methods. It seems to converge in less than half-a-dozen iterations. x array of data to be fit nx number of data points params vector of the 2 Weibull parameters, the scale and shape paramenter, respectively fvec vector for results of the two ML equations fjac 2x2 matrix of partial deriviative of the two ML equations, for each param */ void evalweibullML(const double *x, const int nx, double *params, double *fvec, double **fjac) { double a, b, xb, logxa, xablogxa, logxxb, xab, logxaxab, logxa2xab; double nd = (double) nx; int i; a = params[0]; b = params[1]; xb = logxxb = 0.0; for (i = 0; i < nx; ++i) { if (x[i] == 0.0) continue; xb += pow(x[i], b); logxxb += log(x[i]) * pow(x[i], b); } xb /= nd; fvec[0] = a - pow(xb, 1.0 / b); fjac[0][0] = 1.0; fjac[0][1] = (pow(xb, 1.0 / b) * log(xb) / mysquare(b)); fjac[0][1] -= (pow(xb, (1.0 / b) - 1.0) * logxxb) / (b * nd); logxa = xablogxa = 0.0; for (i = 0; i < nx; ++i) { if (x[i] == 0.0) continue; logxa += log(x[i] / a); xablogxa += pow((x[i] / a), b) * log(x[i] / a); } fvec[1] = (nd / b) + logxa - xablogxa; xab = logxaxab = logxa2xab = 0.0; for (i = 0; i < nx; ++i) { if (x[i] == 0.0) continue; xab += pow((x[i] / a), b); logxaxab += log(x[i] / a) * pow(x[i]/ a, b); logxa2xab += mysquare(log(x[i] / a)) * pow(x[i] / a, b); } fjac[1][0] = -(nd / a) + (xab / a) + (b * logxaxab / a); fjac[1][1] = -(nd / mysquare(b)) - logxa2xab; } int mnewt_weibullML(const double *data, const int ndata, const int ntrial, double *params, const double tolx, const double tolf) { int k, i, indx[2]; double errx, errf, d, fvec[2], **fjac, p[2]; /* fjac is the jacobian of the function vector, i.e. the matrix of partial deriviatives */ fjac = MatAlloc(2, 2); for (k = 0; k < ntrial; ++k) { /* printf(" iter[%4d] a=%12.6e b=%12.6e\n", k, params[0], params[1]); fflush(NULL); */ evalweibullML(data, ndata, params, fvec, fjac); errf = 0.0; for (i = 0; i < 2; ++i) errf += fabs(fvec[i]); if (errf < tolf) break; for (i = 0; i < 2; ++i) p[i] = -fvec[i]; ludcmp(fjac, 2, indx, &d); lubksb(fjac, 2, indx, p); errx = 0.0; for (i = 0; i < 2; ++i) { errx += fabs(p[i]); params[i] += p[i]; } /* weibull dist a and b cannot be non-positive */ for (i = 0; i < 2; ++i) { if (params[i] <= 0.0) params[i] = tolx; } if (errx < tolx) break; } MatDestroy(&fjac); if (k == ntrial) return(0); else return(1); } /* Maximum likelihood fit of histogram data to a Weibull distribution */ double weibull_histfit(double *x, double *freq, int nx, double *eta, double *beta, double *logL) { double nd = (double) nx; double a, b; double guesses[2]; double *array; int i; double tol = 1e-6; /* estimate eta and beta with: eta = 63.21 percentile x value (1 - e^-1) beta = ln(ln(2) / ln(median / eta) */ array = (double *) malloc(nx * sizeof(double)); for (i = 0; i < nx; ++i) array[i] = x[i]; qsort(array, nx, sizeof(double), dblcmp); a = guesses[0] = array[(int)floor(0.632120559 * nd)]; b = guesses[1] = log(log(2)) / log(array[(int)floor(0.5 * nd)] / guesses[0]); if (guesses[0] < 0.0) guesses[0] = tol; if (guesses[1] < 0.0) guesses[1] = tol; /* SCREAME(guesses[0]); */ /* SCREAME(guesses[1]); */ /* guesses[0] = guesses[1] = 1.0; */ if (mnewt_hist_weibullML(x, freq, nx, 30, guesses, tol, tol) == 1) { *eta = guesses[0]; *beta = guesses[1]; } else /* newton-raphson did not converge, use rough rank estimates from above */ { *eta = a; *beta = b; } free(array); /* SCREAMF(chi_sqr_adapt(x, nx, 0, prob, a, b, weibull_pdf)); */ return(chi_sqr_hist(x, freq, nx, logL, *eta, *beta, weibull_pdf, weibull_lnpdf, weibull_int)); } int mnewt_hist_weibullML(const double *data, double *freq, const int ndata, const int ntrial, double *params, const double tolx, const double tolf) { int k, i, indx[2]; double errx, errf, d, fvec[2], **fjac, p[2]; /* fjac is the jacobian of the function vector, i.e. the matrix of partial deriviatives */ fjac = MatAlloc(2, 2); for (k = 0; k < ntrial; ++k) { eval_hist_weibullML(data, freq, ndata, params, fvec, fjac); /* SCREAME(fvec[0]); */ /* SCREAME(fvec[1]); */ errf = 0.0; for (i = 0; i < 2; ++i) errf += fabs(fvec[i]); if (errf < tolf) break; for (i = 0; i < 2; ++i) p[i] = -fvec[i]; ludcmp(fjac, 2, indx, &d); lubksb(fjac, 2, indx, p); errx = 0.0; for (i = 0; i < 2; ++i) { errx += fabs(p[i]); params[i] += p[i]; } /* SCREAME(p[0]); */ /* SCREAME(p[1]); */ /* weibull dist a and b cannot be non-positive */ for (i = 0; i < 2; ++i) { if (params[i] <= 0.0) params[i] = tolx; } /* printf("\n iter[%4d] a=%12.6e b=%12.6e", k, params[0], params[1]); */ /* fflush(NULL); */ if (errx < tolx) break; } /* SCREAMD(k); */ MatDestroy(&fjac); if (k == ntrial) return(0); else return(1); } void eval_hist_weibullML(const double *x, double *freq, const int nx, double *params, double *fvec, double **fjac) { double a, b, norm; double xb, logxa, xablogxa, logxxb, xab, logxaxab, logxa2xab; int i; norm = 0.0; for (i = 0; i < nx; ++i) norm += freq[i]; a = params[0]; b = params[1]; xb = logxxb = 0.0; for (i = 0; i < nx; ++i) { if (x[i] == 0.0) continue; xb += (freq[i] * pow(x[i], b)); logxxb += (freq[i] * log(x[i]) * pow(x[i], b)); } xb /= norm; fvec[0] = a - pow(xb, 1.0 / b); fjac[0][0] = 1.0; fjac[0][1] = (pow(xb, 1.0 / b) * log(xb) / mysquare(b)); fjac[0][1] -= (pow(xb, (1.0 / b) - 1.0) * logxxb) / (b * norm); logxa = xablogxa = 0.0; for (i = 0; i < nx; ++i) { if (x[i] == 0.0) continue; logxa += (freq[i] * log(x[i] / a)); xablogxa += (freq[i] * pow((x[i] / a), b) * log(x[i] / a)); } fvec[1] = (norm / b) + logxa - xablogxa; xab = logxaxab = logxa2xab = 0.0; for (i = 0; i < nx; ++i) { if (x[i] == 0.0) continue; xab += freq[i] * pow((x[i] / a), b); logxaxab += freq[i] * log(x[i] / a) * pow(x[i]/ a, b); logxa2xab += freq[i] * mysquare(log(x[i] / a)) * pow(x[i] / a, b); } fjac[1][0] = -(norm / a) + (xab / a) + (b * logxaxab / a); fjac[1][1] = -(norm / mysquare(b)) - logxa2xab; } theseus_src/libdistfit/weibull_dist.h000644 000765 000765 00000004331 12153671503 021515 0ustar00theobaltheobal000000 000000 /* Theseus - maximum likelihood superpositioning of macromolecular structures Copyright (C) 2004-2009 Douglas L. Theobald This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the: Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA -/_|:|_|_\- */ #ifndef WEIBULL_DIST_SEEN #define WEIBULL_DIST_SEEN #include #include double weibull_dev(const double a, const double b, const gsl_rng *r2); double weibull_pdf(const double x, const double a, const double b); double weibull_lnpdf(const double x, const double a, const double b); double weibull_cdf(const double x, const double a, const double b); double weibull_sdf(const double x, const double a, const double b); double weibull_int(const double x, const double y, const double a, const double b); double weibull_logL(const double a, const double b); double weibull_fit(const double *x, const int n, double *eta, double *beta, double *prob); void evalweibullML(const double *x, const int nx, double *params, double *fvec, double **fjac); int mnewt_weibullML(const double *data, const int ndata, const int ntrial, double *params, const double tolx, const double tolf); double weibull_histfit(double *x, double *freq, int nx, double *eta, double *beta, double *logL); int mnewt_hist_weibullML(const double *data, double *freq, const int ndata, const int ntrial, double *params, const double tolx, const double tolf); void eval_hist_weibullML(const double *x, double *freq, const int nx, double *params, double *fvec, double **fjac); #endif theseus_src/examples/1s40.pdb000644 000765 000765 00012630321 12153671503 017524 0ustar00theobaltheobal000000 000000 HEADER CELL CYCLE/DNA 14-JAN-04 1S40 TITLE SOLUTION STRUCTURE OF THE CDC13 DNA-BINDING DOMAIN TITLE 2 COMPLEXED WITH A SINGLE-STRANDED TELOMERIC DNA 11-MER COMPND MOL_ID: 1; COMPND 2 MOLECULE: CELL DIVISION CONTROL PROTEIN 13; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: DNA-BINDING DOMAIN; COMPND 5 ENGINEERED: YES; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: 5'-D(*GP*TP*GP*TP*GP*GP*GP*TP*GP*TP*G)-3'; COMPND 8 CHAIN: B; COMPND 9 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; SOURCE 3 ORGANISM_COMMON: YEAST; SOURCE 4 GENE: CDC13, YDL220C; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 7 MOL_ID: 2; SOURCE 8 SYNTHETIC: YES KEYWDS SSDNA, SINGLE-STRANDED NUCLEIC ACID, RECOGNITION, KEYWDS 2 SPECIFICITY, CDC13, OB-FOLD, TELOMERE, NMR EXPDTA NMR, 10 STRUCTURES AUTHOR R.M.MITTON-FRY,E.M.ANDERSON,D.L.THEOBALD,L.W.GLUSTROM, AUTHOR 2 D.S.WUTTKE REVDAT 1 04-MAY-04 1S40 0 JRNL AUTH R.M.MITTON-FRY,E.M.ANDERSON,D.L.THEOBALD, JRNL AUTH 2 L.W.GLUSTROM,D.S.WUTTKE JRNL TITL STRUCTURAL BASIS FOR TELOMERIC SINGLE-STRANDED DNA JRNL TITL 2 RECOGNITION BY YEAST CDC13 JRNL REF J.MOL.BIOL. V. 338 241 2004 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1S40 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JAN-2004. REMARK 100 THE RCSB ID CODE IS RCSB021338. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 150MM NACL, 100MM NA2SO4 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.8-1.5MM UNLABELED, 15N- REMARK 210 LABELED OR 13C,15N-LABELED REMARK 210 PROTEIN; 0.9-1.7MM SSDNA; 50MM REMARK 210 IMIDAZOLE-D4, PH OR PD* 7.0; REMARK 210 150MM NACL; 100MM NA2SO4; REMARK 210 0.02% NAN3; 2MM DTT-D10 IN 10% REMARK 210 D2O/90% H2O OR 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 3D_15N-SEPARATED_ REMARK 210 NOESY, 3D_13C-SEPARATED_NOESY, REMARK 210 4D_13C/15N-SEPARATED_NOESY, REMARK 210 4D_13C-SEPARATED_NOESY, REMARK 210 ISOTOPE FILTERED NOESY, SELECT REMARK 210 -FILTERED NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 500 MHZ, 800 MHZ REMARK 210 SPECTROMETER MODEL : UNITY, DRX REMARK 210 SPECTROMETER MANUFACTURER : VARIAN, BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.851, NMRPIPE REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, MOLECULAR DYNAMICS, REMARK 210 MATRIX RELAXATION, TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE REMARK 210 COVALENT GEOMETRY, STRUCTURES REMARK 210 WITH THE LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: MODELS SUPERIMPOSED USING DOUGLAS THEOBALD'S THESEUS REMARK 210 PROGRAM FOR MULTIPLE SUPERPOSITIONS, VARIANCE-WEIGHTED REMARK 210 SIMULTANEOUS SUPERPOSITIONING. THE FINAL WEIGHTED RMSD FROM REMARK 210 THE MEAN IS 0.64152A OVER ALL ALPHA-CARBON ATOMS REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 1 MET A 1 REMARK 465 1 ARG A 2 REMARK 465 1 MET A 3 REMARK 465 1 SER A 4 REMARK 465 1 HIS A 192 REMARK 465 1 ARG A 193 REMARK 465 1 ASN A 194 REMARK 465 1 GLY A 195 REMARK 465 1 SER A 196 REMARK 465 1 HIS A 197 REMARK 465 1 LEU A 198 REMARK 465 1 ALA A 199 REMARK 465 2 MET A 1 REMARK 465 2 ARG A 2 REMARK 465 2 MET A 3 REMARK 465 2 SER A 4 REMARK 465 2 HIS A 192 REMARK 465 2 ARG A 193 REMARK 465 2 ASN A 194 REMARK 465 2 GLY A 195 REMARK 465 2 SER A 196 REMARK 465 2 HIS A 197 REMARK 465 2 LEU A 198 REMARK 465 2 ALA A 199 REMARK 465 3 MET A 1 REMARK 465 3 ARG A 2 REMARK 465 3 MET A 3 REMARK 465 3 SER A 4 REMARK 465 3 HIS A 192 REMARK 465 3 ARG A 193 REMARK 465 3 ASN A 194 REMARK 465 3 GLY A 195 REMARK 465 3 SER A 196 REMARK 465 3 HIS A 197 REMARK 465 3 LEU A 198 REMARK 465 3 ALA A 199 REMARK 465 4 MET A 1 REMARK 465 4 ARG A 2 REMARK 465 4 MET A 3 REMARK 465 4 SER A 4 REMARK 465 4 HIS A 192 REMARK 465 4 ARG A 193 REMARK 465 4 ASN A 194 REMARK 465 4 GLY A 195 REMARK 465 4 SER A 196 REMARK 465 4 HIS A 197 REMARK 465 4 LEU A 198 REMARK 465 4 ALA A 199 REMARK 465 5 MET A 1 REMARK 465 5 ARG A 2 REMARK 465 5 MET A 3 REMARK 465 5 SER A 4 REMARK 465 5 HIS A 192 REMARK 465 5 ARG A 193 REMARK 465 5 ASN A 194 REMARK 465 5 GLY A 195 REMARK 465 5 SER A 196 REMARK 465 5 HIS A 197 REMARK 465 5 LEU A 198 REMARK 465 5 ALA A 199 REMARK 465 6 MET A 1 REMARK 465 6 ARG A 2 REMARK 465 6 MET A 3 REMARK 465 6 SER A 4 REMARK 465 6 HIS A 192 REMARK 465 6 ARG A 193 REMARK 465 6 ASN A 194 REMARK 465 6 GLY A 195 REMARK 465 6 SER A 196 REMARK 465 6 HIS A 197 REMARK 465 6 LEU A 198 REMARK 465 6 ALA A 199 REMARK 465 7 MET A 1 REMARK 465 7 ARG A 2 REMARK 465 7 MET A 3 REMARK 465 7 SER A 4 REMARK 465 7 HIS A 192 REMARK 465 7 ARG A 193 REMARK 465 7 ASN A 194 REMARK 465 7 GLY A 195 REMARK 465 7 SER A 196 REMARK 465 7 HIS A 197 REMARK 465 7 LEU A 198 REMARK 465 7 ALA A 199 REMARK 465 8 MET A 1 REMARK 465 8 ARG A 2 REMARK 465 8 MET A 3 REMARK 465 8 SER A 4 REMARK 465 8 HIS A 192 REMARK 465 8 ARG A 193 REMARK 465 8 ASN A 194 REMARK 465 8 GLY A 195 REMARK 465 8 SER A 196 REMARK 465 8 HIS A 197 REMARK 465 8 LEU A 198 REMARK 465 8 ALA A 199 REMARK 465 9 MET A 1 REMARK 465 9 ARG A 2 REMARK 465 9 MET A 3 REMARK 465 9 SER A 4 REMARK 465 9 HIS A 192 REMARK 465 9 ARG A 193 REMARK 465 9 ASN A 194 REMARK 465 9 GLY A 195 REMARK 465 9 SER A 196 REMARK 465 9 HIS A 197 REMARK 465 9 LEU A 198 REMARK 465 9 ALA A 199 REMARK 465 10 MET A 1 REMARK 465 10 ARG A 2 REMARK 465 10 MET A 3 REMARK 465 10 SER A 4 REMARK 465 10 HIS A 192 REMARK 465 10 ARG A 193 REMARK 465 10 ASN A 194 REMARK 465 10 GLY A 195 REMARK 465 10 SER A 196 REMARK 465 10 HIS A 197 REMARK 465 10 LEU A 198 REMARK 465 10 ALA A 199 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 PHE A 15 -74.20 60.30 REMARK 500 1 SER A 157 -56.86 67.75 REMARK 500 1 ARG A 187 -92.56 42.30 REMARK 500 2 PHE A 15 -77.07 57.69 REMARK 500 2 LEU A 67 161.98 53.59 REMARK 500 2 SER A 157 -63.41 67.78 REMARK 500 2 PHE A 188 123.10 59.46 REMARK 500 2 PHE A 189 145.83 68.79 REMARK 500 3 THR A 25 107.92 141.34 REMARK 500 3 GLN A 59 -129.40 15.02 REMARK 500 3 ILE A 120 -66.17 62.82 REMARK 500 3 HIS A 147 158.04 63.67 REMARK 500 3 SER A 157 -53.60 63.23 REMARK 500 4 TYR A 63 -76.47 53.36 REMARK 500 4 LEU A 67 164.63 66.86 REMARK 500 4 SER A 148 -68.26 65.55 REMARK 500 4 ARG A 187 -90.86 37.17 REMARK 500 5 MET A 6 -101.14 45.02 REMARK 500 5 PHE A 15 -84.79 54.79 REMARK 500 5 THR A 25 107.93 133.93 REMARK 500 5 TYR A 70 -54.85 63.29 REMARK 500 5 ARG A 187 -86.14 48.51 REMARK 500 6 PHE A 15 -81.18 55.01 REMARK 500 6 LEU A 67 133.66 68.48 REMARK 500 6 ASP A 112 -87.20 52.93 REMARK 500 6 GLU A 113 -59.56 70.82 REMARK 500 6 SER A 157 -61.20 67.75 REMARK 500 6 ARG A 187 -93.25 40.29 REMARK 500 7 PHE A 15 -63.15 61.28 REMARK 500 7 THR A 25 112.70 141.79 REMARK 500 7 ASP A 64 -92.44 58.44 REMARK 500 7 LEU A 67 159.29 59.92 REMARK 500 7 VAL A 121 125.16 59.33 REMARK 500 7 SER A 157 -53.78 71.43 REMARK 500 8 THR A 25 113.13 141.57 REMARK 500 8 SER A 155 161.07 57.68 REMARK 500 9 PHE A 15 -84.79 54.72 REMARK 500 9 THR A 25 116.35 141.78 REMARK 500 9 SER A 157 -58.53 68.16 REMARK 500 9 ARG A 187 -90.95 39.78 REMARK 500 10 ARG A 8 160.77 56.65 REMARK 500 10 PHE A 15 -68.97 59.26 REMARK 500 10 LEU A 62 -61.74 68.74 REMARK 500 10 SER A 157 -53.47 70.50 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1KXL RELATED DB: PDB REMARK 900 SAME PROTEIN CONSTRUCT WITHOUT DNA MODELED DBREF 1S40 A 2 199 SWS P32797 CC13_YEAST 497 694 SEQADV 1S40 MET A 1 SWS P32797 CLONING ARTIFACT SEQRES 1 A 199 MET ARG MET SER LYS MET ALA ARG LYS ASP PRO THR ILE SEQRES 2 A 199 GLU PHE CYS GLN LEU GLY LEU ASP THR PHE GLU THR LYS SEQRES 3 A 199 TYR ILE THR MET PHE GLY MET LEU VAL SER CYS SER PHE SEQRES 4 A 199 ASP LYS PRO ALA PHE ILE SER PHE VAL PHE SER ASP PHE SEQRES 5 A 199 THR LYS ASN ASP ILE VAL GLN ASN TYR LEU TYR ASP ARG SEQRES 6 A 199 TYR LEU ILE ASP TYR GLU ASN LYS LEU GLU LEU ASN GLU SEQRES 7 A 199 GLY PHE LYS ALA ILE MET TYR LYS ASN GLN PHE GLU THR SEQRES 8 A 199 PHE ASP SER LYS LEU ARG LYS ILE PHE ASN ASN GLY LEU SEQRES 9 A 199 ARG ASP LEU GLN ASN GLY ARG ASP GLU ASN LEU SER GLN SEQRES 10 A 199 TYR GLY ILE VAL CYS LYS MET ASN ILE LYS VAL LYS MET SEQRES 11 A 199 TYR ASN GLY LYS LEU ASN ALA ILE VAL ARG GLU CYS GLU SEQRES 12 A 199 PRO VAL PRO HIS SER GLN ILE SER SER ILE ALA SER PRO SEQRES 13 A 199 SER GLN CYS GLU HIS LEU ARG LEU PHE TYR GLN ARG ALA SEQRES 14 A 199 PHE LYS ARG ILE GLY GLU SER ALA ILE SER ARG TYR PHE SEQRES 15 A 199 GLU GLU TYR ARG ARG PHE PHE PRO ILE HIS ARG ASN GLY SEQRES 16 A 199 SER HIS LEU ALA SEQRES 1 B 11 G T G T G G G T G T G HELIX 1 1 GLU A 14 LEU A 18 5 5 HELIX 2 2 TYR A 85 ASN A 101 1 17 HELIX 3 3 GLY A 103 GLN A 108 1 6 HELIX 4 4 GLN A 149 ALA A 154 1 6 HELIX 5 5 SER A 157 ILE A 173 1 17 HELIX 6 6 GLY A 174 TYR A 181 1 8 HELIX 7 7 TYR A 181 ARG A 186 1 6 SHEET 1 A 5 GLY A 79 ALA A 82 0 SHEET 2 A 5 SER A 46 SER A 50 -1 N PHE A 47 O ALA A 82 SHEET 3 A 5 LYS A 26 SER A 38 -1 N SER A 38 O SER A 46 SHEET 4 A 5 VAL A 121 VAL A 128 -1 O ILE A 126 N ILE A 28 SHEET 5 A 5 ILE A 138 VAL A 139 -1 O ILE A 138 N LYS A 127 SHEET 1 B 5 GLY A 79 ALA A 82 0 SHEET 2 B 5 SER A 46 SER A 50 -1 N PHE A 47 O ALA A 82 SHEET 3 B 5 LYS A 26 SER A 38 -1 N SER A 38 O SER A 46 SHEET 4 B 5 VAL A 121 VAL A 128 -1 O ILE A 126 N ILE A 28 SHEET 5 B 5 GLU A 143 PRO A 144 -1 O GLU A 143 N LYS A 123 SHEET 1 C 2 MET A 130 TYR A 131 0 SHEET 2 C 2 LYS A 134 LEU A 135 -1 O LYS A 134 N TYR A 131 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1 ATOM 1 N LYS A 5 24.801 -10.048 -2.607 1.00 0.00 N ATOM 2 CA LYS A 5 24.731 -11.092 -3.669 1.00 0.00 C ATOM 3 C LYS A 5 23.447 -10.930 -4.486 1.00 0.00 C ATOM 4 O LYS A 5 22.907 -9.848 -4.602 1.00 0.00 O ATOM 5 CB LYS A 5 24.723 -12.423 -2.915 1.00 0.00 C ATOM 6 CG LYS A 5 25.853 -12.432 -1.886 1.00 0.00 C ATOM 7 CD LYS A 5 27.154 -11.971 -2.546 1.00 0.00 C ATOM 8 CE LYS A 5 28.326 -12.249 -1.604 1.00 0.00 C ATOM 9 NZ LYS A 5 28.770 -13.630 -1.938 1.00 0.00 N ATOM 10 H LYS A 5 24.211 -9.267 -2.648 1.00 0.00 H ATOM 11 HA LYS A 5 25.597 -11.037 -4.310 1.00 0.00 H ATOM 12 1HB LYS A 5 23.775 -12.545 -2.411 1.00 0.00 H ATOM 13 2HB LYS A 5 24.867 -13.234 -3.613 1.00 0.00 H ATOM 14 1HG LYS A 5 25.604 -11.761 -1.075 1.00 0.00 H ATOM 15 2HG LYS A 5 25.981 -13.431 -1.501 1.00 0.00 H ATOM 16 1HD LYS A 5 27.298 -12.511 -3.473 1.00 0.00 H ATOM 17 2HD LYS A 5 27.100 -10.912 -2.750 1.00 0.00 H ATOM 18 1HE LYS A 5 29.124 -11.540 -1.780 1.00 0.00 H ATOM 19 2HE LYS A 5 28.000 -12.203 -0.577 1.00 0.00 H ATOM 20 1HZ LYS A 5 28.860 -13.727 -2.970 1.00 0.00 H ATOM 21 2HZ LYS A 5 28.069 -14.314 -1.586 1.00 0.00 H ATOM 22 3HZ LYS A 5 29.691 -13.816 -1.494 1.00 0.00 H ATOM 23 N MET A 6 22.955 -11.997 -5.051 1.00 0.00 N ATOM 24 CA MET A 6 21.705 -11.904 -5.858 1.00 0.00 C ATOM 25 C MET A 6 20.729 -13.009 -5.447 1.00 0.00 C ATOM 26 O MET A 6 20.441 -13.912 -6.207 1.00 0.00 O ATOM 27 CB MET A 6 22.155 -12.093 -7.307 1.00 0.00 C ATOM 28 CG MET A 6 22.217 -10.732 -8.004 1.00 0.00 C ATOM 29 SD MET A 6 20.695 -10.464 -8.945 1.00 0.00 S ATOM 30 CE MET A 6 20.487 -8.710 -8.551 1.00 0.00 C ATOM 31 H MET A 6 23.406 -12.861 -4.945 1.00 0.00 H ATOM 32 HA MET A 6 21.250 -10.934 -5.737 1.00 0.00 H ATOM 33 1HB MET A 6 23.132 -12.553 -7.325 1.00 0.00 H ATOM 34 2HB MET A 6 21.449 -12.727 -7.824 1.00 0.00 H ATOM 35 1HG MET A 6 22.325 -9.954 -7.263 1.00 0.00 H ATOM 36 2HG MET A 6 23.063 -10.709 -8.674 1.00 0.00 H ATOM 37 1HE MET A 6 21.224 -8.417 -7.816 1.00 0.00 H ATOM 38 2HE MET A 6 19.499 -8.544 -8.151 1.00 0.00 H ATOM 39 3HE MET A 6 20.611 -8.122 -9.450 1.00 0.00 H ATOM 40 N ALA A 7 20.216 -12.945 -4.249 1.00 0.00 N ATOM 41 CA ALA A 7 19.259 -13.991 -3.791 1.00 0.00 C ATOM 42 C ALA A 7 18.643 -13.590 -2.449 1.00 0.00 C ATOM 43 O ALA A 7 19.268 -13.689 -1.412 1.00 0.00 O ATOM 44 CB ALA A 7 20.097 -15.260 -3.642 1.00 0.00 C ATOM 45 H ALA A 7 20.461 -12.208 -3.650 1.00 0.00 H ATOM 46 HA ALA A 7 18.488 -14.143 -4.529 1.00 0.00 H ATOM 47 1HB ALA A 7 21.147 -15.004 -3.666 1.00 0.00 H ATOM 48 2HB ALA A 7 19.875 -15.935 -4.456 1.00 0.00 H ATOM 49 3HB ALA A 7 19.864 -15.740 -2.703 1.00 0.00 H ATOM 50 N ARG A 8 17.419 -13.143 -2.462 1.00 0.00 N ATOM 51 CA ARG A 8 16.756 -12.738 -1.188 1.00 0.00 C ATOM 52 C ARG A 8 15.280 -13.145 -1.213 1.00 0.00 C ATOM 53 O ARG A 8 14.750 -13.528 -2.237 1.00 0.00 O ATOM 54 CB ARG A 8 16.906 -11.210 -1.069 1.00 0.00 C ATOM 55 CG ARG A 8 17.249 -10.590 -2.424 1.00 0.00 C ATOM 56 CD ARG A 8 16.131 -10.913 -3.408 1.00 0.00 C ATOM 57 NE ARG A 8 15.285 -9.688 -3.451 1.00 0.00 N ATOM 58 CZ ARG A 8 14.295 -9.608 -4.296 1.00 0.00 C ATOM 59 NH1 ARG A 8 14.508 -9.787 -5.571 1.00 0.00 N ATOM 60 NH2 ARG A 8 13.090 -9.349 -3.868 1.00 0.00 N ATOM 61 H ARG A 8 16.933 -13.077 -3.309 1.00 0.00 H ATOM 62 HA ARG A 8 17.247 -13.210 -0.364 1.00 0.00 H ATOM 63 1HB ARG A 8 15.978 -10.788 -0.713 1.00 0.00 H ATOM 64 2HB ARG A 8 17.692 -10.984 -0.366 1.00 0.00 H ATOM 65 1HG ARG A 8 17.348 -9.520 -2.320 1.00 0.00 H ATOM 66 2HG ARG A 8 18.176 -11.009 -2.784 1.00 0.00 H ATOM 67 1HD ARG A 8 16.542 -11.129 -4.385 1.00 0.00 H ATOM 68 2HD ARG A 8 15.555 -11.752 -3.047 1.00 0.00 H ATOM 69 HE ARG A 8 15.474 -8.941 -2.844 1.00 0.00 H ATOM 70 1HH1 ARG A 8 15.431 -9.987 -5.901 1.00 0.00 H ATOM 71 2HH1 ARG A 8 13.749 -9.722 -6.219 1.00 0.00 H ATOM 72 1HH2 ARG A 8 12.926 -9.213 -2.891 1.00 0.00 H ATOM 73 2HH2 ARG A 8 12.332 -9.286 -4.517 1.00 0.00 H ATOM 74 N LYS A 9 14.615 -13.078 -0.092 1.00 0.00 N ATOM 75 CA LYS A 9 13.178 -13.478 -0.054 1.00 0.00 C ATOM 76 C LYS A 9 12.276 -12.271 0.225 1.00 0.00 C ATOM 77 O LYS A 9 12.727 -11.144 0.282 1.00 0.00 O ATOM 78 CB LYS A 9 13.089 -14.483 1.079 1.00 0.00 C ATOM 79 CG LYS A 9 13.523 -13.808 2.368 1.00 0.00 C ATOM 80 CD LYS A 9 12.428 -13.989 3.413 1.00 0.00 C ATOM 81 CE LYS A 9 12.791 -15.147 4.344 1.00 0.00 C ATOM 82 NZ LYS A 9 11.593 -15.336 5.209 1.00 0.00 N ATOM 83 H LYS A 9 15.063 -12.777 0.726 1.00 0.00 H ATOM 84 HA LYS A 9 12.897 -13.952 -0.965 1.00 0.00 H ATOM 85 1HB LYS A 9 12.069 -14.831 1.174 1.00 0.00 H ATOM 86 2HB LYS A 9 13.739 -15.319 0.873 1.00 0.00 H ATOM 87 1HG LYS A 9 14.438 -14.258 2.707 1.00 0.00 H ATOM 88 2HG LYS A 9 13.680 -12.755 2.190 1.00 0.00 H ATOM 89 1HD LYS A 9 12.324 -13.080 3.986 1.00 0.00 H ATOM 90 2HD LYS A 9 11.497 -14.210 2.912 1.00 0.00 H ATOM 91 1HE LYS A 9 12.990 -16.042 3.769 1.00 0.00 H ATOM 92 2HE LYS A 9 13.646 -14.890 4.949 1.00 0.00 H ATOM 93 1HZ LYS A 9 11.248 -14.409 5.531 1.00 0.00 H ATOM 94 2HZ LYS A 9 11.849 -15.918 6.032 1.00 0.00 H ATOM 95 3HZ LYS A 9 10.846 -15.812 4.666 1.00 0.00 H ATOM 96 N ASP A 10 11.003 -12.504 0.401 1.00 0.00 N ATOM 97 CA ASP A 10 10.062 -11.382 0.679 1.00 0.00 C ATOM 98 C ASP A 10 9.506 -11.511 2.099 1.00 0.00 C ATOM 99 O ASP A 10 8.647 -12.332 2.358 1.00 0.00 O ATOM 100 CB ASP A 10 8.944 -11.534 -0.355 1.00 0.00 C ATOM 101 CG ASP A 10 7.798 -10.577 -0.015 1.00 0.00 C ATOM 102 OD1 ASP A 10 6.760 -11.055 0.414 1.00 0.00 O ATOM 103 OD2 ASP A 10 7.978 -9.383 -0.187 1.00 0.00 O ATOM 104 H ASP A 10 10.665 -13.421 0.353 1.00 0.00 H ATOM 105 HA ASP A 10 10.558 -10.433 0.551 1.00 0.00 H ATOM 106 1HB ASP A 10 9.329 -11.301 -1.338 1.00 0.00 H ATOM 107 2HB ASP A 10 8.577 -12.549 -0.343 1.00 0.00 H ATOM 108 N PRO A 11 10.026 -10.696 2.973 1.00 0.00 N ATOM 109 CA PRO A 11 9.590 -10.718 4.390 1.00 0.00 C ATOM 110 C PRO A 11 8.218 -10.058 4.545 1.00 0.00 C ATOM 111 O PRO A 11 7.511 -9.837 3.583 1.00 0.00 O ATOM 112 CB PRO A 11 10.664 -9.904 5.104 1.00 0.00 C ATOM 113 CG PRO A 11 11.231 -8.998 4.055 1.00 0.00 C ATOM 114 CD PRO A 11 11.063 -9.689 2.726 1.00 0.00 C ATOM 115 HA PRO A 11 9.577 -11.726 4.771 1.00 0.00 H ATOM 116 1HB PRO A 11 10.225 -9.327 5.906 1.00 0.00 H ATOM 117 2HB PRO A 11 11.436 -10.555 5.485 1.00 0.00 H ATOM 118 1HG PRO A 11 10.695 -8.058 4.055 1.00 0.00 H ATOM 119 2HG PRO A 11 12.278 -8.826 4.244 1.00 0.00 H ATOM 120 1HD PRO A 11 10.737 -8.985 1.972 1.00 0.00 H ATOM 121 2HD PRO A 11 11.981 -10.167 2.429 1.00 0.00 H ATOM 122 N THR A 12 7.838 -9.743 5.754 1.00 0.00 N ATOM 123 CA THR A 12 6.515 -9.097 5.976 1.00 0.00 C ATOM 124 C THR A 12 6.465 -8.451 7.361 1.00 0.00 C ATOM 125 O THR A 12 6.938 -9.003 8.335 1.00 0.00 O ATOM 126 CB THR A 12 5.496 -10.233 5.894 1.00 0.00 C ATOM 127 OG1 THR A 12 5.907 -11.169 4.908 1.00 0.00 O ATOM 128 CG2 THR A 12 4.124 -9.666 5.523 1.00 0.00 C ATOM 129 H THR A 12 8.426 -9.930 6.515 1.00 0.00 H ATOM 130 HA THR A 12 6.316 -8.367 5.209 1.00 0.00 H ATOM 131 HB THR A 12 5.429 -10.720 6.851 1.00 0.00 H ATOM 132 HG1 THR A 12 5.748 -12.052 5.253 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.530 -9.551 6.418 1.00 0.00 H ATOM 134 2HG2 THR A 12 3.626 -10.342 4.844 1.00 0.00 H ATOM 135 3HG2 THR A 12 4.248 -8.704 5.048 1.00 0.00 H ATOM 136 N ILE A 13 5.884 -7.290 7.456 1.00 0.00 N ATOM 137 CA ILE A 13 5.786 -6.607 8.778 1.00 0.00 C ATOM 138 C ILE A 13 4.586 -5.661 8.773 1.00 0.00 C ATOM 139 O ILE A 13 3.683 -5.805 7.974 1.00 0.00 O ATOM 140 CB ILE A 13 7.097 -5.838 8.936 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.381 -5.035 7.667 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.240 -6.826 9.170 1.00 0.00 C ATOM 143 CD1 ILE A 13 8.731 -4.331 7.809 1.00 0.00 C ATOM 144 H ILE A 13 5.500 -6.870 6.656 1.00 0.00 H ATOM 145 HA ILE A 13 5.687 -7.335 9.569 1.00 0.00 H ATOM 146 HB ILE A 13 7.023 -5.167 9.783 1.00 0.00 H ATOM 147 1HG1 ILE A 13 7.409 -5.702 6.817 1.00 0.00 H ATOM 148 2HG1 ILE A 13 6.605 -4.299 7.523 1.00 0.00 H ATOM 149 1HG2 ILE A 13 7.986 -7.484 9.988 1.00 0.00 H ATOM 150 2HG2 ILE A 13 9.142 -6.283 9.412 1.00 0.00 H ATOM 151 3HG2 ILE A 13 8.400 -7.409 8.275 1.00 0.00 H ATOM 152 1HD1 ILE A 13 8.628 -3.294 7.523 1.00 0.00 H ATOM 153 2HD1 ILE A 13 9.457 -4.810 7.169 1.00 0.00 H ATOM 154 3HD1 ILE A 13 9.061 -4.390 8.836 1.00 0.00 H ATOM 155 N GLU A 14 4.551 -4.696 9.652 1.00 0.00 N ATOM 156 CA GLU A 14 3.379 -3.768 9.656 1.00 0.00 C ATOM 157 C GLU A 14 3.605 -2.597 10.613 1.00 0.00 C ATOM 158 O GLU A 14 3.143 -2.608 11.735 1.00 0.00 O ATOM 159 CB GLU A 14 2.205 -4.624 10.128 1.00 0.00 C ATOM 160 CG GLU A 14 0.918 -4.135 9.461 1.00 0.00 C ATOM 161 CD GLU A 14 0.089 -5.336 9.004 1.00 0.00 C ATOM 162 OE1 GLU A 14 -0.716 -5.809 9.789 1.00 0.00 O ATOM 163 OE2 GLU A 14 0.272 -5.763 7.876 1.00 0.00 O ATOM 164 H GLU A 14 5.283 -4.583 10.303 1.00 0.00 H ATOM 165 HA GLU A 14 3.186 -3.405 8.659 1.00 0.00 H ATOM 166 1HB GLU A 14 2.380 -5.657 9.860 1.00 0.00 H ATOM 167 2HB GLU A 14 2.105 -4.541 11.200 1.00 0.00 H ATOM 168 1HG GLU A 14 0.347 -3.552 10.169 1.00 0.00 H ATOM 169 2HG GLU A 14 1.164 -3.524 8.606 1.00 0.00 H ATOM 170 N PHE A 15 4.303 -1.587 10.171 1.00 0.00 N ATOM 171 CA PHE A 15 4.557 -0.407 11.049 1.00 0.00 C ATOM 172 C PHE A 15 5.320 -0.835 12.302 1.00 0.00 C ATOM 173 O PHE A 15 6.502 -0.588 12.436 1.00 0.00 O ATOM 174 CB PHE A 15 3.173 0.127 11.422 1.00 0.00 C ATOM 175 CG PHE A 15 2.343 0.336 10.177 1.00 0.00 C ATOM 176 CD1 PHE A 15 0.951 0.440 10.282 1.00 0.00 C ATOM 177 CD2 PHE A 15 2.959 0.424 8.922 1.00 0.00 C ATOM 178 CE1 PHE A 15 0.175 0.631 9.135 1.00 0.00 C ATOM 179 CE2 PHE A 15 2.182 0.616 7.774 1.00 0.00 C ATOM 180 CZ PHE A 15 0.790 0.720 7.881 1.00 0.00 C ATOM 181 H PHE A 15 4.657 -1.602 9.260 1.00 0.00 H ATOM 182 HA PHE A 15 5.110 0.347 10.512 1.00 0.00 H ATOM 183 1HB PHE A 15 2.673 -0.581 12.065 1.00 0.00 H ATOM 184 2HB PHE A 15 3.280 1.067 11.940 1.00 0.00 H ATOM 185 HD1 PHE A 15 0.477 0.372 11.251 1.00 0.00 H ATOM 186 HD2 PHE A 15 4.032 0.344 8.840 1.00 0.00 H ATOM 187 HE1 PHE A 15 -0.899 0.712 9.217 1.00 0.00 H ATOM 188 HE2 PHE A 15 2.656 0.684 6.807 1.00 0.00 H ATOM 189 HZ PHE A 15 0.190 0.865 6.997 1.00 0.00 H ATOM 190 N CYS A 16 4.658 -1.484 13.218 1.00 0.00 N ATOM 191 CA CYS A 16 5.349 -1.935 14.454 1.00 0.00 C ATOM 192 C CYS A 16 6.332 -3.054 14.109 1.00 0.00 C ATOM 193 O CYS A 16 7.373 -3.192 14.719 1.00 0.00 O ATOM 194 CB CYS A 16 4.239 -2.457 15.366 1.00 0.00 C ATOM 195 SG CYS A 16 4.729 -2.242 17.095 1.00 0.00 S ATOM 196 H CYS A 16 3.710 -1.681 13.089 1.00 0.00 H ATOM 197 HA CYS A 16 5.858 -1.110 14.925 1.00 0.00 H ATOM 198 1HB CYS A 16 3.330 -1.904 15.179 1.00 0.00 H ATOM 199 2HB CYS A 16 4.071 -3.504 15.166 1.00 0.00 H ATOM 200 HG CYS A 16 3.935 -2.276 17.634 1.00 0.00 H ATOM 201 N GLN A 17 6.005 -3.853 13.128 1.00 0.00 N ATOM 202 CA GLN A 17 6.913 -4.962 12.736 1.00 0.00 C ATOM 203 C GLN A 17 8.000 -4.450 11.788 1.00 0.00 C ATOM 204 O GLN A 17 8.719 -5.218 11.180 1.00 0.00 O ATOM 205 CB GLN A 17 6.011 -5.989 12.055 1.00 0.00 C ATOM 206 CG GLN A 17 5.836 -7.191 12.982 1.00 0.00 C ATOM 207 CD GLN A 17 7.208 -7.764 13.345 1.00 0.00 C ATOM 208 OE1 GLN A 17 8.147 -7.657 12.580 1.00 0.00 O ATOM 209 NE2 GLN A 17 7.366 -8.374 14.489 1.00 0.00 N ATOM 210 H GLN A 17 5.161 -3.723 12.651 1.00 0.00 H ATOM 211 HA GLN A 17 7.358 -5.396 13.605 1.00 0.00 H ATOM 212 1HB GLN A 17 5.045 -5.547 11.858 1.00 0.00 H ATOM 213 2HB GLN A 17 6.460 -6.312 11.130 1.00 0.00 H ATOM 214 1HG GLN A 17 5.327 -6.876 13.882 1.00 0.00 H ATOM 215 2HG GLN A 17 5.252 -7.949 12.484 1.00 0.00 H ATOM 216 1HE2 GLN A 17 6.609 -8.462 15.105 1.00 0.00 H ATOM 217 2HE2 GLN A 17 8.241 -8.743 14.732 1.00 0.00 H ATOM 218 N LEU A 18 8.130 -3.154 11.666 1.00 0.00 N ATOM 219 CA LEU A 18 9.163 -2.572 10.779 1.00 0.00 C ATOM 220 C LEU A 18 10.562 -3.077 11.139 1.00 0.00 C ATOM 221 O LEU A 18 10.736 -4.167 11.646 1.00 0.00 O ATOM 222 CB LEU A 18 9.044 -1.088 11.079 1.00 0.00 C ATOM 223 CG LEU A 18 8.263 -0.386 9.980 1.00 0.00 C ATOM 224 CD1 LEU A 18 9.210 0.033 8.855 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.164 -1.296 9.414 1.00 0.00 C ATOM 226 H LEU A 18 7.541 -2.545 12.164 1.00 0.00 H ATOM 227 HA LEU A 18 8.939 -2.760 9.743 1.00 0.00 H ATOM 228 1HB LEU A 18 8.522 -0.960 12.016 1.00 0.00 H ATOM 229 2HB LEU A 18 10.019 -0.650 11.160 1.00 0.00 H ATOM 230 HG LEU A 18 7.815 0.480 10.411 1.00 0.00 H ATOM 231 1HD1 LEU A 18 10.226 -0.211 9.129 1.00 0.00 H ATOM 232 2HD1 LEU A 18 9.127 1.098 8.691 1.00 0.00 H ATOM 233 3HD1 LEU A 18 8.946 -0.491 7.948 1.00 0.00 H ATOM 234 1HD2 LEU A 18 6.754 -1.904 10.208 1.00 0.00 H ATOM 235 2HD2 LEU A 18 7.582 -1.937 8.651 1.00 0.00 H ATOM 236 3HD2 LEU A 18 6.382 -0.688 8.985 1.00 0.00 H ATOM 237 N GLY A 19 11.560 -2.275 10.886 1.00 0.00 N ATOM 238 CA GLY A 19 12.957 -2.694 11.217 1.00 0.00 C ATOM 239 C GLY A 19 13.978 -1.925 10.369 1.00 0.00 C ATOM 240 O GLY A 19 15.168 -2.004 10.595 1.00 0.00 O ATOM 241 H GLY A 19 11.385 -1.395 10.487 1.00 0.00 H ATOM 242 1HA GLY A 19 13.145 -2.491 12.255 1.00 0.00 H ATOM 243 2HA GLY A 19 13.069 -3.752 11.032 1.00 0.00 H ATOM 244 N LEU A 20 13.524 -1.191 9.396 1.00 0.00 N ATOM 245 CA LEU A 20 14.453 -0.419 8.528 1.00 0.00 C ATOM 246 C LEU A 20 15.470 0.354 9.364 1.00 0.00 C ATOM 247 O LEU A 20 15.487 0.292 10.576 1.00 0.00 O ATOM 248 CB LEU A 20 13.537 0.578 7.808 1.00 0.00 C ATOM 249 CG LEU A 20 13.841 0.741 6.307 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.494 2.103 6.068 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.764 -0.354 5.767 1.00 0.00 C ATOM 252 H LEU A 20 12.568 -1.150 9.225 1.00 0.00 H ATOM 253 HA LEU A 20 14.941 -1.068 7.835 1.00 0.00 H ATOM 254 1HB LEU A 20 12.517 0.251 7.917 1.00 0.00 H ATOM 255 2HB LEU A 20 13.646 1.540 8.288 1.00 0.00 H ATOM 256 HG LEU A 20 12.906 0.707 5.775 1.00 0.00 H ATOM 257 1HD1 LEU A 20 14.371 2.721 6.945 1.00 0.00 H ATOM 258 2HD1 LEU A 20 14.025 2.583 5.220 1.00 0.00 H ATOM 259 3HD1 LEU A 20 15.547 1.968 5.867 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.296 -1.316 5.904 1.00 0.00 H ATOM 261 2HD2 LEU A 20 15.704 -0.327 6.294 1.00 0.00 H ATOM 262 3HD2 LEU A 20 14.938 -0.187 4.717 1.00 0.00 H ATOM 263 N ASP A 21 16.296 1.106 8.703 1.00 0.00 N ATOM 264 CA ASP A 21 17.312 1.932 9.416 1.00 0.00 C ATOM 265 C ASP A 21 17.870 2.984 8.456 1.00 0.00 C ATOM 266 O ASP A 21 17.790 2.842 7.252 1.00 0.00 O ATOM 267 CB ASP A 21 18.404 0.957 9.865 1.00 0.00 C ATOM 268 CG ASP A 21 18.656 1.129 11.365 1.00 0.00 C ATOM 269 OD1 ASP A 21 17.945 0.509 12.140 1.00 0.00 O ATOM 270 OD2 ASP A 21 19.554 1.878 11.714 1.00 0.00 O ATOM 271 H ASP A 21 16.232 1.143 7.722 1.00 0.00 H ATOM 272 HA ASP A 21 16.867 2.409 10.275 1.00 0.00 H ATOM 273 1HB ASP A 21 18.088 -0.057 9.666 1.00 0.00 H ATOM 274 2HB ASP A 21 19.316 1.165 9.325 1.00 0.00 H ATOM 275 N THR A 22 18.414 4.045 8.976 1.00 0.00 N ATOM 276 CA THR A 22 18.960 5.119 8.095 1.00 0.00 C ATOM 277 C THR A 22 19.681 4.531 6.890 1.00 0.00 C ATOM 278 O THR A 22 19.147 4.443 5.802 1.00 0.00 O ATOM 279 CB THR A 22 19.936 5.897 8.980 1.00 0.00 C ATOM 280 OG1 THR A 22 19.210 6.596 9.980 1.00 0.00 O ATOM 281 CG2 THR A 22 20.722 6.891 8.125 1.00 0.00 C ATOM 282 H THR A 22 18.456 4.146 9.951 1.00 0.00 H ATOM 283 HA THR A 22 18.181 5.758 7.767 1.00 0.00 H ATOM 284 HB THR A 22 20.624 5.210 9.449 1.00 0.00 H ATOM 285 HG1 THR A 22 19.597 6.382 10.832 1.00 0.00 H ATOM 286 1HG2 THR A 22 21.428 6.355 7.508 1.00 0.00 H ATOM 287 2HG2 THR A 22 21.252 7.577 8.767 1.00 0.00 H ATOM 288 3HG2 THR A 22 20.039 7.442 7.494 1.00 0.00 H ATOM 289 N PHE A 23 20.892 4.140 7.086 1.00 0.00 N ATOM 290 CA PHE A 23 21.699 3.558 5.973 1.00 0.00 C ATOM 291 C PHE A 23 21.075 2.267 5.453 1.00 0.00 C ATOM 292 O PHE A 23 21.527 1.693 4.481 1.00 0.00 O ATOM 293 CB PHE A 23 23.047 3.251 6.609 1.00 0.00 C ATOM 294 CG PHE A 23 24.159 3.548 5.632 1.00 0.00 C ATOM 295 CD1 PHE A 23 24.953 2.506 5.136 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.399 4.866 5.224 1.00 0.00 C ATOM 297 CE1 PHE A 23 25.986 2.783 4.233 1.00 0.00 C ATOM 298 CE2 PHE A 23 25.432 5.142 4.321 1.00 0.00 C ATOM 299 CZ PHE A 23 26.226 4.100 3.825 1.00 0.00 C ATOM 300 H PHE A 23 21.280 4.239 7.975 1.00 0.00 H ATOM 301 HA PHE A 23 21.816 4.267 5.180 1.00 0.00 H ATOM 302 1HB PHE A 23 23.170 3.856 7.495 1.00 0.00 H ATOM 303 2HB PHE A 23 23.072 2.207 6.882 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.768 1.490 5.450 1.00 0.00 H ATOM 305 HD2 PHE A 23 23.787 5.668 5.606 1.00 0.00 H ATOM 306 HE1 PHE A 23 26.599 1.979 3.850 1.00 0.00 H ATOM 307 HE2 PHE A 23 25.616 6.159 4.008 1.00 0.00 H ATOM 308 HZ PHE A 23 27.024 4.314 3.129 1.00 0.00 H ATOM 309 N GLU A 24 20.065 1.792 6.105 1.00 0.00 N ATOM 310 CA GLU A 24 19.431 0.532 5.685 1.00 0.00 C ATOM 311 C GLU A 24 18.646 0.683 4.399 1.00 0.00 C ATOM 312 O GLU A 24 18.872 1.560 3.589 1.00 0.00 O ATOM 313 CB GLU A 24 18.476 0.190 6.819 1.00 0.00 C ATOM 314 CG GLU A 24 18.835 -1.181 7.374 1.00 0.00 C ATOM 315 CD GLU A 24 18.843 -2.232 6.262 1.00 0.00 C ATOM 316 OE1 GLU A 24 17.776 -2.543 5.759 1.00 0.00 O ATOM 317 OE2 GLU A 24 19.918 -2.706 5.930 1.00 0.00 O ATOM 318 H GLU A 24 19.734 2.247 6.889 1.00 0.00 H ATOM 319 HA GLU A 24 20.167 -0.247 5.589 1.00 0.00 H ATOM 320 1HB GLU A 24 18.570 0.931 7.594 1.00 0.00 H ATOM 321 2HB GLU A 24 17.459 0.182 6.454 1.00 0.00 H ATOM 322 1HG GLU A 24 19.810 -1.122 7.797 1.00 0.00 H ATOM 323 2HG GLU A 24 18.121 -1.463 8.130 1.00 0.00 H ATOM 324 N THR A 25 17.723 -0.214 4.259 1.00 0.00 N ATOM 325 CA THR A 25 16.809 -0.294 3.067 1.00 0.00 C ATOM 326 C THR A 25 16.443 -1.769 2.836 1.00 0.00 C ATOM 327 O THR A 25 17.212 -2.657 3.146 1.00 0.00 O ATOM 328 CB THR A 25 17.602 0.263 1.872 1.00 0.00 C ATOM 329 OG1 THR A 25 17.404 1.668 1.796 1.00 0.00 O ATOM 330 CG2 THR A 25 17.132 -0.385 0.566 1.00 0.00 C ATOM 331 H THR A 25 17.633 -0.867 4.979 1.00 0.00 H ATOM 332 HA THR A 25 15.922 0.294 3.232 1.00 0.00 H ATOM 333 HB THR A 25 18.650 0.055 2.016 1.00 0.00 H ATOM 334 HG1 THR A 25 18.266 2.090 1.777 1.00 0.00 H ATOM 335 1HG2 THR A 25 16.054 -0.458 0.567 1.00 0.00 H ATOM 336 2HG2 THR A 25 17.559 -1.372 0.483 1.00 0.00 H ATOM 337 3HG2 THR A 25 17.452 0.218 -0.271 1.00 0.00 H ATOM 338 N LYS A 26 15.285 -2.045 2.297 1.00 0.00 N ATOM 339 CA LYS A 26 14.906 -3.471 2.057 1.00 0.00 C ATOM 340 C LYS A 26 13.551 -3.576 1.371 1.00 0.00 C ATOM 341 O LYS A 26 13.055 -2.640 0.776 1.00 0.00 O ATOM 342 CB LYS A 26 14.819 -4.111 3.441 1.00 0.00 C ATOM 343 CG LYS A 26 13.704 -3.436 4.244 1.00 0.00 C ATOM 344 CD LYS A 26 13.786 -3.871 5.707 1.00 0.00 C ATOM 345 CE LYS A 26 15.137 -3.449 6.292 1.00 0.00 C ATOM 346 NZ LYS A 26 15.760 -4.710 6.782 1.00 0.00 N ATOM 347 H LYS A 26 14.672 -1.322 2.048 1.00 0.00 H ATOM 348 HA LYS A 26 15.658 -3.969 1.475 1.00 0.00 H ATOM 349 1HB LYS A 26 14.603 -5.163 3.337 1.00 0.00 H ATOM 350 2HB LYS A 26 15.752 -3.992 3.950 1.00 0.00 H ATOM 351 1HG LYS A 26 13.812 -2.364 4.178 1.00 0.00 H ATOM 352 2HG LYS A 26 12.746 -3.726 3.839 1.00 0.00 H ATOM 353 1HD LYS A 26 12.988 -3.403 6.266 1.00 0.00 H ATOM 354 2HD LYS A 26 13.687 -4.944 5.769 1.00 0.00 H ATOM 355 1HE LYS A 26 15.750 -2.996 5.525 1.00 0.00 H ATOM 356 2HE LYS A 26 14.995 -2.763 7.112 1.00 0.00 H ATOM 357 1HZ LYS A 26 16.281 -4.521 7.660 1.00 0.00 H ATOM 358 2HZ LYS A 26 16.415 -5.077 6.060 1.00 0.00 H ATOM 359 3HZ LYS A 26 15.019 -5.416 6.967 1.00 0.00 H ATOM 360 N TYR A 27 12.953 -4.725 1.473 1.00 0.00 N ATOM 361 CA TYR A 27 11.613 -4.944 0.852 1.00 0.00 C ATOM 362 C TYR A 27 10.644 -5.442 1.926 1.00 0.00 C ATOM 363 O TYR A 27 11.016 -6.203 2.796 1.00 0.00 O ATOM 364 CB TYR A 27 11.793 -6.023 -0.230 1.00 0.00 C ATOM 365 CG TYR A 27 13.235 -6.105 -0.687 1.00 0.00 C ATOM 366 CD1 TYR A 27 13.962 -7.284 -0.489 1.00 0.00 C ATOM 367 CD2 TYR A 27 13.840 -5.007 -1.308 1.00 0.00 C ATOM 368 CE1 TYR A 27 15.293 -7.364 -0.911 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.167 -5.086 -1.731 1.00 0.00 C ATOM 370 CZ TYR A 27 15.897 -6.268 -1.532 1.00 0.00 C ATOM 371 OH TYR A 27 17.210 -6.355 -1.943 1.00 0.00 O ATOM 372 H TYR A 27 13.388 -5.448 1.976 1.00 0.00 H ATOM 373 HA TYR A 27 11.248 -4.030 0.409 1.00 0.00 H ATOM 374 1HB TYR A 27 11.494 -6.980 0.171 1.00 0.00 H ATOM 375 2HB TYR A 27 11.165 -5.782 -1.076 1.00 0.00 H ATOM 376 HD1 TYR A 27 13.495 -8.131 -0.009 1.00 0.00 H ATOM 377 HD2 TYR A 27 13.286 -4.098 -1.458 1.00 0.00 H ATOM 378 HE1 TYR A 27 15.855 -8.273 -0.759 1.00 0.00 H ATOM 379 HE2 TYR A 27 15.626 -4.234 -2.214 1.00 0.00 H ATOM 380 HH TYR A 27 17.215 -6.602 -2.870 1.00 0.00 H ATOM 381 N ILE A 28 9.409 -5.027 1.882 1.00 0.00 N ATOM 382 CA ILE A 28 8.449 -5.496 2.920 1.00 0.00 C ATOM 383 C ILE A 28 7.019 -5.525 2.369 1.00 0.00 C ATOM 384 O ILE A 28 6.662 -4.771 1.487 1.00 0.00 O ATOM 385 CB ILE A 28 8.583 -4.484 4.053 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.308 -3.080 3.514 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.007 -4.547 4.615 1.00 0.00 C ATOM 388 CD1 ILE A 28 8.606 -2.050 4.602 1.00 0.00 C ATOM 389 H ILE A 28 9.118 -4.410 1.178 1.00 0.00 H ATOM 390 HA ILE A 28 8.732 -6.474 3.272 1.00 0.00 H ATOM 391 HB ILE A 28 7.875 -4.719 4.834 1.00 0.00 H ATOM 392 1HG1 ILE A 28 8.940 -2.893 2.657 1.00 0.00 H ATOM 393 2HG1 ILE A 28 7.272 -3.002 3.221 1.00 0.00 H ATOM 394 1HG2 ILE A 28 10.068 -3.946 5.510 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.704 -4.169 3.880 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.255 -5.573 4.851 1.00 0.00 H ATOM 397 1HD1 ILE A 28 8.199 -2.391 5.543 1.00 0.00 H ATOM 398 2HD1 ILE A 28 8.157 -1.105 4.337 1.00 0.00 H ATOM 399 3HD1 ILE A 28 9.674 -1.927 4.696 1.00 0.00 H ATOM 400 N THR A 29 6.206 -6.406 2.887 1.00 0.00 N ATOM 401 CA THR A 29 4.797 -6.517 2.407 1.00 0.00 C ATOM 402 C THR A 29 3.834 -5.933 3.441 1.00 0.00 C ATOM 403 O THR A 29 3.698 -6.445 4.534 1.00 0.00 O ATOM 404 CB THR A 29 4.565 -8.020 2.263 1.00 0.00 C ATOM 405 OG1 THR A 29 5.563 -8.572 1.414 1.00 0.00 O ATOM 406 CG2 THR A 29 3.182 -8.272 1.662 1.00 0.00 C ATOM 407 H THR A 29 6.526 -7.004 3.593 1.00 0.00 H ATOM 408 HA THR A 29 4.670 -6.030 1.452 1.00 0.00 H ATOM 409 HB THR A 29 4.622 -8.485 3.236 1.00 0.00 H ATOM 410 HG1 THR A 29 6.289 -8.871 1.965 1.00 0.00 H ATOM 411 1HG2 THR A 29 3.287 -8.599 0.637 1.00 0.00 H ATOM 412 2HG2 THR A 29 2.605 -7.360 1.690 1.00 0.00 H ATOM 413 3HG2 THR A 29 2.674 -9.037 2.233 1.00 0.00 H ATOM 414 N MET A 30 3.159 -4.870 3.106 1.00 0.00 N ATOM 415 CA MET A 30 2.203 -4.268 4.075 1.00 0.00 C ATOM 416 C MET A 30 0.763 -4.549 3.640 1.00 0.00 C ATOM 417 O MET A 30 0.414 -4.415 2.485 1.00 0.00 O ATOM 418 CB MET A 30 2.490 -2.767 4.036 1.00 0.00 C ATOM 419 CG MET A 30 3.881 -2.496 4.610 1.00 0.00 C ATOM 420 SD MET A 30 3.982 -0.776 5.165 1.00 0.00 S ATOM 421 CE MET A 30 4.600 -1.119 6.829 1.00 0.00 C ATOM 422 H MET A 30 3.278 -4.471 2.220 1.00 0.00 H ATOM 423 HA MET A 30 2.379 -4.652 5.067 1.00 0.00 H ATOM 424 1HB MET A 30 2.445 -2.418 3.014 1.00 0.00 H ATOM 425 2HB MET A 30 1.752 -2.244 4.626 1.00 0.00 H ATOM 426 1HG MET A 30 4.059 -3.155 5.447 1.00 0.00 H ATOM 427 2HG MET A 30 4.626 -2.673 3.849 1.00 0.00 H ATOM 428 1HE MET A 30 5.417 -1.826 6.769 1.00 0.00 H ATOM 429 2HE MET A 30 3.808 -1.538 7.430 1.00 0.00 H ATOM 430 3HE MET A 30 4.945 -0.199 7.281 1.00 0.00 H ATOM 431 N PHE A 31 -0.078 -4.924 4.563 1.00 0.00 N ATOM 432 CA PHE A 31 -1.498 -5.197 4.210 1.00 0.00 C ATOM 433 C PHE A 31 -2.376 -4.079 4.781 1.00 0.00 C ATOM 434 O PHE A 31 -2.225 -3.693 5.922 1.00 0.00 O ATOM 435 CB PHE A 31 -1.834 -6.525 4.892 1.00 0.00 C ATOM 436 CG PHE A 31 -0.989 -7.635 4.314 1.00 0.00 C ATOM 437 CD1 PHE A 31 0.394 -7.654 4.539 1.00 0.00 C ATOM 438 CD2 PHE A 31 -1.590 -8.652 3.563 1.00 0.00 C ATOM 439 CE1 PHE A 31 1.173 -8.691 4.013 1.00 0.00 C ATOM 440 CE2 PHE A 31 -0.810 -9.688 3.037 1.00 0.00 C ATOM 441 CZ PHE A 31 0.572 -9.708 3.262 1.00 0.00 C ATOM 442 H PHE A 31 0.222 -5.014 5.491 1.00 0.00 H ATOM 443 HA PHE A 31 -1.616 -5.281 3.137 1.00 0.00 H ATOM 444 1HB PHE A 31 -1.640 -6.441 5.951 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.879 -6.752 4.736 1.00 0.00 H ATOM 446 HD1 PHE A 31 0.858 -6.870 5.118 1.00 0.00 H ATOM 447 HD2 PHE A 31 -2.656 -8.636 3.389 1.00 0.00 H ATOM 448 HE1 PHE A 31 2.239 -8.708 4.185 1.00 0.00 H ATOM 449 HE2 PHE A 31 -1.274 -10.472 2.457 1.00 0.00 H ATOM 450 HZ PHE A 31 1.174 -10.508 2.856 1.00 0.00 H ATOM 451 N GLY A 32 -3.285 -3.545 4.013 1.00 0.00 N ATOM 452 CA GLY A 32 -4.138 -2.452 4.559 1.00 0.00 C ATOM 453 C GLY A 32 -5.218 -2.054 3.553 1.00 0.00 C ATOM 454 O GLY A 32 -5.258 -2.537 2.439 1.00 0.00 O ATOM 455 H GLY A 32 -3.403 -3.855 3.090 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.606 -2.787 5.474 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.520 -1.593 4.772 1.00 0.00 H ATOM 458 N MET A 33 -6.092 -1.169 3.949 1.00 0.00 N ATOM 459 CA MET A 33 -7.181 -0.715 3.039 1.00 0.00 C ATOM 460 C MET A 33 -6.812 0.639 2.421 1.00 0.00 C ATOM 461 O MET A 33 -6.346 1.534 3.100 1.00 0.00 O ATOM 462 CB MET A 33 -8.416 -0.596 3.952 1.00 0.00 C ATOM 463 CG MET A 33 -9.326 0.557 3.498 1.00 0.00 C ATOM 464 SD MET A 33 -10.650 0.800 4.713 1.00 0.00 S ATOM 465 CE MET A 33 -10.749 2.606 4.600 1.00 0.00 C ATOM 466 H MET A 33 -6.030 -0.798 4.854 1.00 0.00 H ATOM 467 HA MET A 33 -7.359 -1.448 2.268 1.00 0.00 H ATOM 468 1HB MET A 33 -8.972 -1.521 3.918 1.00 0.00 H ATOM 469 2HB MET A 33 -8.091 -0.415 4.966 1.00 0.00 H ATOM 470 1HG MET A 33 -8.747 1.463 3.416 1.00 0.00 H ATOM 471 2HG MET A 33 -9.759 0.318 2.538 1.00 0.00 H ATOM 472 1HE MET A 33 -10.524 2.918 3.590 1.00 0.00 H ATOM 473 2HE MET A 33 -10.037 3.051 5.278 1.00 0.00 H ATOM 474 3HE MET A 33 -11.746 2.929 4.869 1.00 0.00 H ATOM 475 N LEU A 34 -7.036 0.807 1.146 1.00 0.00 N ATOM 476 CA LEU A 34 -6.720 2.109 0.504 1.00 0.00 C ATOM 477 C LEU A 34 -7.695 3.162 1.032 1.00 0.00 C ATOM 478 O LEU A 34 -8.865 2.898 1.224 1.00 0.00 O ATOM 479 CB LEU A 34 -6.907 1.856 -1.001 1.00 0.00 C ATOM 480 CG LEU A 34 -7.437 3.116 -1.686 1.00 0.00 C ATOM 481 CD1 LEU A 34 -6.391 4.223 -1.602 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.745 2.814 -3.154 1.00 0.00 C ATOM 483 H LEU A 34 -7.429 0.086 0.615 1.00 0.00 H ATOM 484 HA LEU A 34 -5.701 2.403 0.711 1.00 0.00 H ATOM 485 1HB LEU A 34 -5.958 1.583 -1.440 1.00 0.00 H ATOM 486 2HB LEU A 34 -7.612 1.050 -1.143 1.00 0.00 H ATOM 487 HG LEU A 34 -8.337 3.435 -1.183 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -5.437 3.799 -1.326 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -6.692 4.945 -0.858 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -6.304 4.711 -2.562 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -8.643 3.336 -3.448 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -7.889 1.751 -3.281 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -6.919 3.142 -3.769 1.00 0.00 H ATOM 494 N VAL A 35 -7.224 4.349 1.270 1.00 0.00 N ATOM 495 CA VAL A 35 -8.128 5.413 1.789 1.00 0.00 C ATOM 496 C VAL A 35 -8.059 6.638 0.879 1.00 0.00 C ATOM 497 O VAL A 35 -9.012 7.381 0.747 1.00 0.00 O ATOM 498 CB VAL A 35 -7.606 5.752 3.190 1.00 0.00 C ATOM 499 CG1 VAL A 35 -8.729 6.390 4.008 1.00 0.00 C ATOM 500 CG2 VAL A 35 -7.134 4.475 3.893 1.00 0.00 C ATOM 501 H VAL A 35 -6.279 4.541 1.109 1.00 0.00 H ATOM 502 HA VAL A 35 -9.141 5.049 1.851 1.00 0.00 H ATOM 503 HB VAL A 35 -6.782 6.447 3.109 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -9.631 6.428 3.415 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -8.445 7.392 4.294 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -8.908 5.800 4.895 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -6.245 4.101 3.405 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -7.913 3.728 3.844 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -6.911 4.695 4.926 1.00 0.00 H ATOM 510 N SER A 36 -6.939 6.854 0.245 1.00 0.00 N ATOM 511 CA SER A 36 -6.819 8.033 -0.659 1.00 0.00 C ATOM 512 C SER A 36 -6.019 7.674 -1.910 1.00 0.00 C ATOM 513 O SER A 36 -5.502 6.585 -2.044 1.00 0.00 O ATOM 514 CB SER A 36 -6.079 9.090 0.154 1.00 0.00 C ATOM 515 OG SER A 36 -6.343 10.375 -0.393 1.00 0.00 O ATOM 516 H SER A 36 -6.179 6.238 0.365 1.00 0.00 H ATOM 517 HA SER A 36 -7.796 8.398 -0.930 1.00 0.00 H ATOM 518 1HB SER A 36 -6.421 9.064 1.172 1.00 0.00 H ATOM 519 2HB SER A 36 -5.017 8.887 0.128 1.00 0.00 H ATOM 520 HG SER A 36 -6.418 10.997 0.334 1.00 0.00 H ATOM 521 N CYS A 37 -5.915 8.591 -2.828 1.00 0.00 N ATOM 522 CA CYS A 37 -5.151 8.317 -4.078 1.00 0.00 C ATOM 523 C CYS A 37 -4.883 9.624 -4.827 1.00 0.00 C ATOM 524 O CYS A 37 -5.587 10.601 -4.661 1.00 0.00 O ATOM 525 CB CYS A 37 -6.056 7.399 -4.904 1.00 0.00 C ATOM 526 SG CYS A 37 -5.438 7.305 -6.605 1.00 0.00 S ATOM 527 H CYS A 37 -6.340 9.464 -2.692 1.00 0.00 H ATOM 528 HA CYS A 37 -4.224 7.814 -3.851 1.00 0.00 H ATOM 529 1HB CYS A 37 -6.062 6.410 -4.469 1.00 0.00 H ATOM 530 2HB CYS A 37 -7.058 7.795 -4.908 1.00 0.00 H ATOM 531 HG CYS A 37 -6.045 7.790 -7.168 1.00 0.00 H ATOM 532 N SER A 38 -3.871 9.652 -5.649 1.00 0.00 N ATOM 533 CA SER A 38 -3.558 10.896 -6.408 1.00 0.00 C ATOM 534 C SER A 38 -2.909 10.548 -7.750 1.00 0.00 C ATOM 535 O SER A 38 -1.704 10.444 -7.861 1.00 0.00 O ATOM 536 CB SER A 38 -2.577 11.664 -5.523 1.00 0.00 C ATOM 537 OG SER A 38 -3.237 12.788 -4.960 1.00 0.00 O ATOM 538 H SER A 38 -3.315 8.852 -5.768 1.00 0.00 H ATOM 539 HA SER A 38 -4.452 11.479 -6.561 1.00 0.00 H ATOM 540 1HB SER A 38 -2.225 11.025 -4.731 1.00 0.00 H ATOM 541 2HB SER A 38 -1.735 11.989 -6.120 1.00 0.00 H ATOM 542 HG SER A 38 -3.218 12.696 -4.004 1.00 0.00 H ATOM 543 N PHE A 39 -3.702 10.368 -8.770 1.00 0.00 N ATOM 544 CA PHE A 39 -3.134 10.025 -10.105 1.00 0.00 C ATOM 545 C PHE A 39 -2.775 11.305 -10.873 1.00 0.00 C ATOM 546 O PHE A 39 -2.292 11.257 -11.986 1.00 0.00 O ATOM 547 CB PHE A 39 -4.243 9.230 -10.814 1.00 0.00 C ATOM 548 CG PHE A 39 -5.154 10.157 -11.592 1.00 0.00 C ATOM 549 CD1 PHE A 39 -5.406 9.911 -12.947 1.00 0.00 C ATOM 550 CD2 PHE A 39 -5.746 11.260 -10.960 1.00 0.00 C ATOM 551 CE1 PHE A 39 -6.247 10.766 -13.670 1.00 0.00 C ATOM 552 CE2 PHE A 39 -6.585 12.114 -11.684 1.00 0.00 C ATOM 553 CZ PHE A 39 -6.836 11.867 -13.038 1.00 0.00 C ATOM 554 H PHE A 39 -4.670 10.455 -8.656 1.00 0.00 H ATOM 555 HA PHE A 39 -2.259 9.404 -9.987 1.00 0.00 H ATOM 556 1HB PHE A 39 -3.794 8.522 -11.494 1.00 0.00 H ATOM 557 2HB PHE A 39 -4.824 8.695 -10.077 1.00 0.00 H ATOM 558 HD1 PHE A 39 -4.952 9.062 -13.433 1.00 0.00 H ATOM 559 HD2 PHE A 39 -5.553 11.452 -9.916 1.00 0.00 H ATOM 560 HE1 PHE A 39 -6.440 10.576 -14.716 1.00 0.00 H ATOM 561 HE2 PHE A 39 -7.041 12.963 -11.196 1.00 0.00 H ATOM 562 HZ PHE A 39 -7.483 12.526 -13.598 1.00 0.00 H ATOM 563 N ASP A 40 -3.012 12.445 -10.284 1.00 0.00 N ATOM 564 CA ASP A 40 -2.689 13.726 -10.976 1.00 0.00 C ATOM 565 C ASP A 40 -1.184 13.821 -11.243 1.00 0.00 C ATOM 566 O ASP A 40 -0.756 14.224 -12.306 1.00 0.00 O ATOM 567 CB ASP A 40 -3.131 14.822 -10.006 1.00 0.00 C ATOM 568 CG ASP A 40 -3.267 16.146 -10.759 1.00 0.00 C ATOM 569 OD1 ASP A 40 -3.346 16.106 -11.977 1.00 0.00 O ATOM 570 OD2 ASP A 40 -3.290 17.177 -10.107 1.00 0.00 O ATOM 571 H ASP A 40 -3.403 12.460 -9.386 1.00 0.00 H ATOM 572 HA ASP A 40 -3.241 13.806 -11.899 1.00 0.00 H ATOM 573 1HB ASP A 40 -4.083 14.553 -9.571 1.00 0.00 H ATOM 574 2HB ASP A 40 -2.395 14.929 -9.223 1.00 0.00 H ATOM 575 N LYS A 41 -0.377 13.454 -10.285 1.00 0.00 N ATOM 576 CA LYS A 41 1.097 13.526 -10.487 1.00 0.00 C ATOM 577 C LYS A 41 1.499 12.714 -11.721 1.00 0.00 C ATOM 578 O LYS A 41 1.095 11.579 -11.878 1.00 0.00 O ATOM 579 CB LYS A 41 1.696 12.915 -9.221 1.00 0.00 C ATOM 580 CG LYS A 41 1.818 13.994 -8.144 1.00 0.00 C ATOM 581 CD LYS A 41 2.728 15.117 -8.648 1.00 0.00 C ATOM 582 CE LYS A 41 3.809 15.408 -7.605 1.00 0.00 C ATOM 583 NZ LYS A 41 5.086 15.425 -8.372 1.00 0.00 N ATOM 584 H LYS A 41 -0.741 13.133 -9.434 1.00 0.00 H ATOM 585 HA LYS A 41 1.415 14.552 -10.587 1.00 0.00 H ATOM 586 1HB LYS A 41 1.054 12.122 -8.867 1.00 0.00 H ATOM 587 2HB LYS A 41 2.674 12.517 -9.442 1.00 0.00 H ATOM 588 1HG LYS A 41 0.840 14.394 -7.922 1.00 0.00 H ATOM 589 2HG LYS A 41 2.244 13.564 -7.250 1.00 0.00 H ATOM 590 1HD LYS A 41 3.194 14.813 -9.575 1.00 0.00 H ATOM 591 2HD LYS A 41 2.142 16.007 -8.815 1.00 0.00 H ATOM 592 1HE LYS A 41 3.633 16.369 -7.142 1.00 0.00 H ATOM 593 2HE LYS A 41 3.835 14.627 -6.861 1.00 0.00 H ATOM 594 1HZ LYS A 41 5.442 14.453 -8.474 1.00 0.00 H ATOM 595 2HZ LYS A 41 5.788 16.001 -7.865 1.00 0.00 H ATOM 596 3HZ LYS A 41 4.920 15.831 -9.314 1.00 0.00 H ATOM 597 N PRO A 42 2.283 13.332 -12.560 1.00 0.00 N ATOM 598 CA PRO A 42 2.745 12.670 -13.802 1.00 0.00 C ATOM 599 C PRO A 42 3.816 11.616 -13.504 1.00 0.00 C ATOM 600 O PRO A 42 4.383 11.030 -14.405 1.00 0.00 O ATOM 601 CB PRO A 42 3.333 13.809 -14.619 1.00 0.00 C ATOM 602 CG PRO A 42 3.733 14.830 -13.612 1.00 0.00 C ATOM 603 CD PRO A 42 2.806 14.694 -12.436 1.00 0.00 C ATOM 604 HA PRO A 42 1.921 12.241 -14.328 1.00 0.00 H ATOM 605 1HB PRO A 42 4.194 13.466 -15.175 1.00 0.00 H ATOM 606 2HB PRO A 42 2.590 14.218 -15.284 1.00 0.00 H ATOM 607 1HG PRO A 42 4.748 14.647 -13.302 1.00 0.00 H ATOM 608 2HG PRO A 42 3.642 15.814 -14.032 1.00 0.00 H ATOM 609 1HD PRO A 42 3.353 14.811 -11.510 1.00 0.00 H ATOM 610 2HD PRO A 42 2.002 15.409 -12.498 1.00 0.00 H ATOM 611 N ALA A 43 4.111 11.371 -12.256 1.00 0.00 N ATOM 612 CA ALA A 43 5.156 10.357 -11.938 1.00 0.00 C ATOM 613 C ALA A 43 4.530 9.086 -11.374 1.00 0.00 C ATOM 614 O ALA A 43 5.170 8.058 -11.281 1.00 0.00 O ATOM 615 CB ALA A 43 6.065 11.015 -10.894 1.00 0.00 C ATOM 616 H ALA A 43 3.655 11.853 -11.536 1.00 0.00 H ATOM 617 HA ALA A 43 5.719 10.125 -12.817 1.00 0.00 H ATOM 618 1HB ALA A 43 6.491 10.251 -10.254 1.00 0.00 H ATOM 619 2HB ALA A 43 5.489 11.706 -10.297 1.00 0.00 H ATOM 620 3HB ALA A 43 6.860 11.548 -11.395 1.00 0.00 H ATOM 621 N PHE A 44 3.289 9.139 -10.998 1.00 0.00 N ATOM 622 CA PHE A 44 2.638 7.918 -10.434 1.00 0.00 C ATOM 623 C PHE A 44 1.230 8.232 -9.909 1.00 0.00 C ATOM 624 O PHE A 44 0.643 9.241 -10.242 1.00 0.00 O ATOM 625 CB PHE A 44 3.562 7.489 -9.285 1.00 0.00 C ATOM 626 CG PHE A 44 4.016 8.704 -8.476 1.00 0.00 C ATOM 627 CD1 PHE A 44 3.230 9.871 -8.434 1.00 0.00 C ATOM 628 CD2 PHE A 44 5.218 8.658 -7.747 1.00 0.00 C ATOM 629 CE1 PHE A 44 3.643 10.971 -7.672 1.00 0.00 C ATOM 630 CE2 PHE A 44 5.623 9.766 -6.989 1.00 0.00 C ATOM 631 CZ PHE A 44 4.837 10.917 -6.951 1.00 0.00 C ATOM 632 H PHE A 44 2.792 9.977 -11.085 1.00 0.00 H ATOM 633 HA PHE A 44 2.597 7.138 -11.177 1.00 0.00 H ATOM 634 1HB PHE A 44 3.030 6.809 -8.638 1.00 0.00 H ATOM 635 2HB PHE A 44 4.424 6.986 -9.695 1.00 0.00 H ATOM 636 HD1 PHE A 44 2.312 9.928 -8.987 1.00 0.00 H ATOM 637 HD2 PHE A 44 5.838 7.774 -7.773 1.00 0.00 H ATOM 638 HE1 PHE A 44 3.037 11.864 -7.642 1.00 0.00 H ATOM 639 HE2 PHE A 44 6.543 9.728 -6.428 1.00 0.00 H ATOM 640 HZ PHE A 44 5.152 11.768 -6.364 1.00 0.00 H ATOM 641 N ILE A 45 0.697 7.383 -9.071 1.00 0.00 N ATOM 642 CA ILE A 45 -0.659 7.640 -8.503 1.00 0.00 C ATOM 643 C ILE A 45 -0.584 7.579 -6.975 1.00 0.00 C ATOM 644 O ILE A 45 -0.972 6.605 -6.365 1.00 0.00 O ATOM 645 CB ILE A 45 -1.554 6.525 -9.044 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.655 6.649 -10.565 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.951 6.650 -8.432 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.801 5.565 -11.219 1.00 0.00 C ATOM 649 H ILE A 45 1.195 6.582 -8.804 1.00 0.00 H ATOM 650 HA ILE A 45 -1.026 8.601 -8.824 1.00 0.00 H ATOM 651 HB ILE A 45 -1.131 5.564 -8.785 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.685 6.531 -10.868 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.297 7.621 -10.872 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -2.886 6.535 -7.360 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -3.592 5.881 -8.838 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -3.361 7.621 -8.665 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -0.800 4.684 -10.595 1.00 0.00 H ATOM 658 2HD1 ILE A 45 0.210 5.925 -11.335 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -1.210 5.320 -12.188 1.00 0.00 H ATOM 660 N SER A 46 -0.067 8.614 -6.366 1.00 0.00 N ATOM 661 CA SER A 46 0.067 8.644 -4.876 1.00 0.00 C ATOM 662 C SER A 46 -1.087 7.895 -4.197 1.00 0.00 C ATOM 663 O SER A 46 -2.243 8.110 -4.499 1.00 0.00 O ATOM 664 CB SER A 46 0.027 10.128 -4.512 1.00 0.00 C ATOM 665 OG SER A 46 1.301 10.527 -4.025 1.00 0.00 O ATOM 666 H SER A 46 0.249 9.376 -6.895 1.00 0.00 H ATOM 667 HA SER A 46 1.013 8.222 -4.577 1.00 0.00 H ATOM 668 1HB SER A 46 -0.215 10.708 -5.387 1.00 0.00 H ATOM 669 2HB SER A 46 -0.729 10.292 -3.756 1.00 0.00 H ATOM 670 HG SER A 46 1.169 10.994 -3.196 1.00 0.00 H ATOM 671 N PHE A 47 -0.776 7.017 -3.279 1.00 0.00 N ATOM 672 CA PHE A 47 -1.851 6.255 -2.575 1.00 0.00 C ATOM 673 C PHE A 47 -1.605 6.268 -1.064 1.00 0.00 C ATOM 674 O PHE A 47 -0.481 6.331 -0.607 1.00 0.00 O ATOM 675 CB PHE A 47 -1.746 4.820 -3.100 1.00 0.00 C ATOM 676 CG PHE A 47 -2.571 4.665 -4.353 1.00 0.00 C ATOM 677 CD1 PHE A 47 -3.963 4.802 -4.299 1.00 0.00 C ATOM 678 CD2 PHE A 47 -1.942 4.376 -5.569 1.00 0.00 C ATOM 679 CE1 PHE A 47 -4.726 4.650 -5.464 1.00 0.00 C ATOM 680 CE2 PHE A 47 -2.704 4.227 -6.734 1.00 0.00 C ATOM 681 CZ PHE A 47 -4.096 4.363 -6.681 1.00 0.00 C ATOM 682 H PHE A 47 0.164 6.861 -3.048 1.00 0.00 H ATOM 683 HA PHE A 47 -2.821 6.664 -2.807 1.00 0.00 H ATOM 684 1HB PHE A 47 -0.715 4.592 -3.318 1.00 0.00 H ATOM 685 2HB PHE A 47 -2.111 4.138 -2.346 1.00 0.00 H ATOM 686 HD1 PHE A 47 -4.449 5.024 -3.361 1.00 0.00 H ATOM 687 HD2 PHE A 47 -0.867 4.271 -5.610 1.00 0.00 H ATOM 688 HE1 PHE A 47 -5.799 4.755 -5.423 1.00 0.00 H ATOM 689 HE2 PHE A 47 -2.218 4.005 -7.673 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.684 4.247 -7.579 1.00 0.00 H ATOM 691 N VAL A 48 -2.647 6.189 -0.287 1.00 0.00 N ATOM 692 CA VAL A 48 -2.475 6.173 1.193 1.00 0.00 C ATOM 693 C VAL A 48 -3.270 5.015 1.783 1.00 0.00 C ATOM 694 O VAL A 48 -4.485 5.031 1.829 1.00 0.00 O ATOM 695 CB VAL A 48 -3.000 7.521 1.680 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.319 7.442 3.175 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.918 8.574 1.453 1.00 0.00 C ATOM 698 H VAL A 48 -3.545 6.123 -0.676 1.00 0.00 H ATOM 699 HA VAL A 48 -1.430 6.071 1.450 1.00 0.00 H ATOM 700 HB VAL A 48 -3.890 7.787 1.131 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -2.959 6.504 3.571 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -4.387 7.507 3.319 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -2.836 8.259 3.690 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.921 9.278 2.272 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -2.111 9.094 0.526 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -0.955 8.086 1.399 1.00 0.00 H ATOM 707 N PHE A 49 -2.578 4.005 2.217 1.00 0.00 N ATOM 708 CA PHE A 49 -3.257 2.816 2.797 1.00 0.00 C ATOM 709 C PHE A 49 -3.356 2.945 4.317 1.00 0.00 C ATOM 710 O PHE A 49 -2.909 3.912 4.900 1.00 0.00 O ATOM 711 CB PHE A 49 -2.358 1.644 2.422 1.00 0.00 C ATOM 712 CG PHE A 49 -2.815 1.067 1.108 1.00 0.00 C ATOM 713 CD1 PHE A 49 -2.177 1.442 -0.080 1.00 0.00 C ATOM 714 CD2 PHE A 49 -3.877 0.162 1.080 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.606 0.908 -1.300 1.00 0.00 C ATOM 716 CE2 PHE A 49 -4.306 -0.374 -0.137 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.671 -0.001 -1.329 1.00 0.00 C ATOM 718 H PHE A 49 -1.601 4.026 2.149 1.00 0.00 H ATOM 719 HA PHE A 49 -4.235 2.686 2.361 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.340 1.992 2.329 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.415 0.887 3.188 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.356 2.143 -0.057 1.00 0.00 H ATOM 723 HD2 PHE A 49 -4.366 -0.126 1.999 1.00 0.00 H ATOM 724 HE1 PHE A 49 -2.116 1.195 -2.217 1.00 0.00 H ATOM 725 HE2 PHE A 49 -5.126 -1.072 -0.154 1.00 0.00 H ATOM 726 HZ PHE A 49 -4.003 -0.413 -2.271 1.00 0.00 H ATOM 727 N SER A 50 -3.936 1.971 4.960 1.00 0.00 N ATOM 728 CA SER A 50 -4.060 2.033 6.447 1.00 0.00 C ATOM 729 C SER A 50 -4.354 0.643 7.019 1.00 0.00 C ATOM 730 O SER A 50 -4.835 -0.236 6.330 1.00 0.00 O ATOM 731 CB SER A 50 -5.230 2.981 6.710 1.00 0.00 C ATOM 732 OG SER A 50 -4.771 4.324 6.634 1.00 0.00 O ATOM 733 H SER A 50 -4.286 1.196 4.466 1.00 0.00 H ATOM 734 HA SER A 50 -3.158 2.434 6.881 1.00 0.00 H ATOM 735 1HB SER A 50 -5.996 2.826 5.970 1.00 0.00 H ATOM 736 2HB SER A 50 -5.637 2.783 7.693 1.00 0.00 H ATOM 737 HG SER A 50 -4.652 4.545 5.708 1.00 0.00 H ATOM 738 N ASP A 51 -4.068 0.439 8.276 1.00 0.00 N ATOM 739 CA ASP A 51 -4.329 -0.892 8.897 1.00 0.00 C ATOM 740 C ASP A 51 -4.142 -0.808 10.419 1.00 0.00 C ATOM 741 O ASP A 51 -4.535 0.156 11.044 1.00 0.00 O ATOM 742 CB ASP A 51 -3.300 -1.831 8.262 1.00 0.00 C ATOM 743 CG ASP A 51 -1.890 -1.287 8.499 1.00 0.00 C ATOM 744 OD1 ASP A 51 -1.321 -0.747 7.564 1.00 0.00 O ATOM 745 OD2 ASP A 51 -1.403 -1.421 9.609 1.00 0.00 O ATOM 746 H ASP A 51 -3.683 1.161 8.814 1.00 0.00 H ATOM 747 HA ASP A 51 -5.326 -1.226 8.660 1.00 0.00 H ATOM 748 1HB ASP A 51 -3.387 -2.814 8.699 1.00 0.00 H ATOM 749 2HB ASP A 51 -3.482 -1.894 7.200 1.00 0.00 H ATOM 750 N PHE A 52 -3.556 -1.810 11.022 1.00 0.00 N ATOM 751 CA PHE A 52 -3.361 -1.779 12.502 1.00 0.00 C ATOM 752 C PHE A 52 -1.935 -1.344 12.856 1.00 0.00 C ATOM 753 O PHE A 52 -1.352 -0.499 12.207 1.00 0.00 O ATOM 754 CB PHE A 52 -3.606 -3.219 12.958 1.00 0.00 C ATOM 755 CG PHE A 52 -4.176 -3.218 14.357 1.00 0.00 C ATOM 756 CD1 PHE A 52 -5.250 -2.379 14.675 1.00 0.00 C ATOM 757 CD2 PHE A 52 -3.629 -4.055 15.337 1.00 0.00 C ATOM 758 CE1 PHE A 52 -5.778 -2.378 15.973 1.00 0.00 C ATOM 759 CE2 PHE A 52 -4.157 -4.054 16.634 1.00 0.00 C ATOM 760 CZ PHE A 52 -5.232 -3.215 16.952 1.00 0.00 C ATOM 761 H PHE A 52 -3.251 -2.583 10.505 1.00 0.00 H ATOM 762 HA PHE A 52 -4.081 -1.121 12.963 1.00 0.00 H ATOM 763 1HB PHE A 52 -4.305 -3.696 12.285 1.00 0.00 H ATOM 764 2HB PHE A 52 -2.674 -3.761 12.951 1.00 0.00 H ATOM 765 HD1 PHE A 52 -5.672 -1.732 13.920 1.00 0.00 H ATOM 766 HD2 PHE A 52 -2.800 -4.703 15.093 1.00 0.00 H ATOM 767 HE1 PHE A 52 -6.608 -1.731 16.217 1.00 0.00 H ATOM 768 HE2 PHE A 52 -3.736 -4.701 17.390 1.00 0.00 H ATOM 769 HZ PHE A 52 -5.639 -3.214 17.952 1.00 0.00 H ATOM 770 N THR A 53 -1.377 -1.921 13.889 1.00 0.00 N ATOM 771 CA THR A 53 0.010 -1.557 14.306 1.00 0.00 C ATOM 772 C THR A 53 0.193 -0.038 14.318 1.00 0.00 C ATOM 773 O THR A 53 -0.741 0.714 14.121 1.00 0.00 O ATOM 774 CB THR A 53 0.925 -2.195 13.261 1.00 0.00 C ATOM 775 OG1 THR A 53 0.673 -1.614 11.989 1.00 0.00 O ATOM 776 CG2 THR A 53 0.662 -3.699 13.196 1.00 0.00 C ATOM 777 H THR A 53 -1.873 -2.598 14.394 1.00 0.00 H ATOM 778 HA THR A 53 0.226 -1.969 15.279 1.00 0.00 H ATOM 779 HB THR A 53 1.953 -2.027 13.535 1.00 0.00 H ATOM 780 HG1 THR A 53 -0.019 -2.126 11.562 1.00 0.00 H ATOM 781 1HG2 THR A 53 0.015 -3.986 14.011 1.00 0.00 H ATOM 782 2HG2 THR A 53 1.600 -4.231 13.275 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.189 -3.941 12.256 1.00 0.00 H ATOM 784 N LYS A 54 1.396 0.416 14.546 1.00 0.00 N ATOM 785 CA LYS A 54 1.653 1.884 14.567 1.00 0.00 C ATOM 786 C LYS A 54 3.041 2.173 13.989 1.00 0.00 C ATOM 787 O LYS A 54 4.036 1.660 14.460 1.00 0.00 O ATOM 788 CB LYS A 54 1.587 2.282 16.042 1.00 0.00 C ATOM 789 CG LYS A 54 0.746 3.553 16.189 1.00 0.00 C ATOM 790 CD LYS A 54 -0.673 3.181 16.626 1.00 0.00 C ATOM 791 CE LYS A 54 -0.763 3.212 18.154 1.00 0.00 C ATOM 792 NZ LYS A 54 -1.125 4.617 18.491 1.00 0.00 N ATOM 793 H LYS A 54 2.136 -0.212 14.700 1.00 0.00 H ATOM 794 HA LYS A 54 0.894 2.408 14.008 1.00 0.00 H ATOM 795 1HB LYS A 54 1.137 1.482 16.612 1.00 0.00 H ATOM 796 2HB LYS A 54 2.584 2.469 16.410 1.00 0.00 H ATOM 797 1HG LYS A 54 1.195 4.198 16.931 1.00 0.00 H ATOM 798 2HG LYS A 54 0.705 4.068 15.242 1.00 0.00 H ATOM 799 1HD LYS A 54 -1.374 3.888 16.209 1.00 0.00 H ATOM 800 2HD LYS A 54 -0.909 2.188 16.275 1.00 0.00 H ATOM 801 1HE LYS A 54 -1.529 2.531 18.498 1.00 0.00 H ATOM 802 2HE LYS A 54 0.190 2.961 18.594 1.00 0.00 H ATOM 803 1HZ LYS A 54 -0.521 5.270 17.952 1.00 0.00 H ATOM 804 2HZ LYS A 54 -0.986 4.776 19.509 1.00 0.00 H ATOM 805 3HZ LYS A 54 -2.120 4.788 18.246 1.00 0.00 H ATOM 806 N ASN A 55 3.114 2.980 12.967 1.00 0.00 N ATOM 807 CA ASN A 55 4.441 3.286 12.358 1.00 0.00 C ATOM 808 C ASN A 55 5.372 3.915 13.396 1.00 0.00 C ATOM 809 O ASN A 55 4.985 4.786 14.149 1.00 0.00 O ATOM 810 CB ASN A 55 4.145 4.278 11.232 1.00 0.00 C ATOM 811 CG ASN A 55 4.765 3.771 9.928 1.00 0.00 C ATOM 812 OD1 ASN A 55 4.070 3.568 8.952 1.00 0.00 O ATOM 813 ND2 ASN A 55 6.052 3.559 9.867 1.00 0.00 N ATOM 814 H ASN A 55 2.299 3.378 12.595 1.00 0.00 H ATOM 815 HA ASN A 55 4.882 2.391 11.951 1.00 0.00 H ATOM 816 1HB ASN A 55 3.077 4.376 11.110 1.00 0.00 H ATOM 817 2HB ASN A 55 4.570 5.240 11.481 1.00 0.00 H ATOM 818 1HD2 ASN A 55 6.613 3.721 10.654 1.00 0.00 H ATOM 819 2HD2 ASN A 55 6.457 3.238 9.034 1.00 0.00 H ATOM 820 N ASP A 56 6.603 3.484 13.433 1.00 0.00 N ATOM 821 CA ASP A 56 7.566 4.060 14.410 1.00 0.00 C ATOM 822 C ASP A 56 8.645 4.840 13.657 1.00 0.00 C ATOM 823 O ASP A 56 9.463 5.521 14.245 1.00 0.00 O ATOM 824 CB ASP A 56 8.173 2.852 15.127 1.00 0.00 C ATOM 825 CG ASP A 56 8.316 3.157 16.618 1.00 0.00 C ATOM 826 OD1 ASP A 56 7.320 3.079 17.318 1.00 0.00 O ATOM 827 OD2 ASP A 56 9.421 3.464 17.035 1.00 0.00 O ATOM 828 H ASP A 56 6.897 2.786 12.809 1.00 0.00 H ATOM 829 HA ASP A 56 7.056 4.695 15.116 1.00 0.00 H ATOM 830 1HB ASP A 56 7.526 1.996 14.995 1.00 0.00 H ATOM 831 2HB ASP A 56 9.145 2.636 14.709 1.00 0.00 H ATOM 832 N ILE A 57 8.643 4.747 12.356 1.00 0.00 N ATOM 833 CA ILE A 57 9.648 5.467 11.546 1.00 0.00 C ATOM 834 C ILE A 57 9.284 6.938 11.450 1.00 0.00 C ATOM 835 O ILE A 57 8.232 7.371 11.879 1.00 0.00 O ATOM 836 CB ILE A 57 9.583 4.760 10.188 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.631 3.648 10.155 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.823 5.734 9.052 1.00 0.00 C ATOM 839 CD1 ILE A 57 10.827 3.151 8.720 1.00 0.00 C ATOM 840 H ILE A 57 7.977 4.197 11.902 1.00 0.00 H ATOM 841 HA ILE A 57 10.632 5.366 11.972 1.00 0.00 H ATOM 842 HB ILE A 57 8.609 4.339 10.062 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.565 4.032 10.536 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.301 2.830 10.775 1.00 0.00 H ATOM 845 1HG2 ILE A 57 9.056 6.489 9.081 1.00 0.00 H ATOM 846 2HG2 ILE A 57 9.773 5.205 8.115 1.00 0.00 H ATOM 847 3HG2 ILE A 57 10.793 6.192 9.161 1.00 0.00 H ATOM 848 1HD1 ILE A 57 11.464 2.278 8.726 1.00 0.00 H ATOM 849 2HD1 ILE A 57 11.286 3.930 8.129 1.00 0.00 H ATOM 850 3HD1 ILE A 57 9.869 2.894 8.294 1.00 0.00 H ATOM 851 N VAL A 58 10.167 7.705 10.908 1.00 0.00 N ATOM 852 CA VAL A 58 9.923 9.157 10.788 1.00 0.00 C ATOM 853 C VAL A 58 9.032 9.466 9.593 1.00 0.00 C ATOM 854 O VAL A 58 8.234 10.381 9.618 1.00 0.00 O ATOM 855 CB VAL A 58 11.318 9.749 10.609 1.00 0.00 C ATOM 856 CG1 VAL A 58 11.776 9.590 9.157 1.00 0.00 C ATOM 857 CG2 VAL A 58 11.278 11.222 10.973 1.00 0.00 C ATOM 858 H VAL A 58 11.011 7.320 10.590 1.00 0.00 H ATOM 859 HA VAL A 58 9.481 9.531 11.681 1.00 0.00 H ATOM 860 HB VAL A 58 12.010 9.236 11.260 1.00 0.00 H ATOM 861 1HG1 VAL A 58 11.910 8.542 8.936 1.00 0.00 H ATOM 862 2HG1 VAL A 58 12.712 10.111 9.017 1.00 0.00 H ATOM 863 3HG1 VAL A 58 11.029 10.005 8.496 1.00 0.00 H ATOM 864 1HG2 VAL A 58 12.266 11.641 10.881 1.00 0.00 H ATOM 865 2HG2 VAL A 58 10.933 11.322 11.991 1.00 0.00 H ATOM 866 3HG2 VAL A 58 10.599 11.735 10.308 1.00 0.00 H ATOM 867 N GLN A 59 9.172 8.698 8.561 1.00 0.00 N ATOM 868 CA GLN A 59 8.354 8.904 7.324 1.00 0.00 C ATOM 869 C GLN A 59 8.047 10.387 7.111 1.00 0.00 C ATOM 870 O GLN A 59 8.782 11.256 7.537 1.00 0.00 O ATOM 871 CB GLN A 59 7.063 8.124 7.559 1.00 0.00 C ATOM 872 CG GLN A 59 6.395 8.627 8.836 1.00 0.00 C ATOM 873 CD GLN A 59 4.966 8.086 8.913 1.00 0.00 C ATOM 874 OE1 GLN A 59 4.363 7.788 7.902 1.00 0.00 O ATOM 875 NE2 GLN A 59 4.396 7.946 10.079 1.00 0.00 N ATOM 876 H GLN A 59 9.823 7.972 8.603 1.00 0.00 H ATOM 877 HA GLN A 59 8.869 8.507 6.468 1.00 0.00 H ATOM 878 1HB GLN A 59 6.397 8.261 6.722 1.00 0.00 H ATOM 879 2HB GLN A 59 7.291 7.082 7.663 1.00 0.00 H ATOM 880 1HG GLN A 59 6.959 8.288 9.693 1.00 0.00 H ATOM 881 2HG GLN A 59 6.372 9.706 8.824 1.00 0.00 H ATOM 882 1HE2 GLN A 59 4.883 8.186 10.895 1.00 0.00 H ATOM 883 2HE2 GLN A 59 3.481 7.600 10.138 1.00 0.00 H ATOM 884 N ASN A 60 6.961 10.675 6.455 1.00 0.00 N ATOM 885 CA ASN A 60 6.589 12.099 6.206 1.00 0.00 C ATOM 886 C ASN A 60 5.195 12.379 6.776 1.00 0.00 C ATOM 887 O ASN A 60 4.666 11.598 7.541 1.00 0.00 O ATOM 888 CB ASN A 60 6.595 12.252 4.683 1.00 0.00 C ATOM 889 CG ASN A 60 6.940 13.696 4.316 1.00 0.00 C ATOM 890 OD1 ASN A 60 7.832 14.284 4.894 1.00 0.00 O ATOM 891 ND2 ASN A 60 6.265 14.296 3.374 1.00 0.00 N ATOM 892 H ASN A 60 6.388 9.952 6.127 1.00 0.00 H ATOM 893 HA ASN A 60 7.318 12.761 6.647 1.00 0.00 H ATOM 894 1HB ASN A 60 7.331 11.586 4.257 1.00 0.00 H ATOM 895 2HB ASN A 60 5.619 12.006 4.292 1.00 0.00 H ATOM 896 1HD2 ASN A 60 5.545 13.822 2.909 1.00 0.00 H ATOM 897 2HD2 ASN A 60 6.480 15.221 3.131 1.00 0.00 H ATOM 898 N TYR A 61 4.591 13.481 6.412 1.00 0.00 N ATOM 899 CA TYR A 61 3.230 13.783 6.947 1.00 0.00 C ATOM 900 C TYR A 61 2.288 12.611 6.700 1.00 0.00 C ATOM 901 O TYR A 61 1.390 12.347 7.472 1.00 0.00 O ATOM 902 CB TYR A 61 2.734 14.993 6.189 1.00 0.00 C ATOM 903 CG TYR A 61 1.462 15.471 6.850 1.00 0.00 C ATOM 904 CD1 TYR A 61 1.492 15.995 8.148 1.00 0.00 C ATOM 905 CD2 TYR A 61 0.256 15.400 6.154 1.00 0.00 C ATOM 906 CE1 TYR A 61 0.309 16.445 8.748 1.00 0.00 C ATOM 907 CE2 TYR A 61 -0.922 15.849 6.747 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.900 16.373 8.047 1.00 0.00 C ATOM 909 OH TYR A 61 -2.068 16.814 8.635 1.00 0.00 O ATOM 910 H TYR A 61 5.027 14.102 5.794 1.00 0.00 H ATOM 911 HA TYR A 61 3.274 14.023 7.990 1.00 0.00 H ATOM 912 1HB TYR A 61 3.480 15.774 6.215 1.00 0.00 H ATOM 913 2HB TYR A 61 2.526 14.721 5.164 1.00 0.00 H ATOM 914 HD1 TYR A 61 2.425 16.059 8.683 1.00 0.00 H ATOM 915 HD2 TYR A 61 0.238 15.003 5.152 1.00 0.00 H ATOM 916 HE1 TYR A 61 0.332 16.854 9.743 1.00 0.00 H ATOM 917 HE2 TYR A 61 -1.845 15.803 6.197 1.00 0.00 H ATOM 918 HH TYR A 61 -2.793 16.620 8.038 1.00 0.00 H ATOM 919 N LEU A 62 2.468 11.910 5.618 1.00 0.00 N ATOM 920 CA LEU A 62 1.560 10.771 5.329 1.00 0.00 C ATOM 921 C LEU A 62 0.113 11.270 5.323 1.00 0.00 C ATOM 922 O LEU A 62 -0.821 10.513 5.490 1.00 0.00 O ATOM 923 CB LEU A 62 1.798 9.780 6.478 1.00 0.00 C ATOM 924 CG LEU A 62 1.032 8.465 6.245 1.00 0.00 C ATOM 925 CD1 LEU A 62 -0.299 8.506 6.999 1.00 0.00 C ATOM 926 CD2 LEU A 62 0.761 8.252 4.750 1.00 0.00 C ATOM 927 H LEU A 62 3.189 12.141 4.995 1.00 0.00 H ATOM 928 HA LEU A 62 1.811 10.315 4.385 1.00 0.00 H ATOM 929 1HB LEU A 62 2.855 9.567 6.550 1.00 0.00 H ATOM 930 2HB LEU A 62 1.464 10.225 7.404 1.00 0.00 H ATOM 931 HG LEU A 62 1.623 7.641 6.622 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -0.258 7.826 7.837 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -1.098 8.212 6.336 1.00 0.00 H ATOM 934 3HD1 LEU A 62 -0.478 9.509 7.358 1.00 0.00 H ATOM 935 1HD2 LEU A 62 0.236 9.108 4.355 1.00 0.00 H ATOM 936 2HD2 LEU A 62 0.156 7.368 4.616 1.00 0.00 H ATOM 937 3HD2 LEU A 62 1.699 8.132 4.229 1.00 0.00 H ATOM 938 N TYR A 63 -0.076 12.550 5.130 1.00 0.00 N ATOM 939 CA TYR A 63 -1.453 13.106 5.114 1.00 0.00 C ATOM 940 C TYR A 63 -2.236 12.595 6.322 1.00 0.00 C ATOM 941 O TYR A 63 -1.669 12.223 7.330 1.00 0.00 O ATOM 942 CB TYR A 63 -2.067 12.580 3.829 1.00 0.00 C ATOM 943 CG TYR A 63 -2.458 13.755 2.980 1.00 0.00 C ATOM 944 CD1 TYR A 63 -3.766 13.876 2.497 1.00 0.00 C ATOM 945 CD2 TYR A 63 -1.506 14.733 2.685 1.00 0.00 C ATOM 946 CE1 TYR A 63 -4.119 14.979 1.713 1.00 0.00 C ATOM 947 CE2 TYR A 63 -1.858 15.829 1.904 1.00 0.00 C ATOM 948 CZ TYR A 63 -3.163 15.956 1.414 1.00 0.00 C ATOM 949 OH TYR A 63 -3.506 17.044 0.640 1.00 0.00 O ATOM 950 H TYR A 63 0.688 13.141 4.997 1.00 0.00 H ATOM 951 HA TYR A 63 -1.431 14.189 5.089 1.00 0.00 H ATOM 952 1HB TYR A 63 -1.345 11.972 3.302 1.00 0.00 H ATOM 953 2HB TYR A 63 -2.937 11.993 4.061 1.00 0.00 H ATOM 954 HD1 TYR A 63 -4.500 13.118 2.727 1.00 0.00 H ATOM 955 HD2 TYR A 63 -0.495 14.644 3.067 1.00 0.00 H ATOM 956 HE1 TYR A 63 -5.128 15.079 1.341 1.00 0.00 H ATOM 957 HE2 TYR A 63 -1.124 16.574 1.676 1.00 0.00 H ATOM 958 HH TYR A 63 -3.157 16.900 -0.243 1.00 0.00 H ATOM 959 N ASP A 64 -3.533 12.558 6.223 1.00 0.00 N ATOM 960 CA ASP A 64 -4.352 12.053 7.358 1.00 0.00 C ATOM 961 C ASP A 64 -5.470 11.157 6.822 1.00 0.00 C ATOM 962 O ASP A 64 -6.392 10.807 7.533 1.00 0.00 O ATOM 963 CB ASP A 64 -4.930 13.301 8.027 1.00 0.00 C ATOM 964 CG ASP A 64 -4.274 13.501 9.396 1.00 0.00 C ATOM 965 OD1 ASP A 64 -4.514 14.533 10.001 1.00 0.00 O ATOM 966 OD2 ASP A 64 -3.543 12.619 9.818 1.00 0.00 O ATOM 967 H ASP A 64 -3.969 12.852 5.396 1.00 0.00 H ATOM 968 HA ASP A 64 -3.735 11.509 8.055 1.00 0.00 H ATOM 969 1HB ASP A 64 -4.739 14.163 7.407 1.00 0.00 H ATOM 970 2HB ASP A 64 -5.996 13.179 8.157 1.00 0.00 H ATOM 971 N ARG A 65 -5.385 10.784 5.568 1.00 0.00 N ATOM 972 CA ARG A 65 -6.431 9.910 4.958 1.00 0.00 C ATOM 973 C ARG A 65 -7.806 10.255 5.526 1.00 0.00 C ATOM 974 O ARG A 65 -8.551 9.386 5.929 1.00 0.00 O ATOM 975 CB ARG A 65 -6.031 8.480 5.329 1.00 0.00 C ATOM 976 CG ARG A 65 -6.110 8.291 6.845 1.00 0.00 C ATOM 977 CD ARG A 65 -5.875 6.817 7.181 1.00 0.00 C ATOM 978 NE ARG A 65 -7.189 6.157 6.957 1.00 0.00 N ATOM 979 CZ ARG A 65 -7.563 5.173 7.726 1.00 0.00 C ATOM 980 NH1 ARG A 65 -6.687 4.571 8.484 1.00 0.00 N ATOM 981 NH2 ARG A 65 -8.809 4.790 7.735 1.00 0.00 N ATOM 982 H ARG A 65 -4.627 11.082 5.023 1.00 0.00 H ATOM 983 HA ARG A 65 -6.431 10.022 3.886 1.00 0.00 H ATOM 984 1HB ARG A 65 -6.702 7.785 4.847 1.00 0.00 H ATOM 985 2HB ARG A 65 -5.021 8.293 4.999 1.00 0.00 H ATOM 986 1HG ARG A 65 -5.354 8.895 7.324 1.00 0.00 H ATOM 987 2HG ARG A 65 -7.087 8.586 7.197 1.00 0.00 H ATOM 988 1HD ARG A 65 -5.124 6.398 6.525 1.00 0.00 H ATOM 989 2HD ARG A 65 -5.577 6.709 8.213 1.00 0.00 H ATOM 990 HE ARG A 65 -7.774 6.461 6.231 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -5.731 4.864 8.474 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -6.973 3.818 9.077 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -9.478 5.250 7.151 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -9.097 4.037 8.327 1.00 0.00 H ATOM 995 N TYR A 66 -8.128 11.527 5.561 1.00 0.00 N ATOM 996 CA TYR A 66 -9.450 11.984 6.104 1.00 0.00 C ATOM 997 C TYR A 66 -10.510 10.892 5.978 1.00 0.00 C ATOM 998 O TYR A 66 -11.157 10.755 4.958 1.00 0.00 O ATOM 999 CB TYR A 66 -9.858 13.215 5.273 1.00 0.00 C ATOM 1000 CG TYR A 66 -9.113 13.250 3.954 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -8.129 14.222 3.731 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -9.404 12.308 2.960 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -7.438 14.253 2.516 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -8.712 12.339 1.743 1.00 0.00 C ATOM 1005 CZ TYR A 66 -7.729 13.311 1.521 1.00 0.00 C ATOM 1006 OH TYR A 66 -7.048 13.343 0.322 1.00 0.00 O ATOM 1007 H TYR A 66 -7.488 12.191 5.231 1.00 0.00 H ATOM 1008 HA TYR A 66 -9.343 12.270 7.138 1.00 0.00 H ATOM 1009 1HB TYR A 66 -10.920 13.177 5.080 1.00 0.00 H ATOM 1010 2HB TYR A 66 -9.632 14.109 5.833 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -7.904 14.952 4.494 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -10.162 11.557 3.132 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -6.680 15.004 2.348 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -8.937 11.613 0.975 1.00 0.00 H ATOM 1015 HH TYR A 66 -6.140 13.083 0.491 1.00 0.00 H ATOM 1016 N LEU A 67 -10.687 10.116 7.012 1.00 0.00 N ATOM 1017 CA LEU A 67 -11.705 9.029 6.971 1.00 0.00 C ATOM 1018 C LEU A 67 -13.002 9.551 6.343 1.00 0.00 C ATOM 1019 O LEU A 67 -13.158 10.733 6.108 1.00 0.00 O ATOM 1020 CB LEU A 67 -11.927 8.651 8.439 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.920 7.575 8.857 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -9.495 8.069 8.600 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -11.082 7.275 10.348 1.00 0.00 C ATOM 1024 H LEU A 67 -10.150 10.250 7.820 1.00 0.00 H ATOM 1025 HA LEU A 67 -11.332 8.179 6.423 1.00 0.00 H ATOM 1026 1HB LEU A 67 -11.796 9.526 9.058 1.00 0.00 H ATOM 1027 2HB LEU A 67 -12.929 8.269 8.565 1.00 0.00 H ATOM 1028 HG LEU A 67 -11.096 6.675 8.286 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -8.803 7.252 8.742 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -9.257 8.865 9.293 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -9.415 8.435 7.589 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -11.908 7.847 10.743 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -10.174 7.545 10.870 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -11.276 6.222 10.484 1.00 0.00 H ATOM 1035 N ILE A 68 -13.935 8.681 6.073 1.00 0.00 N ATOM 1036 CA ILE A 68 -15.221 9.130 5.461 1.00 0.00 C ATOM 1037 C ILE A 68 -15.697 10.412 6.135 1.00 0.00 C ATOM 1038 O ILE A 68 -16.256 11.292 5.511 1.00 0.00 O ATOM 1039 CB ILE A 68 -16.201 7.992 5.730 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -15.678 6.723 5.052 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -17.577 8.362 5.171 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -16.753 5.634 5.061 1.00 0.00 C ATOM 1043 H ILE A 68 -13.790 7.734 6.274 1.00 0.00 H ATOM 1044 HA ILE A 68 -15.106 9.278 4.400 1.00 0.00 H ATOM 1045 HB ILE A 68 -16.277 7.828 6.796 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -15.406 6.951 4.031 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -14.808 6.370 5.584 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -17.751 9.419 5.313 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -18.340 7.801 5.691 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -17.614 8.130 4.117 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -16.485 4.872 5.777 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -16.826 5.193 4.078 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -17.704 6.063 5.333 1.00 0.00 H ATOM 1054 N ASP A 69 -15.471 10.519 7.411 1.00 0.00 N ATOM 1055 CA ASP A 69 -15.897 11.742 8.145 1.00 0.00 C ATOM 1056 C ASP A 69 -14.846 12.842 7.977 1.00 0.00 C ATOM 1057 O ASP A 69 -13.702 12.678 8.352 1.00 0.00 O ATOM 1058 CB ASP A 69 -15.989 11.312 9.611 1.00 0.00 C ATOM 1059 CG ASP A 69 -16.922 10.106 9.734 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -17.559 9.771 8.751 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -16.980 9.537 10.812 1.00 0.00 O ATOM 1062 H ASP A 69 -15.014 9.792 7.885 1.00 0.00 H ATOM 1063 HA ASP A 69 -16.859 12.078 7.796 1.00 0.00 H ATOM 1064 1HB ASP A 69 -15.005 11.045 9.969 1.00 0.00 H ATOM 1065 2HB ASP A 69 -16.379 12.128 10.201 1.00 0.00 H ATOM 1066 N TYR A 70 -15.219 13.964 7.420 1.00 0.00 N ATOM 1067 CA TYR A 70 -14.225 15.064 7.242 1.00 0.00 C ATOM 1068 C TYR A 70 -14.243 15.975 8.465 1.00 0.00 C ATOM 1069 O TYR A 70 -13.972 17.157 8.385 1.00 0.00 O ATOM 1070 CB TYR A 70 -14.673 15.815 5.988 1.00 0.00 C ATOM 1071 CG TYR A 70 -14.365 14.977 4.781 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -13.900 13.667 4.940 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.534 15.512 3.506 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -13.608 12.895 3.826 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -14.241 14.743 2.384 1.00 0.00 C ATOM 1076 CZ TYR A 70 -13.775 13.427 2.540 1.00 0.00 C ATOM 1077 OH TYR A 70 -13.489 12.652 1.434 1.00 0.00 O ATOM 1078 H TYR A 70 -16.146 14.085 7.124 1.00 0.00 H ATOM 1079 HA TYR A 70 -13.239 14.644 7.080 1.00 0.00 H ATOM 1080 1HB TYR A 70 -15.733 16.004 6.034 1.00 0.00 H ATOM 1081 2HB TYR A 70 -14.139 16.749 5.913 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -13.771 13.255 5.935 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.894 16.523 3.389 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -13.247 11.893 3.958 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -14.367 15.171 1.400 1.00 0.00 H ATOM 1086 HH TYR A 70 -13.665 11.737 1.660 1.00 0.00 H ATOM 1087 N GLU A 71 -14.570 15.423 9.597 1.00 0.00 N ATOM 1088 CA GLU A 71 -14.622 16.225 10.844 1.00 0.00 C ATOM 1089 C GLU A 71 -13.297 16.089 11.598 1.00 0.00 C ATOM 1090 O GLU A 71 -12.664 17.065 11.949 1.00 0.00 O ATOM 1091 CB GLU A 71 -15.804 15.618 11.614 1.00 0.00 C ATOM 1092 CG GLU A 71 -15.440 15.380 13.076 1.00 0.00 C ATOM 1093 CD GLU A 71 -15.051 16.705 13.735 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -14.686 16.681 14.898 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -15.124 17.722 13.064 1.00 0.00 O ATOM 1096 H GLU A 71 -14.785 14.468 9.627 1.00 0.00 H ATOM 1097 HA GLU A 71 -14.823 17.257 10.623 1.00 0.00 H ATOM 1098 1HB GLU A 71 -16.640 16.289 11.561 1.00 0.00 H ATOM 1099 2HB GLU A 71 -16.076 14.676 11.160 1.00 0.00 H ATOM 1100 1HG GLU A 71 -16.286 14.954 13.591 1.00 0.00 H ATOM 1101 2HG GLU A 71 -14.609 14.700 13.120 1.00 0.00 H ATOM 1102 N ASN A 72 -12.875 14.884 11.845 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.591 14.682 12.574 1.00 0.00 C ATOM 1104 C ASN A 72 -10.608 13.892 11.711 1.00 0.00 C ATOM 1105 O ASN A 72 -10.946 13.393 10.655 1.00 0.00 O ATOM 1106 CB ASN A 72 -11.956 13.890 13.830 1.00 0.00 C ATOM 1107 CG ASN A 72 -10.817 13.981 14.851 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -9.688 13.648 14.552 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -11.068 14.420 16.054 1.00 0.00 N ATOM 1110 H ASN A 72 -13.406 14.112 11.553 1.00 0.00 H ATOM 1111 HA ASN A 72 -11.165 15.633 12.853 1.00 0.00 H ATOM 1112 1HB ASN A 72 -12.853 14.299 14.259 1.00 0.00 H ATOM 1113 2HB ASN A 72 -12.119 12.855 13.569 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -11.979 14.688 16.298 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -10.346 14.482 16.713 1.00 0.00 H ATOM 1116 N LYS A 73 -9.395 13.772 12.161 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.376 13.012 11.383 1.00 0.00 C ATOM 1118 C LYS A 73 -7.694 11.991 12.292 1.00 0.00 C ATOM 1119 O LYS A 73 -8.042 11.846 13.447 1.00 0.00 O ATOM 1120 CB LYS A 73 -7.349 14.051 10.908 1.00 0.00 C ATOM 1121 CG LYS A 73 -8.047 15.350 10.490 1.00 0.00 C ATOM 1122 CD LYS A 73 -7.018 16.483 10.451 1.00 0.00 C ATOM 1123 CE LYS A 73 -7.685 17.768 9.953 1.00 0.00 C ATOM 1124 NZ LYS A 73 -8.527 18.228 11.093 1.00 0.00 N ATOM 1125 H LYS A 73 -9.154 14.180 13.019 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.830 12.525 10.535 1.00 0.00 H ATOM 1127 1HB LYS A 73 -6.660 14.260 11.713 1.00 0.00 H ATOM 1128 2HB LYS A 73 -6.803 13.653 10.066 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.485 15.224 9.510 1.00 0.00 H ATOM 1130 2HG LYS A 73 -8.819 15.595 11.202 1.00 0.00 H ATOM 1131 1HD LYS A 73 -6.625 16.646 11.444 1.00 0.00 H ATOM 1132 2HD LYS A 73 -6.212 16.218 9.785 1.00 0.00 H ATOM 1133 1HE LYS A 73 -6.936 18.509 9.712 1.00 0.00 H ATOM 1134 2HE LYS A 73 -8.303 17.565 9.094 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -9.326 18.785 10.731 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -7.953 18.815 11.733 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -8.889 17.404 11.612 1.00 0.00 H ATOM 1138 N LEU A 74 -6.712 11.297 11.792 1.00 0.00 N ATOM 1139 CA LEU A 74 -5.997 10.305 12.643 1.00 0.00 C ATOM 1140 C LEU A 74 -4.490 10.572 12.588 1.00 0.00 C ATOM 1141 O LEU A 74 -4.036 11.466 11.901 1.00 0.00 O ATOM 1142 CB LEU A 74 -6.340 8.927 12.066 1.00 0.00 C ATOM 1143 CG LEU A 74 -6.121 8.915 10.554 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -4.624 8.866 10.255 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -6.798 7.680 9.961 1.00 0.00 C ATOM 1146 H LEU A 74 -6.434 11.441 10.864 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.349 10.372 13.660 1.00 0.00 H ATOM 1148 1HB LEU A 74 -5.705 8.181 12.524 1.00 0.00 H ATOM 1149 2HB LEU A 74 -7.372 8.697 12.279 1.00 0.00 H ATOM 1150 HG LEU A 74 -6.548 9.803 10.118 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -4.470 8.531 9.240 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -4.145 8.180 10.936 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -4.200 9.851 10.378 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -7.076 7.880 8.937 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -7.681 7.443 10.534 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -6.113 6.844 9.992 1.00 0.00 H ATOM 1157 N GLU A 75 -3.712 9.821 13.314 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.240 10.057 13.310 1.00 0.00 C ATOM 1159 C GLU A 75 -1.602 9.569 12.015 1.00 0.00 C ATOM 1160 O GLU A 75 -2.192 8.842 11.243 1.00 0.00 O ATOM 1161 CB GLU A 75 -1.700 9.252 14.480 1.00 0.00 C ATOM 1162 CG GLU A 75 -1.805 7.769 14.154 1.00 0.00 C ATOM 1163 CD GLU A 75 -2.536 7.042 15.284 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -1.878 6.340 16.034 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -3.743 7.198 15.379 1.00 0.00 O ATOM 1166 H GLU A 75 -4.094 9.111 13.872 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.023 11.094 13.461 1.00 0.00 H ATOM 1168 1HB GLU A 75 -0.665 9.513 14.649 1.00 0.00 H ATOM 1169 2HB GLU A 75 -2.271 9.467 15.360 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.346 7.643 13.229 1.00 0.00 H ATOM 1171 2HG GLU A 75 -0.816 7.364 14.048 1.00 0.00 H ATOM 1172 N LEU A 76 -0.381 9.954 11.795 1.00 0.00 N ATOM 1173 CA LEU A 76 0.338 9.507 10.573 1.00 0.00 C ATOM 1174 C LEU A 76 1.009 8.165 10.857 1.00 0.00 C ATOM 1175 O LEU A 76 1.734 7.633 10.040 1.00 0.00 O ATOM 1176 CB LEU A 76 1.391 10.588 10.302 1.00 0.00 C ATOM 1177 CG LEU A 76 0.792 11.977 10.549 1.00 0.00 C ATOM 1178 CD1 LEU A 76 1.686 13.038 9.903 1.00 0.00 C ATOM 1179 CD2 LEU A 76 -0.609 12.052 9.937 1.00 0.00 C ATOM 1180 H LEU A 76 0.072 10.522 12.452 1.00 0.00 H ATOM 1181 HA LEU A 76 -0.341 9.427 9.738 1.00 0.00 H ATOM 1182 1HB LEU A 76 2.234 10.438 10.962 1.00 0.00 H ATOM 1183 2HB LEU A 76 1.721 10.519 9.278 1.00 0.00 H ATOM 1184 HG LEU A 76 0.733 12.159 11.613 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 2.428 12.554 9.285 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 2.175 13.616 10.672 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 1.081 13.692 9.290 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 -0.658 11.407 9.072 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 -0.820 13.068 9.641 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 -1.337 11.730 10.667 1.00 0.00 H ATOM 1191 N ASN A 77 0.775 7.618 12.022 1.00 0.00 N ATOM 1192 CA ASN A 77 1.405 6.314 12.372 1.00 0.00 C ATOM 1193 C ASN A 77 0.448 5.159 12.058 1.00 0.00 C ATOM 1194 O ASN A 77 0.775 4.004 12.242 1.00 0.00 O ATOM 1195 CB ASN A 77 1.676 6.390 13.880 1.00 0.00 C ATOM 1196 CG ASN A 77 2.151 7.798 14.256 1.00 0.00 C ATOM 1197 OD1 ASN A 77 1.417 8.559 14.855 1.00 0.00 O ATOM 1198 ND2 ASN A 77 3.355 8.179 13.929 1.00 0.00 N ATOM 1199 H ASN A 77 0.189 8.070 12.671 1.00 0.00 H ATOM 1200 HA ASN A 77 2.333 6.189 11.838 1.00 0.00 H ATOM 1201 1HB ASN A 77 0.769 6.160 14.419 1.00 0.00 H ATOM 1202 2HB ASN A 77 2.441 5.674 14.143 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 3.949 7.567 13.445 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 3.665 9.078 14.164 1.00 0.00 H ATOM 1205 N GLU A 78 -0.732 5.459 11.586 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.702 4.370 11.266 1.00 0.00 C ATOM 1207 C GLU A 78 -1.765 4.136 9.753 1.00 0.00 C ATOM 1208 O GLU A 78 -2.034 3.042 9.297 1.00 0.00 O ATOM 1209 CB GLU A 78 -3.048 4.874 11.785 1.00 0.00 C ATOM 1210 CG GLU A 78 -4.008 3.693 11.949 1.00 0.00 C ATOM 1211 CD GLU A 78 -4.035 3.255 13.414 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -4.176 2.067 13.654 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -3.912 4.113 14.271 1.00 0.00 O ATOM 1214 H GLU A 78 -0.983 6.396 11.446 1.00 0.00 H ATOM 1215 HA GLU A 78 -1.427 3.461 11.777 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.907 5.360 12.740 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.464 5.578 11.081 1.00 0.00 H ATOM 1218 1HG GLU A 78 -5.000 3.991 11.642 1.00 0.00 H ATOM 1219 2HG GLU A 78 -3.673 2.869 11.335 1.00 0.00 H ATOM 1220 N GLY A 79 -1.524 5.153 8.972 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.575 4.988 7.491 1.00 0.00 C ATOM 1222 C GLY A 79 -0.189 5.245 6.894 1.00 0.00 C ATOM 1223 O GLY A 79 0.740 5.601 7.590 1.00 0.00 O ATOM 1224 H GLY A 79 -1.312 6.028 9.359 1.00 0.00 H ATOM 1225 1HA GLY A 79 -1.891 3.982 7.253 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.277 5.693 7.075 1.00 0.00 H ATOM 1227 N PHE A 80 -0.045 5.075 5.607 1.00 0.00 N ATOM 1228 CA PHE A 80 1.278 5.317 4.963 1.00 0.00 C ATOM 1229 C PHE A 80 1.082 5.563 3.467 1.00 0.00 C ATOM 1230 O PHE A 80 0.046 5.255 2.910 1.00 0.00 O ATOM 1231 CB PHE A 80 2.090 4.043 5.205 1.00 0.00 C ATOM 1232 CG PHE A 80 1.339 2.849 4.672 1.00 0.00 C ATOM 1233 CD1 PHE A 80 1.826 2.157 3.556 1.00 0.00 C ATOM 1234 CD2 PHE A 80 0.158 2.429 5.294 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.131 1.044 3.065 1.00 0.00 C ATOM 1236 CE2 PHE A 80 -0.537 1.318 4.803 1.00 0.00 C ATOM 1237 CZ PHE A 80 -0.050 0.626 3.688 1.00 0.00 C ATOM 1238 H PHE A 80 -0.809 4.792 5.059 1.00 0.00 H ATOM 1239 HA PHE A 80 1.768 6.161 5.423 1.00 0.00 H ATOM 1240 1HB PHE A 80 3.042 4.123 4.701 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.255 3.919 6.266 1.00 0.00 H ATOM 1242 HD1 PHE A 80 2.737 2.479 3.076 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.218 2.962 6.155 1.00 0.00 H ATOM 1244 HE1 PHE A 80 1.507 0.511 2.204 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -1.449 0.994 5.284 1.00 0.00 H ATOM 1246 HZ PHE A 80 -0.587 -0.231 3.307 1.00 0.00 H ATOM 1247 N LYS A 81 2.056 6.131 2.813 1.00 0.00 N ATOM 1248 CA LYS A 81 1.904 6.409 1.358 1.00 0.00 C ATOM 1249 C LYS A 81 2.442 5.253 0.516 1.00 0.00 C ATOM 1250 O LYS A 81 3.462 4.665 0.819 1.00 0.00 O ATOM 1251 CB LYS A 81 2.726 7.671 1.102 1.00 0.00 C ATOM 1252 CG LYS A 81 2.868 7.880 -0.408 1.00 0.00 C ATOM 1253 CD LYS A 81 3.697 9.136 -0.682 1.00 0.00 C ATOM 1254 CE LYS A 81 3.027 9.958 -1.786 1.00 0.00 C ATOM 1255 NZ LYS A 81 4.057 10.094 -2.854 1.00 0.00 N ATOM 1256 H LYS A 81 2.879 6.385 3.279 1.00 0.00 H ATOM 1257 HA LYS A 81 0.869 6.595 1.119 1.00 0.00 H ATOM 1258 1HB LYS A 81 2.227 8.524 1.542 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.705 7.559 1.542 1.00 0.00 H ATOM 1260 1HG LYS A 81 3.358 7.021 -0.843 1.00 0.00 H ATOM 1261 2HG LYS A 81 1.889 7.997 -0.846 1.00 0.00 H ATOM 1262 1HD LYS A 81 3.766 9.727 0.220 1.00 0.00 H ATOM 1263 2HD LYS A 81 4.688 8.849 -1.001 1.00 0.00 H ATOM 1264 1HE LYS A 81 2.157 9.436 -2.164 1.00 0.00 H ATOM 1265 2HE LYS A 81 2.749 10.932 -1.414 1.00 0.00 H ATOM 1266 1HZ LYS A 81 4.704 9.281 -2.819 1.00 0.00 H ATOM 1267 2HZ LYS A 81 4.595 10.973 -2.705 1.00 0.00 H ATOM 1268 3HZ LYS A 81 3.592 10.124 -3.782 1.00 0.00 H ATOM 1269 N ALA A 82 1.765 4.941 -0.551 1.00 0.00 N ATOM 1270 CA ALA A 82 2.226 3.845 -1.443 1.00 0.00 C ATOM 1271 C ALA A 82 2.218 4.345 -2.888 1.00 0.00 C ATOM 1272 O ALA A 82 1.316 5.043 -3.304 1.00 0.00 O ATOM 1273 CB ALA A 82 1.211 2.717 -1.257 1.00 0.00 C ATOM 1274 H ALA A 82 0.954 5.444 -0.777 1.00 0.00 H ATOM 1275 HA ALA A 82 3.211 3.513 -1.159 1.00 0.00 H ATOM 1276 1HB ALA A 82 1.605 1.990 -0.564 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.025 2.242 -2.210 1.00 0.00 H ATOM 1278 3HB ALA A 82 0.287 3.122 -0.869 1.00 0.00 H ATOM 1279 N ILE A 83 3.210 4.004 -3.657 1.00 0.00 N ATOM 1280 CA ILE A 83 3.236 4.479 -5.069 1.00 0.00 C ATOM 1281 C ILE A 83 3.744 3.382 -5.999 1.00 0.00 C ATOM 1282 O ILE A 83 4.310 2.394 -5.574 1.00 0.00 O ATOM 1283 CB ILE A 83 4.209 5.657 -5.096 1.00 0.00 C ATOM 1284 CG1 ILE A 83 5.558 5.209 -4.540 1.00 0.00 C ATOM 1285 CG2 ILE A 83 3.669 6.813 -4.256 1.00 0.00 C ATOM 1286 CD1 ILE A 83 6.404 4.629 -5.676 1.00 0.00 C ATOM 1287 H ILE A 83 3.934 3.444 -3.310 1.00 0.00 H ATOM 1288 HA ILE A 83 2.255 4.807 -5.374 1.00 0.00 H ATOM 1289 HB ILE A 83 4.336 5.989 -6.115 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 6.066 6.057 -4.105 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 5.406 4.454 -3.784 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 2.771 6.500 -3.744 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 3.442 7.650 -4.904 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 4.414 7.111 -3.533 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 7.369 5.111 -5.690 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 5.904 4.796 -6.618 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 6.533 3.568 -5.521 1.00 0.00 H ATOM 1298 N MET A 84 3.560 3.570 -7.269 1.00 0.00 N ATOM 1299 CA MET A 84 4.036 2.576 -8.263 1.00 0.00 C ATOM 1300 C MET A 84 3.912 3.188 -9.658 1.00 0.00 C ATOM 1301 O MET A 84 2.892 3.752 -10.004 1.00 0.00 O ATOM 1302 CB MET A 84 3.131 1.347 -8.086 1.00 0.00 C ATOM 1303 CG MET A 84 1.796 1.548 -8.810 1.00 0.00 C ATOM 1304 SD MET A 84 0.785 2.732 -7.890 1.00 0.00 S ATOM 1305 CE MET A 84 0.065 1.548 -6.726 1.00 0.00 C ATOM 1306 H MET A 84 3.111 4.386 -7.578 1.00 0.00 H ATOM 1307 HA MET A 84 5.064 2.312 -8.061 1.00 0.00 H ATOM 1308 1HB MET A 84 3.628 0.478 -8.489 1.00 0.00 H ATOM 1309 2HB MET A 84 2.944 1.194 -7.035 1.00 0.00 H ATOM 1310 1HG MET A 84 1.972 1.917 -9.807 1.00 0.00 H ATOM 1311 2HG MET A 84 1.276 0.603 -8.867 1.00 0.00 H ATOM 1312 1HE MET A 84 -0.673 2.048 -6.113 1.00 0.00 H ATOM 1313 2HE MET A 84 0.840 1.145 -6.093 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.401 0.741 -7.276 1.00 0.00 H ATOM 1315 N TYR A 85 4.946 3.109 -10.449 1.00 0.00 N ATOM 1316 CA TYR A 85 4.892 3.708 -11.814 1.00 0.00 C ATOM 1317 C TYR A 85 3.519 3.467 -12.439 1.00 0.00 C ATOM 1318 O TYR A 85 2.898 2.446 -12.219 1.00 0.00 O ATOM 1319 CB TYR A 85 5.983 2.983 -12.606 1.00 0.00 C ATOM 1320 CG TYR A 85 6.416 3.827 -13.784 1.00 0.00 C ATOM 1321 CD1 TYR A 85 6.638 3.226 -15.029 1.00 0.00 C ATOM 1322 CD2 TYR A 85 6.599 5.208 -13.632 1.00 0.00 C ATOM 1323 CE1 TYR A 85 7.042 4.004 -16.122 1.00 0.00 C ATOM 1324 CE2 TYR A 85 7.003 5.985 -14.724 1.00 0.00 C ATOM 1325 CZ TYR A 85 7.224 5.383 -15.968 1.00 0.00 C ATOM 1326 OH TYR A 85 7.620 6.152 -17.044 1.00 0.00 O ATOM 1327 H TYR A 85 5.766 2.669 -10.140 1.00 0.00 H ATOM 1328 HA TYR A 85 5.106 4.763 -11.771 1.00 0.00 H ATOM 1329 1HB TYR A 85 6.831 2.802 -11.964 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.598 2.039 -12.965 1.00 0.00 H ATOM 1331 HD1 TYR A 85 6.499 2.161 -15.148 1.00 0.00 H ATOM 1332 HD2 TYR A 85 6.431 5.674 -12.673 1.00 0.00 H ATOM 1333 HE1 TYR A 85 7.214 3.541 -17.081 1.00 0.00 H ATOM 1334 HE2 TYR A 85 7.144 7.049 -14.606 1.00 0.00 H ATOM 1335 HH TYR A 85 8.423 5.767 -17.404 1.00 0.00 H ATOM 1336 N LYS A 86 3.033 4.398 -13.211 1.00 0.00 N ATOM 1337 CA LYS A 86 1.692 4.202 -13.832 1.00 0.00 C ATOM 1338 C LYS A 86 1.613 2.800 -14.431 1.00 0.00 C ATOM 1339 O LYS A 86 0.630 2.108 -14.269 1.00 0.00 O ATOM 1340 CB LYS A 86 1.595 5.265 -14.927 1.00 0.00 C ATOM 1341 CG LYS A 86 1.339 6.634 -14.292 1.00 0.00 C ATOM 1342 CD LYS A 86 1.197 7.688 -15.391 1.00 0.00 C ATOM 1343 CE LYS A 86 1.545 9.068 -14.824 1.00 0.00 C ATOM 1344 NZ LYS A 86 1.300 10.018 -15.946 1.00 0.00 N ATOM 1345 H LYS A 86 3.541 5.224 -13.368 1.00 0.00 H ATOM 1346 HA LYS A 86 0.909 4.344 -13.104 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.521 5.293 -15.484 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.780 5.022 -15.593 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.430 6.595 -13.708 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.167 6.893 -13.651 1.00 0.00 H ATOM 1351 1HD LYS A 86 1.868 7.453 -16.204 1.00 0.00 H ATOM 1352 2HD LYS A 86 0.180 7.697 -15.755 1.00 0.00 H ATOM 1353 1HE LYS A 86 0.903 9.300 -13.984 1.00 0.00 H ATOM 1354 2HE LYS A 86 2.582 9.103 -14.529 1.00 0.00 H ATOM 1355 1HZ LYS A 86 0.316 10.348 -15.913 1.00 0.00 H ATOM 1356 2HZ LYS A 86 1.477 9.536 -16.852 1.00 0.00 H ATOM 1357 3HZ LYS A 86 1.940 10.832 -15.857 1.00 0.00 H ATOM 1358 N ASN A 87 2.646 2.352 -15.087 1.00 0.00 N ATOM 1359 CA ASN A 87 2.606 0.973 -15.643 1.00 0.00 C ATOM 1360 C ASN A 87 2.386 0.000 -14.487 1.00 0.00 C ATOM 1361 O ASN A 87 1.582 -0.907 -14.563 1.00 0.00 O ATOM 1362 CB ASN A 87 3.973 0.754 -16.289 1.00 0.00 C ATOM 1363 CG ASN A 87 3.962 1.306 -17.712 1.00 0.00 C ATOM 1364 OD1 ASN A 87 3.176 0.883 -18.535 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.809 2.241 -18.036 1.00 0.00 N ATOM 1366 H ASN A 87 3.449 2.905 -15.189 1.00 0.00 H ATOM 1367 HA ASN A 87 1.818 0.879 -16.373 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.730 1.268 -15.713 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.196 -0.300 -16.316 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.442 2.585 -17.370 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.816 2.598 -18.945 1.00 0.00 H ATOM 1372 N GLN A 88 3.080 0.208 -13.403 1.00 0.00 N ATOM 1373 CA GLN A 88 2.896 -0.674 -12.223 1.00 0.00 C ATOM 1374 C GLN A 88 1.478 -0.479 -11.685 1.00 0.00 C ATOM 1375 O GLN A 88 0.867 -1.389 -11.162 1.00 0.00 O ATOM 1376 CB GLN A 88 3.930 -0.190 -11.207 1.00 0.00 C ATOM 1377 CG GLN A 88 4.964 -1.291 -10.962 1.00 0.00 C ATOM 1378 CD GLN A 88 5.607 -1.690 -12.292 1.00 0.00 C ATOM 1379 OE1 GLN A 88 5.149 -2.602 -12.951 1.00 0.00 O ATOM 1380 NE2 GLN A 88 6.658 -1.042 -12.715 1.00 0.00 N ATOM 1381 H GLN A 88 3.704 0.961 -13.357 1.00 0.00 H ATOM 1382 HA GLN A 88 3.072 -1.705 -12.481 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.424 0.690 -11.591 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.435 0.050 -10.281 1.00 0.00 H ATOM 1385 1HG GLN A 88 5.724 -0.924 -10.288 1.00 0.00 H ATOM 1386 2HG GLN A 88 4.479 -2.151 -10.527 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 7.028 -0.308 -12.183 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 7.074 -1.289 -13.568 1.00 0.00 H ATOM 1389 N PHE A 89 0.949 0.708 -11.831 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.432 0.974 -11.353 1.00 0.00 C ATOM 1391 C PHE A 89 -1.426 0.280 -12.290 1.00 0.00 C ATOM 1392 O PHE A 89 -2.390 -0.315 -11.850 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.584 2.500 -11.406 1.00 0.00 C ATOM 1394 CG PHE A 89 -2.044 2.868 -11.539 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.650 2.855 -12.800 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.789 3.217 -10.407 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -4.004 3.189 -12.930 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -4.143 3.552 -10.535 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.750 3.539 -11.798 1.00 0.00 C ATOM 1400 H PHE A 89 1.459 1.421 -12.268 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.556 0.623 -10.341 1.00 0.00 H ATOM 1402 1HB PHE A 89 -0.186 2.931 -10.499 1.00 0.00 H ATOM 1403 2HB PHE A 89 -0.038 2.885 -12.254 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -2.074 2.585 -13.672 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -2.320 3.228 -9.434 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -4.472 3.179 -13.903 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.719 3.821 -9.662 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.794 3.796 -11.898 1.00 0.00 H ATOM 1409 N GLU A 90 -1.187 0.327 -13.576 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.108 -0.358 -14.515 1.00 0.00 C ATOM 1411 C GLU A 90 -2.150 -1.826 -14.139 1.00 0.00 C ATOM 1412 O GLU A 90 -3.197 -2.408 -13.935 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.472 -0.180 -15.890 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.037 1.268 -16.074 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.823 1.904 -17.223 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -1.210 2.585 -18.028 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -3.025 1.699 -17.278 1.00 0.00 O ATOM 1418 H GLU A 90 -0.394 0.788 -13.923 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.093 0.079 -14.487 1.00 0.00 H ATOM 1420 1HB GLU A 90 -0.614 -0.830 -15.979 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.187 -0.430 -16.641 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.227 1.811 -15.165 1.00 0.00 H ATOM 1423 2HG GLU A 90 0.017 1.299 -16.299 1.00 0.00 H ATOM 1424 N THR A 91 -1.000 -2.416 -14.020 1.00 0.00 N ATOM 1425 CA THR A 91 -0.940 -3.849 -13.624 1.00 0.00 C ATOM 1426 C THR A 91 -1.741 -4.040 -12.334 1.00 0.00 C ATOM 1427 O THR A 91 -2.479 -4.992 -12.182 1.00 0.00 O ATOM 1428 CB THR A 91 0.543 -4.141 -13.389 1.00 0.00 C ATOM 1429 OG1 THR A 91 1.245 -4.043 -14.620 1.00 0.00 O ATOM 1430 CG2 THR A 91 0.705 -5.551 -12.817 1.00 0.00 C ATOM 1431 H THR A 91 -0.174 -1.903 -14.175 1.00 0.00 H ATOM 1432 HA THR A 91 -1.325 -4.479 -14.411 1.00 0.00 H ATOM 1433 HB THR A 91 0.944 -3.426 -12.687 1.00 0.00 H ATOM 1434 HG1 THR A 91 1.458 -3.119 -14.768 1.00 0.00 H ATOM 1435 1HG2 THR A 91 0.583 -5.520 -11.745 1.00 0.00 H ATOM 1436 2HG2 THR A 91 1.689 -5.926 -13.057 1.00 0.00 H ATOM 1437 3HG2 THR A 91 -0.043 -6.202 -13.245 1.00 0.00 H ATOM 1438 N PHE A 92 -1.607 -3.125 -11.408 1.00 0.00 N ATOM 1439 CA PHE A 92 -2.364 -3.228 -10.128 1.00 0.00 C ATOM 1440 C PHE A 92 -3.861 -3.029 -10.402 1.00 0.00 C ATOM 1441 O PHE A 92 -4.686 -3.827 -10.006 1.00 0.00 O ATOM 1442 CB PHE A 92 -1.785 -2.106 -9.247 1.00 0.00 C ATOM 1443 CG PHE A 92 -2.866 -1.466 -8.402 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -3.359 -2.128 -7.271 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -3.374 -0.210 -8.754 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -4.359 -1.533 -6.492 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.373 0.386 -7.976 1.00 0.00 C ATOM 1448 CZ PHE A 92 -4.866 -0.277 -6.845 1.00 0.00 C ATOM 1449 H PHE A 92 -1.013 -2.360 -11.561 1.00 0.00 H ATOM 1450 HA PHE A 92 -2.192 -4.187 -9.665 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.028 -2.520 -8.598 1.00 0.00 H ATOM 1452 2HB PHE A 92 -1.336 -1.354 -9.880 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -2.968 -3.097 -7.000 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -2.993 0.302 -9.627 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -4.739 -2.043 -5.619 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -4.765 1.355 -8.248 1.00 0.00 H ATOM 1457 HZ PHE A 92 -5.638 0.182 -6.245 1.00 0.00 H ATOM 1458 N ASP A 93 -4.215 -1.975 -11.087 1.00 0.00 N ATOM 1459 CA ASP A 93 -5.651 -1.739 -11.394 1.00 0.00 C ATOM 1460 C ASP A 93 -6.207 -2.940 -12.151 1.00 0.00 C ATOM 1461 O ASP A 93 -7.344 -3.330 -11.970 1.00 0.00 O ATOM 1462 CB ASP A 93 -5.665 -0.485 -12.266 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.395 0.636 -11.527 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -6.932 1.506 -12.193 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -6.404 0.606 -10.308 1.00 0.00 O ATOM 1466 H ASP A 93 -3.536 -1.346 -11.408 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.215 -1.573 -10.491 1.00 0.00 H ATOM 1468 1HB ASP A 93 -4.649 -0.179 -12.472 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.171 -0.695 -13.193 1.00 0.00 H ATOM 1470 N SER A 94 -5.406 -3.543 -12.983 1.00 0.00 N ATOM 1471 CA SER A 94 -5.886 -4.734 -13.731 1.00 0.00 C ATOM 1472 C SER A 94 -6.343 -5.798 -12.733 1.00 0.00 C ATOM 1473 O SER A 94 -7.364 -6.427 -12.910 1.00 0.00 O ATOM 1474 CB SER A 94 -4.680 -5.216 -14.537 1.00 0.00 C ATOM 1475 OG SER A 94 -4.253 -6.481 -14.045 1.00 0.00 O ATOM 1476 H SER A 94 -4.488 -3.220 -13.105 1.00 0.00 H ATOM 1477 HA SER A 94 -6.695 -4.466 -14.391 1.00 0.00 H ATOM 1478 1HB SER A 94 -4.954 -5.313 -15.573 1.00 0.00 H ATOM 1479 2HB SER A 94 -3.878 -4.495 -14.446 1.00 0.00 H ATOM 1480 HG SER A 94 -3.728 -6.330 -13.256 1.00 0.00 H ATOM 1481 N LYS A 95 -5.606 -5.987 -11.670 1.00 0.00 N ATOM 1482 CA LYS A 95 -6.019 -6.995 -10.654 1.00 0.00 C ATOM 1483 C LYS A 95 -7.373 -6.593 -10.074 1.00 0.00 C ATOM 1484 O LYS A 95 -8.197 -7.422 -9.742 1.00 0.00 O ATOM 1485 CB LYS A 95 -4.946 -6.941 -9.565 1.00 0.00 C ATOM 1486 CG LYS A 95 -3.562 -7.124 -10.190 1.00 0.00 C ATOM 1487 CD LYS A 95 -3.602 -8.274 -11.197 1.00 0.00 C ATOM 1488 CE LYS A 95 -2.233 -8.414 -11.859 1.00 0.00 C ATOM 1489 NZ LYS A 95 -1.862 -9.843 -11.673 1.00 0.00 N ATOM 1490 H LYS A 95 -4.792 -5.458 -11.534 1.00 0.00 H ATOM 1491 HA LYS A 95 -6.060 -7.982 -11.090 1.00 0.00 H ATOM 1492 1HB LYS A 95 -4.990 -5.984 -9.065 1.00 0.00 H ATOM 1493 2HB LYS A 95 -5.120 -7.728 -8.847 1.00 0.00 H ATOM 1494 1HG LYS A 95 -3.274 -6.212 -10.691 1.00 0.00 H ATOM 1495 2HG LYS A 95 -2.845 -7.351 -9.416 1.00 0.00 H ATOM 1496 1HD LYS A 95 -3.853 -9.192 -10.688 1.00 0.00 H ATOM 1497 2HD LYS A 95 -4.345 -8.065 -11.952 1.00 0.00 H ATOM 1498 1HE LYS A 95 -2.302 -8.172 -12.909 1.00 0.00 H ATOM 1499 2HE LYS A 95 -1.513 -7.777 -11.369 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -0.986 -10.046 -12.194 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -2.628 -10.449 -12.032 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -1.713 -10.034 -10.661 1.00 0.00 H ATOM 1503 N LEU A 96 -7.599 -5.315 -9.952 1.00 0.00 N ATOM 1504 CA LEU A 96 -8.881 -4.821 -9.399 1.00 0.00 C ATOM 1505 C LEU A 96 -9.978 -4.892 -10.460 1.00 0.00 C ATOM 1506 O LEU A 96 -11.096 -5.278 -10.184 1.00 0.00 O ATOM 1507 CB LEU A 96 -8.587 -3.371 -9.033 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.141 -3.286 -7.574 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -7.545 -1.904 -7.303 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -9.345 -3.508 -6.660 1.00 0.00 C ATOM 1511 H LEU A 96 -6.915 -4.670 -10.228 1.00 0.00 H ATOM 1512 HA LEU A 96 -9.163 -5.379 -8.520 1.00 0.00 H ATOM 1513 1HB LEU A 96 -7.800 -2.995 -9.671 1.00 0.00 H ATOM 1514 2HB LEU A 96 -9.472 -2.780 -9.175 1.00 0.00 H ATOM 1515 HG LEU A 96 -7.395 -4.043 -7.382 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -8.258 -1.306 -6.752 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -7.316 -1.417 -8.240 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -6.641 -2.010 -6.722 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -10.242 -3.590 -7.258 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -9.441 -2.672 -5.981 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -9.204 -4.418 -6.095 1.00 0.00 H ATOM 1522 N ARG A 97 -9.675 -4.512 -11.670 1.00 0.00 N ATOM 1523 CA ARG A 97 -10.717 -4.554 -12.732 1.00 0.00 C ATOM 1524 C ARG A 97 -11.393 -5.928 -12.774 1.00 0.00 C ATOM 1525 O ARG A 97 -12.494 -6.066 -13.268 1.00 0.00 O ATOM 1526 CB ARG A 97 -9.975 -4.277 -14.036 1.00 0.00 C ATOM 1527 CG ARG A 97 -9.704 -2.775 -14.158 1.00 0.00 C ATOM 1528 CD ARG A 97 -8.379 -2.540 -14.890 1.00 0.00 C ATOM 1529 NE ARG A 97 -8.435 -3.404 -16.107 1.00 0.00 N ATOM 1530 CZ ARG A 97 -7.777 -3.058 -17.179 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -7.964 -1.882 -17.709 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -6.931 -3.891 -17.722 1.00 0.00 N ATOM 1533 H ARG A 97 -8.764 -4.191 -11.877 1.00 0.00 H ATOM 1534 HA ARG A 97 -11.453 -3.785 -12.561 1.00 0.00 H ATOM 1535 1HB ARG A 97 -9.039 -4.816 -14.041 1.00 0.00 H ATOM 1536 2HB ARG A 97 -10.582 -4.597 -14.868 1.00 0.00 H ATOM 1537 1HG ARG A 97 -10.507 -2.310 -14.709 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.647 -2.341 -13.172 1.00 0.00 H ATOM 1539 1HD ARG A 97 -8.291 -1.500 -15.173 1.00 0.00 H ATOM 1540 2HD ARG A 97 -7.548 -2.831 -14.268 1.00 0.00 H ATOM 1541 HE ARG A 97 -8.962 -4.228 -16.102 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -8.613 -1.244 -17.294 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -7.459 -1.617 -18.530 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -6.788 -4.794 -17.316 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -6.425 -3.626 -18.543 1.00 0.00 H ATOM 1546 N LYS A 98 -10.754 -6.948 -12.263 1.00 0.00 N ATOM 1547 CA LYS A 98 -11.387 -8.298 -12.286 1.00 0.00 C ATOM 1548 C LYS A 98 -12.336 -8.453 -11.108 1.00 0.00 C ATOM 1549 O LYS A 98 -13.212 -9.294 -11.100 1.00 0.00 O ATOM 1550 CB LYS A 98 -10.228 -9.284 -12.190 1.00 0.00 C ATOM 1551 CG LYS A 98 -9.136 -8.867 -13.172 1.00 0.00 C ATOM 1552 CD LYS A 98 -9.653 -9.025 -14.601 1.00 0.00 C ATOM 1553 CE LYS A 98 -8.573 -8.584 -15.591 1.00 0.00 C ATOM 1554 NZ LYS A 98 -7.601 -9.714 -15.636 1.00 0.00 N ATOM 1555 H LYS A 98 -9.866 -6.829 -11.868 1.00 0.00 H ATOM 1556 HA LYS A 98 -11.920 -8.433 -13.199 1.00 0.00 H ATOM 1557 1HB LYS A 98 -9.833 -9.280 -11.184 1.00 0.00 H ATOM 1558 2HB LYS A 98 -10.575 -10.276 -12.438 1.00 0.00 H ATOM 1559 1HG LYS A 98 -8.871 -7.838 -12.999 1.00 0.00 H ATOM 1560 2HG LYS A 98 -8.269 -9.486 -13.031 1.00 0.00 H ATOM 1561 1HD LYS A 98 -9.907 -10.060 -14.780 1.00 0.00 H ATOM 1562 2HD LYS A 98 -10.531 -8.410 -14.732 1.00 0.00 H ATOM 1563 1HE LYS A 98 -9.005 -8.417 -16.567 1.00 0.00 H ATOM 1564 2HE LYS A 98 -8.082 -7.690 -15.238 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -6.772 -9.481 -15.055 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -7.302 -9.873 -16.620 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -8.050 -10.576 -15.267 1.00 0.00 H ATOM 1568 N ILE A 99 -12.180 -7.626 -10.131 1.00 0.00 N ATOM 1569 CA ILE A 99 -13.084 -7.683 -8.953 1.00 0.00 C ATOM 1570 C ILE A 99 -14.098 -6.550 -9.058 1.00 0.00 C ATOM 1571 O ILE A 99 -15.043 -6.469 -8.300 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.178 -7.474 -7.744 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -10.946 -8.367 -7.877 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -12.938 -7.834 -6.466 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -9.986 -8.085 -6.722 1.00 0.00 C ATOM 1576 H ILE A 99 -11.478 -6.947 -10.182 1.00 0.00 H ATOM 1577 HA ILE A 99 -13.579 -8.640 -8.893 1.00 0.00 H ATOM 1578 HB ILE A 99 -11.872 -6.438 -7.702 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -11.248 -9.404 -7.852 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -10.451 -8.159 -8.814 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -13.963 -8.070 -6.712 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -12.915 -6.996 -5.785 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -12.474 -8.690 -6.000 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -10.252 -7.149 -6.253 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -8.976 -8.025 -7.100 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -10.051 -8.882 -5.996 1.00 0.00 H ATOM 1587 N PHE A 100 -13.891 -5.661 -9.990 1.00 0.00 N ATOM 1588 CA PHE A 100 -14.815 -4.518 -10.148 1.00 0.00 C ATOM 1589 C PHE A 100 -15.158 -4.307 -11.628 1.00 0.00 C ATOM 1590 O PHE A 100 -15.919 -3.427 -11.974 1.00 0.00 O ATOM 1591 CB PHE A 100 -14.013 -3.339 -9.617 1.00 0.00 C ATOM 1592 CG PHE A 100 -14.471 -2.990 -8.222 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -13.715 -3.403 -7.118 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -15.645 -2.253 -8.030 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -14.134 -3.080 -5.821 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -16.065 -1.930 -6.733 1.00 0.00 C ATOM 1597 CZ PHE A 100 -15.308 -2.343 -5.628 1.00 0.00 C ATOM 1598 H PHE A 100 -13.111 -5.736 -10.579 1.00 0.00 H ATOM 1599 HA PHE A 100 -15.707 -4.658 -9.560 1.00 0.00 H ATOM 1600 1HB PHE A 100 -12.964 -3.606 -9.592 1.00 0.00 H ATOM 1601 2HB PHE A 100 -14.147 -2.499 -10.267 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -12.810 -3.972 -7.266 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -16.228 -1.935 -8.880 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -13.550 -3.398 -4.970 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -16.971 -1.363 -6.585 1.00 0.00 H ATOM 1606 HZ PHE A 100 -15.630 -2.094 -4.628 1.00 0.00 H ATOM 1607 N ASN A 101 -14.587 -5.105 -12.501 1.00 0.00 N ATOM 1608 CA ASN A 101 -14.859 -4.967 -13.967 1.00 0.00 C ATOM 1609 C ASN A 101 -14.454 -3.579 -14.479 1.00 0.00 C ATOM 1610 O ASN A 101 -14.705 -3.227 -15.614 1.00 0.00 O ATOM 1611 CB ASN A 101 -16.358 -5.164 -14.094 1.00 0.00 C ATOM 1612 CG ASN A 101 -16.822 -4.735 -15.488 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -17.101 -3.574 -15.717 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -16.914 -5.627 -16.436 1.00 0.00 N ATOM 1615 H ASN A 101 -13.979 -5.797 -12.192 1.00 0.00 H ATOM 1616 HA ASN A 101 -14.340 -5.734 -14.517 1.00 0.00 H ATOM 1617 1HB ASN A 101 -16.597 -6.205 -13.934 1.00 0.00 H ATOM 1618 2HB ASN A 101 -16.847 -4.565 -13.351 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -16.688 -6.563 -16.252 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -17.213 -5.363 -17.331 1.00 0.00 H ATOM 1621 N ASN A 102 -13.828 -2.796 -13.652 1.00 0.00 N ATOM 1622 CA ASN A 102 -13.395 -1.432 -14.075 1.00 0.00 C ATOM 1623 C ASN A 102 -12.089 -1.064 -13.367 1.00 0.00 C ATOM 1624 O ASN A 102 -11.670 -1.723 -12.437 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.508 -0.455 -13.653 1.00 0.00 C ATOM 1626 CG ASN A 102 -15.791 -1.197 -13.256 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -16.360 -1.920 -14.048 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -16.271 -1.039 -12.054 1.00 0.00 N ATOM 1629 H ASN A 102 -13.637 -3.106 -12.753 1.00 0.00 H ATOM 1630 HA ASN A 102 -13.262 -1.397 -15.146 1.00 0.00 H ATOM 1631 1HB ASN A 102 -14.165 0.129 -12.812 1.00 0.00 H ATOM 1632 2HB ASN A 102 -14.723 0.204 -14.475 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -15.812 -0.451 -11.417 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -17.089 -1.506 -11.788 1.00 0.00 H ATOM 1635 N GLY A 103 -11.444 -0.012 -13.790 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.171 0.392 -13.130 1.00 0.00 C ATOM 1637 C GLY A 103 -10.475 1.378 -12.001 1.00 0.00 C ATOM 1638 O GLY A 103 -11.561 1.916 -11.912 1.00 0.00 O ATOM 1639 H GLY A 103 -11.799 0.513 -14.537 1.00 0.00 H ATOM 1640 1HA GLY A 103 -9.681 -0.482 -12.726 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.525 0.868 -13.852 1.00 0.00 H ATOM 1642 N LEU A 104 -9.526 1.623 -11.138 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.770 2.579 -10.021 1.00 0.00 C ATOM 1644 C LEU A 104 -10.487 3.818 -10.558 1.00 0.00 C ATOM 1645 O LEU A 104 -11.449 4.290 -9.987 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.379 2.940 -9.497 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.384 2.936 -7.967 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.764 1.545 -7.460 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.988 3.296 -7.453 1.00 0.00 C ATOM 1650 H LEU A 104 -8.656 1.180 -11.226 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.352 2.113 -9.242 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.663 2.217 -9.856 1.00 0.00 H ATOM 1653 2HB LEU A 104 -8.106 3.922 -9.850 1.00 0.00 H ATOM 1654 HG LEU A 104 -9.101 3.659 -7.606 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -7.873 1.021 -7.148 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -9.247 0.993 -8.250 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -9.437 1.639 -6.620 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -7.067 4.082 -6.717 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.376 3.633 -8.278 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -6.536 2.423 -7.003 1.00 0.00 H ATOM 1661 N ARG A 105 -10.032 4.343 -11.661 1.00 0.00 N ATOM 1662 CA ARG A 105 -10.701 5.543 -12.241 1.00 0.00 C ATOM 1663 C ARG A 105 -12.208 5.299 -12.343 1.00 0.00 C ATOM 1664 O ARG A 105 -13.009 6.172 -12.069 1.00 0.00 O ATOM 1665 CB ARG A 105 -10.095 5.725 -13.634 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.930 4.365 -14.310 1.00 0.00 C ATOM 1667 CD ARG A 105 -8.450 4.117 -14.599 1.00 0.00 C ATOM 1668 NE ARG A 105 -8.426 3.401 -15.903 1.00 0.00 N ATOM 1669 CZ ARG A 105 -7.441 3.597 -16.735 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -7.504 4.572 -17.598 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -6.396 2.816 -16.704 1.00 0.00 N ATOM 1672 H ARG A 105 -9.260 3.944 -12.113 1.00 0.00 H ATOM 1673 HA ARG A 105 -10.498 6.409 -11.639 1.00 0.00 H ATOM 1674 1HB ARG A 105 -10.750 6.345 -14.228 1.00 0.00 H ATOM 1675 2HB ARG A 105 -9.131 6.201 -13.547 1.00 0.00 H ATOM 1676 1HG ARG A 105 -10.304 3.592 -13.657 1.00 0.00 H ATOM 1677 2HG ARG A 105 -10.483 4.354 -15.236 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.921 5.058 -14.674 1.00 0.00 H ATOM 1679 2HD ARG A 105 -8.015 3.501 -13.829 1.00 0.00 H ATOM 1680 HE ARG A 105 -9.150 2.782 -16.136 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -8.308 5.168 -17.623 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -6.748 4.726 -18.234 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -6.353 2.066 -16.043 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -5.640 2.967 -17.340 1.00 0.00 H ATOM 1685 N ASP A 106 -12.602 4.115 -12.728 1.00 0.00 N ATOM 1686 CA ASP A 106 -14.055 3.813 -12.839 1.00 0.00 C ATOM 1687 C ASP A 106 -14.667 3.745 -11.440 1.00 0.00 C ATOM 1688 O ASP A 106 -15.865 3.849 -11.267 1.00 0.00 O ATOM 1689 CB ASP A 106 -14.127 2.447 -13.525 1.00 0.00 C ATOM 1690 CG ASP A 106 -13.926 2.616 -15.032 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -13.316 1.743 -15.629 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -14.388 3.612 -15.565 1.00 0.00 O ATOM 1693 H ASP A 106 -11.944 3.424 -12.938 1.00 0.00 H ATOM 1694 HA ASP A 106 -14.554 4.558 -13.439 1.00 0.00 H ATOM 1695 1HB ASP A 106 -13.354 1.805 -13.128 1.00 0.00 H ATOM 1696 2HB ASP A 106 -15.093 2.003 -13.341 1.00 0.00 H ATOM 1697 N LEU A 107 -13.846 3.570 -10.438 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.376 3.496 -9.045 1.00 0.00 C ATOM 1699 C LEU A 107 -14.710 4.900 -8.531 1.00 0.00 C ATOM 1700 O LEU A 107 -15.815 5.166 -8.103 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.252 2.869 -8.217 1.00 0.00 C ATOM 1702 CG LEU A 107 -12.955 1.463 -8.745 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -11.972 0.758 -7.807 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.255 0.661 -8.814 1.00 0.00 C ATOM 1705 H LEU A 107 -12.881 3.491 -10.603 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.252 2.867 -9.011 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.364 3.479 -8.293 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.559 2.805 -7.184 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.520 1.534 -9.731 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.134 0.387 -8.377 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -12.469 -0.068 -7.320 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -11.621 1.456 -7.061 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.834 0.838 -7.919 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -14.025 -0.392 -8.891 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -14.824 0.969 -9.678 1.00 0.00 H ATOM 1716 N GLN A 108 -13.768 5.805 -8.573 1.00 0.00 N ATOM 1717 CA GLN A 108 -14.050 7.187 -8.089 1.00 0.00 C ATOM 1718 C GLN A 108 -15.281 7.749 -8.802 1.00 0.00 C ATOM 1719 O GLN A 108 -15.644 7.309 -9.875 1.00 0.00 O ATOM 1720 CB GLN A 108 -12.801 8.002 -8.432 1.00 0.00 C ATOM 1721 CG GLN A 108 -12.502 7.884 -9.926 1.00 0.00 C ATOM 1722 CD GLN A 108 -11.217 8.649 -10.249 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -10.456 8.981 -9.362 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -10.939 8.941 -11.490 1.00 0.00 N ATOM 1725 H GLN A 108 -12.883 5.576 -8.923 1.00 0.00 H ATOM 1726 HA GLN A 108 -14.206 7.186 -7.024 1.00 0.00 H ATOM 1727 1HB GLN A 108 -12.969 9.038 -8.178 1.00 0.00 H ATOM 1728 2HB GLN A 108 -11.961 7.624 -7.868 1.00 0.00 H ATOM 1729 1HG GLN A 108 -12.379 6.843 -10.188 1.00 0.00 H ATOM 1730 2HG GLN A 108 -13.320 8.304 -10.492 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -11.553 8.672 -12.206 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -10.118 9.430 -11.706 1.00 0.00 H ATOM 1733 N ASN A 109 -15.929 8.713 -8.210 1.00 0.00 N ATOM 1734 CA ASN A 109 -17.142 9.300 -8.847 1.00 0.00 C ATOM 1735 C ASN A 109 -16.759 10.111 -10.089 1.00 0.00 C ATOM 1736 O ASN A 109 -17.607 10.627 -10.788 1.00 0.00 O ATOM 1737 CB ASN A 109 -17.740 10.211 -7.775 1.00 0.00 C ATOM 1738 CG ASN A 109 -18.630 9.387 -6.843 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -18.379 8.218 -6.621 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -19.667 9.948 -6.284 1.00 0.00 N ATOM 1741 H ASN A 109 -15.621 9.049 -7.342 1.00 0.00 H ATOM 1742 HA ASN A 109 -17.844 8.525 -9.105 1.00 0.00 H ATOM 1743 1HB ASN A 109 -16.943 10.666 -7.205 1.00 0.00 H ATOM 1744 2HB ASN A 109 -18.333 10.981 -8.246 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -19.870 10.891 -6.464 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -20.242 9.429 -5.685 1.00 0.00 H ATOM 1747 N GLY A 110 -15.490 10.225 -10.373 1.00 0.00 N ATOM 1748 CA GLY A 110 -15.067 11.000 -11.573 1.00 0.00 C ATOM 1749 C GLY A 110 -14.470 12.339 -11.136 1.00 0.00 C ATOM 1750 O GLY A 110 -13.840 13.032 -11.911 1.00 0.00 O ATOM 1751 H GLY A 110 -14.818 9.800 -9.797 1.00 0.00 H ATOM 1752 1HA GLY A 110 -14.326 10.438 -12.123 1.00 0.00 H ATOM 1753 2HA GLY A 110 -15.922 11.183 -12.205 1.00 0.00 H ATOM 1754 N ARG A 111 -14.656 12.706 -9.898 1.00 0.00 N ATOM 1755 CA ARG A 111 -14.092 13.995 -9.413 1.00 0.00 C ATOM 1756 C ARG A 111 -12.758 13.738 -8.717 1.00 0.00 C ATOM 1757 O ARG A 111 -11.732 13.594 -9.352 1.00 0.00 O ATOM 1758 CB ARG A 111 -15.136 14.542 -8.438 1.00 0.00 C ATOM 1759 CG ARG A 111 -16.343 15.062 -9.220 1.00 0.00 C ATOM 1760 CD ARG A 111 -16.187 16.565 -9.460 1.00 0.00 C ATOM 1761 NE ARG A 111 -16.582 16.770 -10.881 1.00 0.00 N ATOM 1762 CZ ARG A 111 -15.667 16.965 -11.792 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -14.623 17.699 -11.521 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -15.798 16.426 -12.973 1.00 0.00 N ATOM 1765 H ARG A 111 -15.161 12.133 -9.284 1.00 0.00 H ATOM 1766 HA ARG A 111 -13.957 14.678 -10.224 1.00 0.00 H ATOM 1767 1HB ARG A 111 -15.451 13.754 -7.770 1.00 0.00 H ATOM 1768 2HB ARG A 111 -14.707 15.351 -7.865 1.00 0.00 H ATOM 1769 1HG ARG A 111 -16.407 14.549 -10.169 1.00 0.00 H ATOM 1770 2HG ARG A 111 -17.243 14.884 -8.653 1.00 0.00 H ATOM 1771 1HD ARG A 111 -16.841 17.120 -8.802 1.00 0.00 H ATOM 1772 2HD ARG A 111 -15.161 16.865 -9.315 1.00 0.00 H ATOM 1773 HE ARG A 111 -17.530 16.759 -11.132 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -14.523 18.113 -10.616 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -13.922 17.847 -12.219 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -16.598 15.863 -13.181 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -15.098 16.576 -13.671 1.00 0.00 H ATOM 1778 N ASP A 112 -12.764 13.669 -7.423 1.00 0.00 N ATOM 1779 CA ASP A 112 -11.494 13.408 -6.687 1.00 0.00 C ATOM 1780 C ASP A 112 -11.015 11.983 -6.979 1.00 0.00 C ATOM 1781 O ASP A 112 -11.581 11.289 -7.800 1.00 0.00 O ATOM 1782 CB ASP A 112 -11.842 13.572 -5.207 1.00 0.00 C ATOM 1783 CG ASP A 112 -10.610 14.074 -4.449 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -10.589 15.244 -4.104 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -9.709 13.282 -4.230 1.00 0.00 O ATOM 1786 H ASP A 112 -13.603 13.778 -6.939 1.00 0.00 H ATOM 1787 HA ASP A 112 -10.740 14.125 -6.971 1.00 0.00 H ATOM 1788 1HB ASP A 112 -12.647 14.285 -5.102 1.00 0.00 H ATOM 1789 2HB ASP A 112 -12.148 12.619 -4.801 1.00 0.00 H ATOM 1790 N GLU A 113 -9.981 11.539 -6.322 1.00 0.00 N ATOM 1791 CA GLU A 113 -9.478 10.158 -6.580 1.00 0.00 C ATOM 1792 C GLU A 113 -9.313 9.390 -5.265 1.00 0.00 C ATOM 1793 O GLU A 113 -9.061 8.202 -5.261 1.00 0.00 O ATOM 1794 CB GLU A 113 -8.125 10.350 -7.265 1.00 0.00 C ATOM 1795 CG GLU A 113 -8.309 11.202 -8.524 1.00 0.00 C ATOM 1796 CD GLU A 113 -7.687 12.583 -8.305 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -8.432 13.548 -8.271 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -6.476 12.652 -8.175 1.00 0.00 O ATOM 1799 H GLU A 113 -9.531 12.111 -5.665 1.00 0.00 H ATOM 1800 HA GLU A 113 -10.151 9.632 -7.239 1.00 0.00 H ATOM 1801 1HB GLU A 113 -7.445 10.848 -6.588 1.00 0.00 H ATOM 1802 2HB GLU A 113 -7.719 9.389 -7.541 1.00 0.00 H ATOM 1803 1HG GLU A 113 -7.827 10.717 -9.362 1.00 0.00 H ATOM 1804 2HG GLU A 113 -9.363 11.314 -8.731 1.00 0.00 H ATOM 1805 N ASN A 114 -9.457 10.053 -4.151 1.00 0.00 N ATOM 1806 CA ASN A 114 -9.306 9.346 -2.846 1.00 0.00 C ATOM 1807 C ASN A 114 -10.512 8.436 -2.600 1.00 0.00 C ATOM 1808 O ASN A 114 -11.648 8.830 -2.780 1.00 0.00 O ATOM 1809 CB ASN A 114 -9.237 10.458 -1.797 1.00 0.00 C ATOM 1810 CG ASN A 114 -10.615 11.102 -1.635 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -10.844 12.200 -2.103 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -11.548 10.463 -0.984 1.00 0.00 N ATOM 1813 H ASN A 114 -9.664 11.009 -4.169 1.00 0.00 H ATOM 1814 HA ASN A 114 -8.393 8.770 -2.834 1.00 0.00 H ATOM 1815 1HB ASN A 114 -8.921 10.041 -0.852 1.00 0.00 H ATOM 1816 2HB ASN A 114 -8.528 11.207 -2.115 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -11.363 9.578 -0.606 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -12.433 10.868 -0.872 1.00 0.00 H ATOM 1819 N LEU A 115 -10.274 7.219 -2.195 1.00 0.00 N ATOM 1820 CA LEU A 115 -11.406 6.280 -1.941 1.00 0.00 C ATOM 1821 C LEU A 115 -11.283 5.673 -0.540 1.00 0.00 C ATOM 1822 O LEU A 115 -10.274 5.093 -0.190 1.00 0.00 O ATOM 1823 CB LEU A 115 -11.265 5.197 -3.013 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.255 5.845 -4.400 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.136 5.232 -5.242 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -12.601 5.599 -5.086 1.00 0.00 C ATOM 1827 H LEU A 115 -9.351 6.920 -2.060 1.00 0.00 H ATOM 1828 HA LEU A 115 -12.350 6.788 -2.052 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.341 4.658 -2.858 1.00 0.00 H ATOM 1830 2HB LEU A 115 -12.096 4.510 -2.943 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.088 6.907 -4.298 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -9.180 5.456 -4.790 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -10.168 5.646 -6.240 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.267 4.161 -5.293 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -12.574 6.008 -6.086 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -13.386 6.080 -4.522 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -12.791 4.537 -5.136 1.00 0.00 H ATOM 1838 N SER A 116 -12.302 5.802 0.265 1.00 0.00 N ATOM 1839 CA SER A 116 -12.245 5.235 1.642 1.00 0.00 C ATOM 1840 C SER A 116 -13.588 4.596 2.004 1.00 0.00 C ATOM 1841 O SER A 116 -13.845 4.272 3.146 1.00 0.00 O ATOM 1842 CB SER A 116 -11.961 6.430 2.551 1.00 0.00 C ATOM 1843 OG SER A 116 -11.833 5.980 3.893 1.00 0.00 O ATOM 1844 H SER A 116 -13.105 6.273 -0.036 1.00 0.00 H ATOM 1845 HA SER A 116 -11.449 4.513 1.722 1.00 0.00 H ATOM 1846 1HB SER A 116 -11.045 6.907 2.248 1.00 0.00 H ATOM 1847 2HB SER A 116 -12.775 7.139 2.474 1.00 0.00 H ATOM 1848 HG SER A 116 -11.592 6.732 4.438 1.00 0.00 H ATOM 1849 N GLN A 117 -14.448 4.415 1.039 1.00 0.00 N ATOM 1850 CA GLN A 117 -15.775 3.801 1.330 1.00 0.00 C ATOM 1851 C GLN A 117 -15.852 2.396 0.726 1.00 0.00 C ATOM 1852 O GLN A 117 -16.802 1.669 0.941 1.00 0.00 O ATOM 1853 CB GLN A 117 -16.792 4.729 0.665 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.688 6.125 1.282 1.00 0.00 C ATOM 1855 CD GLN A 117 -16.418 7.152 0.184 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -15.941 6.812 -0.881 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -16.707 8.405 0.400 1.00 0.00 N ATOM 1858 H GLN A 117 -14.223 4.686 0.125 1.00 0.00 H ATOM 1859 HA GLN A 117 -15.949 3.765 2.392 1.00 0.00 H ATOM 1860 1HB GLN A 117 -16.589 4.786 -0.395 1.00 0.00 H ATOM 1861 2HB GLN A 117 -17.788 4.342 0.821 1.00 0.00 H ATOM 1862 1HG GLN A 117 -17.614 6.370 1.781 1.00 0.00 H ATOM 1863 2HG GLN A 117 -15.879 6.146 1.995 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -17.094 8.677 1.259 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -16.539 9.071 -0.293 1.00 0.00 H ATOM 1866 N TYR A 118 -14.858 2.008 -0.025 1.00 0.00 N ATOM 1867 CA TYR A 118 -14.874 0.651 -0.641 1.00 0.00 C ATOM 1868 C TYR A 118 -13.967 -0.297 0.151 1.00 0.00 C ATOM 1869 O TYR A 118 -14.198 -1.488 0.210 1.00 0.00 O ATOM 1870 CB TYR A 118 -14.328 0.854 -2.055 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.453 1.252 -2.979 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -16.665 0.553 -2.947 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -15.284 2.320 -3.869 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -17.708 0.920 -3.806 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -16.327 2.687 -4.726 1.00 0.00 C ATOM 1876 CZ TYR A 118 -17.539 1.988 -4.695 1.00 0.00 C ATOM 1877 OH TYR A 118 -18.567 2.350 -5.540 1.00 0.00 O ATOM 1878 H TYR A 118 -14.101 2.610 -0.185 1.00 0.00 H ATOM 1879 HA TYR A 118 -15.879 0.265 -0.684 1.00 0.00 H ATOM 1880 1HB TYR A 118 -13.580 1.635 -2.042 1.00 0.00 H ATOM 1881 2HB TYR A 118 -13.883 -0.065 -2.405 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -16.796 -0.271 -2.261 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -14.349 2.859 -3.893 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -18.643 0.381 -3.781 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -16.196 3.511 -5.413 1.00 0.00 H ATOM 1886 HH TYR A 118 -19.379 2.369 -5.027 1.00 0.00 H ATOM 1887 N GLY A 119 -12.933 0.224 0.754 1.00 0.00 N ATOM 1888 CA GLY A 119 -12.007 -0.645 1.535 1.00 0.00 C ATOM 1889 C GLY A 119 -10.902 -1.155 0.609 1.00 0.00 C ATOM 1890 O GLY A 119 -9.759 -0.751 0.705 1.00 0.00 O ATOM 1891 H GLY A 119 -12.762 1.187 0.690 1.00 0.00 H ATOM 1892 1HA GLY A 119 -11.571 -0.074 2.342 1.00 0.00 H ATOM 1893 2HA GLY A 119 -12.552 -1.485 1.937 1.00 0.00 H ATOM 1894 N ILE A 120 -11.236 -2.032 -0.298 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.212 -2.562 -1.245 1.00 0.00 C ATOM 1896 C ILE A 120 -8.969 -3.050 -0.492 1.00 0.00 C ATOM 1897 O ILE A 120 -7.857 -2.677 -0.809 1.00 0.00 O ATOM 1898 CB ILE A 120 -9.860 -1.374 -2.142 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.148 -0.757 -2.695 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -8.986 -1.850 -3.304 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -11.268 0.690 -2.213 1.00 0.00 C ATOM 1902 H ILE A 120 -12.166 -2.336 -0.364 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.628 -3.360 -1.840 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.323 -0.635 -1.567 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.121 -0.778 -3.775 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -11.998 -1.323 -2.344 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.111 -1.222 -3.376 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -9.546 -1.791 -4.225 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -8.683 -2.873 -3.132 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -10.296 1.160 -2.235 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -11.650 0.702 -1.202 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -11.944 1.230 -2.859 1.00 0.00 H ATOM 1913 N VAL A 121 -9.142 -3.888 0.494 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.957 -4.399 1.248 1.00 0.00 C ATOM 1915 C VAL A 121 -7.086 -5.253 0.321 1.00 0.00 C ATOM 1916 O VAL A 121 -7.553 -6.191 -0.293 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.543 -5.246 2.380 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.476 -6.202 2.919 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -9.014 -4.326 3.507 1.00 0.00 C ATOM 1920 H VAL A 121 -10.043 -4.188 0.733 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.387 -3.579 1.655 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.380 -5.817 2.006 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -7.230 -6.932 2.161 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -7.857 -6.709 3.794 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -6.591 -5.644 3.184 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -8.412 -4.498 4.387 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -10.050 -4.536 3.733 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -8.914 -3.297 3.198 1.00 0.00 H ATOM 1929 N CYS A 122 -5.824 -4.933 0.211 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.930 -5.727 -0.685 1.00 0.00 C ATOM 1931 C CYS A 122 -3.516 -5.813 -0.101 1.00 0.00 C ATOM 1932 O CYS A 122 -3.123 -5.017 0.729 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.899 -4.958 -2.011 1.00 0.00 C ATOM 1934 SG CYS A 122 -6.577 -4.467 -2.487 1.00 0.00 S ATOM 1935 H CYS A 122 -5.466 -4.171 0.711 1.00 0.00 H ATOM 1936 HA CYS A 122 -5.334 -6.713 -0.844 1.00 0.00 H ATOM 1937 1HB CYS A 122 -4.286 -4.077 -1.900 1.00 0.00 H ATOM 1938 2HB CYS A 122 -4.479 -5.589 -2.781 1.00 0.00 H ATOM 1939 HG CYS A 122 -7.037 -5.249 -2.802 1.00 0.00 H ATOM 1940 N LYS A 123 -2.745 -6.770 -0.547 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.347 -6.913 -0.045 1.00 0.00 C ATOM 1942 C LYS A 123 -0.377 -6.380 -1.102 1.00 0.00 C ATOM 1943 O LYS A 123 -0.660 -6.420 -2.283 1.00 0.00 O ATOM 1944 CB LYS A 123 -1.152 -8.416 0.159 1.00 0.00 C ATOM 1945 CG LYS A 123 0.343 -8.734 0.240 1.00 0.00 C ATOM 1946 CD LYS A 123 0.845 -9.189 -1.131 1.00 0.00 C ATOM 1947 CE LYS A 123 0.038 -10.406 -1.589 1.00 0.00 C ATOM 1948 NZ LYS A 123 1.057 -11.433 -1.942 1.00 0.00 N ATOM 1949 H LYS A 123 -3.083 -7.390 -1.226 1.00 0.00 H ATOM 1950 HA LYS A 123 -1.220 -6.389 0.888 1.00 0.00 H ATOM 1951 1HB LYS A 123 -1.635 -8.718 1.077 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.587 -8.952 -0.671 1.00 0.00 H ATOM 1953 1HG LYS A 123 0.883 -7.851 0.547 1.00 0.00 H ATOM 1954 2HG LYS A 123 0.504 -9.522 0.957 1.00 0.00 H ATOM 1955 1HD LYS A 123 0.726 -8.387 -1.844 1.00 0.00 H ATOM 1956 2HD LYS A 123 1.888 -9.458 -1.060 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.593 -10.760 -0.786 1.00 0.00 H ATOM 1958 2HE LYS A 123 -0.554 -10.159 -2.456 1.00 0.00 H ATOM 1959 1HZ LYS A 123 1.676 -11.603 -1.124 1.00 0.00 H ATOM 1960 2HZ LYS A 123 1.627 -11.093 -2.744 1.00 0.00 H ATOM 1961 3HZ LYS A 123 0.580 -12.318 -2.204 1.00 0.00 H ATOM 1962 N MET A 124 0.755 -5.863 -0.702 1.00 0.00 N ATOM 1963 CA MET A 124 1.704 -5.318 -1.725 1.00 0.00 C ATOM 1964 C MET A 124 3.134 -5.293 -1.186 1.00 0.00 C ATOM 1965 O MET A 124 3.393 -4.809 -0.102 1.00 0.00 O ATOM 1966 CB MET A 124 1.238 -3.877 -2.027 1.00 0.00 C ATOM 1967 CG MET A 124 -0.172 -3.610 -1.476 1.00 0.00 C ATOM 1968 SD MET A 124 -0.523 -1.835 -1.545 1.00 0.00 S ATOM 1969 CE MET A 124 -0.302 -1.494 0.220 1.00 0.00 C ATOM 1970 H MET A 124 0.973 -5.820 0.257 1.00 0.00 H ATOM 1971 HA MET A 124 1.661 -5.907 -2.629 1.00 0.00 H ATOM 1972 1HB MET A 124 1.929 -3.180 -1.575 1.00 0.00 H ATOM 1973 2HB MET A 124 1.233 -3.725 -3.096 1.00 0.00 H ATOM 1974 1HG MET A 124 -0.899 -4.145 -2.070 1.00 0.00 H ATOM 1975 2HG MET A 124 -0.230 -3.946 -0.451 1.00 0.00 H ATOM 1976 1HE MET A 124 0.071 -2.382 0.713 1.00 0.00 H ATOM 1977 2HE MET A 124 -1.248 -1.215 0.655 1.00 0.00 H ATOM 1978 3HE MET A 124 0.402 -0.685 0.343 1.00 0.00 H ATOM 1979 N ASN A 125 4.074 -5.780 -1.953 1.00 0.00 N ATOM 1980 CA ASN A 125 5.491 -5.746 -1.499 1.00 0.00 C ATOM 1981 C ASN A 125 6.052 -4.359 -1.808 1.00 0.00 C ATOM 1982 O ASN A 125 5.970 -3.889 -2.924 1.00 0.00 O ATOM 1983 CB ASN A 125 6.213 -6.815 -2.322 1.00 0.00 C ATOM 1984 CG ASN A 125 5.394 -8.109 -2.330 1.00 0.00 C ATOM 1985 OD1 ASN A 125 5.418 -8.848 -3.294 1.00 0.00 O ATOM 1986 ND2 ASN A 125 4.665 -8.418 -1.292 1.00 0.00 N ATOM 1987 H ASN A 125 3.849 -6.143 -2.836 1.00 0.00 H ATOM 1988 HA ASN A 125 5.561 -5.964 -0.445 1.00 0.00 H ATOM 1989 1HB ASN A 125 6.338 -6.464 -3.336 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.182 -7.011 -1.887 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 4.643 -7.825 -0.513 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 4.140 -9.247 -1.292 1.00 0.00 H ATOM 1993 N ILE A 126 6.584 -3.679 -0.833 1.00 0.00 N ATOM 1994 CA ILE A 126 7.100 -2.304 -1.094 1.00 0.00 C ATOM 1995 C ILE A 126 8.603 -2.203 -0.816 1.00 0.00 C ATOM 1996 O ILE A 126 9.130 -2.828 0.082 1.00 0.00 O ATOM 1997 CB ILE A 126 6.299 -1.417 -0.132 1.00 0.00 C ATOM 1998 CG1 ILE A 126 4.935 -1.116 -0.756 1.00 0.00 C ATOM 1999 CG2 ILE A 126 7.035 -0.098 0.139 1.00 0.00 C ATOM 2000 CD1 ILE A 126 3.840 -1.307 0.292 1.00 0.00 C ATOM 2001 H ILE A 126 6.618 -4.058 0.070 1.00 0.00 H ATOM 2002 HA ILE A 126 6.890 -2.016 -2.110 1.00 0.00 H ATOM 2003 HB ILE A 126 6.156 -1.942 0.800 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 4.920 -0.097 -1.115 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.761 -1.789 -1.583 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 7.323 -0.053 1.180 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 6.379 0.730 -0.087 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.914 -0.035 -0.483 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 2.992 -0.688 0.041 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.219 -1.022 1.262 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.537 -2.343 0.313 1.00 0.00 H ATOM 2012 N LYS A 127 9.283 -1.391 -1.579 1.00 0.00 N ATOM 2013 CA LYS A 127 10.750 -1.202 -1.368 1.00 0.00 C ATOM 2014 C LYS A 127 10.968 0.052 -0.515 1.00 0.00 C ATOM 2015 O LYS A 127 10.694 1.156 -0.941 1.00 0.00 O ATOM 2016 CB LYS A 127 11.334 -1.017 -2.771 1.00 0.00 C ATOM 2017 CG LYS A 127 12.342 -2.132 -3.055 1.00 0.00 C ATOM 2018 CD LYS A 127 12.155 -2.643 -4.485 1.00 0.00 C ATOM 2019 CE LYS A 127 11.917 -4.154 -4.457 1.00 0.00 C ATOM 2020 NZ LYS A 127 13.115 -4.747 -5.116 1.00 0.00 N ATOM 2021 H LYS A 127 8.819 -0.887 -2.285 1.00 0.00 H ATOM 2022 HA LYS A 127 11.185 -2.070 -0.893 1.00 0.00 H ATOM 2023 1HB LYS A 127 10.539 -1.058 -3.499 1.00 0.00 H ATOM 2024 2HB LYS A 127 11.831 -0.060 -2.831 1.00 0.00 H ATOM 2025 1HG LYS A 127 13.346 -1.751 -2.934 1.00 0.00 H ATOM 2026 2HG LYS A 127 12.180 -2.944 -2.363 1.00 0.00 H ATOM 2027 1HD LYS A 127 11.304 -2.150 -4.934 1.00 0.00 H ATOM 2028 2HD LYS A 127 13.042 -2.430 -5.062 1.00 0.00 H ATOM 2029 1HE LYS A 127 11.836 -4.502 -3.437 1.00 0.00 H ATOM 2030 2HE LYS A 127 11.027 -4.405 -5.013 1.00 0.00 H ATOM 2031 1HZ LYS A 127 13.103 -5.779 -4.991 1.00 0.00 H ATOM 2032 2HZ LYS A 127 13.977 -4.353 -4.686 1.00 0.00 H ATOM 2033 3HZ LYS A 127 13.099 -4.522 -6.131 1.00 0.00 H ATOM 2034 N VAL A 128 11.425 -0.107 0.696 1.00 0.00 N ATOM 2035 CA VAL A 128 11.615 1.081 1.579 1.00 0.00 C ATOM 2036 C VAL A 128 13.066 1.571 1.576 1.00 0.00 C ATOM 2037 O VAL A 128 13.990 0.835 1.291 1.00 0.00 O ATOM 2038 CB VAL A 128 11.226 0.594 2.972 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.756 0.174 2.971 1.00 0.00 C ATOM 2040 CG2 VAL A 128 12.101 -0.602 3.357 1.00 0.00 C ATOM 2041 H VAL A 128 11.617 -1.007 1.034 1.00 0.00 H ATOM 2042 HA VAL A 128 10.954 1.877 1.278 1.00 0.00 H ATOM 2043 HB VAL A 128 11.370 1.393 3.685 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.292 0.483 3.896 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 9.688 -0.900 2.877 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.249 0.640 2.139 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.472 -1.442 3.612 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 12.715 -0.339 4.208 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 12.736 -0.866 2.525 1.00 0.00 H ATOM 2050 N LYS A 129 13.257 2.818 1.913 1.00 0.00 N ATOM 2051 CA LYS A 129 14.630 3.399 1.964 1.00 0.00 C ATOM 2052 C LYS A 129 14.565 4.795 2.589 1.00 0.00 C ATOM 2053 O LYS A 129 13.515 5.398 2.672 1.00 0.00 O ATOM 2054 CB LYS A 129 15.108 3.478 0.514 1.00 0.00 C ATOM 2055 CG LYS A 129 14.047 4.167 -0.347 1.00 0.00 C ATOM 2056 CD LYS A 129 14.287 3.835 -1.823 1.00 0.00 C ATOM 2057 CE LYS A 129 14.299 5.129 -2.643 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.736 5.503 -2.757 1.00 0.00 N ATOM 2059 H LYS A 129 12.488 3.376 2.149 1.00 0.00 H ATOM 2060 HA LYS A 129 15.285 2.762 2.537 1.00 0.00 H ATOM 2061 1HB LYS A 129 16.028 4.042 0.472 1.00 0.00 H ATOM 2062 2HB LYS A 129 15.283 2.481 0.142 1.00 0.00 H ATOM 2063 1HG LYS A 129 13.066 3.823 -0.054 1.00 0.00 H ATOM 2064 2HG LYS A 129 14.112 5.235 -0.208 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.237 3.331 -1.928 1.00 0.00 H ATOM 2066 2HD LYS A 129 13.497 3.192 -2.181 1.00 0.00 H ATOM 2067 1HE LYS A 129 13.874 4.956 -3.622 1.00 0.00 H ATOM 2068 2HE LYS A 129 13.755 5.905 -2.128 1.00 0.00 H ATOM 2069 1HZ LYS A 129 16.227 4.816 -3.361 1.00 0.00 H ATOM 2070 2HZ LYS A 129 16.168 5.508 -1.811 1.00 0.00 H ATOM 2071 3HZ LYS A 129 15.814 6.450 -3.180 1.00 0.00 H ATOM 2072 N MET A 130 15.674 5.307 3.040 1.00 0.00 N ATOM 2073 CA MET A 130 15.663 6.660 3.674 1.00 0.00 C ATOM 2074 C MET A 130 15.902 7.759 2.636 1.00 0.00 C ATOM 2075 O MET A 130 17.017 8.003 2.219 1.00 0.00 O ATOM 2076 CB MET A 130 16.802 6.629 4.693 1.00 0.00 C ATOM 2077 CG MET A 130 16.363 5.832 5.924 1.00 0.00 C ATOM 2078 SD MET A 130 15.845 6.972 7.233 1.00 0.00 S ATOM 2079 CE MET A 130 14.071 6.615 7.167 1.00 0.00 C ATOM 2080 H MET A 130 16.511 4.800 2.972 1.00 0.00 H ATOM 2081 HA MET A 130 14.729 6.829 4.183 1.00 0.00 H ATOM 2082 1HB MET A 130 17.668 6.159 4.249 1.00 0.00 H ATOM 2083 2HB MET A 130 17.049 7.637 4.988 1.00 0.00 H ATOM 2084 1HG MET A 130 15.537 5.188 5.661 1.00 0.00 H ATOM 2085 2HG MET A 130 17.188 5.231 6.277 1.00 0.00 H ATOM 2086 1HE MET A 130 13.756 6.172 8.104 1.00 0.00 H ATOM 2087 2HE MET A 130 13.870 5.927 6.362 1.00 0.00 H ATOM 2088 3HE MET A 130 13.525 7.535 6.997 1.00 0.00 H ATOM 2089 N TYR A 131 14.864 8.441 2.234 1.00 0.00 N ATOM 2090 CA TYR A 131 15.035 9.544 1.245 1.00 0.00 C ATOM 2091 C TYR A 131 15.422 10.821 1.995 1.00 0.00 C ATOM 2092 O TYR A 131 14.579 11.590 2.414 1.00 0.00 O ATOM 2093 CB TYR A 131 13.670 9.694 0.560 1.00 0.00 C ATOM 2094 CG TYR A 131 13.637 10.947 -0.284 1.00 0.00 C ATOM 2095 CD1 TYR A 131 14.825 11.614 -0.611 1.00 0.00 C ATOM 2096 CD2 TYR A 131 12.409 11.447 -0.736 1.00 0.00 C ATOM 2097 CE1 TYR A 131 14.782 12.776 -1.386 1.00 0.00 C ATOM 2098 CE2 TYR A 131 12.371 12.606 -1.509 1.00 0.00 C ATOM 2099 CZ TYR A 131 13.556 13.273 -1.836 1.00 0.00 C ATOM 2100 OH TYR A 131 13.515 14.418 -2.603 1.00 0.00 O ATOM 2101 H TYR A 131 13.974 8.241 2.596 1.00 0.00 H ATOM 2102 HA TYR A 131 15.791 9.286 0.519 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.490 8.840 -0.074 1.00 0.00 H ATOM 2104 2HB TYR A 131 12.896 9.753 1.309 1.00 0.00 H ATOM 2105 HD1 TYR A 131 15.773 11.231 -0.266 1.00 0.00 H ATOM 2106 HD2 TYR A 131 11.489 10.933 -0.495 1.00 0.00 H ATOM 2107 HE1 TYR A 131 15.697 13.287 -1.637 1.00 0.00 H ATOM 2108 HE2 TYR A 131 11.422 12.983 -1.852 1.00 0.00 H ATOM 2109 HH TYR A 131 13.900 14.214 -3.457 1.00 0.00 H ATOM 2110 N ASN A 132 16.698 11.038 2.179 1.00 0.00 N ATOM 2111 CA ASN A 132 17.167 12.250 2.915 1.00 0.00 C ATOM 2112 C ASN A 132 16.897 12.089 4.414 1.00 0.00 C ATOM 2113 O ASN A 132 17.145 12.982 5.199 1.00 0.00 O ATOM 2114 CB ASN A 132 16.364 13.421 2.344 1.00 0.00 C ATOM 2115 CG ASN A 132 17.290 14.513 1.903 1.00 0.00 C ATOM 2116 OD1 ASN A 132 18.496 14.406 2.000 1.00 0.00 O ATOM 2117 ND2 ASN A 132 16.756 15.575 1.416 1.00 0.00 N ATOM 2118 H ASN A 132 17.355 10.393 1.841 1.00 0.00 H ATOM 2119 HA ASN A 132 18.220 12.408 2.741 1.00 0.00 H ATOM 2120 1HB ASN A 132 15.794 13.104 1.492 1.00 0.00 H ATOM 2121 2HB ASN A 132 15.704 13.820 3.090 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 15.783 15.648 1.343 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 17.311 16.286 1.126 1.00 0.00 H ATOM 2124 N GLY A 133 16.394 10.951 4.819 1.00 0.00 N ATOM 2125 CA GLY A 133 16.118 10.736 6.269 1.00 0.00 C ATOM 2126 C GLY A 133 14.692 10.213 6.456 1.00 0.00 C ATOM 2127 O GLY A 133 14.322 9.756 7.520 1.00 0.00 O ATOM 2128 H GLY A 133 16.204 10.240 4.173 1.00 0.00 H ATOM 2129 1HA GLY A 133 16.821 10.018 6.665 1.00 0.00 H ATOM 2130 2HA GLY A 133 16.223 11.671 6.797 1.00 0.00 H ATOM 2131 N LYS A 134 13.884 10.285 5.435 1.00 0.00 N ATOM 2132 CA LYS A 134 12.487 9.811 5.550 1.00 0.00 C ATOM 2133 C LYS A 134 12.326 8.433 4.920 1.00 0.00 C ATOM 2134 O LYS A 134 13.080 8.040 4.055 1.00 0.00 O ATOM 2135 CB LYS A 134 11.686 10.843 4.778 1.00 0.00 C ATOM 2136 CG LYS A 134 11.077 11.814 5.772 1.00 0.00 C ATOM 2137 CD LYS A 134 11.225 13.236 5.249 1.00 0.00 C ATOM 2138 CE LYS A 134 12.545 13.822 5.756 1.00 0.00 C ATOM 2139 NZ LYS A 134 13.224 14.350 4.541 1.00 0.00 N ATOM 2140 H LYS A 134 14.190 10.663 4.593 1.00 0.00 H ATOM 2141 HA LYS A 134 12.172 9.797 6.581 1.00 0.00 H ATOM 2142 1HB LYS A 134 12.341 11.374 4.103 1.00 0.00 H ATOM 2143 2HB LYS A 134 10.908 10.355 4.221 1.00 0.00 H ATOM 2144 1HG LYS A 134 10.034 11.582 5.909 1.00 0.00 H ATOM 2145 2HG LYS A 134 11.600 11.723 6.711 1.00 0.00 H ATOM 2146 1HD LYS A 134 11.223 13.221 4.170 1.00 0.00 H ATOM 2147 2HD LYS A 134 10.404 13.835 5.606 1.00 0.00 H ATOM 2148 1HE LYS A 134 12.355 14.620 6.461 1.00 0.00 H ATOM 2149 2HE LYS A 134 13.148 13.050 6.212 1.00 0.00 H ATOM 2150 1HZ LYS A 134 13.200 13.631 3.790 1.00 0.00 H ATOM 2151 2HZ LYS A 134 14.213 14.578 4.770 1.00 0.00 H ATOM 2152 3HZ LYS A 134 12.737 15.207 4.214 1.00 0.00 H ATOM 2153 N LEU A 135 11.343 7.698 5.348 1.00 0.00 N ATOM 2154 CA LEU A 135 11.130 6.341 4.778 1.00 0.00 C ATOM 2155 C LEU A 135 10.444 6.429 3.412 1.00 0.00 C ATOM 2156 O LEU A 135 9.251 6.638 3.316 1.00 0.00 O ATOM 2157 CB LEU A 135 10.234 5.624 5.789 1.00 0.00 C ATOM 2158 CG LEU A 135 9.564 4.411 5.132 1.00 0.00 C ATOM 2159 CD1 LEU A 135 10.606 3.314 4.904 1.00 0.00 C ATOM 2160 CD2 LEU A 135 8.462 3.882 6.052 1.00 0.00 C ATOM 2161 H LEU A 135 10.745 8.042 6.048 1.00 0.00 H ATOM 2162 HA LEU A 135 12.070 5.822 4.691 1.00 0.00 H ATOM 2163 1HB LEU A 135 10.835 5.292 6.622 1.00 0.00 H ATOM 2164 2HB LEU A 135 9.473 6.305 6.143 1.00 0.00 H ATOM 2165 HG LEU A 135 9.134 4.703 4.186 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 11.216 3.569 4.050 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 10.104 2.376 4.722 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 11.232 3.224 5.780 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 7.674 3.448 5.453 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 8.061 4.695 6.639 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 8.871 3.130 6.708 1.00 0.00 H ATOM 2172 N ASN A 136 11.185 6.241 2.356 1.00 0.00 N ATOM 2173 CA ASN A 136 10.570 6.281 1.001 1.00 0.00 C ATOM 2174 C ASN A 136 10.109 4.871 0.632 1.00 0.00 C ATOM 2175 O ASN A 136 10.910 4.002 0.353 1.00 0.00 O ATOM 2176 CB ASN A 136 11.683 6.752 0.067 1.00 0.00 C ATOM 2177 CG ASN A 136 11.235 6.581 -1.385 1.00 0.00 C ATOM 2178 OD1 ASN A 136 10.935 7.547 -2.057 1.00 0.00 O ATOM 2179 ND2 ASN A 136 11.175 5.383 -1.900 1.00 0.00 N ATOM 2180 H ASN A 136 12.141 6.053 2.456 1.00 0.00 H ATOM 2181 HA ASN A 136 9.741 6.973 0.978 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.897 7.793 0.259 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.571 6.163 0.240 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 11.416 4.604 -1.357 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 10.889 5.264 -2.829 1.00 0.00 H ATOM 2186 N ALA A 137 8.828 4.626 0.658 1.00 0.00 N ATOM 2187 CA ALA A 137 8.332 3.257 0.340 1.00 0.00 C ATOM 2188 C ALA A 137 7.636 3.219 -1.022 1.00 0.00 C ATOM 2189 O ALA A 137 6.725 3.976 -1.292 1.00 0.00 O ATOM 2190 CB ALA A 137 7.336 2.934 1.453 1.00 0.00 C ATOM 2191 H ALA A 137 8.197 5.333 0.907 1.00 0.00 H ATOM 2192 HA ALA A 137 9.145 2.549 0.364 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.366 2.736 1.022 1.00 0.00 H ATOM 2194 2HB ALA A 137 7.265 3.773 2.128 1.00 0.00 H ATOM 2195 3HB ALA A 137 7.673 2.062 1.995 1.00 0.00 H ATOM 2196 N ILE A 138 8.047 2.315 -1.868 1.00 0.00 N ATOM 2197 CA ILE A 138 7.403 2.185 -3.208 1.00 0.00 C ATOM 2198 C ILE A 138 6.624 0.868 -3.256 1.00 0.00 C ATOM 2199 O ILE A 138 6.716 0.060 -2.361 1.00 0.00 O ATOM 2200 CB ILE A 138 8.546 2.171 -4.230 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.722 1.359 -3.695 1.00 0.00 C ATOM 2202 CG2 ILE A 138 9.012 3.601 -4.510 1.00 0.00 C ATOM 2203 CD1 ILE A 138 10.784 1.217 -4.789 1.00 0.00 C ATOM 2204 H ILE A 138 8.768 1.703 -1.612 1.00 0.00 H ATOM 2205 HA ILE A 138 6.746 3.021 -3.393 1.00 0.00 H ATOM 2206 HB ILE A 138 8.194 1.722 -5.144 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.149 1.861 -2.839 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.375 0.383 -3.406 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 9.071 3.757 -5.577 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 9.986 3.754 -4.070 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 8.309 4.300 -4.081 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.768 1.294 -4.348 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 10.656 2.001 -5.521 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 10.679 0.255 -5.269 1.00 0.00 H ATOM 2215 N VAL A 139 5.855 0.637 -4.278 1.00 0.00 N ATOM 2216 CA VAL A 139 5.086 -0.641 -4.329 1.00 0.00 C ATOM 2217 C VAL A 139 5.613 -1.555 -5.439 1.00 0.00 C ATOM 2218 O VAL A 139 5.599 -1.211 -6.604 1.00 0.00 O ATOM 2219 CB VAL A 139 3.643 -0.230 -4.615 1.00 0.00 C ATOM 2220 CG1 VAL A 139 2.747 -1.471 -4.600 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.172 0.751 -3.539 1.00 0.00 C ATOM 2222 H VAL A 139 5.778 1.293 -4.999 1.00 0.00 H ATOM 2223 HA VAL A 139 5.141 -1.144 -3.378 1.00 0.00 H ATOM 2224 HB VAL A 139 3.589 0.241 -5.585 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 2.243 -1.540 -3.646 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 3.351 -2.353 -4.752 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 2.014 -1.396 -5.389 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 2.488 1.463 -3.976 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 4.024 1.274 -3.132 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 2.672 0.209 -2.751 1.00 0.00 H ATOM 2231 N ARG A 140 6.068 -2.726 -5.080 1.00 0.00 N ATOM 2232 CA ARG A 140 6.586 -3.678 -6.105 1.00 0.00 C ATOM 2233 C ARG A 140 5.432 -4.505 -6.679 1.00 0.00 C ATOM 2234 O ARG A 140 5.413 -4.833 -7.848 1.00 0.00 O ATOM 2235 CB ARG A 140 7.572 -4.577 -5.355 1.00 0.00 C ATOM 2236 CG ARG A 140 8.175 -5.600 -6.322 1.00 0.00 C ATOM 2237 CD ARG A 140 8.923 -4.868 -7.440 1.00 0.00 C ATOM 2238 NE ARG A 140 8.236 -5.279 -8.695 1.00 0.00 N ATOM 2239 CZ ARG A 140 8.632 -4.801 -9.844 1.00 0.00 C ATOM 2240 NH1 ARG A 140 9.064 -3.572 -9.927 1.00 0.00 N ATOM 2241 NH2 ARG A 140 8.599 -5.554 -10.909 1.00 0.00 N ATOM 2242 H ARG A 140 6.060 -2.985 -4.135 1.00 0.00 H ATOM 2243 HA ARG A 140 7.098 -3.145 -6.891 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.361 -3.973 -4.930 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.052 -5.098 -4.564 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.862 -6.239 -5.786 1.00 0.00 H ATOM 2247 2HG ARG A 140 7.386 -6.199 -6.751 1.00 0.00 H ATOM 2248 1HD ARG A 140 8.849 -3.799 -7.302 1.00 0.00 H ATOM 2249 2HD ARG A 140 9.956 -5.176 -7.466 1.00 0.00 H ATOM 2250 HE ARG A 140 7.486 -5.910 -8.660 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 9.094 -2.996 -9.110 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 9.365 -3.207 -10.808 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 8.271 -6.497 -10.845 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 8.900 -5.188 -11.789 1.00 0.00 H ATOM 2255 N GLU A 141 4.468 -4.844 -5.864 1.00 0.00 N ATOM 2256 CA GLU A 141 3.318 -5.648 -6.367 1.00 0.00 C ATOM 2257 C GLU A 141 2.001 -4.941 -6.036 1.00 0.00 C ATOM 2258 O GLU A 141 1.971 -3.755 -5.778 1.00 0.00 O ATOM 2259 CB GLU A 141 3.420 -6.982 -5.628 1.00 0.00 C ATOM 2260 CG GLU A 141 4.599 -7.782 -6.186 1.00 0.00 C ATOM 2261 CD GLU A 141 4.341 -9.276 -5.986 1.00 0.00 C ATOM 2262 OE1 GLU A 141 3.251 -9.717 -6.309 1.00 0.00 O ATOM 2263 OE2 GLU A 141 5.240 -9.954 -5.514 1.00 0.00 O ATOM 2264 H GLU A 141 4.497 -4.571 -4.921 1.00 0.00 H ATOM 2265 HA GLU A 141 3.406 -5.808 -7.431 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.574 -6.800 -4.574 1.00 0.00 H ATOM 2267 2HB GLU A 141 2.508 -7.544 -5.767 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.709 -7.572 -7.239 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.502 -7.502 -5.664 1.00 0.00 H ATOM 2270 N CYS A 142 0.911 -5.659 -6.040 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.398 -5.021 -5.724 1.00 0.00 C ATOM 2272 C CYS A 142 -1.533 -6.030 -5.907 1.00 0.00 C ATOM 2273 O CYS A 142 -2.444 -5.823 -6.684 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.532 -3.871 -6.724 1.00 0.00 C ATOM 2275 SG CYS A 142 -0.753 -2.318 -5.824 1.00 0.00 S ATOM 2276 H CYS A 142 0.954 -6.615 -6.250 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.395 -4.634 -4.717 1.00 0.00 H ATOM 2278 1HB CYS A 142 0.361 -3.814 -7.328 1.00 0.00 H ATOM 2279 2HB CYS A 142 -1.387 -4.045 -7.360 1.00 0.00 H ATOM 2280 HG CYS A 142 -0.633 -2.497 -4.888 1.00 0.00 H ATOM 2281 N GLU A 143 -1.482 -7.120 -5.195 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.554 -8.146 -5.325 1.00 0.00 C ATOM 2283 C GLU A 143 -3.714 -7.820 -4.379 1.00 0.00 C ATOM 2284 O GLU A 143 -3.505 -7.541 -3.216 1.00 0.00 O ATOM 2285 CB GLU A 143 -1.886 -9.462 -4.922 1.00 0.00 C ATOM 2286 CG GLU A 143 -0.765 -9.788 -5.911 1.00 0.00 C ATOM 2287 CD GLU A 143 -1.370 -10.078 -7.285 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -0.658 -9.938 -8.265 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -2.535 -10.436 -7.332 1.00 0.00 O ATOM 2290 H GLU A 143 -0.737 -7.266 -4.575 1.00 0.00 H ATOM 2291 HA GLU A 143 -2.900 -8.205 -6.346 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.474 -9.368 -3.928 1.00 0.00 H ATOM 2293 2HB GLU A 143 -2.617 -10.256 -4.936 1.00 0.00 H ATOM 2294 1HG GLU A 143 -0.092 -8.946 -5.982 1.00 0.00 H ATOM 2295 2HG GLU A 143 -0.222 -10.655 -5.569 1.00 0.00 H ATOM 2296 N PRO A 144 -4.904 -7.867 -4.913 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.112 -7.576 -4.106 1.00 0.00 C ATOM 2298 C PRO A 144 -6.368 -8.700 -3.101 1.00 0.00 C ATOM 2299 O PRO A 144 -6.122 -9.859 -3.372 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.229 -7.492 -5.141 1.00 0.00 C ATOM 2301 CG PRO A 144 -6.741 -8.295 -6.303 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.236 -8.196 -6.303 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.008 -6.631 -3.599 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.141 -7.918 -4.743 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.390 -6.468 -5.440 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.048 -9.326 -6.194 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.131 -7.887 -7.223 1.00 0.00 H ATOM 2308 1HD PRO A 144 -4.795 -9.141 -6.589 1.00 0.00 H ATOM 2309 2HD PRO A 144 -4.909 -7.407 -6.961 1.00 0.00 H ATOM 2310 N VAL A 145 -6.857 -8.363 -1.941 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.129 -9.406 -0.911 1.00 0.00 C ATOM 2312 C VAL A 145 -8.509 -9.177 -0.288 1.00 0.00 C ATOM 2313 O VAL A 145 -8.628 -8.917 0.893 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.023 -9.227 0.131 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -6.373 -10.010 1.398 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -4.699 -9.745 -0.436 1.00 0.00 C ATOM 2317 H VAL A 145 -7.045 -7.421 -1.746 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.070 -10.391 -1.349 1.00 0.00 H ATOM 2319 HB VAL A 145 -5.925 -8.179 0.373 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -7.284 -10.566 1.238 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -6.509 -9.321 2.218 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -5.569 -10.693 1.632 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -4.628 -10.810 -0.267 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -3.877 -9.248 0.056 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -4.658 -9.546 -1.496 1.00 0.00 H ATOM 2326 N PRO A 146 -9.513 -9.282 -1.116 1.00 0.00 N ATOM 2327 CA PRO A 146 -10.912 -9.087 -0.655 1.00 0.00 C ATOM 2328 C PRO A 146 -11.356 -10.242 0.249 1.00 0.00 C ATOM 2329 O PRO A 146 -11.234 -10.178 1.455 1.00 0.00 O ATOM 2330 CB PRO A 146 -11.717 -9.070 -1.953 1.00 0.00 C ATOM 2331 CG PRO A 146 -10.880 -9.829 -2.931 1.00 0.00 C ATOM 2332 CD PRO A 146 -9.443 -9.591 -2.547 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.016 -8.144 -0.146 1.00 0.00 H ATOM 2334 1HB PRO A 146 -12.670 -9.558 -1.809 1.00 0.00 H ATOM 2335 2HB PRO A 146 -11.858 -8.057 -2.296 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.110 -10.885 -2.875 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.054 -9.465 -3.931 1.00 0.00 H ATOM 2338 1HD PRO A 146 -8.852 -10.480 -2.720 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.040 -8.751 -3.087 1.00 0.00 H ATOM 2340 N HIS A 147 -11.879 -11.294 -0.323 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.336 -12.441 0.512 1.00 0.00 C ATOM 2342 C HIS A 147 -12.141 -13.768 -0.231 1.00 0.00 C ATOM 2343 O HIS A 147 -11.745 -14.759 0.350 1.00 0.00 O ATOM 2344 CB HIS A 147 -13.820 -12.175 0.757 1.00 0.00 C ATOM 2345 CG HIS A 147 -13.963 -11.156 1.853 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -14.007 -9.795 1.596 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -14.059 -11.284 3.217 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -14.124 -9.162 2.779 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -14.162 -10.023 3.799 1.00 0.00 N ATOM 2350 H HIS A 147 -11.977 -11.326 -1.297 1.00 0.00 H ATOM 2351 HA HIS A 147 -11.808 -12.456 1.452 1.00 0.00 H ATOM 2352 1HB HIS A 147 -14.272 -11.796 -0.149 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.309 -13.091 1.049 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -13.960 -9.369 0.714 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -14.058 -12.220 3.756 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -14.180 -8.090 2.890 1.00 0.00 H ATOM 2357 N SER A 148 -12.417 -13.802 -1.506 1.00 0.00 N ATOM 2358 CA SER A 148 -12.242 -15.075 -2.268 1.00 0.00 C ATOM 2359 C SER A 148 -10.776 -15.250 -2.674 1.00 0.00 C ATOM 2360 O SER A 148 -10.413 -16.200 -3.338 1.00 0.00 O ATOM 2361 CB SER A 148 -13.128 -14.925 -3.503 1.00 0.00 C ATOM 2362 OG SER A 148 -13.497 -16.215 -3.973 1.00 0.00 O ATOM 2363 H SER A 148 -12.737 -12.996 -1.963 1.00 0.00 H ATOM 2364 HA SER A 148 -12.571 -15.915 -1.677 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.017 -14.375 -3.247 1.00 0.00 H ATOM 2366 2HB SER A 148 -12.585 -14.392 -4.274 1.00 0.00 H ATOM 2367 HG SER A 148 -13.951 -16.106 -4.812 1.00 0.00 H ATOM 2368 N GLN A 149 -9.932 -14.337 -2.280 1.00 0.00 N ATOM 2369 CA GLN A 149 -8.488 -14.445 -2.641 1.00 0.00 C ATOM 2370 C GLN A 149 -7.628 -14.460 -1.374 1.00 0.00 C ATOM 2371 O GLN A 149 -6.577 -15.068 -1.331 1.00 0.00 O ATOM 2372 CB GLN A 149 -8.202 -13.191 -3.469 1.00 0.00 C ATOM 2373 CG GLN A 149 -9.252 -13.061 -4.573 1.00 0.00 C ATOM 2374 CD GLN A 149 -8.579 -12.603 -5.869 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -7.908 -13.376 -6.524 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -8.733 -11.370 -6.270 1.00 0.00 N ATOM 2377 H GLN A 149 -10.246 -13.579 -1.746 1.00 0.00 H ATOM 2378 HA GLN A 149 -8.310 -15.328 -3.233 1.00 0.00 H ATOM 2379 1HB GLN A 149 -8.242 -12.321 -2.829 1.00 0.00 H ATOM 2380 2HB GLN A 149 -7.221 -13.268 -3.913 1.00 0.00 H ATOM 2381 1HG GLN A 149 -9.726 -14.019 -4.732 1.00 0.00 H ATOM 2382 2HG GLN A 149 -9.995 -12.334 -4.280 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -9.275 -10.748 -5.743 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -8.306 -11.069 -7.098 1.00 0.00 H ATOM 2385 N ILE A 150 -8.068 -13.794 -0.343 1.00 0.00 N ATOM 2386 CA ILE A 150 -7.285 -13.763 0.921 1.00 0.00 C ATOM 2387 C ILE A 150 -6.798 -15.169 1.286 1.00 0.00 C ATOM 2388 O ILE A 150 -5.640 -15.376 1.590 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.265 -13.245 1.976 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -7.650 -13.423 3.359 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -9.581 -14.026 1.907 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -7.898 -12.167 4.195 1.00 0.00 C ATOM 2393 H ILE A 150 -8.916 -13.311 -0.399 1.00 0.00 H ATOM 2394 HA ILE A 150 -6.451 -13.087 0.832 1.00 0.00 H ATOM 2395 HB ILE A 150 -8.460 -12.198 1.800 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -8.101 -14.277 3.843 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -6.589 -13.584 3.258 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -10.390 -13.395 2.248 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -9.514 -14.898 2.540 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -9.769 -14.335 0.892 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -7.173 -12.116 4.992 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -8.893 -12.206 4.615 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -7.807 -11.292 3.567 1.00 0.00 H ATOM 2404 N SER A 151 -7.675 -16.134 1.262 1.00 0.00 N ATOM 2405 CA SER A 151 -7.268 -17.525 1.612 1.00 0.00 C ATOM 2406 C SER A 151 -6.376 -18.120 0.519 1.00 0.00 C ATOM 2407 O SER A 151 -5.882 -19.223 0.641 1.00 0.00 O ATOM 2408 CB SER A 151 -8.580 -18.302 1.716 1.00 0.00 C ATOM 2409 OG SER A 151 -9.216 -17.980 2.944 1.00 0.00 O ATOM 2410 H SER A 151 -8.603 -15.943 1.017 1.00 0.00 H ATOM 2411 HA SER A 151 -6.757 -17.540 2.561 1.00 0.00 H ATOM 2412 1HB SER A 151 -9.227 -18.030 0.898 1.00 0.00 H ATOM 2413 2HB SER A 151 -8.373 -19.364 1.672 1.00 0.00 H ATOM 2414 HG SER A 151 -8.536 -17.734 3.574 1.00 0.00 H ATOM 2415 N SER A 152 -6.152 -17.395 -0.541 1.00 0.00 N ATOM 2416 CA SER A 152 -5.278 -17.918 -1.628 1.00 0.00 C ATOM 2417 C SER A 152 -4.021 -17.055 -1.718 1.00 0.00 C ATOM 2418 O SER A 152 -3.071 -17.377 -2.404 1.00 0.00 O ATOM 2419 CB SER A 152 -6.109 -17.800 -2.904 1.00 0.00 C ATOM 2420 OG SER A 152 -6.330 -19.096 -3.442 1.00 0.00 O ATOM 2421 H SER A 152 -6.546 -16.499 -0.618 1.00 0.00 H ATOM 2422 HA SER A 152 -5.020 -18.950 -1.445 1.00 0.00 H ATOM 2423 1HB SER A 152 -7.059 -17.344 -2.676 1.00 0.00 H ATOM 2424 2HB SER A 152 -5.582 -17.185 -3.621 1.00 0.00 H ATOM 2425 HG SER A 152 -5.527 -19.610 -3.319 1.00 0.00 H ATOM 2426 N ILE A 153 -4.015 -15.957 -1.014 1.00 0.00 N ATOM 2427 CA ILE A 153 -2.839 -15.052 -1.028 1.00 0.00 C ATOM 2428 C ILE A 153 -2.157 -15.089 0.338 1.00 0.00 C ATOM 2429 O ILE A 153 -0.954 -14.968 0.452 1.00 0.00 O ATOM 2430 CB ILE A 153 -3.436 -13.675 -1.289 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -4.157 -13.690 -2.635 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -2.324 -12.626 -1.309 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -4.536 -12.262 -3.027 1.00 0.00 C ATOM 2434 H ILE A 153 -4.794 -15.726 -0.468 1.00 0.00 H ATOM 2435 HA ILE A 153 -2.152 -15.321 -1.814 1.00 0.00 H ATOM 2436 HB ILE A 153 -4.144 -13.442 -0.506 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -3.506 -14.113 -3.386 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -5.051 -14.290 -2.552 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -1.951 -12.515 -2.316 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -1.519 -12.942 -0.660 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -2.714 -11.680 -0.964 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -5.521 -12.260 -3.471 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -3.820 -11.882 -3.740 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -4.537 -11.635 -2.148 1.00 0.00 H ATOM 2445 N ALA A 154 -2.931 -15.262 1.373 1.00 0.00 N ATOM 2446 CA ALA A 154 -2.350 -15.315 2.744 1.00 0.00 C ATOM 2447 C ALA A 154 -2.878 -16.547 3.483 1.00 0.00 C ATOM 2448 O ALA A 154 -3.733 -17.256 2.990 1.00 0.00 O ATOM 2449 CB ALA A 154 -2.826 -14.032 3.427 1.00 0.00 C ATOM 2450 H ALA A 154 -3.900 -15.359 1.244 1.00 0.00 H ATOM 2451 HA ALA A 154 -1.273 -15.333 2.699 1.00 0.00 H ATOM 2452 1HB ALA A 154 -2.747 -14.146 4.499 1.00 0.00 H ATOM 2453 2HB ALA A 154 -3.855 -13.842 3.161 1.00 0.00 H ATOM 2454 3HB ALA A 154 -2.211 -13.204 3.107 1.00 0.00 H ATOM 2455 N SER A 155 -2.377 -16.813 4.658 1.00 0.00 N ATOM 2456 CA SER A 155 -2.858 -18.004 5.413 1.00 0.00 C ATOM 2457 C SER A 155 -2.097 -18.149 6.734 1.00 0.00 C ATOM 2458 O SER A 155 -2.690 -18.155 7.795 1.00 0.00 O ATOM 2459 CB SER A 155 -2.570 -19.192 4.495 1.00 0.00 C ATOM 2460 OG SER A 155 -3.788 -19.660 3.932 1.00 0.00 O ATOM 2461 H SER A 155 -1.687 -16.232 5.042 1.00 0.00 H ATOM 2462 HA SER A 155 -3.919 -17.931 5.595 1.00 0.00 H ATOM 2463 1HB SER A 155 -1.908 -18.883 3.701 1.00 0.00 H ATOM 2464 2HB SER A 155 -2.098 -19.981 5.066 1.00 0.00 H ATOM 2465 HG SER A 155 -4.411 -18.930 3.923 1.00 0.00 H ATOM 2466 N PRO A 156 -0.803 -18.270 6.621 1.00 0.00 N ATOM 2467 CA PRO A 156 0.055 -18.429 7.821 1.00 0.00 C ATOM 2468 C PRO A 156 0.169 -17.110 8.595 1.00 0.00 C ATOM 2469 O PRO A 156 0.909 -16.221 8.223 1.00 0.00 O ATOM 2470 CB PRO A 156 1.408 -18.834 7.242 1.00 0.00 C ATOM 2471 CG PRO A 156 1.410 -18.296 5.846 1.00 0.00 C ATOM 2472 CD PRO A 156 -0.024 -18.270 5.379 1.00 0.00 C ATOM 2473 HA PRO A 156 -0.322 -19.212 8.457 1.00 0.00 H ATOM 2474 1HB PRO A 156 2.210 -18.394 7.819 1.00 0.00 H ATOM 2475 2HB PRO A 156 1.502 -19.908 7.223 1.00 0.00 H ATOM 2476 1HG PRO A 156 1.823 -17.297 5.837 1.00 0.00 H ATOM 2477 2HG PRO A 156 1.989 -18.942 5.204 1.00 0.00 H ATOM 2478 1HD PRO A 156 -0.217 -17.374 4.805 1.00 0.00 H ATOM 2479 2HD PRO A 156 -0.249 -19.152 4.800 1.00 0.00 H ATOM 2480 N SER A 157 -0.553 -16.985 9.677 1.00 0.00 N ATOM 2481 CA SER A 157 -0.480 -15.733 10.490 1.00 0.00 C ATOM 2482 C SER A 157 -1.074 -14.546 9.726 1.00 0.00 C ATOM 2483 O SER A 157 -1.978 -13.887 10.195 1.00 0.00 O ATOM 2484 CB SER A 157 1.013 -15.516 10.745 1.00 0.00 C ATOM 2485 OG SER A 157 1.638 -16.774 10.966 1.00 0.00 O ATOM 2486 H SER A 157 -1.135 -17.720 9.963 1.00 0.00 H ATOM 2487 HA SER A 157 -0.993 -15.867 11.428 1.00 0.00 H ATOM 2488 1HB SER A 157 1.461 -15.043 9.888 1.00 0.00 H ATOM 2489 2HB SER A 157 1.139 -14.881 11.611 1.00 0.00 H ATOM 2490 HG SER A 157 2.329 -16.882 10.309 1.00 0.00 H ATOM 2491 N GLN A 158 -0.568 -14.260 8.559 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.102 -13.105 7.780 1.00 0.00 C ATOM 2493 C GLN A 158 -2.624 -13.210 7.625 1.00 0.00 C ATOM 2494 O GLN A 158 -3.311 -12.214 7.509 1.00 0.00 O ATOM 2495 CB GLN A 158 -0.417 -13.198 6.417 1.00 0.00 C ATOM 2496 CG GLN A 158 0.744 -12.202 6.356 1.00 0.00 C ATOM 2497 CD GLN A 158 1.601 -12.330 7.618 1.00 0.00 C ATOM 2498 OE1 GLN A 158 1.797 -11.365 8.330 1.00 0.00 O ATOM 2499 NE2 GLN A 158 2.125 -13.484 7.925 1.00 0.00 N ATOM 2500 H GLN A 158 0.168 -14.797 8.198 1.00 0.00 H ATOM 2501 HA GLN A 158 -0.837 -12.177 8.258 1.00 0.00 H ATOM 2502 1HB GLN A 158 -0.041 -14.200 6.269 1.00 0.00 H ATOM 2503 2HB GLN A 158 -1.129 -12.963 5.641 1.00 0.00 H ATOM 2504 1HG GLN A 158 1.350 -12.411 5.486 1.00 0.00 H ATOM 2505 2HG GLN A 158 0.353 -11.198 6.289 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 1.972 -14.262 7.348 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 2.673 -13.574 8.733 1.00 0.00 H ATOM 2508 N CYS A 159 -3.160 -14.403 7.614 1.00 0.00 N ATOM 2509 CA CYS A 159 -4.639 -14.552 7.457 1.00 0.00 C ATOM 2510 C CYS A 159 -5.365 -13.960 8.669 1.00 0.00 C ATOM 2511 O CYS A 159 -6.230 -13.118 8.531 1.00 0.00 O ATOM 2512 CB CYS A 159 -4.885 -16.059 7.366 1.00 0.00 C ATOM 2513 SG CYS A 159 -6.439 -16.363 6.488 1.00 0.00 S ATOM 2514 H CYS A 159 -2.593 -15.197 7.704 1.00 0.00 H ATOM 2515 HA CYS A 159 -4.970 -14.068 6.551 1.00 0.00 H ATOM 2516 1HB CYS A 159 -4.073 -16.524 6.830 1.00 0.00 H ATOM 2517 2HB CYS A 159 -4.946 -16.476 8.361 1.00 0.00 H ATOM 2518 HG CYS A 159 -6.889 -15.522 6.380 1.00 0.00 H ATOM 2519 N GLU A 160 -5.024 -14.387 9.855 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.703 -13.831 11.061 1.00 0.00 C ATOM 2521 C GLU A 160 -5.433 -12.326 11.144 1.00 0.00 C ATOM 2522 O GLU A 160 -6.323 -11.536 11.385 1.00 0.00 O ATOM 2523 CB GLU A 160 -5.103 -14.596 12.254 1.00 0.00 C ATOM 2524 CG GLU A 160 -3.945 -13.812 12.884 1.00 0.00 C ATOM 2525 CD GLU A 160 -3.425 -14.566 14.109 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -2.965 -15.684 13.940 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -3.499 -14.016 15.195 1.00 0.00 O ATOM 2528 H GLU A 160 -4.322 -15.063 9.954 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.767 -14.013 11.005 1.00 0.00 H ATOM 2530 1HB GLU A 160 -5.870 -14.754 12.997 1.00 0.00 H ATOM 2531 2HB GLU A 160 -4.737 -15.552 11.913 1.00 0.00 H ATOM 2532 1HG GLU A 160 -3.148 -13.703 12.162 1.00 0.00 H ATOM 2533 2HG GLU A 160 -4.294 -12.835 13.186 1.00 0.00 H ATOM 2534 N HIS A 161 -4.210 -11.926 10.926 1.00 0.00 N ATOM 2535 CA HIS A 161 -3.888 -10.475 10.969 1.00 0.00 C ATOM 2536 C HIS A 161 -4.850 -9.721 10.053 1.00 0.00 C ATOM 2537 O HIS A 161 -5.351 -8.664 10.387 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.454 -10.371 10.454 1.00 0.00 C ATOM 2539 CG HIS A 161 -1.519 -10.158 11.614 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -1.816 -9.293 12.655 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -0.289 -10.693 11.910 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -0.787 -9.332 13.522 1.00 0.00 C ATOM 2543 NE2 HIS A 161 0.171 -10.170 13.115 1.00 0.00 N ATOM 2544 H HIS A 161 -3.509 -12.579 10.719 1.00 0.00 H ATOM 2545 HA HIS A 161 -3.952 -10.101 11.980 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.190 -11.284 9.941 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.375 -9.538 9.770 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -2.630 -8.752 12.747 1.00 0.00 H ATOM 2549 HD2 HIS A 161 0.240 -11.413 11.302 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -0.739 -8.754 14.433 1.00 0.00 H ATOM 2551 N LEU A 162 -5.130 -10.274 8.902 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.076 -9.615 7.962 1.00 0.00 C ATOM 2553 C LEU A 162 -7.484 -9.647 8.560 1.00 0.00 C ATOM 2554 O LEU A 162 -8.215 -8.677 8.510 1.00 0.00 O ATOM 2555 CB LEU A 162 -6.007 -10.455 6.689 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.374 -9.633 5.565 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -4.810 -10.571 4.497 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.439 -8.732 4.937 1.00 0.00 C ATOM 2559 H LEU A 162 -4.727 -11.134 8.662 1.00 0.00 H ATOM 2560 HA LEU A 162 -5.769 -8.602 7.760 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.409 -11.336 6.871 1.00 0.00 H ATOM 2562 2HB LEU A 162 -7.002 -10.751 6.399 1.00 0.00 H ATOM 2563 HG LEU A 162 -4.577 -9.025 5.969 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -5.407 -11.471 4.456 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -3.790 -10.828 4.744 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -4.834 -10.079 3.536 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -5.976 -8.072 4.218 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -6.915 -8.145 5.708 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -7.178 -9.343 4.442 1.00 0.00 H ATOM 2570 N ARG A 163 -7.859 -10.755 9.142 1.00 0.00 N ATOM 2571 CA ARG A 163 -9.210 -10.856 9.762 1.00 0.00 C ATOM 2572 C ARG A 163 -9.311 -9.868 10.928 1.00 0.00 C ATOM 2573 O ARG A 163 -10.329 -9.240 11.139 1.00 0.00 O ATOM 2574 CB ARG A 163 -9.303 -12.297 10.268 1.00 0.00 C ATOM 2575 CG ARG A 163 -9.220 -13.261 9.082 1.00 0.00 C ATOM 2576 CD ARG A 163 -10.588 -13.356 8.402 1.00 0.00 C ATOM 2577 NE ARG A 163 -11.123 -14.688 8.797 1.00 0.00 N ATOM 2578 CZ ARG A 163 -10.538 -15.777 8.376 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -9.666 -15.715 7.407 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -10.822 -16.927 8.925 1.00 0.00 N ATOM 2581 H ARG A 163 -7.246 -11.519 9.179 1.00 0.00 H ATOM 2582 HA ARG A 163 -9.980 -10.666 9.034 1.00 0.00 H ATOM 2583 1HB ARG A 163 -8.488 -12.492 10.949 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.241 -12.440 10.779 1.00 0.00 H ATOM 2585 1HG ARG A 163 -8.488 -12.899 8.373 1.00 0.00 H ATOM 2586 2HG ARG A 163 -8.927 -14.239 9.433 1.00 0.00 H ATOM 2587 1HD ARG A 163 -11.238 -12.565 8.755 1.00 0.00 H ATOM 2588 2HD ARG A 163 -10.479 -13.303 7.329 1.00 0.00 H ATOM 2589 HE ARG A 163 -11.912 -14.748 9.374 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -9.447 -14.834 6.988 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -9.217 -16.547 7.084 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -11.490 -16.975 9.668 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -10.372 -17.760 8.603 1.00 0.00 H ATOM 2594 N LEU A 164 -8.255 -9.725 11.682 1.00 0.00 N ATOM 2595 CA LEU A 164 -8.268 -8.783 12.828 1.00 0.00 C ATOM 2596 C LEU A 164 -8.406 -7.345 12.324 1.00 0.00 C ATOM 2597 O LEU A 164 -8.891 -6.474 13.020 1.00 0.00 O ATOM 2598 CB LEU A 164 -6.914 -8.994 13.496 1.00 0.00 C ATOM 2599 CG LEU A 164 -7.085 -9.869 14.737 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -5.747 -9.990 15.467 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -8.116 -9.231 15.667 1.00 0.00 C ATOM 2602 H LEU A 164 -7.442 -10.237 11.493 1.00 0.00 H ATOM 2603 HA LEU A 164 -9.063 -9.027 13.515 1.00 0.00 H ATOM 2604 1HB LEU A 164 -6.244 -9.482 12.801 1.00 0.00 H ATOM 2605 2HB LEU A 164 -6.502 -8.042 13.780 1.00 0.00 H ATOM 2606 HG LEU A 164 -7.424 -10.852 14.441 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -5.146 -10.751 14.991 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -5.922 -10.262 16.497 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -5.229 -9.045 15.426 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -8.100 -8.158 15.541 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -7.880 -9.477 16.692 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -9.100 -9.607 15.425 1.00 0.00 H ATOM 2613 N PHE A 165 -7.985 -7.091 11.115 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.091 -5.714 10.559 1.00 0.00 C ATOM 2615 C PHE A 165 -9.564 -5.365 10.315 1.00 0.00 C ATOM 2616 O PHE A 165 -10.026 -4.298 10.669 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.303 -5.769 9.244 1.00 0.00 C ATOM 2618 CG PHE A 165 -7.805 -4.710 8.289 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -8.967 -4.940 7.545 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -7.108 -3.504 8.147 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -9.435 -3.963 6.658 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -7.575 -2.527 7.261 1.00 0.00 C ATOM 2623 CZ PHE A 165 -8.738 -2.756 6.516 1.00 0.00 C ATOM 2624 H PHE A 165 -7.601 -7.809 10.570 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.641 -5.000 11.229 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.256 -5.598 9.448 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.425 -6.743 8.796 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -9.502 -5.871 7.656 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -6.212 -3.328 8.722 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -10.332 -4.139 6.083 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -7.038 -1.596 7.151 1.00 0.00 H ATOM 2632 HZ PHE A 165 -9.099 -2.002 5.832 1.00 0.00 H ATOM 2633 N TYR A 166 -10.303 -6.256 9.715 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.742 -5.973 9.453 1.00 0.00 C ATOM 2635 C TYR A 166 -12.473 -5.700 10.772 1.00 0.00 C ATOM 2636 O TYR A 166 -13.364 -4.877 10.840 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.281 -7.242 8.790 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.595 -7.447 7.459 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -10.633 -8.454 7.315 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.923 -6.632 6.369 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -9.999 -8.647 6.082 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -11.288 -6.824 5.136 1.00 0.00 C ATOM 2643 CZ TYR A 166 -10.327 -7.831 4.992 1.00 0.00 C ATOM 2644 OH TYR A 166 -9.705 -8.022 3.775 1.00 0.00 O ATOM 2645 H TYR A 166 -9.912 -7.112 9.437 1.00 0.00 H ATOM 2646 HA TYR A 166 -11.846 -5.135 8.784 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.090 -8.091 9.429 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.343 -7.142 8.632 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -10.379 -9.082 8.156 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -12.664 -5.855 6.481 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -9.257 -9.424 5.971 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -11.540 -6.195 4.295 1.00 0.00 H ATOM 2653 HH TYR A 166 -10.281 -8.562 3.229 1.00 0.00 H ATOM 2654 N GLN A 167 -12.103 -6.383 11.822 1.00 0.00 N ATOM 2655 CA GLN A 167 -12.778 -6.156 13.134 1.00 0.00 C ATOM 2656 C GLN A 167 -12.536 -4.723 13.614 1.00 0.00 C ATOM 2657 O GLN A 167 -13.427 -4.062 14.108 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.129 -7.152 14.096 1.00 0.00 C ATOM 2659 CG GLN A 167 -12.148 -8.555 13.486 1.00 0.00 C ATOM 2660 CD GLN A 167 -13.077 -9.453 14.305 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -13.726 -8.995 15.226 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -13.169 -10.720 14.008 1.00 0.00 N ATOM 2663 H GLN A 167 -11.382 -7.043 11.750 1.00 0.00 H ATOM 2664 HA GLN A 167 -13.835 -6.353 13.054 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.107 -6.857 14.281 1.00 0.00 H ATOM 2666 2HB GLN A 167 -12.675 -7.161 15.028 1.00 0.00 H ATOM 2667 1HG GLN A 167 -12.503 -8.500 12.467 1.00 0.00 H ATOM 2668 2HG GLN A 167 -11.149 -8.966 13.500 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -12.647 -11.089 13.266 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -13.759 -11.304 14.530 1.00 0.00 H ATOM 2671 N ARG A 168 -11.331 -4.243 13.477 1.00 0.00 N ATOM 2672 CA ARG A 168 -11.021 -2.858 13.931 1.00 0.00 C ATOM 2673 C ARG A 168 -11.762 -1.829 13.071 1.00 0.00 C ATOM 2674 O ARG A 168 -12.465 -0.977 13.574 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.510 -2.716 13.746 1.00 0.00 C ATOM 2676 CG ARG A 168 -9.114 -1.249 13.918 1.00 0.00 C ATOM 2677 CD ARG A 168 -8.907 -0.610 12.542 1.00 0.00 C ATOM 2678 NE ARG A 168 -7.971 0.523 12.783 1.00 0.00 N ATOM 2679 CZ ARG A 168 -7.647 1.322 11.803 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -8.478 1.510 10.814 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -6.494 1.930 11.811 1.00 0.00 N ATOM 2682 H ARG A 168 -10.626 -4.796 13.081 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.277 -2.735 14.971 1.00 0.00 H ATOM 2684 1HB ARG A 168 -8.999 -3.318 14.484 1.00 0.00 H ATOM 2685 2HB ARG A 168 -9.235 -3.048 12.757 1.00 0.00 H ATOM 2686 1HG ARG A 168 -9.900 -0.728 14.445 1.00 0.00 H ATOM 2687 2HG ARG A 168 -8.196 -1.186 14.484 1.00 0.00 H ATOM 2688 1HD ARG A 168 -8.469 -1.325 11.860 1.00 0.00 H ATOM 2689 2HD ARG A 168 -9.843 -0.241 12.154 1.00 0.00 H ATOM 2690 HE ARG A 168 -7.600 0.670 13.677 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -9.361 1.043 10.808 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -8.230 2.124 10.064 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -5.857 1.785 12.569 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -6.246 2.543 11.060 1.00 0.00 H ATOM 2695 N ALA A 169 -11.602 -1.896 11.779 1.00 0.00 N ATOM 2696 CA ALA A 169 -12.288 -0.916 10.890 1.00 0.00 C ATOM 2697 C ALA A 169 -13.796 -0.899 11.162 1.00 0.00 C ATOM 2698 O ALA A 169 -14.432 0.134 11.113 1.00 0.00 O ATOM 2699 CB ALA A 169 -12.005 -1.405 9.471 1.00 0.00 C ATOM 2700 H ALA A 169 -11.024 -2.588 11.392 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.871 0.069 11.027 1.00 0.00 H ATOM 2702 1HB ALA A 169 -10.943 -1.556 9.347 1.00 0.00 H ATOM 2703 2HB ALA A 169 -12.348 -0.668 8.760 1.00 0.00 H ATOM 2704 3HB ALA A 169 -12.523 -2.338 9.301 1.00 0.00 H ATOM 2705 N PHE A 170 -14.381 -2.028 11.444 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.848 -2.045 11.703 1.00 0.00 C ATOM 2707 C PHE A 170 -16.201 -1.079 12.837 1.00 0.00 C ATOM 2708 O PHE A 170 -17.192 -0.378 12.782 1.00 0.00 O ATOM 2709 CB PHE A 170 -16.167 -3.487 12.097 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.943 -4.147 10.982 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -18.337 -4.237 11.058 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -16.267 -4.662 9.869 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -19.057 -4.845 10.021 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -16.987 -5.270 8.833 1.00 0.00 C ATOM 2715 CZ PHE A 170 -18.381 -5.362 8.909 1.00 0.00 C ATOM 2716 H PHE A 170 -13.863 -2.860 11.480 1.00 0.00 H ATOM 2717 HA PHE A 170 -16.388 -1.782 10.807 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.247 -4.026 12.265 1.00 0.00 H ATOM 2719 2HB PHE A 170 -16.760 -3.492 12.999 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -18.859 -3.840 11.915 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -15.191 -4.593 9.811 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -20.133 -4.914 10.079 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -16.464 -5.668 7.976 1.00 0.00 H ATOM 2724 HZ PHE A 170 -18.937 -5.829 8.110 1.00 0.00 H ATOM 2725 N LYS A 171 -15.410 -1.045 13.874 1.00 0.00 N ATOM 2726 CA LYS A 171 -15.716 -0.134 15.014 1.00 0.00 C ATOM 2727 C LYS A 171 -14.874 1.145 14.940 1.00 0.00 C ATOM 2728 O LYS A 171 -15.256 2.178 15.456 1.00 0.00 O ATOM 2729 CB LYS A 171 -15.350 -0.948 16.249 1.00 0.00 C ATOM 2730 CG LYS A 171 -15.864 -2.377 16.076 1.00 0.00 C ATOM 2731 CD LYS A 171 -16.154 -2.975 17.442 1.00 0.00 C ATOM 2732 CE LYS A 171 -17.656 -3.237 17.581 1.00 0.00 C ATOM 2733 NZ LYS A 171 -17.758 -4.529 18.313 1.00 0.00 N ATOM 2734 H LYS A 171 -14.623 -1.628 13.916 1.00 0.00 H ATOM 2735 HA LYS A 171 -16.765 0.104 15.035 1.00 0.00 H ATOM 2736 1HB LYS A 171 -14.276 -0.961 16.368 1.00 0.00 H ATOM 2737 2HB LYS A 171 -15.805 -0.505 17.122 1.00 0.00 H ATOM 2738 1HG LYS A 171 -16.770 -2.365 15.487 1.00 0.00 H ATOM 2739 2HG LYS A 171 -15.115 -2.971 15.576 1.00 0.00 H ATOM 2740 1HD LYS A 171 -15.610 -3.901 17.546 1.00 0.00 H ATOM 2741 2HD LYS A 171 -15.838 -2.281 18.204 1.00 0.00 H ATOM 2742 1HE LYS A 171 -18.123 -2.443 18.149 1.00 0.00 H ATOM 2743 2HE LYS A 171 -18.114 -3.325 16.609 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -17.062 -5.201 17.932 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -18.717 -4.919 18.194 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -17.570 -4.373 19.323 1.00 0.00 H ATOM 2747 N ARG A 172 -13.724 1.089 14.323 1.00 0.00 N ATOM 2748 CA ARG A 172 -12.864 2.304 14.245 1.00 0.00 C ATOM 2749 C ARG A 172 -13.257 3.198 13.063 1.00 0.00 C ATOM 2750 O ARG A 172 -13.433 4.392 13.213 1.00 0.00 O ATOM 2751 CB ARG A 172 -11.445 1.770 14.061 1.00 0.00 C ATOM 2752 CG ARG A 172 -10.465 2.742 14.712 1.00 0.00 C ATOM 2753 CD ARG A 172 -9.266 1.973 15.267 1.00 0.00 C ATOM 2754 NE ARG A 172 -9.301 2.219 16.734 1.00 0.00 N ATOM 2755 CZ ARG A 172 -8.196 2.471 17.379 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -7.112 1.795 17.107 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -8.172 3.400 18.294 1.00 0.00 N ATOM 2758 H ARG A 172 -13.419 0.249 13.926 1.00 0.00 H ATOM 2759 HA ARG A 172 -12.923 2.860 15.167 1.00 0.00 H ATOM 2760 1HB ARG A 172 -11.360 0.799 14.528 1.00 0.00 H ATOM 2761 2HB ARG A 172 -11.224 1.687 13.008 1.00 0.00 H ATOM 2762 1HG ARG A 172 -10.128 3.456 13.976 1.00 0.00 H ATOM 2763 2HG ARG A 172 -10.961 3.261 15.516 1.00 0.00 H ATOM 2764 1HD ARG A 172 -9.368 0.918 15.057 1.00 0.00 H ATOM 2765 2HD ARG A 172 -8.346 2.354 14.850 1.00 0.00 H ATOM 2766 HE ARG A 172 -10.154 2.191 17.215 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -7.130 1.084 16.405 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -6.266 1.988 17.602 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -9.002 3.918 18.503 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -7.325 3.593 18.790 1.00 0.00 H ATOM 2771 N ILE A 173 -13.384 2.646 11.886 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.748 3.492 10.709 1.00 0.00 C ATOM 2773 C ILE A 173 -15.035 4.280 11.003 1.00 0.00 C ATOM 2774 O ILE A 173 -15.340 5.253 10.342 1.00 0.00 O ATOM 2775 CB ILE A 173 -13.920 2.499 9.540 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -13.041 2.944 8.369 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -15.382 2.429 9.077 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -11.968 1.884 8.110 1.00 0.00 C ATOM 2779 H ILE A 173 -13.228 1.685 11.773 1.00 0.00 H ATOM 2780 HA ILE A 173 -12.944 4.175 10.486 1.00 0.00 H ATOM 2781 HB ILE A 173 -13.604 1.520 9.861 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -13.651 3.063 7.485 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -12.566 3.883 8.609 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -15.540 1.520 8.516 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -15.601 3.281 8.450 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -16.033 2.440 9.938 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -11.593 1.515 9.053 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -11.158 2.322 7.546 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -12.398 1.068 7.548 1.00 0.00 H ATOM 2790 N GLY A 174 -15.785 3.873 11.991 1.00 0.00 N ATOM 2791 CA GLY A 174 -17.041 4.607 12.323 1.00 0.00 C ATOM 2792 C GLY A 174 -18.253 3.805 11.848 1.00 0.00 C ATOM 2793 O GLY A 174 -18.432 3.570 10.670 1.00 0.00 O ATOM 2794 H GLY A 174 -15.522 3.089 12.516 1.00 0.00 H ATOM 2795 1HA GLY A 174 -17.099 4.751 13.393 1.00 0.00 H ATOM 2796 2HA GLY A 174 -17.035 5.568 11.831 1.00 0.00 H ATOM 2797 N GLU A 175 -19.091 3.389 12.758 1.00 0.00 N ATOM 2798 CA GLU A 175 -20.297 2.605 12.361 1.00 0.00 C ATOM 2799 C GLU A 175 -21.286 3.505 11.611 1.00 0.00 C ATOM 2800 O GLU A 175 -22.031 3.055 10.765 1.00 0.00 O ATOM 2801 CB GLU A 175 -20.904 2.114 13.677 1.00 0.00 C ATOM 2802 CG GLU A 175 -19.792 1.592 14.590 1.00 0.00 C ATOM 2803 CD GLU A 175 -20.095 0.147 14.987 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -19.335 -0.726 14.599 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -21.079 -0.063 15.676 1.00 0.00 O ATOM 2806 H GLU A 175 -18.929 3.592 13.703 1.00 0.00 H ATOM 2807 HA GLU A 175 -20.015 1.762 11.748 1.00 0.00 H ATOM 2808 1HB GLU A 175 -21.415 2.932 14.162 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.606 1.318 13.476 1.00 0.00 H ATOM 2810 1HG GLU A 175 -18.848 1.632 14.068 1.00 0.00 H ATOM 2811 2HG GLU A 175 -19.739 2.204 15.479 1.00 0.00 H ATOM 2812 N SER A 176 -21.293 4.774 11.917 1.00 0.00 N ATOM 2813 CA SER A 176 -22.230 5.704 11.220 1.00 0.00 C ATOM 2814 C SER A 176 -21.849 5.830 9.742 1.00 0.00 C ATOM 2815 O SER A 176 -22.691 5.996 8.884 1.00 0.00 O ATOM 2816 CB SER A 176 -22.058 7.044 11.932 1.00 0.00 C ATOM 2817 OG SER A 176 -23.020 7.966 11.439 1.00 0.00 O ATOM 2818 H SER A 176 -20.683 5.118 12.601 1.00 0.00 H ATOM 2819 HA SER A 176 -23.248 5.360 11.319 1.00 0.00 H ATOM 2820 1HB SER A 176 -22.203 6.912 12.992 1.00 0.00 H ATOM 2821 2HB SER A 176 -21.059 7.419 11.753 1.00 0.00 H ATOM 2822 HG SER A 176 -22.987 7.945 10.479 1.00 0.00 H ATOM 2823 N ALA A 177 -20.581 5.749 9.440 1.00 0.00 N ATOM 2824 CA ALA A 177 -20.141 5.862 8.019 1.00 0.00 C ATOM 2825 C ALA A 177 -20.573 4.619 7.234 1.00 0.00 C ATOM 2826 O ALA A 177 -21.119 4.712 6.149 1.00 0.00 O ATOM 2827 CB ALA A 177 -18.616 5.952 8.089 1.00 0.00 C ATOM 2828 H ALA A 177 -19.917 5.614 10.149 1.00 0.00 H ATOM 2829 HA ALA A 177 -20.545 6.754 7.568 1.00 0.00 H ATOM 2830 1HB ALA A 177 -18.199 5.758 7.112 1.00 0.00 H ATOM 2831 2HB ALA A 177 -18.245 5.219 8.790 1.00 0.00 H ATOM 2832 3HB ALA A 177 -18.329 6.940 8.414 1.00 0.00 H ATOM 2833 N ILE A 178 -20.336 3.456 7.776 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.739 2.212 7.063 1.00 0.00 C ATOM 2835 C ILE A 178 -22.224 2.283 6.706 1.00 0.00 C ATOM 2836 O ILE A 178 -22.695 1.601 5.817 1.00 0.00 O ATOM 2837 CB ILE A 178 -20.466 1.081 8.053 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -18.957 0.952 8.262 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -21.013 -0.232 7.493 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -18.663 0.730 9.746 1.00 0.00 C ATOM 2841 H ILE A 178 -19.899 3.401 8.652 1.00 0.00 H ATOM 2842 HA ILE A 178 -20.143 2.077 6.174 1.00 0.00 H ATOM 2843 HB ILE A 178 -20.946 1.302 8.994 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -18.585 0.114 7.691 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -18.469 1.858 7.933 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -20.537 -1.062 7.995 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -20.808 -0.286 6.433 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -22.080 -0.277 7.655 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -18.095 1.563 10.129 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -18.093 -0.180 9.867 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -19.593 0.647 10.289 1.00 0.00 H ATOM 2852 N SER A 179 -22.963 3.119 7.385 1.00 0.00 N ATOM 2853 CA SER A 179 -24.414 3.250 7.076 1.00 0.00 C ATOM 2854 C SER A 179 -24.588 4.096 5.813 1.00 0.00 C ATOM 2855 O SER A 179 -25.533 3.934 5.069 1.00 0.00 O ATOM 2856 CB SER A 179 -25.022 3.954 8.289 1.00 0.00 C ATOM 2857 OG SER A 179 -25.795 5.065 7.854 1.00 0.00 O ATOM 2858 H SER A 179 -22.560 3.667 8.091 1.00 0.00 H ATOM 2859 HA SER A 179 -24.863 2.278 6.946 1.00 0.00 H ATOM 2860 1HB SER A 179 -25.659 3.268 8.824 1.00 0.00 H ATOM 2861 2HB SER A 179 -24.229 4.288 8.945 1.00 0.00 H ATOM 2862 HG SER A 179 -26.302 5.387 8.602 1.00 0.00 H ATOM 2863 N ARG A 180 -23.675 4.996 5.566 1.00 0.00 N ATOM 2864 CA ARG A 180 -23.765 5.847 4.365 1.00 0.00 C ATOM 2865 C ARG A 180 -23.537 5.010 3.104 1.00 0.00 C ATOM 2866 O ARG A 180 -24.110 5.267 2.063 1.00 0.00 O ATOM 2867 CB ARG A 180 -22.633 6.841 4.567 1.00 0.00 C ATOM 2868 CG ARG A 180 -22.699 7.441 5.973 1.00 0.00 C ATOM 2869 CD ARG A 180 -24.156 7.708 6.371 1.00 0.00 C ATOM 2870 NE ARG A 180 -24.079 8.761 7.418 1.00 0.00 N ATOM 2871 CZ ARG A 180 -24.085 10.021 7.077 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -24.883 10.438 6.132 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -23.294 10.864 7.682 1.00 0.00 N ATOM 2874 H ARG A 180 -22.919 5.116 6.175 1.00 0.00 H ATOM 2875 HA ARG A 180 -24.712 6.362 4.324 1.00 0.00 H ATOM 2876 1HB ARG A 180 -21.693 6.330 4.452 1.00 0.00 H ATOM 2877 2HB ARG A 180 -22.710 7.619 3.844 1.00 0.00 H ATOM 2878 1HG ARG A 180 -22.251 6.754 6.675 1.00 0.00 H ATOM 2879 2HG ARG A 180 -22.152 8.365 5.989 1.00 0.00 H ATOM 2880 1HD ARG A 180 -24.718 8.060 5.517 1.00 0.00 H ATOM 2881 2HD ARG A 180 -24.604 6.815 6.777 1.00 0.00 H ATOM 2882 HE ARG A 180 -24.024 8.510 8.363 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -25.490 9.792 5.670 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -24.886 11.403 5.870 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -22.683 10.545 8.407 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -23.297 11.830 7.420 1.00 0.00 H ATOM 2887 N TYR A 181 -22.718 3.997 3.194 1.00 0.00 N ATOM 2888 CA TYR A 181 -22.467 3.128 2.007 1.00 0.00 C ATOM 2889 C TYR A 181 -22.381 1.683 2.480 1.00 0.00 C ATOM 2890 O TYR A 181 -21.493 0.942 2.105 1.00 0.00 O ATOM 2891 CB TYR A 181 -21.121 3.572 1.419 1.00 0.00 C ATOM 2892 CG TYR A 181 -20.965 5.070 1.519 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -21.339 5.890 0.447 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -20.433 5.638 2.679 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -21.180 7.279 0.539 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -20.277 7.025 2.775 1.00 0.00 C ATOM 2897 CZ TYR A 181 -20.650 7.847 1.704 1.00 0.00 C ATOM 2898 OH TYR A 181 -20.493 9.215 1.796 1.00 0.00 O ATOM 2899 H TYR A 181 -22.277 3.792 4.051 1.00 0.00 H ATOM 2900 HA TYR A 181 -23.253 3.245 1.277 1.00 0.00 H ATOM 2901 1HB TYR A 181 -20.320 3.094 1.961 1.00 0.00 H ATOM 2902 2HB TYR A 181 -21.072 3.276 0.381 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -21.750 5.452 -0.450 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -20.145 5.004 3.507 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -21.469 7.911 -0.287 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -19.871 7.462 3.677 1.00 0.00 H ATOM 2907 HH TYR A 181 -20.576 9.460 2.720 1.00 0.00 H ATOM 2908 N PHE A 182 -23.284 1.287 3.329 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.254 -0.084 3.859 1.00 0.00 C ATOM 2910 C PHE A 182 -23.114 -1.109 2.728 1.00 0.00 C ATOM 2911 O PHE A 182 -22.286 -1.995 2.776 1.00 0.00 O ATOM 2912 CB PHE A 182 -24.592 -0.243 4.582 1.00 0.00 C ATOM 2913 CG PHE A 182 -25.750 0.038 3.650 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -26.220 1.347 3.477 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -26.361 -1.019 2.961 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -27.295 1.598 2.615 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -27.436 -0.766 2.100 1.00 0.00 C ATOM 2918 CZ PHE A 182 -27.902 0.542 1.927 1.00 0.00 C ATOM 2919 H PHE A 182 -23.975 1.900 3.637 1.00 0.00 H ATOM 2920 HA PHE A 182 -22.445 -0.178 4.562 1.00 0.00 H ATOM 2921 1HB PHE A 182 -24.670 -1.243 4.932 1.00 0.00 H ATOM 2922 2HB PHE A 182 -24.631 0.437 5.420 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -25.754 2.161 4.006 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -26.000 -2.027 3.092 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -27.655 2.607 2.480 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -27.903 -1.582 1.569 1.00 0.00 H ATOM 2927 HZ PHE A 182 -28.731 0.735 1.262 1.00 0.00 H ATOM 2928 N GLU A 183 -23.926 -0.993 1.717 1.00 0.00 N ATOM 2929 CA GLU A 183 -23.853 -1.963 0.580 1.00 0.00 C ATOM 2930 C GLU A 183 -22.520 -1.825 -0.161 1.00 0.00 C ATOM 2931 O GLU A 183 -21.941 -2.797 -0.601 1.00 0.00 O ATOM 2932 CB GLU A 183 -25.022 -1.622 -0.358 1.00 0.00 C ATOM 2933 CG GLU A 183 -25.238 -0.109 -0.420 1.00 0.00 C ATOM 2934 CD GLU A 183 -25.566 0.306 -1.855 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -26.723 0.590 -2.119 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -24.655 0.333 -2.666 1.00 0.00 O ATOM 2937 H GLU A 183 -24.582 -0.275 1.713 1.00 0.00 H ATOM 2938 HA GLU A 183 -23.968 -2.968 0.946 1.00 0.00 H ATOM 2939 1HB GLU A 183 -24.798 -1.988 -1.348 1.00 0.00 H ATOM 2940 2HB GLU A 183 -25.920 -2.097 0.004 1.00 0.00 H ATOM 2941 1HG GLU A 183 -26.057 0.161 0.233 1.00 0.00 H ATOM 2942 2HG GLU A 183 -24.342 0.395 -0.096 1.00 0.00 H ATOM 2943 N GLU A 184 -22.032 -0.628 -0.302 1.00 0.00 N ATOM 2944 CA GLU A 184 -20.736 -0.431 -1.013 1.00 0.00 C ATOM 2945 C GLU A 184 -19.580 -0.964 -0.161 1.00 0.00 C ATOM 2946 O GLU A 184 -18.591 -1.454 -0.671 1.00 0.00 O ATOM 2947 CB GLU A 184 -20.610 1.083 -1.194 1.00 0.00 C ATOM 2948 CG GLU A 184 -21.879 1.636 -1.850 1.00 0.00 C ATOM 2949 CD GLU A 184 -21.699 3.129 -2.133 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -22.602 3.719 -2.702 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -20.659 3.657 -1.776 1.00 0.00 O ATOM 2952 H GLU A 184 -22.513 0.142 0.061 1.00 0.00 H ATOM 2953 HA GLU A 184 -20.754 -0.918 -1.976 1.00 0.00 H ATOM 2954 1HB GLU A 184 -20.472 1.549 -0.229 1.00 0.00 H ATOM 2955 2HB GLU A 184 -19.760 1.300 -1.823 1.00 0.00 H ATOM 2956 1HG GLU A 184 -22.061 1.112 -2.778 1.00 0.00 H ATOM 2957 2HG GLU A 184 -22.719 1.497 -1.187 1.00 0.00 H ATOM 2958 N TYR A 185 -19.694 -0.861 1.135 1.00 0.00 N ATOM 2959 CA TYR A 185 -18.602 -1.347 2.029 1.00 0.00 C ATOM 2960 C TYR A 185 -18.723 -2.854 2.279 1.00 0.00 C ATOM 2961 O TYR A 185 -17.738 -3.566 2.323 1.00 0.00 O ATOM 2962 CB TYR A 185 -18.800 -0.580 3.336 1.00 0.00 C ATOM 2963 CG TYR A 185 -17.474 -0.037 3.810 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -16.524 -0.901 4.371 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.191 1.329 3.689 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -15.294 -0.398 4.810 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -15.960 1.831 4.129 1.00 0.00 C ATOM 2968 CZ TYR A 185 -15.011 0.967 4.689 1.00 0.00 C ATOM 2969 OH TYR A 185 -13.799 1.461 5.123 1.00 0.00 O ATOM 2970 H TYR A 185 -20.497 -0.454 1.522 1.00 0.00 H ATOM 2971 HA TYR A 185 -17.638 -1.111 1.608 1.00 0.00 H ATOM 2972 1HB TYR A 185 -19.486 0.239 3.174 1.00 0.00 H ATOM 2973 2HB TYR A 185 -19.204 -1.244 4.085 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -16.742 -1.955 4.465 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -17.924 1.994 3.258 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -14.563 -1.065 5.243 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -15.742 2.884 4.035 1.00 0.00 H ATOM 2978 HH TYR A 185 -13.774 1.390 6.080 1.00 0.00 H ATOM 2979 N ARG A 186 -19.918 -3.346 2.462 1.00 0.00 N ATOM 2980 CA ARG A 186 -20.103 -4.790 2.730 1.00 0.00 C ATOM 2981 C ARG A 186 -19.631 -5.641 1.553 1.00 0.00 C ATOM 2982 O ARG A 186 -19.546 -6.848 1.647 1.00 0.00 O ATOM 2983 CB ARG A 186 -21.606 -4.927 2.929 1.00 0.00 C ATOM 2984 CG ARG A 186 -22.317 -4.720 1.592 1.00 0.00 C ATOM 2985 CD ARG A 186 -23.777 -5.162 1.714 1.00 0.00 C ATOM 2986 NE ARG A 186 -23.713 -6.610 2.056 1.00 0.00 N ATOM 2987 CZ ARG A 186 -24.076 -7.503 1.178 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -23.297 -7.780 0.168 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -25.220 -8.119 1.310 1.00 0.00 N ATOM 2990 H ARG A 186 -20.701 -2.763 2.440 1.00 0.00 H ATOM 2991 HA ARG A 186 -19.587 -5.072 3.625 1.00 0.00 H ATOM 2992 1HB ARG A 186 -21.825 -5.904 3.305 1.00 0.00 H ATOM 2993 2HB ARG A 186 -21.947 -4.185 3.634 1.00 0.00 H ATOM 2994 1HG ARG A 186 -22.279 -3.675 1.323 1.00 0.00 H ATOM 2995 2HG ARG A 186 -21.829 -5.307 0.829 1.00 0.00 H ATOM 2996 1HD ARG A 186 -24.271 -4.608 2.501 1.00 0.00 H ATOM 2997 2HD ARG A 186 -24.291 -5.025 0.776 1.00 0.00 H ATOM 2998 HE ARG A 186 -23.399 -6.891 2.941 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -22.422 -7.307 0.068 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -23.574 -8.466 -0.504 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -25.816 -7.904 2.084 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -25.499 -8.804 0.637 1.00 0.00 H ATOM 3003 N ARG A 187 -19.327 -5.024 0.453 1.00 0.00 N ATOM 3004 CA ARG A 187 -18.862 -5.796 -0.736 1.00 0.00 C ATOM 3005 C ARG A 187 -19.710 -7.063 -0.908 1.00 0.00 C ATOM 3006 O ARG A 187 -20.749 -7.044 -1.538 1.00 0.00 O ATOM 3007 CB ARG A 187 -17.407 -6.153 -0.432 1.00 0.00 C ATOM 3008 CG ARG A 187 -16.941 -7.260 -1.381 1.00 0.00 C ATOM 3009 CD ARG A 187 -15.736 -6.772 -2.183 1.00 0.00 C ATOM 3010 NE ARG A 187 -16.316 -6.116 -3.387 1.00 0.00 N ATOM 3011 CZ ARG A 187 -16.640 -4.853 -3.348 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -15.743 -3.959 -3.036 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -17.862 -4.482 -3.621 1.00 0.00 N ATOM 3014 H ARG A 187 -19.405 -4.052 0.411 1.00 0.00 H ATOM 3015 HA ARG A 187 -18.913 -5.185 -1.624 1.00 0.00 H ATOM 3016 1HB ARG A 187 -16.786 -5.278 -0.566 1.00 0.00 H ATOM 3017 2HB ARG A 187 -17.326 -6.497 0.588 1.00 0.00 H ATOM 3018 1HG ARG A 187 -16.663 -8.133 -0.806 1.00 0.00 H ATOM 3019 2HG ARG A 187 -17.741 -7.515 -2.058 1.00 0.00 H ATOM 3020 1HD ARG A 187 -15.164 -6.061 -1.602 1.00 0.00 H ATOM 3021 2HD ARG A 187 -15.115 -7.604 -2.478 1.00 0.00 H ATOM 3022 HE ARG A 187 -16.454 -6.633 -4.208 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -14.806 -4.242 -2.828 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -15.991 -2.991 -3.004 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -18.549 -5.167 -3.861 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -18.110 -3.514 -3.588 1.00 0.00 H ATOM 3027 N PHE A 188 -19.277 -8.161 -0.348 1.00 0.00 N ATOM 3028 CA PHE A 188 -20.059 -9.425 -0.475 1.00 0.00 C ATOM 3029 C PHE A 188 -20.261 -10.056 0.905 1.00 0.00 C ATOM 3030 O PHE A 188 -20.424 -11.254 1.035 1.00 0.00 O ATOM 3031 CB PHE A 188 -19.203 -10.329 -1.361 1.00 0.00 C ATOM 3032 CG PHE A 188 -20.008 -10.758 -2.564 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -20.103 -12.115 -2.894 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -20.660 -9.799 -3.347 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -20.852 -12.513 -4.008 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -21.408 -10.196 -4.462 1.00 0.00 C ATOM 3037 CZ PHE A 188 -21.505 -11.553 -4.792 1.00 0.00 C ATOM 3038 H PHE A 188 -18.440 -8.156 0.160 1.00 0.00 H ATOM 3039 HA PHE A 188 -21.009 -9.234 -0.949 1.00 0.00 H ATOM 3040 1HB PHE A 188 -18.327 -9.788 -1.686 1.00 0.00 H ATOM 3041 2HB PHE A 188 -18.902 -11.201 -0.800 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -19.600 -12.855 -2.291 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -20.586 -8.752 -3.092 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -20.926 -13.559 -4.264 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -21.912 -9.456 -5.067 1.00 0.00 H ATOM 3046 HZ PHE A 188 -22.082 -11.860 -5.651 1.00 0.00 H ATOM 3047 N PHE A 189 -20.249 -9.258 1.939 1.00 0.00 N ATOM 3048 CA PHE A 189 -20.438 -9.805 3.314 1.00 0.00 C ATOM 3049 C PHE A 189 -21.804 -9.384 3.863 1.00 0.00 C ATOM 3050 O PHE A 189 -22.366 -8.396 3.434 1.00 0.00 O ATOM 3051 CB PHE A 189 -19.313 -9.182 4.143 1.00 0.00 C ATOM 3052 CG PHE A 189 -18.466 -10.275 4.750 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -18.496 -10.497 6.133 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -17.646 -11.062 3.932 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -17.708 -11.508 6.697 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -16.859 -12.073 4.497 1.00 0.00 C ATOM 3057 CZ PHE A 189 -16.890 -12.296 5.879 1.00 0.00 C ATOM 3058 H PHE A 189 -20.115 -8.295 1.811 1.00 0.00 H ATOM 3059 HA PHE A 189 -20.345 -10.879 3.310 1.00 0.00 H ATOM 3060 1HB PHE A 189 -18.699 -8.563 3.506 1.00 0.00 H ATOM 3061 2HB PHE A 189 -19.738 -8.578 4.930 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -19.129 -9.889 6.763 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -17.623 -10.892 2.866 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -17.733 -11.680 7.762 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -16.227 -12.682 3.866 1.00 0.00 H ATOM 3066 HZ PHE A 189 -16.281 -13.074 6.315 1.00 0.00 H ATOM 3067 N PRO A 190 -22.290 -10.149 4.804 1.00 0.00 N ATOM 3068 CA PRO A 190 -23.601 -9.850 5.425 1.00 0.00 C ATOM 3069 C PRO A 190 -23.469 -8.739 6.478 1.00 0.00 C ATOM 3070 O PRO A 190 -24.076 -8.800 7.530 1.00 0.00 O ATOM 3071 CB PRO A 190 -23.988 -11.169 6.085 1.00 0.00 C ATOM 3072 CG PRO A 190 -22.696 -11.886 6.339 1.00 0.00 C ATOM 3073 CD PRO A 190 -21.672 -11.354 5.363 1.00 0.00 C ATOM 3074 HA PRO A 190 -24.329 -9.584 4.676 1.00 0.00 H ATOM 3075 1HB PRO A 190 -24.505 -10.982 7.017 1.00 0.00 H ATOM 3076 2HB PRO A 190 -24.608 -11.753 5.422 1.00 0.00 H ATOM 3077 1HG PRO A 190 -22.370 -11.702 7.353 1.00 0.00 H ATOM 3078 2HG PRO A 190 -22.828 -12.945 6.183 1.00 0.00 H ATOM 3079 1HD PRO A 190 -20.754 -11.107 5.879 1.00 0.00 H ATOM 3080 2HD PRO A 190 -21.485 -12.073 4.582 1.00 0.00 H ATOM 3081 N ILE A 191 -22.688 -7.724 6.201 1.00 0.00 N ATOM 3082 CA ILE A 191 -22.521 -6.610 7.180 1.00 0.00 C ATOM 3083 C ILE A 191 -22.467 -7.152 8.612 1.00 0.00 C ATOM 3084 O ILE A 191 -22.067 -6.467 9.531 1.00 0.00 O ATOM 3085 CB ILE A 191 -23.750 -5.725 6.985 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -23.981 -5.500 5.488 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -23.520 -4.380 7.670 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -25.100 -4.475 5.292 1.00 0.00 C ATOM 3089 H ILE A 191 -22.215 -7.689 5.348 1.00 0.00 H ATOM 3090 HA ILE A 191 -21.627 -6.049 6.958 1.00 0.00 H ATOM 3091 HB ILE A 191 -24.615 -6.207 7.416 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -23.072 -5.132 5.036 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -24.265 -6.432 5.023 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -23.158 -3.665 6.946 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -22.790 -4.497 8.457 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -24.450 -4.026 8.091 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -25.922 -4.936 4.766 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -24.727 -3.641 4.718 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -25.440 -4.125 6.256 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 17.798 -5.012 -5.576 1.00 0.00 O ATOM 3102 C5* G B 1 17.417 -3.647 -5.386 1.00 0.00 C ATOM 3103 C4* G B 1 16.765 -3.453 -4.035 1.00 0.00 C ATOM 3104 O4* G B 1 17.298 -4.431 -3.113 1.00 0.00 O ATOM 3105 C3* G B 1 17.018 -2.098 -3.381 1.00 0.00 C ATOM 3106 O3* G B 1 15.956 -1.187 -3.679 1.00 0.00 O ATOM 3107 C2* G B 1 17.036 -2.429 -1.902 1.00 0.00 C ATOM 3108 C1* G B 1 17.671 -3.805 -1.889 1.00 0.00 C ATOM 3109 N9 G B 1 19.124 -3.792 -1.837 1.00 0.00 N ATOM 3110 C8 G B 1 19.949 -3.816 -2.921 1.00 0.00 C ATOM 3111 N7 G B 1 21.216 -3.799 -2.608 1.00 0.00 N ATOM 3112 C5 G B 1 21.221 -3.762 -1.220 1.00 0.00 C ATOM 3113 C6 G B 1 22.304 -3.732 -0.303 1.00 0.00 C ATOM 3114 O6 G B 1 23.518 -3.731 -0.543 1.00 0.00 O ATOM 3115 N1 G B 1 21.857 -3.699 1.014 1.00 0.00 N ATOM 3116 C2 G B 1 20.539 -3.696 1.401 1.00 0.00 C ATOM 3117 N2 G B 1 20.308 -3.663 2.723 1.00 0.00 N ATOM 3118 N3 G B 1 19.521 -3.726 0.557 1.00 0.00 N ATOM 3119 C4 G B 1 19.933 -3.758 -0.728 1.00 0.00 C ATOM 3120 1H5* G B 1 16.714 -3.352 -6.165 1.00 0.00 H ATOM 3121 2H5* G B 1 18.300 -3.011 -5.446 1.00 0.00 H ATOM 3122 H4* G B 1 15.686 -3.538 -4.176 1.00 0.00 H ATOM 3123 H3* G B 1 17.963 -1.671 -3.714 1.00 0.00 H ATOM 3124 H1* G B 1 17.290 -4.408 -1.065 1.00 0.00 H ATOM 3125 H8 G B 1 19.575 -3.843 -3.932 1.00 0.00 H ATOM 3126 H1 G B 1 22.557 -3.673 1.743 1.00 0.00 H ATOM 3127 1H2 G B 1 19.359 -3.659 3.069 1.00 0.00 H ATOM 3128 2H2 G B 1 21.081 -3.641 3.372 1.00 0.00 H ATOM 3129 H5T G B 1 17.879 -5.411 -4.707 1.00 0.00 H ATOM 3130 1H2* G B 1 17.618 -1.702 -1.344 1.00 0.00 H ATOM 3131 2H2* G B 1 16.030 -2.433 -1.484 1.00 0.00 H ATOM 3132 P T B 2 15.942 0.269 -2.998 1.00 0.00 P ATOM 3133 O1P T B 2 17.308 0.529 -2.478 1.00 0.00 O ATOM 3134 O2P T B 2 14.779 0.344 -2.078 1.00 0.00 O ATOM 3135 O5* T B 2 15.680 1.256 -4.219 1.00 0.00 O ATOM 3136 C5* T B 2 15.097 0.777 -5.429 1.00 0.00 C ATOM 3137 C4* T B 2 15.180 1.833 -6.506 1.00 0.00 C ATOM 3138 O4* T B 2 16.360 1.581 -7.303 1.00 0.00 O ATOM 3139 C3* T B 2 13.995 1.838 -7.476 1.00 0.00 C ATOM 3140 O3* T B 2 13.245 3.052 -7.347 1.00 0.00 O ATOM 3141 C2* T B 2 14.638 1.764 -8.851 1.00 0.00 C ATOM 3142 C1* T B 2 15.961 1.095 -8.563 1.00 0.00 C ATOM 3143 N1 T B 2 15.908 -0.371 -8.485 1.00 0.00 N ATOM 3144 C2 T B 2 17.084 -1.080 -8.424 1.00 0.00 C ATOM 3145 O2 T B 2 18.184 -0.552 -8.444 1.00 0.00 O ATOM 3146 N3 T B 2 16.927 -2.439 -8.339 1.00 0.00 N ATOM 3147 C4 T B 2 15.736 -3.139 -8.307 1.00 0.00 C ATOM 3148 O4 T B 2 15.747 -4.364 -8.226 1.00 0.00 O ATOM 3149 C5 T B 2 14.543 -2.325 -8.377 1.00 0.00 C ATOM 3150 C5M T B 2 13.207 -2.991 -8.300 1.00 0.00 C ATOM 3151 C6 T B 2 14.687 -0.997 -8.469 1.00 0.00 C ATOM 3152 1H5* T B 2 14.050 0.524 -5.258 1.00 0.00 H ATOM 3153 2H5* T B 2 15.628 -0.114 -5.764 1.00 0.00 H ATOM 3154 H4* T B 2 15.190 2.805 -6.016 1.00 0.00 H ATOM 3155 H3* T B 2 13.335 0.992 -7.291 1.00 0.00 H ATOM 3156 1H2* T B 2 14.028 1.190 -9.547 1.00 0.00 H ATOM 3157 2H2* T B 2 14.781 2.757 -9.278 1.00 0.00 H ATOM 3158 H1* T B 2 16.710 1.379 -9.292 1.00 0.00 H ATOM 3159 H3 T B 2 17.773 -2.988 -8.294 1.00 0.00 H ATOM 3160 1H5M T B 2 12.668 -2.621 -7.428 1.00 0.00 H ATOM 3161 2H5M T B 2 13.341 -4.070 -8.213 1.00 0.00 H ATOM 3162 3H5M T B 2 12.637 -2.767 -9.201 1.00 0.00 H ATOM 3163 H6 T B 2 13.795 -0.378 -8.541 1.00 0.00 H ATOM 3164 P G B 3 12.965 3.667 -5.888 1.00 0.00 P ATOM 3165 O1P G B 3 13.479 2.720 -4.866 1.00 0.00 O ATOM 3166 O2P G B 3 11.539 4.081 -5.850 1.00 0.00 O ATOM 3167 O5* G B 3 13.861 4.984 -5.852 1.00 0.00 O ATOM 3168 C5* G B 3 14.718 5.317 -6.945 1.00 0.00 C ATOM 3169 C4* G B 3 13.979 6.177 -7.943 1.00 0.00 C ATOM 3170 O4* G B 3 14.476 5.885 -9.271 1.00 0.00 O ATOM 3171 C3* G B 3 12.473 5.937 -8.012 1.00 0.00 C ATOM 3172 O3* G B 3 11.770 6.829 -7.136 1.00 0.00 O ATOM 3173 C2* G B 3 12.149 6.234 -9.462 1.00 0.00 C ATOM 3174 C1* G B 3 13.393 5.740 -10.181 1.00 0.00 C ATOM 3175 N9 G B 3 13.333 4.340 -10.587 1.00 0.00 N ATOM 3176 C8 G B 3 12.640 3.332 -9.963 1.00 0.00 C ATOM 3177 N7 G B 3 12.766 2.176 -10.557 1.00 0.00 N ATOM 3178 C5 G B 3 13.596 2.437 -11.640 1.00 0.00 C ATOM 3179 C6 G B 3 14.089 1.569 -12.648 1.00 0.00 C ATOM 3180 O6 G B 3 13.887 0.357 -12.790 1.00 0.00 O ATOM 3181 N1 G B 3 14.897 2.247 -13.556 1.00 0.00 N ATOM 3182 C2 G B 3 15.193 3.587 -13.500 1.00 0.00 C ATOM 3183 N2 G B 3 15.988 4.058 -14.472 1.00 0.00 N ATOM 3184 N3 G B 3 14.743 4.406 -12.564 1.00 0.00 N ATOM 3185 C4 G B 3 13.955 3.768 -11.673 1.00 0.00 C ATOM 3186 1H5* G B 3 15.052 4.404 -7.440 1.00 0.00 H ATOM 3187 2H5* G B 3 15.586 5.861 -6.577 1.00 0.00 H ATOM 3188 H4* G B 3 14.123 7.219 -7.651 1.00 0.00 H ATOM 3189 H3* G B 3 12.230 4.909 -7.746 1.00 0.00 H ATOM 3190 H1* G B 3 13.606 6.348 -11.059 1.00 0.00 H ATOM 3191 H8 G B 3 12.050 3.482 -9.071 1.00 0.00 H ATOM 3192 H1 G B 3 15.296 1.710 -14.312 1.00 0.00 H ATOM 3193 1H2 G B 3 16.241 5.035 -14.487 1.00 0.00 H ATOM 3194 2H2 G B 3 16.333 3.435 -15.189 1.00 0.00 H ATOM 3195 1H2* G B 3 11.251 5.707 -9.783 1.00 0.00 H ATOM 3196 2H2* G B 3 11.979 7.296 -9.622 1.00 0.00 H ATOM 3197 P T B 4 12.202 8.376 -7.050 1.00 0.00 P ATOM 3198 O1P T B 4 12.665 8.797 -8.396 1.00 0.00 O ATOM 3199 O2P T B 4 13.105 8.536 -5.882 1.00 0.00 O ATOM 3200 O5* T B 4 10.840 9.139 -6.733 1.00 0.00 O ATOM 3201 C5* T B 4 9.923 9.471 -7.777 1.00 0.00 C ATOM 3202 C4* T B 4 8.669 8.638 -7.651 1.00 0.00 C ATOM 3203 O4* T B 4 7.894 8.769 -8.867 1.00 0.00 O ATOM 3204 C3* T B 4 8.912 7.142 -7.480 1.00 0.00 C ATOM 3205 O3* T B 4 8.957 6.791 -6.089 1.00 0.00 O ATOM 3206 C2* T B 4 7.725 6.513 -8.182 1.00 0.00 C ATOM 3207 C1* T B 4 7.479 7.488 -9.327 1.00 0.00 C ATOM 3208 N1 T B 4 8.226 7.188 -10.566 1.00 0.00 N ATOM 3209 C2 T B 4 8.008 7.978 -11.671 1.00 0.00 C ATOM 3210 O2 T B 4 7.246 8.927 -11.669 1.00 0.00 O ATOM 3211 N3 T B 4 8.721 7.616 -12.784 1.00 0.00 N ATOM 3212 C4 T B 4 9.610 6.569 -12.899 1.00 0.00 C ATOM 3213 O4 T B 4 10.171 6.357 -13.970 1.00 0.00 O ATOM 3214 C5 T B 4 9.798 5.788 -11.700 1.00 0.00 C ATOM 3215 C5M T B 4 10.725 4.615 -11.742 1.00 0.00 C ATOM 3216 C6 T B 4 9.111 6.132 -10.601 1.00 0.00 C ATOM 3217 1H5* T B 4 10.385 9.276 -8.745 1.00 0.00 H ATOM 3218 2H5* T B 4 9.660 10.526 -7.712 1.00 0.00 H ATOM 3219 H4* T B 4 8.137 8.975 -6.762 1.00 0.00 H ATOM 3220 H3* T B 4 9.843 6.853 -7.949 1.00 0.00 H ATOM 3221 1H2* T B 4 7.964 5.513 -8.538 1.00 0.00 H ATOM 3222 2H2* T B 4 6.879 6.414 -7.513 1.00 0.00 H ATOM 3223 H1* T B 4 6.417 7.546 -9.565 1.00 0.00 H ATOM 3224 H3 T B 4 8.580 8.175 -13.613 1.00 0.00 H ATOM 3225 1H5M T B 4 10.622 4.039 -10.822 1.00 0.00 H ATOM 3226 2H5M T B 4 11.752 4.966 -11.838 1.00 0.00 H ATOM 3227 3H5M T B 4 10.476 3.984 -12.594 1.00 0.00 H ATOM 3228 H6 T B 4 9.267 5.559 -9.692 1.00 0.00 H ATOM 3229 P G B 5 7.819 7.323 -5.081 1.00 0.00 P ATOM 3230 O1P G B 5 8.024 6.604 -3.797 1.00 0.00 O ATOM 3231 O2P G B 5 6.496 7.264 -5.750 1.00 0.00 O ATOM 3232 O5* G B 5 8.180 8.855 -4.831 1.00 0.00 O ATOM 3233 C5* G B 5 7.431 9.634 -3.896 1.00 0.00 C ATOM 3234 C4* G B 5 7.835 11.087 -3.982 1.00 0.00 C ATOM 3235 O4* G B 5 7.302 11.798 -2.845 1.00 0.00 O ATOM 3236 C3* G B 5 9.341 11.346 -3.981 1.00 0.00 C ATOM 3237 O3* G B 5 9.692 12.188 -5.081 1.00 0.00 O ATOM 3238 C2* G B 5 9.605 12.059 -2.668 1.00 0.00 C ATOM 3239 C1* G B 5 8.326 11.881 -1.891 1.00 0.00 C ATOM 3240 N9 G B 5 8.336 10.650 -1.126 1.00 0.00 N ATOM 3241 C8 G B 5 9.255 9.669 -1.295 1.00 0.00 C ATOM 3242 N7 G B 5 9.081 8.647 -0.501 1.00 0.00 N ATOM 3243 C5 G B 5 7.958 8.991 0.243 1.00 0.00 C ATOM 3244 C6 G B 5 7.282 8.283 1.269 1.00 0.00 C ATOM 3245 O6 G B 5 7.549 7.174 1.745 1.00 0.00 O ATOM 3246 N1 G B 5 6.191 9.000 1.751 1.00 0.00 N ATOM 3247 C2 G B 5 5.800 10.238 1.302 1.00 0.00 C ATOM 3248 N2 G B 5 4.717 10.767 1.893 1.00 0.00 N ATOM 3249 N3 G B 5 6.423 10.909 0.346 1.00 0.00 N ATOM 3250 C4 G B 5 7.485 10.229 -0.135 1.00 0.00 C ATOM 3251 1H5* G B 5 7.617 9.271 -2.885 1.00 0.00 H ATOM 3252 2H5* G B 5 6.367 9.546 -4.116 1.00 0.00 H ATOM 3253 H4* G B 5 7.475 11.467 -4.922 1.00 0.00 H ATOM 3254 H3* G B 5 9.899 10.413 -4.052 1.00 0.00 H ATOM 3255 H1* G B 5 8.141 12.711 -1.231 1.00 0.00 H ATOM 3256 H8 G B 5 10.046 9.750 -2.023 1.00 0.00 H ATOM 3257 H1 G B 5 5.643 8.575 2.486 1.00 0.00 H ATOM 3258 1H2 G B 5 4.378 11.674 1.610 1.00 0.00 H ATOM 3259 2H2 G B 5 4.240 10.257 2.624 1.00 0.00 H ATOM 3260 1H2* G B 5 10.454 11.612 -2.159 1.00 0.00 H ATOM 3261 2H2* G B 5 9.832 13.113 -2.824 1.00 0.00 H ATOM 3262 P G B 6 9.092 13.678 -5.168 1.00 0.00 P ATOM 3263 O1P G B 6 8.712 13.945 -6.578 1.00 0.00 O ATOM 3264 O2P G B 6 10.049 14.581 -4.481 1.00 0.00 O ATOM 3265 O5* G B 6 7.759 13.614 -4.297 1.00 0.00 O ATOM 3266 C5* G B 6 6.517 14.091 -4.819 1.00 0.00 C ATOM 3267 C4* G B 6 6.051 15.298 -4.038 1.00 0.00 C ATOM 3268 O4* G B 6 4.767 15.725 -4.556 1.00 0.00 O ATOM 3269 C3* G B 6 5.840 15.056 -2.543 1.00 0.00 C ATOM 3270 O3* G B 6 6.210 16.216 -1.791 1.00 0.00 O ATOM 3271 C2* G B 6 4.352 14.795 -2.428 1.00 0.00 C ATOM 3272 C1* G B 6 3.765 15.621 -3.555 1.00 0.00 C ATOM 3273 N9 G B 6 2.591 15.000 -4.151 1.00 0.00 N ATOM 3274 C8 G B 6 2.305 13.661 -4.156 1.00 0.00 C ATOM 3275 N7 G B 6 1.181 13.376 -4.756 1.00 0.00 N ATOM 3276 C5 G B 6 0.695 14.609 -5.172 1.00 0.00 C ATOM 3277 C6 G B 6 -0.491 14.939 -5.877 1.00 0.00 C ATOM 3278 O6 G B 6 -1.380 14.184 -6.289 1.00 0.00 O ATOM 3279 N1 G B 6 -0.591 16.310 -6.094 1.00 0.00 N ATOM 3280 C2 G B 6 0.332 17.244 -5.686 1.00 0.00 C ATOM 3281 N2 G B 6 0.056 18.521 -5.992 1.00 0.00 N ATOM 3282 N3 G B 6 1.441 16.949 -5.028 1.00 0.00 N ATOM 3283 C4 G B 6 1.557 15.623 -4.807 1.00 0.00 C ATOM 3284 1H5* G B 6 5.764 13.307 -4.747 1.00 0.00 H ATOM 3285 2H5* G B 6 6.643 14.370 -5.865 1.00 0.00 H ATOM 3286 H4* G B 6 6.824 16.063 -4.124 1.00 0.00 H ATOM 3287 H3* G B 6 6.423 14.203 -2.201 1.00 0.00 H ATOM 3288 H1* G B 6 3.503 16.625 -3.221 1.00 0.00 H ATOM 3289 H8 G B 6 2.948 12.919 -3.701 1.00 0.00 H ATOM 3290 H1 G B 6 -1.405 16.645 -6.589 1.00 0.00 H ATOM 3291 1H2 G B 6 0.693 19.255 -5.720 1.00 0.00 H ATOM 3292 2H2 G B 6 -0.789 18.748 -6.498 1.00 0.00 H ATOM 3293 1H2* G B 6 4.129 13.734 -2.534 1.00 0.00 H ATOM 3294 2H2* G B 6 3.966 15.114 -1.461 1.00 0.00 H ATOM 3295 P G B 7 5.446 17.608 -2.049 1.00 0.00 P ATOM 3296 O1P G B 7 5.292 17.763 -3.518 1.00 0.00 O ATOM 3297 O2P G B 7 6.130 18.668 -1.266 1.00 0.00 O ATOM 3298 O5* G B 7 3.999 17.376 -1.421 1.00 0.00 O ATOM 3299 C5* G B 7 2.980 18.371 -1.531 1.00 0.00 C ATOM 3300 C4* G B 7 1.768 17.959 -0.729 1.00 0.00 C ATOM 3301 O4* G B 7 1.849 16.547 -0.462 1.00 0.00 O ATOM 3302 C3* G B 7 1.627 18.630 0.637 1.00 0.00 C ATOM 3303 O3* G B 7 0.641 19.670 0.563 1.00 0.00 O ATOM 3304 C2* G B 7 1.203 17.500 1.563 1.00 0.00 C ATOM 3305 C1* G B 7 1.025 16.301 0.647 1.00 0.00 C ATOM 3306 N9 G B 7 1.438 15.044 1.253 1.00 0.00 N ATOM 3307 C8 G B 7 2.131 14.923 2.421 1.00 0.00 C ATOM 3308 N7 G B 7 2.382 13.685 2.751 1.00 0.00 N ATOM 3309 C5 G B 7 1.810 12.940 1.727 1.00 0.00 C ATOM 3310 C6 G B 7 1.756 11.535 1.530 1.00 0.00 C ATOM 3311 O6 G B 7 2.221 10.638 2.243 1.00 0.00 O ATOM 3312 N1 G B 7 1.075 11.210 0.361 1.00 0.00 N ATOM 3313 C2 G B 7 0.519 12.118 -0.508 1.00 0.00 C ATOM 3314 N2 G B 7 -0.100 11.606 -1.581 1.00 0.00 N ATOM 3315 N3 G B 7 0.565 13.428 -0.336 1.00 0.00 N ATOM 3316 C4 G B 7 1.221 13.767 0.793 1.00 0.00 C ATOM 3317 1H5* G B 7 2.693 18.490 -2.575 1.00 0.00 H ATOM 3318 2H5* G B 7 3.352 19.321 -1.151 1.00 0.00 H ATOM 3319 H4* G B 7 0.882 18.234 -1.294 1.00 0.00 H ATOM 3320 H3* G B 7 2.568 19.064 0.958 1.00 0.00 H ATOM 3321 H1* G B 7 -0.002 16.211 0.300 1.00 0.00 H ATOM 3322 H8 G B 7 2.431 15.774 3.009 1.00 0.00 H ATOM 3323 H1 G B 7 0.984 10.230 0.134 1.00 0.00 H ATOM 3324 1H2 G B 7 -0.530 12.223 -2.255 1.00 0.00 H ATOM 3325 2H2 G B 7 -0.137 10.605 -1.713 1.00 0.00 H ATOM 3326 1H2* G B 7 1.954 17.325 2.331 1.00 0.00 H ATOM 3327 2H2* G B 7 0.268 17.732 2.071 1.00 0.00 H ATOM 3328 P T B 8 -0.898 19.346 0.894 1.00 0.00 P ATOM 3329 O1P T B 8 -1.498 18.668 -0.284 1.00 0.00 O ATOM 3330 O2P T B 8 -1.515 20.592 1.417 1.00 0.00 O ATOM 3331 O5* T B 8 -0.809 18.295 2.087 1.00 0.00 O ATOM 3332 C5* T B 8 -1.726 18.325 3.163 1.00 0.00 C ATOM 3333 C4* T B 8 -1.135 17.655 4.380 1.00 0.00 C ATOM 3334 O4* T B 8 0.191 17.150 4.073 1.00 0.00 O ATOM 3335 C3* T B 8 -0.994 18.598 5.569 1.00 0.00 C ATOM 3336 O3* T B 8 -1.899 18.208 6.604 1.00 0.00 O ATOM 3337 C2* T B 8 0.439 18.431 6.035 1.00 0.00 C ATOM 3338 C1* T B 8 1.171 17.701 4.937 1.00 0.00 C ATOM 3339 N1 T B 8 2.033 18.572 4.144 1.00 0.00 N ATOM 3340 C2 T B 8 3.389 18.350 4.091 1.00 0.00 C ATOM 3341 O2 T B 8 3.940 17.430 4.673 1.00 0.00 O ATOM 3342 N3 T B 8 4.082 19.253 3.326 1.00 0.00 N ATOM 3343 C4 T B 8 3.558 20.321 2.624 1.00 0.00 C ATOM 3344 O4 T B 8 4.301 21.056 1.980 1.00 0.00 O ATOM 3345 C5 T B 8 2.123 20.477 2.724 1.00 0.00 C ATOM 3346 C5M T B 8 1.456 21.570 1.956 1.00 0.00 C ATOM 3347 C6 T B 8 1.444 19.603 3.473 1.00 0.00 C ATOM 3348 1H5* T B 8 -2.641 17.809 2.883 1.00 0.00 H ATOM 3349 2H5* T B 8 -1.955 19.354 3.405 1.00 0.00 H ATOM 3350 H4* T B 8 -1.832 16.878 4.691 1.00 0.00 H ATOM 3351 H3* T B 8 -1.208 19.624 5.281 1.00 0.00 H ATOM 3352 1H2* T B 8 0.889 19.382 6.264 1.00 0.00 H ATOM 3353 2H2* T B 8 0.494 17.825 6.918 1.00 0.00 H ATOM 3354 H1* T B 8 1.777 16.892 5.343 1.00 0.00 H ATOM 3355 H3 T B 8 5.082 19.124 3.269 1.00 0.00 H ATOM 3356 1H5M T B 8 0.622 21.963 2.537 1.00 0.00 H ATOM 3357 2H5M T B 8 2.173 22.367 1.760 1.00 0.00 H ATOM 3358 3H5M T B 8 1.087 21.171 1.011 1.00 0.00 H ATOM 3359 H6 T B 8 0.364 19.707 3.560 1.00 0.00 H ATOM 3360 P G B 9 -2.444 19.306 7.643 1.00 0.00 P ATOM 3361 O1P G B 9 -2.663 20.565 6.885 1.00 0.00 O ATOM 3362 O2P G B 9 -1.552 19.310 8.831 1.00 0.00 O ATOM 3363 O5* G B 9 -3.864 18.739 8.087 1.00 0.00 O ATOM 3364 C5* G B 9 -5.069 19.306 7.580 1.00 0.00 C ATOM 3365 C4* G B 9 -5.849 18.272 6.803 1.00 0.00 C ATOM 3366 O4* G B 9 -6.708 18.959 5.867 1.00 0.00 O ATOM 3367 C3* G B 9 -4.999 17.310 5.965 1.00 0.00 C ATOM 3368 O3* G B 9 -5.143 15.980 6.469 1.00 0.00 O ATOM 3369 C2* G B 9 -5.598 17.415 4.572 1.00 0.00 C ATOM 3370 C1* G B 9 -6.166 18.808 4.581 1.00 0.00 C ATOM 3371 N9 G B 9 -5.208 19.890 4.370 1.00 0.00 N ATOM 3372 C8 G B 9 -3.844 19.835 4.501 1.00 0.00 C ATOM 3373 N7 G B 9 -3.254 20.971 4.250 1.00 0.00 N ATOM 3374 C5 G B 9 -4.294 21.832 3.930 1.00 0.00 C ATOM 3375 C6 G B 9 -4.273 23.205 3.565 1.00 0.00 C ATOM 3376 O6 G B 9 -3.298 23.956 3.448 1.00 0.00 O ATOM 3377 N1 G B 9 -5.554 23.690 3.324 1.00 0.00 N ATOM 3378 C2 G B 9 -6.708 22.952 3.422 1.00 0.00 C ATOM 3379 N2 G B 9 -7.849 23.602 3.148 1.00 0.00 N ATOM 3380 N3 G B 9 -6.742 21.673 3.760 1.00 0.00 N ATOM 3381 C4 G B 9 -5.507 21.182 3.999 1.00 0.00 C ATOM 3382 1H5* G B 9 -4.831 20.142 6.921 1.00 0.00 H ATOM 3383 2H5* G B 9 -5.681 19.668 8.407 1.00 0.00 H ATOM 3384 H4* G B 9 -6.398 17.662 7.519 1.00 0.00 H ATOM 3385 H3* G B 9 -3.950 17.592 5.981 1.00 0.00 H ATOM 3386 H1* G B 9 -6.968 18.904 3.858 1.00 0.00 H ATOM 3387 H8 G B 9 -3.307 18.938 4.776 1.00 0.00 H ATOM 3388 H1 G B 9 -5.638 24.660 3.058 1.00 0.00 H ATOM 3389 1H2 G B 9 -8.733 23.116 3.201 1.00 0.00 H ATOM 3390 2H2 G B 9 -7.821 24.577 2.888 1.00 0.00 H ATOM 3391 1H2* G B 9 -4.854 17.283 3.801 1.00 0.00 H ATOM 3392 2H2* G B 9 -6.366 16.662 4.414 1.00 0.00 H ATOM 3393 P T B 10 -6.614 15.356 6.632 1.00 0.00 P ATOM 3394 O1P T B 10 -6.967 15.344 8.073 1.00 0.00 O ATOM 3395 O2P T B 10 -6.647 14.090 5.857 1.00 0.00 O ATOM 3396 O5* T B 10 -7.541 16.425 5.900 1.00 0.00 O ATOM 3397 C5* T B 10 -8.938 16.508 6.177 1.00 0.00 C ATOM 3398 C4* T B 10 -9.718 16.534 4.884 1.00 0.00 C ATOM 3399 O4* T B 10 -10.925 17.300 5.070 1.00 0.00 O ATOM 3400 C3* T B 10 -8.977 17.169 3.709 1.00 0.00 C ATOM 3401 O3* T B 10 -8.985 16.287 2.585 1.00 0.00 O ATOM 3402 C2* T B 10 -9.754 18.432 3.386 1.00 0.00 C ATOM 3403 C1* T B 10 -10.745 18.580 4.517 1.00 0.00 C ATOM 3404 N1 T B 10 -10.322 19.481 5.591 1.00 0.00 N ATOM 3405 C2 T B 10 -11.261 19.900 6.506 1.00 0.00 C ATOM 3406 O2 T B 10 -12.427 19.545 6.474 1.00 0.00 O ATOM 3407 N3 T B 10 -10.781 20.752 7.465 1.00 0.00 N ATOM 3408 C4 T B 10 -9.488 21.218 7.592 1.00 0.00 C ATOM 3409 O4 T B 10 -9.204 21.991 8.501 1.00 0.00 O ATOM 3410 C5 T B 10 -8.559 20.734 6.597 1.00 0.00 C ATOM 3411 C5M T B 10 -7.146 21.218 6.640 1.00 0.00 C ATOM 3412 C6 T B 10 -9.014 19.889 5.657 1.00 0.00 C ATOM 3413 1H5* T B 10 -9.147 17.418 6.739 1.00 0.00 H ATOM 3414 2H5* T B 10 -9.247 15.645 6.766 1.00 0.00 H ATOM 3415 H4* T B 10 -9.905 15.508 4.598 1.00 0.00 H ATOM 3416 H3* T B 10 -7.954 17.392 3.976 1.00 0.00 H ATOM 3417 1H2* T B 10 -9.091 19.285 3.307 1.00 0.00 H ATOM 3418 2H2* T B 10 -10.280 18.342 2.441 1.00 0.00 H ATOM 3419 H1* T B 10 -11.697 18.920 4.141 1.00 0.00 H ATOM 3420 H3 T B 10 -11.445 21.071 8.156 1.00 0.00 H ATOM 3421 1H5M T B 10 -6.821 21.297 7.676 1.00 0.00 H ATOM 3422 2H5M T B 10 -6.507 20.511 6.111 1.00 0.00 H ATOM 3423 3H5M T B 10 -7.082 22.194 6.162 1.00 0.00 H ATOM 3424 H6 T B 10 -8.314 19.494 4.915 1.00 0.00 H ATOM 3425 P G B 11 -8.965 16.893 1.098 1.00 0.00 P ATOM 3426 O1P G B 11 -8.710 15.783 0.147 1.00 0.00 O ATOM 3427 O2P G B 11 -8.058 18.070 1.115 1.00 0.00 O ATOM 3428 O5* G B 11 -10.454 17.415 0.875 1.00 0.00 O ATOM 3429 C5* G B 11 -10.865 17.921 -0.391 1.00 0.00 C ATOM 3430 C4* G B 11 -12.257 18.502 -0.296 1.00 0.00 C ATOM 3431 O4* G B 11 -13.157 17.715 -1.100 1.00 0.00 O ATOM 3432 C3* G B 11 -12.873 18.500 1.098 1.00 0.00 C ATOM 3433 O3* G B 11 -13.832 19.549 1.243 1.00 0.00 O ATOM 3434 C2* G B 11 -13.531 17.144 1.172 1.00 0.00 C ATOM 3435 C1* G B 11 -13.861 16.802 -0.271 1.00 0.00 C ATOM 3436 N9 G B 11 -13.465 15.454 -0.661 1.00 0.00 N ATOM 3437 C8 G B 11 -12.674 14.591 0.054 1.00 0.00 C ATOM 3438 N7 G B 11 -12.475 13.452 -0.550 1.00 0.00 N ATOM 3439 C5 G B 11 -13.188 13.568 -1.737 1.00 0.00 C ATOM 3440 C6 G B 11 -13.354 12.648 -2.805 1.00 0.00 C ATOM 3441 O6 G B 11 -12.891 11.506 -2.920 1.00 0.00 O ATOM 3442 N1 G B 11 -14.157 13.174 -3.813 1.00 0.00 N ATOM 3443 C2 G B 11 -14.729 14.422 -3.795 1.00 0.00 C ATOM 3444 N2 G B 11 -15.473 14.746 -4.861 1.00 0.00 N ATOM 3445 N3 G B 11 -14.582 15.288 -2.807 1.00 0.00 N ATOM 3446 C4 G B 11 -13.805 14.798 -1.819 1.00 0.00 C ATOM 3447 1H5* G B 11 -10.864 17.118 -1.126 1.00 0.00 H ATOM 3448 2H5* G B 11 -10.175 18.700 -0.715 1.00 0.00 H ATOM 3449 H4* G B 11 -12.204 19.539 -0.607 1.00 0.00 H ATOM 3450 H3* G B 11 -12.112 18.600 1.859 1.00 0.00 H ATOM 3451 H1* G B 11 -14.923 16.922 -0.463 1.00 0.00 H ATOM 3452 H8 G B 11 -12.274 14.828 1.033 1.00 0.00 H ATOM 3453 H1 G B 11 -14.334 12.593 -4.620 1.00 0.00 H ATOM 3454 1H2 G B 11 -15.921 15.652 -4.906 1.00 0.00 H ATOM 3455 2H2 G B 11 -15.587 14.087 -5.617 1.00 0.00 H ATOM 3456 H3T G B 11 -14.626 19.271 0.781 1.00 0.00 H ATOM 3457 1H2* G B 11 -12.865 16.414 1.624 1.00 0.00 H ATOM 3458 2H2* G B 11 -14.438 17.175 1.770 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 2 ATOM 1 N LYS A 5 12.800 -11.283 -11.732 1.00 0.00 N ATOM 2 CA LYS A 5 14.247 -11.187 -11.384 1.00 0.00 C ATOM 3 C LYS A 5 14.566 -12.087 -10.188 1.00 0.00 C ATOM 4 O LYS A 5 13.762 -12.898 -9.776 1.00 0.00 O ATOM 5 CB LYS A 5 14.472 -9.721 -11.020 1.00 0.00 C ATOM 6 CG LYS A 5 15.668 -9.178 -11.802 1.00 0.00 C ATOM 7 CD LYS A 5 15.412 -7.716 -12.170 1.00 0.00 C ATOM 8 CE LYS A 5 16.064 -7.408 -13.520 1.00 0.00 C ATOM 9 NZ LYS A 5 17.362 -6.754 -13.187 1.00 0.00 N ATOM 10 H LYS A 5 12.184 -10.568 -11.467 1.00 0.00 H ATOM 11 HA LYS A 5 14.858 -11.454 -12.232 1.00 0.00 H ATOM 12 1HB LYS A 5 13.590 -9.148 -11.268 1.00 0.00 H ATOM 13 2HB LYS A 5 14.669 -9.640 -9.962 1.00 0.00 H ATOM 14 1HG LYS A 5 16.558 -9.246 -11.192 1.00 0.00 H ATOM 15 2HG LYS A 5 15.803 -9.757 -12.703 1.00 0.00 H ATOM 16 1HD LYS A 5 14.347 -7.543 -12.236 1.00 0.00 H ATOM 17 2HD LYS A 5 15.836 -7.073 -11.414 1.00 0.00 H ATOM 18 1HE LYS A 5 16.230 -8.324 -14.072 1.00 0.00 H ATOM 19 2HE LYS A 5 15.446 -6.733 -14.089 1.00 0.00 H ATOM 20 1HZ LYS A 5 17.554 -6.850 -12.170 1.00 0.00 H ATOM 21 2HZ LYS A 5 17.315 -5.746 -13.439 1.00 0.00 H ATOM 22 3HZ LYS A 5 18.126 -7.210 -13.726 1.00 0.00 H ATOM 23 N MET A 6 15.736 -11.948 -9.627 1.00 0.00 N ATOM 24 CA MET A 6 16.109 -12.794 -8.457 1.00 0.00 C ATOM 25 C MET A 6 15.343 -12.341 -7.210 1.00 0.00 C ATOM 26 O MET A 6 15.104 -13.112 -6.302 1.00 0.00 O ATOM 27 CB MET A 6 17.610 -12.571 -8.274 1.00 0.00 C ATOM 28 CG MET A 6 18.208 -13.738 -7.487 1.00 0.00 C ATOM 29 SD MET A 6 18.146 -13.365 -5.718 1.00 0.00 S ATOM 30 CE MET A 6 19.681 -12.411 -5.637 1.00 0.00 C ATOM 31 H MET A 6 16.370 -11.286 -9.975 1.00 0.00 H ATOM 32 HA MET A 6 15.913 -13.834 -8.665 1.00 0.00 H ATOM 33 1HB MET A 6 18.085 -12.507 -9.242 1.00 0.00 H ATOM 34 2HB MET A 6 17.774 -11.653 -7.731 1.00 0.00 H ATOM 35 1HG MET A 6 17.641 -14.636 -7.687 1.00 0.00 H ATOM 36 2HG MET A 6 19.235 -13.886 -7.787 1.00 0.00 H ATOM 37 1HE MET A 6 20.350 -12.867 -4.919 1.00 0.00 H ATOM 38 2HE MET A 6 19.463 -11.401 -5.332 1.00 0.00 H ATOM 39 3HE MET A 6 20.147 -12.398 -6.612 1.00 0.00 H ATOM 40 N ALA A 7 14.959 -11.095 -7.160 1.00 0.00 N ATOM 41 CA ALA A 7 14.212 -10.591 -5.972 1.00 0.00 C ATOM 42 C ALA A 7 12.967 -11.451 -5.724 1.00 0.00 C ATOM 43 O ALA A 7 11.891 -11.156 -6.202 1.00 0.00 O ATOM 44 CB ALA A 7 13.814 -9.160 -6.338 1.00 0.00 C ATOM 45 H ALA A 7 15.164 -10.489 -7.903 1.00 0.00 H ATOM 46 HA ALA A 7 14.847 -10.585 -5.101 1.00 0.00 H ATOM 47 1HB ALA A 7 12.806 -8.969 -6.002 1.00 0.00 H ATOM 48 2HB ALA A 7 13.867 -9.035 -7.410 1.00 0.00 H ATOM 49 3HB ALA A 7 14.490 -8.466 -5.861 1.00 0.00 H ATOM 50 N ARG A 8 13.111 -12.514 -4.979 1.00 0.00 N ATOM 51 CA ARG A 8 11.939 -13.394 -4.698 1.00 0.00 C ATOM 52 C ARG A 8 11.620 -13.388 -3.201 1.00 0.00 C ATOM 53 O ARG A 8 12.029 -12.506 -2.473 1.00 0.00 O ATOM 54 CB ARG A 8 12.376 -14.789 -5.148 1.00 0.00 C ATOM 55 CG ARG A 8 12.393 -14.850 -6.675 1.00 0.00 C ATOM 56 CD ARG A 8 11.286 -15.788 -7.158 1.00 0.00 C ATOM 57 NE ARG A 8 11.961 -17.095 -7.381 1.00 0.00 N ATOM 58 CZ ARG A 8 11.568 -18.149 -6.721 1.00 0.00 C ATOM 59 NH1 ARG A 8 10.314 -18.509 -6.755 1.00 0.00 N ATOM 60 NH2 ARG A 8 12.429 -18.839 -6.024 1.00 0.00 N ATOM 61 H ARG A 8 13.988 -12.734 -4.603 1.00 0.00 H ATOM 62 HA ARG A 8 11.081 -13.075 -5.269 1.00 0.00 H ATOM 63 1HB ARG A 8 13.364 -14.996 -4.766 1.00 0.00 H ATOM 64 2HB ARG A 8 11.682 -15.525 -4.769 1.00 0.00 H ATOM 65 1HG ARG A 8 12.229 -13.860 -7.076 1.00 0.00 H ATOM 66 2HG ARG A 8 13.349 -15.222 -7.010 1.00 0.00 H ATOM 67 1HD ARG A 8 10.519 -15.883 -6.402 1.00 0.00 H ATOM 68 2HD ARG A 8 10.863 -15.428 -8.083 1.00 0.00 H ATOM 69 HE ARG A 8 12.698 -17.164 -8.023 1.00 0.00 H ATOM 70 1HH1 ARG A 8 9.656 -17.977 -7.287 1.00 0.00 H ATOM 71 2HH1 ARG A 8 10.013 -19.316 -6.250 1.00 0.00 H ATOM 72 1HH2 ARG A 8 13.389 -18.560 -5.996 1.00 0.00 H ATOM 73 2HH2 ARG A 8 12.128 -19.645 -5.517 1.00 0.00 H ATOM 74 N LYS A 9 10.894 -14.367 -2.736 1.00 0.00 N ATOM 75 CA LYS A 9 10.552 -14.419 -1.284 1.00 0.00 C ATOM 76 C LYS A 9 10.001 -13.067 -0.819 1.00 0.00 C ATOM 77 O LYS A 9 9.851 -12.147 -1.598 1.00 0.00 O ATOM 78 CB LYS A 9 11.874 -14.727 -0.580 1.00 0.00 C ATOM 79 CG LYS A 9 12.070 -16.242 -0.494 1.00 0.00 C ATOM 80 CD LYS A 9 13.276 -16.650 -1.342 1.00 0.00 C ATOM 81 CE LYS A 9 13.154 -18.126 -1.731 1.00 0.00 C ATOM 82 NZ LYS A 9 14.476 -18.724 -1.391 1.00 0.00 N ATOM 83 H LYS A 9 10.574 -15.070 -3.340 1.00 0.00 H ATOM 84 HA LYS A 9 9.840 -15.206 -1.091 1.00 0.00 H ATOM 85 1HB LYS A 9 12.689 -14.288 -1.138 1.00 0.00 H ATOM 86 2HB LYS A 9 11.856 -14.311 0.416 1.00 0.00 H ATOM 87 1HG LYS A 9 12.240 -16.523 0.535 1.00 0.00 H ATOM 88 2HG LYS A 9 11.187 -16.741 -0.864 1.00 0.00 H ATOM 89 1HD LYS A 9 13.309 -16.043 -2.235 1.00 0.00 H ATOM 90 2HD LYS A 9 14.182 -16.503 -0.774 1.00 0.00 H ATOM 91 1HE LYS A 9 12.365 -18.599 -1.161 1.00 0.00 H ATOM 92 2HE LYS A 9 12.966 -18.221 -2.788 1.00 0.00 H ATOM 93 1HZ LYS A 9 14.565 -18.801 -0.358 1.00 0.00 H ATOM 94 2HZ LYS A 9 15.235 -18.117 -1.762 1.00 0.00 H ATOM 95 3HZ LYS A 9 14.549 -19.670 -1.815 1.00 0.00 H ATOM 96 N ASP A 10 9.700 -12.944 0.445 1.00 0.00 N ATOM 97 CA ASP A 10 9.159 -11.656 0.973 1.00 0.00 C ATOM 98 C ASP A 10 8.622 -11.863 2.391 1.00 0.00 C ATOM 99 O ASP A 10 7.720 -12.649 2.602 1.00 0.00 O ATOM 100 CB ASP A 10 8.016 -11.269 0.028 1.00 0.00 C ATOM 101 CG ASP A 10 7.218 -12.517 -0.360 1.00 0.00 C ATOM 102 OD1 ASP A 10 6.755 -12.574 -1.487 1.00 0.00 O ATOM 103 OD2 ASP A 10 7.083 -13.394 0.479 1.00 0.00 O ATOM 104 H ASP A 10 9.831 -13.703 1.053 1.00 0.00 H ATOM 105 HA ASP A 10 9.921 -10.893 0.964 1.00 0.00 H ATOM 106 1HB ASP A 10 7.364 -10.566 0.525 1.00 0.00 H ATOM 107 2HB ASP A 10 8.423 -10.813 -0.862 1.00 0.00 H ATOM 108 N PRO A 11 9.199 -11.152 3.322 1.00 0.00 N ATOM 109 CA PRO A 11 8.768 -11.272 4.731 1.00 0.00 C ATOM 110 C PRO A 11 7.468 -10.499 4.945 1.00 0.00 C ATOM 111 O PRO A 11 6.879 -9.985 4.015 1.00 0.00 O ATOM 112 CB PRO A 11 9.907 -10.625 5.510 1.00 0.00 C ATOM 113 CG PRO A 11 10.547 -9.671 4.550 1.00 0.00 C ATOM 114 CD PRO A 11 10.289 -10.186 3.156 1.00 0.00 C ATOM 115 HA PRO A 11 8.659 -12.304 5.016 1.00 0.00 H ATOM 116 1HB PRO A 11 9.520 -10.096 6.370 1.00 0.00 H ATOM 117 2HB PRO A 11 10.623 -11.372 5.818 1.00 0.00 H ATOM 118 1HG PRO A 11 10.110 -8.689 4.670 1.00 0.00 H ATOM 119 2HG PRO A 11 11.609 -9.627 4.730 1.00 0.00 H ATOM 120 1HD PRO A 11 9.983 -9.375 2.507 1.00 0.00 H ATOM 121 2HD PRO A 11 11.165 -10.674 2.765 1.00 0.00 H ATOM 122 N THR A 12 7.019 -10.409 6.162 1.00 0.00 N ATOM 123 CA THR A 12 5.763 -9.666 6.439 1.00 0.00 C ATOM 124 C THR A 12 5.839 -9.017 7.818 1.00 0.00 C ATOM 125 O THR A 12 5.999 -9.685 8.820 1.00 0.00 O ATOM 126 CB THR A 12 4.659 -10.718 6.416 1.00 0.00 C ATOM 127 OG1 THR A 12 5.187 -11.960 5.968 1.00 0.00 O ATOM 128 CG2 THR A 12 3.538 -10.270 5.479 1.00 0.00 C ATOM 129 H THR A 12 7.510 -10.827 6.898 1.00 0.00 H ATOM 130 HA THR A 12 5.583 -8.923 5.677 1.00 0.00 H ATOM 131 HB THR A 12 4.267 -10.832 7.411 1.00 0.00 H ATOM 132 HG1 THR A 12 4.503 -12.408 5.464 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.510 -9.191 5.442 1.00 0.00 H ATOM 134 2HG2 THR A 12 2.592 -10.642 5.845 1.00 0.00 H ATOM 135 3HG2 THR A 12 3.719 -10.659 4.487 1.00 0.00 H ATOM 136 N ILE A 13 5.726 -7.724 7.880 1.00 0.00 N ATOM 137 CA ILE A 13 5.791 -7.038 9.199 1.00 0.00 C ATOM 138 C ILE A 13 4.466 -6.329 9.476 1.00 0.00 C ATOM 139 O ILE A 13 3.865 -5.749 8.593 1.00 0.00 O ATOM 140 CB ILE A 13 6.937 -6.035 9.063 1.00 0.00 C ATOM 141 CG1 ILE A 13 6.823 -5.314 7.717 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.271 -6.785 9.123 1.00 0.00 C ATOM 143 CD1 ILE A 13 7.842 -4.178 7.656 1.00 0.00 C ATOM 144 H ILE A 13 5.597 -7.200 7.060 1.00 0.00 H ATOM 145 HA ILE A 13 6.011 -7.748 9.983 1.00 0.00 H ATOM 146 HB ILE A 13 6.891 -5.315 9.870 1.00 0.00 H ATOM 147 1HG1 ILE A 13 7.018 -6.013 6.918 1.00 0.00 H ATOM 148 2HG1 ILE A 13 5.828 -4.909 7.608 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.607 -6.841 10.147 1.00 0.00 H ATOM 150 2HG2 ILE A 13 9.006 -6.260 8.532 1.00 0.00 H ATOM 151 3HG2 ILE A 13 8.140 -7.783 8.733 1.00 0.00 H ATOM 152 1HD1 ILE A 13 7.354 -3.278 7.318 1.00 0.00 H ATOM 153 2HD1 ILE A 13 8.631 -4.439 6.966 1.00 0.00 H ATOM 154 3HD1 ILE A 13 8.260 -4.015 8.638 1.00 0.00 H ATOM 155 N GLU A 14 4.007 -6.361 10.695 1.00 0.00 N ATOM 156 CA GLU A 14 2.726 -5.680 11.019 1.00 0.00 C ATOM 157 C GLU A 14 2.990 -4.198 11.267 1.00 0.00 C ATOM 158 O GLU A 14 2.743 -3.693 12.341 1.00 0.00 O ATOM 159 CB GLU A 14 2.225 -6.357 12.293 1.00 0.00 C ATOM 160 CG GLU A 14 0.835 -6.946 12.046 1.00 0.00 C ATOM 161 CD GLU A 14 0.747 -8.332 12.687 1.00 0.00 C ATOM 162 OE1 GLU A 14 -0.265 -8.613 13.307 1.00 0.00 O ATOM 163 OE2 GLU A 14 1.694 -9.088 12.547 1.00 0.00 O ATOM 164 H GLU A 14 4.515 -6.823 11.403 1.00 0.00 H ATOM 165 HA GLU A 14 2.013 -5.812 10.220 1.00 0.00 H ATOM 166 1HB GLU A 14 2.908 -7.147 12.573 1.00 0.00 H ATOM 167 2HB GLU A 14 2.170 -5.631 13.090 1.00 0.00 H ATOM 168 1HG GLU A 14 0.087 -6.298 12.481 1.00 0.00 H ATOM 169 2HG GLU A 14 0.663 -7.031 10.984 1.00 0.00 H ATOM 170 N PHE A 15 3.506 -3.502 10.286 1.00 0.00 N ATOM 171 CA PHE A 15 3.805 -2.051 10.472 1.00 0.00 C ATOM 172 C PHE A 15 4.764 -1.878 11.648 1.00 0.00 C ATOM 173 O PHE A 15 5.951 -1.687 11.470 1.00 0.00 O ATOM 174 CB PHE A 15 2.455 -1.403 10.762 1.00 0.00 C ATOM 175 CG PHE A 15 2.090 -0.489 9.620 1.00 0.00 C ATOM 176 CD1 PHE A 15 2.433 0.867 9.672 1.00 0.00 C ATOM 177 CD2 PHE A 15 1.413 -0.998 8.505 1.00 0.00 C ATOM 178 CE1 PHE A 15 2.099 1.714 8.610 1.00 0.00 C ATOM 179 CE2 PHE A 15 1.078 -0.151 7.443 1.00 0.00 C ATOM 180 CZ PHE A 15 1.421 1.205 7.497 1.00 0.00 C ATOM 181 H PHE A 15 3.709 -3.937 9.431 1.00 0.00 H ATOM 182 HA PHE A 15 4.231 -1.635 9.572 1.00 0.00 H ATOM 183 1HB PHE A 15 1.704 -2.171 10.864 1.00 0.00 H ATOM 184 2HB PHE A 15 2.516 -0.831 11.676 1.00 0.00 H ATOM 185 HD1 PHE A 15 2.956 1.259 10.532 1.00 0.00 H ATOM 186 HD2 PHE A 15 1.148 -2.045 8.465 1.00 0.00 H ATOM 187 HE1 PHE A 15 2.363 2.760 8.649 1.00 0.00 H ATOM 188 HE2 PHE A 15 0.555 -0.542 6.583 1.00 0.00 H ATOM 189 HZ PHE A 15 1.163 1.858 6.679 1.00 0.00 H ATOM 190 N CYS A 16 4.269 -1.975 12.851 1.00 0.00 N ATOM 191 CA CYS A 16 5.165 -1.854 14.029 1.00 0.00 C ATOM 192 C CYS A 16 6.331 -2.831 13.863 1.00 0.00 C ATOM 193 O CYS A 16 7.374 -2.683 14.469 1.00 0.00 O ATOM 194 CB CYS A 16 4.299 -2.240 15.229 1.00 0.00 C ATOM 195 SG CYS A 16 5.357 -2.535 16.667 1.00 0.00 S ATOM 196 H CYS A 16 3.313 -2.154 12.976 1.00 0.00 H ATOM 197 HA CYS A 16 5.522 -0.841 14.135 1.00 0.00 H ATOM 198 1HB CYS A 16 3.610 -1.438 15.448 1.00 0.00 H ATOM 199 2HB CYS A 16 3.745 -3.137 14.998 1.00 0.00 H ATOM 200 HG CYS A 16 6.160 -2.963 16.361 1.00 0.00 H ATOM 201 N GLN A 17 6.158 -3.829 13.029 1.00 0.00 N ATOM 202 CA GLN A 17 7.248 -4.824 12.799 1.00 0.00 C ATOM 203 C GLN A 17 8.373 -4.219 11.950 1.00 0.00 C ATOM 204 O GLN A 17 9.286 -4.909 11.544 1.00 0.00 O ATOM 205 CB GLN A 17 6.591 -5.966 12.059 1.00 0.00 C ATOM 206 CG GLN A 17 6.180 -7.052 13.066 1.00 0.00 C ATOM 207 CD GLN A 17 7.409 -7.883 13.448 1.00 0.00 C ATOM 208 OE1 GLN A 17 8.339 -8.003 12.675 1.00 0.00 O ATOM 209 NE2 GLN A 17 7.453 -8.467 14.616 1.00 0.00 N ATOM 210 H GLN A 17 5.305 -3.924 12.550 1.00 0.00 H ATOM 211 HA GLN A 17 7.620 -5.188 13.726 1.00 0.00 H ATOM 212 1HB GLN A 17 5.734 -5.584 11.544 1.00 0.00 H ATOM 213 2HB GLN A 17 7.285 -6.383 11.347 1.00 0.00 H ATOM 214 1HG GLN A 17 5.772 -6.585 13.951 1.00 0.00 H ATOM 215 2HG GLN A 17 5.439 -7.700 12.626 1.00 0.00 H ATOM 216 1HE2 GLN A 17 6.703 -8.372 15.241 1.00 0.00 H ATOM 217 2HE2 GLN A 17 8.235 -9.002 14.866 1.00 0.00 H ATOM 218 N LEU A 18 8.306 -2.941 11.665 1.00 0.00 N ATOM 219 CA LEU A 18 9.347 -2.280 10.844 1.00 0.00 C ATOM 220 C LEU A 18 10.756 -2.548 11.376 1.00 0.00 C ATOM 221 O LEU A 18 11.018 -3.527 12.045 1.00 0.00 O ATOM 222 CB LEU A 18 8.998 -0.816 11.015 1.00 0.00 C ATOM 223 CG LEU A 18 8.275 -0.291 9.786 1.00 0.00 C ATOM 224 CD1 LEU A 18 9.291 0.084 8.705 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.296 -1.335 9.229 1.00 0.00 C ATOM 226 H LEU A 18 7.555 -2.397 11.982 1.00 0.00 H ATOM 227 HA LEU A 18 9.261 -2.562 9.808 1.00 0.00 H ATOM 228 1HB LEU A 18 8.353 -0.706 11.875 1.00 0.00 H ATOM 229 2HB LEU A 18 9.893 -0.245 11.174 1.00 0.00 H ATOM 230 HG LEU A 18 7.732 0.577 10.080 1.00 0.00 H ATOM 231 1HD1 LEU A 18 9.730 1.042 8.941 1.00 0.00 H ATOM 232 2HD1 LEU A 18 8.795 0.141 7.748 1.00 0.00 H ATOM 233 3HD1 LEU A 18 10.067 -0.666 8.665 1.00 0.00 H ATOM 234 1HD2 LEU A 18 7.248 -2.184 9.893 1.00 0.00 H ATOM 235 2HD2 LEU A 18 7.630 -1.656 8.256 1.00 0.00 H ATOM 236 3HD2 LEU A 18 6.315 -0.890 9.141 1.00 0.00 H ATOM 237 N GLY A 19 11.667 -1.664 11.086 1.00 0.00 N ATOM 238 CA GLY A 19 13.064 -1.854 11.579 1.00 0.00 C ATOM 239 C GLY A 19 14.093 -1.262 10.610 1.00 0.00 C ATOM 240 O GLY A 19 15.269 -1.554 10.700 1.00 0.00 O ATOM 241 H GLY A 19 11.425 -0.877 10.556 1.00 0.00 H ATOM 242 1HA GLY A 19 13.172 -1.382 12.544 1.00 0.00 H ATOM 243 2HA GLY A 19 13.253 -2.904 11.677 1.00 0.00 H ATOM 244 N LEU A 20 13.676 -0.440 9.693 1.00 0.00 N ATOM 245 CA LEU A 20 14.645 0.163 8.733 1.00 0.00 C ATOM 246 C LEU A 20 15.795 0.818 9.501 1.00 0.00 C ATOM 247 O LEU A 20 15.955 0.641 10.692 1.00 0.00 O ATOM 248 CB LEU A 20 13.851 1.256 7.996 1.00 0.00 C ATOM 249 CG LEU A 20 14.025 1.220 6.459 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.358 2.628 5.965 1.00 0.00 C ATOM 251 CD2 LEU A 20 15.146 0.279 6.013 1.00 0.00 C ATOM 252 H LEU A 20 12.734 -0.222 9.633 1.00 0.00 H ATOM 253 HA LEU A 20 15.008 -0.580 8.051 1.00 0.00 H ATOM 254 1HB LEU A 20 12.804 1.142 8.227 1.00 0.00 H ATOM 255 2HB LEU A 20 14.184 2.219 8.357 1.00 0.00 H ATOM 256 HG LEU A 20 13.096 0.906 6.013 1.00 0.00 H ATOM 257 1HD1 LEU A 20 13.781 2.844 5.077 1.00 0.00 H ATOM 258 2HD1 LEU A 20 15.411 2.688 5.733 1.00 0.00 H ATOM 259 3HD1 LEU A 20 14.117 3.346 6.734 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.808 -0.743 6.088 1.00 0.00 H ATOM 261 2HD2 LEU A 20 16.013 0.423 6.637 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.400 0.496 4.985 1.00 0.00 H ATOM 263 N ASP A 21 16.574 1.606 8.825 1.00 0.00 N ATOM 264 CA ASP A 21 17.697 2.315 9.503 1.00 0.00 C ATOM 265 C ASP A 21 17.854 3.703 8.880 1.00 0.00 C ATOM 266 O ASP A 21 16.947 4.211 8.253 1.00 0.00 O ATOM 267 CB ASP A 21 18.938 1.459 9.253 1.00 0.00 C ATOM 268 CG ASP A 21 19.401 0.818 10.564 1.00 0.00 C ATOM 269 OD1 ASP A 21 19.780 -0.342 10.531 1.00 0.00 O ATOM 270 OD2 ASP A 21 19.371 1.498 11.576 1.00 0.00 O ATOM 271 H ASP A 21 16.404 1.751 7.869 1.00 0.00 H ATOM 272 HA ASP A 21 17.508 2.395 10.562 1.00 0.00 H ATOM 273 1HB ASP A 21 18.698 0.686 8.544 1.00 0.00 H ATOM 274 2HB ASP A 21 19.731 2.079 8.857 1.00 0.00 H ATOM 275 N THR A 22 18.988 4.324 9.040 1.00 0.00 N ATOM 276 CA THR A 22 19.166 5.678 8.445 1.00 0.00 C ATOM 277 C THR A 22 19.442 5.575 6.954 1.00 0.00 C ATOM 278 O THR A 22 18.555 5.670 6.132 1.00 0.00 O ATOM 279 CB THR A 22 20.361 6.290 9.175 1.00 0.00 C ATOM 280 OG1 THR A 22 19.992 6.598 10.512 1.00 0.00 O ATOM 281 CG2 THR A 22 20.798 7.569 8.457 1.00 0.00 C ATOM 282 H THR A 22 19.715 3.906 9.547 1.00 0.00 H ATOM 283 HA THR A 22 18.301 6.269 8.606 1.00 0.00 H ATOM 284 HB THR A 22 21.181 5.589 9.180 1.00 0.00 H ATOM 285 HG1 THR A 22 20.785 6.862 10.986 1.00 0.00 H ATOM 286 1HG2 THR A 22 21.238 7.314 7.504 1.00 0.00 H ATOM 287 2HG2 THR A 22 21.524 8.092 9.060 1.00 0.00 H ATOM 288 3HG2 THR A 22 19.938 8.203 8.297 1.00 0.00 H ATOM 289 N PHE A 23 20.666 5.386 6.610 1.00 0.00 N ATOM 290 CA PHE A 23 21.038 5.276 5.172 1.00 0.00 C ATOM 291 C PHE A 23 20.550 3.954 4.590 1.00 0.00 C ATOM 292 O PHE A 23 20.739 3.664 3.425 1.00 0.00 O ATOM 293 CB PHE A 23 22.555 5.295 5.176 1.00 0.00 C ATOM 294 CG PHE A 23 23.057 6.161 4.045 1.00 0.00 C ATOM 295 CD1 PHE A 23 23.837 5.604 3.023 1.00 0.00 C ATOM 296 CD2 PHE A 23 22.744 7.525 4.023 1.00 0.00 C ATOM 297 CE1 PHE A 23 24.302 6.413 1.978 1.00 0.00 C ATOM 298 CE2 PHE A 23 23.208 8.333 2.978 1.00 0.00 C ATOM 299 CZ PHE A 23 23.988 7.779 1.956 1.00 0.00 C ATOM 300 H PHE A 23 21.349 5.315 7.304 1.00 0.00 H ATOM 301 HA PHE A 23 20.654 6.107 4.613 1.00 0.00 H ATOM 302 1HB PHE A 23 22.905 5.688 6.120 1.00 0.00 H ATOM 303 2HB PHE A 23 22.909 4.284 5.052 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.079 4.552 3.039 1.00 0.00 H ATOM 305 HD2 PHE A 23 22.142 7.953 4.809 1.00 0.00 H ATOM 306 HE1 PHE A 23 24.903 5.986 1.190 1.00 0.00 H ATOM 307 HE2 PHE A 23 22.966 9.386 2.962 1.00 0.00 H ATOM 308 HZ PHE A 23 24.346 8.402 1.151 1.00 0.00 H ATOM 309 N GLU A 24 19.952 3.146 5.402 1.00 0.00 N ATOM 310 CA GLU A 24 19.472 1.833 4.944 1.00 0.00 C ATOM 311 C GLU A 24 18.533 1.952 3.759 1.00 0.00 C ATOM 312 O GLU A 24 18.602 2.868 2.966 1.00 0.00 O ATOM 313 CB GLU A 24 18.721 1.265 6.143 1.00 0.00 C ATOM 314 CG GLU A 24 19.270 -0.124 6.459 1.00 0.00 C ATOM 315 CD GLU A 24 19.262 -1.013 5.213 1.00 0.00 C ATOM 316 OE1 GLU A 24 20.238 -0.982 4.481 1.00 0.00 O ATOM 317 OE2 GLU A 24 18.279 -1.707 5.011 1.00 0.00 O ATOM 318 H GLU A 24 19.836 3.391 6.328 1.00 0.00 H ATOM 319 HA GLU A 24 20.304 1.192 4.703 1.00 0.00 H ATOM 320 1HB GLU A 24 18.868 1.915 6.991 1.00 0.00 H ATOM 321 2HB GLU A 24 17.666 1.198 5.924 1.00 0.00 H ATOM 322 1HG GLU A 24 20.273 -0.015 6.797 1.00 0.00 H ATOM 323 2HG GLU A 24 18.672 -0.583 7.231 1.00 0.00 H ATOM 324 N THR A 25 17.670 0.987 3.674 1.00 0.00 N ATOM 325 CA THR A 25 16.648 0.876 2.577 1.00 0.00 C ATOM 326 C THR A 25 16.355 -0.613 2.345 1.00 0.00 C ATOM 327 O THR A 25 17.120 -1.301 1.701 1.00 0.00 O ATOM 328 CB THR A 25 17.293 1.488 1.323 1.00 0.00 C ATOM 329 OG1 THR A 25 17.067 2.887 1.311 1.00 0.00 O ATOM 330 CG2 THR A 25 16.690 0.872 0.055 1.00 0.00 C ATOM 331 H THR A 25 17.705 0.302 4.364 1.00 0.00 H ATOM 332 HA THR A 25 15.746 1.407 2.839 1.00 0.00 H ATOM 333 HB THR A 25 18.354 1.295 1.341 1.00 0.00 H ATOM 334 HG1 THR A 25 17.556 3.261 0.574 1.00 0.00 H ATOM 335 1HG2 THR A 25 17.039 -0.144 -0.053 1.00 0.00 H ATOM 336 2HG2 THR A 25 16.993 1.450 -0.805 1.00 0.00 H ATOM 337 3HG2 THR A 25 15.612 0.876 0.130 1.00 0.00 H ATOM 338 N LYS A 26 15.278 -1.131 2.872 1.00 0.00 N ATOM 339 CA LYS A 26 15.004 -2.584 2.668 1.00 0.00 C ATOM 340 C LYS A 26 13.724 -2.825 1.888 1.00 0.00 C ATOM 341 O LYS A 26 13.134 -1.934 1.312 1.00 0.00 O ATOM 342 CB LYS A 26 14.853 -3.182 4.060 1.00 0.00 C ATOM 343 CG LYS A 26 16.141 -3.894 4.450 1.00 0.00 C ATOM 344 CD LYS A 26 16.137 -4.152 5.956 1.00 0.00 C ATOM 345 CE LYS A 26 16.079 -2.817 6.710 1.00 0.00 C ATOM 346 NZ LYS A 26 16.890 -3.036 7.940 1.00 0.00 N ATOM 347 H LYS A 26 14.668 -0.578 3.405 1.00 0.00 H ATOM 348 HA LYS A 26 15.832 -3.052 2.168 1.00 0.00 H ATOM 349 1HB LYS A 26 14.638 -2.403 4.763 1.00 0.00 H ATOM 350 2HB LYS A 26 14.040 -3.894 4.058 1.00 0.00 H ATOM 351 1HG LYS A 26 16.208 -4.836 3.922 1.00 0.00 H ATOM 352 2HG LYS A 26 16.983 -3.278 4.191 1.00 0.00 H ATOM 353 1HD LYS A 26 15.272 -4.747 6.208 1.00 0.00 H ATOM 354 2HD LYS A 26 17.035 -4.682 6.233 1.00 0.00 H ATOM 355 1HE LYS A 26 16.508 -2.024 6.111 1.00 0.00 H ATOM 356 2HE LYS A 26 15.061 -2.580 6.978 1.00 0.00 H ATOM 357 1HZ LYS A 26 17.859 -2.691 7.784 1.00 0.00 H ATOM 358 2HZ LYS A 26 16.915 -4.052 8.163 1.00 0.00 H ATOM 359 3HZ LYS A 26 16.464 -2.516 8.734 1.00 0.00 H ATOM 360 N TYR A 27 13.305 -4.053 1.898 1.00 0.00 N ATOM 361 CA TYR A 27 12.058 -4.456 1.181 1.00 0.00 C ATOM 362 C TYR A 27 11.099 -5.139 2.162 1.00 0.00 C ATOM 363 O TYR A 27 11.519 -5.891 3.019 1.00 0.00 O ATOM 364 CB TYR A 27 12.518 -5.452 0.114 1.00 0.00 C ATOM 365 CG TYR A 27 13.720 -4.902 -0.623 1.00 0.00 C ATOM 366 CD1 TYR A 27 13.831 -3.526 -0.849 1.00 0.00 C ATOM 367 CD2 TYR A 27 14.718 -5.767 -1.084 1.00 0.00 C ATOM 368 CE1 TYR A 27 14.938 -3.013 -1.538 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.827 -5.254 -1.772 1.00 0.00 C ATOM 370 CZ TYR A 27 15.935 -3.879 -1.999 1.00 0.00 C ATOM 371 OH TYR A 27 17.026 -3.376 -2.679 1.00 0.00 O ATOM 372 H TYR A 27 13.823 -4.722 2.399 1.00 0.00 H ATOM 373 HA TYR A 27 11.589 -3.602 0.718 1.00 0.00 H ATOM 374 1HB TYR A 27 12.785 -6.386 0.587 1.00 0.00 H ATOM 375 2HB TYR A 27 11.715 -5.622 -0.588 1.00 0.00 H ATOM 376 HD1 TYR A 27 13.063 -2.863 -0.494 1.00 0.00 H ATOM 377 HD2 TYR A 27 14.635 -6.829 -0.909 1.00 0.00 H ATOM 378 HE1 TYR A 27 15.022 -1.952 -1.711 1.00 0.00 H ATOM 379 HE2 TYR A 27 16.598 -5.920 -2.131 1.00 0.00 H ATOM 380 HH TYR A 27 17.306 -2.570 -2.238 1.00 0.00 H ATOM 381 N ILE A 28 9.821 -4.885 2.056 1.00 0.00 N ATOM 382 CA ILE A 28 8.868 -5.528 3.008 1.00 0.00 C ATOM 383 C ILE A 28 7.446 -5.589 2.430 1.00 0.00 C ATOM 384 O ILE A 28 7.112 -4.901 1.486 1.00 0.00 O ATOM 385 CB ILE A 28 8.909 -4.624 4.236 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.747 -3.170 3.789 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.256 -4.792 4.944 1.00 0.00 C ATOM 388 CD1 ILE A 28 8.800 -2.253 5.008 1.00 0.00 C ATOM 389 H ILE A 28 9.492 -4.271 1.369 1.00 0.00 H ATOM 390 HA ILE A 28 9.209 -6.516 3.272 1.00 0.00 H ATOM 391 HB ILE A 28 8.108 -4.889 4.911 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.546 -2.912 3.109 1.00 0.00 H ATOM 393 2HG1 ILE A 28 7.797 -3.049 3.291 1.00 0.00 H ATOM 394 1HG2 ILE A 28 11.032 -4.312 4.363 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.481 -5.845 5.042 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.208 -4.341 5.924 1.00 0.00 H ATOM 397 1HD1 ILE A 28 9.815 -1.919 5.161 1.00 0.00 H ATOM 398 2HD1 ILE A 28 8.463 -2.794 5.879 1.00 0.00 H ATOM 399 3HD1 ILE A 28 8.161 -1.400 4.844 1.00 0.00 H ATOM 400 N THR A 29 6.613 -6.417 3.005 1.00 0.00 N ATOM 401 CA THR A 29 5.203 -6.555 2.524 1.00 0.00 C ATOM 402 C THR A 29 4.241 -5.917 3.526 1.00 0.00 C ATOM 403 O THR A 29 4.171 -6.315 4.672 1.00 0.00 O ATOM 404 CB THR A 29 4.968 -8.062 2.461 1.00 0.00 C ATOM 405 OG1 THR A 29 5.979 -8.665 1.665 1.00 0.00 O ATOM 406 CG2 THR A 29 3.596 -8.343 1.848 1.00 0.00 C ATOM 407 H THR A 29 6.918 -6.956 3.764 1.00 0.00 H ATOM 408 HA THR A 29 5.075 -6.119 1.542 1.00 0.00 H ATOM 409 HB THR A 29 5.002 -8.473 3.461 1.00 0.00 H ATOM 410 HG1 THR A 29 6.565 -9.152 2.247 1.00 0.00 H ATOM 411 1HG2 THR A 29 3.529 -9.386 1.573 1.00 0.00 H ATOM 412 2HG2 THR A 29 3.463 -7.730 0.967 1.00 0.00 H ATOM 413 3HG2 THR A 29 2.825 -8.111 2.567 1.00 0.00 H ATOM 414 N MET A 30 3.495 -4.939 3.104 1.00 0.00 N ATOM 415 CA MET A 30 2.531 -4.287 4.034 1.00 0.00 C ATOM 416 C MET A 30 1.133 -4.304 3.416 1.00 0.00 C ATOM 417 O MET A 30 0.961 -4.013 2.251 1.00 0.00 O ATOM 418 CB MET A 30 3.034 -2.851 4.185 1.00 0.00 C ATOM 419 CG MET A 30 4.553 -2.854 4.373 1.00 0.00 C ATOM 420 SD MET A 30 5.068 -1.304 5.153 1.00 0.00 S ATOM 421 CE MET A 30 4.660 -1.761 6.855 1.00 0.00 C ATOM 422 H MET A 30 3.561 -4.636 2.173 1.00 0.00 H ATOM 423 HA MET A 30 2.531 -4.783 4.991 1.00 0.00 H ATOM 424 1HB MET A 30 2.782 -2.288 3.297 1.00 0.00 H ATOM 425 2HB MET A 30 2.567 -2.395 5.043 1.00 0.00 H ATOM 426 1HG MET A 30 4.837 -3.684 5.001 1.00 0.00 H ATOM 427 2HG MET A 30 5.034 -2.948 3.411 1.00 0.00 H ATOM 428 1HE MET A 30 5.243 -2.624 7.144 1.00 0.00 H ATOM 429 2HE MET A 30 3.610 -1.997 6.924 1.00 0.00 H ATOM 430 3HE MET A 30 4.884 -0.932 7.514 1.00 0.00 H ATOM 431 N PHE A 31 0.133 -4.636 4.183 1.00 0.00 N ATOM 432 CA PHE A 31 -1.248 -4.662 3.625 1.00 0.00 C ATOM 433 C PHE A 31 -1.843 -3.253 3.658 1.00 0.00 C ATOM 434 O PHE A 31 -1.294 -2.355 4.266 1.00 0.00 O ATOM 435 CB PHE A 31 -2.035 -5.602 4.541 1.00 0.00 C ATOM 436 CG PHE A 31 -1.533 -7.019 4.376 1.00 0.00 C ATOM 437 CD1 PHE A 31 -2.275 -7.944 3.630 1.00 0.00 C ATOM 438 CD2 PHE A 31 -0.330 -7.411 4.977 1.00 0.00 C ATOM 439 CE1 PHE A 31 -1.815 -9.257 3.486 1.00 0.00 C ATOM 440 CE2 PHE A 31 0.131 -8.726 4.831 1.00 0.00 C ATOM 441 CZ PHE A 31 -0.612 -9.649 4.085 1.00 0.00 C ATOM 442 H PHE A 31 0.289 -4.864 5.123 1.00 0.00 H ATOM 443 HA PHE A 31 -1.241 -5.047 2.617 1.00 0.00 H ATOM 444 1HB PHE A 31 -1.908 -5.293 5.568 1.00 0.00 H ATOM 445 2HB PHE A 31 -3.082 -5.562 4.280 1.00 0.00 H ATOM 446 HD1 PHE A 31 -3.199 -7.646 3.162 1.00 0.00 H ATOM 447 HD2 PHE A 31 0.244 -6.700 5.552 1.00 0.00 H ATOM 448 HE1 PHE A 31 -2.391 -9.969 2.914 1.00 0.00 H ATOM 449 HE2 PHE A 31 1.058 -9.028 5.292 1.00 0.00 H ATOM 450 HZ PHE A 31 -0.258 -10.663 3.974 1.00 0.00 H ATOM 451 N GLY A 32 -2.953 -3.043 3.008 1.00 0.00 N ATOM 452 CA GLY A 32 -3.561 -1.684 3.011 1.00 0.00 C ATOM 453 C GLY A 32 -4.973 -1.740 2.427 1.00 0.00 C ATOM 454 O GLY A 32 -5.211 -2.349 1.402 1.00 0.00 O ATOM 455 H GLY A 32 -3.384 -3.776 2.518 1.00 0.00 H ATOM 456 1HA GLY A 32 -3.606 -1.314 4.026 1.00 0.00 H ATOM 457 2HA GLY A 32 -2.955 -1.021 2.414 1.00 0.00 H ATOM 458 N MET A 33 -5.911 -1.104 3.074 1.00 0.00 N ATOM 459 CA MET A 33 -7.314 -1.111 2.562 1.00 0.00 C ATOM 460 C MET A 33 -7.517 0.039 1.576 1.00 0.00 C ATOM 461 O MET A 33 -8.627 0.401 1.243 1.00 0.00 O ATOM 462 CB MET A 33 -8.182 -0.905 3.801 1.00 0.00 C ATOM 463 CG MET A 33 -8.019 0.531 4.309 1.00 0.00 C ATOM 464 SD MET A 33 -9.299 0.889 5.538 1.00 0.00 S ATOM 465 CE MET A 33 -10.155 2.185 4.607 1.00 0.00 C ATOM 466 H MET A 33 -5.693 -0.619 3.900 1.00 0.00 H ATOM 467 HA MET A 33 -7.544 -2.058 2.098 1.00 0.00 H ATOM 468 1HB MET A 33 -9.214 -1.085 3.549 1.00 0.00 H ATOM 469 2HB MET A 33 -7.872 -1.592 4.571 1.00 0.00 H ATOM 470 1HG MET A 33 -7.046 0.644 4.761 1.00 0.00 H ATOM 471 2HG MET A 33 -8.114 1.219 3.482 1.00 0.00 H ATOM 472 1HE MET A 33 -10.017 3.137 5.104 1.00 0.00 H ATOM 473 2HE MET A 33 -11.209 1.959 4.559 1.00 0.00 H ATOM 474 3HE MET A 33 -9.752 2.234 3.605 1.00 0.00 H ATOM 475 N LEU A 34 -6.446 0.619 1.120 1.00 0.00 N ATOM 476 CA LEU A 34 -6.542 1.754 0.167 1.00 0.00 C ATOM 477 C LEU A 34 -7.534 2.807 0.659 1.00 0.00 C ATOM 478 O LEU A 34 -8.733 2.620 0.625 1.00 0.00 O ATOM 479 CB LEU A 34 -7.002 1.153 -1.153 1.00 0.00 C ATOM 480 CG LEU A 34 -6.215 1.847 -2.260 1.00 0.00 C ATOM 481 CD1 LEU A 34 -5.336 0.835 -2.996 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.180 2.507 -3.250 1.00 0.00 C ATOM 483 H LEU A 34 -5.569 0.310 1.412 1.00 0.00 H ATOM 484 HA LEU A 34 -5.572 2.201 0.030 1.00 0.00 H ATOM 485 1HB LEU A 34 -6.801 0.091 -1.163 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.057 1.331 -1.292 1.00 0.00 H ATOM 487 HG LEU A 34 -5.588 2.603 -1.806 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -5.625 0.794 -4.036 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -5.455 -0.141 -2.550 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -4.303 1.140 -2.924 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -8.118 1.972 -3.253 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -6.751 2.484 -4.240 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -7.352 3.532 -2.956 1.00 0.00 H ATOM 494 N VAL A 35 -7.034 3.925 1.101 1.00 0.00 N ATOM 495 CA VAL A 35 -7.938 5.006 1.582 1.00 0.00 C ATOM 496 C VAL A 35 -8.184 6.002 0.451 1.00 0.00 C ATOM 497 O VAL A 35 -9.249 6.572 0.333 1.00 0.00 O ATOM 498 CB VAL A 35 -7.190 5.683 2.733 1.00 0.00 C ATOM 499 CG1 VAL A 35 -8.072 6.772 3.348 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.847 4.645 3.802 1.00 0.00 C ATOM 501 H VAL A 35 -6.062 4.057 1.103 1.00 0.00 H ATOM 502 HA VAL A 35 -8.869 4.592 1.936 1.00 0.00 H ATOM 503 HB VAL A 35 -6.283 6.130 2.357 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -8.519 7.362 2.561 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -7.470 7.410 3.977 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -8.851 6.314 3.940 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -5.984 4.977 4.359 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -6.630 3.700 3.329 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -7.686 4.529 4.473 1.00 0.00 H ATOM 510 N SER A 36 -7.202 6.212 -0.383 1.00 0.00 N ATOM 511 CA SER A 36 -7.381 7.175 -1.508 1.00 0.00 C ATOM 512 C SER A 36 -6.250 7.023 -2.527 1.00 0.00 C ATOM 513 O SER A 36 -5.237 6.407 -2.260 1.00 0.00 O ATOM 514 CB SER A 36 -7.332 8.554 -0.854 1.00 0.00 C ATOM 515 OG SER A 36 -8.500 8.746 -0.065 1.00 0.00 O ATOM 516 H SER A 36 -6.348 5.739 -0.268 1.00 0.00 H ATOM 517 HA SER A 36 -8.339 7.027 -1.982 1.00 0.00 H ATOM 518 1HB SER A 36 -6.463 8.621 -0.222 1.00 0.00 H ATOM 519 2HB SER A 36 -7.274 9.313 -1.623 1.00 0.00 H ATOM 520 HG SER A 36 -9.174 8.138 -0.375 1.00 0.00 H ATOM 521 N CYS A 37 -6.417 7.582 -3.696 1.00 0.00 N ATOM 522 CA CYS A 37 -5.354 7.474 -4.734 1.00 0.00 C ATOM 523 C CYS A 37 -5.252 8.782 -5.522 1.00 0.00 C ATOM 524 O CYS A 37 -6.237 9.308 -5.999 1.00 0.00 O ATOM 525 CB CYS A 37 -5.806 6.333 -5.646 1.00 0.00 C ATOM 526 SG CYS A 37 -7.363 6.783 -6.452 1.00 0.00 S ATOM 527 H CYS A 37 -7.242 8.074 -3.888 1.00 0.00 H ATOM 528 HA CYS A 37 -4.406 7.232 -4.280 1.00 0.00 H ATOM 529 1HB CYS A 37 -5.050 6.153 -6.397 1.00 0.00 H ATOM 530 2HB CYS A 37 -5.950 5.439 -5.059 1.00 0.00 H ATOM 531 HG CYS A 37 -7.724 5.993 -6.862 1.00 0.00 H ATOM 532 N SER A 38 -4.068 9.308 -5.664 1.00 0.00 N ATOM 533 CA SER A 38 -3.907 10.579 -6.426 1.00 0.00 C ATOM 534 C SER A 38 -3.236 10.299 -7.773 1.00 0.00 C ATOM 535 O SER A 38 -2.237 9.609 -7.850 1.00 0.00 O ATOM 536 CB SER A 38 -3.015 11.457 -5.551 1.00 0.00 C ATOM 537 OG SER A 38 -2.027 12.076 -6.363 1.00 0.00 O ATOM 538 H SER A 38 -3.285 8.866 -5.275 1.00 0.00 H ATOM 539 HA SER A 38 -4.864 11.053 -6.572 1.00 0.00 H ATOM 540 1HB SER A 38 -3.611 12.220 -5.077 1.00 0.00 H ATOM 541 2HB SER A 38 -2.544 10.849 -4.791 1.00 0.00 H ATOM 542 HG SER A 38 -1.511 12.663 -5.806 1.00 0.00 H ATOM 543 N PHE A 39 -3.776 10.826 -8.836 1.00 0.00 N ATOM 544 CA PHE A 39 -3.171 10.588 -10.177 1.00 0.00 C ATOM 545 C PHE A 39 -2.346 11.804 -10.614 1.00 0.00 C ATOM 546 O PHE A 39 -1.650 11.769 -11.609 1.00 0.00 O ATOM 547 CB PHE A 39 -4.361 10.379 -11.113 1.00 0.00 C ATOM 548 CG PHE A 39 -5.306 9.364 -10.511 1.00 0.00 C ATOM 549 CD1 PHE A 39 -6.258 9.766 -9.565 1.00 0.00 C ATOM 550 CD2 PHE A 39 -5.233 8.021 -10.900 1.00 0.00 C ATOM 551 CE1 PHE A 39 -7.135 8.825 -9.009 1.00 0.00 C ATOM 552 CE2 PHE A 39 -6.109 7.080 -10.343 1.00 0.00 C ATOM 553 CZ PHE A 39 -7.059 7.484 -9.398 1.00 0.00 C ATOM 554 H PHE A 39 -4.582 11.378 -8.753 1.00 0.00 H ATOM 555 HA PHE A 39 -2.556 9.702 -10.161 1.00 0.00 H ATOM 556 1HB PHE A 39 -4.878 11.318 -11.251 1.00 0.00 H ATOM 557 2HB PHE A 39 -4.009 10.019 -12.068 1.00 0.00 H ATOM 558 HD1 PHE A 39 -6.316 10.803 -9.264 1.00 0.00 H ATOM 559 HD2 PHE A 39 -4.499 7.709 -11.630 1.00 0.00 H ATOM 560 HE1 PHE A 39 -7.867 9.137 -8.279 1.00 0.00 H ATOM 561 HE2 PHE A 39 -6.051 6.044 -10.642 1.00 0.00 H ATOM 562 HZ PHE A 39 -7.736 6.758 -8.970 1.00 0.00 H ATOM 563 N ASP A 40 -2.421 12.878 -9.877 1.00 0.00 N ATOM 564 CA ASP A 40 -1.644 14.098 -10.246 1.00 0.00 C ATOM 565 C ASP A 40 -0.170 13.749 -10.480 1.00 0.00 C ATOM 566 O ASP A 40 0.335 13.860 -11.579 1.00 0.00 O ATOM 567 CB ASP A 40 -1.792 15.034 -9.047 1.00 0.00 C ATOM 568 CG ASP A 40 -1.041 16.339 -9.320 1.00 0.00 C ATOM 569 OD1 ASP A 40 -1.102 17.221 -8.479 1.00 0.00 O ATOM 570 OD2 ASP A 40 -0.418 16.433 -10.364 1.00 0.00 O ATOM 571 H ASP A 40 -2.989 12.885 -9.079 1.00 0.00 H ATOM 572 HA ASP A 40 -2.064 14.559 -11.126 1.00 0.00 H ATOM 573 1HB ASP A 40 -2.839 15.247 -8.886 1.00 0.00 H ATOM 574 2HB ASP A 40 -1.381 14.560 -8.169 1.00 0.00 H ATOM 575 N LYS A 41 0.527 13.331 -9.457 1.00 0.00 N ATOM 576 CA LYS A 41 1.969 12.983 -9.630 1.00 0.00 C ATOM 577 C LYS A 41 2.160 12.088 -10.857 1.00 0.00 C ATOM 578 O LYS A 41 1.622 11.002 -10.923 1.00 0.00 O ATOM 579 CB LYS A 41 2.356 12.228 -8.360 1.00 0.00 C ATOM 580 CG LYS A 41 2.820 13.222 -7.296 1.00 0.00 C ATOM 581 CD LYS A 41 4.084 13.935 -7.779 1.00 0.00 C ATOM 582 CE LYS A 41 5.122 13.937 -6.655 1.00 0.00 C ATOM 583 NZ LYS A 41 6.204 14.850 -7.121 1.00 0.00 N ATOM 584 H LYS A 41 0.106 13.250 -8.576 1.00 0.00 H ATOM 585 HA LYS A 41 2.562 13.880 -9.717 1.00 0.00 H ATOM 586 1HB LYS A 41 1.502 11.677 -7.994 1.00 0.00 H ATOM 587 2HB LYS A 41 3.160 11.541 -8.581 1.00 0.00 H ATOM 588 1HG LYS A 41 2.040 13.948 -7.120 1.00 0.00 H ATOM 589 2HG LYS A 41 3.035 12.693 -6.381 1.00 0.00 H ATOM 590 1HD LYS A 41 4.484 13.418 -8.641 1.00 0.00 H ATOM 591 2HD LYS A 41 3.845 14.953 -8.048 1.00 0.00 H ATOM 592 1HE LYS A 41 4.680 14.309 -5.739 1.00 0.00 H ATOM 593 2HE LYS A 41 5.515 12.943 -6.504 1.00 0.00 H ATOM 594 1HZ LYS A 41 6.130 15.758 -6.621 1.00 0.00 H ATOM 595 2HZ LYS A 41 6.109 15.008 -8.145 1.00 0.00 H ATOM 596 3HZ LYS A 41 7.129 14.421 -6.920 1.00 0.00 H ATOM 597 N PRO A 42 2.928 12.579 -11.790 1.00 0.00 N ATOM 598 CA PRO A 42 3.200 11.817 -13.030 1.00 0.00 C ATOM 599 C PRO A 42 4.166 10.662 -12.752 1.00 0.00 C ATOM 600 O PRO A 42 4.362 9.795 -13.579 1.00 0.00 O ATOM 601 CB PRO A 42 3.844 12.842 -13.949 1.00 0.00 C ATOM 602 CG PRO A 42 4.446 13.846 -13.029 1.00 0.00 C ATOM 603 CD PRO A 42 3.605 13.875 -11.782 1.00 0.00 C ATOM 604 HA PRO A 42 2.291 11.463 -13.465 1.00 0.00 H ATOM 605 1HB PRO A 42 4.608 12.375 -14.555 1.00 0.00 H ATOM 606 2HB PRO A 42 3.099 13.312 -14.572 1.00 0.00 H ATOM 607 1HG PRO A 42 5.453 13.550 -12.785 1.00 0.00 H ATOM 608 2HG PRO A 42 4.443 14.815 -13.492 1.00 0.00 H ATOM 609 1HD PRO A 42 4.231 13.975 -10.906 1.00 0.00 H ATOM 610 2HD PRO A 42 2.882 14.675 -11.829 1.00 0.00 H ATOM 611 N ALA A 43 4.779 10.649 -11.598 1.00 0.00 N ATOM 612 CA ALA A 43 5.740 9.552 -11.279 1.00 0.00 C ATOM 613 C ALA A 43 5.000 8.305 -10.809 1.00 0.00 C ATOM 614 O ALA A 43 5.564 7.234 -10.714 1.00 0.00 O ATOM 615 CB ALA A 43 6.621 10.102 -10.157 1.00 0.00 C ATOM 616 H ALA A 43 4.613 11.361 -10.946 1.00 0.00 H ATOM 617 HA ALA A 43 6.338 9.325 -12.138 1.00 0.00 H ATOM 618 1HB ALA A 43 6.686 11.177 -10.243 1.00 0.00 H ATOM 619 2HB ALA A 43 7.610 9.674 -10.232 1.00 0.00 H ATOM 620 3HB ALA A 43 6.189 9.843 -9.201 1.00 0.00 H ATOM 621 N PHE A 44 3.744 8.441 -10.516 1.00 0.00 N ATOM 622 CA PHE A 44 2.946 7.268 -10.046 1.00 0.00 C ATOM 623 C PHE A 44 1.599 7.738 -9.489 1.00 0.00 C ATOM 624 O PHE A 44 1.220 8.881 -9.645 1.00 0.00 O ATOM 625 CB PHE A 44 3.787 6.618 -8.935 1.00 0.00 C ATOM 626 CG PHE A 44 4.437 7.689 -8.073 1.00 0.00 C ATOM 627 CD1 PHE A 44 3.660 8.724 -7.528 1.00 0.00 C ATOM 628 CD2 PHE A 44 5.817 7.656 -7.820 1.00 0.00 C ATOM 629 CE1 PHE A 44 4.259 9.712 -6.739 1.00 0.00 C ATOM 630 CE2 PHE A 44 6.410 8.644 -7.031 1.00 0.00 C ATOM 631 CZ PHE A 44 5.633 9.673 -6.492 1.00 0.00 C ATOM 632 H PHE A 44 3.324 9.318 -10.606 1.00 0.00 H ATOM 633 HA PHE A 44 2.797 6.567 -10.851 1.00 0.00 H ATOM 634 1HB PHE A 44 3.148 6.003 -8.319 1.00 0.00 H ATOM 635 2HB PHE A 44 4.552 6.000 -9.384 1.00 0.00 H ATOM 636 HD1 PHE A 44 2.599 8.758 -7.713 1.00 0.00 H ATOM 637 HD2 PHE A 44 6.426 6.865 -8.224 1.00 0.00 H ATOM 638 HE1 PHE A 44 3.657 10.507 -6.321 1.00 0.00 H ATOM 639 HE2 PHE A 44 7.470 8.614 -6.843 1.00 0.00 H ATOM 640 HZ PHE A 44 6.095 10.436 -5.884 1.00 0.00 H ATOM 641 N ILE A 45 0.878 6.871 -8.830 1.00 0.00 N ATOM 642 CA ILE A 45 -0.435 7.281 -8.251 1.00 0.00 C ATOM 643 C ILE A 45 -0.356 7.256 -6.721 1.00 0.00 C ATOM 644 O ILE A 45 -0.434 6.213 -6.102 1.00 0.00 O ATOM 645 CB ILE A 45 -1.447 6.253 -8.768 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.859 6.625 -10.194 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.688 6.253 -7.870 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.897 5.981 -11.193 1.00 0.00 C ATOM 649 H ILE A 45 1.205 5.955 -8.705 1.00 0.00 H ATOM 650 HA ILE A 45 -0.703 8.267 -8.597 1.00 0.00 H ATOM 651 HB ILE A 45 -0.999 5.270 -8.765 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.863 6.272 -10.382 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.827 7.699 -10.308 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -3.147 7.231 -7.894 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -2.397 6.017 -6.858 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -3.391 5.515 -8.226 1.00 0.00 H ATOM 657 1HD1 ILE A 45 0.105 6.346 -11.014 1.00 0.00 H ATOM 658 2HD1 ILE A 45 -1.199 6.236 -12.198 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -0.916 4.908 -11.072 1.00 0.00 H ATOM 660 N SER A 46 -0.193 8.398 -6.110 1.00 0.00 N ATOM 661 CA SER A 46 -0.098 8.449 -4.621 1.00 0.00 C ATOM 662 C SER A 46 -1.181 7.578 -3.976 1.00 0.00 C ATOM 663 O SER A 46 -2.361 7.824 -4.125 1.00 0.00 O ATOM 664 CB SER A 46 -0.308 9.921 -4.254 1.00 0.00 C ATOM 665 OG SER A 46 -0.353 10.706 -5.440 1.00 0.00 O ATOM 666 H SER A 46 -0.126 9.224 -6.631 1.00 0.00 H ATOM 667 HA SER A 46 0.879 8.129 -4.296 1.00 0.00 H ATOM 668 1HB SER A 46 -1.238 10.031 -3.722 1.00 0.00 H ATOM 669 2HB SER A 46 0.505 10.252 -3.622 1.00 0.00 H ATOM 670 HG SER A 46 0.461 11.213 -5.492 1.00 0.00 H ATOM 671 N PHE A 47 -0.785 6.568 -3.251 1.00 0.00 N ATOM 672 CA PHE A 47 -1.788 5.687 -2.585 1.00 0.00 C ATOM 673 C PHE A 47 -1.601 5.741 -1.065 1.00 0.00 C ATOM 674 O PHE A 47 -0.533 5.474 -0.552 1.00 0.00 O ATOM 675 CB PHE A 47 -1.500 4.281 -3.114 1.00 0.00 C ATOM 676 CG PHE A 47 -2.336 4.020 -4.347 1.00 0.00 C ATOM 677 CD1 PHE A 47 -1.722 3.920 -5.602 1.00 0.00 C ATOM 678 CD2 PHE A 47 -3.724 3.881 -4.234 1.00 0.00 C ATOM 679 CE1 PHE A 47 -2.498 3.681 -6.743 1.00 0.00 C ATOM 680 CE2 PHE A 47 -4.499 3.641 -5.376 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.886 3.542 -6.630 1.00 0.00 C ATOM 682 H PHE A 47 0.173 6.392 -3.136 1.00 0.00 H ATOM 683 HA PHE A 47 -2.789 5.985 -2.853 1.00 0.00 H ATOM 684 1HB PHE A 47 -0.453 4.197 -3.365 1.00 0.00 H ATOM 685 2HB PHE A 47 -1.746 3.554 -2.355 1.00 0.00 H ATOM 686 HD1 PHE A 47 -0.650 4.026 -5.690 1.00 0.00 H ATOM 687 HD2 PHE A 47 -4.198 3.958 -3.265 1.00 0.00 H ATOM 688 HE1 PHE A 47 -2.024 3.603 -7.711 1.00 0.00 H ATOM 689 HE2 PHE A 47 -5.570 3.534 -5.289 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.484 3.356 -7.510 1.00 0.00 H ATOM 691 N VAL A 48 -2.630 6.084 -0.339 1.00 0.00 N ATOM 692 CA VAL A 48 -2.505 6.155 1.146 1.00 0.00 C ATOM 693 C VAL A 48 -3.446 5.144 1.798 1.00 0.00 C ATOM 694 O VAL A 48 -4.639 5.136 1.557 1.00 0.00 O ATOM 695 CB VAL A 48 -2.903 7.589 1.514 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.314 7.655 2.988 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.709 8.517 1.284 1.00 0.00 C ATOM 698 H VAL A 48 -3.486 6.296 -0.768 1.00 0.00 H ATOM 699 HA VAL A 48 -1.486 5.965 1.455 1.00 0.00 H ATOM 700 HB VAL A 48 -3.731 7.903 0.894 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -2.873 6.826 3.521 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -4.390 7.599 3.065 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -2.970 8.584 3.418 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.388 8.445 0.256 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -0.898 8.228 1.935 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -1.998 9.536 1.499 1.00 0.00 H ATOM 707 N PHE A 49 -2.908 4.293 2.621 1.00 0.00 N ATOM 708 CA PHE A 49 -3.737 3.277 3.308 1.00 0.00 C ATOM 709 C PHE A 49 -2.954 2.692 4.482 1.00 0.00 C ATOM 710 O PHE A 49 -1.863 3.130 4.791 1.00 0.00 O ATOM 711 CB PHE A 49 -4.065 2.220 2.265 1.00 0.00 C ATOM 712 CG PHE A 49 -2.816 1.788 1.554 1.00 0.00 C ATOM 713 CD1 PHE A 49 -1.863 1.035 2.236 1.00 0.00 C ATOM 714 CD2 PHE A 49 -2.618 2.127 0.212 1.00 0.00 C ATOM 715 CE1 PHE A 49 -0.709 0.615 1.581 1.00 0.00 C ATOM 716 CE2 PHE A 49 -1.457 1.710 -0.448 1.00 0.00 C ATOM 717 CZ PHE A 49 -0.501 0.951 0.234 1.00 0.00 C ATOM 718 H PHE A 49 -1.947 4.325 2.791 1.00 0.00 H ATOM 719 HA PHE A 49 -4.648 3.728 3.667 1.00 0.00 H ATOM 720 1HB PHE A 49 -4.509 1.370 2.751 1.00 0.00 H ATOM 721 2HB PHE A 49 -4.760 2.631 1.554 1.00 0.00 H ATOM 722 HD1 PHE A 49 -2.021 0.776 3.271 1.00 0.00 H ATOM 723 HD2 PHE A 49 -3.358 2.713 -0.313 1.00 0.00 H ATOM 724 HE1 PHE A 49 0.020 0.033 2.116 1.00 0.00 H ATOM 725 HE2 PHE A 49 -1.301 1.969 -1.482 1.00 0.00 H ATOM 726 HZ PHE A 49 0.394 0.624 -0.280 1.00 0.00 H ATOM 727 N SER A 50 -3.509 1.733 5.156 1.00 0.00 N ATOM 728 CA SER A 50 -2.807 1.151 6.332 1.00 0.00 C ATOM 729 C SER A 50 -3.412 -0.204 6.706 1.00 0.00 C ATOM 730 O SER A 50 -4.313 -0.697 6.052 1.00 0.00 O ATOM 731 CB SER A 50 -3.051 2.158 7.454 1.00 0.00 C ATOM 732 OG SER A 50 -4.208 1.772 8.184 1.00 0.00 O ATOM 733 H SER A 50 -4.389 1.402 4.897 1.00 0.00 H ATOM 734 HA SER A 50 -1.748 1.066 6.138 1.00 0.00 H ATOM 735 1HB SER A 50 -2.203 2.178 8.117 1.00 0.00 H ATOM 736 2HB SER A 50 -3.197 3.142 7.027 1.00 0.00 H ATOM 737 HG SER A 50 -3.923 1.274 8.954 1.00 0.00 H ATOM 738 N ASP A 51 -2.927 -0.802 7.763 1.00 0.00 N ATOM 739 CA ASP A 51 -3.472 -2.120 8.198 1.00 0.00 C ATOM 740 C ASP A 51 -4.012 -2.023 9.630 1.00 0.00 C ATOM 741 O ASP A 51 -5.202 -1.916 9.848 1.00 0.00 O ATOM 742 CB ASP A 51 -2.286 -3.082 8.141 1.00 0.00 C ATOM 743 CG ASP A 51 -2.703 -4.438 8.713 1.00 0.00 C ATOM 744 OD1 ASP A 51 -3.207 -4.460 9.823 1.00 0.00 O ATOM 745 OD2 ASP A 51 -2.512 -5.429 8.029 1.00 0.00 O ATOM 746 H ASP A 51 -2.206 -0.380 8.275 1.00 0.00 H ATOM 747 HA ASP A 51 -4.247 -2.449 7.523 1.00 0.00 H ATOM 748 1HB ASP A 51 -1.971 -3.204 7.115 1.00 0.00 H ATOM 749 2HB ASP A 51 -1.471 -2.683 8.725 1.00 0.00 H ATOM 750 N PHE A 52 -3.145 -2.062 10.606 1.00 0.00 N ATOM 751 CA PHE A 52 -3.607 -1.974 12.022 1.00 0.00 C ATOM 752 C PHE A 52 -2.417 -2.145 12.971 1.00 0.00 C ATOM 753 O PHE A 52 -2.137 -3.230 13.442 1.00 0.00 O ATOM 754 CB PHE A 52 -4.604 -3.126 12.186 1.00 0.00 C ATOM 755 CG PHE A 52 -4.785 -3.441 13.654 1.00 0.00 C ATOM 756 CD1 PHE A 52 -4.720 -2.414 14.602 1.00 0.00 C ATOM 757 CD2 PHE A 52 -5.013 -4.761 14.065 1.00 0.00 C ATOM 758 CE1 PHE A 52 -4.883 -2.705 15.962 1.00 0.00 C ATOM 759 CE2 PHE A 52 -5.176 -5.052 15.424 1.00 0.00 C ATOM 760 CZ PHE A 52 -5.110 -4.024 16.373 1.00 0.00 C ATOM 761 H PHE A 52 -2.190 -2.152 10.409 1.00 0.00 H ATOM 762 HA PHE A 52 -4.100 -1.032 12.200 1.00 0.00 H ATOM 763 1HB PHE A 52 -5.555 -2.841 11.761 1.00 0.00 H ATOM 764 2HB PHE A 52 -4.229 -4.001 11.675 1.00 0.00 H ATOM 765 HD1 PHE A 52 -4.545 -1.397 14.286 1.00 0.00 H ATOM 766 HD2 PHE A 52 -5.063 -5.553 13.333 1.00 0.00 H ATOM 767 HE1 PHE A 52 -4.833 -1.912 16.694 1.00 0.00 H ATOM 768 HE2 PHE A 52 -5.352 -6.069 15.741 1.00 0.00 H ATOM 769 HZ PHE A 52 -5.236 -4.248 17.422 1.00 0.00 H ATOM 770 N THR A 53 -1.712 -1.083 13.251 1.00 0.00 N ATOM 771 CA THR A 53 -0.539 -1.191 14.163 1.00 0.00 C ATOM 772 C THR A 53 -0.007 0.201 14.507 1.00 0.00 C ATOM 773 O THR A 53 -0.723 1.180 14.447 1.00 0.00 O ATOM 774 CB THR A 53 0.503 -1.988 13.375 1.00 0.00 C ATOM 775 OG1 THR A 53 0.015 -2.245 12.065 1.00 0.00 O ATOM 776 CG2 THR A 53 0.771 -3.311 14.087 1.00 0.00 C ATOM 777 H THR A 53 -1.948 -0.220 12.858 1.00 0.00 H ATOM 778 HA THR A 53 -0.807 -1.725 15.060 1.00 0.00 H ATOM 779 HB THR A 53 1.421 -1.423 13.314 1.00 0.00 H ATOM 780 HG1 THR A 53 -0.458 -3.082 12.083 1.00 0.00 H ATOM 781 1HG2 THR A 53 1.746 -3.281 14.548 1.00 0.00 H ATOM 782 2HG2 THR A 53 0.735 -4.119 13.371 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.017 -3.468 14.845 1.00 0.00 H ATOM 784 N LYS A 54 1.241 0.298 14.873 1.00 0.00 N ATOM 785 CA LYS A 54 1.811 1.630 15.224 1.00 0.00 C ATOM 786 C LYS A 54 3.156 1.830 14.520 1.00 0.00 C ATOM 787 O LYS A 54 4.119 1.139 14.790 1.00 0.00 O ATOM 788 CB LYS A 54 1.994 1.595 16.742 1.00 0.00 C ATOM 789 CG LYS A 54 2.891 0.416 17.125 1.00 0.00 C ATOM 790 CD LYS A 54 2.862 0.227 18.644 1.00 0.00 C ATOM 791 CE LYS A 54 4.093 0.889 19.267 1.00 0.00 C ATOM 792 NZ LYS A 54 3.665 1.269 20.643 1.00 0.00 N ATOM 793 H LYS A 54 1.803 -0.503 14.917 1.00 0.00 H ATOM 794 HA LYS A 54 1.125 2.416 14.954 1.00 0.00 H ATOM 795 1HB LYS A 54 2.450 2.517 17.071 1.00 0.00 H ATOM 796 2HB LYS A 54 1.032 1.480 17.216 1.00 0.00 H ATOM 797 1HG LYS A 54 2.532 -0.481 16.642 1.00 0.00 H ATOM 798 2HG LYS A 54 3.903 0.616 16.809 1.00 0.00 H ATOM 799 1HD LYS A 54 1.966 0.680 19.044 1.00 0.00 H ATOM 800 2HD LYS A 54 2.866 -0.827 18.876 1.00 0.00 H ATOM 801 1HE LYS A 54 4.917 0.188 19.306 1.00 0.00 H ATOM 802 2HE LYS A 54 4.372 1.769 18.711 1.00 0.00 H ATOM 803 1HZ LYS A 54 2.756 1.771 20.596 1.00 0.00 H ATOM 804 2HZ LYS A 54 4.383 1.891 21.069 1.00 0.00 H ATOM 805 3HZ LYS A 54 3.558 0.414 21.223 1.00 0.00 H ATOM 806 N ASN A 55 3.225 2.765 13.613 1.00 0.00 N ATOM 807 CA ASN A 55 4.503 3.008 12.885 1.00 0.00 C ATOM 808 C ASN A 55 5.483 3.779 13.774 1.00 0.00 C ATOM 809 O ASN A 55 5.091 4.575 14.603 1.00 0.00 O ATOM 810 CB ASN A 55 4.106 3.847 11.668 1.00 0.00 C ATOM 811 CG ASN A 55 5.355 4.442 11.012 1.00 0.00 C ATOM 812 OD1 ASN A 55 6.176 5.048 11.671 1.00 0.00 O ATOM 813 ND2 ASN A 55 5.531 4.299 9.727 1.00 0.00 N ATOM 814 H ASN A 55 2.434 3.306 13.408 1.00 0.00 H ATOM 815 HA ASN A 55 4.938 2.076 12.564 1.00 0.00 H ATOM 816 1HB ASN A 55 3.589 3.221 10.955 1.00 0.00 H ATOM 817 2HB ASN A 55 3.453 4.648 11.982 1.00 0.00 H ATOM 818 1HD2 ASN A 55 4.867 3.817 9.192 1.00 0.00 H ATOM 819 2HD2 ASN A 55 6.327 4.675 9.295 1.00 0.00 H ATOM 820 N ASP A 56 6.756 3.555 13.598 1.00 0.00 N ATOM 821 CA ASP A 56 7.762 4.283 14.423 1.00 0.00 C ATOM 822 C ASP A 56 8.619 5.167 13.518 1.00 0.00 C ATOM 823 O ASP A 56 9.345 6.027 13.977 1.00 0.00 O ATOM 824 CB ASP A 56 8.612 3.195 15.080 1.00 0.00 C ATOM 825 CG ASP A 56 8.604 3.388 16.598 1.00 0.00 C ATOM 826 OD1 ASP A 56 8.611 4.529 17.030 1.00 0.00 O ATOM 827 OD2 ASP A 56 8.592 2.392 17.302 1.00 0.00 O ATOM 828 H ASP A 56 7.053 2.913 12.917 1.00 0.00 H ATOM 829 HA ASP A 56 7.272 4.878 15.177 1.00 0.00 H ATOM 830 1HB ASP A 56 8.204 2.224 14.837 1.00 0.00 H ATOM 831 2HB ASP A 56 9.627 3.262 14.717 1.00 0.00 H ATOM 832 N ILE A 57 8.532 4.963 12.232 1.00 0.00 N ATOM 833 CA ILE A 57 9.321 5.779 11.287 1.00 0.00 C ATOM 834 C ILE A 57 8.642 7.116 11.069 1.00 0.00 C ATOM 835 O ILE A 57 7.513 7.337 11.459 1.00 0.00 O ATOM 836 CB ILE A 57 9.356 4.932 10.014 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.553 3.996 10.083 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.468 5.808 8.782 1.00 0.00 C ATOM 839 CD1 ILE A 57 10.742 3.297 8.735 1.00 0.00 C ATOM 840 H ILE A 57 7.940 4.272 11.882 1.00 0.00 H ATOM 841 HA ILE A 57 10.321 5.938 11.654 1.00 0.00 H ATOM 842 HB ILE A 57 8.453 4.361 9.942 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.435 4.574 10.320 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.387 3.257 10.851 1.00 0.00 H ATOM 845 1HG2 ILE A 57 8.545 6.349 8.658 1.00 0.00 H ATOM 846 2HG2 ILE A 57 9.644 5.190 7.916 1.00 0.00 H ATOM 847 3HG2 ILE A 57 10.283 6.502 8.904 1.00 0.00 H ATOM 848 1HD1 ILE A 57 11.257 2.360 8.885 1.00 0.00 H ATOM 849 2HD1 ILE A 57 11.323 3.928 8.080 1.00 0.00 H ATOM 850 3HD1 ILE A 57 9.775 3.109 8.290 1.00 0.00 H ATOM 851 N VAL A 58 9.346 8.013 10.471 1.00 0.00 N ATOM 852 CA VAL A 58 8.788 9.366 10.237 1.00 0.00 C ATOM 853 C VAL A 58 8.098 9.445 8.882 1.00 0.00 C ATOM 854 O VAL A 58 7.220 10.256 8.664 1.00 0.00 O ATOM 855 CB VAL A 58 10.005 10.277 10.281 1.00 0.00 C ATOM 856 CG1 VAL A 58 10.815 10.117 8.996 1.00 0.00 C ATOM 857 CG2 VAL A 58 9.537 11.713 10.409 1.00 0.00 C ATOM 858 H VAL A 58 10.261 7.798 10.192 1.00 0.00 H ATOM 859 HA VAL A 58 8.106 9.626 11.016 1.00 0.00 H ATOM 860 HB VAL A 58 10.620 10.017 11.129 1.00 0.00 H ATOM 861 1HG1 VAL A 58 11.233 9.123 8.955 1.00 0.00 H ATOM 862 2HG1 VAL A 58 11.614 10.844 8.982 1.00 0.00 H ATOM 863 3HG1 VAL A 58 10.171 10.272 8.144 1.00 0.00 H ATOM 864 1HG2 VAL A 58 8.846 11.784 11.234 1.00 0.00 H ATOM 865 2HG2 VAL A 58 9.045 12.006 9.495 1.00 0.00 H ATOM 866 3HG2 VAL A 58 10.385 12.351 10.589 1.00 0.00 H ATOM 867 N GLN A 59 8.497 8.603 7.989 1.00 0.00 N ATOM 868 CA GLN A 59 7.894 8.584 6.622 1.00 0.00 C ATOM 869 C GLN A 59 7.519 9.999 6.171 1.00 0.00 C ATOM 870 O GLN A 59 8.179 10.963 6.499 1.00 0.00 O ATOM 871 CB GLN A 59 6.647 7.712 6.752 1.00 0.00 C ATOM 872 CG GLN A 59 6.525 6.818 5.519 1.00 0.00 C ATOM 873 CD GLN A 59 6.676 5.352 5.933 1.00 0.00 C ATOM 874 OE1 GLN A 59 7.719 4.760 5.743 1.00 0.00 O ATOM 875 NE2 GLN A 59 5.670 4.742 6.493 1.00 0.00 N ATOM 876 H GLN A 59 9.201 7.971 8.224 1.00 0.00 H ATOM 877 HA GLN A 59 8.580 8.140 5.918 1.00 0.00 H ATOM 878 1HB GLN A 59 6.727 7.099 7.639 1.00 0.00 H ATOM 879 2HB GLN A 59 5.772 8.341 6.827 1.00 0.00 H ATOM 880 1HG GLN A 59 5.558 6.966 5.062 1.00 0.00 H ATOM 881 2HG GLN A 59 7.302 7.073 4.814 1.00 0.00 H ATOM 882 1HE2 GLN A 59 4.829 5.222 6.646 1.00 0.00 H ATOM 883 2HE2 GLN A 59 5.754 3.804 6.763 1.00 0.00 H ATOM 884 N ASN A 60 6.461 10.127 5.419 1.00 0.00 N ATOM 885 CA ASN A 60 6.040 11.476 4.946 1.00 0.00 C ATOM 886 C ASN A 60 4.629 11.793 5.456 1.00 0.00 C ATOM 887 O ASN A 60 3.990 10.972 6.081 1.00 0.00 O ATOM 888 CB ASN A 60 6.053 11.384 3.417 1.00 0.00 C ATOM 889 CG ASN A 60 7.306 10.633 2.953 1.00 0.00 C ATOM 890 OD1 ASN A 60 7.322 9.419 2.920 1.00 0.00 O ATOM 891 ND2 ASN A 60 8.363 11.309 2.592 1.00 0.00 N ATOM 892 H ASN A 60 5.941 9.335 5.165 1.00 0.00 H ATOM 893 HA ASN A 60 6.739 12.228 5.278 1.00 0.00 H ATOM 894 1HB ASN A 60 5.173 10.855 3.082 1.00 0.00 H ATOM 895 2HB ASN A 60 6.057 12.378 2.997 1.00 0.00 H ATOM 896 1HD2 ASN A 60 8.352 12.289 2.618 1.00 0.00 H ATOM 897 2HD2 ASN A 60 9.168 10.836 2.295 1.00 0.00 H ATOM 898 N TYR A 61 4.141 12.973 5.192 1.00 0.00 N ATOM 899 CA TYR A 61 2.772 13.333 5.662 1.00 0.00 C ATOM 900 C TYR A 61 1.708 12.658 4.805 1.00 0.00 C ATOM 901 O TYR A 61 1.520 12.992 3.653 1.00 0.00 O ATOM 902 CB TYR A 61 2.678 14.830 5.515 1.00 0.00 C ATOM 903 CG TYR A 61 1.536 15.331 6.371 1.00 0.00 C ATOM 904 CD1 TYR A 61 1.745 15.623 7.726 1.00 0.00 C ATOM 905 CD2 TYR A 61 0.273 15.536 5.799 1.00 0.00 C ATOM 906 CE1 TYR A 61 0.690 16.120 8.502 1.00 0.00 C ATOM 907 CE2 TYR A 61 -0.777 16.031 6.573 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.570 16.325 7.925 1.00 0.00 C ATOM 909 OH TYR A 61 -1.613 16.810 8.690 1.00 0.00 O ATOM 910 H TYR A 61 4.672 13.622 4.684 1.00 0.00 H ATOM 911 HA TYR A 61 2.641 13.082 6.689 1.00 0.00 H ATOM 912 1HB TYR A 61 3.603 15.286 5.836 1.00 0.00 H ATOM 913 2HB TYR A 61 2.490 15.077 4.482 1.00 0.00 H ATOM 914 HD1 TYR A 61 2.717 15.467 8.171 1.00 0.00 H ATOM 915 HD2 TYR A 61 0.112 15.310 4.756 1.00 0.00 H ATOM 916 HE1 TYR A 61 0.850 16.352 9.540 1.00 0.00 H ATOM 917 HE2 TYR A 61 -1.740 16.204 6.122 1.00 0.00 H ATOM 918 HH TYR A 61 -2.292 16.132 8.730 1.00 0.00 H ATOM 919 N LEU A 62 0.999 11.715 5.358 1.00 0.00 N ATOM 920 CA LEU A 62 -0.058 11.038 4.563 1.00 0.00 C ATOM 921 C LEU A 62 -1.099 12.062 4.129 1.00 0.00 C ATOM 922 O LEU A 62 -1.808 12.627 4.939 1.00 0.00 O ATOM 923 CB LEU A 62 -0.674 10.008 5.506 1.00 0.00 C ATOM 924 CG LEU A 62 0.419 9.115 6.105 1.00 0.00 C ATOM 925 CD1 LEU A 62 -0.197 7.773 6.481 1.00 0.00 C ATOM 926 CD2 LEU A 62 1.542 8.879 5.086 1.00 0.00 C ATOM 927 H LEU A 62 1.157 11.461 6.291 1.00 0.00 H ATOM 928 HA LEU A 62 0.371 10.546 3.705 1.00 0.00 H ATOM 929 1HB LEU A 62 -1.194 10.520 6.302 1.00 0.00 H ATOM 930 2HB LEU A 62 -1.373 9.394 4.957 1.00 0.00 H ATOM 931 HG LEU A 62 0.823 9.585 6.990 1.00 0.00 H ATOM 932 1HD1 LEU A 62 0.574 7.116 6.844 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -0.663 7.338 5.610 1.00 0.00 H ATOM 934 3HD1 LEU A 62 -0.939 7.921 7.252 1.00 0.00 H ATOM 935 1HD2 LEU A 62 2.331 8.303 5.547 1.00 0.00 H ATOM 936 2HD2 LEU A 62 1.938 9.829 4.758 1.00 0.00 H ATOM 937 3HD2 LEU A 62 1.150 8.339 4.237 1.00 0.00 H ATOM 938 N TYR A 63 -1.192 12.312 2.858 1.00 0.00 N ATOM 939 CA TYR A 63 -2.183 13.308 2.368 1.00 0.00 C ATOM 940 C TYR A 63 -3.182 12.643 1.416 1.00 0.00 C ATOM 941 O TYR A 63 -3.172 11.443 1.228 1.00 0.00 O ATOM 942 CB TYR A 63 -1.362 14.359 1.626 1.00 0.00 C ATOM 943 CG TYR A 63 -2.098 15.662 1.733 1.00 0.00 C ATOM 944 CD1 TYR A 63 -2.475 16.124 2.993 1.00 0.00 C ATOM 945 CD2 TYR A 63 -2.448 16.378 0.584 1.00 0.00 C ATOM 946 CE1 TYR A 63 -3.209 17.303 3.110 1.00 0.00 C ATOM 947 CE2 TYR A 63 -3.170 17.574 0.700 1.00 0.00 C ATOM 948 CZ TYR A 63 -3.555 18.034 1.963 1.00 0.00 C ATOM 949 OH TYR A 63 -4.280 19.202 2.082 1.00 0.00 O ATOM 950 H TYR A 63 -0.606 11.845 2.225 1.00 0.00 H ATOM 951 HA TYR A 63 -2.698 13.776 3.204 1.00 0.00 H ATOM 952 1HB TYR A 63 -0.386 14.448 2.080 1.00 0.00 H ATOM 953 2HB TYR A 63 -1.261 14.082 0.587 1.00 0.00 H ATOM 954 HD1 TYR A 63 -2.179 15.577 3.880 1.00 0.00 H ATOM 955 HD2 TYR A 63 -2.148 16.020 -0.389 1.00 0.00 H ATOM 956 HE1 TYR A 63 -3.501 17.652 4.083 1.00 0.00 H ATOM 957 HE2 TYR A 63 -3.414 18.149 -0.185 1.00 0.00 H ATOM 958 HH TYR A 63 -3.659 19.932 2.145 1.00 0.00 H ATOM 959 N ASP A 64 -4.040 13.416 0.809 1.00 0.00 N ATOM 960 CA ASP A 64 -5.036 12.833 -0.136 1.00 0.00 C ATOM 961 C ASP A 64 -5.810 11.697 0.535 1.00 0.00 C ATOM 962 O ASP A 64 -5.954 10.624 -0.014 1.00 0.00 O ATOM 963 CB ASP A 64 -4.208 12.299 -1.304 1.00 0.00 C ATOM 964 CG ASP A 64 -4.392 13.208 -2.520 1.00 0.00 C ATOM 965 OD1 ASP A 64 -3.743 14.240 -2.568 1.00 0.00 O ATOM 966 OD2 ASP A 64 -5.176 12.855 -3.385 1.00 0.00 O ATOM 967 H ASP A 64 -4.027 14.383 0.972 1.00 0.00 H ATOM 968 HA ASP A 64 -5.715 13.595 -0.486 1.00 0.00 H ATOM 969 1HB ASP A 64 -3.165 12.277 -1.024 1.00 0.00 H ATOM 970 2HB ASP A 64 -4.535 11.300 -1.551 1.00 0.00 H ATOM 971 N ARG A 65 -6.309 11.925 1.718 1.00 0.00 N ATOM 972 CA ARG A 65 -7.078 10.860 2.426 1.00 0.00 C ATOM 973 C ARG A 65 -7.951 11.481 3.523 1.00 0.00 C ATOM 974 O ARG A 65 -9.155 11.571 3.391 1.00 0.00 O ATOM 975 CB ARG A 65 -6.028 9.913 3.031 1.00 0.00 C ATOM 976 CG ARG A 65 -4.794 10.696 3.497 1.00 0.00 C ATOM 977 CD ARG A 65 -4.510 10.362 4.963 1.00 0.00 C ATOM 978 NE ARG A 65 -4.417 11.684 5.645 1.00 0.00 N ATOM 979 CZ ARG A 65 -4.097 11.749 6.907 1.00 0.00 C ATOM 980 NH1 ARG A 65 -5.005 11.548 7.824 1.00 0.00 N ATOM 981 NH2 ARG A 65 -2.867 12.016 7.255 1.00 0.00 N ATOM 982 H ARG A 65 -6.181 12.797 2.142 1.00 0.00 H ATOM 983 HA ARG A 65 -7.695 10.319 1.725 1.00 0.00 H ATOM 984 1HB ARG A 65 -6.461 9.398 3.877 1.00 0.00 H ATOM 985 2HB ARG A 65 -5.730 9.189 2.287 1.00 0.00 H ATOM 986 1HG ARG A 65 -3.942 10.418 2.892 1.00 0.00 H ATOM 987 2HG ARG A 65 -4.975 11.754 3.401 1.00 0.00 H ATOM 988 1HD ARG A 65 -5.320 9.777 5.376 1.00 0.00 H ATOM 989 2HD ARG A 65 -3.575 9.831 5.055 1.00 0.00 H ATOM 990 HE ARG A 65 -4.598 12.506 5.143 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -5.947 11.344 7.559 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -4.758 11.599 8.792 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -2.172 12.171 6.553 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -2.620 12.068 8.223 1.00 0.00 H ATOM 995 N TYR A 66 -7.357 11.916 4.602 1.00 0.00 N ATOM 996 CA TYR A 66 -8.149 12.538 5.699 1.00 0.00 C ATOM 997 C TYR A 66 -9.170 11.540 6.276 1.00 0.00 C ATOM 998 O TYR A 66 -9.978 11.892 7.111 1.00 0.00 O ATOM 999 CB TYR A 66 -8.868 13.727 5.054 1.00 0.00 C ATOM 1000 CG TYR A 66 -7.982 14.393 4.014 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -8.200 14.129 2.657 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -6.951 15.273 4.396 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -7.395 14.732 1.684 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -6.149 15.875 3.419 1.00 0.00 C ATOM 1005 CZ TYR A 66 -6.371 15.604 2.065 1.00 0.00 C ATOM 1006 OH TYR A 66 -5.577 16.197 1.104 1.00 0.00 O ATOM 1007 H TYR A 66 -6.391 11.845 4.689 1.00 0.00 H ATOM 1008 HA TYR A 66 -7.492 12.891 6.478 1.00 0.00 H ATOM 1009 1HB TYR A 66 -9.773 13.381 4.580 1.00 0.00 H ATOM 1010 2HB TYR A 66 -9.118 14.438 5.817 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -8.990 13.455 2.359 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -6.773 15.490 5.440 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -7.566 14.526 0.638 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -5.357 16.548 3.712 1.00 0.00 H ATOM 1015 HH TYR A 66 -5.813 15.823 0.253 1.00 0.00 H ATOM 1016 N LEU A 67 -9.134 10.300 5.850 1.00 0.00 N ATOM 1017 CA LEU A 67 -10.097 9.289 6.381 1.00 0.00 C ATOM 1018 C LEU A 67 -11.543 9.781 6.233 1.00 0.00 C ATOM 1019 O LEU A 67 -11.795 10.957 6.057 1.00 0.00 O ATOM 1020 CB LEU A 67 -9.730 9.135 7.855 1.00 0.00 C ATOM 1021 CG LEU A 67 -9.787 7.658 8.238 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -8.835 7.393 9.406 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -11.215 7.300 8.653 1.00 0.00 C ATOM 1024 H LEU A 67 -8.468 10.029 5.189 1.00 0.00 H ATOM 1025 HA LEU A 67 -9.969 8.346 5.872 1.00 0.00 H ATOM 1026 1HB LEU A 67 -8.731 9.513 8.018 1.00 0.00 H ATOM 1027 2HB LEU A 67 -10.429 9.691 8.462 1.00 0.00 H ATOM 1028 HG LEU A 67 -9.493 7.057 7.391 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -7.814 7.490 9.067 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -8.995 6.394 9.784 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -9.021 8.110 10.194 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -11.805 8.202 8.730 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -11.198 6.800 9.610 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -11.653 6.646 7.914 1.00 0.00 H ATOM 1035 N ILE A 68 -12.499 8.892 6.310 1.00 0.00 N ATOM 1036 CA ILE A 68 -13.921 9.330 6.181 1.00 0.00 C ATOM 1037 C ILE A 68 -14.244 10.350 7.275 1.00 0.00 C ATOM 1038 O ILE A 68 -14.525 11.500 7.004 1.00 0.00 O ATOM 1039 CB ILE A 68 -14.767 8.068 6.367 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -14.428 7.050 5.271 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -16.250 8.442 6.276 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -15.508 5.964 5.221 1.00 0.00 C ATOM 1043 H ILE A 68 -12.285 7.946 6.455 1.00 0.00 H ATOM 1044 HA ILE A 68 -14.098 9.753 5.205 1.00 0.00 H ATOM 1045 HB ILE A 68 -14.564 7.639 7.338 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -14.378 7.554 4.316 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -13.474 6.595 5.489 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -16.533 8.540 5.239 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -16.417 9.380 6.785 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -16.846 7.669 6.741 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -16.046 5.946 6.158 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -15.045 5.003 5.054 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.197 6.175 4.416 1.00 0.00 H ATOM 1054 N ASP A 69 -14.199 9.935 8.512 1.00 0.00 N ATOM 1055 CA ASP A 69 -14.496 10.879 9.627 1.00 0.00 C ATOM 1056 C ASP A 69 -13.556 12.085 9.556 1.00 0.00 C ATOM 1057 O ASP A 69 -12.350 11.941 9.496 1.00 0.00 O ATOM 1058 CB ASP A 69 -14.246 10.076 10.904 1.00 0.00 C ATOM 1059 CG ASP A 69 -15.410 9.110 11.135 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -16.128 8.840 10.186 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -15.562 8.656 12.257 1.00 0.00 O ATOM 1062 H ASP A 69 -13.966 9.003 8.707 1.00 0.00 H ATOM 1063 HA ASP A 69 -15.525 11.199 9.587 1.00 0.00 H ATOM 1064 1HB ASP A 69 -13.328 9.516 10.802 1.00 0.00 H ATOM 1065 2HB ASP A 69 -14.168 10.749 11.743 1.00 0.00 H ATOM 1066 N TYR A 70 -14.097 13.272 9.557 1.00 0.00 N ATOM 1067 CA TYR A 70 -13.233 14.485 9.483 1.00 0.00 C ATOM 1068 C TYR A 70 -12.891 14.963 10.889 1.00 0.00 C ATOM 1069 O TYR A 70 -12.636 16.127 11.126 1.00 0.00 O ATOM 1070 CB TYR A 70 -14.083 15.512 8.738 1.00 0.00 C ATOM 1071 CG TYR A 70 -14.058 15.175 7.266 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -13.524 13.949 6.846 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.552 16.082 6.322 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -13.484 13.630 5.495 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -14.513 15.760 4.961 1.00 0.00 C ATOM 1076 CZ TYR A 70 -13.979 14.532 4.546 1.00 0.00 C ATOM 1077 OH TYR A 70 -13.939 14.215 3.204 1.00 0.00 O ATOM 1078 H TYR A 70 -15.071 13.366 9.602 1.00 0.00 H ATOM 1079 HA TYR A 70 -12.338 14.270 8.914 1.00 0.00 H ATOM 1080 1HB TYR A 70 -15.100 15.476 9.103 1.00 0.00 H ATOM 1081 2HB TYR A 70 -13.677 16.501 8.888 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -13.144 13.247 7.578 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.964 17.027 6.644 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -13.067 12.687 5.187 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -14.891 16.459 4.229 1.00 0.00 H ATOM 1086 HH TYR A 70 -13.088 14.495 2.856 1.00 0.00 H ATOM 1087 N GLU A 71 -12.909 14.062 11.825 1.00 0.00 N ATOM 1088 CA GLU A 71 -12.618 14.431 13.230 1.00 0.00 C ATOM 1089 C GLU A 71 -11.323 13.759 13.722 1.00 0.00 C ATOM 1090 O GLU A 71 -10.392 14.418 14.141 1.00 0.00 O ATOM 1091 CB GLU A 71 -13.857 13.913 13.977 1.00 0.00 C ATOM 1092 CG GLU A 71 -13.462 13.143 15.239 1.00 0.00 C ATOM 1093 CD GLU A 71 -14.698 12.916 16.113 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -15.529 13.808 16.173 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -14.792 11.854 16.707 1.00 0.00 O ATOM 1096 H GLU A 71 -13.141 13.139 11.607 1.00 0.00 H ATOM 1097 HA GLU A 71 -12.551 15.502 13.334 1.00 0.00 H ATOM 1098 1HB GLU A 71 -14.479 14.745 14.243 1.00 0.00 H ATOM 1099 2HB GLU A 71 -14.413 13.257 13.323 1.00 0.00 H ATOM 1100 1HG GLU A 71 -13.045 12.189 14.952 1.00 0.00 H ATOM 1101 2HG GLU A 71 -12.729 13.709 15.791 1.00 0.00 H ATOM 1102 N ASN A 72 -11.274 12.455 13.706 1.00 0.00 N ATOM 1103 CA ASN A 72 -10.059 11.744 14.207 1.00 0.00 C ATOM 1104 C ASN A 72 -8.847 11.998 13.316 1.00 0.00 C ATOM 1105 O ASN A 72 -7.718 11.858 13.744 1.00 0.00 O ATOM 1106 CB ASN A 72 -10.429 10.263 14.195 1.00 0.00 C ATOM 1107 CG ASN A 72 -11.403 9.969 15.338 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -12.521 9.554 15.106 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -11.025 10.170 16.571 1.00 0.00 N ATOM 1110 H ASN A 72 -12.046 11.940 13.388 1.00 0.00 H ATOM 1111 HA ASN A 72 -9.843 12.055 15.205 1.00 0.00 H ATOM 1112 1HB ASN A 72 -10.895 10.016 13.252 1.00 0.00 H ATOM 1113 2HB ASN A 72 -9.537 9.666 14.323 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -10.122 10.505 16.759 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -11.643 9.989 17.309 1.00 0.00 H ATOM 1116 N LYS A 73 -9.073 12.365 12.094 1.00 0.00 N ATOM 1117 CA LYS A 73 -7.935 12.625 11.158 1.00 0.00 C ATOM 1118 C LYS A 73 -6.818 11.601 11.390 1.00 0.00 C ATOM 1119 O LYS A 73 -5.967 11.781 12.237 1.00 0.00 O ATOM 1120 CB LYS A 73 -7.457 14.037 11.495 1.00 0.00 C ATOM 1121 CG LYS A 73 -8.515 15.048 11.050 1.00 0.00 C ATOM 1122 CD LYS A 73 -8.554 16.212 12.041 1.00 0.00 C ATOM 1123 CE LYS A 73 -7.328 17.101 11.829 1.00 0.00 C ATOM 1124 NZ LYS A 73 -6.310 16.586 12.788 1.00 0.00 N ATOM 1125 H LYS A 73 -9.994 12.468 11.791 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.274 12.586 10.134 1.00 0.00 H ATOM 1127 1HB LYS A 73 -7.302 14.120 12.562 1.00 0.00 H ATOM 1128 2HB LYS A 73 -6.530 14.238 10.979 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.267 15.419 10.067 1.00 0.00 H ATOM 1130 2HG LYS A 73 -9.482 14.569 11.022 1.00 0.00 H ATOM 1131 1HD LYS A 73 -9.453 16.790 11.881 1.00 0.00 H ATOM 1132 2HD LYS A 73 -8.547 15.826 13.050 1.00 0.00 H ATOM 1133 1HE LYS A 73 -6.972 17.011 10.812 1.00 0.00 H ATOM 1134 2HE LYS A 73 -7.565 18.128 12.057 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -6.724 16.537 13.739 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -5.489 17.225 12.797 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -6.008 15.636 12.493 1.00 0.00 H ATOM 1138 N LEU A 74 -6.833 10.521 10.650 1.00 0.00 N ATOM 1139 CA LEU A 74 -5.793 9.459 10.825 1.00 0.00 C ATOM 1140 C LEU A 74 -4.437 10.060 11.208 1.00 0.00 C ATOM 1141 O LEU A 74 -4.079 11.142 10.788 1.00 0.00 O ATOM 1142 CB LEU A 74 -5.701 8.763 9.468 1.00 0.00 C ATOM 1143 CG LEU A 74 -5.517 7.260 9.686 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -5.550 6.539 8.337 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -4.173 7.007 10.369 1.00 0.00 C ATOM 1146 H LEU A 74 -7.542 10.400 9.984 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.108 8.751 11.573 1.00 0.00 H ATOM 1148 1HB LEU A 74 -6.608 8.939 8.910 1.00 0.00 H ATOM 1149 2HB LEU A 74 -4.856 9.150 8.919 1.00 0.00 H ATOM 1150 HG LEU A 74 -6.316 6.888 10.312 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -6.257 5.723 8.384 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -4.567 6.151 8.113 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -5.849 7.231 7.565 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -3.653 6.209 9.859 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -4.339 6.726 11.400 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -3.574 7.905 10.333 1.00 0.00 H ATOM 1157 N GLU A 75 -3.685 9.352 12.008 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.350 9.858 12.434 1.00 0.00 C ATOM 1159 C GLU A 75 -1.267 9.396 11.468 1.00 0.00 C ATOM 1160 O GLU A 75 -1.485 8.550 10.625 1.00 0.00 O ATOM 1161 CB GLU A 75 -2.113 9.243 13.806 1.00 0.00 C ATOM 1162 CG GLU A 75 -1.913 7.741 13.656 1.00 0.00 C ATOM 1163 CD GLU A 75 -2.923 6.998 14.532 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -3.924 7.597 14.885 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -2.680 5.840 14.832 1.00 0.00 O ATOM 1166 H GLU A 75 -4.001 8.483 12.330 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.350 10.924 12.514 1.00 0.00 H ATOM 1168 1HB GLU A 75 -1.232 9.683 14.248 1.00 0.00 H ATOM 1169 2HB GLU A 75 -2.960 9.430 14.434 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.054 7.459 12.621 1.00 0.00 H ATOM 1171 2HG GLU A 75 -0.917 7.490 13.964 1.00 0.00 H ATOM 1172 N LEU A 76 -0.091 9.934 11.603 1.00 0.00 N ATOM 1173 CA LEU A 76 1.021 9.515 10.713 1.00 0.00 C ATOM 1174 C LEU A 76 1.656 8.242 11.272 1.00 0.00 C ATOM 1175 O LEU A 76 2.654 7.759 10.774 1.00 0.00 O ATOM 1176 CB LEU A 76 2.014 10.678 10.739 1.00 0.00 C ATOM 1177 CG LEU A 76 1.264 11.992 10.514 1.00 0.00 C ATOM 1178 CD1 LEU A 76 2.267 13.113 10.235 1.00 0.00 C ATOM 1179 CD2 LEU A 76 0.324 11.846 9.315 1.00 0.00 C ATOM 1180 H LEU A 76 0.062 10.602 12.305 1.00 0.00 H ATOM 1181 HA LEU A 76 0.663 9.352 9.708 1.00 0.00 H ATOM 1182 1HB LEU A 76 2.510 10.705 11.698 1.00 0.00 H ATOM 1183 2HB LEU A 76 2.745 10.545 9.957 1.00 0.00 H ATOM 1184 HG LEU A 76 0.691 12.235 11.398 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 1.890 13.741 9.442 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 3.211 12.683 9.937 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 2.405 13.703 11.128 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 0.790 11.221 8.567 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 0.121 12.821 8.895 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 -0.602 11.393 9.636 1.00 0.00 H ATOM 1191 N ASN A 77 1.076 7.692 12.308 1.00 0.00 N ATOM 1192 CA ASN A 77 1.641 6.446 12.903 1.00 0.00 C ATOM 1193 C ASN A 77 0.676 5.276 12.695 1.00 0.00 C ATOM 1194 O ASN A 77 0.316 4.583 13.626 1.00 0.00 O ATOM 1195 CB ASN A 77 1.800 6.751 14.394 1.00 0.00 C ATOM 1196 CG ASN A 77 2.888 7.809 14.587 1.00 0.00 C ATOM 1197 OD1 ASN A 77 2.640 8.855 15.153 1.00 0.00 O ATOM 1198 ND2 ASN A 77 4.093 7.579 14.139 1.00 0.00 N ATOM 1199 H ASN A 77 0.267 8.099 12.695 1.00 0.00 H ATOM 1200 HA ASN A 77 2.602 6.226 12.468 1.00 0.00 H ATOM 1201 1HB ASN A 77 0.863 7.119 14.787 1.00 0.00 H ATOM 1202 2HB ASN A 77 2.081 5.849 14.918 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 4.293 6.736 13.683 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 4.795 8.252 14.258 1.00 0.00 H ATOM 1205 N GLU A 78 0.254 5.049 11.480 1.00 0.00 N ATOM 1206 CA GLU A 78 -0.687 3.922 11.213 1.00 0.00 C ATOM 1207 C GLU A 78 -0.593 3.492 9.747 1.00 0.00 C ATOM 1208 O GLU A 78 -0.249 2.368 9.441 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.077 4.484 11.515 1.00 0.00 C ATOM 1210 CG GLU A 78 -3.082 3.336 11.623 1.00 0.00 C ATOM 1211 CD GLU A 78 -4.436 3.788 11.072 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -5.396 3.767 11.824 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -4.488 4.150 9.908 1.00 0.00 O ATOM 1214 H GLU A 78 0.556 5.619 10.743 1.00 0.00 H ATOM 1215 HA GLU A 78 -0.475 3.091 11.867 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.051 5.030 12.448 1.00 0.00 H ATOM 1217 2HB GLU A 78 -2.376 5.147 10.718 1.00 0.00 H ATOM 1218 1HG GLU A 78 -2.725 2.490 11.054 1.00 0.00 H ATOM 1219 2HG GLU A 78 -3.194 3.052 12.658 1.00 0.00 H ATOM 1220 N GLY A 79 -0.893 4.379 8.839 1.00 0.00 N ATOM 1221 CA GLY A 79 -0.819 4.024 7.394 1.00 0.00 C ATOM 1222 C GLY A 79 0.342 4.778 6.748 1.00 0.00 C ATOM 1223 O GLY A 79 1.235 5.252 7.424 1.00 0.00 O ATOM 1224 H GLY A 79 -1.165 5.282 9.109 1.00 0.00 H ATOM 1225 1HA GLY A 79 -0.662 2.960 7.292 1.00 0.00 H ATOM 1226 2HA GLY A 79 -1.740 4.303 6.907 1.00 0.00 H ATOM 1227 N PHE A 80 0.348 4.890 5.447 1.00 0.00 N ATOM 1228 CA PHE A 80 1.465 5.616 4.778 1.00 0.00 C ATOM 1229 C PHE A 80 1.137 5.852 3.303 1.00 0.00 C ATOM 1230 O PHE A 80 0.173 5.331 2.778 1.00 0.00 O ATOM 1231 CB PHE A 80 2.670 4.690 4.912 1.00 0.00 C ATOM 1232 CG PHE A 80 2.445 3.465 4.062 1.00 0.00 C ATOM 1233 CD1 PHE A 80 3.293 3.197 2.982 1.00 0.00 C ATOM 1234 CD2 PHE A 80 1.383 2.600 4.349 1.00 0.00 C ATOM 1235 CE1 PHE A 80 3.078 2.064 2.190 1.00 0.00 C ATOM 1236 CE2 PHE A 80 1.168 1.470 3.561 1.00 0.00 C ATOM 1237 CZ PHE A 80 2.014 1.200 2.479 1.00 0.00 C ATOM 1238 H PHE A 80 -0.377 4.493 4.910 1.00 0.00 H ATOM 1239 HA PHE A 80 1.660 6.550 5.277 1.00 0.00 H ATOM 1240 1HB PHE A 80 3.560 5.205 4.577 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.788 4.397 5.945 1.00 0.00 H ATOM 1242 HD1 PHE A 80 4.112 3.864 2.759 1.00 0.00 H ATOM 1243 HD2 PHE A 80 0.728 2.804 5.181 1.00 0.00 H ATOM 1244 HE1 PHE A 80 3.730 1.856 1.355 1.00 0.00 H ATOM 1245 HE2 PHE A 80 0.347 0.807 3.784 1.00 0.00 H ATOM 1246 HZ PHE A 80 1.845 0.326 1.870 1.00 0.00 H ATOM 1247 N LYS A 81 1.939 6.628 2.627 1.00 0.00 N ATOM 1248 CA LYS A 81 1.681 6.894 1.185 1.00 0.00 C ATOM 1249 C LYS A 81 2.602 6.026 0.324 1.00 0.00 C ATOM 1250 O LYS A 81 3.803 6.202 0.312 1.00 0.00 O ATOM 1251 CB LYS A 81 2.003 8.375 0.990 1.00 0.00 C ATOM 1252 CG LYS A 81 1.976 8.711 -0.501 1.00 0.00 C ATOM 1253 CD LYS A 81 2.209 10.211 -0.691 1.00 0.00 C ATOM 1254 CE LYS A 81 3.592 10.443 -1.309 1.00 0.00 C ATOM 1255 NZ LYS A 81 3.581 9.695 -2.601 1.00 0.00 N ATOM 1256 H LYS A 81 2.714 7.034 3.070 1.00 0.00 H ATOM 1257 HA LYS A 81 0.648 6.704 0.943 1.00 0.00 H ATOM 1258 1HB LYS A 81 1.270 8.975 1.509 1.00 0.00 H ATOM 1259 2HB LYS A 81 2.986 8.586 1.386 1.00 0.00 H ATOM 1260 1HG LYS A 81 2.752 8.157 -1.009 1.00 0.00 H ATOM 1261 2HG LYS A 81 1.014 8.444 -0.912 1.00 0.00 H ATOM 1262 1HD LYS A 81 1.450 10.613 -1.346 1.00 0.00 H ATOM 1263 2HD LYS A 81 2.159 10.707 0.267 1.00 0.00 H ATOM 1264 1HE LYS A 81 3.748 11.499 -1.487 1.00 0.00 H ATOM 1265 2HE LYS A 81 4.363 10.054 -0.663 1.00 0.00 H ATOM 1266 1HZ LYS A 81 3.748 10.356 -3.385 1.00 0.00 H ATOM 1267 2HZ LYS A 81 2.657 9.231 -2.730 1.00 0.00 H ATOM 1268 3HZ LYS A 81 4.333 8.977 -2.590 1.00 0.00 H ATOM 1269 N ALA A 82 2.049 5.085 -0.391 1.00 0.00 N ATOM 1270 CA ALA A 82 2.898 4.204 -1.243 1.00 0.00 C ATOM 1271 C ALA A 82 2.738 4.569 -2.720 1.00 0.00 C ATOM 1272 O ALA A 82 1.799 5.236 -3.110 1.00 0.00 O ATOM 1273 CB ALA A 82 2.383 2.789 -0.984 1.00 0.00 C ATOM 1274 H ALA A 82 1.077 4.955 -0.364 1.00 0.00 H ATOM 1275 HA ALA A 82 3.932 4.278 -0.947 1.00 0.00 H ATOM 1276 1HB ALA A 82 3.153 2.209 -0.496 1.00 0.00 H ATOM 1277 2HB ALA A 82 2.125 2.324 -1.923 1.00 0.00 H ATOM 1278 3HB ALA A 82 1.510 2.834 -0.351 1.00 0.00 H ATOM 1279 N ILE A 83 3.651 4.134 -3.543 1.00 0.00 N ATOM 1280 CA ILE A 83 3.565 4.448 -4.999 1.00 0.00 C ATOM 1281 C ILE A 83 4.016 3.246 -5.825 1.00 0.00 C ATOM 1282 O ILE A 83 4.721 2.378 -5.348 1.00 0.00 O ATOM 1283 CB ILE A 83 4.533 5.609 -5.224 1.00 0.00 C ATOM 1284 CG1 ILE A 83 5.822 5.351 -4.443 1.00 0.00 C ATOM 1285 CG2 ILE A 83 3.908 6.922 -4.757 1.00 0.00 C ATOM 1286 CD1 ILE A 83 6.834 6.440 -4.773 1.00 0.00 C ATOM 1287 H ILE A 83 4.398 3.598 -3.203 1.00 0.00 H ATOM 1288 HA ILE A 83 2.563 4.743 -5.266 1.00 0.00 H ATOM 1289 HB ILE A 83 4.763 5.680 -6.278 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 5.610 5.361 -3.384 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.226 4.391 -4.723 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 3.970 6.988 -3.681 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 2.874 6.958 -5.063 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 4.446 7.750 -5.200 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.609 7.323 -4.197 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 6.779 6.674 -5.827 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 7.828 6.096 -4.530 1.00 0.00 H ATOM 1298 N MET A 84 3.630 3.197 -7.067 1.00 0.00 N ATOM 1299 CA MET A 84 4.050 2.065 -7.934 1.00 0.00 C ATOM 1300 C MET A 84 4.056 2.516 -9.398 1.00 0.00 C ATOM 1301 O MET A 84 3.142 3.177 -9.851 1.00 0.00 O ATOM 1302 CB MET A 84 3.015 0.959 -7.681 1.00 0.00 C ATOM 1303 CG MET A 84 1.817 1.112 -8.622 1.00 0.00 C ATOM 1304 SD MET A 84 0.639 -0.227 -8.313 1.00 0.00 S ATOM 1305 CE MET A 84 -0.011 0.393 -6.741 1.00 0.00 C ATOM 1306 H MET A 84 3.072 3.913 -7.433 1.00 0.00 H ATOM 1307 HA MET A 84 5.032 1.721 -7.647 1.00 0.00 H ATOM 1308 1HB MET A 84 3.476 -0.004 -7.843 1.00 0.00 H ATOM 1309 2HB MET A 84 2.673 1.022 -6.659 1.00 0.00 H ATOM 1310 1HG MET A 84 1.338 2.064 -8.444 1.00 0.00 H ATOM 1311 2HG MET A 84 2.157 1.065 -9.646 1.00 0.00 H ATOM 1312 1HE MET A 84 0.781 0.409 -6.002 1.00 0.00 H ATOM 1313 2HE MET A 84 -0.803 -0.255 -6.399 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.400 1.390 -6.882 1.00 0.00 H ATOM 1315 N TYR A 85 5.082 2.171 -10.131 1.00 0.00 N ATOM 1316 CA TYR A 85 5.157 2.579 -11.566 1.00 0.00 C ATOM 1317 C TYR A 85 3.766 2.512 -12.198 1.00 0.00 C ATOM 1318 O TYR A 85 3.039 1.556 -12.017 1.00 0.00 O ATOM 1319 CB TYR A 85 6.099 1.554 -12.203 1.00 0.00 C ATOM 1320 CG TYR A 85 6.437 1.946 -13.625 1.00 0.00 C ATOM 1321 CD1 TYR A 85 6.204 3.250 -14.083 1.00 0.00 C ATOM 1322 CD2 TYR A 85 6.992 0.993 -14.489 1.00 0.00 C ATOM 1323 CE1 TYR A 85 6.528 3.597 -15.402 1.00 0.00 C ATOM 1324 CE2 TYR A 85 7.313 1.340 -15.805 1.00 0.00 C ATOM 1325 CZ TYR A 85 7.081 2.641 -16.262 1.00 0.00 C ATOM 1326 OH TYR A 85 7.400 2.983 -17.561 1.00 0.00 O ATOM 1327 H TYR A 85 5.807 1.644 -9.736 1.00 0.00 H ATOM 1328 HA TYR A 85 5.570 3.570 -11.654 1.00 0.00 H ATOM 1329 1HB TYR A 85 7.008 1.498 -11.624 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.619 0.585 -12.205 1.00 0.00 H ATOM 1331 HD1 TYR A 85 5.777 3.988 -13.423 1.00 0.00 H ATOM 1332 HD2 TYR A 85 7.172 -0.012 -14.136 1.00 0.00 H ATOM 1333 HE1 TYR A 85 6.349 4.600 -15.754 1.00 0.00 H ATOM 1334 HE2 TYR A 85 7.741 0.602 -16.469 1.00 0.00 H ATOM 1335 HH TYR A 85 7.659 2.183 -18.023 1.00 0.00 H ATOM 1336 N LYS A 86 3.381 3.521 -12.928 1.00 0.00 N ATOM 1337 CA LYS A 86 2.025 3.500 -13.547 1.00 0.00 C ATOM 1338 C LYS A 86 1.787 2.148 -14.216 1.00 0.00 C ATOM 1339 O LYS A 86 0.673 1.668 -14.274 1.00 0.00 O ATOM 1340 CB LYS A 86 2.038 4.628 -14.581 1.00 0.00 C ATOM 1341 CG LYS A 86 2.266 5.963 -13.872 1.00 0.00 C ATOM 1342 CD LYS A 86 2.102 7.107 -14.872 1.00 0.00 C ATOM 1343 CE LYS A 86 0.859 7.924 -14.508 1.00 0.00 C ATOM 1344 NZ LYS A 86 0.704 8.904 -15.617 1.00 0.00 N ATOM 1345 H LYS A 86 3.971 4.295 -13.050 1.00 0.00 H ATOM 1346 HA LYS A 86 1.265 3.686 -12.805 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.834 4.456 -15.293 1.00 0.00 H ATOM 1348 2HB LYS A 86 1.091 4.655 -15.098 1.00 0.00 H ATOM 1349 1HG LYS A 86 1.544 6.075 -13.075 1.00 0.00 H ATOM 1350 2HG LYS A 86 3.264 5.988 -13.460 1.00 0.00 H ATOM 1351 1HD LYS A 86 2.976 7.743 -14.838 1.00 0.00 H ATOM 1352 2HD LYS A 86 1.986 6.703 -15.866 1.00 0.00 H ATOM 1353 1HE LYS A 86 -0.007 7.280 -14.448 1.00 0.00 H ATOM 1354 2HE LYS A 86 1.009 8.442 -13.574 1.00 0.00 H ATOM 1355 1HZ LYS A 86 0.745 8.408 -16.529 1.00 0.00 H ATOM 1356 2HZ LYS A 86 1.471 9.607 -15.567 1.00 0.00 H ATOM 1357 3HZ LYS A 86 -0.214 9.385 -15.528 1.00 0.00 H ATOM 1358 N ASN A 87 2.819 1.511 -14.692 1.00 0.00 N ATOM 1359 CA ASN A 87 2.623 0.174 -15.316 1.00 0.00 C ATOM 1360 C ASN A 87 2.166 -0.802 -14.237 1.00 0.00 C ATOM 1361 O ASN A 87 1.217 -1.541 -14.414 1.00 0.00 O ATOM 1362 CB ASN A 87 3.992 -0.220 -15.874 1.00 0.00 C ATOM 1363 CG ASN A 87 3.900 -1.591 -16.541 1.00 0.00 C ATOM 1364 OD1 ASN A 87 2.836 -2.172 -16.623 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.981 -2.136 -17.026 1.00 0.00 N ATOM 1366 H ASN A 87 3.718 1.896 -14.616 1.00 0.00 H ATOM 1367 HA ASN A 87 1.891 0.231 -16.106 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.308 0.513 -16.600 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.711 -0.263 -15.069 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.839 -1.666 -16.961 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.935 -3.012 -17.457 1.00 0.00 H ATOM 1372 N GLN A 88 2.815 -0.786 -13.105 1.00 0.00 N ATOM 1373 CA GLN A 88 2.391 -1.685 -12.003 1.00 0.00 C ATOM 1374 C GLN A 88 1.023 -1.223 -11.508 1.00 0.00 C ATOM 1375 O GLN A 88 0.271 -1.974 -10.916 1.00 0.00 O ATOM 1376 CB GLN A 88 3.449 -1.519 -10.912 1.00 0.00 C ATOM 1377 CG GLN A 88 3.957 -2.898 -10.487 1.00 0.00 C ATOM 1378 CD GLN A 88 5.322 -3.160 -11.126 1.00 0.00 C ATOM 1379 OE1 GLN A 88 6.299 -3.370 -10.434 1.00 0.00 O ATOM 1380 NE2 GLN A 88 5.432 -3.157 -12.427 1.00 0.00 N ATOM 1381 H GLN A 88 3.561 -0.165 -12.973 1.00 0.00 H ATOM 1382 HA GLN A 88 2.353 -2.710 -12.339 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.273 -0.933 -11.295 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.014 -1.019 -10.060 1.00 0.00 H ATOM 1385 1HG GLN A 88 4.048 -2.931 -9.412 1.00 0.00 H ATOM 1386 2HG GLN A 88 3.258 -3.653 -10.814 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 4.644 -2.988 -12.984 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 6.302 -3.322 -12.845 1.00 0.00 H ATOM 1389 N PHE A 89 0.688 0.014 -11.769 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.635 0.535 -11.342 1.00 0.00 C ATOM 1391 C PHE A 89 -1.701 0.017 -12.307 1.00 0.00 C ATOM 1392 O PHE A 89 -2.738 -0.467 -11.898 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.505 2.059 -11.417 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.873 2.682 -11.564 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.618 3.017 -10.428 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.395 2.917 -12.839 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -3.888 3.590 -10.569 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.664 3.491 -12.981 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.411 3.827 -11.846 1.00 0.00 C ATOM 1400 H PHE A 89 1.303 0.596 -12.261 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.854 0.227 -10.331 1.00 0.00 H ATOM 1402 1HB PHE A 89 -0.038 2.425 -10.514 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.103 2.327 -12.268 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -2.213 2.835 -9.444 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -1.817 2.657 -13.713 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -4.463 3.849 -9.692 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.067 3.673 -13.967 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.391 4.268 -11.955 1.00 0.00 H ATOM 1409 N GLU A 90 -1.443 0.084 -13.589 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.434 -0.438 -14.562 1.00 0.00 C ATOM 1411 C GLU A 90 -2.677 -1.898 -14.232 1.00 0.00 C ATOM 1412 O GLU A 90 -3.788 -2.390 -14.245 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.762 -0.311 -15.928 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.072 1.044 -16.047 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.643 1.812 -17.241 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -2.856 1.889 -17.346 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -0.858 2.313 -18.028 1.00 0.00 O ATOM 1418 H GLU A 90 -0.591 0.450 -13.908 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.352 0.125 -14.531 1.00 0.00 H ATOM 1420 1HB GLU A 90 -1.031 -1.097 -16.042 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.501 -0.398 -16.691 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.238 1.604 -15.142 1.00 0.00 H ATOM 1423 2HG GLU A 90 -0.014 0.894 -16.188 1.00 0.00 H ATOM 1424 N THR A 91 -1.621 -2.581 -13.918 1.00 0.00 N ATOM 1425 CA THR A 91 -1.741 -4.019 -13.556 1.00 0.00 C ATOM 1426 C THR A 91 -2.679 -4.169 -12.355 1.00 0.00 C ATOM 1427 O THR A 91 -3.491 -5.070 -12.300 1.00 0.00 O ATOM 1428 CB THR A 91 -0.323 -4.456 -13.191 1.00 0.00 C ATOM 1429 OG1 THR A 91 0.597 -3.910 -14.125 1.00 0.00 O ATOM 1430 CG2 THR A 91 -0.238 -5.982 -13.217 1.00 0.00 C ATOM 1431 H THR A 91 -0.744 -2.136 -13.912 1.00 0.00 H ATOM 1432 HA THR A 91 -2.102 -4.593 -14.395 1.00 0.00 H ATOM 1433 HB THR A 91 -0.082 -4.104 -12.199 1.00 0.00 H ATOM 1434 HG1 THR A 91 1.470 -3.919 -13.723 1.00 0.00 H ATOM 1435 1HG2 THR A 91 0.533 -6.287 -13.910 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -1.187 -6.389 -13.534 1.00 0.00 H ATOM 1437 3HG2 THR A 91 0.000 -6.346 -12.230 1.00 0.00 H ATOM 1438 N PHE A 92 -2.577 -3.286 -11.393 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.465 -3.371 -10.204 1.00 0.00 C ATOM 1440 C PHE A 92 -4.896 -2.989 -10.601 1.00 0.00 C ATOM 1441 O PHE A 92 -5.857 -3.554 -10.116 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.870 -2.364 -9.216 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.926 -1.897 -8.247 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -4.303 -2.708 -7.172 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -4.524 -0.647 -8.426 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -5.280 -2.267 -6.273 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -5.502 -0.206 -7.528 1.00 0.00 C ATOM 1448 CZ PHE A 92 -5.880 -1.015 -6.450 1.00 0.00 C ATOM 1449 H PHE A 92 -1.920 -2.559 -11.456 1.00 0.00 H ATOM 1450 HA PHE A 92 -3.441 -4.363 -9.783 1.00 0.00 H ATOM 1451 1HB PHE A 92 -2.068 -2.833 -8.668 1.00 0.00 H ATOM 1452 2HB PHE A 92 -2.484 -1.516 -9.760 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -3.839 -3.673 -7.036 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -4.230 -0.026 -9.259 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -5.572 -2.893 -5.442 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -5.964 0.760 -7.666 1.00 0.00 H ATOM 1457 HZ PHE A 92 -6.635 -0.675 -5.756 1.00 0.00 H ATOM 1458 N ASP A 93 -5.044 -2.040 -11.488 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.412 -1.632 -11.921 1.00 0.00 C ATOM 1460 C ASP A 93 -7.074 -2.783 -12.672 1.00 0.00 C ATOM 1461 O ASP A 93 -8.187 -3.172 -12.379 1.00 0.00 O ATOM 1462 CB ASP A 93 -6.201 -0.440 -12.853 1.00 0.00 C ATOM 1463 CG ASP A 93 -7.283 0.607 -12.589 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -7.139 1.718 -13.072 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -8.240 0.280 -11.907 1.00 0.00 O ATOM 1466 H ASP A 93 -4.256 -1.602 -11.872 1.00 0.00 H ATOM 1467 HA ASP A 93 -7.009 -1.341 -11.074 1.00 0.00 H ATOM 1468 1HB ASP A 93 -5.226 -0.011 -12.673 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.264 -0.771 -13.879 1.00 0.00 H ATOM 1470 N SER A 94 -6.394 -3.339 -13.634 1.00 0.00 N ATOM 1471 CA SER A 94 -6.989 -4.474 -14.392 1.00 0.00 C ATOM 1472 C SER A 94 -7.499 -5.521 -13.401 1.00 0.00 C ATOM 1473 O SER A 94 -8.525 -6.138 -13.605 1.00 0.00 O ATOM 1474 CB SER A 94 -5.845 -5.035 -15.235 1.00 0.00 C ATOM 1475 OG SER A 94 -4.612 -4.791 -14.573 1.00 0.00 O ATOM 1476 H SER A 94 -5.492 -3.013 -13.852 1.00 0.00 H ATOM 1477 HA SER A 94 -7.790 -4.129 -15.026 1.00 0.00 H ATOM 1478 1HB SER A 94 -5.975 -6.098 -15.362 1.00 0.00 H ATOM 1479 2HB SER A 94 -5.847 -4.556 -16.206 1.00 0.00 H ATOM 1480 HG SER A 94 -3.974 -4.506 -15.232 1.00 0.00 H ATOM 1481 N LYS A 95 -6.801 -5.707 -12.316 1.00 0.00 N ATOM 1482 CA LYS A 95 -7.257 -6.691 -11.298 1.00 0.00 C ATOM 1483 C LYS A 95 -8.578 -6.209 -10.700 1.00 0.00 C ATOM 1484 O LYS A 95 -9.448 -6.986 -10.358 1.00 0.00 O ATOM 1485 CB LYS A 95 -6.163 -6.694 -10.232 1.00 0.00 C ATOM 1486 CG LYS A 95 -4.790 -6.835 -10.896 1.00 0.00 C ATOM 1487 CD LYS A 95 -4.248 -8.244 -10.658 1.00 0.00 C ATOM 1488 CE LYS A 95 -3.217 -8.577 -11.737 1.00 0.00 C ATOM 1489 NZ LYS A 95 -2.260 -9.511 -11.081 1.00 0.00 N ATOM 1490 H LYS A 95 -5.985 -5.186 -12.161 1.00 0.00 H ATOM 1491 HA LYS A 95 -7.363 -7.673 -11.732 1.00 0.00 H ATOM 1492 1HB LYS A 95 -6.200 -5.767 -9.678 1.00 0.00 H ATOM 1493 2HB LYS A 95 -6.322 -7.520 -9.558 1.00 0.00 H ATOM 1494 1HG LYS A 95 -4.879 -6.663 -11.958 1.00 0.00 H ATOM 1495 2HG LYS A 95 -4.110 -6.115 -10.470 1.00 0.00 H ATOM 1496 1HD LYS A 95 -3.784 -8.291 -9.684 1.00 0.00 H ATOM 1497 2HD LYS A 95 -5.060 -8.953 -10.706 1.00 0.00 H ATOM 1498 1HE LYS A 95 -3.698 -9.057 -12.579 1.00 0.00 H ATOM 1499 2HE LYS A 95 -2.703 -7.684 -12.055 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -1.575 -9.855 -11.784 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -2.781 -10.318 -10.681 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -1.753 -9.014 -10.322 1.00 0.00 H ATOM 1503 N LEU A 96 -8.723 -4.920 -10.577 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.965 -4.342 -10.010 1.00 0.00 C ATOM 1505 C LEU A 96 -11.041 -4.234 -11.092 1.00 0.00 C ATOM 1506 O LEU A 96 -12.208 -4.467 -10.845 1.00 0.00 O ATOM 1507 CB LEU A 96 -9.543 -2.947 -9.556 1.00 0.00 C ATOM 1508 CG LEU A 96 -9.099 -2.980 -8.095 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.469 -1.634 -7.729 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -10.310 -3.232 -7.196 1.00 0.00 C ATOM 1511 H LEU A 96 -8.004 -4.320 -10.860 1.00 0.00 H ATOM 1512 HA LEU A 96 -10.316 -4.920 -9.170 1.00 0.00 H ATOM 1513 1HB LEU A 96 -8.721 -2.608 -10.172 1.00 0.00 H ATOM 1514 2HB LEU A 96 -10.371 -2.273 -9.668 1.00 0.00 H ATOM 1515 HG LEU A 96 -8.373 -3.768 -7.956 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -8.121 -1.666 -6.707 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -9.205 -0.850 -7.835 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -7.636 -1.438 -8.387 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -11.172 -3.455 -7.808 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -10.507 -2.351 -6.603 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -10.106 -4.068 -6.544 1.00 0.00 H ATOM 1522 N ARG A 97 -10.660 -3.868 -12.287 1.00 0.00 N ATOM 1523 CA ARG A 97 -11.667 -3.729 -13.378 1.00 0.00 C ATOM 1524 C ARG A 97 -12.517 -4.997 -13.496 1.00 0.00 C ATOM 1525 O ARG A 97 -13.681 -4.938 -13.836 1.00 0.00 O ATOM 1526 CB ARG A 97 -10.857 -3.509 -14.654 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.193 -2.132 -14.613 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.311 -1.953 -15.850 1.00 0.00 C ATOM 1529 NE ARG A 97 -10.081 -1.039 -16.737 1.00 0.00 N ATOM 1530 CZ ARG A 97 -10.209 -1.314 -18.006 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -10.794 -2.419 -18.377 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -9.750 -0.484 -18.902 1.00 0.00 N ATOM 1533 H ARG A 97 -9.714 -3.674 -12.463 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.298 -2.875 -13.196 1.00 0.00 H ATOM 1535 1HB ARG A 97 -10.099 -4.274 -14.736 1.00 0.00 H ATOM 1536 2HB ARG A 97 -11.517 -3.561 -15.505 1.00 0.00 H ATOM 1537 1HG ARG A 97 -10.955 -1.366 -14.603 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.585 -2.049 -13.725 1.00 0.00 H ATOM 1539 1HD ARG A 97 -8.365 -1.506 -15.574 1.00 0.00 H ATOM 1540 2HD ARG A 97 -9.154 -2.899 -16.341 1.00 0.00 H ATOM 1541 HE ARG A 97 -10.496 -0.231 -16.368 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -11.145 -3.054 -17.690 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -10.893 -2.630 -19.350 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -9.302 0.364 -18.615 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -9.844 -0.694 -19.875 1.00 0.00 H ATOM 1546 N LYS A 98 -11.955 -6.143 -13.225 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.761 -7.390 -13.333 1.00 0.00 C ATOM 1548 C LYS A 98 -13.629 -7.560 -12.094 1.00 0.00 C ATOM 1549 O LYS A 98 -14.581 -8.315 -12.080 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.742 -8.520 -13.454 1.00 0.00 C ATOM 1551 CG LYS A 98 -10.681 -8.144 -14.490 1.00 0.00 C ATOM 1552 CD LYS A 98 -11.314 -8.089 -15.880 1.00 0.00 C ATOM 1553 CE LYS A 98 -10.235 -7.758 -16.915 1.00 0.00 C ATOM 1554 NZ LYS A 98 -10.908 -7.899 -18.235 1.00 0.00 N ATOM 1555 H LYS A 98 -11.015 -6.184 -12.954 1.00 0.00 H ATOM 1556 HA LYS A 98 -13.377 -7.348 -14.201 1.00 0.00 H ATOM 1557 1HB LYS A 98 -11.269 -8.682 -12.495 1.00 0.00 H ATOM 1558 2HB LYS A 98 -12.243 -9.425 -13.766 1.00 0.00 H ATOM 1559 1HG LYS A 98 -10.264 -7.178 -14.248 1.00 0.00 H ATOM 1560 2HG LYS A 98 -9.899 -8.881 -14.482 1.00 0.00 H ATOM 1561 1HD LYS A 98 -11.759 -9.046 -16.113 1.00 0.00 H ATOM 1562 2HD LYS A 98 -12.075 -7.323 -15.899 1.00 0.00 H ATOM 1563 1HE LYS A 98 -9.883 -6.745 -16.776 1.00 0.00 H ATOM 1564 2HE LYS A 98 -9.417 -8.456 -16.840 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -10.193 -7.917 -18.989 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -11.551 -7.095 -18.385 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -11.451 -8.786 -18.255 1.00 0.00 H ATOM 1568 N ILE A 99 -13.316 -6.840 -11.068 1.00 0.00 N ATOM 1569 CA ILE A 99 -14.123 -6.915 -9.822 1.00 0.00 C ATOM 1570 C ILE A 99 -14.949 -5.637 -9.694 1.00 0.00 C ATOM 1571 O ILE A 99 -15.791 -5.509 -8.828 1.00 0.00 O ATOM 1572 CB ILE A 99 -13.099 -7.006 -8.694 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -12.011 -8.011 -9.075 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.790 -7.464 -7.407 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.953 -8.066 -7.972 1.00 0.00 C ATOM 1576 H ILE A 99 -12.555 -6.228 -11.123 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.758 -7.788 -9.827 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.656 -6.033 -8.538 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -12.454 -8.989 -9.200 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -11.550 -7.704 -10.001 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -14.567 -8.174 -7.648 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -14.225 -6.610 -6.906 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -13.066 -7.932 -6.756 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -11.329 -8.646 -7.143 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.729 -7.064 -7.639 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -10.055 -8.526 -8.358 1.00 0.00 H ATOM 1587 N PHE A 100 -14.696 -4.684 -10.552 1.00 0.00 N ATOM 1588 CA PHE A 100 -15.441 -3.401 -10.488 1.00 0.00 C ATOM 1589 C PHE A 100 -15.867 -2.956 -11.894 1.00 0.00 C ATOM 1590 O PHE A 100 -16.462 -1.911 -12.066 1.00 0.00 O ATOM 1591 CB PHE A 100 -14.431 -2.425 -9.900 1.00 0.00 C ATOM 1592 CG PHE A 100 -14.814 -2.083 -8.479 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -14.164 -2.713 -7.413 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -15.815 -1.136 -8.227 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -14.511 -2.398 -6.094 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -16.163 -0.820 -6.908 1.00 0.00 C ATOM 1597 CZ PHE A 100 -15.512 -1.451 -5.842 1.00 0.00 C ATOM 1598 H PHE A 100 -14.001 -4.807 -11.233 1.00 0.00 H ATOM 1599 HA PHE A 100 -16.296 -3.488 -9.838 1.00 0.00 H ATOM 1600 1HB PHE A 100 -13.452 -2.880 -9.906 1.00 0.00 H ATOM 1601 2HB PHE A 100 -14.412 -1.535 -10.498 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -13.392 -3.444 -7.608 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -16.319 -0.650 -9.049 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -14.008 -2.884 -5.271 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -16.935 -0.091 -6.712 1.00 0.00 H ATOM 1606 HZ PHE A 100 -15.780 -1.208 -4.824 1.00 0.00 H ATOM 1607 N ASN A 101 -15.567 -3.747 -12.896 1.00 0.00 N ATOM 1608 CA ASN A 101 -15.955 -3.396 -14.301 1.00 0.00 C ATOM 1609 C ASN A 101 -15.384 -2.044 -14.734 1.00 0.00 C ATOM 1610 O ASN A 101 -15.718 -1.528 -15.783 1.00 0.00 O ATOM 1611 CB ASN A 101 -17.469 -3.329 -14.256 1.00 0.00 C ATOM 1612 CG ASN A 101 -18.000 -2.683 -15.538 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -18.244 -3.359 -16.517 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -18.192 -1.392 -15.575 1.00 0.00 N ATOM 1615 H ASN A 101 -15.093 -4.582 -12.725 1.00 0.00 H ATOM 1616 HA ASN A 101 -15.644 -4.170 -14.981 1.00 0.00 H ATOM 1617 1HB ASN A 101 -17.871 -4.326 -14.156 1.00 0.00 H ATOM 1618 2HB ASN A 101 -17.758 -2.736 -13.407 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -17.995 -0.844 -14.786 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -18.532 -0.969 -16.391 1.00 0.00 H ATOM 1621 N ASN A 102 -14.535 -1.464 -13.945 1.00 0.00 N ATOM 1622 CA ASN A 102 -13.953 -0.142 -14.319 1.00 0.00 C ATOM 1623 C ASN A 102 -12.598 0.062 -13.639 1.00 0.00 C ATOM 1624 O ASN A 102 -12.096 -0.809 -12.957 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.957 0.891 -13.816 1.00 0.00 C ATOM 1626 CG ASN A 102 -15.389 0.536 -12.392 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -14.563 0.277 -11.540 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -16.660 0.515 -12.094 1.00 0.00 N ATOM 1629 H ASN A 102 -14.282 -1.895 -13.111 1.00 0.00 H ATOM 1630 HA ASN A 102 -13.852 -0.065 -15.389 1.00 0.00 H ATOM 1631 1HB ASN A 102 -14.492 1.865 -13.819 1.00 0.00 H ATOM 1632 2HB ASN A 102 -15.820 0.900 -14.462 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -17.328 0.724 -12.781 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -16.947 0.292 -11.184 1.00 0.00 H ATOM 1635 N GLY A 103 -12.005 1.211 -13.819 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.684 1.475 -13.186 1.00 0.00 C ATOM 1637 C GLY A 103 -10.869 2.399 -11.983 1.00 0.00 C ATOM 1638 O GLY A 103 -11.936 2.939 -11.759 1.00 0.00 O ATOM 1639 H GLY A 103 -12.433 1.904 -14.369 1.00 0.00 H ATOM 1640 1HA GLY A 103 -10.248 0.542 -12.861 1.00 0.00 H ATOM 1641 2HA GLY A 103 -10.031 1.949 -13.901 1.00 0.00 H ATOM 1642 N LEU A 104 -9.838 2.590 -11.209 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.954 3.484 -10.022 1.00 0.00 C ATOM 1644 C LEU A 104 -10.580 4.817 -10.433 1.00 0.00 C ATOM 1645 O LEU A 104 -11.516 5.293 -9.819 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.518 3.687 -9.541 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.138 2.556 -8.587 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -7.971 1.255 -9.374 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.822 2.903 -7.891 1.00 0.00 C ATOM 1650 H LEU A 104 -8.986 2.149 -11.410 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.540 3.011 -9.249 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.849 3.684 -10.389 1.00 0.00 H ATOM 1653 2HB LEU A 104 -8.442 4.630 -9.023 1.00 0.00 H ATOM 1654 HG LEU A 104 -8.918 2.433 -7.848 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -7.610 0.480 -8.714 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -7.262 1.406 -10.173 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -8.924 0.960 -9.789 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -5.995 2.649 -8.538 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.746 2.342 -6.971 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -6.798 3.960 -7.672 1.00 0.00 H ATOM 1661 N ARG A 105 -10.076 5.422 -11.471 1.00 0.00 N ATOM 1662 CA ARG A 105 -10.648 6.723 -11.927 1.00 0.00 C ATOM 1663 C ARG A 105 -12.175 6.635 -11.979 1.00 0.00 C ATOM 1664 O ARG A 105 -12.871 7.561 -11.611 1.00 0.00 O ATOM 1665 CB ARG A 105 -10.071 6.964 -13.325 1.00 0.00 C ATOM 1666 CG ARG A 105 -10.001 5.646 -14.092 1.00 0.00 C ATOM 1667 CD ARG A 105 -8.536 5.234 -14.264 1.00 0.00 C ATOM 1668 NE ARG A 105 -8.232 5.473 -15.702 1.00 0.00 N ATOM 1669 CZ ARG A 105 -8.306 6.681 -16.193 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -7.283 7.487 -16.103 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -9.403 7.084 -16.773 1.00 0.00 N ATOM 1672 H ARG A 105 -9.325 5.019 -11.954 1.00 0.00 H ATOM 1673 HA ARG A 105 -10.344 7.513 -11.266 1.00 0.00 H ATOM 1674 1HB ARG A 105 -10.705 7.655 -13.859 1.00 0.00 H ATOM 1675 2HB ARG A 105 -9.079 7.380 -13.237 1.00 0.00 H ATOM 1676 1HG ARG A 105 -10.527 4.885 -13.536 1.00 0.00 H ATOM 1677 2HG ARG A 105 -10.457 5.769 -15.062 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.900 5.843 -13.637 1.00 0.00 H ATOM 1679 2HD ARG A 105 -8.410 4.188 -14.029 1.00 0.00 H ATOM 1680 HE ARG A 105 -7.978 4.725 -16.280 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -6.441 7.180 -15.658 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -7.340 8.412 -16.478 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -10.187 6.466 -16.841 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -9.460 8.008 -17.149 1.00 0.00 H ATOM 1685 N ASP A 106 -12.703 5.528 -12.423 1.00 0.00 N ATOM 1686 CA ASP A 106 -14.182 5.383 -12.484 1.00 0.00 C ATOM 1687 C ASP A 106 -14.737 5.217 -11.069 1.00 0.00 C ATOM 1688 O ASP A 106 -15.913 5.396 -10.825 1.00 0.00 O ATOM 1689 CB ASP A 106 -14.421 4.121 -13.309 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.613 4.496 -14.780 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -14.851 5.663 -15.047 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -14.519 3.611 -15.614 1.00 0.00 O ATOM 1693 H ASP A 106 -12.129 4.787 -12.707 1.00 0.00 H ATOM 1694 HA ASP A 106 -14.625 6.235 -12.972 1.00 0.00 H ATOM 1695 1HB ASP A 106 -13.570 3.463 -13.213 1.00 0.00 H ATOM 1696 2HB ASP A 106 -15.307 3.617 -12.949 1.00 0.00 H ATOM 1697 N LEU A 107 -13.892 4.873 -10.134 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.367 4.691 -8.730 1.00 0.00 C ATOM 1699 C LEU A 107 -14.516 6.049 -8.034 1.00 0.00 C ATOM 1700 O LEU A 107 -15.073 6.148 -6.960 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.285 3.853 -8.043 1.00 0.00 C ATOM 1702 CG LEU A 107 -13.243 2.459 -8.669 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -12.125 1.644 -8.017 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.584 1.758 -8.441 1.00 0.00 C ATOM 1705 H LEU A 107 -12.944 4.735 -10.359 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.304 4.160 -8.718 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.325 4.333 -8.165 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.513 3.766 -6.991 1.00 0.00 H ATOM 1709 HG LEU A 107 -13.055 2.545 -9.730 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.663 2.230 -7.236 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -11.386 1.389 -8.761 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -12.538 0.740 -7.594 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -15.200 2.362 -7.790 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -14.413 0.795 -7.982 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -15.086 1.622 -9.387 1.00 0.00 H ATOM 1716 N GLN A 108 -14.022 7.096 -8.636 1.00 0.00 N ATOM 1717 CA GLN A 108 -14.143 8.440 -8.000 1.00 0.00 C ATOM 1718 C GLN A 108 -14.259 9.529 -9.068 1.00 0.00 C ATOM 1719 O GLN A 108 -14.789 9.309 -10.139 1.00 0.00 O ATOM 1720 CB GLN A 108 -12.855 8.621 -7.203 1.00 0.00 C ATOM 1721 CG GLN A 108 -11.669 8.651 -8.165 1.00 0.00 C ATOM 1722 CD GLN A 108 -10.494 9.375 -7.506 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -9.758 10.087 -8.160 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -10.284 9.222 -6.227 1.00 0.00 N ATOM 1725 H GLN A 108 -13.576 7.001 -9.503 1.00 0.00 H ATOM 1726 HA GLN A 108 -14.990 8.469 -7.338 1.00 0.00 H ATOM 1727 1HB GLN A 108 -12.900 9.551 -6.654 1.00 0.00 H ATOM 1728 2HB GLN A 108 -12.738 7.799 -6.514 1.00 0.00 H ATOM 1729 1HG GLN A 108 -11.381 7.640 -8.408 1.00 0.00 H ATOM 1730 2HG GLN A 108 -11.949 9.174 -9.068 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -10.877 8.647 -5.699 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -9.535 9.683 -5.794 1.00 0.00 H ATOM 1733 N ASN A 109 -13.763 10.703 -8.784 1.00 0.00 N ATOM 1734 CA ASN A 109 -13.844 11.802 -9.785 1.00 0.00 C ATOM 1735 C ASN A 109 -15.301 12.038 -10.188 1.00 0.00 C ATOM 1736 O ASN A 109 -15.583 12.581 -11.237 1.00 0.00 O ATOM 1737 CB ASN A 109 -13.028 11.304 -10.978 1.00 0.00 C ATOM 1738 CG ASN A 109 -11.635 11.935 -10.944 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -11.244 12.621 -11.868 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -10.864 11.732 -9.911 1.00 0.00 N ATOM 1741 H ASN A 109 -13.338 10.860 -7.915 1.00 0.00 H ATOM 1742 HA ASN A 109 -13.409 12.706 -9.390 1.00 0.00 H ATOM 1743 1HB ASN A 109 -12.935 10.228 -10.926 1.00 0.00 H ATOM 1744 2HB ASN A 109 -13.524 11.578 -11.896 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -11.179 11.177 -9.167 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -9.971 12.133 -9.879 1.00 0.00 H ATOM 1747 N GLY A 110 -16.230 11.630 -9.365 1.00 0.00 N ATOM 1748 CA GLY A 110 -17.667 11.832 -9.713 1.00 0.00 C ATOM 1749 C GLY A 110 -18.517 11.887 -8.441 1.00 0.00 C ATOM 1750 O GLY A 110 -19.387 12.724 -8.303 1.00 0.00 O ATOM 1751 H GLY A 110 -15.982 11.191 -8.522 1.00 0.00 H ATOM 1752 1HA GLY A 110 -17.776 12.759 -10.256 1.00 0.00 H ATOM 1753 2HA GLY A 110 -18.004 11.013 -10.330 1.00 0.00 H ATOM 1754 N ARG A 111 -18.285 11.000 -7.512 1.00 0.00 N ATOM 1755 CA ARG A 111 -19.092 11.006 -6.260 1.00 0.00 C ATOM 1756 C ARG A 111 -18.263 11.539 -5.092 1.00 0.00 C ATOM 1757 O ARG A 111 -18.112 12.731 -4.917 1.00 0.00 O ATOM 1758 CB ARG A 111 -19.481 9.543 -6.038 1.00 0.00 C ATOM 1759 CG ARG A 111 -20.480 9.114 -7.113 1.00 0.00 C ATOM 1760 CD ARG A 111 -20.864 7.648 -6.899 1.00 0.00 C ATOM 1761 NE ARG A 111 -19.569 6.912 -6.876 1.00 0.00 N ATOM 1762 CZ ARG A 111 -19.166 6.266 -7.937 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -19.979 5.455 -8.555 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -17.949 6.431 -8.379 1.00 0.00 N ATOM 1765 H ARG A 111 -17.585 10.326 -7.638 1.00 0.00 H ATOM 1766 HA ARG A 111 -19.974 11.598 -6.382 1.00 0.00 H ATOM 1767 1HB ARG A 111 -18.598 8.923 -6.098 1.00 0.00 H ATOM 1768 2HB ARG A 111 -19.933 9.435 -5.064 1.00 0.00 H ATOM 1769 1HG ARG A 111 -21.364 9.731 -7.047 1.00 0.00 H ATOM 1770 2HG ARG A 111 -20.031 9.228 -8.087 1.00 0.00 H ATOM 1771 1HD ARG A 111 -21.383 7.531 -5.959 1.00 0.00 H ATOM 1772 2HD ARG A 111 -21.477 7.296 -7.715 1.00 0.00 H ATOM 1773 HE ARG A 111 -19.021 6.911 -6.064 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -20.912 5.328 -8.217 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -19.671 4.960 -9.368 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -17.324 7.053 -7.905 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -17.640 5.935 -9.190 1.00 0.00 H ATOM 1778 N ASP A 112 -17.731 10.665 -4.295 1.00 0.00 N ATOM 1779 CA ASP A 112 -16.913 11.113 -3.130 1.00 0.00 C ATOM 1780 C ASP A 112 -15.443 11.248 -3.535 1.00 0.00 C ATOM 1781 O ASP A 112 -15.061 10.913 -4.638 1.00 0.00 O ATOM 1782 CB ASP A 112 -17.085 10.014 -2.081 1.00 0.00 C ATOM 1783 CG ASP A 112 -18.044 10.496 -0.992 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -19.237 10.294 -1.149 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -17.569 11.062 -0.021 1.00 0.00 O ATOM 1786 H ASP A 112 -17.872 9.716 -4.459 1.00 0.00 H ATOM 1787 HA ASP A 112 -17.287 12.050 -2.748 1.00 0.00 H ATOM 1788 1HB ASP A 112 -17.488 9.128 -2.551 1.00 0.00 H ATOM 1789 2HB ASP A 112 -16.126 9.784 -1.640 1.00 0.00 H ATOM 1790 N GLU A 113 -14.615 11.736 -2.651 1.00 0.00 N ATOM 1791 CA GLU A 113 -13.171 11.890 -2.990 1.00 0.00 C ATOM 1792 C GLU A 113 -12.309 11.026 -2.065 1.00 0.00 C ATOM 1793 O GLU A 113 -11.173 11.351 -1.779 1.00 0.00 O ATOM 1794 CB GLU A 113 -12.872 13.375 -2.776 1.00 0.00 C ATOM 1795 CG GLU A 113 -12.179 13.939 -4.017 1.00 0.00 C ATOM 1796 CD GLU A 113 -13.160 14.822 -4.792 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -13.279 15.986 -4.443 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -13.774 14.321 -5.718 1.00 0.00 O ATOM 1799 H GLU A 113 -14.943 12.001 -1.765 1.00 0.00 H ATOM 1800 HA GLU A 113 -12.998 11.626 -4.021 1.00 0.00 H ATOM 1801 1HB GLU A 113 -13.796 13.908 -2.605 1.00 0.00 H ATOM 1802 2HB GLU A 113 -12.224 13.492 -1.921 1.00 0.00 H ATOM 1803 1HG GLU A 113 -11.324 14.527 -3.717 1.00 0.00 H ATOM 1804 2HG GLU A 113 -11.853 13.126 -4.650 1.00 0.00 H ATOM 1805 N ASN A 114 -12.833 9.926 -1.596 1.00 0.00 N ATOM 1806 CA ASN A 114 -12.035 9.047 -0.694 1.00 0.00 C ATOM 1807 C ASN A 114 -12.429 7.581 -0.893 1.00 0.00 C ATOM 1808 O ASN A 114 -13.400 7.107 -0.339 1.00 0.00 O ATOM 1809 CB ASN A 114 -12.382 9.506 0.721 1.00 0.00 C ATOM 1810 CG ASN A 114 -13.901 9.589 0.876 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -14.636 9.215 -0.016 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -14.406 10.068 1.980 1.00 0.00 N ATOM 1813 H ASN A 114 -13.751 9.677 -1.838 1.00 0.00 H ATOM 1814 HA ASN A 114 -10.981 9.181 -0.876 1.00 0.00 H ATOM 1815 1HB ASN A 114 -11.985 8.799 1.433 1.00 0.00 H ATOM 1816 2HB ASN A 114 -11.950 10.479 0.900 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -13.812 10.368 2.700 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -15.377 10.128 2.089 1.00 0.00 H ATOM 1819 N LEU A 115 -11.678 6.860 -1.680 1.00 0.00 N ATOM 1820 CA LEU A 115 -12.005 5.424 -1.913 1.00 0.00 C ATOM 1821 C LEU A 115 -11.582 4.584 -0.704 1.00 0.00 C ATOM 1822 O LEU A 115 -10.553 3.937 -0.716 1.00 0.00 O ATOM 1823 CB LEU A 115 -11.192 5.030 -3.145 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.449 6.032 -4.269 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.682 5.604 -5.520 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -12.946 6.076 -4.583 1.00 0.00 C ATOM 1827 H LEU A 115 -10.898 7.261 -2.115 1.00 0.00 H ATOM 1828 HA LEU A 115 -13.058 5.302 -2.109 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.141 5.028 -2.896 1.00 0.00 H ATOM 1830 2HB LEU A 115 -11.486 4.044 -3.470 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.115 7.014 -3.961 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -10.454 4.549 -5.458 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -9.764 6.167 -5.591 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -11.287 5.789 -6.395 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -13.387 6.943 -4.113 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -13.419 5.182 -4.202 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -13.089 6.133 -5.651 1.00 0.00 H ATOM 1838 N SER A 116 -12.365 4.591 0.340 1.00 0.00 N ATOM 1839 CA SER A 116 -12.003 3.794 1.549 1.00 0.00 C ATOM 1840 C SER A 116 -13.223 3.028 2.064 1.00 0.00 C ATOM 1841 O SER A 116 -13.192 2.431 3.122 1.00 0.00 O ATOM 1842 CB SER A 116 -11.548 4.826 2.578 1.00 0.00 C ATOM 1843 OG SER A 116 -12.498 5.881 2.635 1.00 0.00 O ATOM 1844 H SER A 116 -13.190 5.121 0.332 1.00 0.00 H ATOM 1845 HA SER A 116 -11.196 3.115 1.325 1.00 0.00 H ATOM 1846 1HB SER A 116 -11.475 4.362 3.547 1.00 0.00 H ATOM 1847 2HB SER A 116 -10.580 5.214 2.293 1.00 0.00 H ATOM 1848 HG SER A 116 -12.225 6.560 2.013 1.00 0.00 H ATOM 1849 N GLN A 117 -14.299 3.047 1.327 1.00 0.00 N ATOM 1850 CA GLN A 117 -15.526 2.325 1.776 1.00 0.00 C ATOM 1851 C GLN A 117 -15.428 0.841 1.416 1.00 0.00 C ATOM 1852 O GLN A 117 -15.655 -0.023 2.240 1.00 0.00 O ATOM 1853 CB GLN A 117 -16.676 2.983 1.010 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.583 4.507 1.131 1.00 0.00 C ATOM 1855 CD GLN A 117 -16.899 5.141 -0.221 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -17.717 4.638 -0.966 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -16.281 6.233 -0.573 1.00 0.00 N ATOM 1858 H GLN A 117 -14.304 3.539 0.481 1.00 0.00 H ATOM 1859 HA GLN A 117 -15.670 2.449 2.838 1.00 0.00 H ATOM 1860 1HB GLN A 117 -16.619 2.701 -0.031 1.00 0.00 H ATOM 1861 2HB GLN A 117 -17.616 2.649 1.422 1.00 0.00 H ATOM 1862 1HG GLN A 117 -17.294 4.854 1.866 1.00 0.00 H ATOM 1863 2HG GLN A 117 -15.587 4.789 1.433 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -15.620 6.639 0.027 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -16.474 6.647 -1.437 1.00 0.00 H ATOM 1866 N TYR A 118 -15.096 0.535 0.191 1.00 0.00 N ATOM 1867 CA TYR A 118 -14.990 -0.896 -0.219 1.00 0.00 C ATOM 1868 C TYR A 118 -13.858 -1.583 0.551 1.00 0.00 C ATOM 1869 O TYR A 118 -13.987 -2.710 0.989 1.00 0.00 O ATOM 1870 CB TYR A 118 -14.682 -0.854 -1.716 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.885 -0.321 -2.458 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -17.117 -0.979 -2.357 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -15.770 0.833 -3.241 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -18.234 -0.483 -3.041 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -16.887 1.329 -3.926 1.00 0.00 C ATOM 1876 CZ TYR A 118 -18.118 0.671 -3.825 1.00 0.00 C ATOM 1877 OH TYR A 118 -19.220 1.160 -4.500 1.00 0.00 O ATOM 1878 H TYR A 118 -14.920 1.246 -0.460 1.00 0.00 H ATOM 1879 HA TYR A 118 -15.924 -1.405 -0.050 1.00 0.00 H ATOM 1880 1HB TYR A 118 -13.833 -0.209 -1.891 1.00 0.00 H ATOM 1881 2HB TYR A 118 -14.455 -1.851 -2.066 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -17.204 -1.870 -1.752 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -14.820 1.341 -3.320 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -19.183 -0.990 -2.963 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -16.798 2.218 -4.531 1.00 0.00 H ATOM 1886 HH TYR A 118 -18.926 1.472 -5.360 1.00 0.00 H ATOM 1887 N GLY A 119 -12.752 -0.915 0.719 1.00 0.00 N ATOM 1888 CA GLY A 119 -11.615 -1.531 1.461 1.00 0.00 C ATOM 1889 C GLY A 119 -10.510 -1.912 0.476 1.00 0.00 C ATOM 1890 O GLY A 119 -9.338 -1.748 0.749 1.00 0.00 O ATOM 1891 H GLY A 119 -12.668 -0.007 0.358 1.00 0.00 H ATOM 1892 1HA GLY A 119 -11.229 -0.821 2.180 1.00 0.00 H ATOM 1893 2HA GLY A 119 -11.956 -2.415 1.976 1.00 0.00 H ATOM 1894 N ILE A 120 -10.876 -2.416 -0.673 1.00 0.00 N ATOM 1895 CA ILE A 120 -9.849 -2.804 -1.683 1.00 0.00 C ATOM 1896 C ILE A 120 -8.656 -3.481 -1.002 1.00 0.00 C ATOM 1897 O ILE A 120 -7.533 -3.383 -1.454 1.00 0.00 O ATOM 1898 CB ILE A 120 -9.425 -1.487 -2.337 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -10.603 -0.912 -3.128 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -8.254 -1.738 -3.286 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -10.637 0.608 -2.960 1.00 0.00 C ATOM 1902 H ILE A 120 -11.828 -2.537 -0.873 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.280 -3.458 -2.424 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.125 -0.785 -1.573 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -10.487 -1.157 -4.174 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -11.526 -1.334 -2.761 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.248 -2.776 -3.583 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -7.327 -1.503 -2.784 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -8.359 -1.114 -4.161 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -11.496 1.009 -3.480 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -9.735 1.036 -3.372 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -10.705 0.853 -1.911 1.00 0.00 H ATOM 1913 N VAL A 121 -8.893 -4.172 0.080 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.774 -4.862 0.788 1.00 0.00 C ATOM 1915 C VAL A 121 -6.847 -5.533 -0.231 1.00 0.00 C ATOM 1916 O VAL A 121 -7.289 -6.246 -1.109 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.460 -5.902 1.680 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.485 -7.036 2.013 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -8.918 -5.229 2.976 1.00 0.00 C ATOM 1920 H VAL A 121 -9.808 -4.242 0.425 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.224 -4.161 1.395 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.318 -6.308 1.163 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -7.088 -7.451 1.097 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -8.005 -7.808 2.560 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -6.675 -6.650 2.614 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -9.033 -5.974 3.749 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -9.864 -4.735 2.809 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -8.181 -4.501 3.283 1.00 0.00 H ATOM 1929 N CYS A 122 -5.565 -5.307 -0.123 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.612 -5.929 -1.092 1.00 0.00 C ATOM 1931 C CYS A 122 -3.208 -6.022 -0.483 1.00 0.00 C ATOM 1932 O CYS A 122 -2.785 -5.154 0.252 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.607 -4.984 -2.294 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.866 -3.405 -1.812 1.00 0.00 S ATOM 1935 H CYS A 122 -5.230 -4.723 0.591 1.00 0.00 H ATOM 1936 HA CYS A 122 -4.961 -6.904 -1.392 1.00 0.00 H ATOM 1937 1HB CYS A 122 -4.031 -5.420 -3.094 1.00 0.00 H ATOM 1938 2HB CYS A 122 -5.622 -4.818 -2.627 1.00 0.00 H ATOM 1939 HG CYS A 122 -2.948 -3.567 -1.582 1.00 0.00 H ATOM 1940 N LYS A 123 -2.477 -7.062 -0.793 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.097 -7.192 -0.237 1.00 0.00 C ATOM 1942 C LYS A 123 -0.121 -6.458 -1.158 1.00 0.00 C ATOM 1943 O LYS A 123 -0.458 -6.131 -2.279 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.799 -8.694 -0.227 1.00 0.00 C ATOM 1945 CG LYS A 123 -2.054 -9.479 0.180 1.00 0.00 C ATOM 1946 CD LYS A 123 -1.661 -10.882 0.661 1.00 0.00 C ATOM 1947 CE LYS A 123 -0.530 -11.429 -0.210 1.00 0.00 C ATOM 1948 NZ LYS A 123 -0.668 -12.911 -0.147 1.00 0.00 N ATOM 1949 H LYS A 123 -2.829 -7.751 -1.399 1.00 0.00 H ATOM 1950 HA LYS A 123 -1.050 -6.793 0.763 1.00 0.00 H ATOM 1951 1HB LYS A 123 -0.487 -9.002 -1.213 1.00 0.00 H ATOM 1952 2HB LYS A 123 -0.007 -8.896 0.479 1.00 0.00 H ATOM 1953 1HG LYS A 123 -2.563 -8.955 0.976 1.00 0.00 H ATOM 1954 2HG LYS A 123 -2.712 -9.566 -0.672 1.00 0.00 H ATOM 1955 1HD LYS A 123 -1.329 -10.831 1.688 1.00 0.00 H ATOM 1956 2HD LYS A 123 -2.514 -11.538 0.592 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.643 -11.079 -1.227 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.426 -11.127 0.188 1.00 0.00 H ATOM 1959 1HZ LYS A 123 -1.651 -13.159 0.078 1.00 0.00 H ATOM 1960 2HZ LYS A 123 -0.037 -13.285 0.592 1.00 0.00 H ATOM 1961 3HZ LYS A 123 -0.410 -13.322 -1.066 1.00 0.00 H ATOM 1962 N MET A 124 1.079 -6.178 -0.713 1.00 0.00 N ATOM 1963 CA MET A 124 2.019 -5.446 -1.612 1.00 0.00 C ATOM 1964 C MET A 124 3.424 -5.401 -1.019 1.00 0.00 C ATOM 1965 O MET A 124 3.621 -5.017 0.118 1.00 0.00 O ATOM 1966 CB MET A 124 1.460 -4.017 -1.751 1.00 0.00 C ATOM 1967 CG MET A 124 0.403 -3.742 -0.687 1.00 0.00 C ATOM 1968 SD MET A 124 0.333 -1.977 -0.331 1.00 0.00 S ATOM 1969 CE MET A 124 -0.679 -2.174 1.143 1.00 0.00 C ATOM 1970 H MET A 124 1.355 -6.430 0.198 1.00 0.00 H ATOM 1971 HA MET A 124 2.041 -5.916 -2.580 1.00 0.00 H ATOM 1972 1HB MET A 124 2.265 -3.306 -1.642 1.00 0.00 H ATOM 1973 2HB MET A 124 1.013 -3.902 -2.720 1.00 0.00 H ATOM 1974 1HG MET A 124 -0.561 -4.073 -1.046 1.00 0.00 H ATOM 1975 2HG MET A 124 0.652 -4.278 0.215 1.00 0.00 H ATOM 1976 1HE MET A 124 -0.143 -1.799 2.002 1.00 0.00 H ATOM 1977 2HE MET A 124 -0.888 -3.224 1.281 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.607 -1.635 1.019 1.00 0.00 H ATOM 1979 N ASN A 125 4.409 -5.757 -1.796 1.00 0.00 N ATOM 1980 CA ASN A 125 5.808 -5.698 -1.294 1.00 0.00 C ATOM 1981 C ASN A 125 6.331 -4.283 -1.520 1.00 0.00 C ATOM 1982 O ASN A 125 6.628 -3.892 -2.630 1.00 0.00 O ATOM 1983 CB ASN A 125 6.585 -6.708 -2.141 1.00 0.00 C ATOM 1984 CG ASN A 125 7.080 -7.850 -1.252 1.00 0.00 C ATOM 1985 OD1 ASN A 125 6.297 -8.646 -0.775 1.00 0.00 O ATOM 1986 ND2 ASN A 125 8.357 -7.966 -1.009 1.00 0.00 N ATOM 1987 H ASN A 125 4.228 -6.035 -2.718 1.00 0.00 H ATOM 1988 HA ASN A 125 5.853 -5.965 -0.250 1.00 0.00 H ATOM 1989 1HB ASN A 125 5.940 -7.103 -2.912 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.433 -6.217 -2.597 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 8.989 -7.324 -1.394 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 8.683 -8.698 -0.444 1.00 0.00 H ATOM 1993 N ILE A 126 6.418 -3.501 -0.486 1.00 0.00 N ATOM 1994 CA ILE A 126 6.886 -2.099 -0.659 1.00 0.00 C ATOM 1995 C ILE A 126 8.370 -1.964 -0.316 1.00 0.00 C ATOM 1996 O ILE A 126 8.887 -2.633 0.558 1.00 0.00 O ATOM 1997 CB ILE A 126 6.025 -1.283 0.311 1.00 0.00 C ATOM 1998 CG1 ILE A 126 4.660 -1.020 -0.328 1.00 0.00 C ATOM 1999 CG2 ILE A 126 6.706 0.053 0.622 1.00 0.00 C ATOM 2000 CD1 ILE A 126 3.641 -0.687 0.763 1.00 0.00 C ATOM 2001 H ILE A 126 6.151 -3.826 0.400 1.00 0.00 H ATOM 2002 HA ILE A 126 6.706 -1.768 -1.669 1.00 0.00 H ATOM 2003 HB ILE A 126 5.892 -1.839 1.228 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 4.737 -0.189 -1.015 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.338 -1.902 -0.862 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 5.961 0.834 0.666 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 7.422 0.281 -0.153 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.212 -0.016 1.574 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.048 0.160 0.455 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.160 -0.449 1.679 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 2.997 -1.539 0.925 1.00 0.00 H ATOM 2012 N LYS A 127 9.052 -1.085 -0.997 1.00 0.00 N ATOM 2013 CA LYS A 127 10.499 -0.873 -0.718 1.00 0.00 C ATOM 2014 C LYS A 127 10.666 0.396 0.119 1.00 0.00 C ATOM 2015 O LYS A 127 10.312 1.479 -0.304 1.00 0.00 O ATOM 2016 CB LYS A 127 11.150 -0.709 -2.090 1.00 0.00 C ATOM 2017 CG LYS A 127 12.021 -1.927 -2.387 1.00 0.00 C ATOM 2018 CD LYS A 127 11.849 -2.328 -3.851 1.00 0.00 C ATOM 2019 CE LYS A 127 12.444 -3.718 -4.066 1.00 0.00 C ATOM 2020 NZ LYS A 127 11.283 -4.648 -4.003 1.00 0.00 N ATOM 2021 H LYS A 127 8.606 -0.551 -1.689 1.00 0.00 H ATOM 2022 HA LYS A 127 10.916 -1.725 -0.204 1.00 0.00 H ATOM 2023 1HB LYS A 127 10.382 -0.627 -2.844 1.00 0.00 H ATOM 2024 2HB LYS A 127 11.762 0.180 -2.097 1.00 0.00 H ATOM 2025 1HG LYS A 127 13.057 -1.685 -2.196 1.00 0.00 H ATOM 2026 2HG LYS A 127 11.720 -2.748 -1.755 1.00 0.00 H ATOM 2027 1HD LYS A 127 10.797 -2.341 -4.100 1.00 0.00 H ATOM 2028 2HD LYS A 127 12.361 -1.618 -4.481 1.00 0.00 H ATOM 2029 1HE LYS A 127 12.922 -3.771 -5.031 1.00 0.00 H ATOM 2030 2HE LYS A 127 13.149 -3.951 -3.282 1.00 0.00 H ATOM 2031 1HZ LYS A 127 10.711 -4.549 -4.865 1.00 0.00 H ATOM 2032 2HZ LYS A 127 10.701 -4.421 -3.171 1.00 0.00 H ATOM 2033 3HZ LYS A 127 11.626 -5.627 -3.929 1.00 0.00 H ATOM 2034 N VAL A 128 11.183 0.271 1.306 1.00 0.00 N ATOM 2035 CA VAL A 128 11.347 1.477 2.170 1.00 0.00 C ATOM 2036 C VAL A 128 12.795 1.965 2.170 1.00 0.00 C ATOM 2037 O VAL A 128 13.727 1.190 2.266 1.00 0.00 O ATOM 2038 CB VAL A 128 10.950 1.035 3.580 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.427 0.948 3.687 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.557 -0.336 3.884 1.00 0.00 C ATOM 2041 H VAL A 128 11.452 -0.613 1.631 1.00 0.00 H ATOM 2042 HA VAL A 128 10.687 2.264 1.836 1.00 0.00 H ATOM 2043 HB VAL A 128 11.321 1.756 4.297 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.099 -0.029 3.363 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 8.978 1.704 3.060 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.128 1.108 4.712 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.726 -0.429 4.945 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 12.495 -0.437 3.358 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 10.877 -1.109 3.558 1.00 0.00 H ATOM 2050 N LYS A 129 12.984 3.252 2.086 1.00 0.00 N ATOM 2051 CA LYS A 129 14.363 3.811 2.105 1.00 0.00 C ATOM 2052 C LYS A 129 14.339 5.225 2.685 1.00 0.00 C ATOM 2053 O LYS A 129 13.306 5.857 2.758 1.00 0.00 O ATOM 2054 CB LYS A 129 14.816 3.836 0.648 1.00 0.00 C ATOM 2055 CG LYS A 129 13.787 4.579 -0.195 1.00 0.00 C ATOM 2056 CD LYS A 129 14.155 4.458 -1.675 1.00 0.00 C ATOM 2057 CE LYS A 129 13.950 5.809 -2.364 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.209 6.044 -3.126 1.00 0.00 N ATOM 2059 H LYS A 129 12.213 3.855 2.024 1.00 0.00 H ATOM 2060 HA LYS A 129 15.017 3.178 2.683 1.00 0.00 H ATOM 2061 1HB LYS A 129 15.767 4.343 0.577 1.00 0.00 H ATOM 2062 2HB LYS A 129 14.918 2.827 0.287 1.00 0.00 H ATOM 2063 1HG LYS A 129 12.807 4.154 -0.028 1.00 0.00 H ATOM 2064 2HG LYS A 129 13.787 5.618 0.089 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.191 4.162 -1.763 1.00 0.00 H ATOM 2066 2HD LYS A 129 13.527 3.716 -2.144 1.00 0.00 H ATOM 2067 1HE LYS A 129 13.101 5.765 -3.035 1.00 0.00 H ATOM 2068 2HE LYS A 129 13.812 6.589 -1.632 1.00 0.00 H ATOM 2069 1HZ LYS A 129 15.533 5.149 -3.544 1.00 0.00 H ATOM 2070 2HZ LYS A 129 15.940 6.413 -2.483 1.00 0.00 H ATOM 2071 3HZ LYS A 129 15.032 6.734 -3.883 1.00 0.00 H ATOM 2072 N MET A 130 15.467 5.718 3.105 1.00 0.00 N ATOM 2073 CA MET A 130 15.512 7.085 3.691 1.00 0.00 C ATOM 2074 C MET A 130 15.738 8.135 2.611 1.00 0.00 C ATOM 2075 O MET A 130 16.599 8.003 1.764 1.00 0.00 O ATOM 2076 CB MET A 130 16.687 7.050 4.658 1.00 0.00 C ATOM 2077 CG MET A 130 16.313 7.821 5.918 1.00 0.00 C ATOM 2078 SD MET A 130 15.996 6.659 7.268 1.00 0.00 S ATOM 2079 CE MET A 130 14.248 7.064 7.507 1.00 0.00 C ATOM 2080 H MET A 130 16.286 5.190 3.043 1.00 0.00 H ATOM 2081 HA MET A 130 14.603 7.302 4.228 1.00 0.00 H ATOM 2082 1HB MET A 130 16.911 6.024 4.912 1.00 0.00 H ATOM 2083 2HB MET A 130 17.549 7.507 4.199 1.00 0.00 H ATOM 2084 1HG MET A 130 17.123 8.478 6.189 1.00 0.00 H ATOM 2085 2HG MET A 130 15.424 8.399 5.726 1.00 0.00 H ATOM 2086 1HE MET A 130 13.653 6.543 6.767 1.00 0.00 H ATOM 2087 2HE MET A 130 14.103 8.127 7.395 1.00 0.00 H ATOM 2088 3HE MET A 130 13.941 6.764 8.499 1.00 0.00 H ATOM 2089 N TYR A 131 14.969 9.183 2.648 1.00 0.00 N ATOM 2090 CA TYR A 131 15.128 10.262 1.641 1.00 0.00 C ATOM 2091 C TYR A 131 15.920 11.412 2.242 1.00 0.00 C ATOM 2092 O TYR A 131 15.518 12.556 2.172 1.00 0.00 O ATOM 2093 CB TYR A 131 13.709 10.718 1.325 1.00 0.00 C ATOM 2094 CG TYR A 131 13.684 11.442 0.008 1.00 0.00 C ATOM 2095 CD1 TYR A 131 12.480 11.562 -0.672 1.00 0.00 C ATOM 2096 CD2 TYR A 131 14.852 11.983 -0.538 1.00 0.00 C ATOM 2097 CE1 TYR A 131 12.421 12.214 -1.889 1.00 0.00 C ATOM 2098 CE2 TYR A 131 14.803 12.645 -1.767 1.00 0.00 C ATOM 2099 CZ TYR A 131 13.582 12.763 -2.449 1.00 0.00 C ATOM 2100 OH TYR A 131 13.526 13.416 -3.664 1.00 0.00 O ATOM 2101 H TYR A 131 14.288 9.264 3.350 1.00 0.00 H ATOM 2102 HA TYR A 131 15.609 9.890 0.753 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.058 9.860 1.268 1.00 0.00 H ATOM 2104 2HB TYR A 131 13.363 11.382 2.100 1.00 0.00 H ATOM 2105 HD1 TYR A 131 11.587 11.147 -0.254 1.00 0.00 H ATOM 2106 HD2 TYR A 131 15.790 11.889 -0.014 1.00 0.00 H ATOM 2107 HE1 TYR A 131 11.472 12.281 -2.398 1.00 0.00 H ATOM 2108 HE2 TYR A 131 15.703 13.064 -2.184 1.00 0.00 H ATOM 2109 HH TYR A 131 13.457 14.358 -3.493 1.00 0.00 H ATOM 2110 N ASN A 132 17.038 11.130 2.840 1.00 0.00 N ATOM 2111 CA ASN A 132 17.828 12.228 3.440 1.00 0.00 C ATOM 2112 C ASN A 132 17.002 12.900 4.539 1.00 0.00 C ATOM 2113 O ASN A 132 17.307 13.994 4.973 1.00 0.00 O ATOM 2114 CB ASN A 132 18.079 13.199 2.282 1.00 0.00 C ATOM 2115 CG ASN A 132 19.545 13.306 1.998 1.00 0.00 C ATOM 2116 OD1 ASN A 132 20.367 12.680 2.636 1.00 0.00 O ATOM 2117 ND2 ASN A 132 19.901 14.092 1.046 1.00 0.00 N ATOM 2118 H ASN A 132 17.353 10.204 2.894 1.00 0.00 H ATOM 2119 HA ASN A 132 18.764 11.861 3.831 1.00 0.00 H ATOM 2120 1HB ASN A 132 17.591 12.850 1.388 1.00 0.00 H ATOM 2121 2HB ASN A 132 17.712 14.177 2.530 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 19.227 14.591 0.541 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 20.820 14.186 0.835 1.00 0.00 H ATOM 2124 N GLY A 133 15.946 12.264 4.992 1.00 0.00 N ATOM 2125 CA GLY A 133 15.121 12.901 6.054 1.00 0.00 C ATOM 2126 C GLY A 133 14.003 11.972 6.558 1.00 0.00 C ATOM 2127 O GLY A 133 13.650 12.014 7.719 1.00 0.00 O ATOM 2128 H GLY A 133 15.703 11.386 4.631 1.00 0.00 H ATOM 2129 1HA GLY A 133 15.759 13.164 6.884 1.00 0.00 H ATOM 2130 2HA GLY A 133 14.674 13.801 5.656 1.00 0.00 H ATOM 2131 N LYS A 134 13.405 11.162 5.716 1.00 0.00 N ATOM 2132 CA LYS A 134 12.303 10.312 6.197 1.00 0.00 C ATOM 2133 C LYS A 134 12.305 8.944 5.507 1.00 0.00 C ATOM 2134 O LYS A 134 13.311 8.275 5.456 1.00 0.00 O ATOM 2135 CB LYS A 134 11.077 11.106 5.805 1.00 0.00 C ATOM 2136 CG LYS A 134 11.082 11.348 4.296 1.00 0.00 C ATOM 2137 CD LYS A 134 10.846 12.830 4.024 1.00 0.00 C ATOM 2138 CE LYS A 134 11.948 13.649 4.700 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.048 14.895 3.890 1.00 0.00 N ATOM 2140 H LYS A 134 13.647 11.137 4.781 1.00 0.00 H ATOM 2141 HA LYS A 134 12.344 10.201 7.266 1.00 0.00 H ATOM 2142 1HB LYS A 134 10.216 10.554 6.070 1.00 0.00 H ATOM 2143 2HB LYS A 134 11.077 12.054 6.320 1.00 0.00 H ATOM 2144 1HG LYS A 134 12.035 11.050 3.886 1.00 0.00 H ATOM 2145 2HG LYS A 134 10.294 10.769 3.837 1.00 0.00 H ATOM 2146 1HD LYS A 134 10.863 13.008 2.960 1.00 0.00 H ATOM 2147 2HD LYS A 134 9.887 13.121 4.426 1.00 0.00 H ATOM 2148 1HE LYS A 134 11.671 13.879 5.720 1.00 0.00 H ATOM 2149 2HE LYS A 134 12.884 13.115 4.674 1.00 0.00 H ATOM 2150 1HZ LYS A 134 11.095 15.257 3.689 1.00 0.00 H ATOM 2151 2HZ LYS A 134 12.537 14.687 2.996 1.00 0.00 H ATOM 2152 3HZ LYS A 134 12.583 15.611 4.421 1.00 0.00 H ATOM 2153 N LEU A 135 11.177 8.512 4.997 1.00 0.00 N ATOM 2154 CA LEU A 135 11.125 7.175 4.339 1.00 0.00 C ATOM 2155 C LEU A 135 10.344 7.211 3.013 1.00 0.00 C ATOM 2156 O LEU A 135 9.167 7.510 2.979 1.00 0.00 O ATOM 2157 CB LEU A 135 10.397 6.288 5.352 1.00 0.00 C ATOM 2158 CG LEU A 135 10.749 4.821 5.104 1.00 0.00 C ATOM 2159 CD1 LEU A 135 10.315 4.420 3.695 1.00 0.00 C ATOM 2160 CD2 LEU A 135 12.258 4.632 5.247 1.00 0.00 C ATOM 2161 H LEU A 135 10.368 9.051 5.064 1.00 0.00 H ATOM 2162 HA LEU A 135 12.121 6.798 4.180 1.00 0.00 H ATOM 2163 1HB LEU A 135 10.695 6.565 6.352 1.00 0.00 H ATOM 2164 2HB LEU A 135 9.332 6.422 5.245 1.00 0.00 H ATOM 2165 HG LEU A 135 10.238 4.202 5.828 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 9.303 4.758 3.521 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 10.357 3.346 3.596 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 10.976 4.874 2.971 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 12.456 3.942 6.052 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 12.722 5.582 5.465 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 12.662 4.237 4.326 1.00 0.00 H ATOM 2172 N ASN A 136 10.990 6.859 1.929 1.00 0.00 N ATOM 2173 CA ASN A 136 10.300 6.810 0.600 1.00 0.00 C ATOM 2174 C ASN A 136 9.692 5.414 0.442 1.00 0.00 C ATOM 2175 O ASN A 136 10.408 4.437 0.323 1.00 0.00 O ATOM 2176 CB ASN A 136 11.412 7.016 -0.422 1.00 0.00 C ATOM 2177 CG ASN A 136 10.950 6.526 -1.796 1.00 0.00 C ATOM 2178 OD1 ASN A 136 10.586 7.315 -2.644 1.00 0.00 O ATOM 2179 ND2 ASN A 136 10.953 5.247 -2.053 1.00 0.00 N ATOM 2180 H ASN A 136 11.930 6.589 1.995 1.00 0.00 H ATOM 2181 HA ASN A 136 9.551 7.592 0.500 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.657 8.061 -0.475 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.279 6.461 -0.120 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 11.249 4.611 -1.368 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 10.658 4.922 -2.928 1.00 0.00 H ATOM 2186 N ALA A 137 8.394 5.291 0.470 1.00 0.00 N ATOM 2187 CA ALA A 137 7.789 3.931 0.351 1.00 0.00 C ATOM 2188 C ALA A 137 7.244 3.679 -1.057 1.00 0.00 C ATOM 2189 O ALA A 137 6.364 4.370 -1.531 1.00 0.00 O ATOM 2190 CB ALA A 137 6.652 3.907 1.373 1.00 0.00 C ATOM 2191 H ALA A 137 7.825 6.078 0.590 1.00 0.00 H ATOM 2192 HA ALA A 137 8.517 3.179 0.605 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.953 4.448 2.258 1.00 0.00 H ATOM 2194 2HB ALA A 137 6.428 2.883 1.635 1.00 0.00 H ATOM 2195 3HB ALA A 137 5.774 4.370 0.948 1.00 0.00 H ATOM 2196 N ILE A 138 7.746 2.671 -1.715 1.00 0.00 N ATOM 2197 CA ILE A 138 7.244 2.341 -3.083 1.00 0.00 C ATOM 2198 C ILE A 138 6.528 0.989 -3.048 1.00 0.00 C ATOM 2199 O ILE A 138 6.501 0.317 -2.036 1.00 0.00 O ATOM 2200 CB ILE A 138 8.477 2.274 -3.996 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.665 1.696 -3.229 1.00 0.00 C ATOM 2202 CG2 ILE A 138 8.832 3.678 -4.492 1.00 0.00 C ATOM 2203 CD1 ILE A 138 10.736 1.232 -4.218 1.00 0.00 C ATOM 2204 H ILE A 138 8.442 2.115 -1.299 1.00 0.00 H ATOM 2205 HA ILE A 138 6.571 3.109 -3.428 1.00 0.00 H ATOM 2206 HB ILE A 138 8.257 1.640 -4.842 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.075 2.455 -2.580 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.331 0.859 -2.640 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 8.095 4.002 -5.212 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 9.807 3.659 -4.957 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 8.844 4.363 -3.657 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 10.520 0.224 -4.538 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 11.704 1.258 -3.738 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 10.746 1.889 -5.077 1.00 0.00 H ATOM 2215 N VAL A 139 5.944 0.585 -4.138 1.00 0.00 N ATOM 2216 CA VAL A 139 5.224 -0.722 -4.153 1.00 0.00 C ATOM 2217 C VAL A 139 5.816 -1.650 -5.215 1.00 0.00 C ATOM 2218 O VAL A 139 5.877 -1.319 -6.382 1.00 0.00 O ATOM 2219 CB VAL A 139 3.776 -0.371 -4.494 1.00 0.00 C ATOM 2220 CG1 VAL A 139 2.925 -1.642 -4.486 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.232 0.612 -3.454 1.00 0.00 C ATOM 2222 H VAL A 139 5.973 1.140 -4.943 1.00 0.00 H ATOM 2223 HA VAL A 139 5.269 -1.188 -3.182 1.00 0.00 H ATOM 2224 HB VAL A 139 3.738 0.081 -5.472 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 1.952 -1.420 -4.072 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 3.410 -2.395 -3.883 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 2.813 -2.005 -5.497 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 2.153 0.621 -3.497 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 3.609 1.602 -3.661 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 3.549 0.305 -2.468 1.00 0.00 H ATOM 2231 N ARG A 140 6.249 -2.813 -4.816 1.00 0.00 N ATOM 2232 CA ARG A 140 6.835 -3.771 -5.796 1.00 0.00 C ATOM 2233 C ARG A 140 5.724 -4.556 -6.495 1.00 0.00 C ATOM 2234 O ARG A 140 5.828 -4.895 -7.657 1.00 0.00 O ATOM 2235 CB ARG A 140 7.709 -4.708 -4.960 1.00 0.00 C ATOM 2236 CG ARG A 140 8.470 -5.657 -5.887 1.00 0.00 C ATOM 2237 CD ARG A 140 9.252 -6.673 -5.049 1.00 0.00 C ATOM 2238 NE ARG A 140 8.655 -7.993 -5.392 1.00 0.00 N ATOM 2239 CZ ARG A 140 8.651 -8.408 -6.630 1.00 0.00 C ATOM 2240 NH1 ARG A 140 9.637 -8.095 -7.426 1.00 0.00 N ATOM 2241 NH2 ARG A 140 7.659 -9.132 -7.071 1.00 0.00 N ATOM 2242 H ARG A 140 6.188 -3.060 -3.869 1.00 0.00 H ATOM 2243 HA ARG A 140 7.442 -3.248 -6.519 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.412 -4.125 -4.382 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.085 -5.284 -4.293 1.00 0.00 H ATOM 2246 1HG ARG A 140 7.769 -6.178 -6.523 1.00 0.00 H ATOM 2247 2HG ARG A 140 9.158 -5.091 -6.496 1.00 0.00 H ATOM 2248 1HD ARG A 140 10.301 -6.650 -5.315 1.00 0.00 H ATOM 2249 2HD ARG A 140 9.125 -6.470 -3.997 1.00 0.00 H ATOM 2250 HE ARG A 140 8.267 -8.551 -4.687 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.395 -7.539 -7.088 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 9.633 -8.413 -8.375 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 6.902 -9.368 -6.462 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 7.657 -9.452 -8.018 1.00 0.00 H ATOM 2255 N GLU A 141 4.658 -4.848 -5.798 1.00 0.00 N ATOM 2256 CA GLU A 141 3.545 -5.610 -6.430 1.00 0.00 C ATOM 2257 C GLU A 141 2.194 -5.023 -6.001 1.00 0.00 C ATOM 2258 O GLU A 141 2.130 -4.079 -5.238 1.00 0.00 O ATOM 2259 CB GLU A 141 3.729 -7.063 -5.948 1.00 0.00 C ATOM 2260 CG GLU A 141 2.773 -7.394 -4.794 1.00 0.00 C ATOM 2261 CD GLU A 141 2.839 -8.894 -4.491 1.00 0.00 C ATOM 2262 OE1 GLU A 141 3.587 -9.583 -5.166 1.00 0.00 O ATOM 2263 OE2 GLU A 141 2.140 -9.328 -3.590 1.00 0.00 O ATOM 2264 H GLU A 141 4.590 -4.564 -4.862 1.00 0.00 H ATOM 2265 HA GLU A 141 3.636 -5.572 -7.505 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.536 -7.737 -6.770 1.00 0.00 H ATOM 2267 2HB GLU A 141 4.748 -7.198 -5.613 1.00 0.00 H ATOM 2268 1HG GLU A 141 3.062 -6.836 -3.916 1.00 0.00 H ATOM 2269 2HG GLU A 141 1.765 -7.129 -5.074 1.00 0.00 H ATOM 2270 N CYS A 142 1.117 -5.571 -6.491 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.225 -5.039 -6.117 1.00 0.00 C ATOM 2272 C CYS A 142 -1.311 -6.071 -6.437 1.00 0.00 C ATOM 2273 O CYS A 142 -1.727 -6.220 -7.569 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.407 -3.785 -6.973 1.00 0.00 C ATOM 2275 SG CYS A 142 0.054 -4.148 -8.688 1.00 0.00 S ATOM 2276 H CYS A 142 1.189 -6.329 -7.108 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.250 -4.777 -5.072 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.439 -3.470 -6.937 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.223 -2.995 -6.591 1.00 0.00 H ATOM 2280 HG CYS A 142 -0.652 -4.666 -9.080 1.00 0.00 H ATOM 2281 N GLU A 143 -1.769 -6.786 -5.447 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.822 -7.810 -5.687 1.00 0.00 C ATOM 2283 C GLU A 143 -4.052 -7.498 -4.824 1.00 0.00 C ATOM 2284 O GLU A 143 -3.956 -7.431 -3.616 1.00 0.00 O ATOM 2285 CB GLU A 143 -2.151 -9.136 -5.281 1.00 0.00 C ATOM 2286 CG GLU A 143 -3.015 -9.913 -4.280 1.00 0.00 C ATOM 2287 CD GLU A 143 -2.367 -11.268 -3.989 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -1.240 -11.275 -3.521 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -3.008 -12.275 -4.238 1.00 0.00 O ATOM 2290 H GLU A 143 -1.418 -6.653 -4.541 1.00 0.00 H ATOM 2291 HA GLU A 143 -3.089 -7.837 -6.732 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.997 -9.741 -6.162 1.00 0.00 H ATOM 2293 2HB GLU A 143 -1.195 -8.920 -4.826 1.00 0.00 H ATOM 2294 1HG GLU A 143 -3.095 -9.344 -3.364 1.00 0.00 H ATOM 2295 2HG GLU A 143 -3.999 -10.066 -4.695 1.00 0.00 H ATOM 2296 N PRO A 144 -5.171 -7.325 -5.473 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.425 -7.023 -4.743 1.00 0.00 C ATOM 2298 C PRO A 144 -6.892 -8.252 -3.963 1.00 0.00 C ATOM 2299 O PRO A 144 -6.775 -9.372 -4.417 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.410 -6.662 -5.849 1.00 0.00 C ATOM 2301 CG PRO A 144 -6.877 -7.336 -7.073 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.379 -7.396 -6.923 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.286 -6.183 -4.083 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.396 -7.036 -5.610 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.435 -5.596 -5.994 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.284 -8.335 -7.149 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.131 -6.765 -7.952 1.00 0.00 H ATOM 2308 1HD PRO A 144 -4.996 -8.327 -7.319 1.00 0.00 H ATOM 2309 2HD PRO A 144 -4.912 -6.553 -7.407 1.00 0.00 H ATOM 2310 N VAL A 145 -7.411 -8.048 -2.788 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.878 -9.203 -1.970 1.00 0.00 C ATOM 2312 C VAL A 145 -9.263 -8.916 -1.390 1.00 0.00 C ATOM 2313 O VAL A 145 -9.399 -8.203 -0.415 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.839 -9.342 -0.859 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -7.399 -10.215 0.265 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.577 -9.995 -1.426 1.00 0.00 C ATOM 2317 H VAL A 145 -7.492 -7.135 -2.442 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.900 -10.101 -2.566 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.596 -8.364 -0.468 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -7.609 -9.601 1.127 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -6.673 -10.970 0.528 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -8.309 -10.693 -0.069 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -4.779 -9.924 -0.703 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -5.286 -9.489 -2.335 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -5.776 -11.035 -1.642 1.00 0.00 H ATOM 2326 N PRO A 146 -10.247 -9.490 -2.021 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.652 -9.310 -1.582 1.00 0.00 C ATOM 2328 C PRO A 146 -11.908 -10.080 -0.285 1.00 0.00 C ATOM 2329 O PRO A 146 -11.724 -9.563 0.799 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.463 -9.897 -2.733 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.543 -10.872 -3.397 1.00 0.00 C ATOM 2332 CD PRO A 146 -10.141 -10.356 -3.200 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.883 -8.265 -1.459 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.340 -10.403 -2.352 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.745 -9.122 -3.427 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.648 -11.848 -2.943 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.763 -10.927 -4.451 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.460 -11.175 -3.015 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.824 -9.782 -4.056 1.00 0.00 H ATOM 2340 N HIS A 147 -12.330 -11.309 -0.386 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.597 -12.106 0.843 1.00 0.00 C ATOM 2342 C HIS A 147 -13.084 -13.508 0.471 1.00 0.00 C ATOM 2343 O HIS A 147 -12.828 -14.470 1.168 1.00 0.00 O ATOM 2344 CB HIS A 147 -13.693 -11.337 1.580 1.00 0.00 C ATOM 2345 CG HIS A 147 -13.527 -11.526 3.062 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -13.932 -12.682 3.709 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.002 -10.715 4.037 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -13.646 -12.535 5.016 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -13.078 -11.354 5.270 1.00 0.00 N ATOM 2350 H HIS A 147 -12.474 -11.709 -1.269 1.00 0.00 H ATOM 2351 HA HIS A 147 -11.712 -12.162 1.456 1.00 0.00 H ATOM 2352 1HB HIS A 147 -13.621 -10.286 1.338 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.660 -11.710 1.275 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -14.349 -13.464 3.292 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -12.590 -9.730 3.870 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -13.850 -13.283 5.768 1.00 0.00 H ATOM 2357 N SER A 148 -13.784 -13.632 -0.624 1.00 0.00 N ATOM 2358 CA SER A 148 -14.288 -14.972 -1.039 1.00 0.00 C ATOM 2359 C SER A 148 -13.148 -15.993 -1.028 1.00 0.00 C ATOM 2360 O SER A 148 -13.332 -17.139 -0.668 1.00 0.00 O ATOM 2361 CB SER A 148 -14.816 -14.774 -2.460 1.00 0.00 C ATOM 2362 OG SER A 148 -16.193 -15.128 -2.504 1.00 0.00 O ATOM 2363 H SER A 148 -13.980 -12.843 -1.170 1.00 0.00 H ATOM 2364 HA SER A 148 -15.088 -15.292 -0.390 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.707 -13.741 -2.744 1.00 0.00 H ATOM 2366 2HB SER A 148 -14.252 -15.394 -3.143 1.00 0.00 H ATOM 2367 HG SER A 148 -16.252 -16.066 -2.705 1.00 0.00 H ATOM 2368 N GLN A 149 -11.970 -15.589 -1.422 1.00 0.00 N ATOM 2369 CA GLN A 149 -10.823 -16.541 -1.434 1.00 0.00 C ATOM 2370 C GLN A 149 -9.639 -15.959 -0.658 1.00 0.00 C ATOM 2371 O GLN A 149 -8.503 -16.338 -0.863 1.00 0.00 O ATOM 2372 CB GLN A 149 -10.464 -16.712 -2.908 1.00 0.00 C ATOM 2373 CG GLN A 149 -10.388 -15.340 -3.572 1.00 0.00 C ATOM 2374 CD GLN A 149 -9.410 -15.392 -4.746 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -8.599 -16.293 -4.836 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -9.449 -14.456 -5.656 1.00 0.00 N ATOM 2377 H GLN A 149 -11.842 -14.661 -1.710 1.00 0.00 H ATOM 2378 HA GLN A 149 -11.118 -17.487 -1.017 1.00 0.00 H ATOM 2379 1HB GLN A 149 -9.507 -17.207 -2.990 1.00 0.00 H ATOM 2380 2HB GLN A 149 -11.221 -17.306 -3.397 1.00 0.00 H ATOM 2381 1HG GLN A 149 -11.369 -15.060 -3.929 1.00 0.00 H ATOM 2382 2HG GLN A 149 -10.047 -14.614 -2.851 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -10.101 -13.728 -5.582 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -8.827 -14.483 -6.413 1.00 0.00 H ATOM 2385 N ILE A 150 -9.893 -15.042 0.235 1.00 0.00 N ATOM 2386 CA ILE A 150 -8.785 -14.442 1.023 1.00 0.00 C ATOM 2387 C ILE A 150 -7.904 -15.539 1.624 1.00 0.00 C ATOM 2388 O ILE A 150 -6.691 -15.477 1.570 1.00 0.00 O ATOM 2389 CB ILE A 150 -9.474 -13.640 2.129 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -8.433 -13.216 3.164 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -10.546 -14.493 2.816 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -8.594 -11.727 3.478 1.00 0.00 C ATOM 2393 H ILE A 150 -10.813 -14.750 0.390 1.00 0.00 H ATOM 2394 HA ILE A 150 -8.197 -13.783 0.404 1.00 0.00 H ATOM 2395 HB ILE A 150 -9.936 -12.765 1.703 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -8.573 -13.793 4.065 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -7.446 -13.395 2.769 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -10.147 -14.899 3.735 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -10.844 -15.301 2.166 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -11.405 -13.878 3.040 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -9.124 -11.241 2.673 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -7.620 -11.277 3.592 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -9.151 -11.613 4.396 1.00 0.00 H ATOM 2404 N SER A 151 -8.506 -16.542 2.198 1.00 0.00 N ATOM 2405 CA SER A 151 -7.712 -17.648 2.811 1.00 0.00 C ATOM 2406 C SER A 151 -7.022 -18.489 1.731 1.00 0.00 C ATOM 2407 O SER A 151 -6.293 -19.414 2.027 1.00 0.00 O ATOM 2408 CB SER A 151 -8.736 -18.495 3.564 1.00 0.00 C ATOM 2409 OG SER A 151 -9.107 -19.605 2.757 1.00 0.00 O ATOM 2410 H SER A 151 -9.485 -16.566 2.231 1.00 0.00 H ATOM 2411 HA SER A 151 -6.984 -17.250 3.500 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.304 -18.853 4.484 1.00 0.00 H ATOM 2413 2HB SER A 151 -9.605 -17.892 3.788 1.00 0.00 H ATOM 2414 HG SER A 151 -9.674 -20.175 3.279 1.00 0.00 H ATOM 2415 N SER A 152 -7.236 -18.171 0.485 1.00 0.00 N ATOM 2416 CA SER A 152 -6.581 -18.952 -0.603 1.00 0.00 C ATOM 2417 C SER A 152 -5.495 -18.098 -1.252 1.00 0.00 C ATOM 2418 O SER A 152 -4.704 -18.567 -2.045 1.00 0.00 O ATOM 2419 CB SER A 152 -7.697 -19.252 -1.603 1.00 0.00 C ATOM 2420 OG SER A 152 -7.491 -20.541 -2.165 1.00 0.00 O ATOM 2421 H SER A 152 -7.816 -17.413 0.261 1.00 0.00 H ATOM 2422 HA SER A 152 -6.166 -19.870 -0.217 1.00 0.00 H ATOM 2423 1HB SER A 152 -8.648 -19.232 -1.100 1.00 0.00 H ATOM 2424 2HB SER A 152 -7.689 -18.503 -2.384 1.00 0.00 H ATOM 2425 HG SER A 152 -7.043 -20.430 -3.007 1.00 0.00 H ATOM 2426 N ILE A 153 -5.461 -16.842 -0.914 1.00 0.00 N ATOM 2427 CA ILE A 153 -4.444 -15.930 -1.493 1.00 0.00 C ATOM 2428 C ILE A 153 -3.435 -15.536 -0.418 1.00 0.00 C ATOM 2429 O ILE A 153 -2.246 -15.465 -0.657 1.00 0.00 O ATOM 2430 CB ILE A 153 -5.253 -14.719 -1.938 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -6.224 -15.147 -3.036 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -4.315 -13.633 -2.470 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -6.968 -13.924 -3.574 1.00 0.00 C ATOM 2434 H ILE A 153 -6.115 -16.492 -0.274 1.00 0.00 H ATOM 2435 HA ILE A 153 -3.953 -16.386 -2.337 1.00 0.00 H ATOM 2436 HB ILE A 153 -5.813 -14.339 -1.095 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -5.673 -15.618 -3.838 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -6.933 -15.848 -2.626 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -4.897 -12.786 -2.800 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -3.745 -14.024 -3.299 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -3.642 -13.323 -1.685 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -7.131 -14.041 -4.636 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -6.379 -13.036 -3.396 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -7.920 -13.833 -3.072 1.00 0.00 H ATOM 2445 N ALA A 154 -3.910 -15.277 0.767 1.00 0.00 N ATOM 2446 CA ALA A 154 -2.990 -14.880 1.871 1.00 0.00 C ATOM 2447 C ALA A 154 -2.670 -16.083 2.761 1.00 0.00 C ATOM 2448 O ALA A 154 -3.553 -16.756 3.256 1.00 0.00 O ATOM 2449 CB ALA A 154 -3.752 -13.822 2.668 1.00 0.00 C ATOM 2450 H ALA A 154 -4.877 -15.341 0.927 1.00 0.00 H ATOM 2451 HA ALA A 154 -2.083 -14.457 1.471 1.00 0.00 H ATOM 2452 1HB ALA A 154 -4.814 -13.961 2.528 1.00 0.00 H ATOM 2453 2HB ALA A 154 -3.469 -12.839 2.322 1.00 0.00 H ATOM 2454 3HB ALA A 154 -3.511 -13.918 3.717 1.00 0.00 H ATOM 2455 N SER A 155 -1.413 -16.352 2.975 1.00 0.00 N ATOM 2456 CA SER A 155 -1.031 -17.501 3.843 1.00 0.00 C ATOM 2457 C SER A 155 -1.659 -17.328 5.231 1.00 0.00 C ATOM 2458 O SER A 155 -2.441 -16.422 5.440 1.00 0.00 O ATOM 2459 CB SER A 155 0.493 -17.434 3.921 1.00 0.00 C ATOM 2460 OG SER A 155 1.039 -18.678 3.503 1.00 0.00 O ATOM 2461 H SER A 155 -0.718 -15.792 2.570 1.00 0.00 H ATOM 2462 HA SER A 155 -1.340 -18.432 3.399 1.00 0.00 H ATOM 2463 1HB SER A 155 0.856 -16.653 3.274 1.00 0.00 H ATOM 2464 2HB SER A 155 0.793 -17.221 4.939 1.00 0.00 H ATOM 2465 HG SER A 155 1.249 -18.611 2.568 1.00 0.00 H ATOM 2466 N PRO A 156 -1.302 -18.200 6.139 1.00 0.00 N ATOM 2467 CA PRO A 156 -1.857 -18.120 7.511 1.00 0.00 C ATOM 2468 C PRO A 156 -1.280 -16.906 8.243 1.00 0.00 C ATOM 2469 O PRO A 156 -0.520 -16.140 7.684 1.00 0.00 O ATOM 2470 CB PRO A 156 -1.409 -19.426 8.160 1.00 0.00 C ATOM 2471 CG PRO A 156 -0.195 -19.840 7.393 1.00 0.00 C ATOM 2472 CD PRO A 156 -0.364 -19.321 5.989 1.00 0.00 C ATOM 2473 HA PRO A 156 -2.933 -18.070 7.483 1.00 0.00 H ATOM 2474 1HB PRO A 156 -1.164 -19.263 9.201 1.00 0.00 H ATOM 2475 2HB PRO A 156 -2.178 -20.176 8.067 1.00 0.00 H ATOM 2476 1HG PRO A 156 0.688 -19.409 7.844 1.00 0.00 H ATOM 2477 2HG PRO A 156 -0.115 -20.915 7.378 1.00 0.00 H ATOM 2478 1HD PRO A 156 0.585 -18.983 5.601 1.00 0.00 H ATOM 2479 2HD PRO A 156 -0.790 -20.080 5.350 1.00 0.00 H ATOM 2480 N SER A 157 -1.633 -16.718 9.484 1.00 0.00 N ATOM 2481 CA SER A 157 -1.102 -15.545 10.236 1.00 0.00 C ATOM 2482 C SER A 157 -1.673 -14.248 9.654 1.00 0.00 C ATOM 2483 O SER A 157 -2.387 -13.519 10.315 1.00 0.00 O ATOM 2484 CB SER A 157 0.414 -15.600 10.046 1.00 0.00 C ATOM 2485 OG SER A 157 1.055 -15.268 11.270 1.00 0.00 O ATOM 2486 H SER A 157 -2.251 -17.343 9.919 1.00 0.00 H ATOM 2487 HA SER A 157 -1.346 -15.627 11.285 1.00 0.00 H ATOM 2488 1HB SER A 157 0.706 -16.593 9.751 1.00 0.00 H ATOM 2489 2HB SER A 157 0.704 -14.897 9.274 1.00 0.00 H ATOM 2490 HG SER A 157 1.925 -14.917 11.065 1.00 0.00 H ATOM 2491 N GLN A 158 -1.365 -13.952 8.418 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.894 -12.704 7.795 1.00 0.00 C ATOM 2493 C GLN A 158 -3.414 -12.799 7.633 1.00 0.00 C ATOM 2494 O GLN A 158 -4.123 -11.823 7.768 1.00 0.00 O ATOM 2495 CB GLN A 158 -1.212 -12.616 6.429 1.00 0.00 C ATOM 2496 CG GLN A 158 -1.582 -13.839 5.588 1.00 0.00 C ATOM 2497 CD GLN A 158 -0.836 -13.781 4.254 1.00 0.00 C ATOM 2498 OE1 GLN A 158 -1.219 -13.052 3.362 1.00 0.00 O ATOM 2499 NE2 GLN A 158 0.223 -14.524 4.081 1.00 0.00 N ATOM 2500 H GLN A 158 -0.789 -14.553 7.901 1.00 0.00 H ATOM 2501 HA GLN A 158 -1.633 -11.844 8.392 1.00 0.00 H ATOM 2502 1HB GLN A 158 -1.540 -11.719 5.922 1.00 0.00 H ATOM 2503 2HB GLN A 158 -0.142 -12.583 6.561 1.00 0.00 H ATOM 2504 1HG GLN A 158 -1.304 -14.737 6.119 1.00 0.00 H ATOM 2505 2HG GLN A 158 -2.646 -13.844 5.404 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 0.533 -15.113 4.800 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 0.709 -14.493 3.230 1.00 0.00 H ATOM 2508 N CYS A 159 -3.918 -13.969 7.345 1.00 0.00 N ATOM 2509 CA CYS A 159 -5.392 -14.122 7.176 1.00 0.00 C ATOM 2510 C CYS A 159 -6.120 -13.627 8.429 1.00 0.00 C ATOM 2511 O CYS A 159 -7.111 -12.928 8.346 1.00 0.00 O ATOM 2512 CB CYS A 159 -5.615 -15.622 6.976 1.00 0.00 C ATOM 2513 SG CYS A 159 -5.510 -16.018 5.213 1.00 0.00 S ATOM 2514 H CYS A 159 -3.329 -14.744 7.241 1.00 0.00 H ATOM 2515 HA CYS A 159 -5.729 -13.580 6.307 1.00 0.00 H ATOM 2516 1HB CYS A 159 -4.858 -16.174 7.514 1.00 0.00 H ATOM 2517 2HB CYS A 159 -6.592 -15.893 7.348 1.00 0.00 H ATOM 2518 HG CYS A 159 -5.810 -15.252 4.719 1.00 0.00 H ATOM 2519 N GLU A 160 -5.636 -13.980 9.589 1.00 0.00 N ATOM 2520 CA GLU A 160 -6.305 -13.521 10.841 1.00 0.00 C ATOM 2521 C GLU A 160 -6.063 -12.019 11.036 1.00 0.00 C ATOM 2522 O GLU A 160 -6.967 -11.272 11.355 1.00 0.00 O ATOM 2523 CB GLU A 160 -5.667 -14.363 11.965 1.00 0.00 C ATOM 2524 CG GLU A 160 -4.647 -13.539 12.762 1.00 0.00 C ATOM 2525 CD GLU A 160 -4.175 -14.346 13.972 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -4.679 -15.440 14.162 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -3.317 -13.857 14.688 1.00 0.00 O ATOM 2528 H GLU A 160 -4.835 -14.541 9.637 1.00 0.00 H ATOM 2529 HA GLU A 160 -7.366 -13.722 10.790 1.00 0.00 H ATOM 2530 1HB GLU A 160 -6.443 -14.707 12.633 1.00 0.00 H ATOM 2531 2HB GLU A 160 -5.171 -15.217 11.528 1.00 0.00 H ATOM 2532 1HG GLU A 160 -3.801 -13.304 12.132 1.00 0.00 H ATOM 2533 2HG GLU A 160 -5.109 -12.623 13.101 1.00 0.00 H ATOM 2534 N HIS A 161 -4.851 -11.569 10.838 1.00 0.00 N ATOM 2535 CA HIS A 161 -4.567 -10.117 11.007 1.00 0.00 C ATOM 2536 C HIS A 161 -5.603 -9.306 10.228 1.00 0.00 C ATOM 2537 O HIS A 161 -6.033 -8.253 10.654 1.00 0.00 O ATOM 2538 CB HIS A 161 -3.171 -9.908 10.420 1.00 0.00 C ATOM 2539 CG HIS A 161 -2.687 -8.528 10.767 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -1.980 -7.745 9.868 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -2.799 -7.777 11.911 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -1.696 -6.581 10.480 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -2.173 -6.548 11.727 1.00 0.00 N ATOM 2544 H HIS A 161 -4.135 -12.184 10.575 1.00 0.00 H ATOM 2545 HA HIS A 161 -4.577 -9.846 12.051 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.494 -10.644 10.832 1.00 0.00 H ATOM 2547 2HB HIS A 161 -3.211 -10.016 9.346 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -1.733 -7.994 8.954 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -3.298 -8.093 12.815 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -1.150 -5.772 10.020 1.00 0.00 H ATOM 2551 N LEU A 162 -6.015 -9.802 9.094 1.00 0.00 N ATOM 2552 CA LEU A 162 -7.032 -9.076 8.288 1.00 0.00 C ATOM 2553 C LEU A 162 -8.398 -9.189 8.968 1.00 0.00 C ATOM 2554 O LEU A 162 -9.114 -8.220 9.117 1.00 0.00 O ATOM 2555 CB LEU A 162 -7.044 -9.789 6.938 1.00 0.00 C ATOM 2556 CG LEU A 162 -6.508 -8.844 5.863 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -5.596 -9.619 4.910 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -7.680 -8.252 5.079 1.00 0.00 C ATOM 2559 H LEU A 162 -5.661 -10.659 8.775 1.00 0.00 H ATOM 2560 HA LEU A 162 -6.753 -8.043 8.162 1.00 0.00 H ATOM 2561 1HB LEU A 162 -6.420 -10.670 6.989 1.00 0.00 H ATOM 2562 2HB LEU A 162 -8.054 -10.076 6.691 1.00 0.00 H ATOM 2563 HG LEU A 162 -5.947 -8.050 6.331 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -6.077 -10.543 4.624 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -4.661 -9.837 5.405 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -5.408 -9.024 4.030 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -7.336 -7.406 4.503 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -8.448 -7.930 5.768 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -8.083 -9.001 4.414 1.00 0.00 H ATOM 2570 N ARG A 163 -8.759 -10.367 9.393 1.00 0.00 N ATOM 2571 CA ARG A 163 -10.070 -10.540 10.076 1.00 0.00 C ATOM 2572 C ARG A 163 -10.132 -9.621 11.298 1.00 0.00 C ATOM 2573 O ARG A 163 -11.153 -9.026 11.596 1.00 0.00 O ATOM 2574 CB ARG A 163 -10.097 -12.011 10.492 1.00 0.00 C ATOM 2575 CG ARG A 163 -10.421 -12.874 9.273 1.00 0.00 C ATOM 2576 CD ARG A 163 -10.616 -14.326 9.713 1.00 0.00 C ATOM 2577 NE ARG A 163 -10.871 -15.076 8.451 1.00 0.00 N ATOM 2578 CZ ARG A 163 -11.594 -16.162 8.471 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -12.730 -16.180 9.111 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -11.180 -17.232 7.851 1.00 0.00 N ATOM 2581 H ARG A 163 -8.164 -11.137 9.271 1.00 0.00 H ATOM 2582 HA ARG A 163 -10.882 -10.330 9.397 1.00 0.00 H ATOM 2583 1HB ARG A 163 -9.130 -12.290 10.884 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.850 -12.161 11.249 1.00 0.00 H ATOM 2585 1HG ARG A 163 -11.327 -12.513 8.807 1.00 0.00 H ATOM 2586 2HG ARG A 163 -9.606 -12.820 8.567 1.00 0.00 H ATOM 2587 1HD ARG A 163 -9.723 -14.693 10.199 1.00 0.00 H ATOM 2588 2HD ARG A 163 -11.467 -14.410 10.371 1.00 0.00 H ATOM 2589 HE ARG A 163 -10.494 -14.753 7.606 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -13.049 -15.361 9.588 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -13.285 -17.012 9.122 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -10.308 -17.220 7.361 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -11.733 -18.064 7.864 1.00 0.00 H ATOM 2594 N LEU A 164 -9.040 -9.486 12.000 1.00 0.00 N ATOM 2595 CA LEU A 164 -9.018 -8.599 13.186 1.00 0.00 C ATOM 2596 C LEU A 164 -9.186 -7.146 12.738 1.00 0.00 C ATOM 2597 O LEU A 164 -9.832 -6.352 13.393 1.00 0.00 O ATOM 2598 CB LEU A 164 -7.640 -8.823 13.797 1.00 0.00 C ATOM 2599 CG LEU A 164 -7.764 -9.732 15.018 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -6.410 -9.830 15.721 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -8.798 -9.148 15.982 1.00 0.00 C ATOM 2602 H LEU A 164 -8.225 -9.961 11.739 1.00 0.00 H ATOM 2603 HA LEU A 164 -9.790 -8.876 13.886 1.00 0.00 H ATOM 2604 1HB LEU A 164 -6.996 -9.290 13.065 1.00 0.00 H ATOM 2605 2HB LEU A 164 -7.221 -7.879 14.091 1.00 0.00 H ATOM 2606 HG LEU A 164 -8.077 -10.717 14.704 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -6.309 -10.807 16.172 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -6.347 -9.072 16.487 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -5.620 -9.683 15.000 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -8.601 -9.504 16.981 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -9.786 -9.460 15.676 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -8.738 -8.070 15.963 1.00 0.00 H ATOM 2613 N PHE A 165 -8.619 -6.798 11.614 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.756 -5.406 11.113 1.00 0.00 C ATOM 2615 C PHE A 165 -10.245 -5.060 11.009 1.00 0.00 C ATOM 2616 O PHE A 165 -10.687 -4.027 11.474 1.00 0.00 O ATOM 2617 CB PHE A 165 -8.065 -5.423 9.738 1.00 0.00 C ATOM 2618 CG PHE A 165 -8.770 -4.499 8.774 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -8.656 -3.113 8.922 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -9.535 -5.033 7.732 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -9.310 -2.258 8.027 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -10.190 -4.179 6.836 1.00 0.00 C ATOM 2623 CZ PHE A 165 -10.076 -2.791 6.984 1.00 0.00 C ATOM 2624 H PHE A 165 -8.113 -7.458 11.094 1.00 0.00 H ATOM 2625 HA PHE A 165 -8.252 -4.716 11.772 1.00 0.00 H ATOM 2626 1HB PHE A 165 -7.041 -5.102 9.852 1.00 0.00 H ATOM 2627 2HB PHE A 165 -8.079 -6.427 9.345 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -8.065 -2.704 9.728 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -9.621 -6.104 7.622 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -9.223 -1.188 8.142 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -10.781 -4.591 6.031 1.00 0.00 H ATOM 2632 HZ PHE A 165 -10.580 -2.132 6.293 1.00 0.00 H ATOM 2633 N TYR A 166 -11.023 -5.925 10.420 1.00 0.00 N ATOM 2634 CA TYR A 166 -12.482 -5.649 10.310 1.00 0.00 C ATOM 2635 C TYR A 166 -13.047 -5.348 11.699 1.00 0.00 C ATOM 2636 O TYR A 166 -13.871 -4.471 11.872 1.00 0.00 O ATOM 2637 CB TYR A 166 -13.093 -6.939 9.758 1.00 0.00 C ATOM 2638 CG TYR A 166 -12.778 -7.070 8.288 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -13.462 -6.284 7.352 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.809 -7.985 7.858 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -13.176 -6.413 5.988 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -11.522 -8.113 6.494 1.00 0.00 C ATOM 2643 CZ TYR A 166 -12.205 -7.328 5.559 1.00 0.00 C ATOM 2644 OH TYR A 166 -11.924 -7.455 4.214 1.00 0.00 O ATOM 2645 H TYR A 166 -10.652 -6.758 10.063 1.00 0.00 H ATOM 2646 HA TYR A 166 -12.666 -4.828 9.635 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.684 -7.786 10.290 1.00 0.00 H ATOM 2648 2HB TYR A 166 -14.164 -6.914 9.894 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -14.209 -5.579 7.683 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -11.281 -8.592 8.580 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -13.703 -5.807 5.266 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.774 -8.817 6.162 1.00 0.00 H ATOM 2653 HH TYR A 166 -12.678 -7.125 3.721 1.00 0.00 H ATOM 2654 N GLN A 167 -12.605 -6.072 12.692 1.00 0.00 N ATOM 2655 CA GLN A 167 -13.112 -5.831 14.074 1.00 0.00 C ATOM 2656 C GLN A 167 -12.588 -4.493 14.608 1.00 0.00 C ATOM 2657 O GLN A 167 -13.328 -3.703 15.161 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.560 -6.990 14.911 1.00 0.00 C ATOM 2659 CG GLN A 167 -12.821 -8.318 14.196 1.00 0.00 C ATOM 2660 CD GLN A 167 -13.865 -9.121 14.977 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -13.526 -10.022 15.719 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -15.130 -8.830 14.841 1.00 0.00 N ATOM 2663 H GLN A 167 -11.939 -6.775 12.529 1.00 0.00 H ATOM 2664 HA GLN A 167 -14.190 -5.847 14.089 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.497 -6.859 15.047 1.00 0.00 H ATOM 2666 2HB GLN A 167 -13.047 -7.000 15.873 1.00 0.00 H ATOM 2667 1HG GLN A 167 -13.185 -8.127 13.198 1.00 0.00 H ATOM 2668 2HG GLN A 167 -11.903 -8.885 14.142 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -15.404 -8.104 14.244 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -15.806 -9.339 15.336 1.00 0.00 H ATOM 2671 N ARG A 168 -11.317 -4.236 14.453 1.00 0.00 N ATOM 2672 CA ARG A 168 -10.746 -2.953 14.960 1.00 0.00 C ATOM 2673 C ARG A 168 -11.240 -1.769 14.122 1.00 0.00 C ATOM 2674 O ARG A 168 -11.548 -0.717 14.645 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.232 -3.108 14.821 1.00 0.00 C ATOM 2676 CG ARG A 168 -8.763 -4.307 15.649 1.00 0.00 C ATOM 2677 CD ARG A 168 -8.012 -3.809 16.886 1.00 0.00 C ATOM 2678 NE ARG A 168 -9.073 -3.504 17.884 1.00 0.00 N ATOM 2679 CZ ARG A 168 -9.661 -4.476 18.525 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -9.118 -4.965 19.607 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -10.790 -4.961 18.087 1.00 0.00 N ATOM 2682 H ARG A 168 -10.736 -4.889 14.009 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.005 -2.811 15.997 1.00 0.00 H ATOM 2684 1HB ARG A 168 -8.980 -3.266 13.782 1.00 0.00 H ATOM 2685 2HB ARG A 168 -8.743 -2.214 15.178 1.00 0.00 H ATOM 2686 1HG ARG A 168 -9.621 -4.888 15.958 1.00 0.00 H ATOM 2687 2HG ARG A 168 -8.105 -4.922 15.055 1.00 0.00 H ATOM 2688 1HD ARG A 168 -7.351 -4.580 17.259 1.00 0.00 H ATOM 2689 2HD ARG A 168 -7.454 -2.914 16.654 1.00 0.00 H ATOM 2690 HE ARG A 168 -9.330 -2.574 18.059 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -8.252 -4.593 19.944 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -9.568 -5.711 20.100 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -11.206 -4.585 17.258 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -11.238 -5.707 18.577 1.00 0.00 H ATOM 2695 N ALA A 169 -11.319 -1.928 12.830 1.00 0.00 N ATOM 2696 CA ALA A 169 -11.795 -0.801 11.976 1.00 0.00 C ATOM 2697 C ALA A 169 -13.253 -0.472 12.302 1.00 0.00 C ATOM 2698 O ALA A 169 -13.713 0.628 12.078 1.00 0.00 O ATOM 2699 CB ALA A 169 -11.665 -1.300 10.538 1.00 0.00 C ATOM 2700 H ALA A 169 -11.065 -2.783 12.422 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.171 0.068 12.122 1.00 0.00 H ATOM 2702 1HB ALA A 169 -11.996 -0.528 9.859 1.00 0.00 H ATOM 2703 2HB ALA A 169 -12.274 -2.181 10.405 1.00 0.00 H ATOM 2704 3HB ALA A 169 -10.632 -1.541 10.332 1.00 0.00 H ATOM 2705 N PHE A 170 -13.986 -1.414 12.832 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.412 -1.141 13.170 1.00 0.00 C ATOM 2707 C PHE A 170 -15.496 -0.049 14.241 1.00 0.00 C ATOM 2708 O PHE A 170 -16.220 0.915 14.103 1.00 0.00 O ATOM 2709 CB PHE A 170 -15.956 -2.466 13.708 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.895 -3.075 12.693 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -18.195 -3.439 13.068 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -16.464 -3.274 11.376 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -19.063 -4.002 12.124 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -17.332 -3.837 10.432 1.00 0.00 C ATOM 2715 CZ PHE A 170 -18.632 -4.201 10.806 1.00 0.00 C ATOM 2716 H PHE A 170 -13.600 -2.299 13.009 1.00 0.00 H ATOM 2717 HA PHE A 170 -15.959 -0.848 12.287 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.136 -3.144 13.892 1.00 0.00 H ATOM 2719 2HB PHE A 170 -16.491 -2.289 14.629 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -18.528 -3.286 14.084 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -15.462 -2.994 11.087 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -20.065 -4.283 12.412 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -17.000 -3.990 9.417 1.00 0.00 H ATOM 2724 HZ PHE A 170 -19.301 -4.634 10.079 1.00 0.00 H ATOM 2725 N LYS A 171 -14.758 -0.195 15.308 1.00 0.00 N ATOM 2726 CA LYS A 171 -14.792 0.830 16.389 1.00 0.00 C ATOM 2727 C LYS A 171 -13.918 2.033 16.021 1.00 0.00 C ATOM 2728 O LYS A 171 -14.160 3.144 16.450 1.00 0.00 O ATOM 2729 CB LYS A 171 -14.229 0.117 17.610 1.00 0.00 C ATOM 2730 CG LYS A 171 -14.963 -1.208 17.793 1.00 0.00 C ATOM 2731 CD LYS A 171 -14.889 -1.620 19.259 1.00 0.00 C ATOM 2732 CE LYS A 171 -16.289 -1.566 19.883 1.00 0.00 C ATOM 2733 NZ LYS A 171 -16.174 -2.308 21.173 1.00 0.00 N ATOM 2734 H LYS A 171 -14.182 -0.983 15.401 1.00 0.00 H ATOM 2735 HA LYS A 171 -15.805 1.140 16.585 1.00 0.00 H ATOM 2736 1HB LYS A 171 -13.173 -0.067 17.467 1.00 0.00 H ATOM 2737 2HB LYS A 171 -14.374 0.731 18.486 1.00 0.00 H ATOM 2738 1HG LYS A 171 -15.995 -1.092 17.498 1.00 0.00 H ATOM 2739 2HG LYS A 171 -14.495 -1.966 17.182 1.00 0.00 H ATOM 2740 1HD LYS A 171 -14.499 -2.623 19.329 1.00 0.00 H ATOM 2741 2HD LYS A 171 -14.237 -0.940 19.783 1.00 0.00 H ATOM 2742 1HE LYS A 171 -16.578 -0.540 20.063 1.00 0.00 H ATOM 2743 2HE LYS A 171 -17.007 -2.052 19.240 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -16.796 -3.139 21.152 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -16.456 -1.683 21.957 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -15.190 -2.618 21.315 1.00 0.00 H ATOM 2747 N ARG A 172 -12.897 1.819 15.237 1.00 0.00 N ATOM 2748 CA ARG A 172 -12.005 2.950 14.851 1.00 0.00 C ATOM 2749 C ARG A 172 -12.635 3.773 13.722 1.00 0.00 C ATOM 2750 O ARG A 172 -12.733 4.981 13.806 1.00 0.00 O ATOM 2751 CB ARG A 172 -10.708 2.292 14.374 1.00 0.00 C ATOM 2752 CG ARG A 172 -9.511 3.051 14.952 1.00 0.00 C ATOM 2753 CD ARG A 172 -8.391 2.066 15.290 1.00 0.00 C ATOM 2754 NE ARG A 172 -7.221 2.920 15.640 1.00 0.00 N ATOM 2755 CZ ARG A 172 -6.959 3.187 16.891 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -7.555 4.186 17.484 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -6.102 2.455 17.549 1.00 0.00 N ATOM 2758 H ARG A 172 -12.715 0.915 14.907 1.00 0.00 H ATOM 2759 HA ARG A 172 -11.802 3.577 15.705 1.00 0.00 H ATOM 2760 1HB ARG A 172 -10.681 1.265 14.709 1.00 0.00 H ATOM 2761 2HB ARG A 172 -10.664 2.322 13.295 1.00 0.00 H ATOM 2762 1HG ARG A 172 -9.155 3.768 14.226 1.00 0.00 H ATOM 2763 2HG ARG A 172 -9.814 3.569 15.850 1.00 0.00 H ATOM 2764 1HD ARG A 172 -8.675 1.448 16.131 1.00 0.00 H ATOM 2765 2HD ARG A 172 -8.158 1.454 14.433 1.00 0.00 H ATOM 2766 HE ARG A 172 -6.648 3.280 14.932 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -8.214 4.745 16.979 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -7.350 4.394 18.439 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -5.647 1.688 17.095 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -5.898 2.661 18.506 1.00 0.00 H ATOM 2771 N ILE A 173 -13.060 3.133 12.666 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.678 3.890 11.539 1.00 0.00 C ATOM 2773 C ILE A 173 -14.963 4.580 12.002 1.00 0.00 C ATOM 2774 O ILE A 173 -15.214 5.725 11.680 1.00 0.00 O ATOM 2775 CB ILE A 173 -13.987 2.840 10.473 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -12.681 2.198 9.996 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -14.685 3.509 9.289 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -11.655 3.291 9.689 1.00 0.00 C ATOM 2779 H ILE A 173 -12.971 2.158 12.614 1.00 0.00 H ATOM 2780 HA ILE A 173 -12.981 4.612 11.147 1.00 0.00 H ATOM 2781 HB ILE A 173 -14.634 2.081 10.890 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.296 1.549 10.769 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -12.869 1.623 9.103 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -14.219 3.191 8.369 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -14.603 4.581 9.382 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -15.728 3.228 9.279 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -11.026 2.975 8.869 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -11.044 3.467 10.562 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -12.168 4.202 9.419 1.00 0.00 H ATOM 2790 N GLY A 174 -15.777 3.894 12.756 1.00 0.00 N ATOM 2791 CA GLY A 174 -17.043 4.512 13.240 1.00 0.00 C ATOM 2792 C GLY A 174 -18.234 3.873 12.522 1.00 0.00 C ATOM 2793 O GLY A 174 -18.382 3.987 11.321 1.00 0.00 O ATOM 2794 H GLY A 174 -15.555 2.973 13.004 1.00 0.00 H ATOM 2795 1HA GLY A 174 -17.136 4.353 14.305 1.00 0.00 H ATOM 2796 2HA GLY A 174 -17.030 5.572 13.034 1.00 0.00 H ATOM 2797 N GLU A 175 -19.087 3.206 13.250 1.00 0.00 N ATOM 2798 CA GLU A 175 -20.271 2.564 12.611 1.00 0.00 C ATOM 2799 C GLU A 175 -20.987 3.574 11.712 1.00 0.00 C ATOM 2800 O GLU A 175 -21.562 3.222 10.699 1.00 0.00 O ATOM 2801 CB GLU A 175 -21.169 2.143 13.776 1.00 0.00 C ATOM 2802 CG GLU A 175 -22.549 1.751 13.247 1.00 0.00 C ATOM 2803 CD GLU A 175 -23.458 1.383 14.421 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -22.951 1.271 15.524 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -24.646 1.219 14.195 1.00 0.00 O ATOM 2806 H GLU A 175 -18.950 3.130 14.216 1.00 0.00 H ATOM 2807 HA GLU A 175 -19.971 1.698 12.042 1.00 0.00 H ATOM 2808 1HB GLU A 175 -20.725 1.298 14.284 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.272 2.965 14.468 1.00 0.00 H ATOM 2810 1HG GLU A 175 -22.976 2.584 12.704 1.00 0.00 H ATOM 2811 2HG GLU A 175 -22.453 0.902 12.587 1.00 0.00 H ATOM 2812 N SER A 176 -20.953 4.830 12.070 1.00 0.00 N ATOM 2813 CA SER A 176 -21.623 5.865 11.234 1.00 0.00 C ATOM 2814 C SER A 176 -21.073 5.819 9.807 1.00 0.00 C ATOM 2815 O SER A 176 -21.814 5.765 8.846 1.00 0.00 O ATOM 2816 CB SER A 176 -21.275 7.195 11.900 1.00 0.00 C ATOM 2817 OG SER A 176 -19.901 7.485 11.677 1.00 0.00 O ATOM 2818 H SER A 176 -20.478 5.092 12.887 1.00 0.00 H ATOM 2819 HA SER A 176 -22.691 5.718 11.233 1.00 0.00 H ATOM 2820 1HB SER A 176 -21.877 7.982 11.477 1.00 0.00 H ATOM 2821 2HB SER A 176 -21.470 7.127 12.963 1.00 0.00 H ATOM 2822 HG SER A 176 -19.646 8.191 12.275 1.00 0.00 H ATOM 2823 N ALA A 177 -19.778 5.831 9.661 1.00 0.00 N ATOM 2824 CA ALA A 177 -19.184 5.779 8.296 1.00 0.00 C ATOM 2825 C ALA A 177 -19.700 4.541 7.558 1.00 0.00 C ATOM 2826 O ALA A 177 -20.047 4.595 6.393 1.00 0.00 O ATOM 2827 CB ALA A 177 -17.676 5.677 8.524 1.00 0.00 C ATOM 2828 H ALA A 177 -19.195 5.870 10.448 1.00 0.00 H ATOM 2829 HA ALA A 177 -19.417 6.676 7.745 1.00 0.00 H ATOM 2830 1HB ALA A 177 -17.203 6.603 8.233 1.00 0.00 H ATOM 2831 2HB ALA A 177 -17.275 4.867 7.932 1.00 0.00 H ATOM 2832 3HB ALA A 177 -17.483 5.487 9.570 1.00 0.00 H ATOM 2833 N ILE A 178 -19.759 3.426 8.233 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.258 2.185 7.579 1.00 0.00 C ATOM 2835 C ILE A 178 -21.678 2.410 7.060 1.00 0.00 C ATOM 2836 O ILE A 178 -22.105 1.805 6.097 1.00 0.00 O ATOM 2837 CB ILE A 178 -20.248 1.122 8.679 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -18.829 0.973 9.234 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -20.704 -0.218 8.098 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -17.887 0.550 8.108 1.00 0.00 C ATOM 2841 H ILE A 178 -19.481 3.408 9.171 1.00 0.00 H ATOM 2842 HA ILE A 178 -19.602 1.891 6.775 1.00 0.00 H ATOM 2843 HB ILE A 178 -20.920 1.418 9.472 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -18.501 1.917 9.645 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -18.822 0.221 10.008 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -21.766 -0.338 8.259 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -20.173 -1.021 8.586 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -20.495 -0.240 7.039 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -18.467 0.216 7.261 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -17.255 -0.256 8.451 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -17.274 1.389 7.816 1.00 0.00 H ATOM 2852 N SER A 179 -22.412 3.286 7.690 1.00 0.00 N ATOM 2853 CA SER A 179 -23.802 3.563 7.233 1.00 0.00 C ATOM 2854 C SER A 179 -23.770 4.436 5.975 1.00 0.00 C ATOM 2855 O SER A 179 -24.620 4.332 5.113 1.00 0.00 O ATOM 2856 CB SER A 179 -24.460 4.311 8.392 1.00 0.00 C ATOM 2857 OG SER A 179 -25.462 5.179 7.880 1.00 0.00 O ATOM 2858 H SER A 179 -22.046 3.767 8.462 1.00 0.00 H ATOM 2859 HA SER A 179 -24.328 2.642 7.041 1.00 0.00 H ATOM 2860 1HB SER A 179 -24.911 3.607 9.069 1.00 0.00 H ATOM 2861 2HB SER A 179 -23.709 4.884 8.919 1.00 0.00 H ATOM 2862 HG SER A 179 -25.791 5.714 8.606 1.00 0.00 H ATOM 2863 N ARG A 180 -22.790 5.292 5.864 1.00 0.00 N ATOM 2864 CA ARG A 180 -22.684 6.166 4.676 1.00 0.00 C ATOM 2865 C ARG A 180 -22.500 5.324 3.415 1.00 0.00 C ATOM 2866 O ARG A 180 -22.966 5.673 2.348 1.00 0.00 O ATOM 2867 CB ARG A 180 -21.435 6.984 4.957 1.00 0.00 C ATOM 2868 CG ARG A 180 -21.539 7.637 6.335 1.00 0.00 C ATOM 2869 CD ARG A 180 -22.934 8.244 6.518 1.00 0.00 C ATOM 2870 NE ARG A 180 -23.121 9.133 5.336 1.00 0.00 N ATOM 2871 CZ ARG A 180 -24.311 9.570 5.027 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -25.358 9.140 5.678 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -24.456 10.439 4.065 1.00 0.00 N ATOM 2874 H ARG A 180 -22.111 5.361 6.562 1.00 0.00 H ATOM 2875 HA ARG A 180 -23.544 6.811 4.592 1.00 0.00 H ATOM 2876 1HB ARG A 180 -20.578 6.332 4.938 1.00 0.00 H ATOM 2877 2HB ARG A 180 -21.330 7.740 4.210 1.00 0.00 H ATOM 2878 1HG ARG A 180 -21.362 6.897 7.098 1.00 0.00 H ATOM 2879 2HG ARG A 180 -20.801 8.412 6.417 1.00 0.00 H ATOM 2880 1HD ARG A 180 -23.682 7.464 6.528 1.00 0.00 H ATOM 2881 2HD ARG A 180 -22.977 8.822 7.427 1.00 0.00 H ATOM 2882 HE ARG A 180 -22.349 9.387 4.790 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -25.249 8.475 6.417 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -26.268 9.477 5.438 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -23.655 10.771 3.566 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -25.368 10.773 3.824 1.00 0.00 H ATOM 2887 N TYR A 181 -21.837 4.208 3.535 1.00 0.00 N ATOM 2888 CA TYR A 181 -21.634 3.328 2.351 1.00 0.00 C ATOM 2889 C TYR A 181 -22.012 1.913 2.756 1.00 0.00 C ATOM 2890 O TYR A 181 -21.402 0.946 2.348 1.00 0.00 O ATOM 2891 CB TYR A 181 -20.140 3.408 2.008 1.00 0.00 C ATOM 2892 CG TYR A 181 -19.603 4.796 2.280 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -19.583 5.753 1.259 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -19.116 5.120 3.552 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -19.078 7.035 1.512 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -18.612 6.402 3.804 1.00 0.00 C ATOM 2897 CZ TYR A 181 -18.593 7.359 2.784 1.00 0.00 C ATOM 2898 OH TYR A 181 -18.096 8.622 3.032 1.00 0.00 O ATOM 2899 H TYR A 181 -21.484 3.932 4.412 1.00 0.00 H ATOM 2900 HA TYR A 181 -22.233 3.664 1.518 1.00 0.00 H ATOM 2901 1HB TYR A 181 -19.598 2.693 2.610 1.00 0.00 H ATOM 2902 2HB TYR A 181 -20.002 3.170 0.964 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -19.958 5.504 0.277 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -19.130 4.381 4.340 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -19.063 7.773 0.724 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -18.243 6.652 4.789 1.00 0.00 H ATOM 2907 HH TYR A 181 -18.433 9.212 2.353 1.00 0.00 H ATOM 2908 N PHE A 182 -23.004 1.798 3.590 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.422 0.460 4.073 1.00 0.00 C ATOM 2910 C PHE A 182 -23.539 -0.527 2.915 1.00 0.00 C ATOM 2911 O PHE A 182 -22.936 -1.582 2.915 1.00 0.00 O ATOM 2912 CB PHE A 182 -24.796 0.677 4.700 1.00 0.00 C ATOM 2913 CG PHE A 182 -25.007 -0.327 5.807 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -25.993 -1.314 5.681 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -24.213 -0.273 6.958 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -26.185 -2.246 6.709 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -24.405 -1.205 7.985 1.00 0.00 C ATOM 2918 CZ PHE A 182 -25.391 -2.192 7.860 1.00 0.00 C ATOM 2919 H PHE A 182 -23.460 2.600 3.920 1.00 0.00 H ATOM 2920 HA PHE A 182 -22.727 0.111 4.816 1.00 0.00 H ATOM 2921 1HB PHE A 182 -24.859 1.677 5.094 1.00 0.00 H ATOM 2922 2HB PHE A 182 -25.557 0.540 3.945 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -26.606 -1.355 4.792 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -23.454 0.488 7.056 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -26.945 -3.008 6.613 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -23.792 -1.163 8.874 1.00 0.00 H ATOM 2927 HZ PHE A 182 -25.537 -2.910 8.652 1.00 0.00 H ATOM 2928 N GLU A 183 -24.325 -0.191 1.935 1.00 0.00 N ATOM 2929 CA GLU A 183 -24.508 -1.111 0.767 1.00 0.00 C ATOM 2930 C GLU A 183 -23.214 -1.179 -0.040 1.00 0.00 C ATOM 2931 O GLU A 183 -22.815 -2.223 -0.514 1.00 0.00 O ATOM 2932 CB GLU A 183 -25.629 -0.508 -0.094 1.00 0.00 C ATOM 2933 CG GLU A 183 -26.653 0.211 0.784 1.00 0.00 C ATOM 2934 CD GLU A 183 -28.007 0.250 0.074 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -28.364 1.306 -0.421 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -28.664 -0.778 0.037 1.00 0.00 O ATOM 2937 H GLU A 183 -24.801 0.666 1.974 1.00 0.00 H ATOM 2938 HA GLU A 183 -24.794 -2.094 1.107 1.00 0.00 H ATOM 2939 1HB GLU A 183 -25.202 0.195 -0.795 1.00 0.00 H ATOM 2940 2HB GLU A 183 -26.121 -1.300 -0.639 1.00 0.00 H ATOM 2941 1HG GLU A 183 -26.752 -0.313 1.724 1.00 0.00 H ATOM 2942 2HG GLU A 183 -26.312 1.219 0.968 1.00 0.00 H ATOM 2943 N GLU A 184 -22.566 -0.066 -0.205 1.00 0.00 N ATOM 2944 CA GLU A 184 -21.297 -0.050 -0.991 1.00 0.00 C ATOM 2945 C GLU A 184 -20.189 -0.825 -0.265 1.00 0.00 C ATOM 2946 O GLU A 184 -19.363 -1.466 -0.884 1.00 0.00 O ATOM 2947 CB GLU A 184 -20.925 1.427 -1.106 1.00 0.00 C ATOM 2948 CG GLU A 184 -22.144 2.230 -1.564 1.00 0.00 C ATOM 2949 CD GLU A 184 -21.700 3.308 -2.556 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -22.519 4.144 -2.899 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -20.548 3.278 -2.955 1.00 0.00 O ATOM 2952 H GLU A 184 -22.920 0.765 0.183 1.00 0.00 H ATOM 2953 HA GLU A 184 -21.460 -0.461 -1.973 1.00 0.00 H ATOM 2954 1HB GLU A 184 -20.594 1.790 -0.143 1.00 0.00 H ATOM 2955 2HB GLU A 184 -20.130 1.542 -1.826 1.00 0.00 H ATOM 2956 1HG GLU A 184 -22.852 1.568 -2.044 1.00 0.00 H ATOM 2957 2HG GLU A 184 -22.610 2.699 -0.712 1.00 0.00 H ATOM 2958 N TYR A 185 -20.149 -0.757 1.038 1.00 0.00 N ATOM 2959 CA TYR A 185 -19.076 -1.476 1.791 1.00 0.00 C ATOM 2960 C TYR A 185 -19.454 -2.947 2.033 1.00 0.00 C ATOM 2961 O TYR A 185 -18.601 -3.813 2.066 1.00 0.00 O ATOM 2962 CB TYR A 185 -18.951 -0.710 3.116 1.00 0.00 C ATOM 2963 CG TYR A 185 -18.407 -1.618 4.198 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -19.270 -2.480 4.883 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.043 -1.596 4.515 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -18.771 -3.320 5.886 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -16.544 -2.436 5.518 1.00 0.00 C ATOM 2968 CZ TYR A 185 -17.408 -3.299 6.203 1.00 0.00 C ATOM 2969 OH TYR A 185 -16.918 -4.126 7.192 1.00 0.00 O ATOM 2970 H TYR A 185 -20.815 -0.225 1.522 1.00 0.00 H ATOM 2971 HA TYR A 185 -18.145 -1.418 1.251 1.00 0.00 H ATOM 2972 1HB TYR A 185 -18.281 0.126 2.981 1.00 0.00 H ATOM 2973 2HB TYR A 185 -19.923 -0.344 3.411 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -20.322 -2.497 4.639 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -16.378 -0.930 3.986 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -19.437 -3.985 6.413 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -15.492 -2.420 5.761 1.00 0.00 H ATOM 2978 HH TYR A 185 -16.172 -4.611 6.831 1.00 0.00 H ATOM 2979 N ARG A 186 -20.711 -3.235 2.227 1.00 0.00 N ATOM 2980 CA ARG A 186 -21.124 -4.633 2.491 1.00 0.00 C ATOM 2981 C ARG A 186 -20.861 -5.531 1.283 1.00 0.00 C ATOM 2982 O ARG A 186 -21.015 -6.734 1.349 1.00 0.00 O ATOM 2983 CB ARG A 186 -22.614 -4.521 2.767 1.00 0.00 C ATOM 2984 CG ARG A 186 -23.324 -4.060 1.498 1.00 0.00 C ATOM 2985 CD ARG A 186 -24.810 -4.402 1.587 1.00 0.00 C ATOM 2986 NE ARG A 186 -25.253 -4.534 0.172 1.00 0.00 N ATOM 2987 CZ ARG A 186 -26.508 -4.761 -0.103 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -27.107 -5.800 0.410 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -27.161 -3.951 -0.889 1.00 0.00 N ATOM 2990 H ARG A 186 -21.389 -2.532 2.216 1.00 0.00 H ATOM 2991 HA ARG A 186 -20.619 -5.013 3.353 1.00 0.00 H ATOM 2992 1HB ARG A 186 -22.992 -5.475 3.065 1.00 0.00 H ATOM 2993 2HB ARG A 186 -22.783 -3.802 3.553 1.00 0.00 H ATOM 2994 1HG ARG A 186 -23.203 -2.996 1.393 1.00 0.00 H ATOM 2995 2HG ARG A 186 -22.892 -4.558 0.642 1.00 0.00 H ATOM 2996 1HD ARG A 186 -24.948 -5.336 2.117 1.00 0.00 H ATOM 2997 2HD ARG A 186 -25.352 -3.607 2.074 1.00 0.00 H ATOM 2998 HE ARG A 186 -24.600 -4.449 -0.554 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -26.607 -6.420 1.014 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -28.069 -5.977 0.197 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -26.700 -3.154 -1.281 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -28.122 -4.126 -1.100 1.00 0.00 H ATOM 3003 N ARG A 187 -20.467 -4.959 0.185 1.00 0.00 N ATOM 3004 CA ARG A 187 -20.194 -5.785 -1.028 1.00 0.00 C ATOM 3005 C ARG A 187 -19.423 -7.045 -0.633 1.00 0.00 C ATOM 3006 O ARG A 187 -18.543 -7.005 0.203 1.00 0.00 O ATOM 3007 CB ARG A 187 -19.343 -4.899 -1.939 1.00 0.00 C ATOM 3008 CG ARG A 187 -19.327 -5.492 -3.350 1.00 0.00 C ATOM 3009 CD ARG A 187 -18.416 -4.658 -4.252 1.00 0.00 C ATOM 3010 NE ARG A 187 -19.341 -3.781 -5.022 1.00 0.00 N ATOM 3011 CZ ARG A 187 -19.724 -4.129 -6.220 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -20.494 -5.171 -6.381 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -19.336 -3.435 -7.256 1.00 0.00 N ATOM 3014 H ARG A 187 -20.351 -3.990 0.160 1.00 0.00 H ATOM 3015 HA ARG A 187 -21.116 -6.047 -1.522 1.00 0.00 H ATOM 3016 1HB ARG A 187 -19.762 -3.905 -1.969 1.00 0.00 H ATOM 3017 2HB ARG A 187 -18.333 -4.855 -1.559 1.00 0.00 H ATOM 3018 1HG ARG A 187 -18.960 -6.508 -3.310 1.00 0.00 H ATOM 3019 2HG ARG A 187 -20.328 -5.488 -3.753 1.00 0.00 H ATOM 3020 1HD ARG A 187 -17.738 -4.063 -3.654 1.00 0.00 H ATOM 3021 2HD ARG A 187 -17.865 -5.296 -4.924 1.00 0.00 H ATOM 3022 HE ARG A 187 -19.664 -2.944 -4.628 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -20.790 -5.701 -5.586 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -20.790 -5.440 -7.299 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -18.746 -2.638 -7.131 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -19.628 -3.702 -8.173 1.00 0.00 H ATOM 3027 N PHE A 188 -19.749 -8.164 -1.219 1.00 0.00 N ATOM 3028 CA PHE A 188 -19.034 -9.426 -0.868 1.00 0.00 C ATOM 3029 C PHE A 188 -19.200 -9.729 0.625 1.00 0.00 C ATOM 3030 O PHE A 188 -18.859 -8.929 1.474 1.00 0.00 O ATOM 3031 CB PHE A 188 -17.564 -9.161 -1.201 1.00 0.00 C ATOM 3032 CG PHE A 188 -17.440 -8.703 -2.634 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -18.068 -9.424 -3.657 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -16.691 -7.561 -2.941 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -17.947 -9.001 -4.987 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -16.571 -7.139 -4.270 1.00 0.00 C ATOM 3037 CZ PHE A 188 -17.197 -7.859 -5.293 1.00 0.00 C ATOM 3038 H PHE A 188 -20.466 -8.177 -1.888 1.00 0.00 H ATOM 3039 HA PHE A 188 -19.404 -10.247 -1.462 1.00 0.00 H ATOM 3040 1HB PHE A 188 -17.179 -8.395 -0.544 1.00 0.00 H ATOM 3041 2HB PHE A 188 -16.997 -10.069 -1.064 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -18.646 -10.305 -3.422 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -16.208 -7.005 -2.151 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -18.430 -9.556 -5.777 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -15.992 -6.257 -4.506 1.00 0.00 H ATOM 3046 HZ PHE A 188 -17.103 -7.533 -6.319 1.00 0.00 H ATOM 3047 N PHE A 189 -19.720 -10.879 0.952 1.00 0.00 N ATOM 3048 CA PHE A 189 -19.907 -11.235 2.390 1.00 0.00 C ATOM 3049 C PHE A 189 -20.993 -10.359 3.018 1.00 0.00 C ATOM 3050 O PHE A 189 -21.141 -9.203 2.672 1.00 0.00 O ATOM 3051 CB PHE A 189 -18.558 -10.967 3.057 1.00 0.00 C ATOM 3052 CG PHE A 189 -18.397 -11.893 4.238 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -18.575 -11.407 5.540 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -18.074 -13.239 4.030 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -18.430 -12.270 6.634 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -17.930 -14.100 5.124 1.00 0.00 C ATOM 3057 CZ PHE A 189 -18.108 -13.616 6.426 1.00 0.00 C ATOM 3058 H PHE A 189 -19.988 -11.511 0.253 1.00 0.00 H ATOM 3059 HA PHE A 189 -20.164 -12.279 2.487 1.00 0.00 H ATOM 3060 1HB PHE A 189 -17.763 -11.141 2.349 1.00 0.00 H ATOM 3061 2HB PHE A 189 -18.521 -9.942 3.397 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -18.822 -10.369 5.700 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -17.937 -13.612 3.026 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -18.567 -11.897 7.638 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -17.681 -15.139 4.965 1.00 0.00 H ATOM 3066 HZ PHE A 189 -17.998 -14.281 7.269 1.00 0.00 H ATOM 3067 N PRO A 190 -21.715 -10.949 3.928 1.00 0.00 N ATOM 3068 CA PRO A 190 -22.801 -10.230 4.625 1.00 0.00 C ATOM 3069 C PRO A 190 -22.229 -9.375 5.760 1.00 0.00 C ATOM 3070 O PRO A 190 -21.157 -9.637 6.266 1.00 0.00 O ATOM 3071 CB PRO A 190 -23.670 -11.354 5.180 1.00 0.00 C ATOM 3072 CG PRO A 190 -22.761 -12.538 5.314 1.00 0.00 C ATOM 3073 CD PRO A 190 -21.589 -12.336 4.383 1.00 0.00 C ATOM 3074 HA PRO A 190 -23.368 -9.627 3.936 1.00 0.00 H ATOM 3075 1HB PRO A 190 -24.071 -11.074 6.144 1.00 0.00 H ATOM 3076 2HB PRO A 190 -24.470 -11.582 4.493 1.00 0.00 H ATOM 3077 1HG PRO A 190 -22.411 -12.615 6.334 1.00 0.00 H ATOM 3078 2HG PRO A 190 -23.289 -13.438 5.040 1.00 0.00 H ATOM 3079 1HD PRO A 190 -20.658 -12.477 4.914 1.00 0.00 H ATOM 3080 2HD PRO A 190 -21.653 -13.010 3.543 1.00 0.00 H ATOM 3081 N ILE A 191 -22.941 -8.360 6.165 1.00 0.00 N ATOM 3082 CA ILE A 191 -22.438 -7.494 7.271 1.00 0.00 C ATOM 3083 C ILE A 191 -23.307 -7.677 8.518 1.00 0.00 C ATOM 3084 O ILE A 191 -23.524 -6.753 9.276 1.00 0.00 O ATOM 3085 CB ILE A 191 -22.547 -6.060 6.746 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -23.900 -5.866 6.059 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -21.425 -5.794 5.741 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -24.444 -4.473 6.385 1.00 0.00 C ATOM 3089 H ILE A 191 -23.806 -8.170 5.745 1.00 0.00 H ATOM 3090 HA ILE A 191 -21.408 -7.728 7.492 1.00 0.00 H ATOM 3091 HB ILE A 191 -22.460 -5.370 7.573 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -23.778 -5.963 4.989 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -24.595 -6.613 6.412 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -20.559 -6.384 6.002 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -21.166 -4.746 5.759 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -21.758 -6.064 4.750 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -25.237 -4.559 7.113 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -24.826 -4.017 5.485 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -23.650 -3.864 6.789 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 16.845 -8.934 -4.879 1.00 0.00 O ATOM 3102 C5* G B 1 17.170 -7.617 -5.327 1.00 0.00 C ATOM 3103 C4* G B 1 17.222 -6.649 -4.169 1.00 0.00 C ATOM 3104 O4* G B 1 17.477 -7.384 -2.945 1.00 0.00 O ATOM 3105 C3* G B 1 18.332 -5.601 -4.256 1.00 0.00 C ATOM 3106 O3* G B 1 17.826 -4.380 -4.806 1.00 0.00 O ATOM 3107 C2* G B 1 18.742 -5.416 -2.806 1.00 0.00 C ATOM 3108 C1* G B 1 18.597 -6.826 -2.272 1.00 0.00 C ATOM 3109 N9 G B 1 19.736 -7.687 -2.547 1.00 0.00 N ATOM 3110 C8 G B 1 19.883 -8.458 -3.660 1.00 0.00 C ATOM 3111 N7 G B 1 20.994 -9.143 -3.672 1.00 0.00 N ATOM 3112 C5 G B 1 21.620 -8.793 -2.483 1.00 0.00 C ATOM 3113 C6 G B 1 22.860 -9.212 -1.937 1.00 0.00 C ATOM 3114 O6 G B 1 23.684 -10.003 -2.410 1.00 0.00 O ATOM 3115 N1 G B 1 23.108 -8.608 -0.706 1.00 0.00 N ATOM 3116 C2 G B 1 22.270 -7.716 -0.084 1.00 0.00 C ATOM 3117 N2 G B 1 22.686 -7.241 1.099 1.00 0.00 N ATOM 3118 N3 G B 1 21.112 -7.317 -0.582 1.00 0.00 N ATOM 3119 C4 G B 1 20.852 -7.892 -1.776 1.00 0.00 C ATOM 3120 1H5* G B 1 16.416 -7.279 -6.038 1.00 0.00 H ATOM 3121 2H5* G B 1 18.142 -7.630 -5.820 1.00 0.00 H ATOM 3122 H4* G B 1 16.277 -6.103 -4.153 1.00 0.00 H ATOM 3123 H3* G B 1 19.158 -5.957 -4.869 1.00 0.00 H ATOM 3124 H1* G B 1 18.397 -6.830 -1.201 1.00 0.00 H ATOM 3125 H8 G B 1 19.145 -8.488 -4.446 1.00 0.00 H ATOM 3126 H1 G B 1 23.970 -8.845 -0.236 1.00 0.00 H ATOM 3127 1H2 G B 1 22.114 -6.581 1.608 1.00 0.00 H ATOM 3128 2H2 G B 1 23.569 -7.544 1.482 1.00 0.00 H ATOM 3129 H5T G B 1 17.015 -9.531 -5.611 1.00 0.00 H ATOM 3130 1H2* G B 1 19.762 -5.050 -2.731 1.00 0.00 H ATOM 3131 2H2* G B 1 18.097 -4.701 -2.299 1.00 0.00 H ATOM 3132 P T B 2 18.305 -3.907 -6.266 1.00 0.00 P ATOM 3133 O1P T B 2 17.751 -4.871 -7.249 1.00 0.00 O ATOM 3134 O2P T B 2 19.768 -3.667 -6.221 1.00 0.00 O ATOM 3135 O5* T B 2 17.575 -2.507 -6.477 1.00 0.00 O ATOM 3136 C5* T B 2 16.941 -2.188 -7.717 1.00 0.00 C ATOM 3137 C4* T B 2 16.167 -0.897 -7.587 1.00 0.00 C ATOM 3138 O4* T B 2 15.371 -0.709 -8.779 1.00 0.00 O ATOM 3139 C3* T B 2 15.197 -0.853 -6.402 1.00 0.00 C ATOM 3140 O3* T B 2 15.617 0.149 -5.469 1.00 0.00 O ATOM 3141 C2* T B 2 13.857 -0.486 -7.021 1.00 0.00 C ATOM 3142 C1* T B 2 14.013 -0.918 -8.464 1.00 0.00 C ATOM 3143 N1 T B 2 13.703 -2.327 -8.724 1.00 0.00 N ATOM 3144 C2 T B 2 13.606 -2.764 -10.025 1.00 0.00 C ATOM 3145 O2 T B 2 13.762 -2.031 -10.988 1.00 0.00 O ATOM 3146 N3 T B 2 13.320 -4.098 -10.160 1.00 0.00 N ATOM 3147 C4 T B 2 13.131 -5.013 -9.144 1.00 0.00 C ATOM 3148 O4 T B 2 12.878 -6.184 -9.415 1.00 0.00 O ATOM 3149 C5 T B 2 13.250 -4.480 -7.804 1.00 0.00 C ATOM 3150 C5M T B 2 13.120 -5.409 -6.641 1.00 0.00 C ATOM 3151 C6 T B 2 13.520 -3.175 -7.664 1.00 0.00 C ATOM 3152 1H5* T B 2 16.254 -2.987 -7.995 1.00 0.00 H ATOM 3153 2H5* T B 2 17.694 -2.076 -8.497 1.00 0.00 H ATOM 3154 H4* T B 2 16.890 -0.099 -7.426 1.00 0.00 H ATOM 3155 H3* T B 2 15.159 -1.816 -5.894 1.00 0.00 H ATOM 3156 1H2* T B 2 13.037 -1.001 -6.523 1.00 0.00 H ATOM 3157 2H2* T B 2 13.666 0.583 -6.944 1.00 0.00 H ATOM 3158 H1* T B 2 13.411 -0.303 -9.122 1.00 0.00 H ATOM 3159 H3 T B 2 13.231 -4.447 -11.103 1.00 0.00 H ATOM 3160 1H5M T B 2 13.915 -5.203 -5.923 1.00 0.00 H ATOM 3161 2H5M T B 2 13.200 -6.440 -6.987 1.00 0.00 H ATOM 3162 3H5M T B 2 12.151 -5.260 -6.163 1.00 0.00 H ATOM 3163 H6 T B 2 13.590 -2.760 -6.662 1.00 0.00 H ATOM 3164 P G B 3 14.518 1.008 -4.666 1.00 0.00 P ATOM 3165 O1P G B 3 15.101 1.396 -3.358 1.00 0.00 O ATOM 3166 O2P G B 3 13.240 0.255 -4.703 1.00 0.00 O ATOM 3167 O5* G B 3 14.346 2.327 -5.542 1.00 0.00 O ATOM 3168 C5* G B 3 13.073 2.957 -5.679 1.00 0.00 C ATOM 3169 C4* G B 3 13.236 4.459 -5.715 1.00 0.00 C ATOM 3170 O4* G B 3 14.597 4.775 -6.060 1.00 0.00 O ATOM 3171 C3* G B 3 12.412 5.178 -6.776 1.00 0.00 C ATOM 3172 O3* G B 3 12.265 6.562 -6.426 1.00 0.00 O ATOM 3173 C2* G B 3 13.261 4.986 -8.019 1.00 0.00 C ATOM 3174 C1* G B 3 14.686 4.939 -7.471 1.00 0.00 C ATOM 3175 N9 G B 3 15.476 3.832 -7.993 1.00 0.00 N ATOM 3176 C8 G B 3 15.086 2.522 -8.069 1.00 0.00 C ATOM 3177 N7 G B 3 15.998 1.741 -8.584 1.00 0.00 N ATOM 3178 C5 G B 3 17.057 2.594 -8.863 1.00 0.00 C ATOM 3179 C6 G B 3 18.329 2.325 -9.434 1.00 0.00 C ATOM 3180 O6 G B 3 18.789 1.243 -9.818 1.00 0.00 O ATOM 3181 N1 G B 3 19.097 3.481 -9.537 1.00 0.00 N ATOM 3182 C2 G B 3 18.694 4.734 -9.145 1.00 0.00 C ATOM 3183 N2 G B 3 19.578 5.724 -9.325 1.00 0.00 N ATOM 3184 N3 G B 3 17.511 4.998 -8.615 1.00 0.00 N ATOM 3185 C4 G B 3 16.750 3.890 -8.503 1.00 0.00 C ATOM 3186 1H5* G B 3 12.438 2.687 -4.836 1.00 0.00 H ATOM 3187 2H5* G B 3 12.598 2.625 -6.603 1.00 0.00 H ATOM 3188 H4* G B 3 12.931 4.857 -4.747 1.00 0.00 H ATOM 3189 H3* G B 3 11.432 4.726 -6.884 1.00 0.00 H ATOM 3190 H1* G B 3 15.207 5.867 -7.669 1.00 0.00 H ATOM 3191 H8 G B 3 14.120 2.173 -7.735 1.00 0.00 H ATOM 3192 H1 G B 3 20.022 3.390 -9.934 1.00 0.00 H ATOM 3193 1H2 G B 3 19.336 6.666 -9.055 1.00 0.00 H ATOM 3194 2H2 G B 3 20.483 5.529 -9.727 1.00 0.00 H ATOM 3195 1H2* G B 3 12.991 4.070 -8.541 1.00 0.00 H ATOM 3196 2H2* G B 3 13.130 5.807 -8.719 1.00 0.00 H ATOM 3197 P T B 4 12.554 7.706 -7.520 1.00 0.00 P ATOM 3198 O1P T B 4 13.953 7.537 -7.994 1.00 0.00 O ATOM 3199 O2P T B 4 12.128 9.009 -6.946 1.00 0.00 O ATOM 3200 O5* T B 4 11.572 7.355 -8.725 1.00 0.00 O ATOM 3201 C5* T B 4 10.568 8.280 -9.148 1.00 0.00 C ATOM 3202 C4* T B 4 9.259 7.978 -8.459 1.00 0.00 C ATOM 3203 O4* T B 4 8.271 7.660 -9.460 1.00 0.00 O ATOM 3204 C3* T B 4 9.306 6.782 -7.506 1.00 0.00 C ATOM 3205 O3* T B 4 8.761 7.139 -6.231 1.00 0.00 O ATOM 3206 C2* T B 4 8.455 5.711 -8.165 1.00 0.00 C ATOM 3207 C1* T B 4 8.113 6.263 -9.533 1.00 0.00 C ATOM 3208 N1 T B 4 8.966 5.762 -10.615 1.00 0.00 N ATOM 3209 C2 T B 4 8.516 5.838 -11.914 1.00 0.00 C ATOM 3210 O2 T B 4 7.433 6.311 -12.216 1.00 0.00 O ATOM 3211 N3 T B 4 9.386 5.341 -12.850 1.00 0.00 N ATOM 3212 C4 T B 4 10.630 4.791 -12.618 1.00 0.00 C ATOM 3213 O4 T B 4 11.301 4.378 -13.560 1.00 0.00 O ATOM 3214 C5 T B 4 11.037 4.746 -11.232 1.00 0.00 C ATOM 3215 C5M T B 4 12.374 4.174 -10.889 1.00 0.00 C ATOM 3216 C6 T B 4 10.194 5.225 -10.307 1.00 0.00 C ATOM 3217 1H5* T B 4 10.430 8.202 -10.227 1.00 0.00 H ATOM 3218 2H5* T B 4 10.877 9.296 -8.900 1.00 0.00 H ATOM 3219 H4* T B 4 8.992 8.847 -7.857 1.00 0.00 H ATOM 3220 H3* T B 4 10.322 6.443 -7.370 1.00 0.00 H ATOM 3221 1H2* T B 4 8.992 4.765 -8.227 1.00 0.00 H ATOM 3222 2H2* T B 4 7.545 5.529 -7.603 1.00 0.00 H ATOM 3223 H1* T B 4 7.080 6.060 -9.778 1.00 0.00 H ATOM 3224 H3 T B 4 9.079 5.375 -13.811 1.00 0.00 H ATOM 3225 1H5M T B 4 12.942 4.904 -10.312 1.00 0.00 H ATOM 3226 2H5M T B 4 12.914 3.935 -11.805 1.00 0.00 H ATOM 3227 3H5M T B 4 12.241 3.269 -10.297 1.00 0.00 H ATOM 3228 H6 T B 4 10.491 5.189 -9.258 1.00 0.00 H ATOM 3229 P G B 5 9.532 8.198 -5.296 1.00 0.00 P ATOM 3230 O1P G B 5 9.445 9.526 -5.952 1.00 0.00 O ATOM 3231 O2P G B 5 10.863 7.634 -4.954 1.00 0.00 O ATOM 3232 O5* G B 5 8.657 8.250 -3.964 1.00 0.00 O ATOM 3233 C5* G B 5 7.825 9.375 -3.674 1.00 0.00 C ATOM 3234 C4* G B 5 8.040 9.834 -2.251 1.00 0.00 C ATOM 3235 O4* G B 5 9.104 9.050 -1.647 1.00 0.00 O ATOM 3236 C3* G B 5 8.465 11.299 -2.115 1.00 0.00 C ATOM 3237 O3* G B 5 7.362 12.097 -1.674 1.00 0.00 O ATOM 3238 C2* G B 5 9.551 11.256 -1.058 1.00 0.00 C ATOM 3239 C1* G B 5 10.183 9.903 -1.318 1.00 0.00 C ATOM 3240 N9 G B 5 11.131 9.853 -2.423 1.00 0.00 N ATOM 3241 C8 G B 5 10.816 10.165 -3.697 1.00 0.00 C ATOM 3242 N7 G B 5 11.810 10.042 -4.534 1.00 0.00 N ATOM 3243 C5 G B 5 12.864 9.615 -3.739 1.00 0.00 C ATOM 3244 C6 G B 5 14.209 9.312 -4.079 1.00 0.00 C ATOM 3245 O6 G B 5 14.753 9.362 -5.189 1.00 0.00 O ATOM 3246 N1 G B 5 14.941 8.918 -2.965 1.00 0.00 N ATOM 3247 C2 G B 5 14.445 8.827 -1.687 1.00 0.00 C ATOM 3248 N2 G B 5 15.313 8.425 -0.748 1.00 0.00 N ATOM 3249 N3 G B 5 13.193 9.107 -1.356 1.00 0.00 N ATOM 3250 C4 G B 5 12.463 9.492 -2.427 1.00 0.00 C ATOM 3251 1H5* G B 5 6.778 9.102 -3.806 1.00 0.00 H ATOM 3252 2H5* G B 5 8.067 10.193 -4.353 1.00 0.00 H ATOM 3253 H4* G B 5 7.088 9.740 -1.730 1.00 0.00 H ATOM 3254 H3* G B 5 8.836 11.690 -3.058 1.00 0.00 H ATOM 3255 H1* G B 5 10.664 9.525 -0.435 1.00 0.00 H ATOM 3256 H8 G B 5 9.838 10.478 -3.970 1.00 0.00 H ATOM 3257 H1 G B 5 15.914 8.682 -3.109 1.00 0.00 H ATOM 3258 1H2 G B 5 15.018 8.336 0.213 1.00 0.00 H ATOM 3259 2H2 G B 5 16.269 8.221 -1.003 1.00 0.00 H ATOM 3260 1H2* G B 5 10.253 12.073 -1.180 1.00 0.00 H ATOM 3261 2H2* G B 5 9.135 11.337 -0.059 1.00 0.00 H ATOM 3262 P G B 6 7.637 13.463 -0.872 1.00 0.00 P ATOM 3263 O1P G B 6 9.011 13.928 -1.193 1.00 0.00 O ATOM 3264 O2P G B 6 7.255 13.230 0.544 1.00 0.00 O ATOM 3265 O5* G B 6 6.600 14.498 -1.497 1.00 0.00 O ATOM 3266 C5* G B 6 5.979 15.494 -0.686 1.00 0.00 C ATOM 3267 C4* G B 6 5.949 16.817 -1.414 1.00 0.00 C ATOM 3268 O4* G B 6 6.975 16.823 -2.428 1.00 0.00 O ATOM 3269 C3* G B 6 4.655 17.109 -2.166 1.00 0.00 C ATOM 3270 O3* G B 6 4.466 18.520 -2.313 1.00 0.00 O ATOM 3271 C2* G B 6 4.892 16.455 -3.516 1.00 0.00 C ATOM 3272 C1* G B 6 6.409 16.490 -3.689 1.00 0.00 C ATOM 3273 N9 G B 6 6.979 15.217 -4.112 1.00 0.00 N ATOM 3274 C8 G B 6 6.341 14.003 -4.147 1.00 0.00 C ATOM 3275 N7 G B 6 7.101 13.032 -4.572 1.00 0.00 N ATOM 3276 C5 G B 6 8.320 13.643 -4.835 1.00 0.00 C ATOM 3277 C6 G B 6 9.536 13.099 -5.320 1.00 0.00 C ATOM 3278 O6 G B 6 9.787 11.927 -5.627 1.00 0.00 O ATOM 3279 N1 G B 6 10.523 14.072 -5.439 1.00 0.00 N ATOM 3280 C2 G B 6 10.361 15.400 -5.131 1.00 0.00 C ATOM 3281 N2 G B 6 11.434 16.185 -5.315 1.00 0.00 N ATOM 3282 N3 G B 6 9.233 15.922 -4.677 1.00 0.00 N ATOM 3283 C4 G B 6 8.262 14.993 -4.555 1.00 0.00 C ATOM 3284 1H5* G B 6 6.538 15.611 0.242 1.00 0.00 H ATOM 3285 2H5* G B 6 4.959 15.192 -0.451 1.00 0.00 H ATOM 3286 H4* G B 6 6.069 17.607 -0.673 1.00 0.00 H ATOM 3287 H3* G B 6 3.796 16.679 -1.652 1.00 0.00 H ATOM 3288 H1* G B 6 6.704 17.258 -4.405 1.00 0.00 H ATOM 3289 H8 G B 6 5.310 13.868 -3.853 1.00 0.00 H ATOM 3290 H1 G B 6 11.428 13.778 -5.779 1.00 0.00 H ATOM 3291 1H2 G B 6 11.380 17.173 -5.108 1.00 0.00 H ATOM 3292 2H2 G B 6 12.298 15.791 -5.659 1.00 0.00 H ATOM 3293 1H2* G B 6 4.499 15.441 -3.536 1.00 0.00 H ATOM 3294 2H2* G B 6 4.405 17.009 -4.316 1.00 0.00 H ATOM 3295 P G B 7 3.525 19.312 -1.276 1.00 0.00 P ATOM 3296 O1P G B 7 4.365 20.342 -0.614 1.00 0.00 O ATOM 3297 O2P G B 7 2.800 18.314 -0.449 1.00 0.00 O ATOM 3298 O5* G B 7 2.466 20.057 -2.205 1.00 0.00 O ATOM 3299 C5* G B 7 1.569 21.029 -1.665 1.00 0.00 C ATOM 3300 C4* G B 7 0.520 20.353 -0.814 1.00 0.00 C ATOM 3301 O4* G B 7 0.431 18.958 -1.152 1.00 0.00 O ATOM 3302 C3* G B 7 0.781 20.345 0.680 1.00 0.00 C ATOM 3303 O3* G B 7 0.439 21.614 1.250 1.00 0.00 O ATOM 3304 C2* G B 7 -0.160 19.251 1.133 1.00 0.00 C ATOM 3305 C1* G B 7 -0.184 18.294 -0.058 1.00 0.00 C ATOM 3306 N9 G B 7 0.537 17.054 0.180 1.00 0.00 N ATOM 3307 C8 G B 7 0.683 16.443 1.389 1.00 0.00 C ATOM 3308 N7 G B 7 1.387 15.345 1.335 1.00 0.00 N ATOM 3309 C5 G B 7 1.721 15.224 -0.007 1.00 0.00 C ATOM 3310 C6 G B 7 2.476 14.230 -0.682 1.00 0.00 C ATOM 3311 O6 G B 7 3.021 13.223 -0.214 1.00 0.00 O ATOM 3312 N1 G B 7 2.570 14.498 -2.045 1.00 0.00 N ATOM 3313 C2 G B 7 2.008 15.580 -2.677 1.00 0.00 C ATOM 3314 N2 G B 7 2.206 15.660 -4.000 1.00 0.00 N ATOM 3315 N3 G B 7 1.304 16.513 -2.059 1.00 0.00 N ATOM 3316 C4 G B 7 1.201 16.273 -0.735 1.00 0.00 C ATOM 3317 1H5* G B 7 1.077 21.565 -2.477 1.00 0.00 H ATOM 3318 2H5* G B 7 2.123 21.739 -1.052 1.00 0.00 H ATOM 3319 H4* G B 7 -0.423 20.877 -0.948 1.00 0.00 H ATOM 3320 H3* G B 7 1.819 20.107 0.903 1.00 0.00 H ATOM 3321 H1* G B 7 -1.204 18.058 -0.333 1.00 0.00 H ATOM 3322 H8 G B 7 0.250 16.838 2.293 1.00 0.00 H ATOM 3323 H1 G B 7 3.091 13.846 -2.615 1.00 0.00 H ATOM 3324 1H2 G B 7 1.818 16.431 -4.524 1.00 0.00 H ATOM 3325 2H2 G B 7 2.742 14.946 -4.473 1.00 0.00 H ATOM 3326 1H2* G B 7 0.187 18.769 2.047 1.00 0.00 H ATOM 3327 2H2* G B 7 -1.158 19.642 1.317 1.00 0.00 H ATOM 3328 P T B 8 -0.705 21.702 2.375 1.00 0.00 P ATOM 3329 O1P T B 8 -2.020 21.479 1.723 1.00 0.00 O ATOM 3330 O2P T B 8 -0.472 22.948 3.149 1.00 0.00 O ATOM 3331 O5* T B 8 -0.402 20.463 3.328 1.00 0.00 O ATOM 3332 C5* T B 8 -1.432 19.543 3.676 1.00 0.00 C ATOM 3333 C4* T B 8 -0.888 18.464 4.583 1.00 0.00 C ATOM 3334 O4* T B 8 0.133 17.716 3.880 1.00 0.00 O ATOM 3335 C3* T B 8 -0.252 19.001 5.863 1.00 0.00 C ATOM 3336 O3* T B 8 -1.040 18.651 7.006 1.00 0.00 O ATOM 3337 C2* T B 8 1.100 18.324 5.948 1.00 0.00 C ATOM 3338 C1* T B 8 1.368 17.743 4.572 1.00 0.00 C ATOM 3339 N1 T B 8 2.299 18.550 3.788 1.00 0.00 N ATOM 3340 C2 T B 8 3.440 17.988 3.266 1.00 0.00 C ATOM 3341 O2 T B 8 3.735 16.813 3.412 1.00 0.00 O ATOM 3342 N3 T B 8 4.232 18.861 2.562 1.00 0.00 N ATOM 3343 C4 T B 8 3.993 20.203 2.338 1.00 0.00 C ATOM 3344 O4 T B 8 4.798 20.868 1.691 1.00 0.00 O ATOM 3345 C5 T B 8 2.770 20.715 2.913 1.00 0.00 C ATOM 3346 C5M T B 8 2.402 22.145 2.678 1.00 0.00 C ATOM 3347 C6 T B 8 1.994 19.870 3.605 1.00 0.00 C ATOM 3348 1H5* T B 8 -1.827 19.083 2.784 1.00 0.00 H ATOM 3349 2H5* T B 8 -2.234 20.071 4.182 1.00 0.00 H ATOM 3350 H4* T B 8 -1.730 17.849 4.890 1.00 0.00 H ATOM 3351 H3* T B 8 -0.158 20.080 5.824 1.00 0.00 H ATOM 3352 1H2* T B 8 1.864 19.027 6.249 1.00 0.00 H ATOM 3353 2H2* T B 8 1.088 17.539 6.677 1.00 0.00 H ATOM 3354 H1* T B 8 1.751 16.722 4.637 1.00 0.00 H ATOM 3355 H3 T B 8 5.082 18.485 2.167 1.00 0.00 H ATOM 3356 1H5M T B 8 3.269 22.687 2.299 1.00 0.00 H ATOM 3357 2H5M T B 8 1.594 22.194 1.948 1.00 0.00 H ATOM 3358 3H5M T B 8 2.074 22.595 3.615 1.00 0.00 H ATOM 3359 H6 T B 8 1.066 20.241 4.047 1.00 0.00 H ATOM 3360 P G B 9 -0.842 19.455 8.386 1.00 0.00 P ATOM 3361 O1P G B 9 -0.118 20.709 8.061 1.00 0.00 O ATOM 3362 O2P G B 9 -0.279 18.526 9.399 1.00 0.00 O ATOM 3363 O5* G B 9 -2.323 19.848 8.830 1.00 0.00 O ATOM 3364 C5* G B 9 -3.117 18.962 9.621 1.00 0.00 C ATOM 3365 C4* G B 9 -4.292 18.460 8.813 1.00 0.00 C ATOM 3366 O4* G B 9 -5.134 19.586 8.470 1.00 0.00 O ATOM 3367 C3* G B 9 -3.901 17.806 7.483 1.00 0.00 C ATOM 3368 O3* G B 9 -4.205 16.405 7.506 1.00 0.00 O ATOM 3369 C2* G B 9 -4.753 18.527 6.458 1.00 0.00 C ATOM 3370 C1* G B 9 -4.917 19.878 7.113 1.00 0.00 C ATOM 3371 N9 G B 9 -3.763 20.765 7.034 1.00 0.00 N ATOM 3372 C8 G B 9 -2.587 20.509 6.393 1.00 0.00 C ATOM 3373 N7 G B 9 -1.721 21.481 6.488 1.00 0.00 N ATOM 3374 C5 G B 9 -2.376 22.444 7.243 1.00 0.00 C ATOM 3375 C6 G B 9 -1.942 23.723 7.676 1.00 0.00 C ATOM 3376 O6 G B 9 -0.857 24.281 7.473 1.00 0.00 O ATOM 3377 N1 G B 9 -2.922 24.370 8.421 1.00 0.00 N ATOM 3378 C2 G B 9 -4.162 23.853 8.711 1.00 0.00 C ATOM 3379 N2 G B 9 -4.969 24.632 9.446 1.00 0.00 N ATOM 3380 N3 G B 9 -4.577 22.662 8.312 1.00 0.00 N ATOM 3381 C4 G B 9 -3.640 22.017 7.589 1.00 0.00 C ATOM 3382 1H5* G B 9 -3.489 19.488 10.500 1.00 0.00 H ATOM 3383 2H5* G B 9 -2.513 18.113 9.940 1.00 0.00 H ATOM 3384 H4* G B 9 -4.802 17.700 9.403 1.00 0.00 H ATOM 3385 H3* G B 9 -2.843 17.939 7.284 1.00 0.00 H ATOM 3386 H1* G B 9 -5.781 20.397 6.722 1.00 0.00 H ATOM 3387 H8 G B 9 -2.399 19.593 5.867 1.00 0.00 H ATOM 3388 H1 G B 9 -2.706 25.291 8.775 1.00 0.00 H ATOM 3389 1H2 G B 9 -5.894 24.310 9.695 1.00 0.00 H ATOM 3390 2H2 G B 9 -4.653 25.542 9.747 1.00 0.00 H ATOM 3391 1H2* G B 9 -4.255 18.592 5.497 1.00 0.00 H ATOM 3392 2H2* G B 9 -5.691 18.000 6.297 1.00 0.00 H ATOM 3393 P T B 10 -5.714 15.918 7.779 1.00 0.00 P ATOM 3394 O1P T B 10 -5.980 16.008 9.237 1.00 0.00 O ATOM 3395 O2P T B 10 -5.886 14.617 7.085 1.00 0.00 O ATOM 3396 O5* T B 10 -6.616 17.002 7.038 1.00 0.00 O ATOM 3397 C5* T B 10 -8.020 16.808 6.875 1.00 0.00 C ATOM 3398 C4* T B 10 -8.553 17.737 5.809 1.00 0.00 C ATOM 3399 O4* T B 10 -9.808 18.300 6.264 1.00 0.00 O ATOM 3400 C3* T B 10 -7.648 18.925 5.492 1.00 0.00 C ATOM 3401 O3* T B 10 -6.904 18.698 4.285 1.00 0.00 O ATOM 3402 C2* T B 10 -8.617 20.077 5.326 1.00 0.00 C ATOM 3403 C1* T B 10 -9.703 19.709 6.310 1.00 0.00 C ATOM 3404 N1 T B 10 -9.412 20.098 7.693 1.00 0.00 N ATOM 3405 C2 T B 10 -10.421 20.051 8.628 1.00 0.00 C ATOM 3406 O2 T B 10 -11.556 19.692 8.365 1.00 0.00 O ATOM 3407 N3 T B 10 -10.049 20.444 9.888 1.00 0.00 N ATOM 3408 C4 T B 10 -8.800 20.870 10.290 1.00 0.00 C ATOM 3409 O4 T B 10 -8.612 21.195 11.458 1.00 0.00 O ATOM 3410 C5 T B 10 -7.794 20.893 9.252 1.00 0.00 C ATOM 3411 C5M T B 10 -6.424 21.388 9.584 1.00 0.00 C ATOM 3412 C6 T B 10 -8.141 20.502 8.020 1.00 0.00 C ATOM 3413 1H5* T B 10 -8.531 17.015 7.815 1.00 0.00 H ATOM 3414 2H5* T B 10 -8.215 15.778 6.583 1.00 0.00 H ATOM 3415 H4* T B 10 -8.646 17.167 4.890 1.00 0.00 H ATOM 3416 H3* T B 10 -6.955 19.102 6.304 1.00 0.00 H ATOM 3417 1H2* T B 10 -8.143 21.025 5.570 1.00 0.00 H ATOM 3418 2H2* T B 10 -8.977 20.147 4.305 1.00 0.00 H ATOM 3419 H1* T B 10 -10.653 20.138 6.022 1.00 0.00 H ATOM 3420 H3 T B 10 -10.768 20.414 10.596 1.00 0.00 H ATOM 3421 1H5M T B 10 -6.209 22.277 8.993 1.00 0.00 H ATOM 3422 2H5M T B 10 -6.371 21.633 10.644 1.00 0.00 H ATOM 3423 3H5M T B 10 -5.695 20.614 9.350 1.00 0.00 H ATOM 3424 H6 T B 10 -7.382 20.498 7.235 1.00 0.00 H ATOM 3425 P G B 11 -7.672 18.517 2.882 1.00 0.00 P ATOM 3426 O1P G B 11 -8.287 17.166 2.856 1.00 0.00 O ATOM 3427 O2P G B 11 -6.719 18.907 1.812 1.00 0.00 O ATOM 3428 O5* G B 11 -8.834 19.607 2.917 1.00 0.00 O ATOM 3429 C5* G B 11 -10.056 19.407 2.206 1.00 0.00 C ATOM 3430 C4* G B 11 -10.902 18.370 2.907 1.00 0.00 C ATOM 3431 O4* G B 11 -11.365 18.891 4.167 1.00 0.00 O ATOM 3432 C3* G B 11 -12.173 17.954 2.185 1.00 0.00 C ATOM 3433 O3* G B 11 -11.905 16.955 1.199 1.00 0.00 O ATOM 3434 C2* G B 11 -13.015 17.400 3.313 1.00 0.00 C ATOM 3435 C1* G B 11 -12.553 18.201 4.532 1.00 0.00 C ATOM 3436 N9 G B 11 -13.529 19.188 4.973 1.00 0.00 N ATOM 3437 C8 G B 11 -14.865 19.185 4.680 1.00 0.00 C ATOM 3438 N7 G B 11 -15.512 20.189 5.206 1.00 0.00 N ATOM 3439 C5 G B 11 -14.535 20.901 5.889 1.00 0.00 C ATOM 3440 C6 G B 11 -14.632 22.092 6.655 1.00 0.00 C ATOM 3441 O6 G B 11 -15.634 22.776 6.892 1.00 0.00 O ATOM 3442 N1 G B 11 -13.396 22.470 7.170 1.00 0.00 N ATOM 3443 C2 G B 11 -12.218 21.792 6.974 1.00 0.00 C ATOM 3444 N2 G B 11 -11.129 22.320 7.553 1.00 0.00 N ATOM 3445 N3 G B 11 -12.115 20.680 6.264 1.00 0.00 N ATOM 3446 C4 G B 11 -13.303 20.296 5.754 1.00 0.00 C ATOM 3447 1H5* G B 11 -9.840 19.067 1.194 1.00 0.00 H ATOM 3448 2H5* G B 11 -10.609 20.345 2.158 1.00 0.00 H ATOM 3449 H4* G B 11 -10.304 17.469 3.017 1.00 0.00 H ATOM 3450 H3* G B 11 -12.657 18.805 1.715 1.00 0.00 H ATOM 3451 H1* G B 11 -12.320 17.543 5.369 1.00 0.00 H ATOM 3452 H8 G B 11 -15.330 18.426 4.069 1.00 0.00 H ATOM 3453 H1 G B 11 -13.362 23.308 7.732 1.00 0.00 H ATOM 3454 1H2 G B 11 -10.232 21.869 7.446 1.00 0.00 H ATOM 3455 2H2 G B 11 -11.207 23.168 8.095 1.00 0.00 H ATOM 3456 H3T G B 11 -11.089 16.517 1.453 1.00 0.00 H ATOM 3457 1H2* G B 11 -14.074 17.538 3.107 1.00 0.00 H ATOM 3458 2H2* G B 11 -12.845 16.333 3.448 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 3 ATOM 1 N LYS A 5 17.523 -16.462 -5.922 1.00 0.00 N ATOM 2 CA LYS A 5 17.493 -15.965 -4.516 1.00 0.00 C ATOM 3 C LYS A 5 18.736 -15.115 -4.225 1.00 0.00 C ATOM 4 O LYS A 5 19.843 -15.482 -4.564 1.00 0.00 O ATOM 5 CB LYS A 5 17.491 -17.227 -3.653 1.00 0.00 C ATOM 6 CG LYS A 5 16.403 -17.114 -2.585 1.00 0.00 C ATOM 7 CD LYS A 5 15.157 -17.872 -3.043 1.00 0.00 C ATOM 8 CE LYS A 5 13.959 -16.920 -3.070 1.00 0.00 C ATOM 9 NZ LYS A 5 12.772 -17.792 -2.850 1.00 0.00 N ATOM 10 H LYS A 5 16.691 -16.739 -6.359 1.00 0.00 H ATOM 11 HA LYS A 5 16.596 -15.396 -4.337 1.00 0.00 H ATOM 12 1HB LYS A 5 17.295 -18.087 -4.277 1.00 0.00 H ATOM 13 2HB LYS A 5 18.452 -17.340 -3.175 1.00 0.00 H ATOM 14 1HG LYS A 5 16.763 -17.537 -1.658 1.00 0.00 H ATOM 15 2HG LYS A 5 16.153 -16.075 -2.433 1.00 0.00 H ATOM 16 1HD LYS A 5 15.325 -18.271 -4.034 1.00 0.00 H ATOM 17 2HD LYS A 5 14.956 -18.682 -2.358 1.00 0.00 H ATOM 18 1HE LYS A 5 14.044 -16.188 -2.279 1.00 0.00 H ATOM 19 2HE LYS A 5 13.886 -16.433 -4.030 1.00 0.00 H ATOM 20 1HZ LYS A 5 12.649 -17.959 -1.831 1.00 0.00 H ATOM 21 2HZ LYS A 5 12.917 -18.701 -3.337 1.00 0.00 H ATOM 22 3HZ LYS A 5 11.924 -17.327 -3.228 1.00 0.00 H ATOM 23 N MET A 6 18.561 -13.983 -3.598 1.00 0.00 N ATOM 24 CA MET A 6 19.733 -13.113 -3.287 1.00 0.00 C ATOM 25 C MET A 6 19.546 -12.437 -1.925 1.00 0.00 C ATOM 26 O MET A 6 20.173 -12.800 -0.950 1.00 0.00 O ATOM 27 CB MET A 6 19.761 -12.068 -4.405 1.00 0.00 C ATOM 28 CG MET A 6 20.682 -12.545 -5.530 1.00 0.00 C ATOM 29 SD MET A 6 19.703 -12.874 -7.016 1.00 0.00 S ATOM 30 CE MET A 6 20.629 -11.801 -8.142 1.00 0.00 C ATOM 31 H MET A 6 17.659 -13.703 -3.333 1.00 0.00 H ATOM 32 HA MET A 6 20.644 -13.690 -3.300 1.00 0.00 H ATOM 33 1HB MET A 6 18.761 -11.928 -4.791 1.00 0.00 H ATOM 34 2HB MET A 6 20.131 -11.132 -4.013 1.00 0.00 H ATOM 35 1HG MET A 6 21.415 -11.781 -5.744 1.00 0.00 H ATOM 36 2HG MET A 6 21.185 -13.451 -5.223 1.00 0.00 H ATOM 37 1HE MET A 6 20.423 -10.766 -7.903 1.00 0.00 H ATOM 38 2HE MET A 6 20.329 -11.998 -9.158 1.00 0.00 H ATOM 39 3HE MET A 6 21.686 -11.997 -8.036 1.00 0.00 H ATOM 40 N ALA A 7 18.688 -11.456 -1.851 1.00 0.00 N ATOM 41 CA ALA A 7 18.461 -10.756 -0.552 1.00 0.00 C ATOM 42 C ALA A 7 17.515 -11.571 0.330 1.00 0.00 C ATOM 43 O ALA A 7 16.439 -11.127 0.678 1.00 0.00 O ATOM 44 CB ALA A 7 17.816 -9.425 -0.926 1.00 0.00 C ATOM 45 H ALA A 7 18.193 -11.178 -2.649 1.00 0.00 H ATOM 46 HA ALA A 7 19.396 -10.584 -0.046 1.00 0.00 H ATOM 47 1HB ALA A 7 18.040 -9.194 -1.957 1.00 0.00 H ATOM 48 2HB ALA A 7 18.204 -8.645 -0.288 1.00 0.00 H ATOM 49 3HB ALA A 7 16.746 -9.498 -0.797 1.00 0.00 H ATOM 50 N ARG A 8 17.904 -12.759 0.691 1.00 0.00 N ATOM 51 CA ARG A 8 17.023 -13.599 1.545 1.00 0.00 C ATOM 52 C ARG A 8 15.626 -13.693 0.928 1.00 0.00 C ATOM 53 O ARG A 8 15.428 -13.394 -0.233 1.00 0.00 O ATOM 54 CB ARG A 8 16.966 -12.881 2.895 1.00 0.00 C ATOM 55 CG ARG A 8 18.265 -13.135 3.662 1.00 0.00 C ATOM 56 CD ARG A 8 18.164 -14.468 4.409 1.00 0.00 C ATOM 57 NE ARG A 8 18.012 -14.097 5.844 1.00 0.00 N ATOM 58 CZ ARG A 8 16.851 -13.710 6.300 1.00 0.00 C ATOM 59 NH1 ARG A 8 15.976 -14.595 6.691 1.00 0.00 N ATOM 60 NH2 ARG A 8 16.566 -12.438 6.363 1.00 0.00 N ATOM 61 H ARG A 8 18.774 -13.100 0.398 1.00 0.00 H ATOM 62 HA ARG A 8 17.447 -14.581 1.668 1.00 0.00 H ATOM 63 1HB ARG A 8 16.844 -11.819 2.734 1.00 0.00 H ATOM 64 2HB ARG A 8 16.132 -13.257 3.470 1.00 0.00 H ATOM 65 1HG ARG A 8 19.092 -13.174 2.967 1.00 0.00 H ATOM 66 2HG ARG A 8 18.427 -12.338 4.372 1.00 0.00 H ATOM 67 1HD ARG A 8 17.299 -15.023 4.070 1.00 0.00 H ATOM 68 2HD ARG A 8 19.063 -15.048 4.270 1.00 0.00 H ATOM 69 HE ARG A 8 18.783 -14.147 6.447 1.00 0.00 H ATOM 70 1HH1 ARG A 8 16.194 -15.570 6.644 1.00 0.00 H ATOM 71 2HH1 ARG A 8 15.086 -14.298 7.039 1.00 0.00 H ATOM 72 1HH2 ARG A 8 17.236 -11.759 6.062 1.00 0.00 H ATOM 73 2HH2 ARG A 8 15.675 -12.142 6.710 1.00 0.00 H ATOM 74 N LYS A 9 14.658 -14.108 1.694 1.00 0.00 N ATOM 75 CA LYS A 9 13.275 -14.223 1.153 1.00 0.00 C ATOM 76 C LYS A 9 12.561 -12.871 1.234 1.00 0.00 C ATOM 77 O LYS A 9 13.185 -11.830 1.305 1.00 0.00 O ATOM 78 CB LYS A 9 12.592 -15.247 2.058 1.00 0.00 C ATOM 79 CG LYS A 9 11.771 -16.216 1.204 1.00 0.00 C ATOM 80 CD LYS A 9 11.858 -17.619 1.804 1.00 0.00 C ATOM 81 CE LYS A 9 11.092 -17.659 3.128 1.00 0.00 C ATOM 82 NZ LYS A 9 11.042 -19.100 3.496 1.00 0.00 N ATOM 83 H LYS A 9 14.838 -14.346 2.627 1.00 0.00 H ATOM 84 HA LYS A 9 13.294 -14.583 0.136 1.00 0.00 H ATOM 85 1HB LYS A 9 13.343 -15.797 2.607 1.00 0.00 H ATOM 86 2HB LYS A 9 11.939 -14.738 2.750 1.00 0.00 H ATOM 87 1HG LYS A 9 10.740 -15.895 1.184 1.00 0.00 H ATOM 88 2HG LYS A 9 12.164 -16.232 0.199 1.00 0.00 H ATOM 89 1HD LYS A 9 11.429 -18.332 1.116 1.00 0.00 H ATOM 90 2HD LYS A 9 12.894 -17.869 1.983 1.00 0.00 H ATOM 91 1HE LYS A 9 11.618 -17.092 3.884 1.00 0.00 H ATOM 92 2HE LYS A 9 10.091 -17.276 2.997 1.00 0.00 H ATOM 93 1HZ LYS A 9 10.373 -19.236 4.281 1.00 0.00 H ATOM 94 2HZ LYS A 9 11.990 -19.415 3.789 1.00 0.00 H ATOM 95 3HZ LYS A 9 10.730 -19.657 2.677 1.00 0.00 H ATOM 96 N ASP A 10 11.257 -12.880 1.227 1.00 0.00 N ATOM 97 CA ASP A 10 10.496 -11.599 1.307 1.00 0.00 C ATOM 98 C ASP A 10 9.368 -11.732 2.331 1.00 0.00 C ATOM 99 O ASP A 10 8.294 -12.202 2.012 1.00 0.00 O ATOM 100 CB ASP A 10 9.927 -11.391 -0.096 1.00 0.00 C ATOM 101 CG ASP A 10 9.071 -12.600 -0.482 1.00 0.00 C ATOM 102 OD1 ASP A 10 8.317 -12.487 -1.434 1.00 0.00 O ATOM 103 OD2 ASP A 10 9.185 -13.618 0.182 1.00 0.00 O ATOM 104 H ASP A 10 10.775 -13.731 1.173 1.00 0.00 H ATOM 105 HA ASP A 10 11.152 -10.781 1.567 1.00 0.00 H ATOM 106 1HB ASP A 10 9.318 -10.499 -0.108 1.00 0.00 H ATOM 107 2HB ASP A 10 10.737 -11.286 -0.801 1.00 0.00 H ATOM 108 N PRO A 11 9.656 -11.321 3.535 1.00 0.00 N ATOM 109 CA PRO A 11 8.666 -11.406 4.626 1.00 0.00 C ATOM 110 C PRO A 11 7.774 -10.168 4.634 1.00 0.00 C ATOM 111 O PRO A 11 7.836 -9.338 3.750 1.00 0.00 O ATOM 112 CB PRO A 11 9.533 -11.440 5.881 1.00 0.00 C ATOM 113 CG PRO A 11 10.822 -10.767 5.501 1.00 0.00 C ATOM 114 CD PRO A 11 10.920 -10.742 3.992 1.00 0.00 C ATOM 115 HA PRO A 11 8.082 -12.308 4.551 1.00 0.00 H ATOM 116 1HB PRO A 11 9.049 -10.898 6.681 1.00 0.00 H ATOM 117 2HB PRO A 11 9.724 -12.458 6.180 1.00 0.00 H ATOM 118 1HG PRO A 11 10.829 -9.756 5.886 1.00 0.00 H ATOM 119 2HG PRO A 11 11.656 -11.319 5.907 1.00 0.00 H ATOM 120 1HD PRO A 11 11.020 -9.724 3.640 1.00 0.00 H ATOM 121 2HD PRO A 11 11.748 -11.342 3.654 1.00 0.00 H ATOM 122 N THR A 12 6.962 -10.026 5.641 1.00 0.00 N ATOM 123 CA THR A 12 6.084 -8.829 5.723 1.00 0.00 C ATOM 124 C THR A 12 6.137 -8.251 7.129 1.00 0.00 C ATOM 125 O THR A 12 6.638 -8.866 8.048 1.00 0.00 O ATOM 126 CB THR A 12 4.667 -9.308 5.399 1.00 0.00 C ATOM 127 OG1 THR A 12 3.869 -8.187 5.040 1.00 0.00 O ATOM 128 CG2 THR A 12 4.050 -10.003 6.617 1.00 0.00 C ATOM 129 H THR A 12 6.943 -10.699 6.354 1.00 0.00 H ATOM 130 HA THR A 12 6.396 -8.090 5.002 1.00 0.00 H ATOM 131 HB THR A 12 4.704 -9.994 4.577 1.00 0.00 H ATOM 132 HG1 THR A 12 3.012 -8.281 5.463 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.416 -10.812 6.287 1.00 0.00 H ATOM 134 2HG2 THR A 12 3.462 -9.289 7.176 1.00 0.00 H ATOM 135 3HG2 THR A 12 4.837 -10.393 7.246 1.00 0.00 H ATOM 136 N ILE A 13 5.619 -7.079 7.299 1.00 0.00 N ATOM 137 CA ILE A 13 5.636 -6.457 8.648 1.00 0.00 C ATOM 138 C ILE A 13 4.555 -5.375 8.739 1.00 0.00 C ATOM 139 O ILE A 13 3.563 -5.425 8.039 1.00 0.00 O ATOM 140 CB ILE A 13 7.048 -5.875 8.803 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.503 -5.202 7.502 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.023 -7.005 9.142 1.00 0.00 C ATOM 143 CD1 ILE A 13 6.864 -3.820 7.390 1.00 0.00 C ATOM 144 H ILE A 13 5.217 -6.606 6.539 1.00 0.00 H ATOM 145 HA ILE A 13 5.468 -7.210 9.401 1.00 0.00 H ATOM 146 HB ILE A 13 7.049 -5.152 9.601 1.00 0.00 H ATOM 147 1HG1 ILE A 13 8.579 -5.099 7.511 1.00 0.00 H ATOM 148 2HG1 ILE A 13 7.210 -5.803 6.655 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.263 -7.556 8.243 1.00 0.00 H ATOM 150 2HG2 ILE A 13 7.568 -7.670 9.861 1.00 0.00 H ATOM 151 3HG2 ILE A 13 8.927 -6.588 9.559 1.00 0.00 H ATOM 152 1HD1 ILE A 13 7.204 -3.202 8.205 1.00 0.00 H ATOM 153 2HD1 ILE A 13 5.793 -3.919 7.436 1.00 0.00 H ATOM 154 3HD1 ILE A 13 7.144 -3.367 6.452 1.00 0.00 H ATOM 155 N GLU A 14 4.722 -4.405 9.597 1.00 0.00 N ATOM 156 CA GLU A 14 3.682 -3.339 9.719 1.00 0.00 C ATOM 157 C GLU A 14 4.296 -2.058 10.281 1.00 0.00 C ATOM 158 O GLU A 14 5.444 -2.033 10.673 1.00 0.00 O ATOM 159 CB GLU A 14 2.629 -3.894 10.688 1.00 0.00 C ATOM 160 CG GLU A 14 3.289 -4.788 11.742 1.00 0.00 C ATOM 161 CD GLU A 14 2.234 -5.258 12.743 1.00 0.00 C ATOM 162 OE1 GLU A 14 2.555 -5.343 13.917 1.00 0.00 O ATOM 163 OE2 GLU A 14 1.120 -5.522 12.320 1.00 0.00 O ATOM 164 H GLU A 14 5.523 -4.376 10.164 1.00 0.00 H ATOM 165 HA GLU A 14 3.229 -3.148 8.762 1.00 0.00 H ATOM 166 1HB GLU A 14 2.131 -3.071 11.180 1.00 0.00 H ATOM 167 2HB GLU A 14 1.903 -4.471 10.135 1.00 0.00 H ATOM 168 1HG GLU A 14 3.734 -5.645 11.258 1.00 0.00 H ATOM 169 2HG GLU A 14 4.052 -4.231 12.263 1.00 0.00 H ATOM 170 N PHE A 15 3.532 -0.998 10.328 1.00 0.00 N ATOM 171 CA PHE A 15 4.066 0.292 10.872 1.00 0.00 C ATOM 172 C PHE A 15 4.951 0.014 12.087 1.00 0.00 C ATOM 173 O PHE A 15 5.855 0.764 12.398 1.00 0.00 O ATOM 174 CB PHE A 15 2.841 1.111 11.301 1.00 0.00 C ATOM 175 CG PHE A 15 1.749 1.012 10.261 1.00 0.00 C ATOM 176 CD1 PHE A 15 0.421 0.825 10.662 1.00 0.00 C ATOM 177 CD2 PHE A 15 2.064 1.100 8.900 1.00 0.00 C ATOM 178 CE1 PHE A 15 -0.593 0.726 9.703 1.00 0.00 C ATOM 179 CE2 PHE A 15 1.048 1.003 7.941 1.00 0.00 C ATOM 180 CZ PHE A 15 -0.280 0.815 8.342 1.00 0.00 C ATOM 181 H PHE A 15 2.609 -1.054 10.011 1.00 0.00 H ATOM 182 HA PHE A 15 4.619 0.822 10.114 1.00 0.00 H ATOM 183 1HB PHE A 15 2.470 0.733 12.243 1.00 0.00 H ATOM 184 2HB PHE A 15 3.126 2.146 11.421 1.00 0.00 H ATOM 185 HD1 PHE A 15 0.179 0.757 11.712 1.00 0.00 H ATOM 186 HD2 PHE A 15 3.089 1.244 8.591 1.00 0.00 H ATOM 187 HE1 PHE A 15 -1.619 0.582 10.013 1.00 0.00 H ATOM 188 HE2 PHE A 15 1.289 1.071 6.890 1.00 0.00 H ATOM 189 HZ PHE A 15 -1.062 0.738 7.602 1.00 0.00 H ATOM 190 N CYS A 16 4.688 -1.059 12.782 1.00 0.00 N ATOM 191 CA CYS A 16 5.498 -1.390 13.986 1.00 0.00 C ATOM 192 C CYS A 16 6.581 -2.427 13.660 1.00 0.00 C ATOM 193 O CYS A 16 7.584 -2.515 14.338 1.00 0.00 O ATOM 194 CB CYS A 16 4.492 -1.972 14.976 1.00 0.00 C ATOM 195 SG CYS A 16 4.492 -0.982 16.491 1.00 0.00 S ATOM 196 H CYS A 16 3.947 -1.643 12.517 1.00 0.00 H ATOM 197 HA CYS A 16 5.941 -0.498 14.399 1.00 0.00 H ATOM 198 1HB CYS A 16 3.506 -1.958 14.536 1.00 0.00 H ATOM 199 2HB CYS A 16 4.766 -2.991 15.211 1.00 0.00 H ATOM 200 HG CYS A 16 5.137 -1.361 17.093 1.00 0.00 H ATOM 201 N GLN A 17 6.383 -3.229 12.648 1.00 0.00 N ATOM 202 CA GLN A 17 7.405 -4.266 12.320 1.00 0.00 C ATOM 203 C GLN A 17 8.272 -3.856 11.120 1.00 0.00 C ATOM 204 O GLN A 17 8.862 -4.690 10.464 1.00 0.00 O ATOM 205 CB GLN A 17 6.605 -5.534 12.016 1.00 0.00 C ATOM 206 CG GLN A 17 6.572 -6.414 13.264 1.00 0.00 C ATOM 207 CD GLN A 17 7.886 -7.188 13.381 1.00 0.00 C ATOM 208 OE1 GLN A 17 8.954 -6.613 13.292 1.00 0.00 O ATOM 209 NE2 GLN A 17 7.854 -8.477 13.577 1.00 0.00 N ATOM 210 H GLN A 17 5.562 -3.164 12.118 1.00 0.00 H ATOM 211 HA GLN A 17 8.030 -4.440 13.174 1.00 0.00 H ATOM 212 1HB GLN A 17 5.595 -5.269 11.739 1.00 0.00 H ATOM 213 2HB GLN A 17 7.074 -6.076 11.209 1.00 0.00 H ATOM 214 1HG GLN A 17 6.440 -5.792 14.136 1.00 0.00 H ATOM 215 2HG GLN A 17 5.750 -7.112 13.191 1.00 0.00 H ATOM 216 1HE2 GLN A 17 6.993 -8.940 13.648 1.00 0.00 H ATOM 217 2HE2 GLN A 17 8.690 -8.982 13.655 1.00 0.00 H ATOM 218 N LEU A 18 8.384 -2.583 10.840 1.00 0.00 N ATOM 219 CA LEU A 18 9.236 -2.149 9.705 1.00 0.00 C ATOM 220 C LEU A 18 10.622 -2.766 9.832 1.00 0.00 C ATOM 221 O LEU A 18 10.886 -3.858 9.366 1.00 0.00 O ATOM 222 CB LEU A 18 9.329 -0.640 9.878 1.00 0.00 C ATOM 223 CG LEU A 18 8.270 0.104 9.072 1.00 0.00 C ATOM 224 CD1 LEU A 18 8.900 0.657 7.794 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.087 -0.803 8.703 1.00 0.00 C ATOM 226 H LEU A 18 7.930 -1.907 11.383 1.00 0.00 H ATOM 227 HA LEU A 18 8.794 -2.392 8.764 1.00 0.00 H ATOM 228 1HB LEU A 18 9.205 -0.398 10.923 1.00 0.00 H ATOM 229 2HB LEU A 18 10.300 -0.316 9.561 1.00 0.00 H ATOM 230 HG LEU A 18 7.922 0.918 9.678 1.00 0.00 H ATOM 231 1HD1 LEU A 18 8.713 1.719 7.731 1.00 0.00 H ATOM 232 2HD1 LEU A 18 8.465 0.164 6.936 1.00 0.00 H ATOM 233 3HD1 LEU A 18 9.964 0.479 7.810 1.00 0.00 H ATOM 234 1HD2 LEU A 18 7.236 -1.205 7.711 1.00 0.00 H ATOM 235 2HD2 LEU A 18 6.175 -0.225 8.723 1.00 0.00 H ATOM 236 3HD2 LEU A 18 7.014 -1.612 9.412 1.00 0.00 H ATOM 237 N GLY A 19 11.503 -2.062 10.469 1.00 0.00 N ATOM 238 CA GLY A 19 12.888 -2.572 10.656 1.00 0.00 C ATOM 239 C GLY A 19 13.865 -1.709 9.868 1.00 0.00 C ATOM 240 O GLY A 19 15.060 -1.763 10.068 1.00 0.00 O ATOM 241 H GLY A 19 11.245 -1.187 10.831 1.00 0.00 H ATOM 242 1HA GLY A 19 13.141 -2.530 11.699 1.00 0.00 H ATOM 243 2HA GLY A 19 12.950 -3.591 10.307 1.00 0.00 H ATOM 244 N LEU A 20 13.363 -0.907 8.980 1.00 0.00 N ATOM 245 CA LEU A 20 14.245 -0.027 8.173 1.00 0.00 C ATOM 246 C LEU A 20 15.247 0.697 9.061 1.00 0.00 C ATOM 247 O LEU A 20 15.220 0.605 10.272 1.00 0.00 O ATOM 248 CB LEU A 20 13.282 0.987 7.569 1.00 0.00 C ATOM 249 CG LEU A 20 13.593 1.304 6.102 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.566 2.481 6.020 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.193 0.101 5.371 1.00 0.00 C ATOM 252 H LEU A 20 12.397 -0.876 8.842 1.00 0.00 H ATOM 253 HA LEU A 20 14.744 -0.587 7.409 1.00 0.00 H ATOM 254 1HB LEU A 20 12.285 0.599 7.634 1.00 0.00 H ATOM 255 2HB LEU A 20 13.341 1.901 8.141 1.00 0.00 H ATOM 256 HG LEU A 20 12.671 1.577 5.627 1.00 0.00 H ATOM 257 1HD1 LEU A 20 14.133 3.262 5.415 1.00 0.00 H ATOM 258 2HD1 LEU A 20 15.492 2.151 5.572 1.00 0.00 H ATOM 259 3HD1 LEU A 20 14.759 2.859 7.013 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.070 0.234 4.306 1.00 0.00 H ATOM 261 2HD2 LEU A 20 13.687 -0.800 5.682 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.245 0.026 5.604 1.00 0.00 H ATOM 263 N ASP A 21 16.116 1.437 8.449 1.00 0.00 N ATOM 264 CA ASP A 21 17.128 2.211 9.224 1.00 0.00 C ATOM 265 C ASP A 21 17.872 3.168 8.295 1.00 0.00 C ATOM 266 O ASP A 21 17.817 3.040 7.088 1.00 0.00 O ATOM 267 CB ASP A 21 18.079 1.167 9.806 1.00 0.00 C ATOM 268 CG ASP A 21 18.658 1.684 11.124 1.00 0.00 C ATOM 269 OD1 ASP A 21 17.914 1.750 12.090 1.00 0.00 O ATOM 270 OD2 ASP A 21 19.834 2.005 11.147 1.00 0.00 O ATOM 271 H ASP A 21 16.092 1.491 7.469 1.00 0.00 H ATOM 272 HA ASP A 21 16.651 2.758 10.022 1.00 0.00 H ATOM 273 1HB ASP A 21 17.536 0.251 9.987 1.00 0.00 H ATOM 274 2HB ASP A 21 18.883 0.982 9.110 1.00 0.00 H ATOM 275 N THR A 22 18.561 4.133 8.840 1.00 0.00 N ATOM 276 CA THR A 22 19.293 5.094 7.968 1.00 0.00 C ATOM 277 C THR A 22 20.323 4.351 7.133 1.00 0.00 C ATOM 278 O THR A 22 20.696 4.768 6.054 1.00 0.00 O ATOM 279 CB THR A 22 19.952 6.090 8.928 1.00 0.00 C ATOM 280 OG1 THR A 22 19.000 7.074 9.310 1.00 0.00 O ATOM 281 CG2 THR A 22 21.139 6.769 8.242 1.00 0.00 C ATOM 282 H THR A 22 18.592 4.227 9.815 1.00 0.00 H ATOM 283 HA THR A 22 18.607 5.592 7.328 1.00 0.00 H ATOM 284 HB THR A 22 20.300 5.567 9.805 1.00 0.00 H ATOM 285 HG1 THR A 22 18.735 6.895 10.215 1.00 0.00 H ATOM 286 1HG2 THR A 22 21.310 7.736 8.691 1.00 0.00 H ATOM 287 2HG2 THR A 22 20.926 6.892 7.191 1.00 0.00 H ATOM 288 3HG2 THR A 22 22.021 6.156 8.360 1.00 0.00 H ATOM 289 N PHE A 23 20.765 3.247 7.624 1.00 0.00 N ATOM 290 CA PHE A 23 21.755 2.438 6.877 1.00 0.00 C ATOM 291 C PHE A 23 21.040 1.325 6.123 1.00 0.00 C ATOM 292 O PHE A 23 21.626 0.612 5.333 1.00 0.00 O ATOM 293 CB PHE A 23 22.653 1.842 7.952 1.00 0.00 C ATOM 294 CG PHE A 23 24.079 1.831 7.466 1.00 0.00 C ATOM 295 CD1 PHE A 23 24.719 3.037 7.174 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.759 0.618 7.307 1.00 0.00 C ATOM 297 CE1 PHE A 23 26.045 3.034 6.722 1.00 0.00 C ATOM 298 CE2 PHE A 23 26.084 0.613 6.856 1.00 0.00 C ATOM 299 CZ PHE A 23 26.727 1.822 6.563 1.00 0.00 C ATOM 300 H PHE A 23 20.432 2.942 8.486 1.00 0.00 H ATOM 301 HA PHE A 23 22.321 3.051 6.207 1.00 0.00 H ATOM 302 1HB PHE A 23 22.583 2.439 8.851 1.00 0.00 H ATOM 303 2HB PHE A 23 22.332 0.835 8.161 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.187 3.969 7.298 1.00 0.00 H ATOM 305 HD2 PHE A 23 24.261 -0.313 7.534 1.00 0.00 H ATOM 306 HE1 PHE A 23 26.539 3.967 6.497 1.00 0.00 H ATOM 307 HE2 PHE A 23 26.610 -0.322 6.734 1.00 0.00 H ATOM 308 HZ PHE A 23 27.749 1.819 6.214 1.00 0.00 H ATOM 309 N GLU A 24 19.782 1.155 6.390 1.00 0.00 N ATOM 310 CA GLU A 24 19.016 0.089 5.743 1.00 0.00 C ATOM 311 C GLU A 24 18.393 0.539 4.433 1.00 0.00 C ATOM 312 O GLU A 24 18.796 1.504 3.816 1.00 0.00 O ATOM 313 CB GLU A 24 17.930 -0.261 6.760 1.00 0.00 C ATOM 314 CG GLU A 24 18.225 -1.650 7.296 1.00 0.00 C ATOM 315 CD GLU A 24 18.180 -1.650 8.823 1.00 0.00 C ATOM 316 OE1 GLU A 24 19.113 -1.145 9.423 1.00 0.00 O ATOM 317 OE2 GLU A 24 17.217 -2.162 9.366 1.00 0.00 O ATOM 318 H GLU A 24 19.342 1.715 7.038 1.00 0.00 H ATOM 319 HA GLU A 24 19.643 -0.772 5.580 1.00 0.00 H ATOM 320 1HB GLU A 24 17.941 0.456 7.570 1.00 0.00 H ATOM 321 2HB GLU A 24 16.960 -0.255 6.284 1.00 0.00 H ATOM 322 1HG GLU A 24 17.497 -2.344 6.911 1.00 0.00 H ATOM 323 2HG GLU A 24 19.209 -1.935 6.971 1.00 0.00 H ATOM 324 N THR A 25 17.419 -0.218 4.040 1.00 0.00 N ATOM 325 CA THR A 25 16.645 -0.026 2.769 1.00 0.00 C ATOM 326 C THR A 25 16.378 -1.422 2.208 1.00 0.00 C ATOM 327 O THR A 25 17.284 -2.090 1.752 1.00 0.00 O ATOM 328 CB THR A 25 17.539 0.768 1.810 1.00 0.00 C ATOM 329 OG1 THR A 25 17.402 2.156 2.083 1.00 0.00 O ATOM 330 CG2 THR A 25 17.130 0.495 0.358 1.00 0.00 C ATOM 331 H THR A 25 17.196 -0.970 4.612 1.00 0.00 H ATOM 332 HA THR A 25 15.719 0.498 2.957 1.00 0.00 H ATOM 333 HB THR A 25 18.563 0.470 1.958 1.00 0.00 H ATOM 334 HG1 THR A 25 18.162 2.433 2.600 1.00 0.00 H ATOM 335 1HG2 THR A 25 17.119 1.423 -0.193 1.00 0.00 H ATOM 336 2HG2 THR A 25 16.143 0.051 0.338 1.00 0.00 H ATOM 337 3HG2 THR A 25 17.838 -0.185 -0.095 1.00 0.00 H ATOM 338 N LYS A 26 15.168 -1.897 2.266 1.00 0.00 N ATOM 339 CA LYS A 26 14.925 -3.275 1.762 1.00 0.00 C ATOM 340 C LYS A 26 13.539 -3.430 1.149 1.00 0.00 C ATOM 341 O LYS A 26 12.910 -2.481 0.724 1.00 0.00 O ATOM 342 CB LYS A 26 15.055 -4.157 3.002 1.00 0.00 C ATOM 343 CG LYS A 26 14.076 -3.672 4.070 1.00 0.00 C ATOM 344 CD LYS A 26 14.522 -4.180 5.441 1.00 0.00 C ATOM 345 CE LYS A 26 14.461 -3.035 6.458 1.00 0.00 C ATOM 346 NZ LYS A 26 13.007 -2.761 6.638 1.00 0.00 N ATOM 347 H LYS A 26 14.441 -1.369 2.660 1.00 0.00 H ATOM 348 HA LYS A 26 15.677 -3.550 1.051 1.00 0.00 H ATOM 349 1HB LYS A 26 14.837 -5.183 2.749 1.00 0.00 H ATOM 350 2HB LYS A 26 16.056 -4.092 3.381 1.00 0.00 H ATOM 351 1HG LYS A 26 14.053 -2.594 4.073 1.00 0.00 H ATOM 352 2HG LYS A 26 13.092 -4.052 3.850 1.00 0.00 H ATOM 353 1HD LYS A 26 13.868 -4.981 5.756 1.00 0.00 H ATOM 354 2HD LYS A 26 15.533 -4.548 5.375 1.00 0.00 H ATOM 355 1HE LYS A 26 14.907 -3.343 7.394 1.00 0.00 H ATOM 356 2HE LYS A 26 14.959 -2.157 6.073 1.00 0.00 H ATOM 357 1HZ LYS A 26 12.599 -3.461 7.289 1.00 0.00 H ATOM 358 2HZ LYS A 26 12.526 -2.824 5.717 1.00 0.00 H ATOM 359 3HZ LYS A 26 12.878 -1.808 7.033 1.00 0.00 H ATOM 360 N TYR A 27 13.075 -4.644 1.109 1.00 0.00 N ATOM 361 CA TYR A 27 11.735 -4.932 0.534 1.00 0.00 C ATOM 362 C TYR A 27 10.855 -5.557 1.610 1.00 0.00 C ATOM 363 O TYR A 27 11.271 -6.454 2.316 1.00 0.00 O ATOM 364 CB TYR A 27 11.983 -5.939 -0.591 1.00 0.00 C ATOM 365 CG TYR A 27 12.991 -5.387 -1.570 1.00 0.00 C ATOM 366 CD1 TYR A 27 14.325 -5.212 -1.181 1.00 0.00 C ATOM 367 CD2 TYR A 27 12.594 -5.056 -2.872 1.00 0.00 C ATOM 368 CE1 TYR A 27 15.258 -4.706 -2.092 1.00 0.00 C ATOM 369 CE2 TYR A 27 13.529 -4.549 -3.782 1.00 0.00 C ATOM 370 CZ TYR A 27 14.862 -4.375 -3.392 1.00 0.00 C ATOM 371 OH TYR A 27 15.786 -3.875 -4.287 1.00 0.00 O ATOM 372 H TYR A 27 13.619 -5.375 1.468 1.00 0.00 H ATOM 373 HA TYR A 27 11.284 -4.035 0.141 1.00 0.00 H ATOM 374 1HB TYR A 27 12.361 -6.860 -0.170 1.00 0.00 H ATOM 375 2HB TYR A 27 11.054 -6.138 -1.107 1.00 0.00 H ATOM 376 HD1 TYR A 27 14.635 -5.466 -0.178 1.00 0.00 H ATOM 377 HD2 TYR A 27 11.566 -5.190 -3.171 1.00 0.00 H ATOM 378 HE1 TYR A 27 16.285 -4.571 -1.791 1.00 0.00 H ATOM 379 HE2 TYR A 27 13.222 -4.294 -4.785 1.00 0.00 H ATOM 380 HH TYR A 27 15.538 -4.170 -5.166 1.00 0.00 H ATOM 381 N ILE A 28 9.653 -5.093 1.758 1.00 0.00 N ATOM 382 CA ILE A 28 8.777 -5.671 2.804 1.00 0.00 C ATOM 383 C ILE A 28 7.315 -5.597 2.366 1.00 0.00 C ATOM 384 O ILE A 28 6.909 -4.695 1.661 1.00 0.00 O ATOM 385 CB ILE A 28 9.036 -4.801 4.031 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.970 -3.327 3.627 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.431 -5.111 4.582 1.00 0.00 C ATOM 388 CD1 ILE A 28 8.575 -2.480 4.836 1.00 0.00 C ATOM 389 H ILE A 28 9.329 -4.361 1.191 1.00 0.00 H ATOM 390 HA ILE A 28 9.058 -6.691 3.009 1.00 0.00 H ATOM 391 HB ILE A 28 8.291 -5.007 4.788 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.940 -3.010 3.267 1.00 0.00 H ATOM 393 2HG1 ILE A 28 8.237 -3.198 2.845 1.00 0.00 H ATOM 394 1HG2 ILE A 28 10.514 -4.730 5.589 1.00 0.00 H ATOM 395 2HG2 ILE A 28 11.180 -4.639 3.956 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.589 -6.180 4.586 1.00 0.00 H ATOM 397 1HD1 ILE A 28 8.922 -2.958 5.740 1.00 0.00 H ATOM 398 2HD1 ILE A 28 7.500 -2.382 4.870 1.00 0.00 H ATOM 399 3HD1 ILE A 28 9.023 -1.501 4.752 1.00 0.00 H ATOM 400 N THR A 29 6.523 -6.548 2.771 1.00 0.00 N ATOM 401 CA THR A 29 5.090 -6.544 2.370 1.00 0.00 C ATOM 402 C THR A 29 4.246 -5.866 3.447 1.00 0.00 C ATOM 403 O THR A 29 4.500 -5.997 4.627 1.00 0.00 O ATOM 404 CB THR A 29 4.716 -8.020 2.250 1.00 0.00 C ATOM 405 OG1 THR A 29 5.573 -8.649 1.307 1.00 0.00 O ATOM 406 CG2 THR A 29 3.264 -8.139 1.787 1.00 0.00 C ATOM 407 H THR A 29 6.872 -7.272 3.332 1.00 0.00 H ATOM 408 HA THR A 29 4.961 -6.053 1.420 1.00 0.00 H ATOM 409 HB THR A 29 4.825 -8.498 3.211 1.00 0.00 H ATOM 410 HG1 THR A 29 5.270 -8.413 0.427 1.00 0.00 H ATOM 411 1HG2 THR A 29 3.240 -8.478 0.762 1.00 0.00 H ATOM 412 2HG2 THR A 29 2.784 -7.174 1.859 1.00 0.00 H ATOM 413 3HG2 THR A 29 2.743 -8.848 2.413 1.00 0.00 H ATOM 414 N MET A 30 3.243 -5.138 3.049 1.00 0.00 N ATOM 415 CA MET A 30 2.385 -4.456 4.050 1.00 0.00 C ATOM 416 C MET A 30 0.914 -4.606 3.666 1.00 0.00 C ATOM 417 O MET A 30 0.537 -4.410 2.527 1.00 0.00 O ATOM 418 CB MET A 30 2.803 -2.987 3.983 1.00 0.00 C ATOM 419 CG MET A 30 4.163 -2.812 4.654 1.00 0.00 C ATOM 420 SD MET A 30 3.927 -2.627 6.434 1.00 0.00 S ATOM 421 CE MET A 30 3.218 -0.965 6.397 1.00 0.00 C ATOM 422 H MET A 30 3.056 -5.040 2.092 1.00 0.00 H ATOM 423 HA MET A 30 2.564 -4.849 5.038 1.00 0.00 H ATOM 424 1HB MET A 30 2.868 -2.679 2.950 1.00 0.00 H ATOM 425 2HB MET A 30 2.071 -2.380 4.495 1.00 0.00 H ATOM 426 1HG MET A 30 4.777 -3.679 4.460 1.00 0.00 H ATOM 427 2HG MET A 30 4.650 -1.932 4.261 1.00 0.00 H ATOM 428 1HE MET A 30 3.485 -0.482 5.468 1.00 0.00 H ATOM 429 2HE MET A 30 3.603 -0.390 7.225 1.00 0.00 H ATOM 430 3HE MET A 30 2.142 -1.031 6.477 1.00 0.00 H ATOM 431 N PHE A 31 0.075 -4.932 4.607 1.00 0.00 N ATOM 432 CA PHE A 31 -1.373 -5.070 4.288 1.00 0.00 C ATOM 433 C PHE A 31 -2.099 -3.784 4.695 1.00 0.00 C ATOM 434 O PHE A 31 -1.541 -2.940 5.368 1.00 0.00 O ATOM 435 CB PHE A 31 -1.866 -6.249 5.133 1.00 0.00 C ATOM 436 CG PHE A 31 -1.182 -7.520 4.694 1.00 0.00 C ATOM 437 CD1 PHE A 31 0.004 -7.929 5.315 1.00 0.00 C ATOM 438 CD2 PHE A 31 -1.739 -8.297 3.670 1.00 0.00 C ATOM 439 CE1 PHE A 31 0.634 -9.112 4.912 1.00 0.00 C ATOM 440 CE2 PHE A 31 -1.108 -9.480 3.266 1.00 0.00 C ATOM 441 CZ PHE A 31 0.078 -9.888 3.888 1.00 0.00 C ATOM 442 H PHE A 31 0.395 -5.076 5.524 1.00 0.00 H ATOM 443 HA PHE A 31 -1.509 -5.277 3.234 1.00 0.00 H ATOM 444 1HB PHE A 31 -1.643 -6.064 6.172 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.934 -6.356 5.009 1.00 0.00 H ATOM 446 HD1 PHE A 31 0.432 -7.331 6.105 1.00 0.00 H ATOM 447 HD2 PHE A 31 -2.653 -7.983 3.191 1.00 0.00 H ATOM 448 HE1 PHE A 31 1.547 -9.428 5.392 1.00 0.00 H ATOM 449 HE2 PHE A 31 -1.537 -10.078 2.476 1.00 0.00 H ATOM 450 HZ PHE A 31 0.564 -10.800 3.578 1.00 0.00 H ATOM 451 N GLY A 32 -3.333 -3.620 4.304 1.00 0.00 N ATOM 452 CA GLY A 32 -4.064 -2.380 4.693 1.00 0.00 C ATOM 453 C GLY A 32 -5.196 -2.097 3.704 1.00 0.00 C ATOM 454 O GLY A 32 -5.236 -2.634 2.615 1.00 0.00 O ATOM 455 H GLY A 32 -3.777 -4.308 3.764 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.476 -2.505 5.684 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.377 -1.547 4.694 1.00 0.00 H ATOM 458 N MET A 33 -6.117 -1.251 4.081 1.00 0.00 N ATOM 459 CA MET A 33 -7.254 -0.919 3.177 1.00 0.00 C ATOM 460 C MET A 33 -7.024 0.448 2.531 1.00 0.00 C ATOM 461 O MET A 33 -6.898 1.453 3.203 1.00 0.00 O ATOM 462 CB MET A 33 -8.479 -0.889 4.092 1.00 0.00 C ATOM 463 CG MET A 33 -9.672 -0.262 3.365 1.00 0.00 C ATOM 464 SD MET A 33 -10.818 0.430 4.584 1.00 0.00 S ATOM 465 CE MET A 33 -10.641 2.166 4.107 1.00 0.00 C ATOM 466 H MET A 33 -6.059 -0.832 4.966 1.00 0.00 H ATOM 467 HA MET A 33 -7.373 -1.680 2.421 1.00 0.00 H ATOM 468 1HB MET A 33 -8.728 -1.897 4.381 1.00 0.00 H ATOM 469 2HB MET A 33 -8.251 -0.308 4.971 1.00 0.00 H ATOM 470 1HG MET A 33 -9.328 0.523 2.708 1.00 0.00 H ATOM 471 2HG MET A 33 -10.179 -1.019 2.790 1.00 0.00 H ATOM 472 1HE MET A 33 -11.309 2.774 4.704 1.00 0.00 H ATOM 473 2HE MET A 33 -10.889 2.282 3.065 1.00 0.00 H ATOM 474 3HE MET A 33 -9.619 2.481 4.269 1.00 0.00 H ATOM 475 N LEU A 34 -6.965 0.492 1.231 1.00 0.00 N ATOM 476 CA LEU A 34 -6.741 1.789 0.538 1.00 0.00 C ATOM 477 C LEU A 34 -7.619 2.877 1.152 1.00 0.00 C ATOM 478 O LEU A 34 -8.804 2.696 1.352 1.00 0.00 O ATOM 479 CB LEU A 34 -7.133 1.541 -0.917 1.00 0.00 C ATOM 480 CG LEU A 34 -6.127 2.241 -1.828 1.00 0.00 C ATOM 481 CD1 LEU A 34 -5.901 1.407 -3.090 1.00 0.00 C ATOM 482 CD2 LEU A 34 -6.664 3.618 -2.223 1.00 0.00 C ATOM 483 H LEU A 34 -7.068 -0.331 0.711 1.00 0.00 H ATOM 484 HA LEU A 34 -5.702 2.071 0.594 1.00 0.00 H ATOM 485 1HB LEU A 34 -7.125 0.478 -1.116 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.121 1.936 -1.098 1.00 0.00 H ATOM 487 HG LEU A 34 -5.192 2.358 -1.300 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -5.976 0.357 -2.849 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -4.919 1.615 -3.488 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -6.648 1.660 -3.828 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -7.552 3.836 -1.649 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -6.906 3.622 -3.275 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -5.913 4.369 -2.023 1.00 0.00 H ATOM 494 N VAL A 35 -7.044 4.007 1.450 1.00 0.00 N ATOM 495 CA VAL A 35 -7.840 5.114 2.049 1.00 0.00 C ATOM 496 C VAL A 35 -8.042 6.226 1.022 1.00 0.00 C ATOM 497 O VAL A 35 -9.033 6.928 1.037 1.00 0.00 O ATOM 498 CB VAL A 35 -7.001 5.623 3.222 1.00 0.00 C ATOM 499 CG1 VAL A 35 -7.864 6.509 4.122 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.477 4.432 4.028 1.00 0.00 C ATOM 501 H VAL A 35 -6.086 4.129 1.275 1.00 0.00 H ATOM 502 HA VAL A 35 -8.790 4.748 2.405 1.00 0.00 H ATOM 503 HB VAL A 35 -6.169 6.198 2.842 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -8.852 6.084 4.208 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -7.935 7.497 3.692 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -7.414 6.575 5.101 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -7.286 3.743 4.220 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -6.071 4.784 4.965 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -5.702 3.931 3.466 1.00 0.00 H ATOM 510 N SER A 36 -7.106 6.394 0.131 1.00 0.00 N ATOM 511 CA SER A 36 -7.245 7.466 -0.896 1.00 0.00 C ATOM 512 C SER A 36 -6.266 7.235 -2.048 1.00 0.00 C ATOM 513 O SER A 36 -5.242 6.598 -1.891 1.00 0.00 O ATOM 514 CB SER A 36 -6.901 8.760 -0.160 1.00 0.00 C ATOM 515 OG SER A 36 -7.612 8.804 1.070 1.00 0.00 O ATOM 516 H SER A 36 -6.310 5.817 0.138 1.00 0.00 H ATOM 517 HA SER A 36 -8.258 7.510 -1.262 1.00 0.00 H ATOM 518 1HB SER A 36 -5.844 8.793 0.041 1.00 0.00 H ATOM 519 2HB SER A 36 -7.173 9.607 -0.777 1.00 0.00 H ATOM 520 HG SER A 36 -8.060 9.651 1.124 1.00 0.00 H ATOM 521 N CYS A 37 -6.571 7.754 -3.205 1.00 0.00 N ATOM 522 CA CYS A 37 -5.659 7.575 -4.371 1.00 0.00 C ATOM 523 C CYS A 37 -5.439 8.921 -5.063 1.00 0.00 C ATOM 524 O CYS A 37 -6.362 9.690 -5.248 1.00 0.00 O ATOM 525 CB CYS A 37 -6.386 6.596 -5.299 1.00 0.00 C ATOM 526 SG CYS A 37 -5.619 6.622 -6.938 1.00 0.00 S ATOM 527 H CYS A 37 -7.398 8.268 -3.307 1.00 0.00 H ATOM 528 HA CYS A 37 -4.718 7.155 -4.052 1.00 0.00 H ATOM 529 1HB CYS A 37 -6.323 5.601 -4.889 1.00 0.00 H ATOM 530 2HB CYS A 37 -7.422 6.886 -5.384 1.00 0.00 H ATOM 531 HG CYS A 37 -5.598 7.532 -7.244 1.00 0.00 H ATOM 532 N SER A 38 -4.228 9.221 -5.437 1.00 0.00 N ATOM 533 CA SER A 38 -3.966 10.530 -6.104 1.00 0.00 C ATOM 534 C SER A 38 -3.180 10.338 -7.405 1.00 0.00 C ATOM 535 O SER A 38 -2.001 10.046 -7.394 1.00 0.00 O ATOM 536 CB SER A 38 -3.142 11.326 -5.096 1.00 0.00 C ATOM 537 OG SER A 38 -3.770 12.579 -4.860 1.00 0.00 O ATOM 538 H SER A 38 -3.491 8.595 -5.272 1.00 0.00 H ATOM 539 HA SER A 38 -4.895 11.042 -6.299 1.00 0.00 H ATOM 540 1HB SER A 38 -3.079 10.781 -4.170 1.00 0.00 H ATOM 541 2HB SER A 38 -2.146 11.479 -5.490 1.00 0.00 H ATOM 542 HG SER A 38 -3.473 12.903 -4.007 1.00 0.00 H ATOM 543 N PHE A 39 -3.826 10.511 -8.526 1.00 0.00 N ATOM 544 CA PHE A 39 -3.124 10.353 -9.829 1.00 0.00 C ATOM 545 C PHE A 39 -2.353 11.632 -10.170 1.00 0.00 C ATOM 546 O PHE A 39 -1.392 11.611 -10.912 1.00 0.00 O ATOM 547 CB PHE A 39 -4.241 10.127 -10.845 1.00 0.00 C ATOM 548 CG PHE A 39 -3.930 8.908 -11.673 1.00 0.00 C ATOM 549 CD1 PHE A 39 -2.691 8.795 -12.311 1.00 0.00 C ATOM 550 CD2 PHE A 39 -4.881 7.893 -11.802 1.00 0.00 C ATOM 551 CE1 PHE A 39 -2.402 7.662 -13.083 1.00 0.00 C ATOM 552 CE2 PHE A 39 -4.595 6.760 -12.572 1.00 0.00 C ATOM 553 CZ PHE A 39 -3.355 6.645 -13.213 1.00 0.00 C ATOM 554 H PHE A 39 -4.776 10.751 -8.511 1.00 0.00 H ATOM 555 HA PHE A 39 -2.463 9.501 -9.806 1.00 0.00 H ATOM 556 1HB PHE A 39 -5.176 9.980 -10.324 1.00 0.00 H ATOM 557 2HB PHE A 39 -4.320 10.989 -11.491 1.00 0.00 H ATOM 558 HD1 PHE A 39 -1.957 9.581 -12.210 1.00 0.00 H ATOM 559 HD2 PHE A 39 -5.837 7.985 -11.305 1.00 0.00 H ATOM 560 HE1 PHE A 39 -1.446 7.574 -13.577 1.00 0.00 H ATOM 561 HE2 PHE A 39 -5.330 5.976 -12.673 1.00 0.00 H ATOM 562 HZ PHE A 39 -3.136 5.771 -13.809 1.00 0.00 H ATOM 563 N ASP A 40 -2.782 12.745 -9.638 1.00 0.00 N ATOM 564 CA ASP A 40 -2.095 14.037 -9.932 1.00 0.00 C ATOM 565 C ASP A 40 -0.574 13.857 -9.981 1.00 0.00 C ATOM 566 O ASP A 40 0.113 14.541 -10.712 1.00 0.00 O ATOM 567 CB ASP A 40 -2.483 14.964 -8.779 1.00 0.00 C ATOM 568 CG ASP A 40 -2.050 16.394 -9.108 1.00 0.00 C ATOM 569 OD1 ASP A 40 -1.528 17.054 -8.223 1.00 0.00 O ATOM 570 OD2 ASP A 40 -2.244 16.805 -10.240 1.00 0.00 O ATOM 571 H ASP A 40 -3.565 12.733 -9.051 1.00 0.00 H ATOM 572 HA ASP A 40 -2.453 14.447 -10.863 1.00 0.00 H ATOM 573 1HB ASP A 40 -3.555 14.934 -8.638 1.00 0.00 H ATOM 574 2HB ASP A 40 -1.992 14.640 -7.874 1.00 0.00 H ATOM 575 N LYS A 41 -0.037 12.954 -9.205 1.00 0.00 N ATOM 576 CA LYS A 41 1.443 12.761 -9.220 1.00 0.00 C ATOM 577 C LYS A 41 1.904 12.231 -10.583 1.00 0.00 C ATOM 578 O LYS A 41 1.443 11.201 -11.037 1.00 0.00 O ATOM 579 CB LYS A 41 1.727 11.738 -8.118 1.00 0.00 C ATOM 580 CG LYS A 41 1.848 12.454 -6.770 1.00 0.00 C ATOM 581 CD LYS A 41 2.943 13.523 -6.848 1.00 0.00 C ATOM 582 CE LYS A 41 4.062 13.188 -5.863 1.00 0.00 C ATOM 583 NZ LYS A 41 5.282 13.063 -6.711 1.00 0.00 N ATOM 584 H LYS A 41 -0.599 12.413 -8.613 1.00 0.00 H ATOM 585 HA LYS A 41 1.936 13.690 -8.993 1.00 0.00 H ATOM 586 1HB LYS A 41 0.919 11.022 -8.076 1.00 0.00 H ATOM 587 2HB LYS A 41 2.653 11.224 -8.334 1.00 0.00 H ATOM 588 1HG LYS A 41 0.905 12.922 -6.526 1.00 0.00 H ATOM 589 2HG LYS A 41 2.102 11.738 -6.004 1.00 0.00 H ATOM 590 1HD LYS A 41 3.347 13.552 -7.848 1.00 0.00 H ATOM 591 2HD LYS A 41 2.524 14.486 -6.600 1.00 0.00 H ATOM 592 1HE LYS A 41 4.180 13.986 -5.142 1.00 0.00 H ATOM 593 2HE LYS A 41 3.861 12.253 -5.364 1.00 0.00 H ATOM 594 1HZ LYS A 41 5.355 13.889 -7.339 1.00 0.00 H ATOM 595 2HZ LYS A 41 5.218 12.197 -7.283 1.00 0.00 H ATOM 596 3HZ LYS A 41 6.122 13.017 -6.104 1.00 0.00 H ATOM 597 N PRO A 42 2.803 12.961 -11.191 1.00 0.00 N ATOM 598 CA PRO A 42 3.340 12.572 -12.517 1.00 0.00 C ATOM 599 C PRO A 42 4.283 11.369 -12.402 1.00 0.00 C ATOM 600 O PRO A 42 4.597 10.726 -13.384 1.00 0.00 O ATOM 601 CB PRO A 42 4.099 13.807 -12.977 1.00 0.00 C ATOM 602 CG PRO A 42 4.463 14.518 -11.720 1.00 0.00 C ATOM 603 CD PRO A 42 3.397 14.209 -10.706 1.00 0.00 C ATOM 604 HA PRO A 42 2.544 12.369 -13.199 1.00 0.00 H ATOM 605 1HB PRO A 42 4.988 13.521 -13.522 1.00 0.00 H ATOM 606 2HB PRO A 42 3.468 14.434 -13.585 1.00 0.00 H ATOM 607 1HG PRO A 42 5.417 14.163 -11.371 1.00 0.00 H ATOM 608 2HG PRO A 42 4.498 15.577 -11.898 1.00 0.00 H ATOM 609 1HD PRO A 42 3.836 14.069 -9.727 1.00 0.00 H ATOM 610 2HD PRO A 42 2.654 14.990 -10.684 1.00 0.00 H ATOM 611 N ALA A 43 4.744 11.062 -11.218 1.00 0.00 N ATOM 612 CA ALA A 43 5.670 9.900 -11.066 1.00 0.00 C ATOM 613 C ALA A 43 4.896 8.644 -10.682 1.00 0.00 C ATOM 614 O ALA A 43 5.423 7.551 -10.697 1.00 0.00 O ATOM 615 CB ALA A 43 6.639 10.290 -9.948 1.00 0.00 C ATOM 616 H ALA A 43 4.485 11.591 -10.435 1.00 0.00 H ATOM 617 HA ALA A 43 6.208 9.736 -11.978 1.00 0.00 H ATOM 618 1HB ALA A 43 7.475 9.602 -9.940 1.00 0.00 H ATOM 619 2HB ALA A 43 6.129 10.243 -8.996 1.00 0.00 H ATOM 620 3HB ALA A 43 6.999 11.293 -10.114 1.00 0.00 H ATOM 621 N PHE A 44 3.652 8.795 -10.340 1.00 0.00 N ATOM 622 CA PHE A 44 2.827 7.611 -9.947 1.00 0.00 C ATOM 623 C PHE A 44 1.493 8.063 -9.349 1.00 0.00 C ATOM 624 O PHE A 44 1.089 9.201 -9.488 1.00 0.00 O ATOM 625 CB PHE A 44 3.655 6.879 -8.886 1.00 0.00 C ATOM 626 CG PHE A 44 4.223 7.887 -7.901 1.00 0.00 C ATOM 627 CD1 PHE A 44 5.610 8.041 -7.764 1.00 0.00 C ATOM 628 CD2 PHE A 44 3.360 8.670 -7.122 1.00 0.00 C ATOM 629 CE1 PHE A 44 6.131 8.969 -6.860 1.00 0.00 C ATOM 630 CE2 PHE A 44 3.883 9.601 -6.215 1.00 0.00 C ATOM 631 CZ PHE A 44 5.269 9.752 -6.085 1.00 0.00 C ATOM 632 H PHE A 44 3.259 9.690 -10.342 1.00 0.00 H ATOM 633 HA PHE A 44 2.662 6.967 -10.796 1.00 0.00 H ATOM 634 1HB PHE A 44 3.020 6.180 -8.361 1.00 0.00 H ATOM 635 2HB PHE A 44 4.459 6.341 -9.365 1.00 0.00 H ATOM 636 HD1 PHE A 44 6.278 7.450 -8.356 1.00 0.00 H ATOM 637 HD2 PHE A 44 2.291 8.554 -7.219 1.00 0.00 H ATOM 638 HE1 PHE A 44 7.202 9.078 -6.760 1.00 0.00 H ATOM 639 HE2 PHE A 44 3.217 10.205 -5.615 1.00 0.00 H ATOM 640 HZ PHE A 44 5.673 10.469 -5.386 1.00 0.00 H ATOM 641 N ILE A 45 0.811 7.178 -8.672 1.00 0.00 N ATOM 642 CA ILE A 45 -0.490 7.549 -8.049 1.00 0.00 C ATOM 643 C ILE A 45 -0.417 7.337 -6.535 1.00 0.00 C ATOM 644 O ILE A 45 -0.625 6.246 -6.043 1.00 0.00 O ATOM 645 CB ILE A 45 -1.520 6.607 -8.667 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.564 6.819 -10.181 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.897 6.898 -8.075 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.717 5.747 -10.868 1.00 0.00 C ATOM 649 H ILE A 45 1.162 6.269 -8.566 1.00 0.00 H ATOM 650 HA ILE A 45 -0.739 8.574 -8.276 1.00 0.00 H ATOM 651 HB ILE A 45 -1.245 5.583 -8.454 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.586 6.748 -10.523 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.170 7.795 -10.419 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -3.160 7.927 -8.265 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -2.876 6.722 -7.009 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -3.630 6.249 -8.533 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -1.117 4.770 -10.636 1.00 0.00 H ATOM 658 2HD1 ILE A 45 0.301 5.812 -10.513 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -0.738 5.902 -11.936 1.00 0.00 H ATOM 660 N SER A 46 -0.117 8.371 -5.797 1.00 0.00 N ATOM 661 CA SER A 46 -0.026 8.234 -4.313 1.00 0.00 C ATOM 662 C SER A 46 -1.147 7.330 -3.791 1.00 0.00 C ATOM 663 O SER A 46 -2.314 7.568 -4.035 1.00 0.00 O ATOM 664 CB SER A 46 -0.189 9.655 -3.778 1.00 0.00 C ATOM 665 OG SER A 46 1.076 10.301 -3.766 1.00 0.00 O ATOM 666 H SER A 46 0.049 9.239 -6.220 1.00 0.00 H ATOM 667 HA SER A 46 0.939 7.842 -4.030 1.00 0.00 H ATOM 668 1HB SER A 46 -0.863 10.207 -4.413 1.00 0.00 H ATOM 669 2HB SER A 46 -0.595 9.617 -2.774 1.00 0.00 H ATOM 670 HG SER A 46 1.080 10.956 -4.467 1.00 0.00 H ATOM 671 N PHE A 47 -0.804 6.293 -3.074 1.00 0.00 N ATOM 672 CA PHE A 47 -1.852 5.374 -2.539 1.00 0.00 C ATOM 673 C PHE A 47 -1.688 5.205 -1.025 1.00 0.00 C ATOM 674 O PHE A 47 -0.783 4.541 -0.562 1.00 0.00 O ATOM 675 CB PHE A 47 -1.610 4.037 -3.246 1.00 0.00 C ATOM 676 CG PHE A 47 -2.375 3.998 -4.549 1.00 0.00 C ATOM 677 CD1 PHE A 47 -3.773 4.064 -4.542 1.00 0.00 C ATOM 678 CD2 PHE A 47 -1.685 3.891 -5.763 1.00 0.00 C ATOM 679 CE1 PHE A 47 -4.481 4.024 -5.750 1.00 0.00 C ATOM 680 CE2 PHE A 47 -2.393 3.851 -6.969 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.791 3.918 -6.964 1.00 0.00 C ATOM 682 H PHE A 47 0.142 6.117 -2.888 1.00 0.00 H ATOM 683 HA PHE A 47 -2.837 5.748 -2.778 1.00 0.00 H ATOM 684 1HB PHE A 47 -0.555 3.922 -3.446 1.00 0.00 H ATOM 685 2HB PHE A 47 -1.946 3.230 -2.611 1.00 0.00 H ATOM 686 HD1 PHE A 47 -4.305 4.146 -3.607 1.00 0.00 H ATOM 687 HD2 PHE A 47 -0.607 3.838 -5.768 1.00 0.00 H ATOM 688 HE1 PHE A 47 -5.561 4.076 -5.746 1.00 0.00 H ATOM 689 HE2 PHE A 47 -1.859 3.769 -7.905 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.337 3.886 -7.896 1.00 0.00 H ATOM 691 N VAL A 48 -2.559 5.792 -0.248 1.00 0.00 N ATOM 692 CA VAL A 48 -2.447 5.650 1.234 1.00 0.00 C ATOM 693 C VAL A 48 -3.378 4.545 1.725 1.00 0.00 C ATOM 694 O VAL A 48 -4.581 4.603 1.557 1.00 0.00 O ATOM 695 CB VAL A 48 -2.861 7.009 1.803 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.321 6.851 3.256 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.656 7.946 1.756 1.00 0.00 C ATOM 698 H VAL A 48 -3.287 6.319 -0.638 1.00 0.00 H ATOM 699 HA VAL A 48 -1.429 5.429 1.520 1.00 0.00 H ATOM 700 HB VAL A 48 -3.665 7.421 1.211 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -2.856 7.611 3.865 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -3.035 5.874 3.620 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -4.394 6.954 3.308 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.241 8.047 2.749 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -1.964 8.914 1.393 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -0.909 7.532 1.096 1.00 0.00 H ATOM 707 N PHE A 49 -2.818 3.539 2.330 1.00 0.00 N ATOM 708 CA PHE A 49 -3.648 2.416 2.840 1.00 0.00 C ATOM 709 C PHE A 49 -3.859 2.549 4.344 1.00 0.00 C ATOM 710 O PHE A 49 -3.360 3.459 4.975 1.00 0.00 O ATOM 711 CB PHE A 49 -2.843 1.162 2.527 1.00 0.00 C ATOM 712 CG PHE A 49 -3.231 0.674 1.161 1.00 0.00 C ATOM 713 CD1 PHE A 49 -2.468 1.035 0.048 1.00 0.00 C ATOM 714 CD2 PHE A 49 -4.364 -0.126 1.008 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.840 0.593 -1.224 1.00 0.00 C ATOM 716 CE2 PHE A 49 -4.737 -0.572 -0.259 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.976 -0.213 -1.380 1.00 0.00 C ATOM 718 H PHE A 49 -1.845 3.521 2.446 1.00 0.00 H ATOM 719 HA PHE A 49 -4.595 2.384 2.327 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.787 1.393 2.546 1.00 0.00 H ATOM 721 2HB PHE A 49 -3.062 0.398 3.259 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.592 1.654 0.171 1.00 0.00 H ATOM 723 HD2 PHE A 49 -4.950 -0.402 1.871 1.00 0.00 H ATOM 724 HE1 PHE A 49 -2.252 0.873 -2.082 1.00 0.00 H ATOM 725 HE2 PHE A 49 -5.613 -1.189 -0.373 1.00 0.00 H ATOM 726 HZ PHE A 49 -4.265 -0.556 -2.362 1.00 0.00 H ATOM 727 N SER A 50 -4.597 1.646 4.923 1.00 0.00 N ATOM 728 CA SER A 50 -4.837 1.725 6.389 1.00 0.00 C ATOM 729 C SER A 50 -4.756 0.333 7.022 1.00 0.00 C ATOM 730 O SER A 50 -5.276 -0.632 6.497 1.00 0.00 O ATOM 731 CB SER A 50 -6.246 2.303 6.530 1.00 0.00 C ATOM 732 OG SER A 50 -7.120 1.308 7.050 1.00 0.00 O ATOM 733 H SER A 50 -4.991 0.917 4.391 1.00 0.00 H ATOM 734 HA SER A 50 -4.119 2.389 6.848 1.00 0.00 H ATOM 735 1HB SER A 50 -6.225 3.144 7.204 1.00 0.00 H ATOM 736 2HB SER A 50 -6.595 2.632 5.560 1.00 0.00 H ATOM 737 HG SER A 50 -7.312 0.684 6.347 1.00 0.00 H ATOM 738 N ASP A 51 -4.109 0.227 8.150 1.00 0.00 N ATOM 739 CA ASP A 51 -3.994 -1.096 8.825 1.00 0.00 C ATOM 740 C ASP A 51 -4.152 -0.926 10.338 1.00 0.00 C ATOM 741 O ASP A 51 -4.895 -0.084 10.803 1.00 0.00 O ATOM 742 CB ASP A 51 -2.593 -1.598 8.480 1.00 0.00 C ATOM 743 CG ASP A 51 -2.665 -3.079 8.103 1.00 0.00 C ATOM 744 OD1 ASP A 51 -1.800 -3.823 8.533 1.00 0.00 O ATOM 745 OD2 ASP A 51 -3.587 -3.444 7.391 1.00 0.00 O ATOM 746 H ASP A 51 -3.702 1.020 8.557 1.00 0.00 H ATOM 747 HA ASP A 51 -4.736 -1.779 8.443 1.00 0.00 H ATOM 748 1HB ASP A 51 -2.201 -1.031 7.647 1.00 0.00 H ATOM 749 2HB ASP A 51 -1.946 -1.478 9.334 1.00 0.00 H ATOM 750 N PHE A 52 -3.461 -1.718 11.113 1.00 0.00 N ATOM 751 CA PHE A 52 -3.580 -1.598 12.595 1.00 0.00 C ATOM 752 C PHE A 52 -2.203 -1.733 13.251 1.00 0.00 C ATOM 753 O PHE A 52 -1.714 -2.824 13.467 1.00 0.00 O ATOM 754 CB PHE A 52 -4.489 -2.756 13.009 1.00 0.00 C ATOM 755 CG PHE A 52 -4.453 -2.919 14.509 1.00 0.00 C ATOM 756 CD1 PHE A 52 -3.848 -4.048 15.076 1.00 0.00 C ATOM 757 CD2 PHE A 52 -5.025 -1.944 15.334 1.00 0.00 C ATOM 758 CE1 PHE A 52 -3.817 -4.202 16.467 1.00 0.00 C ATOM 759 CE2 PHE A 52 -4.993 -2.098 16.725 1.00 0.00 C ATOM 760 CZ PHE A 52 -4.389 -3.226 17.292 1.00 0.00 C ATOM 761 H PHE A 52 -2.868 -2.393 10.721 1.00 0.00 H ATOM 762 HA PHE A 52 -4.035 -0.658 12.862 1.00 0.00 H ATOM 763 1HB PHE A 52 -5.501 -2.546 12.695 1.00 0.00 H ATOM 764 2HB PHE A 52 -4.147 -3.666 12.540 1.00 0.00 H ATOM 765 HD1 PHE A 52 -3.406 -4.801 14.440 1.00 0.00 H ATOM 766 HD2 PHE A 52 -5.492 -1.074 14.897 1.00 0.00 H ATOM 767 HE1 PHE A 52 -3.350 -5.073 16.904 1.00 0.00 H ATOM 768 HE2 PHE A 52 -5.436 -1.345 17.361 1.00 0.00 H ATOM 769 HZ PHE A 52 -4.365 -3.345 18.365 1.00 0.00 H ATOM 770 N THR A 53 -1.573 -0.633 13.567 1.00 0.00 N ATOM 771 CA THR A 53 -0.226 -0.706 14.206 1.00 0.00 C ATOM 772 C THR A 53 0.298 0.704 14.508 1.00 0.00 C ATOM 773 O THR A 53 -0.450 1.660 14.537 1.00 0.00 O ATOM 774 CB THR A 53 0.662 -1.402 13.174 1.00 0.00 C ATOM 775 OG1 THR A 53 0.022 -1.382 11.905 1.00 0.00 O ATOM 776 CG2 THR A 53 0.898 -2.851 13.600 1.00 0.00 C ATOM 777 H THR A 53 -1.984 0.237 13.383 1.00 0.00 H ATOM 778 HA THR A 53 -0.269 -1.292 15.110 1.00 0.00 H ATOM 779 HB THR A 53 1.610 -0.892 13.109 1.00 0.00 H ATOM 780 HG1 THR A 53 0.279 -2.175 11.429 1.00 0.00 H ATOM 781 1HG2 THR A 53 0.221 -3.105 14.404 1.00 0.00 H ATOM 782 2HG2 THR A 53 1.917 -2.968 13.937 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.718 -3.504 12.760 1.00 0.00 H ATOM 784 N LYS A 54 1.578 0.840 14.734 1.00 0.00 N ATOM 785 CA LYS A 54 2.144 2.188 15.033 1.00 0.00 C ATOM 786 C LYS A 54 3.420 2.423 14.220 1.00 0.00 C ATOM 787 O LYS A 54 4.387 1.700 14.342 1.00 0.00 O ATOM 788 CB LYS A 54 2.464 2.169 16.528 1.00 0.00 C ATOM 789 CG LYS A 54 2.443 3.600 17.072 1.00 0.00 C ATOM 790 CD LYS A 54 3.350 3.697 18.302 1.00 0.00 C ATOM 791 CE LYS A 54 4.130 5.014 18.257 1.00 0.00 C ATOM 792 NZ LYS A 54 5.119 4.921 19.369 1.00 0.00 N ATOM 793 H LYS A 54 2.168 0.057 14.706 1.00 0.00 H ATOM 794 HA LYS A 54 1.417 2.957 14.822 1.00 0.00 H ATOM 795 1HB LYS A 54 1.725 1.575 17.046 1.00 0.00 H ATOM 796 2HB LYS A 54 3.442 1.743 16.679 1.00 0.00 H ATOM 797 1HG LYS A 54 2.799 4.278 16.310 1.00 0.00 H ATOM 798 2HG LYS A 54 1.435 3.867 17.349 1.00 0.00 H ATOM 799 1HD LYS A 54 2.745 3.666 19.198 1.00 0.00 H ATOM 800 2HD LYS A 54 4.042 2.869 18.306 1.00 0.00 H ATOM 801 1HE LYS A 54 4.638 5.115 17.307 1.00 0.00 H ATOM 802 2HE LYS A 54 3.467 5.849 18.421 1.00 0.00 H ATOM 803 1HZ LYS A 54 5.247 5.859 19.798 1.00 0.00 H ATOM 804 2HZ LYS A 54 6.030 4.584 18.994 1.00 0.00 H ATOM 805 3HZ LYS A 54 4.772 4.258 20.089 1.00 0.00 H ATOM 806 N ASN A 55 3.426 3.429 13.391 1.00 0.00 N ATOM 807 CA ASN A 55 4.638 3.712 12.569 1.00 0.00 C ATOM 808 C ASN A 55 5.747 4.306 13.444 1.00 0.00 C ATOM 809 O ASN A 55 5.497 5.114 14.317 1.00 0.00 O ATOM 810 CB ASN A 55 4.175 4.731 11.528 1.00 0.00 C ATOM 811 CG ASN A 55 4.641 4.292 10.139 1.00 0.00 C ATOM 812 OD1 ASN A 55 3.973 4.541 9.155 1.00 0.00 O ATOM 813 ND2 ASN A 55 5.768 3.643 10.017 1.00 0.00 N ATOM 814 H ASN A 55 2.633 3.999 13.309 1.00 0.00 H ATOM 815 HA ASN A 55 4.982 2.815 12.080 1.00 0.00 H ATOM 816 1HB ASN A 55 3.096 4.792 11.544 1.00 0.00 H ATOM 817 2HB ASN A 55 4.595 5.698 11.758 1.00 0.00 H ATOM 818 1HD2 ASN A 55 6.307 3.444 10.811 1.00 0.00 H ATOM 819 2HD2 ASN A 55 6.073 3.354 9.132 1.00 0.00 H ATOM 820 N ASP A 56 6.972 3.918 13.214 1.00 0.00 N ATOM 821 CA ASP A 56 8.092 4.466 14.032 1.00 0.00 C ATOM 822 C ASP A 56 9.041 5.270 13.142 1.00 0.00 C ATOM 823 O ASP A 56 9.926 5.957 13.617 1.00 0.00 O ATOM 824 CB ASP A 56 8.801 3.239 14.603 1.00 0.00 C ATOM 825 CG ASP A 56 8.782 3.299 16.132 1.00 0.00 C ATOM 826 OD1 ASP A 56 8.049 4.115 16.666 1.00 0.00 O ATOM 827 OD2 ASP A 56 9.501 2.527 16.743 1.00 0.00 O ATOM 828 H ASP A 56 7.158 3.269 12.502 1.00 0.00 H ATOM 829 HA ASP A 56 7.711 5.080 14.832 1.00 0.00 H ATOM 830 1HB ASP A 56 8.295 2.346 14.270 1.00 0.00 H ATOM 831 2HB ASP A 56 9.824 3.222 14.260 1.00 0.00 H ATOM 832 N ILE A 57 8.861 5.189 11.853 1.00 0.00 N ATOM 833 CA ILE A 57 9.737 5.935 10.922 1.00 0.00 C ATOM 834 C ILE A 57 9.309 7.389 10.858 1.00 0.00 C ATOM 835 O ILE A 57 8.287 7.784 11.382 1.00 0.00 O ATOM 836 CB ILE A 57 9.545 5.211 9.587 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.578 4.095 9.477 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.699 6.167 8.421 1.00 0.00 C ATOM 839 CD1 ILE A 57 10.594 3.541 8.051 1.00 0.00 C ATOM 840 H ILE A 57 8.145 4.634 11.488 1.00 0.00 H ATOM 841 HA ILE A 57 10.768 5.877 11.231 1.00 0.00 H ATOM 842 HB ILE A 57 8.560 4.795 9.550 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.551 4.494 9.721 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.327 3.303 10.169 1.00 0.00 H ATOM 845 1HG2 ILE A 57 9.595 5.624 7.496 1.00 0.00 H ATOM 846 2HG2 ILE A 57 10.670 6.633 8.462 1.00 0.00 H ATOM 847 3HG2 ILE A 57 8.929 6.919 8.486 1.00 0.00 H ATOM 848 1HD1 ILE A 57 11.337 4.065 7.468 1.00 0.00 H ATOM 849 2HD1 ILE A 57 9.622 3.678 7.601 1.00 0.00 H ATOM 850 3HD1 ILE A 57 10.834 2.488 8.076 1.00 0.00 H ATOM 851 N VAL A 58 10.109 8.183 10.231 1.00 0.00 N ATOM 852 CA VAL A 58 9.800 9.627 10.130 1.00 0.00 C ATOM 853 C VAL A 58 9.188 9.950 8.776 1.00 0.00 C ATOM 854 O VAL A 58 8.500 10.937 8.615 1.00 0.00 O ATOM 855 CB VAL A 58 11.155 10.296 10.284 1.00 0.00 C ATOM 856 CG1 VAL A 58 12.023 9.982 9.068 1.00 0.00 C ATOM 857 CG2 VAL A 58 10.955 11.795 10.394 1.00 0.00 C ATOM 858 H VAL A 58 10.933 7.827 9.836 1.00 0.00 H ATOM 859 HA VAL A 58 9.146 9.928 10.920 1.00 0.00 H ATOM 860 HB VAL A 58 11.637 9.926 11.174 1.00 0.00 H ATOM 861 1HG1 VAL A 58 12.330 8.946 9.101 1.00 0.00 H ATOM 862 2HG1 VAL A 58 12.898 10.616 9.078 1.00 0.00 H ATOM 863 3HG1 VAL A 58 11.458 10.162 8.166 1.00 0.00 H ATOM 864 1HG2 VAL A 58 9.903 12.001 10.521 1.00 0.00 H ATOM 865 2HG2 VAL A 58 11.312 12.270 9.493 1.00 0.00 H ATOM 866 3HG2 VAL A 58 11.502 12.166 11.245 1.00 0.00 H ATOM 867 N GLN A 59 9.448 9.103 7.825 1.00 0.00 N ATOM 868 CA GLN A 59 8.918 9.276 6.428 1.00 0.00 C ATOM 869 C GLN A 59 8.385 10.699 6.191 1.00 0.00 C ATOM 870 O GLN A 59 9.058 11.673 6.469 1.00 0.00 O ATOM 871 CB GLN A 59 7.795 8.247 6.308 1.00 0.00 C ATOM 872 CG GLN A 59 7.533 7.959 4.829 1.00 0.00 C ATOM 873 CD GLN A 59 6.039 7.712 4.611 1.00 0.00 C ATOM 874 OE1 GLN A 59 5.395 8.426 3.866 1.00 0.00 O ATOM 875 NE2 GLN A 59 5.457 6.723 5.230 1.00 0.00 N ATOM 876 H GLN A 59 10.003 8.330 8.040 1.00 0.00 H ATOM 877 HA GLN A 59 9.692 9.049 5.711 1.00 0.00 H ATOM 878 1HB GLN A 59 8.087 7.334 6.808 1.00 0.00 H ATOM 879 2HB GLN A 59 6.897 8.636 6.763 1.00 0.00 H ATOM 880 1HG GLN A 59 7.848 8.807 4.238 1.00 0.00 H ATOM 881 2HG GLN A 59 8.088 7.084 4.529 1.00 0.00 H ATOM 882 1HE2 GLN A 59 5.977 6.147 5.829 1.00 0.00 H ATOM 883 2HE2 GLN A 59 4.501 6.555 5.096 1.00 0.00 H ATOM 884 N ASN A 60 7.186 10.830 5.683 1.00 0.00 N ATOM 885 CA ASN A 60 6.622 12.189 5.437 1.00 0.00 C ATOM 886 C ASN A 60 5.200 12.278 6.001 1.00 0.00 C ATOM 887 O ASN A 60 4.768 11.430 6.757 1.00 0.00 O ATOM 888 CB ASN A 60 6.603 12.336 3.916 1.00 0.00 C ATOM 889 CG ASN A 60 5.695 11.262 3.314 1.00 0.00 C ATOM 890 OD1 ASN A 60 4.594 11.046 3.785 1.00 0.00 O ATOM 891 ND2 ASN A 60 6.108 10.575 2.285 1.00 0.00 N ATOM 892 H ASN A 60 6.655 10.038 5.464 1.00 0.00 H ATOM 893 HA ASN A 60 7.252 12.947 5.874 1.00 0.00 H ATOM 894 1HB ASN A 60 6.229 13.315 3.652 1.00 0.00 H ATOM 895 2HB ASN A 60 7.603 12.216 3.530 1.00 0.00 H ATOM 896 1HD2 ASN A 60 6.994 10.749 1.903 1.00 0.00 H ATOM 897 2HD2 ASN A 60 5.534 9.882 1.895 1.00 0.00 H ATOM 898 N TYR A 61 4.465 13.296 5.635 1.00 0.00 N ATOM 899 CA TYR A 61 3.071 13.431 6.148 1.00 0.00 C ATOM 900 C TYR A 61 2.153 12.406 5.492 1.00 0.00 C ATOM 901 O TYR A 61 1.970 12.403 4.292 1.00 0.00 O ATOM 902 CB TYR A 61 2.631 14.825 5.772 1.00 0.00 C ATOM 903 CG TYR A 61 1.601 15.296 6.773 1.00 0.00 C ATOM 904 CD1 TYR A 61 0.245 15.343 6.413 1.00 0.00 C ATOM 905 CD2 TYR A 61 2.001 15.717 8.042 1.00 0.00 C ATOM 906 CE1 TYR A 61 -0.703 15.807 7.325 1.00 0.00 C ATOM 907 CE2 TYR A 61 1.050 16.178 8.956 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.301 16.223 8.600 1.00 0.00 C ATOM 909 OH TYR A 61 -1.235 16.672 9.505 1.00 0.00 O ATOM 910 H TYR A 61 4.829 13.966 5.021 1.00 0.00 H ATOM 911 HA TYR A 61 3.042 13.338 7.212 1.00 0.00 H ATOM 912 1HB TYR A 61 3.484 15.490 5.786 1.00 0.00 H ATOM 913 2HB TYR A 61 2.194 14.813 4.785 1.00 0.00 H ATOM 914 HD1 TYR A 61 -0.064 15.017 5.432 1.00 0.00 H ATOM 915 HD2 TYR A 61 3.044 15.682 8.319 1.00 0.00 H ATOM 916 HE1 TYR A 61 -1.741 15.863 7.040 1.00 0.00 H ATOM 917 HE2 TYR A 61 1.360 16.504 9.936 1.00 0.00 H ATOM 918 HH TYR A 61 -0.965 16.381 10.380 1.00 0.00 H ATOM 919 N LEU A 62 1.565 11.542 6.269 1.00 0.00 N ATOM 920 CA LEU A 62 0.648 10.528 5.685 1.00 0.00 C ATOM 921 C LEU A 62 -0.608 11.219 5.163 1.00 0.00 C ATOM 922 O LEU A 62 -1.697 11.021 5.664 1.00 0.00 O ATOM 923 CB LEU A 62 0.316 9.581 6.841 1.00 0.00 C ATOM 924 CG LEU A 62 0.636 8.135 6.447 1.00 0.00 C ATOM 925 CD1 LEU A 62 -0.458 7.608 5.517 1.00 0.00 C ATOM 926 CD2 LEU A 62 1.993 8.074 5.732 1.00 0.00 C ATOM 927 H LEU A 62 1.718 11.567 7.237 1.00 0.00 H ATOM 928 HA LEU A 62 1.137 9.995 4.889 1.00 0.00 H ATOM 929 1HB LEU A 62 0.900 9.855 7.708 1.00 0.00 H ATOM 930 2HB LEU A 62 -0.735 9.662 7.077 1.00 0.00 H ATOM 931 HG LEU A 62 0.671 7.524 7.337 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -1.052 6.873 6.040 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -0.006 7.156 4.648 1.00 0.00 H ATOM 934 3HD1 LEU A 62 -1.091 8.427 5.208 1.00 0.00 H ATOM 935 1HD2 LEU A 62 2.544 8.981 5.934 1.00 0.00 H ATOM 936 2HD2 LEU A 62 1.835 7.979 4.665 1.00 0.00 H ATOM 937 3HD2 LEU A 62 2.553 7.224 6.090 1.00 0.00 H ATOM 938 N TYR A 63 -0.458 12.031 4.156 1.00 0.00 N ATOM 939 CA TYR A 63 -1.634 12.744 3.591 1.00 0.00 C ATOM 940 C TYR A 63 -2.550 11.754 2.874 1.00 0.00 C ATOM 941 O TYR A 63 -2.355 10.558 2.946 1.00 0.00 O ATOM 942 CB TYR A 63 -1.047 13.762 2.617 1.00 0.00 C ATOM 943 CG TYR A 63 -2.011 14.910 2.492 1.00 0.00 C ATOM 944 CD1 TYR A 63 -2.313 15.452 1.237 1.00 0.00 C ATOM 945 CD2 TYR A 63 -2.619 15.418 3.637 1.00 0.00 C ATOM 946 CE1 TYR A 63 -3.242 16.497 1.134 1.00 0.00 C ATOM 947 CE2 TYR A 63 -3.539 16.457 3.536 1.00 0.00 C ATOM 948 CZ TYR A 63 -3.862 16.995 2.283 1.00 0.00 C ATOM 949 OH TYR A 63 -4.779 18.023 2.187 1.00 0.00 O ATOM 950 H TYR A 63 0.431 12.174 3.770 1.00 0.00 H ATOM 951 HA TYR A 63 -2.176 13.255 4.373 1.00 0.00 H ATOM 952 1HB TYR A 63 -0.102 14.117 2.999 1.00 0.00 H ATOM 953 2HB TYR A 63 -0.902 13.302 1.651 1.00 0.00 H ATOM 954 HD1 TYR A 63 -1.841 15.059 0.350 1.00 0.00 H ATOM 955 HD2 TYR A 63 -2.356 15.024 4.608 1.00 0.00 H ATOM 956 HE1 TYR A 63 -3.455 16.938 0.166 1.00 0.00 H ATOM 957 HE2 TYR A 63 -4.012 16.832 4.424 1.00 0.00 H ATOM 958 HH TYR A 63 -4.424 18.682 1.588 1.00 0.00 H ATOM 959 N ASP A 64 -3.558 12.237 2.199 1.00 0.00 N ATOM 960 CA ASP A 64 -4.487 11.303 1.504 1.00 0.00 C ATOM 961 C ASP A 64 -4.840 10.163 2.456 1.00 0.00 C ATOM 962 O ASP A 64 -5.124 9.055 2.045 1.00 0.00 O ATOM 963 CB ASP A 64 -3.706 10.777 0.297 1.00 0.00 C ATOM 964 CG ASP A 64 -3.558 11.892 -0.739 1.00 0.00 C ATOM 965 OD1 ASP A 64 -3.637 13.047 -0.354 1.00 0.00 O ATOM 966 OD2 ASP A 64 -3.368 11.572 -1.902 1.00 0.00 O ATOM 967 H ASP A 64 -3.711 13.204 2.162 1.00 0.00 H ATOM 968 HA ASP A 64 -5.377 11.821 1.180 1.00 0.00 H ATOM 969 1HB ASP A 64 -2.728 10.448 0.617 1.00 0.00 H ATOM 970 2HB ASP A 64 -4.240 9.948 -0.143 1.00 0.00 H ATOM 971 N ARG A 65 -4.805 10.428 3.734 1.00 0.00 N ATOM 972 CA ARG A 65 -5.117 9.364 4.728 1.00 0.00 C ATOM 973 C ARG A 65 -6.432 9.660 5.454 1.00 0.00 C ATOM 974 O ARG A 65 -7.160 8.754 5.807 1.00 0.00 O ATOM 975 CB ARG A 65 -3.943 9.394 5.708 1.00 0.00 C ATOM 976 CG ARG A 65 -4.324 8.661 6.996 1.00 0.00 C ATOM 977 CD ARG A 65 -4.558 9.684 8.111 1.00 0.00 C ATOM 978 NE ARG A 65 -3.251 10.383 8.266 1.00 0.00 N ATOM 979 CZ ARG A 65 -3.210 11.683 8.385 1.00 0.00 C ATOM 980 NH1 ARG A 65 -4.271 12.338 8.772 1.00 0.00 N ATOM 981 NH2 ARG A 65 -2.106 12.325 8.120 1.00 0.00 N ATOM 982 H ARG A 65 -4.559 11.328 4.041 1.00 0.00 H ATOM 983 HA ARG A 65 -5.163 8.402 4.243 1.00 0.00 H ATOM 984 1HB ARG A 65 -3.087 8.911 5.258 1.00 0.00 H ATOM 985 2HB ARG A 65 -3.695 10.419 5.940 1.00 0.00 H ATOM 986 1HG ARG A 65 -5.227 8.090 6.832 1.00 0.00 H ATOM 987 2HG ARG A 65 -3.524 7.996 7.284 1.00 0.00 H ATOM 988 1HD ARG A 65 -5.331 10.382 7.821 1.00 0.00 H ATOM 989 2HD ARG A 65 -4.823 9.186 9.030 1.00 0.00 H ATOM 990 HE ARG A 65 -2.419 9.864 8.277 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -5.116 11.845 8.979 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -4.240 13.334 8.863 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -1.292 11.822 7.827 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -2.071 13.320 8.211 1.00 0.00 H ATOM 995 N TYR A 66 -6.737 10.914 5.695 1.00 0.00 N ATOM 996 CA TYR A 66 -8.012 11.239 6.415 1.00 0.00 C ATOM 997 C TYR A 66 -9.134 10.314 5.921 1.00 0.00 C ATOM 998 O TYR A 66 -9.256 10.044 4.743 1.00 0.00 O ATOM 999 CB TYR A 66 -8.337 12.724 6.132 1.00 0.00 C ATOM 1000 CG TYR A 66 -7.679 13.214 4.856 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -6.916 14.395 4.868 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -7.839 12.502 3.662 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -6.321 14.854 3.690 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -7.239 12.964 2.484 1.00 0.00 C ATOM 1005 CZ TYR A 66 -6.481 14.139 2.499 1.00 0.00 C ATOM 1006 OH TYR A 66 -5.893 14.595 1.337 1.00 0.00 O ATOM 1007 H TYR A 66 -6.128 11.628 5.415 1.00 0.00 H ATOM 1008 HA TYR A 66 -7.871 11.098 7.476 1.00 0.00 H ATOM 1009 1HB TYR A 66 -9.405 12.838 6.040 1.00 0.00 H ATOM 1010 2HB TYR A 66 -7.990 13.323 6.962 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -6.783 14.951 5.788 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -8.422 11.596 3.648 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -5.740 15.762 3.699 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -7.363 12.413 1.564 1.00 0.00 H ATOM 1015 HH TYR A 66 -5.135 14.037 1.150 1.00 0.00 H ATOM 1016 N LEU A 67 -9.927 9.792 6.820 1.00 0.00 N ATOM 1017 CA LEU A 67 -11.008 8.845 6.409 1.00 0.00 C ATOM 1018 C LEU A 67 -12.314 9.573 6.068 1.00 0.00 C ATOM 1019 O LEU A 67 -12.432 10.774 6.209 1.00 0.00 O ATOM 1020 CB LEU A 67 -11.206 7.932 7.619 1.00 0.00 C ATOM 1021 CG LEU A 67 -9.895 7.201 7.914 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -9.906 6.685 9.354 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -9.739 6.022 6.952 1.00 0.00 C ATOM 1024 H LEU A 67 -9.790 9.995 7.769 1.00 0.00 H ATOM 1025 HA LEU A 67 -10.684 8.256 5.565 1.00 0.00 H ATOM 1026 1HB LEU A 67 -11.492 8.525 8.475 1.00 0.00 H ATOM 1027 2HB LEU A 67 -11.979 7.209 7.403 1.00 0.00 H ATOM 1028 HG LEU A 67 -9.069 7.883 7.786 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -9.763 5.614 9.354 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -10.853 6.922 9.815 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -9.107 7.155 9.908 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -8.983 5.348 7.329 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -9.442 6.390 5.980 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -10.680 5.498 6.867 1.00 0.00 H ATOM 1035 N ILE A 68 -13.290 8.833 5.613 1.00 0.00 N ATOM 1036 CA ILE A 68 -14.608 9.433 5.239 1.00 0.00 C ATOM 1037 C ILE A 68 -14.996 10.568 6.198 1.00 0.00 C ATOM 1038 O ILE A 68 -14.717 11.722 5.955 1.00 0.00 O ATOM 1039 CB ILE A 68 -15.611 8.280 5.358 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -15.292 7.197 4.321 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -17.025 8.804 5.115 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -16.296 6.046 4.464 1.00 0.00 C ATOM 1043 H ILE A 68 -13.155 7.867 5.510 1.00 0.00 H ATOM 1044 HA ILE A 68 -14.582 9.794 4.224 1.00 0.00 H ATOM 1045 HB ILE A 68 -15.552 7.855 6.349 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -15.363 7.619 3.330 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -14.294 6.823 4.484 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -17.533 8.925 6.061 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -17.569 8.101 4.501 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -16.974 9.758 4.611 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -16.726 5.819 3.499 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -17.083 6.333 5.148 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -15.790 5.171 4.848 1.00 0.00 H ATOM 1054 N ASP A 69 -15.661 10.240 7.272 1.00 0.00 N ATOM 1055 CA ASP A 69 -16.101 11.284 8.245 1.00 0.00 C ATOM 1056 C ASP A 69 -15.022 12.346 8.465 1.00 0.00 C ATOM 1057 O ASP A 69 -13.880 12.039 8.745 1.00 0.00 O ATOM 1058 CB ASP A 69 -16.353 10.519 9.542 1.00 0.00 C ATOM 1059 CG ASP A 69 -17.348 9.387 9.281 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -17.520 8.560 10.161 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -17.920 9.365 8.202 1.00 0.00 O ATOM 1062 H ASP A 69 -15.888 9.302 7.434 1.00 0.00 H ATOM 1063 HA ASP A 69 -17.017 11.745 7.912 1.00 0.00 H ATOM 1064 1HB ASP A 69 -15.422 10.105 9.902 1.00 0.00 H ATOM 1065 2HB ASP A 69 -16.758 11.190 10.285 1.00 0.00 H ATOM 1066 N TYR A 70 -15.386 13.600 8.373 1.00 0.00 N ATOM 1067 CA TYR A 70 -14.389 14.683 8.615 1.00 0.00 C ATOM 1068 C TYR A 70 -14.318 14.975 10.108 1.00 0.00 C ATOM 1069 O TYR A 70 -13.701 15.923 10.549 1.00 0.00 O ATOM 1070 CB TYR A 70 -14.919 15.896 7.851 1.00 0.00 C ATOM 1071 CG TYR A 70 -14.436 15.800 6.433 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -14.125 14.546 5.910 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.289 16.946 5.651 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -13.664 14.430 4.603 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -13.830 16.840 4.342 1.00 0.00 C ATOM 1076 CZ TYR A 70 -13.513 15.580 3.810 1.00 0.00 C ATOM 1077 OH TYR A 70 -13.057 15.471 2.511 1.00 0.00 O ATOM 1078 H TYR A 70 -16.317 13.827 8.170 1.00 0.00 H ATOM 1079 HA TYR A 70 -13.422 14.394 8.221 1.00 0.00 H ATOM 1080 1HB TYR A 70 -15.999 15.899 7.871 1.00 0.00 H ATOM 1081 2HB TYR A 70 -14.542 16.802 8.302 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -14.242 13.663 6.532 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.531 17.915 6.053 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -13.422 13.459 4.209 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -13.711 17.737 3.750 1.00 0.00 H ATOM 1086 HH TYR A 70 -13.802 15.615 1.922 1.00 0.00 H ATOM 1087 N GLU A 71 -14.969 14.157 10.881 1.00 0.00 N ATOM 1088 CA GLU A 71 -14.988 14.350 12.352 1.00 0.00 C ATOM 1089 C GLU A 71 -13.610 14.055 12.958 1.00 0.00 C ATOM 1090 O GLU A 71 -13.078 14.832 13.725 1.00 0.00 O ATOM 1091 CB GLU A 71 -16.062 13.356 12.837 1.00 0.00 C ATOM 1092 CG GLU A 71 -15.433 12.122 13.502 1.00 0.00 C ATOM 1093 CD GLU A 71 -16.523 11.304 14.195 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -16.474 11.196 15.410 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -17.388 10.795 13.500 1.00 0.00 O ATOM 1096 H GLU A 71 -15.464 13.412 10.485 1.00 0.00 H ATOM 1097 HA GLU A 71 -15.291 15.356 12.592 1.00 0.00 H ATOM 1098 1HB GLU A 71 -16.700 13.850 13.540 1.00 0.00 H ATOM 1099 2HB GLU A 71 -16.653 13.038 11.990 1.00 0.00 H ATOM 1100 1HG GLU A 71 -14.954 11.512 12.751 1.00 0.00 H ATOM 1101 2HG GLU A 71 -14.703 12.436 14.232 1.00 0.00 H ATOM 1102 N ASN A 72 -13.040 12.932 12.626 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.704 12.580 13.191 1.00 0.00 C ATOM 1104 C ASN A 72 -10.702 12.309 12.068 1.00 0.00 C ATOM 1105 O ASN A 72 -11.069 12.107 10.928 1.00 0.00 O ATOM 1106 CB ASN A 72 -11.945 11.309 14.005 1.00 0.00 C ATOM 1107 CG ASN A 72 -10.602 10.690 14.402 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -9.651 11.397 14.674 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -10.483 9.391 14.444 1.00 0.00 N ATOM 1110 H ASN A 72 -13.492 12.316 12.011 1.00 0.00 H ATOM 1111 HA ASN A 72 -11.346 13.368 13.835 1.00 0.00 H ATOM 1112 1HB ASN A 72 -12.506 11.553 14.896 1.00 0.00 H ATOM 1113 2HB ASN A 72 -12.502 10.602 13.411 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -11.249 8.821 14.223 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -9.628 8.986 14.701 1.00 0.00 H ATOM 1116 N LYS A 73 -9.440 12.295 12.388 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.408 12.028 11.350 1.00 0.00 C ATOM 1118 C LYS A 73 -7.299 11.152 11.937 1.00 0.00 C ATOM 1119 O LYS A 73 -6.601 11.544 12.851 1.00 0.00 O ATOM 1120 CB LYS A 73 -7.869 13.405 10.953 1.00 0.00 C ATOM 1121 CG LYS A 73 -7.347 14.134 12.193 1.00 0.00 C ATOM 1122 CD LYS A 73 -8.177 15.400 12.429 1.00 0.00 C ATOM 1123 CE LYS A 73 -7.455 16.610 11.830 1.00 0.00 C ATOM 1124 NZ LYS A 73 -6.284 16.841 12.720 1.00 0.00 N ATOM 1125 H LYS A 73 -9.168 12.455 13.317 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.853 11.547 10.494 1.00 0.00 H ATOM 1127 1HB LYS A 73 -7.064 13.284 10.241 1.00 0.00 H ATOM 1128 2HB LYS A 73 -8.660 13.984 10.504 1.00 0.00 H ATOM 1129 1HG LYS A 73 -7.428 13.484 13.052 1.00 0.00 H ATOM 1130 2HG LYS A 73 -6.314 14.406 12.043 1.00 0.00 H ATOM 1131 1HD LYS A 73 -9.143 15.287 11.958 1.00 0.00 H ATOM 1132 2HD LYS A 73 -8.309 15.550 13.489 1.00 0.00 H ATOM 1133 1HE LYS A 73 -7.129 16.393 10.822 1.00 0.00 H ATOM 1134 2HE LYS A 73 -8.102 17.473 11.840 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -5.996 17.838 12.663 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -5.494 16.234 12.418 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -6.542 16.614 13.700 1.00 0.00 H ATOM 1138 N LEU A 74 -7.142 9.964 11.424 1.00 0.00 N ATOM 1139 CA LEU A 74 -6.090 9.049 11.952 1.00 0.00 C ATOM 1140 C LEU A 74 -4.773 9.804 12.157 1.00 0.00 C ATOM 1141 O LEU A 74 -4.571 10.879 11.628 1.00 0.00 O ATOM 1142 CB LEU A 74 -5.930 7.978 10.875 1.00 0.00 C ATOM 1143 CG LEU A 74 -6.628 6.692 11.321 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -6.798 5.764 10.117 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -5.779 5.995 12.386 1.00 0.00 C ATOM 1146 H LEU A 74 -7.723 9.668 10.693 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.414 8.597 12.876 1.00 0.00 H ATOM 1148 1HB LEU A 74 -6.372 8.328 9.953 1.00 0.00 H ATOM 1149 2HB LEU A 74 -4.880 7.780 10.718 1.00 0.00 H ATOM 1150 HG LEU A 74 -7.598 6.933 11.730 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -6.232 4.858 10.276 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -6.441 6.259 9.227 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -7.843 5.518 9.997 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -6.084 6.331 13.366 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -4.739 6.239 12.231 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -5.914 4.926 12.313 1.00 0.00 H ATOM 1157 N GLU A 75 -3.876 9.242 12.920 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.567 9.911 13.162 1.00 0.00 C ATOM 1159 C GLU A 75 -1.571 9.538 12.072 1.00 0.00 C ATOM 1160 O GLU A 75 -1.814 8.663 11.264 1.00 0.00 O ATOM 1161 CB GLU A 75 -2.091 9.375 14.504 1.00 0.00 C ATOM 1162 CG GLU A 75 -1.822 7.886 14.367 1.00 0.00 C ATOM 1163 CD GLU A 75 -2.589 7.117 15.444 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -3.480 6.364 15.085 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -2.272 7.294 16.609 1.00 0.00 O ATOM 1166 H GLU A 75 -4.062 8.374 13.332 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.680 10.972 13.217 1.00 0.00 H ATOM 1168 1HB GLU A 75 -1.183 9.883 14.795 1.00 0.00 H ATOM 1169 2HB GLU A 75 -2.847 9.536 15.247 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.137 7.556 13.388 1.00 0.00 H ATOM 1171 2HG GLU A 75 -0.771 7.711 14.481 1.00 0.00 H ATOM 1172 N LEU A 76 -0.442 10.181 12.057 1.00 0.00 N ATOM 1173 CA LEU A 76 0.585 9.853 11.034 1.00 0.00 C ATOM 1174 C LEU A 76 1.265 8.537 11.407 1.00 0.00 C ATOM 1175 O LEU A 76 2.112 8.038 10.692 1.00 0.00 O ATOM 1176 CB LEU A 76 1.587 11.007 11.085 1.00 0.00 C ATOM 1177 CG LEU A 76 0.843 12.344 11.120 1.00 0.00 C ATOM 1178 CD1 LEU A 76 1.814 13.470 10.765 1.00 0.00 C ATOM 1179 CD2 LEU A 76 -0.305 12.326 10.106 1.00 0.00 C ATOM 1180 H LEU A 76 -0.266 10.869 12.730 1.00 0.00 H ATOM 1181 HA LEU A 76 0.139 9.789 10.054 1.00 0.00 H ATOM 1182 1HB LEU A 76 2.198 10.912 11.970 1.00 0.00 H ATOM 1183 2HB LEU A 76 2.218 10.972 10.208 1.00 0.00 H ATOM 1184 HG LEU A 76 0.448 12.509 12.113 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 2.067 14.024 11.658 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 1.350 14.132 10.051 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 2.712 13.049 10.336 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 -1.070 11.640 10.441 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 0.069 12.007 9.144 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 -0.725 13.317 10.020 1.00 0.00 H ATOM 1191 N ASN A 77 0.898 7.970 12.525 1.00 0.00 N ATOM 1192 CA ASN A 77 1.525 6.683 12.945 1.00 0.00 C ATOM 1193 C ASN A 77 0.566 5.514 12.695 1.00 0.00 C ATOM 1194 O ASN A 77 0.520 4.565 13.452 1.00 0.00 O ATOM 1195 CB ASN A 77 1.809 6.840 14.441 1.00 0.00 C ATOM 1196 CG ASN A 77 3.068 7.689 14.633 1.00 0.00 C ATOM 1197 OD1 ASN A 77 3.082 8.600 15.437 1.00 0.00 O ATOM 1198 ND2 ASN A 77 4.131 7.427 13.924 1.00 0.00 N ATOM 1199 H ASN A 77 0.208 8.391 13.090 1.00 0.00 H ATOM 1200 HA ASN A 77 2.450 6.526 12.413 1.00 0.00 H ATOM 1201 1HB ASN A 77 0.972 7.324 14.920 1.00 0.00 H ATOM 1202 2HB ASN A 77 1.964 5.866 14.883 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 4.119 6.692 13.277 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 4.941 7.968 14.037 1.00 0.00 H ATOM 1205 N GLU A 78 -0.198 5.572 11.636 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.147 4.457 11.343 1.00 0.00 C ATOM 1207 C GLU A 78 -1.089 4.083 9.859 1.00 0.00 C ATOM 1208 O GLU A 78 -0.301 3.254 9.451 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.531 5.001 11.706 1.00 0.00 C ATOM 1210 CG GLU A 78 -2.942 4.477 13.081 1.00 0.00 C ATOM 1211 CD GLU A 78 -3.196 2.971 12.997 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -2.232 2.223 13.038 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -4.350 2.591 12.891 1.00 0.00 O ATOM 1214 H GLU A 78 -0.145 6.343 11.034 1.00 0.00 H ATOM 1215 HA GLU A 78 -0.917 3.600 11.956 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.500 6.081 11.726 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.250 4.674 10.970 1.00 0.00 H ATOM 1218 1HG GLU A 78 -2.151 4.672 13.791 1.00 0.00 H ATOM 1219 2HG GLU A 78 -3.845 4.976 13.401 1.00 0.00 H ATOM 1220 N GLY A 79 -1.917 4.684 9.047 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.903 4.353 7.593 1.00 0.00 C ATOM 1222 C GLY A 79 -0.568 4.780 6.983 1.00 0.00 C ATOM 1223 O GLY A 79 0.286 5.321 7.658 1.00 0.00 O ATOM 1224 H GLY A 79 -2.547 5.351 9.391 1.00 0.00 H ATOM 1225 1HA GLY A 79 -2.035 3.287 7.467 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.707 4.876 7.097 1.00 0.00 H ATOM 1227 N PHE A 80 -0.380 4.548 5.712 1.00 0.00 N ATOM 1228 CA PHE A 80 0.906 4.950 5.070 1.00 0.00 C ATOM 1229 C PHE A 80 0.704 5.151 3.568 1.00 0.00 C ATOM 1230 O PHE A 80 -0.152 4.542 2.958 1.00 0.00 O ATOM 1231 CB PHE A 80 1.872 3.794 5.336 1.00 0.00 C ATOM 1232 CG PHE A 80 1.422 2.566 4.584 1.00 0.00 C ATOM 1233 CD1 PHE A 80 2.215 2.051 3.551 1.00 0.00 C ATOM 1234 CD2 PHE A 80 0.217 1.940 4.919 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.801 0.909 2.853 1.00 0.00 C ATOM 1236 CE2 PHE A 80 -0.197 0.798 4.222 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.595 0.283 3.189 1.00 0.00 C ATOM 1238 H PHE A 80 -1.084 4.114 5.179 1.00 0.00 H ATOM 1239 HA PHE A 80 1.283 5.855 5.521 1.00 0.00 H ATOM 1240 1HB PHE A 80 2.862 4.073 5.009 1.00 0.00 H ATOM 1241 2HB PHE A 80 1.892 3.579 6.395 1.00 0.00 H ATOM 1242 HD1 PHE A 80 3.145 2.534 3.291 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.395 2.338 5.717 1.00 0.00 H ATOM 1244 HE1 PHE A 80 2.412 0.511 2.056 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -1.128 0.315 4.481 1.00 0.00 H ATOM 1246 HZ PHE A 80 0.276 -0.599 2.651 1.00 0.00 H ATOM 1247 N LYS A 81 1.479 6.010 2.970 1.00 0.00 N ATOM 1248 CA LYS A 81 1.325 6.259 1.511 1.00 0.00 C ATOM 1249 C LYS A 81 2.399 5.509 0.723 1.00 0.00 C ATOM 1250 O LYS A 81 3.497 5.291 1.198 1.00 0.00 O ATOM 1251 CB LYS A 81 1.494 7.769 1.355 1.00 0.00 C ATOM 1252 CG LYS A 81 1.501 8.134 -0.126 1.00 0.00 C ATOM 1253 CD LYS A 81 2.079 9.540 -0.299 1.00 0.00 C ATOM 1254 CE LYS A 81 3.486 9.442 -0.891 1.00 0.00 C ATOM 1255 NZ LYS A 81 4.247 10.558 -0.265 1.00 0.00 N ATOM 1256 H LYS A 81 2.160 6.497 3.480 1.00 0.00 H ATOM 1257 HA LYS A 81 0.343 5.962 1.181 1.00 0.00 H ATOM 1258 1HB LYS A 81 0.675 8.273 1.848 1.00 0.00 H ATOM 1259 2HB LYS A 81 2.427 8.076 1.804 1.00 0.00 H ATOM 1260 1HG LYS A 81 2.108 7.424 -0.669 1.00 0.00 H ATOM 1261 2HG LYS A 81 0.492 8.113 -0.506 1.00 0.00 H ATOM 1262 1HD LYS A 81 1.445 10.111 -0.962 1.00 0.00 H ATOM 1263 2HD LYS A 81 2.128 10.028 0.662 1.00 0.00 H ATOM 1264 1HE LYS A 81 3.932 8.490 -0.638 1.00 0.00 H ATOM 1265 2HE LYS A 81 3.453 9.571 -1.961 1.00 0.00 H ATOM 1266 1HZ LYS A 81 5.231 10.262 -0.107 1.00 0.00 H ATOM 1267 2HZ LYS A 81 3.809 10.810 0.645 1.00 0.00 H ATOM 1268 3HZ LYS A 81 4.236 11.385 -0.896 1.00 0.00 H ATOM 1269 N ALA A 82 2.089 5.113 -0.481 1.00 0.00 N ATOM 1270 CA ALA A 82 3.087 4.379 -1.307 1.00 0.00 C ATOM 1271 C ALA A 82 2.897 4.724 -2.784 1.00 0.00 C ATOM 1272 O ALA A 82 1.910 5.321 -3.170 1.00 0.00 O ATOM 1273 CB ALA A 82 2.794 2.899 -1.061 1.00 0.00 C ATOM 1274 H ALA A 82 1.198 5.303 -0.842 1.00 0.00 H ATOM 1275 HA ALA A 82 4.089 4.616 -0.990 1.00 0.00 H ATOM 1276 1HB ALA A 82 3.514 2.297 -1.596 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.799 2.667 -1.411 1.00 0.00 H ATOM 1278 3HB ALA A 82 2.863 2.689 -0.004 1.00 0.00 H ATOM 1279 N ILE A 83 3.831 4.353 -3.615 1.00 0.00 N ATOM 1280 CA ILE A 83 3.699 4.661 -5.067 1.00 0.00 C ATOM 1281 C ILE A 83 4.125 3.465 -5.913 1.00 0.00 C ATOM 1282 O ILE A 83 4.880 2.618 -5.483 1.00 0.00 O ATOM 1283 CB ILE A 83 4.653 5.829 -5.325 1.00 0.00 C ATOM 1284 CG1 ILE A 83 6.071 5.421 -4.925 1.00 0.00 C ATOM 1285 CG2 ILE A 83 4.225 7.044 -4.511 1.00 0.00 C ATOM 1286 CD1 ILE A 83 6.690 4.577 -6.040 1.00 0.00 C ATOM 1287 H ILE A 83 4.616 3.869 -3.284 1.00 0.00 H ATOM 1288 HA ILE A 83 2.688 4.954 -5.303 1.00 0.00 H ATOM 1289 HB ILE A 83 4.635 6.079 -6.375 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 6.669 6.306 -4.766 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.034 4.842 -4.018 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 3.182 7.250 -4.691 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.816 7.895 -4.809 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 4.379 6.848 -3.460 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.068 4.632 -6.921 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 6.764 3.550 -5.716 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 7.674 4.955 -6.272 1.00 0.00 H ATOM 1298 N MET A 84 3.660 3.411 -7.123 1.00 0.00 N ATOM 1299 CA MET A 84 4.042 2.298 -8.027 1.00 0.00 C ATOM 1300 C MET A 84 3.953 2.792 -9.470 1.00 0.00 C ATOM 1301 O MET A 84 2.958 3.368 -9.862 1.00 0.00 O ATOM 1302 CB MET A 84 3.028 1.181 -7.748 1.00 0.00 C ATOM 1303 CG MET A 84 1.786 1.351 -8.633 1.00 0.00 C ATOM 1304 SD MET A 84 0.680 -0.058 -8.391 1.00 0.00 S ATOM 1305 CE MET A 84 0.104 0.418 -6.746 1.00 0.00 C ATOM 1306 H MET A 84 3.065 4.118 -7.448 1.00 0.00 H ATOM 1307 HA MET A 84 5.042 1.958 -7.805 1.00 0.00 H ATOM 1308 1HB MET A 84 3.485 0.224 -7.954 1.00 0.00 H ATOM 1309 2HB MET A 84 2.732 1.218 -6.710 1.00 0.00 H ATOM 1310 1HG MET A 84 1.274 2.262 -8.362 1.00 0.00 H ATOM 1311 2HG MET A 84 2.085 1.401 -9.670 1.00 0.00 H ATOM 1312 1HE MET A 84 -0.828 -0.088 -6.531 1.00 0.00 H ATOM 1313 2HE MET A 84 -0.052 1.486 -6.714 1.00 0.00 H ATOM 1314 3HE MET A 84 0.849 0.144 -6.012 1.00 0.00 H ATOM 1315 N TYR A 85 4.979 2.588 -10.254 1.00 0.00 N ATOM 1316 CA TYR A 85 4.941 3.061 -11.669 1.00 0.00 C ATOM 1317 C TYR A 85 3.532 2.891 -12.238 1.00 0.00 C ATOM 1318 O TYR A 85 2.886 1.883 -12.026 1.00 0.00 O ATOM 1319 CB TYR A 85 5.933 2.168 -12.413 1.00 0.00 C ATOM 1320 CG TYR A 85 6.001 2.585 -13.864 1.00 0.00 C ATOM 1321 CD1 TYR A 85 6.266 1.631 -14.852 1.00 0.00 C ATOM 1322 CD2 TYR A 85 5.802 3.927 -14.222 1.00 0.00 C ATOM 1323 CE1 TYR A 85 6.332 2.014 -16.198 1.00 0.00 C ATOM 1324 CE2 TYR A 85 5.868 4.309 -15.567 1.00 0.00 C ATOM 1325 CZ TYR A 85 6.133 3.353 -16.554 1.00 0.00 C ATOM 1326 OH TYR A 85 6.198 3.730 -17.880 1.00 0.00 O ATOM 1327 H TYR A 85 5.775 2.130 -9.911 1.00 0.00 H ATOM 1328 HA TYR A 85 5.252 4.091 -11.730 1.00 0.00 H ATOM 1329 1HB TYR A 85 6.909 2.264 -11.964 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.607 1.139 -12.352 1.00 0.00 H ATOM 1331 HD1 TYR A 85 6.420 0.599 -14.577 1.00 0.00 H ATOM 1332 HD2 TYR A 85 5.598 4.664 -13.461 1.00 0.00 H ATOM 1333 HE1 TYR A 85 6.537 1.277 -16.959 1.00 0.00 H ATOM 1334 HE2 TYR A 85 5.714 5.342 -15.842 1.00 0.00 H ATOM 1335 HH TYR A 85 7.091 3.563 -18.192 1.00 0.00 H ATOM 1336 N LYS A 86 3.039 3.870 -12.940 1.00 0.00 N ATOM 1337 CA LYS A 86 1.661 3.743 -13.490 1.00 0.00 C ATOM 1338 C LYS A 86 1.502 2.375 -14.144 1.00 0.00 C ATOM 1339 O LYS A 86 0.463 1.756 -14.051 1.00 0.00 O ATOM 1340 CB LYS A 86 1.530 4.859 -14.525 1.00 0.00 C ATOM 1341 CG LYS A 86 1.787 6.209 -13.853 1.00 0.00 C ATOM 1342 CD LYS A 86 2.708 7.052 -14.738 1.00 0.00 C ATOM 1343 CE LYS A 86 3.020 8.374 -14.037 1.00 0.00 C ATOM 1344 NZ LYS A 86 4.479 8.320 -13.751 1.00 0.00 N ATOM 1345 H LYS A 86 3.562 4.688 -13.085 1.00 0.00 H ATOM 1346 HA LYS A 86 0.927 3.869 -12.709 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.250 4.705 -15.315 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.534 4.851 -14.939 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.849 6.725 -13.714 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.258 6.051 -12.895 1.00 0.00 H ATOM 1351 1HD LYS A 86 3.628 6.513 -14.918 1.00 0.00 H ATOM 1352 2HD LYS A 86 2.220 7.252 -15.679 1.00 0.00 H ATOM 1353 1HE LYS A 86 2.791 9.206 -14.688 1.00 0.00 H ATOM 1354 2HE LYS A 86 2.464 8.451 -13.114 1.00 0.00 H ATOM 1355 1HZ LYS A 86 4.828 9.275 -13.542 1.00 0.00 H ATOM 1356 2HZ LYS A 86 4.979 7.940 -14.581 1.00 0.00 H ATOM 1357 3HZ LYS A 86 4.650 7.703 -12.932 1.00 0.00 H ATOM 1358 N ASN A 87 2.525 1.873 -14.779 1.00 0.00 N ATOM 1359 CA ASN A 87 2.397 0.524 -15.392 1.00 0.00 C ATOM 1360 C ASN A 87 2.068 -0.476 -14.288 1.00 0.00 C ATOM 1361 O ASN A 87 1.262 -1.369 -14.462 1.00 0.00 O ATOM 1362 CB ASN A 87 3.757 0.222 -16.025 1.00 0.00 C ATOM 1363 CG ASN A 87 3.586 -0.838 -17.113 1.00 0.00 C ATOM 1364 OD1 ASN A 87 2.672 -0.766 -17.910 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.434 -1.824 -17.181 1.00 0.00 N ATOM 1366 H ASN A 87 3.371 2.365 -14.828 1.00 0.00 H ATOM 1367 HA ASN A 87 1.621 0.524 -16.140 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.160 1.125 -16.461 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.435 -0.148 -15.271 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.172 -1.882 -16.539 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.333 -2.509 -17.871 1.00 0.00 H ATOM 1372 N GLN A 88 2.663 -0.309 -13.138 1.00 0.00 N ATOM 1373 CA GLN A 88 2.359 -1.225 -12.008 1.00 0.00 C ATOM 1374 C GLN A 88 0.945 -0.931 -11.514 1.00 0.00 C ATOM 1375 O GLN A 88 0.236 -1.805 -11.055 1.00 0.00 O ATOM 1376 CB GLN A 88 3.393 -0.890 -10.933 1.00 0.00 C ATOM 1377 CG GLN A 88 4.125 -2.164 -10.516 1.00 0.00 C ATOM 1378 CD GLN A 88 5.452 -2.262 -11.272 1.00 0.00 C ATOM 1379 OE1 GLN A 88 6.435 -2.736 -10.738 1.00 0.00 O ATOM 1380 NE2 GLN A 88 5.522 -1.832 -12.503 1.00 0.00 N ATOM 1381 H GLN A 88 3.290 0.432 -13.013 1.00 0.00 H ATOM 1382 HA GLN A 88 2.453 -2.255 -12.314 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.103 -0.177 -11.328 1.00 0.00 H ATOM 1384 2HB GLN A 88 2.895 -0.464 -10.075 1.00 0.00 H ATOM 1385 1HG GLN A 88 4.315 -2.137 -9.453 1.00 0.00 H ATOM 1386 2HG GLN A 88 3.515 -3.021 -10.751 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 4.728 -1.449 -12.934 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 6.366 -1.892 -12.996 1.00 0.00 H ATOM 1389 N PHE A 89 0.524 0.302 -11.627 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.851 0.664 -11.191 1.00 0.00 C ATOM 1391 C PHE A 89 -1.854 0.068 -12.181 1.00 0.00 C ATOM 1392 O PHE A 89 -2.891 -0.436 -11.799 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.882 2.200 -11.209 1.00 0.00 C ATOM 1394 CG PHE A 89 -2.281 2.693 -11.504 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -3.254 2.699 -10.497 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.603 3.140 -12.789 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -4.549 3.154 -10.777 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.896 3.594 -13.071 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.869 3.601 -12.066 1.00 0.00 C ATOM 1400 H PHE A 89 1.109 0.986 -12.014 1.00 0.00 H ATOM 1401 HA PHE A 89 -1.040 0.298 -10.195 1.00 0.00 H ATOM 1402 1HB PHE A 89 -0.568 2.574 -10.246 1.00 0.00 H ATOM 1403 2HB PHE A 89 -0.207 2.562 -11.970 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -3.006 2.354 -9.503 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -1.850 3.133 -13.566 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -5.299 3.159 -10.001 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.143 3.939 -14.064 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.867 3.950 -12.283 1.00 0.00 H ATOM 1409 N GLU A 90 -1.545 0.101 -13.451 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.474 -0.486 -14.445 1.00 0.00 C ATOM 1411 C GLU A 90 -2.624 -1.964 -14.136 1.00 0.00 C ATOM 1412 O GLU A 90 -3.701 -2.527 -14.174 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.786 -0.296 -15.795 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.202 1.108 -15.887 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.825 1.850 -17.071 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -3.012 2.124 -17.016 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -1.103 2.132 -18.014 1.00 0.00 O ATOM 1418 H GLU A 90 -0.694 0.492 -13.749 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.429 0.016 -14.430 1.00 0.00 H ATOM 1420 1HB GLU A 90 -0.996 -1.023 -15.903 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.503 -0.430 -16.574 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.415 1.639 -14.974 1.00 0.00 H ATOM 1423 2HG GLU A 90 -0.137 1.041 -16.023 1.00 0.00 H ATOM 1424 N THR A 91 -1.531 -2.588 -13.818 1.00 0.00 N ATOM 1425 CA THR A 91 -1.568 -4.041 -13.485 1.00 0.00 C ATOM 1426 C THR A 91 -2.568 -4.286 -12.353 1.00 0.00 C ATOM 1427 O THR A 91 -3.468 -5.094 -12.473 1.00 0.00 O ATOM 1428 CB THR A 91 -0.146 -4.380 -13.031 1.00 0.00 C ATOM 1429 OG1 THR A 91 0.770 -4.052 -14.065 1.00 0.00 O ATOM 1430 CG2 THR A 91 -0.050 -5.872 -12.716 1.00 0.00 C ATOM 1431 H THR A 91 -0.682 -2.090 -13.796 1.00 0.00 H ATOM 1432 HA THR A 91 -1.829 -4.622 -14.355 1.00 0.00 H ATOM 1433 HB THR A 91 0.094 -3.813 -12.143 1.00 0.00 H ATOM 1434 HG1 THR A 91 1.406 -3.424 -13.712 1.00 0.00 H ATOM 1435 1HG2 THR A 91 0.417 -6.384 -13.544 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -1.042 -6.271 -12.560 1.00 0.00 H ATOM 1437 3HG2 THR A 91 0.542 -6.015 -11.824 1.00 0.00 H ATOM 1438 N PHE A 92 -2.430 -3.583 -11.261 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.380 -3.762 -10.135 1.00 0.00 C ATOM 1440 C PHE A 92 -4.797 -3.422 -10.597 1.00 0.00 C ATOM 1441 O PHE A 92 -5.742 -4.135 -10.326 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.911 -2.759 -9.085 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.616 -3.029 -7.785 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -4.358 -2.017 -7.170 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -3.521 -4.289 -7.197 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -5.010 -2.269 -5.957 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.172 -4.546 -5.983 1.00 0.00 C ATOM 1448 CZ PHE A 92 -4.917 -3.535 -5.363 1.00 0.00 C ATOM 1449 H PHE A 92 -1.707 -2.931 -11.181 1.00 0.00 H ATOM 1450 HA PHE A 92 -3.330 -4.765 -9.745 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.845 -2.858 -8.943 1.00 0.00 H ATOM 1452 2HB PHE A 92 -3.140 -1.758 -9.417 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -4.428 -1.045 -7.633 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -2.945 -5.062 -7.683 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -5.584 -1.488 -5.480 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -4.099 -5.522 -5.527 1.00 0.00 H ATOM 1457 HZ PHE A 92 -5.419 -3.730 -4.427 1.00 0.00 H ATOM 1458 N ASP A 93 -4.944 -2.329 -11.292 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.292 -1.921 -11.773 1.00 0.00 C ATOM 1460 C ASP A 93 -6.928 -3.030 -12.607 1.00 0.00 C ATOM 1461 O ASP A 93 -8.042 -3.440 -12.350 1.00 0.00 O ATOM 1462 CB ASP A 93 -6.046 -0.679 -12.631 1.00 0.00 C ATOM 1463 CG ASP A 93 -7.068 0.400 -12.272 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -7.285 0.612 -11.091 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -7.618 0.994 -13.186 1.00 0.00 O ATOM 1466 H ASP A 93 -4.164 -1.770 -11.492 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.928 -1.674 -10.939 1.00 0.00 H ATOM 1468 1HB ASP A 93 -5.048 -0.307 -12.449 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.149 -0.937 -13.675 1.00 0.00 H ATOM 1470 N SER A 94 -6.243 -3.530 -13.598 1.00 0.00 N ATOM 1471 CA SER A 94 -6.854 -4.612 -14.416 1.00 0.00 C ATOM 1472 C SER A 94 -7.385 -5.690 -13.479 1.00 0.00 C ATOM 1473 O SER A 94 -8.515 -6.114 -13.583 1.00 0.00 O ATOM 1474 CB SER A 94 -5.724 -5.154 -15.289 1.00 0.00 C ATOM 1475 OG SER A 94 -6.150 -5.179 -16.645 1.00 0.00 O ATOM 1476 H SER A 94 -5.342 -3.199 -13.800 1.00 0.00 H ATOM 1477 HA SER A 94 -7.651 -4.221 -15.025 1.00 0.00 H ATOM 1478 1HB SER A 94 -4.858 -4.519 -15.199 1.00 0.00 H ATOM 1479 2HB SER A 94 -5.469 -6.155 -14.964 1.00 0.00 H ATOM 1480 HG SER A 94 -5.373 -5.266 -17.200 1.00 0.00 H ATOM 1481 N LYS A 95 -6.587 -6.108 -12.543 1.00 0.00 N ATOM 1482 CA LYS A 95 -7.060 -7.128 -11.574 1.00 0.00 C ATOM 1483 C LYS A 95 -8.319 -6.614 -10.896 1.00 0.00 C ATOM 1484 O LYS A 95 -9.322 -7.291 -10.789 1.00 0.00 O ATOM 1485 CB LYS A 95 -5.937 -7.230 -10.551 1.00 0.00 C ATOM 1486 CG LYS A 95 -5.175 -8.514 -10.792 1.00 0.00 C ATOM 1487 CD LYS A 95 -3.699 -8.315 -10.440 1.00 0.00 C ATOM 1488 CE LYS A 95 -2.892 -8.108 -11.723 1.00 0.00 C ATOM 1489 NZ LYS A 95 -2.814 -9.457 -12.351 1.00 0.00 N ATOM 1490 H LYS A 95 -5.686 -5.732 -12.460 1.00 0.00 H ATOM 1491 HA LYS A 95 -7.228 -8.078 -12.052 1.00 0.00 H ATOM 1492 1HB LYS A 95 -5.271 -6.385 -10.659 1.00 0.00 H ATOM 1493 2HB LYS A 95 -6.353 -7.239 -9.555 1.00 0.00 H ATOM 1494 1HG LYS A 95 -5.595 -9.293 -10.178 1.00 0.00 H ATOM 1495 2HG LYS A 95 -5.265 -8.781 -11.830 1.00 0.00 H ATOM 1496 1HD LYS A 95 -3.596 -7.448 -9.805 1.00 0.00 H ATOM 1497 2HD LYS A 95 -3.332 -9.187 -9.923 1.00 0.00 H ATOM 1498 1HE LYS A 95 -3.401 -7.415 -12.379 1.00 0.00 H ATOM 1499 2HE LYS A 95 -1.900 -7.751 -11.491 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -2.088 -9.453 -13.096 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -3.737 -9.699 -12.765 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -2.561 -10.161 -11.629 1.00 0.00 H ATOM 1503 N LEU A 96 -8.243 -5.410 -10.428 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.396 -4.785 -9.726 1.00 0.00 C ATOM 1505 C LEU A 96 -10.592 -4.582 -10.666 1.00 0.00 C ATOM 1506 O LEU A 96 -11.727 -4.744 -10.264 1.00 0.00 O ATOM 1507 CB LEU A 96 -8.859 -3.439 -9.245 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.698 -3.457 -7.724 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.151 -2.106 -7.257 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -10.058 -3.708 -7.071 1.00 0.00 C ATOM 1511 H LEU A 96 -7.404 -4.912 -10.528 1.00 0.00 H ATOM 1512 HA LEU A 96 -9.688 -5.385 -8.879 1.00 0.00 H ATOM 1513 1HB LEU A 96 -7.901 -3.251 -9.706 1.00 0.00 H ATOM 1514 2HB LEU A 96 -9.549 -2.660 -9.524 1.00 0.00 H ATOM 1515 HG LEU A 96 -8.010 -4.242 -7.444 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -7.366 -1.783 -7.926 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -7.753 -2.204 -6.257 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -8.947 -1.376 -7.258 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -9.921 -4.278 -6.164 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -10.687 -4.261 -7.752 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -10.525 -2.763 -6.836 1.00 0.00 H ATOM 1522 N ARG A 97 -10.372 -4.216 -11.905 1.00 0.00 N ATOM 1523 CA ARG A 97 -11.544 -4.004 -12.807 1.00 0.00 C ATOM 1524 C ARG A 97 -12.381 -5.282 -12.895 1.00 0.00 C ATOM 1525 O ARG A 97 -13.553 -5.244 -13.214 1.00 0.00 O ATOM 1526 CB ARG A 97 -10.968 -3.644 -14.176 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.130 -2.367 -14.068 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.094 -2.332 -15.194 1.00 0.00 C ATOM 1529 NE ARG A 97 -9.284 -1.006 -15.847 1.00 0.00 N ATOM 1530 CZ ARG A 97 -9.246 -0.904 -17.148 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -10.300 -1.203 -17.857 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -8.155 -0.498 -17.740 1.00 0.00 N ATOM 1533 H ARG A 97 -9.456 -4.075 -12.235 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.150 -3.191 -12.441 1.00 0.00 H ATOM 1535 1HB ARG A 97 -10.351 -4.454 -14.534 1.00 0.00 H ATOM 1536 2HB ARG A 97 -11.782 -3.475 -14.866 1.00 0.00 H ATOM 1537 1HG ARG A 97 -10.776 -1.508 -14.152 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.626 -2.344 -13.116 1.00 0.00 H ATOM 1539 1HD ARG A 97 -8.095 -2.414 -14.787 1.00 0.00 H ATOM 1540 2HD ARG A 97 -9.281 -3.124 -15.903 1.00 0.00 H ATOM 1541 HE ARG A 97 -9.440 -0.209 -15.298 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -11.136 -1.511 -17.404 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -10.271 -1.125 -18.854 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -7.348 -0.265 -17.197 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -8.128 -0.421 -18.737 1.00 0.00 H ATOM 1546 N LYS A 98 -11.796 -6.416 -12.616 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.571 -7.686 -12.690 1.00 0.00 C ATOM 1548 C LYS A 98 -13.272 -7.962 -11.367 1.00 0.00 C ATOM 1549 O LYS A 98 -14.111 -8.836 -11.263 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.537 -8.768 -12.990 1.00 0.00 C ATOM 1551 CG LYS A 98 -10.592 -8.275 -14.085 1.00 0.00 C ATOM 1552 CD LYS A 98 -11.360 -8.146 -15.399 1.00 0.00 C ATOM 1553 CE LYS A 98 -10.422 -7.629 -16.492 1.00 0.00 C ATOM 1554 NZ LYS A 98 -11.229 -7.675 -17.742 1.00 0.00 N ATOM 1555 H LYS A 98 -10.849 -6.435 -12.364 1.00 0.00 H ATOM 1556 HA LYS A 98 -13.290 -7.630 -13.478 1.00 0.00 H ATOM 1557 1HB LYS A 98 -10.972 -8.984 -12.095 1.00 0.00 H ATOM 1558 2HB LYS A 98 -12.039 -9.662 -13.326 1.00 0.00 H ATOM 1559 1HG LYS A 98 -10.190 -7.315 -13.810 1.00 0.00 H ATOM 1560 2HG LYS A 98 -9.789 -8.977 -14.207 1.00 0.00 H ATOM 1561 1HD LYS A 98 -11.752 -9.112 -15.683 1.00 0.00 H ATOM 1562 2HD LYS A 98 -12.175 -7.450 -15.268 1.00 0.00 H ATOM 1563 1HE LYS A 98 -10.115 -6.615 -16.275 1.00 0.00 H ATOM 1564 2HE LYS A 98 -9.562 -8.274 -16.585 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -10.609 -7.891 -18.547 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -11.686 -6.751 -17.892 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -11.957 -8.412 -17.659 1.00 0.00 H ATOM 1568 N ILE A 99 -12.949 -7.216 -10.361 1.00 0.00 N ATOM 1569 CA ILE A 99 -13.610 -7.420 -9.046 1.00 0.00 C ATOM 1570 C ILE A 99 -14.820 -6.492 -8.948 1.00 0.00 C ATOM 1571 O ILE A 99 -15.701 -6.680 -8.134 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.557 -7.054 -8.000 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -11.214 -7.683 -8.390 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -12.992 -7.585 -6.634 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.255 -7.630 -7.198 1.00 0.00 C ATOM 1576 H ILE A 99 -12.280 -6.510 -10.475 1.00 0.00 H ATOM 1577 HA ILE A 99 -13.911 -8.451 -8.929 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.456 -5.980 -7.954 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -11.372 -8.711 -8.681 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -10.788 -7.135 -9.216 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -13.971 -7.198 -6.392 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -12.282 -7.270 -5.883 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -13.029 -8.665 -6.663 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -10.289 -6.647 -6.750 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -9.250 -7.837 -7.534 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -10.549 -8.369 -6.466 1.00 0.00 H ATOM 1587 N PHE A 100 -14.862 -5.486 -9.780 1.00 0.00 N ATOM 1588 CA PHE A 100 -15.998 -4.534 -9.750 1.00 0.00 C ATOM 1589 C PHE A 100 -16.526 -4.295 -11.169 1.00 0.00 C ATOM 1590 O PHE A 100 -17.447 -4.949 -11.616 1.00 0.00 O ATOM 1591 CB PHE A 100 -15.396 -3.257 -9.181 1.00 0.00 C ATOM 1592 CG PHE A 100 -15.915 -3.034 -7.786 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -17.254 -2.684 -7.583 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -15.052 -3.175 -6.696 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -17.732 -2.473 -6.284 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -15.528 -2.966 -5.396 1.00 0.00 C ATOM 1597 CZ PHE A 100 -16.868 -2.615 -5.190 1.00 0.00 C ATOM 1598 H PHE A 100 -14.138 -5.351 -10.424 1.00 0.00 H ATOM 1599 HA PHE A 100 -16.782 -4.896 -9.105 1.00 0.00 H ATOM 1600 1HB PHE A 100 -14.320 -3.349 -9.154 1.00 0.00 H ATOM 1601 2HB PHE A 100 -15.668 -2.427 -9.804 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -17.919 -2.576 -8.428 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -14.020 -3.448 -6.859 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -18.765 -2.203 -6.126 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -14.862 -3.075 -4.554 1.00 0.00 H ATOM 1606 HZ PHE A 100 -17.235 -2.453 -4.188 1.00 0.00 H ATOM 1607 N ASN A 101 -15.949 -3.359 -11.878 1.00 0.00 N ATOM 1608 CA ASN A 101 -16.427 -3.078 -13.270 1.00 0.00 C ATOM 1609 C ASN A 101 -15.624 -1.961 -13.964 1.00 0.00 C ATOM 1610 O ASN A 101 -15.907 -1.607 -15.091 1.00 0.00 O ATOM 1611 CB ASN A 101 -17.867 -2.618 -13.080 1.00 0.00 C ATOM 1612 CG ASN A 101 -18.659 -2.849 -14.369 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -18.512 -3.871 -15.010 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -19.498 -1.936 -14.777 1.00 0.00 N ATOM 1615 H ASN A 101 -15.217 -2.851 -11.496 1.00 0.00 H ATOM 1616 HA ASN A 101 -16.405 -3.972 -13.858 1.00 0.00 H ATOM 1617 1HB ASN A 101 -18.317 -3.172 -12.270 1.00 0.00 H ATOM 1618 2HB ASN A 101 -17.868 -1.566 -12.841 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -19.615 -1.112 -14.260 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -20.012 -2.075 -15.600 1.00 0.00 H ATOM 1621 N ASN A 102 -14.645 -1.401 -13.318 1.00 0.00 N ATOM 1622 CA ASN A 102 -13.853 -0.310 -13.947 1.00 0.00 C ATOM 1623 C ASN A 102 -12.479 -0.219 -13.282 1.00 0.00 C ATOM 1624 O ASN A 102 -12.075 -1.099 -12.549 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.652 0.963 -13.677 1.00 0.00 C ATOM 1626 CG ASN A 102 -16.085 0.796 -14.184 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -16.315 0.726 -15.375 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -17.064 0.727 -13.324 1.00 0.00 N ATOM 1629 H ASN A 102 -14.431 -1.686 -12.423 1.00 0.00 H ATOM 1630 HA ASN A 102 -13.755 -0.471 -15.009 1.00 0.00 H ATOM 1631 1HB ASN A 102 -14.668 1.159 -12.614 1.00 0.00 H ATOM 1632 2HB ASN A 102 -14.189 1.789 -14.186 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -16.876 0.782 -12.363 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -17.985 0.621 -13.638 1.00 0.00 H ATOM 1635 N GLY A 103 -11.756 0.839 -13.525 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.410 0.980 -12.899 1.00 0.00 C ATOM 1637 C GLY A 103 -10.485 1.982 -11.745 1.00 0.00 C ATOM 1638 O GLY A 103 -11.427 2.743 -11.633 1.00 0.00 O ATOM 1639 H GLY A 103 -12.098 1.541 -14.116 1.00 0.00 H ATOM 1640 1HA GLY A 103 -10.085 0.019 -12.526 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.707 1.337 -13.636 1.00 0.00 H ATOM 1642 N LEU A 104 -9.497 1.997 -10.888 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.516 2.962 -9.749 1.00 0.00 C ATOM 1644 C LEU A 104 -9.932 4.342 -10.259 1.00 0.00 C ATOM 1645 O LEU A 104 -10.750 5.016 -9.666 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.078 2.992 -9.225 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.029 2.381 -7.826 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.565 0.953 -7.878 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.579 2.366 -7.329 1.00 0.00 C ATOM 1650 H LEU A 104 -8.744 1.384 -10.996 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.187 2.624 -8.977 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.441 2.424 -9.889 1.00 0.00 H ATOM 1653 2HB LEU A 104 -7.732 4.010 -9.181 1.00 0.00 H ATOM 1654 HG LEU A 104 -8.636 2.970 -7.154 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -8.952 0.679 -6.909 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -7.768 0.281 -8.154 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -9.355 0.893 -8.612 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.555 2.041 -6.299 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.163 3.360 -7.401 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -5.998 1.687 -7.934 1.00 0.00 H ATOM 1661 N ARG A 105 -9.378 4.758 -11.365 1.00 0.00 N ATOM 1662 CA ARG A 105 -9.740 6.087 -11.933 1.00 0.00 C ATOM 1663 C ARG A 105 -11.262 6.238 -11.999 1.00 0.00 C ATOM 1664 O ARG A 105 -11.805 7.288 -11.724 1.00 0.00 O ATOM 1665 CB ARG A 105 -9.136 6.101 -13.339 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.365 4.749 -14.017 1.00 0.00 C ATOM 1667 CD ARG A 105 -8.016 4.130 -14.387 1.00 0.00 C ATOM 1668 NE ARG A 105 -7.967 4.176 -15.875 1.00 0.00 N ATOM 1669 CZ ARG A 105 -6.851 3.918 -16.499 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -6.058 2.979 -16.057 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -6.527 4.597 -17.564 1.00 0.00 N ATOM 1672 H ARG A 105 -8.727 4.191 -11.827 1.00 0.00 H ATOM 1673 HA ARG A 105 -9.309 6.875 -11.344 1.00 0.00 H ATOM 1674 1HB ARG A 105 -9.607 6.878 -13.923 1.00 0.00 H ATOM 1675 2HB ARG A 105 -8.076 6.292 -13.274 1.00 0.00 H ATOM 1676 1HG ARG A 105 -9.889 4.093 -13.341 1.00 0.00 H ATOM 1677 2HG ARG A 105 -9.951 4.890 -14.910 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.210 4.712 -13.964 1.00 0.00 H ATOM 1679 2HD ARG A 105 -7.964 3.108 -14.046 1.00 0.00 H ATOM 1680 HE ARG A 105 -8.774 4.398 -16.386 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -6.307 2.456 -15.242 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -5.202 2.783 -16.535 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -7.136 5.315 -17.903 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -5.671 4.400 -18.042 1.00 0.00 H ATOM 1685 N ASP A 106 -11.951 5.190 -12.355 1.00 0.00 N ATOM 1686 CA ASP A 106 -13.435 5.265 -12.429 1.00 0.00 C ATOM 1687 C ASP A 106 -14.009 5.319 -11.015 1.00 0.00 C ATOM 1688 O ASP A 106 -15.084 5.837 -10.785 1.00 0.00 O ATOM 1689 CB ASP A 106 -13.859 3.977 -13.135 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.663 4.325 -14.389 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -15.848 4.579 -14.257 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -14.078 4.332 -15.461 1.00 0.00 O ATOM 1693 H ASP A 106 -11.496 4.353 -12.564 1.00 0.00 H ATOM 1694 HA ASP A 106 -13.746 6.124 -13.002 1.00 0.00 H ATOM 1695 1HB ASP A 106 -12.980 3.413 -13.415 1.00 0.00 H ATOM 1696 2HB ASP A 106 -14.471 3.384 -12.472 1.00 0.00 H ATOM 1697 N LEU A 107 -13.291 4.787 -10.063 1.00 0.00 N ATOM 1698 CA LEU A 107 -13.785 4.808 -8.657 1.00 0.00 C ATOM 1699 C LEU A 107 -13.779 6.245 -8.125 1.00 0.00 C ATOM 1700 O LEU A 107 -14.673 6.660 -7.416 1.00 0.00 O ATOM 1701 CB LEU A 107 -12.798 3.943 -7.871 1.00 0.00 C ATOM 1702 CG LEU A 107 -12.669 2.568 -8.533 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -11.959 1.608 -7.577 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.059 2.017 -8.858 1.00 0.00 C ATOM 1705 H LEU A 107 -12.423 4.379 -10.276 1.00 0.00 H ATOM 1706 HA LEU A 107 -14.776 4.387 -8.598 1.00 0.00 H ATOM 1707 1HB LEU A 107 -11.832 4.427 -7.855 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.155 3.819 -6.861 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.093 2.659 -9.444 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.164 1.100 -8.101 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -12.668 0.881 -7.206 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -11.546 2.165 -6.748 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.546 2.665 -9.572 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -14.648 1.972 -7.954 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -13.965 1.026 -9.277 1.00 0.00 H ATOM 1716 N GLN A 108 -12.777 7.007 -8.469 1.00 0.00 N ATOM 1717 CA GLN A 108 -12.710 8.417 -7.990 1.00 0.00 C ATOM 1718 C GLN A 108 -13.393 9.344 -8.991 1.00 0.00 C ATOM 1719 O GLN A 108 -13.098 10.519 -9.070 1.00 0.00 O ATOM 1720 CB GLN A 108 -11.226 8.737 -7.909 1.00 0.00 C ATOM 1721 CG GLN A 108 -10.566 8.440 -9.254 1.00 0.00 C ATOM 1722 CD GLN A 108 -9.360 9.362 -9.446 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -9.513 10.554 -9.627 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -8.157 8.856 -9.411 1.00 0.00 N ATOM 1725 H GLN A 108 -12.067 6.651 -9.045 1.00 0.00 H ATOM 1726 HA GLN A 108 -13.163 8.510 -7.018 1.00 0.00 H ATOM 1727 1HB GLN A 108 -11.101 9.781 -7.668 1.00 0.00 H ATOM 1728 2HB GLN A 108 -10.771 8.131 -7.144 1.00 0.00 H ATOM 1729 1HG GLN A 108 -10.245 7.410 -9.273 1.00 0.00 H ATOM 1730 2HG GLN A 108 -11.277 8.610 -10.049 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -8.034 7.895 -9.263 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -7.378 9.438 -9.534 1.00 0.00 H ATOM 1733 N ASN A 109 -14.296 8.815 -9.760 1.00 0.00 N ATOM 1734 CA ASN A 109 -15.010 9.647 -10.773 1.00 0.00 C ATOM 1735 C ASN A 109 -15.864 10.721 -10.089 1.00 0.00 C ATOM 1736 O ASN A 109 -17.061 10.793 -10.287 1.00 0.00 O ATOM 1737 CB ASN A 109 -15.902 8.663 -11.531 1.00 0.00 C ATOM 1738 CG ASN A 109 -15.267 8.331 -12.882 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -14.065 8.415 -13.038 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -16.029 7.956 -13.871 1.00 0.00 N ATOM 1741 H ASN A 109 -14.502 7.864 -9.674 1.00 0.00 H ATOM 1742 HA ASN A 109 -14.307 10.101 -11.451 1.00 0.00 H ATOM 1743 1HB ASN A 109 -16.012 7.758 -10.951 1.00 0.00 H ATOM 1744 2HB ASN A 109 -16.872 9.108 -11.692 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -16.999 7.890 -13.745 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -15.632 7.739 -14.741 1.00 0.00 H ATOM 1747 N GLY A 110 -15.262 11.559 -9.289 1.00 0.00 N ATOM 1748 CA GLY A 110 -16.045 12.624 -8.603 1.00 0.00 C ATOM 1749 C GLY A 110 -15.119 13.438 -7.696 1.00 0.00 C ATOM 1750 O GLY A 110 -14.560 12.926 -6.747 1.00 0.00 O ATOM 1751 H GLY A 110 -14.295 11.487 -9.141 1.00 0.00 H ATOM 1752 1HA GLY A 110 -16.491 13.274 -9.343 1.00 0.00 H ATOM 1753 2HA GLY A 110 -16.821 12.172 -8.005 1.00 0.00 H ATOM 1754 N ARG A 111 -14.954 14.703 -7.978 1.00 0.00 N ATOM 1755 CA ARG A 111 -14.065 15.542 -7.125 1.00 0.00 C ATOM 1756 C ARG A 111 -14.358 15.281 -5.656 1.00 0.00 C ATOM 1757 O ARG A 111 -13.600 14.644 -4.952 1.00 0.00 O ATOM 1758 CB ARG A 111 -14.410 16.988 -7.490 1.00 0.00 C ATOM 1759 CG ARG A 111 -14.068 17.237 -8.958 1.00 0.00 C ATOM 1760 CD ARG A 111 -15.135 18.139 -9.587 1.00 0.00 C ATOM 1761 NE ARG A 111 -15.542 17.434 -10.833 1.00 0.00 N ATOM 1762 CZ ARG A 111 -16.684 17.713 -11.401 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -17.121 18.943 -11.424 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -17.391 16.761 -11.946 1.00 0.00 N ATOM 1765 H ARG A 111 -15.414 15.100 -8.745 1.00 0.00 H ATOM 1766 HA ARG A 111 -13.039 15.347 -7.339 1.00 0.00 H ATOM 1767 1HB ARG A 111 -15.465 17.157 -7.333 1.00 0.00 H ATOM 1768 2HB ARG A 111 -13.839 17.663 -6.871 1.00 0.00 H ATOM 1769 1HG ARG A 111 -13.104 17.717 -9.025 1.00 0.00 H ATOM 1770 2HG ARG A 111 -14.042 16.295 -9.483 1.00 0.00 H ATOM 1771 1HD ARG A 111 -15.979 18.244 -8.918 1.00 0.00 H ATOM 1772 2HD ARG A 111 -14.719 19.105 -9.827 1.00 0.00 H ATOM 1773 HE ARG A 111 -14.953 16.759 -11.228 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -16.580 19.674 -11.007 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -17.996 19.154 -11.860 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -17.056 15.819 -11.929 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -18.265 16.974 -12.380 1.00 0.00 H ATOM 1778 N ASP A 112 -15.458 15.775 -5.204 1.00 0.00 N ATOM 1779 CA ASP A 112 -15.850 15.581 -3.779 1.00 0.00 C ATOM 1780 C ASP A 112 -16.207 14.114 -3.520 1.00 0.00 C ATOM 1781 O ASP A 112 -17.329 13.786 -3.189 1.00 0.00 O ATOM 1782 CB ASP A 112 -17.075 16.474 -3.578 1.00 0.00 C ATOM 1783 CG ASP A 112 -18.158 16.095 -4.590 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -19.293 16.495 -4.388 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -17.835 15.413 -5.549 1.00 0.00 O ATOM 1786 H ASP A 112 -16.030 16.279 -5.812 1.00 0.00 H ATOM 1787 HA ASP A 112 -15.055 15.896 -3.122 1.00 0.00 H ATOM 1788 1HB ASP A 112 -17.456 16.339 -2.577 1.00 0.00 H ATOM 1789 2HB ASP A 112 -16.795 17.506 -3.722 1.00 0.00 H ATOM 1790 N GLU A 113 -15.258 13.230 -3.662 1.00 0.00 N ATOM 1791 CA GLU A 113 -15.536 11.786 -3.419 1.00 0.00 C ATOM 1792 C GLU A 113 -14.290 11.106 -2.843 1.00 0.00 C ATOM 1793 O GLU A 113 -13.210 11.207 -3.389 1.00 0.00 O ATOM 1794 CB GLU A 113 -15.881 11.206 -4.790 1.00 0.00 C ATOM 1795 CG GLU A 113 -16.601 9.867 -4.611 1.00 0.00 C ATOM 1796 CD GLU A 113 -18.110 10.102 -4.531 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -18.782 9.299 -3.903 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -18.571 11.077 -5.100 1.00 0.00 O ATOM 1799 H GLU A 113 -14.359 13.518 -3.925 1.00 0.00 H ATOM 1800 HA GLU A 113 -16.372 11.672 -2.747 1.00 0.00 H ATOM 1801 1HB GLU A 113 -16.522 11.893 -5.322 1.00 0.00 H ATOM 1802 2HB GLU A 113 -14.972 11.050 -5.354 1.00 0.00 H ATOM 1803 1HG GLU A 113 -16.380 9.226 -5.451 1.00 0.00 H ATOM 1804 2HG GLU A 113 -16.263 9.397 -3.700 1.00 0.00 H ATOM 1805 N ASN A 114 -14.429 10.420 -1.743 1.00 0.00 N ATOM 1806 CA ASN A 114 -13.247 9.743 -1.137 1.00 0.00 C ATOM 1807 C ASN A 114 -12.947 8.432 -1.870 1.00 0.00 C ATOM 1808 O ASN A 114 -13.517 8.140 -2.902 1.00 0.00 O ATOM 1809 CB ASN A 114 -13.648 9.467 0.311 1.00 0.00 C ATOM 1810 CG ASN A 114 -13.052 10.544 1.218 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -13.764 11.192 1.960 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -11.766 10.768 1.191 1.00 0.00 N ATOM 1813 H ASN A 114 -15.308 10.353 -1.313 1.00 0.00 H ATOM 1814 HA ASN A 114 -12.388 10.393 -1.162 1.00 0.00 H ATOM 1815 1HB ASN A 114 -14.725 9.479 0.394 1.00 0.00 H ATOM 1816 2HB ASN A 114 -13.274 8.500 0.610 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -11.191 10.246 0.592 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -11.375 11.457 1.768 1.00 0.00 H ATOM 1819 N LEU A 115 -12.053 7.643 -1.340 1.00 0.00 N ATOM 1820 CA LEU A 115 -11.708 6.349 -1.998 1.00 0.00 C ATOM 1821 C LEU A 115 -11.611 5.239 -0.949 1.00 0.00 C ATOM 1822 O LEU A 115 -10.720 4.414 -0.985 1.00 0.00 O ATOM 1823 CB LEU A 115 -10.345 6.593 -2.648 1.00 0.00 C ATOM 1824 CG LEU A 115 -10.299 5.915 -4.018 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.528 4.411 -3.855 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -11.393 6.500 -4.913 1.00 0.00 C ATOM 1827 H LEU A 115 -11.606 7.902 -0.507 1.00 0.00 H ATOM 1828 HA LEU A 115 -12.438 6.099 -2.750 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.189 7.656 -2.767 1.00 0.00 H ATOM 1830 2HB LEU A 115 -9.569 6.182 -2.020 1.00 0.00 H ATOM 1831 HG LEU A 115 -9.333 6.084 -4.471 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -11.504 4.240 -3.426 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -9.771 4.001 -3.202 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.469 3.931 -4.820 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -12.342 6.048 -4.664 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -11.158 6.297 -5.947 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -11.451 7.567 -4.759 1.00 0.00 H ATOM 1838 N SER A 116 -12.520 5.214 -0.011 1.00 0.00 N ATOM 1839 CA SER A 116 -12.475 4.159 1.044 1.00 0.00 C ATOM 1840 C SER A 116 -13.887 3.652 1.352 1.00 0.00 C ATOM 1841 O SER A 116 -14.180 3.244 2.459 1.00 0.00 O ATOM 1842 CB SER A 116 -11.876 4.843 2.274 1.00 0.00 C ATOM 1843 OG SER A 116 -11.336 6.104 1.899 1.00 0.00 O ATOM 1844 H SER A 116 -13.228 5.892 0.003 1.00 0.00 H ATOM 1845 HA SER A 116 -11.842 3.343 0.732 1.00 0.00 H ATOM 1846 1HB SER A 116 -12.644 4.993 3.013 1.00 0.00 H ATOM 1847 2HB SER A 116 -11.099 4.216 2.690 1.00 0.00 H ATOM 1848 HG SER A 116 -11.936 6.787 2.208 1.00 0.00 H ATOM 1849 N GLN A 117 -14.763 3.677 0.387 1.00 0.00 N ATOM 1850 CA GLN A 117 -16.155 3.197 0.632 1.00 0.00 C ATOM 1851 C GLN A 117 -16.166 1.682 0.865 1.00 0.00 C ATOM 1852 O GLN A 117 -16.591 1.206 1.899 1.00 0.00 O ATOM 1853 CB GLN A 117 -16.923 3.542 -0.644 1.00 0.00 C ATOM 1854 CG GLN A 117 -17.353 5.010 -0.605 1.00 0.00 C ATOM 1855 CD GLN A 117 -18.057 5.374 -1.910 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -18.644 4.528 -2.555 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -18.023 6.608 -2.328 1.00 0.00 N ATOM 1858 H GLN A 117 -14.509 4.011 -0.497 1.00 0.00 H ATOM 1859 HA GLN A 117 -16.588 3.711 1.474 1.00 0.00 H ATOM 1860 1HB GLN A 117 -16.288 3.375 -1.502 1.00 0.00 H ATOM 1861 2HB GLN A 117 -17.799 2.915 -0.718 1.00 0.00 H ATOM 1862 1HG GLN A 117 -18.028 5.166 0.223 1.00 0.00 H ATOM 1863 2HG GLN A 117 -16.484 5.639 -0.484 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -17.551 7.288 -1.806 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -18.469 6.853 -3.162 1.00 0.00 H ATOM 1866 N TYR A 118 -15.710 0.922 -0.094 1.00 0.00 N ATOM 1867 CA TYR A 118 -15.705 -0.562 0.064 1.00 0.00 C ATOM 1868 C TYR A 118 -14.563 -1.003 0.985 1.00 0.00 C ATOM 1869 O TYR A 118 -14.780 -1.635 2.000 1.00 0.00 O ATOM 1870 CB TYR A 118 -15.491 -1.104 -1.349 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.248 -2.594 -1.288 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -14.323 -3.190 -2.154 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -15.947 -3.380 -0.365 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -14.098 -4.570 -2.097 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -15.724 -4.760 -0.307 1.00 0.00 C ATOM 1876 CZ TYR A 118 -14.799 -5.356 -1.173 1.00 0.00 C ATOM 1877 OH TYR A 118 -14.577 -6.718 -1.118 1.00 0.00 O ATOM 1878 H TYR A 118 -15.378 1.326 -0.922 1.00 0.00 H ATOM 1879 HA TYR A 118 -16.652 -0.902 0.449 1.00 0.00 H ATOM 1880 1HB TYR A 118 -16.369 -0.907 -1.946 1.00 0.00 H ATOM 1881 2HB TYR A 118 -14.636 -0.619 -1.794 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -13.783 -2.584 -2.866 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -16.661 -2.920 0.304 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -13.385 -5.031 -2.765 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -16.264 -5.366 0.404 1.00 0.00 H ATOM 1886 HH TYR A 118 -14.531 -6.974 -0.193 1.00 0.00 H ATOM 1887 N GLY A 119 -13.349 -0.680 0.636 1.00 0.00 N ATOM 1888 CA GLY A 119 -12.197 -1.087 1.487 1.00 0.00 C ATOM 1889 C GLY A 119 -11.116 -1.713 0.606 1.00 0.00 C ATOM 1890 O GLY A 119 -9.941 -1.479 0.793 1.00 0.00 O ATOM 1891 H GLY A 119 -13.195 -0.174 -0.189 1.00 0.00 H ATOM 1892 1HA GLY A 119 -11.798 -0.219 1.991 1.00 0.00 H ATOM 1893 2HA GLY A 119 -12.527 -1.811 2.217 1.00 0.00 H ATOM 1894 N ILE A 120 -11.510 -2.505 -0.357 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.512 -3.150 -1.264 1.00 0.00 C ATOM 1896 C ILE A 120 -9.590 -4.088 -0.478 1.00 0.00 C ATOM 1897 O ILE A 120 -9.610 -5.286 -0.668 1.00 0.00 O ATOM 1898 CB ILE A 120 -9.720 -1.991 -1.874 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -10.688 -1.005 -2.534 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -8.750 -2.533 -2.924 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -9.923 0.244 -2.973 1.00 0.00 C ATOM 1902 H ILE A 120 -12.467 -2.675 -0.488 1.00 0.00 H ATOM 1903 HA ILE A 120 -11.018 -3.695 -2.045 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.162 -1.487 -1.101 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.144 -1.471 -3.397 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -11.455 -0.726 -1.829 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -9.190 -2.441 -3.906 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -8.542 -3.572 -2.719 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -7.829 -1.968 -2.888 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -9.836 0.924 -2.139 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -10.456 0.729 -3.779 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -8.938 -0.039 -3.312 1.00 0.00 H ATOM 1913 N VAL A 121 -8.778 -3.553 0.399 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.850 -4.417 1.192 1.00 0.00 C ATOM 1915 C VAL A 121 -6.953 -5.231 0.253 1.00 0.00 C ATOM 1916 O VAL A 121 -7.422 -6.036 -0.525 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.758 -5.341 2.006 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.936 -6.508 2.558 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -9.372 -4.560 3.172 1.00 0.00 C ATOM 1920 H VAL A 121 -8.775 -2.582 0.533 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.251 -3.813 1.856 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.544 -5.723 1.373 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -8.303 -7.434 2.144 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -8.027 -6.535 3.634 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -6.898 -6.379 2.288 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -8.682 -4.552 4.003 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -10.295 -5.031 3.474 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -9.571 -3.545 2.861 1.00 0.00 H ATOM 1929 N CYS A 122 -5.666 -5.025 0.314 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.748 -5.786 -0.581 1.00 0.00 C ATOM 1931 C CYS A 122 -3.332 -5.826 0.002 1.00 0.00 C ATOM 1932 O CYS A 122 -2.953 -4.994 0.802 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.757 -5.008 -1.897 1.00 0.00 C ATOM 1934 SG CYS A 122 -4.394 -3.266 -1.569 1.00 0.00 S ATOM 1935 H CYS A 122 -5.303 -4.371 0.947 1.00 0.00 H ATOM 1936 HA CYS A 122 -5.119 -6.784 -0.742 1.00 0.00 H ATOM 1937 1HB CYS A 122 -4.005 -5.414 -2.560 1.00 0.00 H ATOM 1938 2HB CYS A 122 -5.729 -5.093 -2.359 1.00 0.00 H ATOM 1939 HG CYS A 122 -4.573 -2.768 -2.370 1.00 0.00 H ATOM 1940 N LYS A 123 -2.543 -6.782 -0.408 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.145 -6.873 0.104 1.00 0.00 C ATOM 1942 C LYS A 123 -0.187 -6.273 -0.929 1.00 0.00 C ATOM 1943 O LYS A 123 -0.484 -6.239 -2.107 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.884 -8.370 0.274 1.00 0.00 C ATOM 1945 CG LYS A 123 0.581 -8.596 0.650 1.00 0.00 C ATOM 1946 CD LYS A 123 0.846 -10.097 0.791 1.00 0.00 C ATOM 1947 CE LYS A 123 0.412 -10.813 -0.488 1.00 0.00 C ATOM 1948 NZ LYS A 123 0.757 -12.245 -0.262 1.00 0.00 N ATOM 1949 H LYS A 123 -2.867 -7.436 -1.062 1.00 0.00 H ATOM 1950 HA LYS A 123 -1.051 -6.367 1.052 1.00 0.00 H ATOM 1951 1HB LYS A 123 -1.522 -8.759 1.056 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.099 -8.879 -0.653 1.00 0.00 H ATOM 1953 1HG LYS A 123 1.217 -8.188 -0.122 1.00 0.00 H ATOM 1954 2HG LYS A 123 0.792 -8.106 1.588 1.00 0.00 H ATOM 1955 1HD LYS A 123 1.901 -10.262 0.957 1.00 0.00 H ATOM 1956 2HD LYS A 123 0.284 -10.484 1.627 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.653 -10.700 -0.638 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.956 -10.430 -1.337 1.00 0.00 H ATOM 1959 1HZ LYS A 123 1.749 -12.408 -0.525 1.00 0.00 H ATOM 1960 2HZ LYS A 123 0.139 -12.846 -0.846 1.00 0.00 H ATOM 1961 3HZ LYS A 123 0.623 -12.481 0.741 1.00 0.00 H ATOM 1962 N MET A 124 0.952 -5.790 -0.512 1.00 0.00 N ATOM 1963 CA MET A 124 1.894 -5.190 -1.504 1.00 0.00 C ATOM 1964 C MET A 124 3.329 -5.252 -1.003 1.00 0.00 C ATOM 1965 O MET A 124 3.595 -5.169 0.176 1.00 0.00 O ATOM 1966 CB MET A 124 1.451 -3.739 -1.636 1.00 0.00 C ATOM 1967 CG MET A 124 1.316 -3.122 -0.244 1.00 0.00 C ATOM 1968 SD MET A 124 0.489 -1.518 -0.371 1.00 0.00 S ATOM 1969 CE MET A 124 -1.033 -1.992 0.482 1.00 0.00 C ATOM 1970 H MET A 124 1.185 -5.814 0.446 1.00 0.00 H ATOM 1971 HA MET A 124 1.812 -5.685 -2.461 1.00 0.00 H ATOM 1972 1HB MET A 124 2.182 -3.186 -2.204 1.00 0.00 H ATOM 1973 2HB MET A 124 0.503 -3.702 -2.140 1.00 0.00 H ATOM 1974 1HG MET A 124 0.735 -3.780 0.386 1.00 0.00 H ATOM 1975 2HG MET A 124 2.298 -2.988 0.186 1.00 0.00 H ATOM 1976 1HE MET A 124 -1.765 -1.203 0.376 1.00 0.00 H ATOM 1977 2HE MET A 124 -0.827 -2.151 1.527 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.414 -2.907 0.048 1.00 0.00 H ATOM 1979 N ASN A 125 4.252 -5.372 -1.908 1.00 0.00 N ATOM 1980 CA ASN A 125 5.690 -5.416 -1.522 1.00 0.00 C ATOM 1981 C ASN A 125 6.303 -4.046 -1.791 1.00 0.00 C ATOM 1982 O ASN A 125 6.519 -3.668 -2.922 1.00 0.00 O ATOM 1983 CB ASN A 125 6.320 -6.472 -2.429 1.00 0.00 C ATOM 1984 CG ASN A 125 7.081 -7.489 -1.577 1.00 0.00 C ATOM 1985 OD1 ASN A 125 6.805 -7.644 -0.404 1.00 0.00 O ATOM 1986 ND2 ASN A 125 8.033 -8.197 -2.122 1.00 0.00 N ATOM 1987 H ASN A 125 3.995 -5.412 -2.854 1.00 0.00 H ATOM 1988 HA ASN A 125 5.799 -5.692 -0.486 1.00 0.00 H ATOM 1989 1HB ASN A 125 5.545 -6.974 -2.987 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.006 -5.994 -3.112 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 8.255 -8.074 -3.068 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 8.525 -8.852 -1.585 1.00 0.00 H ATOM 1993 N ILE A 126 6.558 -3.287 -0.769 1.00 0.00 N ATOM 1994 CA ILE A 126 7.123 -1.928 -0.992 1.00 0.00 C ATOM 1995 C ILE A 126 8.610 -1.875 -0.639 1.00 0.00 C ATOM 1996 O ILE A 126 9.047 -2.410 0.360 1.00 0.00 O ATOM 1997 CB ILE A 126 6.302 -1.016 -0.074 1.00 0.00 C ATOM 1998 CG1 ILE A 126 4.997 -0.644 -0.782 1.00 0.00 C ATOM 1999 CG2 ILE A 126 7.085 0.261 0.250 1.00 0.00 C ATOM 2000 CD1 ILE A 126 3.918 -0.356 0.259 1.00 0.00 C ATOM 2001 H ILE A 126 6.358 -3.598 0.137 1.00 0.00 H ATOM 2002 HA ILE A 126 6.976 -1.634 -2.017 1.00 0.00 H ATOM 2003 HB ILE A 126 6.075 -1.540 0.844 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 5.153 0.235 -1.389 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.680 -1.464 -1.408 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 7.487 0.194 1.250 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 6.426 1.114 0.185 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.895 0.376 -0.457 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.036 0.026 -0.234 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.284 0.378 0.961 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.673 -1.267 0.784 1.00 0.00 H ATOM 2012 N LYS A 127 9.382 -1.204 -1.448 1.00 0.00 N ATOM 2013 CA LYS A 127 10.839 -1.078 -1.162 1.00 0.00 C ATOM 2014 C LYS A 127 11.081 0.267 -0.478 1.00 0.00 C ATOM 2015 O LYS A 127 11.011 1.310 -1.097 1.00 0.00 O ATOM 2016 CB LYS A 127 11.517 -1.139 -2.532 1.00 0.00 C ATOM 2017 CG LYS A 127 12.950 -0.617 -2.426 1.00 0.00 C ATOM 2018 CD LYS A 127 13.915 -1.701 -2.907 1.00 0.00 C ATOM 2019 CE LYS A 127 15.356 -1.257 -2.648 1.00 0.00 C ATOM 2020 NZ LYS A 127 15.610 -1.600 -1.223 1.00 0.00 N ATOM 2021 H LYS A 127 8.997 -0.761 -2.240 1.00 0.00 H ATOM 2022 HA LYS A 127 11.179 -1.890 -0.537 1.00 0.00 H ATOM 2023 1HB LYS A 127 11.533 -2.163 -2.878 1.00 0.00 H ATOM 2024 2HB LYS A 127 10.966 -0.535 -3.231 1.00 0.00 H ATOM 2025 1HG LYS A 127 13.059 0.264 -3.041 1.00 0.00 H ATOM 2026 2HG LYS A 127 13.170 -0.372 -1.399 1.00 0.00 H ATOM 2027 1HD LYS A 127 13.719 -2.618 -2.372 1.00 0.00 H ATOM 2028 2HD LYS A 127 13.775 -1.865 -3.965 1.00 0.00 H ATOM 2029 1HE LYS A 127 16.037 -1.793 -3.295 1.00 0.00 H ATOM 2030 2HE LYS A 127 15.455 -0.192 -2.796 1.00 0.00 H ATOM 2031 1HZ LYS A 127 14.961 -1.062 -0.615 1.00 0.00 H ATOM 2032 2HZ LYS A 127 16.594 -1.361 -0.980 1.00 0.00 H ATOM 2033 3HZ LYS A 127 15.454 -2.617 -1.077 1.00 0.00 H ATOM 2034 N VAL A 128 11.323 0.256 0.802 1.00 0.00 N ATOM 2035 CA VAL A 128 11.525 1.540 1.531 1.00 0.00 C ATOM 2036 C VAL A 128 13.011 1.852 1.725 1.00 0.00 C ATOM 2037 O VAL A 128 13.835 0.969 1.877 1.00 0.00 O ATOM 2038 CB VAL A 128 10.837 1.336 2.880 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.329 1.209 2.663 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.366 0.057 3.534 1.00 0.00 C ATOM 2041 H VAL A 128 11.347 -0.595 1.289 1.00 0.00 H ATOM 2042 HA VAL A 128 11.045 2.348 1.000 1.00 0.00 H ATOM 2043 HB VAL A 128 11.039 2.183 3.520 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.081 1.545 1.666 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 8.809 1.817 3.388 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.033 0.178 2.780 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 12.225 -0.298 2.986 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 10.595 -0.699 3.523 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 11.650 0.266 4.555 1.00 0.00 H ATOM 2050 N LYS A 129 13.344 3.115 1.730 1.00 0.00 N ATOM 2051 CA LYS A 129 14.762 3.536 1.922 1.00 0.00 C ATOM 2052 C LYS A 129 14.788 4.923 2.572 1.00 0.00 C ATOM 2053 O LYS A 129 13.759 5.528 2.785 1.00 0.00 O ATOM 2054 CB LYS A 129 15.360 3.583 0.514 1.00 0.00 C ATOM 2055 CG LYS A 129 14.467 4.440 -0.386 1.00 0.00 C ATOM 2056 CD LYS A 129 14.847 4.229 -1.854 1.00 0.00 C ATOM 2057 CE LYS A 129 14.155 5.289 -2.719 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.152 5.643 -3.767 1.00 0.00 N ATOM 2059 H LYS A 129 12.649 3.797 1.614 1.00 0.00 H ATOM 2060 HA LYS A 129 15.293 2.820 2.531 1.00 0.00 H ATOM 2061 1HB LYS A 129 16.350 4.013 0.557 1.00 0.00 H ATOM 2062 2HB LYS A 129 15.418 2.583 0.113 1.00 0.00 H ATOM 2063 1HG LYS A 129 13.435 4.155 -0.239 1.00 0.00 H ATOM 2064 2HG LYS A 129 14.593 5.480 -0.130 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.918 4.315 -1.965 1.00 0.00 H ATOM 2066 2HD LYS A 129 14.530 3.246 -2.171 1.00 0.00 H ATOM 2067 1HE LYS A 129 13.262 4.878 -3.171 1.00 0.00 H ATOM 2068 2HE LYS A 129 13.913 6.160 -2.129 1.00 0.00 H ATOM 2069 1HZ LYS A 129 16.106 5.650 -3.350 1.00 0.00 H ATOM 2070 2HZ LYS A 129 14.932 6.587 -4.148 1.00 0.00 H ATOM 2071 3HZ LYS A 129 15.115 4.942 -4.533 1.00 0.00 H ATOM 2072 N MET A 130 15.944 5.432 2.898 1.00 0.00 N ATOM 2073 CA MET A 130 16.000 6.778 3.542 1.00 0.00 C ATOM 2074 C MET A 130 16.260 7.872 2.508 1.00 0.00 C ATOM 2075 O MET A 130 17.144 7.771 1.680 1.00 0.00 O ATOM 2076 CB MET A 130 17.147 6.691 4.547 1.00 0.00 C ATOM 2077 CG MET A 130 16.665 5.953 5.798 1.00 0.00 C ATOM 2078 SD MET A 130 16.590 7.107 7.193 1.00 0.00 S ATOM 2079 CE MET A 130 14.828 6.908 7.569 1.00 0.00 C ATOM 2080 H MET A 130 16.770 4.932 2.728 1.00 0.00 H ATOM 2081 HA MET A 130 15.081 6.984 4.061 1.00 0.00 H ATOM 2082 1HB MET A 130 17.974 6.154 4.104 1.00 0.00 H ATOM 2083 2HB MET A 130 17.465 7.686 4.818 1.00 0.00 H ATOM 2084 1HG MET A 130 15.681 5.544 5.617 1.00 0.00 H ATOM 2085 2HG MET A 130 17.350 5.152 6.030 1.00 0.00 H ATOM 2086 1HE MET A 130 14.337 7.872 7.510 1.00 0.00 H ATOM 2087 2HE MET A 130 14.713 6.508 8.562 1.00 0.00 H ATOM 2088 3HE MET A 130 14.384 6.227 6.854 1.00 0.00 H ATOM 2089 N TYR A 131 15.486 8.922 2.560 1.00 0.00 N ATOM 2090 CA TYR A 131 15.665 10.040 1.596 1.00 0.00 C ATOM 2091 C TYR A 131 16.621 11.078 2.175 1.00 0.00 C ATOM 2092 O TYR A 131 16.269 12.226 2.355 1.00 0.00 O ATOM 2093 CB TYR A 131 14.274 10.644 1.429 1.00 0.00 C ATOM 2094 CG TYR A 131 14.177 11.320 0.090 1.00 0.00 C ATOM 2095 CD1 TYR A 131 15.246 12.071 -0.404 1.00 0.00 C ATOM 2096 CD2 TYR A 131 13.012 11.191 -0.658 1.00 0.00 C ATOM 2097 CE1 TYR A 131 15.140 12.693 -1.651 1.00 0.00 C ATOM 2098 CE2 TYR A 131 12.899 11.803 -1.892 1.00 0.00 C ATOM 2099 CZ TYR A 131 13.963 12.559 -2.401 1.00 0.00 C ATOM 2100 OH TYR A 131 13.852 13.169 -3.634 1.00 0.00 O ATOM 2101 H TYR A 131 14.784 8.974 3.241 1.00 0.00 H ATOM 2102 HA TYR A 131 16.026 9.671 0.649 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.531 9.864 1.488 1.00 0.00 H ATOM 2104 2HB TYR A 131 14.099 11.369 2.207 1.00 0.00 H ATOM 2105 HD1 TYR A 131 16.152 12.171 0.174 1.00 0.00 H ATOM 2106 HD2 TYR A 131 12.191 10.616 -0.284 1.00 0.00 H ATOM 2107 HE1 TYR A 131 15.964 13.273 -2.032 1.00 0.00 H ATOM 2108 HE2 TYR A 131 11.983 11.681 -2.449 1.00 0.00 H ATOM 2109 HH TYR A 131 13.845 14.118 -3.495 1.00 0.00 H ATOM 2110 N ASN A 132 17.829 10.686 2.465 1.00 0.00 N ATOM 2111 CA ASN A 132 18.809 11.655 3.029 1.00 0.00 C ATOM 2112 C ASN A 132 18.407 12.063 4.450 1.00 0.00 C ATOM 2113 O ASN A 132 19.036 12.905 5.059 1.00 0.00 O ATOM 2114 CB ASN A 132 18.761 12.866 2.094 1.00 0.00 C ATOM 2115 CG ASN A 132 20.107 13.101 1.483 1.00 0.00 C ATOM 2116 OD1 ASN A 132 21.032 12.333 1.660 1.00 0.00 O ATOM 2117 ND2 ASN A 132 20.247 14.151 0.758 1.00 0.00 N ATOM 2118 H ASN A 132 18.093 9.756 2.309 1.00 0.00 H ATOM 2119 HA ASN A 132 19.799 11.230 3.026 1.00 0.00 H ATOM 2120 1HB ASN A 132 18.060 12.699 1.298 1.00 0.00 H ATOM 2121 2HB ASN A 132 18.480 13.746 2.641 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 19.491 14.761 0.624 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 21.081 14.330 0.349 1.00 0.00 H ATOM 2124 N GLY A 133 17.370 11.477 4.994 1.00 0.00 N ATOM 2125 CA GLY A 133 16.968 11.860 6.379 1.00 0.00 C ATOM 2126 C GLY A 133 15.604 11.265 6.756 1.00 0.00 C ATOM 2127 O GLY A 133 15.261 11.203 7.921 1.00 0.00 O ATOM 2128 H GLY A 133 16.870 10.795 4.501 1.00 0.00 H ATOM 2129 1HA GLY A 133 17.714 11.500 7.074 1.00 0.00 H ATOM 2130 2HA GLY A 133 16.913 12.935 6.445 1.00 0.00 H ATOM 2131 N LYS A 134 14.809 10.839 5.808 1.00 0.00 N ATOM 2132 CA LYS A 134 13.494 10.285 6.159 1.00 0.00 C ATOM 2133 C LYS A 134 13.297 8.936 5.472 1.00 0.00 C ATOM 2134 O LYS A 134 14.184 8.117 5.452 1.00 0.00 O ATOM 2135 CB LYS A 134 12.518 11.312 5.628 1.00 0.00 C ATOM 2136 CG LYS A 134 12.723 11.478 4.128 1.00 0.00 C ATOM 2137 CD LYS A 134 11.601 12.344 3.558 1.00 0.00 C ATOM 2138 CE LYS A 134 10.255 11.650 3.785 1.00 0.00 C ATOM 2139 NZ LYS A 134 9.781 11.272 2.423 1.00 0.00 N ATOM 2140 H LYS A 134 15.059 10.893 4.874 1.00 0.00 H ATOM 2141 HA LYS A 134 13.394 10.190 7.223 1.00 0.00 H ATOM 2142 1HB LYS A 134 11.533 10.974 5.816 1.00 0.00 H ATOM 2143 2HB LYS A 134 12.681 12.258 6.119 1.00 0.00 H ATOM 2144 1HG LYS A 134 13.677 11.951 3.947 1.00 0.00 H ATOM 2145 2HG LYS A 134 12.702 10.509 3.654 1.00 0.00 H ATOM 2146 1HD LYS A 134 11.602 13.303 4.055 1.00 0.00 H ATOM 2147 2HD LYS A 134 11.759 12.488 2.500 1.00 0.00 H ATOM 2148 1HE LYS A 134 10.387 10.768 4.396 1.00 0.00 H ATOM 2149 2HE LYS A 134 9.554 12.329 4.245 1.00 0.00 H ATOM 2150 1HZ LYS A 134 10.262 10.402 2.120 1.00 0.00 H ATOM 2151 2HZ LYS A 134 9.996 12.041 1.756 1.00 0.00 H ATOM 2152 3HZ LYS A 134 8.755 11.109 2.447 1.00 0.00 H ATOM 2153 N LEU A 135 12.145 8.685 4.914 1.00 0.00 N ATOM 2154 CA LEU A 135 11.936 7.368 4.254 1.00 0.00 C ATOM 2155 C LEU A 135 11.162 7.495 2.937 1.00 0.00 C ATOM 2156 O LEU A 135 10.259 8.295 2.796 1.00 0.00 O ATOM 2157 CB LEU A 135 11.126 6.557 5.265 1.00 0.00 C ATOM 2158 CG LEU A 135 10.662 5.245 4.628 1.00 0.00 C ATOM 2159 CD1 LEU A 135 11.634 4.124 4.996 1.00 0.00 C ATOM 2160 CD2 LEU A 135 9.264 4.899 5.142 1.00 0.00 C ATOM 2161 H LEU A 135 11.427 9.346 4.938 1.00 0.00 H ATOM 2162 HA LEU A 135 12.882 6.885 4.085 1.00 0.00 H ATOM 2163 1HB LEU A 135 11.740 6.341 6.127 1.00 0.00 H ATOM 2164 2HB LEU A 135 10.264 7.129 5.574 1.00 0.00 H ATOM 2165 HG LEU A 135 10.633 5.352 3.554 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 12.421 4.521 5.619 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 12.063 3.709 4.095 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 11.105 3.350 5.532 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 9.318 4.029 5.779 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 8.614 4.693 4.305 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 8.872 5.733 5.706 1.00 0.00 H ATOM 2172 N ASN A 136 11.506 6.664 1.992 1.00 0.00 N ATOM 2173 CA ASN A 136 10.806 6.646 0.675 1.00 0.00 C ATOM 2174 C ASN A 136 9.942 5.385 0.624 1.00 0.00 C ATOM 2175 O ASN A 136 10.261 4.394 1.247 1.00 0.00 O ATOM 2176 CB ASN A 136 11.927 6.570 -0.355 1.00 0.00 C ATOM 2177 CG ASN A 136 11.356 6.175 -1.716 1.00 0.00 C ATOM 2178 OD1 ASN A 136 11.267 6.992 -2.610 1.00 0.00 O ATOM 2179 ND2 ASN A 136 10.966 4.947 -1.914 1.00 0.00 N ATOM 2180 H ASN A 136 12.222 6.016 2.161 1.00 0.00 H ATOM 2181 HA ASN A 136 10.214 7.541 0.524 1.00 0.00 H ATOM 2182 1HB ASN A 136 12.403 7.530 -0.426 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.649 5.835 -0.042 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 11.040 4.287 -1.193 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 10.597 4.685 -2.782 1.00 0.00 H ATOM 2186 N ALA A 137 8.852 5.396 -0.086 1.00 0.00 N ATOM 2187 CA ALA A 137 8.008 4.167 -0.114 1.00 0.00 C ATOM 2188 C ALA A 137 7.518 3.855 -1.529 1.00 0.00 C ATOM 2189 O ALA A 137 6.662 4.529 -2.061 1.00 0.00 O ATOM 2190 CB ALA A 137 6.825 4.486 0.799 1.00 0.00 C ATOM 2191 H ALA A 137 8.585 6.198 -0.580 1.00 0.00 H ATOM 2192 HA ALA A 137 8.557 3.329 0.285 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.859 3.847 1.669 1.00 0.00 H ATOM 2194 2HB ALA A 137 5.903 4.318 0.263 1.00 0.00 H ATOM 2195 3HB ALA A 137 6.879 5.519 1.108 1.00 0.00 H ATOM 2196 N ILE A 138 8.036 2.817 -2.129 1.00 0.00 N ATOM 2197 CA ILE A 138 7.575 2.441 -3.498 1.00 0.00 C ATOM 2198 C ILE A 138 6.862 1.088 -3.434 1.00 0.00 C ATOM 2199 O ILE A 138 6.935 0.390 -2.445 1.00 0.00 O ATOM 2200 CB ILE A 138 8.835 2.338 -4.364 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.955 1.678 -3.572 1.00 0.00 C ATOM 2202 CG2 ILE A 138 9.287 3.733 -4.801 1.00 0.00 C ATOM 2203 CD1 ILE A 138 11.175 1.498 -4.480 1.00 0.00 C ATOM 2204 H ILE A 138 8.712 2.271 -1.670 1.00 0.00 H ATOM 2205 HA ILE A 138 6.915 3.195 -3.892 1.00 0.00 H ATOM 2206 HB ILE A 138 8.617 1.739 -5.234 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.218 2.304 -2.733 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.621 0.715 -3.220 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 8.621 4.476 -4.389 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 9.272 3.794 -5.879 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 10.291 3.914 -4.446 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.284 0.456 -4.739 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 12.060 1.836 -3.962 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 11.040 2.081 -5.380 1.00 0.00 H ATOM 2215 N VAL A 139 6.174 0.712 -4.476 1.00 0.00 N ATOM 2216 CA VAL A 139 5.453 -0.597 -4.467 1.00 0.00 C ATOM 2217 C VAL A 139 6.042 -1.539 -5.520 1.00 0.00 C ATOM 2218 O VAL A 139 6.349 -1.141 -6.626 1.00 0.00 O ATOM 2219 CB VAL A 139 4.002 -0.252 -4.808 1.00 0.00 C ATOM 2220 CG1 VAL A 139 3.126 -1.489 -4.612 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.509 0.865 -3.885 1.00 0.00 C ATOM 2222 H VAL A 139 6.128 1.290 -5.263 1.00 0.00 H ATOM 2223 HA VAL A 139 5.502 -1.053 -3.491 1.00 0.00 H ATOM 2224 HB VAL A 139 3.940 0.073 -5.835 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 2.086 -1.210 -4.699 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 3.305 -1.906 -3.632 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 3.365 -2.224 -5.365 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 2.673 1.370 -4.345 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 4.306 1.572 -3.715 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 3.197 0.443 -2.941 1.00 0.00 H ATOM 2231 N ARG A 140 6.203 -2.789 -5.179 1.00 0.00 N ATOM 2232 CA ARG A 140 6.772 -3.766 -6.149 1.00 0.00 C ATOM 2233 C ARG A 140 5.692 -4.759 -6.593 1.00 0.00 C ATOM 2234 O ARG A 140 5.744 -5.294 -7.683 1.00 0.00 O ATOM 2235 CB ARG A 140 7.881 -4.485 -5.377 1.00 0.00 C ATOM 2236 CG ARG A 140 9.085 -4.717 -6.293 1.00 0.00 C ATOM 2237 CD ARG A 140 10.035 -3.519 -6.203 1.00 0.00 C ATOM 2238 NE ARG A 140 9.337 -2.420 -6.928 1.00 0.00 N ATOM 2239 CZ ARG A 140 9.709 -2.096 -8.136 1.00 0.00 C ATOM 2240 NH1 ARG A 140 10.353 -2.960 -8.873 1.00 0.00 N ATOM 2241 NH2 ARG A 140 9.438 -0.909 -8.607 1.00 0.00 N ATOM 2242 H ARG A 140 5.949 -3.085 -4.279 1.00 0.00 H ATOM 2243 HA ARG A 140 7.188 -3.253 -7.002 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.182 -3.879 -4.535 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.512 -5.436 -5.022 1.00 0.00 H ATOM 2246 1HG ARG A 140 9.604 -5.613 -5.983 1.00 0.00 H ATOM 2247 2HG ARG A 140 8.747 -4.833 -7.312 1.00 0.00 H ATOM 2248 1HD ARG A 140 10.198 -3.249 -5.170 1.00 0.00 H ATOM 2249 2HD ARG A 140 10.971 -3.745 -6.687 1.00 0.00 H ATOM 2250 HE ARG A 140 8.600 -1.940 -6.497 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.562 -3.868 -8.512 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 10.637 -2.712 -9.799 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 8.944 -0.248 -8.041 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 9.723 -0.660 -9.532 1.00 0.00 H ATOM 2255 N GLU A 141 4.711 -5.011 -5.763 1.00 0.00 N ATOM 2256 CA GLU A 141 3.637 -5.968 -6.159 1.00 0.00 C ATOM 2257 C GLU A 141 2.272 -5.283 -6.069 1.00 0.00 C ATOM 2258 O GLU A 141 2.179 -4.092 -5.851 1.00 0.00 O ATOM 2259 CB GLU A 141 3.733 -7.119 -5.156 1.00 0.00 C ATOM 2260 CG GLU A 141 4.905 -8.029 -5.531 1.00 0.00 C ATOM 2261 CD GLU A 141 4.554 -9.481 -5.201 1.00 0.00 C ATOM 2262 OE1 GLU A 141 5.315 -10.356 -5.580 1.00 0.00 O ATOM 2263 OE2 GLU A 141 3.529 -9.696 -4.573 1.00 0.00 O ATOM 2264 H GLU A 141 4.677 -4.568 -4.885 1.00 0.00 H ATOM 2265 HA GLU A 141 3.809 -6.334 -7.158 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.887 -6.720 -4.164 1.00 0.00 H ATOM 2267 2HB GLU A 141 2.817 -7.690 -5.175 1.00 0.00 H ATOM 2268 1HG GLU A 141 5.107 -7.938 -6.588 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.781 -7.736 -4.971 1.00 0.00 H ATOM 2270 N CYS A 142 1.212 -6.023 -6.235 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.141 -5.403 -6.160 1.00 0.00 C ATOM 2272 C CYS A 142 -1.228 -6.471 -6.312 1.00 0.00 C ATOM 2273 O CYS A 142 -1.676 -6.765 -7.403 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.193 -4.412 -7.326 1.00 0.00 C ATOM 2275 SG CYS A 142 0.444 -5.201 -8.828 1.00 0.00 S ATOM 2276 H CYS A 142 1.305 -6.983 -6.412 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.260 -4.877 -5.226 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.215 -4.104 -7.489 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.409 -3.547 -7.090 1.00 0.00 H ATOM 2280 HG CYS A 142 -0.184 -5.875 -9.098 1.00 0.00 H ATOM 2281 N GLU A 143 -1.660 -7.047 -5.223 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.722 -8.090 -5.300 1.00 0.00 C ATOM 2283 C GLU A 143 -3.910 -7.691 -4.419 1.00 0.00 C ATOM 2284 O GLU A 143 -3.756 -7.484 -3.232 1.00 0.00 O ATOM 2285 CB GLU A 143 -2.072 -9.368 -4.765 1.00 0.00 C ATOM 2286 CG GLU A 143 -0.964 -9.820 -5.717 1.00 0.00 C ATOM 2287 CD GLU A 143 -1.179 -11.289 -6.089 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -1.322 -12.094 -5.184 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -1.193 -11.583 -7.274 1.00 0.00 O ATOM 2290 H GLU A 143 -1.287 -6.790 -4.353 1.00 0.00 H ATOM 2291 HA GLU A 143 -3.037 -8.233 -6.321 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.652 -9.175 -3.788 1.00 0.00 H ATOM 2293 2HB GLU A 143 -2.817 -10.145 -4.689 1.00 0.00 H ATOM 2294 1HG GLU A 143 -0.987 -9.213 -6.610 1.00 0.00 H ATOM 2295 2HG GLU A 143 -0.005 -9.711 -5.232 1.00 0.00 H ATOM 2296 N PRO A 144 -5.061 -7.597 -5.029 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.283 -7.221 -4.280 1.00 0.00 C ATOM 2298 C PRO A 144 -6.711 -8.353 -3.344 1.00 0.00 C ATOM 2299 O PRO A 144 -6.616 -9.520 -3.673 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.320 -6.987 -5.374 1.00 0.00 C ATOM 2301 CG PRO A 144 -6.839 -7.790 -6.540 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.333 -7.830 -6.451 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.123 -6.311 -3.724 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.291 -7.334 -5.049 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.360 -5.942 -5.633 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.241 -8.793 -6.488 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.136 -7.318 -7.463 1.00 0.00 H ATOM 2308 1HD PRO A 144 -4.962 -8.798 -6.760 1.00 0.00 H ATOM 2309 2HD PRO A 144 -4.895 -7.045 -7.048 1.00 0.00 H ATOM 2310 N VAL A 145 -7.178 -8.012 -2.177 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.612 -9.053 -1.201 1.00 0.00 C ATOM 2312 C VAL A 145 -9.003 -8.708 -0.660 1.00 0.00 C ATOM 2313 O VAL A 145 -9.178 -8.505 0.524 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.567 -8.997 -0.085 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -6.892 -10.047 0.979 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.179 -9.276 -0.669 1.00 0.00 C ATOM 2317 H VAL A 145 -7.240 -7.063 -1.938 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.614 -10.029 -1.661 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.577 -8.016 0.367 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -6.277 -10.920 0.821 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -7.935 -10.321 0.906 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -6.694 -9.638 1.958 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -4.441 -8.701 -0.132 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -5.165 -8.995 -1.712 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -4.953 -10.328 -0.577 1.00 0.00 H ATOM 2326 N PRO A 146 -9.944 -8.640 -1.563 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.340 -8.298 -1.194 1.00 0.00 C ATOM 2328 C PRO A 146 -12.053 -9.482 -0.527 1.00 0.00 C ATOM 2329 O PRO A 146 -13.171 -9.812 -0.868 1.00 0.00 O ATOM 2330 CB PRO A 146 -11.991 -7.963 -2.534 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.183 -8.693 -3.562 1.00 0.00 C ATOM 2332 CD PRO A 146 -9.793 -8.872 -3.005 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.361 -7.433 -0.552 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.016 -8.306 -2.548 1.00 0.00 H ATOM 2335 2HB PRO A 146 -11.946 -6.900 -2.718 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.629 -9.658 -3.761 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.136 -8.115 -4.472 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.437 -9.875 -3.194 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.118 -8.142 -3.429 1.00 0.00 H ATOM 2340 N HIS A 147 -11.428 -10.120 0.427 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.092 -11.268 1.106 1.00 0.00 C ATOM 2342 C HIS A 147 -12.336 -12.401 0.109 1.00 0.00 C ATOM 2343 O HIS A 147 -12.370 -12.192 -1.088 1.00 0.00 O ATOM 2344 CB HIS A 147 -13.418 -10.712 1.626 1.00 0.00 C ATOM 2345 CG HIS A 147 -13.741 -11.343 2.953 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -14.552 -12.462 3.060 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.368 -11.026 4.236 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -14.639 -12.775 4.367 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -13.936 -11.931 5.127 1.00 0.00 N ATOM 2350 H HIS A 147 -10.529 -9.844 0.697 1.00 0.00 H ATOM 2351 HA HIS A 147 -11.491 -11.618 1.931 1.00 0.00 H ATOM 2352 1HB HIS A 147 -13.336 -9.642 1.748 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.204 -10.936 0.921 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -14.984 -12.938 2.320 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -12.731 -10.198 4.512 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -15.208 -13.608 4.753 1.00 0.00 H ATOM 2357 N SER A 148 -12.491 -13.604 0.596 1.00 0.00 N ATOM 2358 CA SER A 148 -12.717 -14.771 -0.311 1.00 0.00 C ATOM 2359 C SER A 148 -11.415 -15.139 -1.032 1.00 0.00 C ATOM 2360 O SER A 148 -11.351 -16.111 -1.758 1.00 0.00 O ATOM 2361 CB SER A 148 -13.781 -14.320 -1.317 1.00 0.00 C ATOM 2362 OG SER A 148 -14.873 -15.230 -1.285 1.00 0.00 O ATOM 2363 H SER A 148 -12.447 -13.745 1.565 1.00 0.00 H ATOM 2364 HA SER A 148 -13.081 -15.615 0.252 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.132 -13.336 -1.057 1.00 0.00 H ATOM 2366 2HB SER A 148 -13.348 -14.295 -2.309 1.00 0.00 H ATOM 2367 HG SER A 148 -14.551 -16.070 -0.952 1.00 0.00 H ATOM 2368 N GLN A 149 -10.374 -14.371 -0.837 1.00 0.00 N ATOM 2369 CA GLN A 149 -9.081 -14.682 -1.511 1.00 0.00 C ATOM 2370 C GLN A 149 -7.929 -14.636 -0.500 1.00 0.00 C ATOM 2371 O GLN A 149 -6.811 -15.004 -0.805 1.00 0.00 O ATOM 2372 CB GLN A 149 -8.915 -13.585 -2.561 1.00 0.00 C ATOM 2373 CG GLN A 149 -9.963 -13.769 -3.660 1.00 0.00 C ATOM 2374 CD GLN A 149 -9.620 -15.007 -4.491 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -9.642 -16.113 -3.991 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -9.300 -14.865 -5.749 1.00 0.00 N ATOM 2377 H GLN A 149 -10.442 -13.592 -0.249 1.00 0.00 H ATOM 2378 HA GLN A 149 -9.127 -15.647 -1.990 1.00 0.00 H ATOM 2379 1HB GLN A 149 -9.044 -12.619 -2.096 1.00 0.00 H ATOM 2380 2HB GLN A 149 -7.928 -13.648 -2.994 1.00 0.00 H ATOM 2381 1HG GLN A 149 -10.938 -13.894 -3.210 1.00 0.00 H ATOM 2382 2HG GLN A 149 -9.970 -12.899 -4.300 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -9.281 -13.972 -6.151 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -9.081 -15.651 -6.291 1.00 0.00 H ATOM 2385 N ILE A 150 -8.194 -14.189 0.698 1.00 0.00 N ATOM 2386 CA ILE A 150 -7.126 -14.116 1.730 1.00 0.00 C ATOM 2387 C ILE A 150 -6.438 -15.475 1.878 1.00 0.00 C ATOM 2388 O ILE A 150 -5.231 -15.568 1.972 1.00 0.00 O ATOM 2389 CB ILE A 150 -7.870 -13.744 3.012 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -6.904 -13.777 4.190 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -8.997 -14.745 3.263 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -6.877 -12.405 4.869 1.00 0.00 C ATOM 2393 H ILE A 150 -9.098 -13.900 0.922 1.00 0.00 H ATOM 2394 HA ILE A 150 -6.407 -13.351 1.481 1.00 0.00 H ATOM 2395 HB ILE A 150 -8.286 -12.753 2.911 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -7.230 -14.524 4.898 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -5.917 -14.023 3.834 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -8.610 -15.590 3.812 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -9.400 -15.081 2.321 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -9.779 -14.270 3.839 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -6.769 -11.635 4.120 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -6.045 -12.358 5.555 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -7.799 -12.252 5.411 1.00 0.00 H ATOM 2404 N SER A 151 -7.205 -16.527 1.901 1.00 0.00 N ATOM 2405 CA SER A 151 -6.609 -17.887 2.046 1.00 0.00 C ATOM 2406 C SER A 151 -5.918 -18.312 0.749 1.00 0.00 C ATOM 2407 O SER A 151 -5.303 -19.359 0.678 1.00 0.00 O ATOM 2408 CB SER A 151 -7.795 -18.802 2.349 1.00 0.00 C ATOM 2409 OG SER A 151 -7.733 -19.216 3.708 1.00 0.00 O ATOM 2410 H SER A 151 -8.174 -16.423 1.827 1.00 0.00 H ATOM 2411 HA SER A 151 -5.911 -17.904 2.866 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.715 -18.269 2.183 1.00 0.00 H ATOM 2413 2HB SER A 151 -7.757 -19.664 1.698 1.00 0.00 H ATOM 2414 HG SER A 151 -8.535 -18.920 4.145 1.00 0.00 H ATOM 2415 N SER A 152 -5.991 -17.505 -0.270 1.00 0.00 N ATOM 2416 CA SER A 152 -5.316 -17.858 -1.549 1.00 0.00 C ATOM 2417 C SER A 152 -4.158 -16.894 -1.752 1.00 0.00 C ATOM 2418 O SER A 152 -3.068 -17.265 -2.138 1.00 0.00 O ATOM 2419 CB SER A 152 -6.376 -17.664 -2.632 1.00 0.00 C ATOM 2420 OG SER A 152 -6.668 -16.279 -2.758 1.00 0.00 O ATOM 2421 H SER A 152 -6.474 -16.651 -0.190 1.00 0.00 H ATOM 2422 HA SER A 152 -4.970 -18.879 -1.534 1.00 0.00 H ATOM 2423 1HB SER A 152 -6.005 -18.034 -3.571 1.00 0.00 H ATOM 2424 2HB SER A 152 -7.270 -18.208 -2.358 1.00 0.00 H ATOM 2425 HG SER A 152 -7.557 -16.195 -3.109 1.00 0.00 H ATOM 2426 N ILE A 153 -4.402 -15.654 -1.461 1.00 0.00 N ATOM 2427 CA ILE A 153 -3.349 -14.618 -1.586 1.00 0.00 C ATOM 2428 C ILE A 153 -2.533 -14.580 -0.295 1.00 0.00 C ATOM 2429 O ILE A 153 -1.370 -14.230 -0.284 1.00 0.00 O ATOM 2430 CB ILE A 153 -4.135 -13.326 -1.763 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -4.989 -13.439 -3.024 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -3.176 -12.139 -1.890 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -5.525 -12.061 -3.413 1.00 0.00 C ATOM 2434 H ILE A 153 -5.291 -15.402 -1.136 1.00 0.00 H ATOM 2435 HA ILE A 153 -2.720 -14.801 -2.442 1.00 0.00 H ATOM 2436 HB ILE A 153 -4.780 -13.187 -0.905 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -4.388 -13.835 -3.829 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -5.817 -14.105 -2.832 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -2.509 -12.122 -1.041 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -3.743 -11.220 -1.921 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -2.600 -12.237 -2.798 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -6.140 -11.674 -2.615 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -6.115 -12.145 -4.314 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -4.697 -11.389 -3.588 1.00 0.00 H ATOM 2445 N ALA A 154 -3.150 -14.948 0.795 1.00 0.00 N ATOM 2446 CA ALA A 154 -2.433 -14.951 2.103 1.00 0.00 C ATOM 2447 C ALA A 154 -2.614 -16.307 2.788 1.00 0.00 C ATOM 2448 O ALA A 154 -3.180 -17.223 2.225 1.00 0.00 O ATOM 2449 CB ALA A 154 -3.094 -13.840 2.919 1.00 0.00 C ATOM 2450 H ALA A 154 -4.091 -15.230 0.751 1.00 0.00 H ATOM 2451 HA ALA A 154 -1.386 -14.733 1.959 1.00 0.00 H ATOM 2452 1HB ALA A 154 -4.144 -14.062 3.047 1.00 0.00 H ATOM 2453 2HB ALA A 154 -2.986 -12.898 2.401 1.00 0.00 H ATOM 2454 3HB ALA A 154 -2.619 -13.774 3.888 1.00 0.00 H ATOM 2455 N SER A 155 -2.141 -16.450 3.997 1.00 0.00 N ATOM 2456 CA SER A 155 -2.295 -17.756 4.702 1.00 0.00 C ATOM 2457 C SER A 155 -1.471 -17.783 5.994 1.00 0.00 C ATOM 2458 O SER A 155 -1.993 -18.061 7.055 1.00 0.00 O ATOM 2459 CB SER A 155 -1.766 -18.802 3.720 1.00 0.00 C ATOM 2460 OG SER A 155 -2.861 -19.492 3.131 1.00 0.00 O ATOM 2461 H SER A 155 -1.688 -15.701 4.440 1.00 0.00 H ATOM 2462 HA SER A 155 -3.336 -17.947 4.914 1.00 0.00 H ATOM 2463 1HB SER A 155 -1.196 -18.316 2.947 1.00 0.00 H ATOM 2464 2HB SER A 155 -1.129 -19.499 4.250 1.00 0.00 H ATOM 2465 HG SER A 155 -3.502 -19.678 3.821 1.00 0.00 H ATOM 2466 N PRO A 156 -0.200 -17.513 5.855 1.00 0.00 N ATOM 2467 CA PRO A 156 0.717 -17.530 7.024 1.00 0.00 C ATOM 2468 C PRO A 156 0.497 -16.317 7.936 1.00 0.00 C ATOM 2469 O PRO A 156 1.049 -15.258 7.715 1.00 0.00 O ATOM 2470 CB PRO A 156 2.104 -17.475 6.391 1.00 0.00 C ATOM 2471 CG PRO A 156 1.897 -16.827 5.060 1.00 0.00 C ATOM 2472 CD PRO A 156 0.500 -17.172 4.611 1.00 0.00 C ATOM 2473 HA PRO A 156 0.605 -18.446 7.579 1.00 0.00 H ATOM 2474 1HB PRO A 156 2.770 -16.880 7.002 1.00 0.00 H ATOM 2475 2HB PRO A 156 2.497 -18.470 6.259 1.00 0.00 H ATOM 2476 1HG PRO A 156 2.003 -15.755 5.154 1.00 0.00 H ATOM 2477 2HG PRO A 156 2.612 -17.208 4.349 1.00 0.00 H ATOM 2478 1HD PRO A 156 0.039 -16.319 4.131 1.00 0.00 H ATOM 2479 2HD PRO A 156 0.514 -18.021 3.946 1.00 0.00 H ATOM 2480 N SER A 157 -0.283 -16.478 8.975 1.00 0.00 N ATOM 2481 CA SER A 157 -0.524 -15.353 9.935 1.00 0.00 C ATOM 2482 C SER A 157 -1.231 -14.165 9.269 1.00 0.00 C ATOM 2483 O SER A 157 -2.244 -13.696 9.747 1.00 0.00 O ATOM 2484 CB SER A 157 0.865 -14.941 10.419 1.00 0.00 C ATOM 2485 OG SER A 157 1.566 -16.094 10.868 1.00 0.00 O ATOM 2486 H SER A 157 -0.697 -17.351 9.137 1.00 0.00 H ATOM 2487 HA SER A 157 -1.106 -15.704 10.773 1.00 0.00 H ATOM 2488 1HB SER A 157 1.412 -14.486 9.611 1.00 0.00 H ATOM 2489 2HB SER A 157 0.766 -14.230 11.228 1.00 0.00 H ATOM 2490 HG SER A 157 1.957 -15.888 11.721 1.00 0.00 H ATOM 2491 N GLN A 158 -0.705 -13.660 8.188 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.355 -12.490 7.531 1.00 0.00 C ATOM 2493 C GLN A 158 -2.841 -12.767 7.290 1.00 0.00 C ATOM 2494 O GLN A 158 -3.639 -11.858 7.182 1.00 0.00 O ATOM 2495 CB GLN A 158 -0.618 -12.314 6.202 1.00 0.00 C ATOM 2496 CG GLN A 158 -0.577 -13.647 5.455 1.00 0.00 C ATOM 2497 CD GLN A 158 -0.130 -13.407 4.012 1.00 0.00 C ATOM 2498 OE1 GLN A 158 0.821 -14.006 3.549 1.00 0.00 O ATOM 2499 NE2 GLN A 158 -0.781 -12.547 3.278 1.00 0.00 N ATOM 2500 H GLN A 158 0.121 -14.034 7.819 1.00 0.00 H ATOM 2501 HA GLN A 158 -1.232 -11.606 8.137 1.00 0.00 H ATOM 2502 1HB GLN A 158 -1.135 -11.580 5.601 1.00 0.00 H ATOM 2503 2HB GLN A 158 0.390 -11.978 6.392 1.00 0.00 H ATOM 2504 1HG GLN A 158 0.120 -14.314 5.943 1.00 0.00 H ATOM 2505 2HG GLN A 158 -1.561 -14.092 5.455 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 -1.547 -12.065 3.654 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 -0.507 -12.386 2.351 1.00 0.00 H ATOM 2508 N CYS A 159 -3.223 -14.012 7.213 1.00 0.00 N ATOM 2509 CA CYS A 159 -4.662 -14.329 6.984 1.00 0.00 C ATOM 2510 C CYS A 159 -5.489 -13.942 8.212 1.00 0.00 C ATOM 2511 O CYS A 159 -6.588 -13.440 8.097 1.00 0.00 O ATOM 2512 CB CYS A 159 -4.711 -15.839 6.743 1.00 0.00 C ATOM 2513 SG CYS A 159 -4.386 -16.719 8.292 1.00 0.00 S ATOM 2514 H CYS A 159 -2.569 -14.734 7.306 1.00 0.00 H ATOM 2515 HA CYS A 159 -5.024 -13.806 6.115 1.00 0.00 H ATOM 2516 1HB CYS A 159 -5.688 -16.111 6.375 1.00 0.00 H ATOM 2517 2HB CYS A 159 -3.963 -16.110 6.014 1.00 0.00 H ATOM 2518 HG CYS A 159 -3.667 -16.270 8.744 1.00 0.00 H ATOM 2519 N GLU A 160 -4.964 -14.156 9.389 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.722 -13.781 10.616 1.00 0.00 C ATOM 2521 C GLU A 160 -5.550 -12.283 10.876 1.00 0.00 C ATOM 2522 O GLU A 160 -6.490 -11.580 11.187 1.00 0.00 O ATOM 2523 CB GLU A 160 -5.112 -14.633 11.744 1.00 0.00 C ATOM 2524 CG GLU A 160 -4.011 -13.861 12.482 1.00 0.00 C ATOM 2525 CD GLU A 160 -3.450 -14.727 13.612 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -4.213 -15.080 14.495 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -2.267 -15.024 13.573 1.00 0.00 O ATOM 2528 H GLU A 160 -4.070 -14.549 9.465 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.769 -14.021 10.496 1.00 0.00 H ATOM 2530 1HB GLU A 160 -5.887 -14.902 12.444 1.00 0.00 H ATOM 2531 2HB GLU A 160 -4.691 -15.532 11.320 1.00 0.00 H ATOM 2532 1HG GLU A 160 -3.219 -13.612 11.792 1.00 0.00 H ATOM 2533 2HG GLU A 160 -4.425 -12.953 12.900 1.00 0.00 H ATOM 2534 N HIS A 161 -4.350 -11.792 10.734 1.00 0.00 N ATOM 2535 CA HIS A 161 -4.111 -10.340 10.953 1.00 0.00 C ATOM 2536 C HIS A 161 -5.082 -9.539 10.087 1.00 0.00 C ATOM 2537 O HIS A 161 -5.562 -8.492 10.477 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.667 -10.103 10.514 1.00 0.00 C ATOM 2539 CG HIS A 161 -2.341 -8.640 10.631 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -2.520 -7.934 11.810 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -1.848 -7.736 9.724 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -2.141 -6.664 11.583 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -1.723 -6.489 10.327 1.00 0.00 N ATOM 2544 H HIS A 161 -3.609 -12.376 10.471 1.00 0.00 H ATOM 2545 HA HIS A 161 -4.231 -10.087 11.995 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.001 -10.672 11.145 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.547 -10.417 9.488 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -2.859 -8.295 12.656 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -1.596 -7.959 8.698 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -2.174 -5.881 12.326 1.00 0.00 H ATOM 2551 N LEU A 162 -5.389 -10.034 8.917 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.341 -9.313 8.033 1.00 0.00 C ATOM 2553 C LEU A 162 -7.753 -9.434 8.606 1.00 0.00 C ATOM 2554 O LEU A 162 -8.503 -8.478 8.649 1.00 0.00 O ATOM 2555 CB LEU A 162 -6.241 -10.025 6.685 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.591 -9.093 5.663 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -4.687 -9.907 4.736 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.678 -8.405 4.837 1.00 0.00 C ATOM 2559 H LEU A 162 -5.001 -10.887 8.625 1.00 0.00 H ATOM 2560 HA LEU A 162 -6.057 -8.278 7.931 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.641 -10.917 6.793 1.00 0.00 H ATOM 2562 2HB LEU A 162 -7.229 -10.294 6.348 1.00 0.00 H ATOM 2563 HG LEU A 162 -5.001 -8.349 6.179 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -4.370 -10.808 5.241 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -3.821 -9.319 4.470 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -5.233 -10.171 3.841 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -7.069 -7.561 5.387 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -7.476 -9.106 4.637 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -6.259 -8.063 3.902 1.00 0.00 H ATOM 2570 N ARG A 163 -8.114 -10.603 9.061 1.00 0.00 N ATOM 2571 CA ARG A 163 -9.469 -10.789 9.649 1.00 0.00 C ATOM 2572 C ARG A 163 -9.609 -9.909 10.893 1.00 0.00 C ATOM 2573 O ARG A 163 -10.639 -9.311 11.136 1.00 0.00 O ATOM 2574 CB ARG A 163 -9.531 -12.269 10.030 1.00 0.00 C ATOM 2575 CG ARG A 163 -10.037 -13.084 8.841 1.00 0.00 C ATOM 2576 CD ARG A 163 -10.086 -14.566 9.221 1.00 0.00 C ATOM 2577 NE ARG A 163 -10.374 -15.279 7.945 1.00 0.00 N ATOM 2578 CZ ARG A 163 -9.963 -16.506 7.775 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -9.694 -17.254 8.810 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -9.822 -16.983 6.568 1.00 0.00 N ATOM 2581 H ARG A 163 -7.490 -11.357 9.024 1.00 0.00 H ATOM 2582 HA ARG A 163 -10.234 -10.557 8.925 1.00 0.00 H ATOM 2583 1HB ARG A 163 -8.544 -12.610 10.306 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.203 -12.399 10.865 1.00 0.00 H ATOM 2585 1HG ARG A 163 -11.026 -12.747 8.569 1.00 0.00 H ATOM 2586 2HG ARG A 163 -9.369 -12.951 8.004 1.00 0.00 H ATOM 2587 1HD ARG A 163 -9.133 -14.882 9.625 1.00 0.00 H ATOM 2588 2HD ARG A 163 -10.877 -14.748 9.933 1.00 0.00 H ATOM 2589 HE ARG A 163 -10.871 -14.827 7.233 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -9.806 -16.887 9.733 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -9.379 -18.194 8.679 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -10.030 -16.409 5.776 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -9.507 -17.923 6.437 1.00 0.00 H ATOM 2594 N LEU A 164 -8.571 -9.827 11.681 1.00 0.00 N ATOM 2595 CA LEU A 164 -8.619 -8.994 12.908 1.00 0.00 C ATOM 2596 C LEU A 164 -8.755 -7.515 12.539 1.00 0.00 C ATOM 2597 O LEU A 164 -9.264 -6.719 13.303 1.00 0.00 O ATOM 2598 CB LEU A 164 -7.278 -9.261 13.590 1.00 0.00 C ATOM 2599 CG LEU A 164 -7.462 -10.295 14.700 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -6.133 -10.503 15.431 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -8.515 -9.799 15.689 1.00 0.00 C ATOM 2602 H LEU A 164 -7.751 -10.313 11.465 1.00 0.00 H ATOM 2603 HA LEU A 164 -9.428 -9.302 13.548 1.00 0.00 H ATOM 2604 1HB LEU A 164 -6.575 -9.636 12.860 1.00 0.00 H ATOM 2605 2HB LEU A 164 -6.903 -8.347 14.008 1.00 0.00 H ATOM 2606 HG LEU A 164 -7.783 -11.233 14.268 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -6.315 -10.996 16.375 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -5.666 -9.547 15.608 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -5.482 -11.116 14.825 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -9.489 -10.152 15.383 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -8.511 -8.721 15.707 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -8.288 -10.177 16.675 1.00 0.00 H ATOM 2613 N PHE A 165 -8.310 -7.140 11.370 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.423 -5.717 10.958 1.00 0.00 C ATOM 2615 C PHE A 165 -9.898 -5.365 10.747 1.00 0.00 C ATOM 2616 O PHE A 165 -10.374 -4.345 11.205 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.633 -5.631 9.649 1.00 0.00 C ATOM 2618 CG PHE A 165 -8.105 -4.452 8.835 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -9.293 -4.545 8.106 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -7.351 -3.273 8.803 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -9.734 -3.458 7.344 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -7.792 -2.184 8.041 1.00 0.00 C ATOM 2623 CZ PHE A 165 -8.982 -2.277 7.311 1.00 0.00 C ATOM 2624 H PHE A 165 -7.909 -7.794 10.763 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.982 -5.072 11.702 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.582 -5.513 9.873 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.779 -6.539 9.083 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -9.871 -5.458 8.135 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -6.434 -3.203 9.368 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -10.653 -3.529 6.781 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -7.212 -1.273 8.016 1.00 0.00 H ATOM 2632 HZ PHE A 165 -9.321 -1.437 6.721 1.00 0.00 H ATOM 2633 N TYR A 166 -10.628 -6.211 10.073 1.00 0.00 N ATOM 2634 CA TYR A 166 -12.075 -5.929 9.853 1.00 0.00 C ATOM 2635 C TYR A 166 -12.764 -5.736 11.202 1.00 0.00 C ATOM 2636 O TYR A 166 -13.610 -4.878 11.365 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.623 -7.169 9.146 1.00 0.00 C ATOM 2638 CG TYR A 166 -12.191 -7.157 7.699 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -12.782 -6.261 6.799 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.201 -8.043 7.256 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -12.381 -6.249 5.457 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.801 -8.032 5.916 1.00 0.00 C ATOM 2643 CZ TYR A 166 -11.391 -7.135 5.015 1.00 0.00 C ATOM 2644 OH TYR A 166 -10.993 -7.123 3.693 1.00 0.00 O ATOM 2645 H TYR A 166 -10.229 -7.035 9.722 1.00 0.00 H ATOM 2646 HA TYR A 166 -12.201 -5.058 9.230 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.240 -8.058 9.627 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.701 -7.167 9.199 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -13.547 -5.579 7.141 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -10.746 -8.734 7.950 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -12.837 -5.558 4.764 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.037 -8.715 5.576 1.00 0.00 H ATOM 2653 HH TYR A 166 -11.751 -6.880 3.158 1.00 0.00 H ATOM 2654 N GLN A 167 -12.402 -6.529 12.176 1.00 0.00 N ATOM 2655 CA GLN A 167 -13.028 -6.392 13.523 1.00 0.00 C ATOM 2656 C GLN A 167 -12.767 -4.988 14.074 1.00 0.00 C ATOM 2657 O GLN A 167 -13.632 -4.367 14.659 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.338 -7.446 14.394 1.00 0.00 C ATOM 2659 CG GLN A 167 -12.562 -8.836 13.794 1.00 0.00 C ATOM 2660 CD GLN A 167 -14.025 -9.240 13.977 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -14.866 -8.903 13.168 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -14.367 -9.954 15.014 1.00 0.00 N ATOM 2663 H GLN A 167 -11.714 -7.211 12.023 1.00 0.00 H ATOM 2664 HA GLN A 167 -14.086 -6.589 13.471 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.278 -7.239 14.436 1.00 0.00 H ATOM 2666 2HB GLN A 167 -12.750 -7.416 15.390 1.00 0.00 H ATOM 2667 1HG GLN A 167 -12.321 -8.818 12.741 1.00 0.00 H ATOM 2668 2HG GLN A 167 -11.928 -9.551 14.296 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -13.689 -10.226 15.666 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -15.303 -10.216 15.140 1.00 0.00 H ATOM 2671 N ARG A 168 -11.579 -4.484 13.887 1.00 0.00 N ATOM 2672 CA ARG A 168 -11.258 -3.119 14.393 1.00 0.00 C ATOM 2673 C ARG A 168 -11.858 -2.060 13.465 1.00 0.00 C ATOM 2674 O ARG A 168 -12.222 -0.982 13.891 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.731 -3.043 14.379 1.00 0.00 C ATOM 2676 CG ARG A 168 -9.226 -2.649 15.767 1.00 0.00 C ATOM 2677 CD ARG A 168 -9.534 -3.774 16.759 1.00 0.00 C ATOM 2678 NE ARG A 168 -9.270 -3.186 18.100 1.00 0.00 N ATOM 2679 CZ ARG A 168 -10.123 -2.347 18.623 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -11.123 -2.790 19.336 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -9.973 -1.065 18.435 1.00 0.00 N ATOM 2682 H ARG A 168 -10.897 -5.002 13.409 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.627 -2.993 15.399 1.00 0.00 H ATOM 2684 1HB ARG A 168 -9.326 -4.008 14.109 1.00 0.00 H ATOM 2685 2HB ARG A 168 -9.413 -2.304 13.659 1.00 0.00 H ATOM 2686 1HG ARG A 168 -8.159 -2.483 15.728 1.00 0.00 H ATOM 2687 2HG ARG A 168 -9.721 -1.744 16.087 1.00 0.00 H ATOM 2688 1HD ARG A 168 -10.569 -4.075 16.674 1.00 0.00 H ATOM 2689 2HD ARG A 168 -8.881 -4.616 16.590 1.00 0.00 H ATOM 2690 HE ARG A 168 -8.458 -3.427 18.591 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -11.235 -3.773 19.485 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -11.778 -2.147 19.734 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -9.204 -0.727 17.891 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -10.627 -0.421 18.831 1.00 0.00 H ATOM 2695 N ALA A 169 -11.964 -2.360 12.199 1.00 0.00 N ATOM 2696 CA ALA A 169 -12.543 -1.372 11.245 1.00 0.00 C ATOM 2697 C ALA A 169 -14.032 -1.175 11.536 1.00 0.00 C ATOM 2698 O ALA A 169 -14.588 -0.122 11.294 1.00 0.00 O ATOM 2699 CB ALA A 169 -12.342 -1.990 9.861 1.00 0.00 C ATOM 2700 H ALA A 169 -11.666 -3.236 11.876 1.00 0.00 H ATOM 2701 HA ALA A 169 -12.016 -0.433 11.310 1.00 0.00 H ATOM 2702 1HB ALA A 169 -12.425 -1.221 9.107 1.00 0.00 H ATOM 2703 2HB ALA A 169 -13.099 -2.742 9.690 1.00 0.00 H ATOM 2704 3HB ALA A 169 -11.363 -2.443 9.806 1.00 0.00 H ATOM 2705 N PHE A 170 -14.680 -2.180 12.058 1.00 0.00 N ATOM 2706 CA PHE A 170 -16.132 -2.053 12.368 1.00 0.00 C ATOM 2707 C PHE A 170 -16.366 -0.872 13.313 1.00 0.00 C ATOM 2708 O PHE A 170 -17.465 -0.368 13.433 1.00 0.00 O ATOM 2709 CB PHE A 170 -16.507 -3.370 13.050 1.00 0.00 C ATOM 2710 CG PHE A 170 -17.205 -4.269 12.059 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -18.465 -4.797 12.361 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -16.592 -4.575 10.838 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -19.113 -5.629 11.442 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -17.240 -5.407 9.918 1.00 0.00 C ATOM 2715 CZ PHE A 170 -18.502 -5.934 10.220 1.00 0.00 C ATOM 2716 H PHE A 170 -14.211 -3.019 12.246 1.00 0.00 H ATOM 2717 HA PHE A 170 -16.703 -1.931 11.462 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.611 -3.856 13.411 1.00 0.00 H ATOM 2719 2HB PHE A 170 -17.167 -3.171 13.881 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -18.937 -4.561 13.304 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -15.619 -4.168 10.605 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -20.087 -6.035 11.676 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -16.768 -5.642 8.976 1.00 0.00 H ATOM 2724 HZ PHE A 170 -19.002 -6.577 9.511 1.00 0.00 H ATOM 2725 N LYS A 171 -15.340 -0.428 13.985 1.00 0.00 N ATOM 2726 CA LYS A 171 -15.500 0.720 14.925 1.00 0.00 C ATOM 2727 C LYS A 171 -14.807 1.967 14.367 1.00 0.00 C ATOM 2728 O LYS A 171 -15.307 3.069 14.475 1.00 0.00 O ATOM 2729 CB LYS A 171 -14.822 0.267 16.219 1.00 0.00 C ATOM 2730 CG LYS A 171 -15.379 -1.094 16.639 1.00 0.00 C ATOM 2731 CD LYS A 171 -16.750 -0.903 17.291 1.00 0.00 C ATOM 2732 CE LYS A 171 -16.569 -0.577 18.775 1.00 0.00 C ATOM 2733 NZ LYS A 171 -17.923 -0.738 19.374 1.00 0.00 N ATOM 2734 H LYS A 171 -14.463 -0.850 13.874 1.00 0.00 H ATOM 2735 HA LYS A 171 -16.545 0.916 15.106 1.00 0.00 H ATOM 2736 1HB LYS A 171 -13.757 0.186 16.056 1.00 0.00 H ATOM 2737 2HB LYS A 171 -15.014 0.989 16.998 1.00 0.00 H ATOM 2738 1HG LYS A 171 -15.477 -1.728 15.769 1.00 0.00 H ATOM 2739 2HG LYS A 171 -14.707 -1.556 17.348 1.00 0.00 H ATOM 2740 1HD LYS A 171 -17.270 -0.090 16.804 1.00 0.00 H ATOM 2741 2HD LYS A 171 -17.326 -1.811 17.192 1.00 0.00 H ATOM 2742 1HE LYS A 171 -15.870 -1.267 19.228 1.00 0.00 H ATOM 2743 2HE LYS A 171 -16.228 0.439 18.899 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -18.451 0.151 19.279 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -17.829 -0.981 20.381 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -18.433 -1.497 18.880 1.00 0.00 H ATOM 2747 N ARG A 172 -13.655 1.802 13.777 1.00 0.00 N ATOM 2748 CA ARG A 172 -12.922 2.977 13.218 1.00 0.00 C ATOM 2749 C ARG A 172 -13.652 3.536 11.993 1.00 0.00 C ATOM 2750 O ARG A 172 -13.655 4.727 11.752 1.00 0.00 O ATOM 2751 CB ARG A 172 -11.552 2.430 12.815 1.00 0.00 C ATOM 2752 CG ARG A 172 -10.715 2.163 14.068 1.00 0.00 C ATOM 2753 CD ARG A 172 -9.696 3.291 14.255 1.00 0.00 C ATOM 2754 NE ARG A 172 -9.720 3.590 15.713 1.00 0.00 N ATOM 2755 CZ ARG A 172 -8.931 4.506 16.207 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -7.699 4.209 16.521 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -9.372 5.720 16.383 1.00 0.00 N ATOM 2758 H ARG A 172 -13.267 0.905 13.703 1.00 0.00 H ATOM 2759 HA ARG A 172 -12.807 3.741 13.971 1.00 0.00 H ATOM 2760 1HB ARG A 172 -11.682 1.508 12.267 1.00 0.00 H ATOM 2761 2HB ARG A 172 -11.045 3.151 12.192 1.00 0.00 H ATOM 2762 1HG ARG A 172 -11.364 2.115 14.931 1.00 0.00 H ATOM 2763 2HG ARG A 172 -10.193 1.225 13.958 1.00 0.00 H ATOM 2764 1HD ARG A 172 -8.713 2.961 13.952 1.00 0.00 H ATOM 2765 2HD ARG A 172 -9.992 4.164 13.694 1.00 0.00 H ATOM 2766 HE ARG A 172 -10.329 3.098 16.305 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -7.358 3.280 16.384 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -7.097 4.912 16.898 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -10.314 5.949 16.141 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -8.767 6.421 16.760 1.00 0.00 H ATOM 2771 N ILE A 173 -14.262 2.688 11.212 1.00 0.00 N ATOM 2772 CA ILE A 173 -14.978 3.178 9.999 1.00 0.00 C ATOM 2773 C ILE A 173 -16.189 4.029 10.397 1.00 0.00 C ATOM 2774 O ILE A 173 -16.431 5.079 9.837 1.00 0.00 O ATOM 2775 CB ILE A 173 -15.428 1.913 9.267 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -14.198 1.118 8.825 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -16.250 2.299 8.035 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -14.644 -0.172 8.133 1.00 0.00 C ATOM 2779 H ILE A 173 -14.242 1.730 11.418 1.00 0.00 H ATOM 2780 HA ILE A 173 -14.310 3.746 9.372 1.00 0.00 H ATOM 2781 HB ILE A 173 -16.032 1.310 9.929 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -13.614 1.712 8.137 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -13.599 0.872 9.689 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -16.925 1.495 7.788 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -15.586 2.481 7.202 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -16.816 3.193 8.246 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -14.118 -0.279 7.197 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -15.706 -0.131 7.946 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -14.422 -1.018 8.769 1.00 0.00 H ATOM 2790 N GLY A 174 -16.952 3.584 11.356 1.00 0.00 N ATOM 2791 CA GLY A 174 -18.146 4.368 11.780 1.00 0.00 C ATOM 2792 C GLY A 174 -19.387 3.811 11.080 1.00 0.00 C ATOM 2793 O GLY A 174 -19.562 3.966 9.888 1.00 0.00 O ATOM 2794 H GLY A 174 -16.743 2.732 11.795 1.00 0.00 H ATOM 2795 1HA GLY A 174 -18.268 4.292 12.851 1.00 0.00 H ATOM 2796 2HA GLY A 174 -18.016 5.403 11.502 1.00 0.00 H ATOM 2797 N GLU A 175 -20.245 3.151 11.810 1.00 0.00 N ATOM 2798 CA GLU A 175 -21.470 2.572 11.185 1.00 0.00 C ATOM 2799 C GLU A 175 -22.190 3.618 10.330 1.00 0.00 C ATOM 2800 O GLU A 175 -22.856 3.291 9.367 1.00 0.00 O ATOM 2801 CB GLU A 175 -22.352 2.148 12.360 1.00 0.00 C ATOM 2802 CG GLU A 175 -22.466 3.300 13.362 1.00 0.00 C ATOM 2803 CD GLU A 175 -23.617 3.021 14.332 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -23.354 2.466 15.386 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -24.741 3.366 14.005 1.00 0.00 O ATOM 2806 H GLU A 175 -20.079 3.030 12.768 1.00 0.00 H ATOM 2807 HA GLU A 175 -21.216 1.709 10.589 1.00 0.00 H ATOM 2808 1HB GLU A 175 -23.335 1.889 11.995 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.913 1.293 12.849 1.00 0.00 H ATOM 2810 1HG GLU A 175 -21.543 3.390 13.914 1.00 0.00 H ATOM 2811 2HG GLU A 175 -22.662 4.222 12.833 1.00 0.00 H ATOM 2812 N SER A 176 -22.072 4.871 10.672 1.00 0.00 N ATOM 2813 CA SER A 176 -22.765 5.927 9.876 1.00 0.00 C ATOM 2814 C SER A 176 -22.193 5.992 8.457 1.00 0.00 C ATOM 2815 O SER A 176 -22.912 5.872 7.483 1.00 0.00 O ATOM 2816 CB SER A 176 -22.486 7.230 10.619 1.00 0.00 C ATOM 2817 OG SER A 176 -22.507 8.309 9.694 1.00 0.00 O ATOM 2818 H SER A 176 -21.537 5.118 11.455 1.00 0.00 H ATOM 2819 HA SER A 176 -23.826 5.740 9.848 1.00 0.00 H ATOM 2820 1HB SER A 176 -23.244 7.390 11.368 1.00 0.00 H ATOM 2821 2HB SER A 176 -21.517 7.171 11.097 1.00 0.00 H ATOM 2822 HG SER A 176 -21.731 8.850 9.853 1.00 0.00 H ATOM 2823 N ALA A 177 -20.908 6.177 8.331 1.00 0.00 N ATOM 2824 CA ALA A 177 -20.295 6.248 6.974 1.00 0.00 C ATOM 2825 C ALA A 177 -20.708 5.024 6.152 1.00 0.00 C ATOM 2826 O ALA A 177 -21.100 5.132 5.004 1.00 0.00 O ATOM 2827 CB ALA A 177 -18.787 6.249 7.221 1.00 0.00 C ATOM 2828 H ALA A 177 -20.346 6.270 9.128 1.00 0.00 H ATOM 2829 HA ALA A 177 -20.588 7.157 6.471 1.00 0.00 H ATOM 2830 1HB ALA A 177 -18.305 6.909 6.516 1.00 0.00 H ATOM 2831 2HB ALA A 177 -18.402 5.247 7.100 1.00 0.00 H ATOM 2832 3HB ALA A 177 -18.589 6.591 8.228 1.00 0.00 H ATOM 2833 N ILE A 178 -20.632 3.861 6.735 1.00 0.00 N ATOM 2834 CA ILE A 178 -21.027 2.632 5.996 1.00 0.00 C ATOM 2835 C ILE A 178 -22.492 2.740 5.567 1.00 0.00 C ATOM 2836 O ILE A 178 -22.910 2.140 4.596 1.00 0.00 O ATOM 2837 CB ILE A 178 -20.824 1.494 6.993 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -19.333 1.382 7.322 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -21.311 0.183 6.376 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -19.155 0.718 8.688 1.00 0.00 C ATOM 2841 H ILE A 178 -20.320 3.797 7.663 1.00 0.00 H ATOM 2842 HA ILE A 178 -20.391 2.489 5.136 1.00 0.00 H ATOM 2843 HB ILE A 178 -21.381 1.699 7.895 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -18.841 0.786 6.567 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -18.894 2.368 7.345 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -21.916 -0.349 7.095 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -20.460 -0.423 6.102 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -21.900 0.397 5.496 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -19.702 -0.212 8.710 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -19.528 1.376 9.458 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -18.106 0.524 8.857 1.00 0.00 H ATOM 2852 N SER A 179 -23.269 3.519 6.271 1.00 0.00 N ATOM 2853 CA SER A 179 -24.699 3.684 5.888 1.00 0.00 C ATOM 2854 C SER A 179 -24.783 4.542 4.627 1.00 0.00 C ATOM 2855 O SER A 179 -25.724 4.460 3.865 1.00 0.00 O ATOM 2856 CB SER A 179 -25.354 4.403 7.066 1.00 0.00 C ATOM 2857 OG SER A 179 -26.746 4.112 7.076 1.00 0.00 O ATOM 2858 H SER A 179 -22.909 4.006 7.041 1.00 0.00 H ATOM 2859 HA SER A 179 -25.164 2.724 5.729 1.00 0.00 H ATOM 2860 1HB SER A 179 -24.914 4.065 7.989 1.00 0.00 H ATOM 2861 2HB SER A 179 -25.200 5.469 6.964 1.00 0.00 H ATOM 2862 HG SER A 179 -27.144 4.539 6.313 1.00 0.00 H ATOM 2863 N ARG A 180 -23.796 5.365 4.404 1.00 0.00 N ATOM 2864 CA ARG A 180 -23.787 6.227 3.208 1.00 0.00 C ATOM 2865 C ARG A 180 -23.514 5.388 1.953 1.00 0.00 C ATOM 2866 O ARG A 180 -24.067 5.633 0.900 1.00 0.00 O ATOM 2867 CB ARG A 180 -22.638 7.179 3.490 1.00 0.00 C ATOM 2868 CG ARG A 180 -22.827 7.821 4.861 1.00 0.00 C ATOM 2869 CD ARG A 180 -24.262 8.332 5.006 1.00 0.00 C ATOM 2870 NE ARG A 180 -24.155 9.541 5.870 1.00 0.00 N ATOM 2871 CZ ARG A 180 -24.580 10.696 5.434 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -23.858 11.381 4.593 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -25.728 11.163 5.841 1.00 0.00 N ATOM 2874 H ARG A 180 -23.047 5.421 5.030 1.00 0.00 H ATOM 2875 HA ARG A 180 -24.712 6.774 3.117 1.00 0.00 H ATOM 2876 1HB ARG A 180 -21.715 6.628 3.489 1.00 0.00 H ATOM 2877 2HB ARG A 180 -22.609 7.940 2.739 1.00 0.00 H ATOM 2878 1HG ARG A 180 -22.620 7.091 5.626 1.00 0.00 H ATOM 2879 2HG ARG A 180 -22.144 8.641 4.965 1.00 0.00 H ATOM 2880 1HD ARG A 180 -24.667 8.593 4.037 1.00 0.00 H ATOM 2881 2HD ARG A 180 -24.881 7.589 5.486 1.00 0.00 H ATOM 2882 HE ARG A 180 -23.762 9.471 6.767 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -22.978 11.024 4.281 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -24.184 12.266 4.259 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -26.281 10.637 6.485 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -26.054 12.048 5.507 1.00 0.00 H ATOM 2887 N TYR A 181 -22.678 4.384 2.064 1.00 0.00 N ATOM 2888 CA TYR A 181 -22.388 3.516 0.883 1.00 0.00 C ATOM 2889 C TYR A 181 -22.413 2.064 1.343 1.00 0.00 C ATOM 2890 O TYR A 181 -21.554 1.273 1.003 1.00 0.00 O ATOM 2891 CB TYR A 181 -20.978 3.894 0.403 1.00 0.00 C ATOM 2892 CG TYR A 181 -20.761 5.383 0.531 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -20.909 6.216 -0.584 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -20.405 5.928 1.767 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -20.701 7.596 -0.460 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -20.199 7.307 1.894 1.00 0.00 C ATOM 2897 CZ TYR A 181 -20.348 8.142 0.780 1.00 0.00 C ATOM 2898 OH TYR A 181 -20.142 9.501 0.902 1.00 0.00 O ATOM 2899 H TYR A 181 -22.252 4.186 2.932 1.00 0.00 H ATOM 2900 HA TYR A 181 -23.111 3.681 0.099 1.00 0.00 H ATOM 2901 1HB TYR A 181 -20.247 3.374 1.004 1.00 0.00 H ATOM 2902 2HB TYR A 181 -20.862 3.604 -0.630 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -21.184 5.794 -1.540 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -20.289 5.284 2.627 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -20.815 8.239 -1.319 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -19.933 7.726 2.854 1.00 0.00 H ATOM 2907 HH TYR A 181 -19.222 9.682 0.691 1.00 0.00 H ATOM 2908 N PHE A 182 -23.375 1.722 2.150 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.450 0.353 2.679 1.00 0.00 C ATOM 2910 C PHE A 182 -23.253 -0.688 1.572 1.00 0.00 C ATOM 2911 O PHE A 182 -22.419 -1.565 1.682 1.00 0.00 O ATOM 2912 CB PHE A 182 -24.838 0.246 3.313 1.00 0.00 C ATOM 2913 CG PHE A 182 -25.941 0.627 2.344 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -26.632 -0.373 1.647 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -26.303 1.971 2.171 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -27.678 -0.030 0.780 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -27.344 2.312 1.298 1.00 0.00 C ATOM 2918 CZ PHE A 182 -28.032 1.312 0.604 1.00 0.00 C ATOM 2919 H PHE A 182 -24.033 2.376 2.436 1.00 0.00 H ATOM 2920 HA PHE A 182 -22.699 0.233 3.440 1.00 0.00 H ATOM 2921 1HB PHE A 182 -24.990 -0.758 3.622 1.00 0.00 H ATOM 2922 2HB PHE A 182 -24.884 0.894 4.173 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -26.358 -1.409 1.777 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -25.778 2.744 2.707 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -28.209 -0.802 0.243 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -27.617 3.348 1.163 1.00 0.00 H ATOM 2927 HZ PHE A 182 -28.839 1.574 -0.063 1.00 0.00 H ATOM 2928 N GLU A 183 -24.000 -0.601 0.509 1.00 0.00 N ATOM 2929 CA GLU A 183 -23.824 -1.601 -0.596 1.00 0.00 C ATOM 2930 C GLU A 183 -22.338 -1.761 -0.880 1.00 0.00 C ATOM 2931 O GLU A 183 -21.783 -2.839 -0.809 1.00 0.00 O ATOM 2932 CB GLU A 183 -24.506 -1.010 -1.836 1.00 0.00 C ATOM 2933 CG GLU A 183 -25.845 -0.399 -1.456 1.00 0.00 C ATOM 2934 CD GLU A 183 -26.723 -0.252 -2.702 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -26.996 -1.260 -3.332 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -27.107 0.866 -3.003 1.00 0.00 O ATOM 2937 H GLU A 183 -24.665 0.111 0.442 1.00 0.00 H ATOM 2938 HA GLU A 183 -24.270 -2.548 -0.335 1.00 0.00 H ATOM 2939 1HB GLU A 183 -23.872 -0.246 -2.263 1.00 0.00 H ATOM 2940 2HB GLU A 183 -24.663 -1.792 -2.565 1.00 0.00 H ATOM 2941 1HG GLU A 183 -26.333 -1.040 -0.742 1.00 0.00 H ATOM 2942 2HG GLU A 183 -25.675 0.574 -1.020 1.00 0.00 H ATOM 2943 N GLU A 184 -21.694 -0.680 -1.199 1.00 0.00 N ATOM 2944 CA GLU A 184 -20.234 -0.739 -1.492 1.00 0.00 C ATOM 2945 C GLU A 184 -19.504 -1.535 -0.406 1.00 0.00 C ATOM 2946 O GLU A 184 -18.489 -2.154 -0.656 1.00 0.00 O ATOM 2947 CB GLU A 184 -19.778 0.719 -1.492 1.00 0.00 C ATOM 2948 CG GLU A 184 -20.444 1.455 -2.655 1.00 0.00 C ATOM 2949 CD GLU A 184 -19.660 1.189 -3.941 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -20.275 0.784 -4.914 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -18.458 1.393 -3.931 1.00 0.00 O ATOM 2952 H GLU A 184 -22.176 0.177 -1.247 1.00 0.00 H ATOM 2953 HA GLU A 184 -20.061 -1.178 -2.462 1.00 0.00 H ATOM 2954 1HB GLU A 184 -20.060 1.185 -0.559 1.00 0.00 H ATOM 2955 2HB GLU A 184 -18.706 0.763 -1.607 1.00 0.00 H ATOM 2956 1HG GLU A 184 -21.459 1.101 -2.769 1.00 0.00 H ATOM 2957 2HG GLU A 184 -20.453 2.515 -2.453 1.00 0.00 H ATOM 2958 N TYR A 185 -20.010 -1.527 0.798 1.00 0.00 N ATOM 2959 CA TYR A 185 -19.337 -2.285 1.893 1.00 0.00 C ATOM 2960 C TYR A 185 -19.756 -3.761 1.865 1.00 0.00 C ATOM 2961 O TYR A 185 -18.925 -4.648 1.847 1.00 0.00 O ATOM 2962 CB TYR A 185 -19.800 -1.613 3.187 1.00 0.00 C ATOM 2963 CG TYR A 185 -18.691 -0.732 3.711 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -18.909 0.641 3.888 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.441 -1.286 4.013 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -17.875 1.457 4.367 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -16.410 -0.470 4.492 1.00 0.00 C ATOM 2968 CZ TYR A 185 -16.627 0.901 4.668 1.00 0.00 C ATOM 2969 OH TYR A 185 -15.608 1.705 5.137 1.00 0.00 O ATOM 2970 H TYR A 185 -20.828 -1.021 0.983 1.00 0.00 H ATOM 2971 HA TYR A 185 -18.265 -2.199 1.801 1.00 0.00 H ATOM 2972 1HB TYR A 185 -20.677 -1.015 2.990 1.00 0.00 H ATOM 2973 2HB TYR A 185 -20.035 -2.369 3.922 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -19.872 1.070 3.656 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -17.273 -2.343 3.878 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -18.042 2.516 4.503 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -15.446 -0.899 4.725 1.00 0.00 H ATOM 2978 HH TYR A 185 -14.935 1.757 4.454 1.00 0.00 H ATOM 2979 N ARG A 186 -21.034 -4.031 1.864 1.00 0.00 N ATOM 2980 CA ARG A 186 -21.505 -5.436 1.842 1.00 0.00 C ATOM 2981 C ARG A 186 -21.212 -6.084 0.488 1.00 0.00 C ATOM 2982 O ARG A 186 -21.381 -7.272 0.305 1.00 0.00 O ATOM 2983 CB ARG A 186 -23.002 -5.315 2.079 1.00 0.00 C ATOM 2984 CG ARG A 186 -23.657 -4.613 0.889 1.00 0.00 C ATOM 2985 CD ARG A 186 -25.160 -4.471 1.145 1.00 0.00 C ATOM 2986 NE ARG A 186 -25.791 -4.553 -0.202 1.00 0.00 N ATOM 2987 CZ ARG A 186 -26.238 -5.696 -0.646 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -25.676 -6.810 -0.268 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -27.250 -5.724 -1.471 1.00 0.00 N ATOM 2990 H ARG A 186 -21.692 -3.310 1.881 1.00 0.00 H ATOM 2991 HA ARG A 186 -21.048 -5.998 2.633 1.00 0.00 H ATOM 2992 1HB ARG A 186 -23.419 -6.288 2.197 1.00 0.00 H ATOM 2993 2HB ARG A 186 -23.179 -4.737 2.973 1.00 0.00 H ATOM 2994 1HG ARG A 186 -23.218 -3.635 0.762 1.00 0.00 H ATOM 2995 2HG ARG A 186 -23.501 -5.197 -0.005 1.00 0.00 H ATOM 2996 1HD ARG A 186 -25.510 -5.275 1.777 1.00 0.00 H ATOM 2997 2HD ARG A 186 -25.375 -3.516 1.597 1.00 0.00 H ATOM 2998 HE ARG A 186 -25.870 -3.747 -0.754 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -24.900 -6.790 0.364 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -26.020 -7.686 -0.609 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -27.680 -4.870 -1.763 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -27.594 -6.599 -1.812 1.00 0.00 H ATOM 3003 N ARG A 187 -20.762 -5.302 -0.446 1.00 0.00 N ATOM 3004 CA ARG A 187 -20.429 -5.825 -1.804 1.00 0.00 C ATOM 3005 C ARG A 187 -21.345 -6.988 -2.216 1.00 0.00 C ATOM 3006 O ARG A 187 -20.897 -8.099 -2.415 1.00 0.00 O ATOM 3007 CB ARG A 187 -18.983 -6.298 -1.687 1.00 0.00 C ATOM 3008 CG ARG A 187 -18.502 -6.813 -3.045 1.00 0.00 C ATOM 3009 CD ARG A 187 -17.437 -7.891 -2.837 1.00 0.00 C ATOM 3010 NE ARG A 187 -18.199 -9.166 -2.732 1.00 0.00 N ATOM 3011 CZ ARG A 187 -18.335 -9.935 -3.778 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -18.662 -9.420 -4.931 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -18.138 -11.220 -3.671 1.00 0.00 N ATOM 3014 H ARG A 187 -20.626 -4.358 -0.249 1.00 0.00 H ATOM 3015 HA ARG A 187 -20.488 -5.033 -2.531 1.00 0.00 H ATOM 3016 1HB ARG A 187 -18.359 -5.474 -1.371 1.00 0.00 H ATOM 3017 2HB ARG A 187 -18.926 -7.091 -0.958 1.00 0.00 H ATOM 3018 1HG ARG A 187 -19.339 -7.232 -3.586 1.00 0.00 H ATOM 3019 2HG ARG A 187 -18.079 -5.996 -3.608 1.00 0.00 H ATOM 3020 1HD ARG A 187 -16.764 -7.920 -3.682 1.00 0.00 H ATOM 3021 2HD ARG A 187 -16.892 -7.710 -1.924 1.00 0.00 H ATOM 3022 HE ARG A 187 -18.600 -9.427 -1.876 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -18.810 -8.434 -5.015 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -18.766 -10.010 -5.730 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -17.883 -11.616 -2.788 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -18.242 -11.810 -4.471 1.00 0.00 H ATOM 3027 N PHE A 188 -22.617 -6.736 -2.371 1.00 0.00 N ATOM 3028 CA PHE A 188 -23.552 -7.822 -2.802 1.00 0.00 C ATOM 3029 C PHE A 188 -23.697 -8.903 -1.724 1.00 0.00 C ATOM 3030 O PHE A 188 -24.155 -9.996 -1.996 1.00 0.00 O ATOM 3031 CB PHE A 188 -22.909 -8.413 -4.059 1.00 0.00 C ATOM 3032 CG PHE A 188 -23.850 -8.257 -5.230 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -23.997 -9.300 -6.152 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -24.575 -7.071 -5.395 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -24.869 -9.158 -7.237 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -25.446 -6.928 -6.480 1.00 0.00 C ATOM 3037 CZ PHE A 188 -25.595 -7.971 -7.401 1.00 0.00 C ATOM 3038 H PHE A 188 -22.957 -5.828 -2.225 1.00 0.00 H ATOM 3039 HA PHE A 188 -24.517 -7.409 -3.048 1.00 0.00 H ATOM 3040 1HB PHE A 188 -21.985 -7.896 -4.270 1.00 0.00 H ATOM 3041 2HB PHE A 188 -22.707 -9.462 -3.900 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -23.438 -10.215 -6.027 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -24.460 -6.265 -4.685 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -24.983 -9.963 -7.948 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -26.005 -6.014 -6.605 1.00 0.00 H ATOM 3046 HZ PHE A 188 -26.268 -7.861 -8.238 1.00 0.00 H ATOM 3047 N PHE A 189 -23.322 -8.622 -0.508 1.00 0.00 N ATOM 3048 CA PHE A 189 -23.459 -9.657 0.560 1.00 0.00 C ATOM 3049 C PHE A 189 -24.316 -9.124 1.711 1.00 0.00 C ATOM 3050 O PHE A 189 -24.602 -7.947 1.780 1.00 0.00 O ATOM 3051 CB PHE A 189 -22.030 -9.944 1.028 1.00 0.00 C ATOM 3052 CG PHE A 189 -21.720 -11.412 0.840 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -20.959 -12.094 1.797 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -22.191 -12.091 -0.292 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -20.667 -13.453 1.622 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -21.900 -13.450 -0.466 1.00 0.00 C ATOM 3057 CZ PHE A 189 -21.137 -14.130 0.491 1.00 0.00 C ATOM 3058 H PHE A 189 -22.957 -7.737 -0.294 1.00 0.00 H ATOM 3059 HA PHE A 189 -23.898 -10.554 0.154 1.00 0.00 H ATOM 3060 1HB PHE A 189 -21.336 -9.355 0.447 1.00 0.00 H ATOM 3061 2HB PHE A 189 -21.935 -9.688 2.072 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -20.595 -11.573 2.670 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -22.780 -11.566 -1.031 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -20.079 -13.979 2.359 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -22.263 -13.973 -1.339 1.00 0.00 H ATOM 3066 HZ PHE A 189 -20.912 -15.178 0.355 1.00 0.00 H ATOM 3067 N PRO A 190 -24.704 -10.022 2.575 1.00 0.00 N ATOM 3068 CA PRO A 190 -25.546 -9.649 3.737 1.00 0.00 C ATOM 3069 C PRO A 190 -24.704 -8.948 4.808 1.00 0.00 C ATOM 3070 O PRO A 190 -23.527 -9.213 4.959 1.00 0.00 O ATOM 3071 CB PRO A 190 -26.065 -10.990 4.246 1.00 0.00 C ATOM 3072 CG PRO A 190 -25.059 -12.001 3.790 1.00 0.00 C ATOM 3073 CD PRO A 190 -24.397 -11.456 2.549 1.00 0.00 C ATOM 3074 HA PRO A 190 -26.369 -9.026 3.428 1.00 0.00 H ATOM 3075 1HB PRO A 190 -26.130 -10.981 5.325 1.00 0.00 H ATOM 3076 2HB PRO A 190 -27.029 -11.208 3.811 1.00 0.00 H ATOM 3077 1HG PRO A 190 -24.321 -12.157 4.564 1.00 0.00 H ATOM 3078 2HG PRO A 190 -25.551 -12.934 3.557 1.00 0.00 H ATOM 3079 1HD PRO A 190 -23.328 -11.617 2.590 1.00 0.00 H ATOM 3080 2HD PRO A 190 -24.816 -11.909 1.665 1.00 0.00 H ATOM 3081 N ILE A 191 -25.298 -8.057 5.553 1.00 0.00 N ATOM 3082 CA ILE A 191 -24.532 -7.340 6.615 1.00 0.00 C ATOM 3083 C ILE A 191 -24.794 -7.985 7.978 1.00 0.00 C ATOM 3084 O ILE A 191 -25.861 -7.852 8.543 1.00 0.00 O ATOM 3085 CB ILE A 191 -25.059 -5.904 6.591 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -25.196 -5.431 5.141 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -24.082 -4.989 7.332 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -25.646 -3.968 5.121 1.00 0.00 C ATOM 3089 H ILE A 191 -26.248 -7.858 5.415 1.00 0.00 H ATOM 3090 HA ILE A 191 -23.477 -7.350 6.390 1.00 0.00 H ATOM 3091 HB ILE A 191 -26.024 -5.867 7.076 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -24.243 -5.523 4.641 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -25.930 -6.037 4.633 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -23.558 -4.369 6.620 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -23.371 -5.588 7.879 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -24.630 -4.360 8.020 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -26.709 -3.921 4.936 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -25.120 -3.440 4.338 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -25.426 -3.510 6.074 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 20.029 -6.549 -3.543 1.00 0.00 O ATOM 3102 C5* G B 1 18.611 -6.739 -3.554 1.00 0.00 C ATOM 3103 C4* G B 1 17.911 -5.590 -2.868 1.00 0.00 C ATOM 3104 O4* G B 1 17.568 -5.982 -1.515 1.00 0.00 O ATOM 3105 C3* G B 1 18.744 -4.314 -2.734 1.00 0.00 C ATOM 3106 O3* G B 1 18.392 -3.385 -3.765 1.00 0.00 O ATOM 3107 C2* G B 1 18.349 -3.776 -1.371 1.00 0.00 C ATOM 3108 C1* G B 1 18.109 -5.051 -0.589 1.00 0.00 C ATOM 3109 N9 G B 1 19.315 -5.647 -0.035 1.00 0.00 N ATOM 3110 C8 G B 1 20.126 -6.530 -0.681 1.00 0.00 C ATOM 3111 N7 G B 1 21.148 -6.917 0.034 1.00 0.00 N ATOM 3112 C5 G B 1 20.994 -6.238 1.236 1.00 0.00 C ATOM 3113 C6 G B 1 21.792 -6.250 2.408 1.00 0.00 C ATOM 3114 O6 G B 1 22.830 -6.884 2.628 1.00 0.00 O ATOM 3115 N1 G B 1 21.270 -5.413 3.390 1.00 0.00 N ATOM 3116 C2 G B 1 20.127 -4.663 3.262 1.00 0.00 C ATOM 3117 N2 G B 1 19.783 -3.920 4.324 1.00 0.00 N ATOM 3118 N3 G B 1 19.374 -4.643 2.174 1.00 0.00 N ATOM 3119 C4 G B 1 19.864 -5.448 1.208 1.00 0.00 C ATOM 3120 1H5* G B 1 18.363 -7.666 -3.037 1.00 0.00 H ATOM 3121 2H5* G B 1 18.261 -6.803 -4.584 1.00 0.00 H ATOM 3122 H4* G B 1 17.039 -5.331 -3.472 1.00 0.00 H ATOM 3123 H3* G B 1 19.808 -4.531 -2.793 1.00 0.00 H ATOM 3124 H1* G B 1 17.388 -4.899 0.211 1.00 0.00 H ATOM 3125 H8 G B 1 19.930 -6.870 -1.686 1.00 0.00 H ATOM 3126 H1 G B 1 21.772 -5.354 4.265 1.00 0.00 H ATOM 3127 1H2 G B 1 18.953 -3.345 4.295 1.00 0.00 H ATOM 3128 2H2 G B 1 20.355 -3.934 5.157 1.00 0.00 H ATOM 3129 H5T G B 1 20.355 -6.777 -4.416 1.00 0.00 H ATOM 3130 1H2* G B 1 19.143 -3.171 -0.941 1.00 0.00 H ATOM 3131 2H2* G B 1 17.458 -3.152 -1.433 1.00 0.00 H ATOM 3132 P T B 2 19.550 -2.654 -4.607 1.00 0.00 P ATOM 3133 O1P T B 2 19.848 -3.508 -5.786 1.00 0.00 O ATOM 3134 O2P T B 2 20.645 -2.278 -3.677 1.00 0.00 O ATOM 3135 O5* T B 2 18.855 -1.318 -5.131 1.00 0.00 O ATOM 3136 C5* T B 2 17.581 -1.358 -5.774 1.00 0.00 C ATOM 3137 C4* T B 2 17.311 -0.052 -6.480 1.00 0.00 C ATOM 3138 O4* T B 2 17.711 -0.185 -7.863 1.00 0.00 O ATOM 3139 C3* T B 2 15.840 0.384 -6.497 1.00 0.00 C ATOM 3140 O3* T B 2 15.683 1.608 -5.775 1.00 0.00 O ATOM 3141 C2* T B 2 15.527 0.597 -7.969 1.00 0.00 C ATOM 3142 C1* T B 2 16.554 -0.266 -8.661 1.00 0.00 C ATOM 3143 N1 T B 2 16.188 -1.684 -8.780 1.00 0.00 N ATOM 3144 C2 T B 2 17.002 -2.525 -9.502 1.00 0.00 C ATOM 3145 O2 T B 2 18.018 -2.150 -10.065 1.00 0.00 O ATOM 3146 N3 T B 2 16.582 -3.830 -9.540 1.00 0.00 N ATOM 3147 C4 T B 2 15.456 -4.360 -8.942 1.00 0.00 C ATOM 3148 O4 T B 2 15.206 -5.557 -9.059 1.00 0.00 O ATOM 3149 C5 T B 2 14.651 -3.414 -8.203 1.00 0.00 C ATOM 3150 C5M T B 2 13.436 -3.903 -7.481 1.00 0.00 C ATOM 3151 C6 T B 2 15.048 -2.137 -8.165 1.00 0.00 C ATOM 3152 1H5* T B 2 16.801 -1.531 -5.032 1.00 0.00 H ATOM 3153 2H5* T B 2 17.565 -2.168 -6.504 1.00 0.00 H ATOM 3154 H4* T B 2 17.857 0.726 -5.950 1.00 0.00 H ATOM 3155 H3* T B 2 15.201 -0.378 -6.050 1.00 0.00 H ATOM 3156 1H2* T B 2 14.507 0.301 -8.210 1.00 0.00 H ATOM 3157 2H2* T B 2 15.644 1.641 -8.255 1.00 0.00 H ATOM 3158 H1* T B 2 16.789 0.121 -9.645 1.00 0.00 H ATOM 3159 H3 T B 2 17.159 -4.474 -10.064 1.00 0.00 H ATOM 3160 1H5M T B 2 13.028 -3.095 -6.873 1.00 0.00 H ATOM 3161 2H5M T B 2 13.708 -4.739 -6.838 1.00 0.00 H ATOM 3162 3H5M T B 2 12.688 -4.227 -8.203 1.00 0.00 H ATOM 3163 H6 T B 2 14.438 -1.418 -7.624 1.00 0.00 H ATOM 3164 P G B 3 14.211 2.130 -5.404 1.00 0.00 P ATOM 3165 O1P G B 3 14.099 2.182 -3.923 1.00 0.00 O ATOM 3166 O2P G B 3 13.238 1.324 -6.184 1.00 0.00 O ATOM 3167 O5* G B 3 14.177 3.623 -5.961 1.00 0.00 O ATOM 3168 C5* G B 3 15.151 4.078 -6.900 1.00 0.00 C ATOM 3169 C4* G B 3 14.513 5.012 -7.901 1.00 0.00 C ATOM 3170 O4* G B 3 15.099 4.768 -9.203 1.00 0.00 O ATOM 3171 C3* G B 3 13.005 4.828 -8.083 1.00 0.00 C ATOM 3172 O3* G B 3 12.281 5.796 -7.315 1.00 0.00 O ATOM 3173 C2* G B 3 12.800 5.061 -9.568 1.00 0.00 C ATOM 3174 C1* G B 3 14.081 4.504 -10.155 1.00 0.00 C ATOM 3175 N9 G B 3 14.060 3.066 -10.400 1.00 0.00 N ATOM 3176 C8 G B 3 13.214 2.143 -9.840 1.00 0.00 C ATOM 3177 N7 G B 3 13.430 0.924 -10.254 1.00 0.00 N ATOM 3178 C5 G B 3 14.489 1.050 -11.145 1.00 0.00 C ATOM 3179 C6 G B 3 15.168 0.067 -11.909 1.00 0.00 C ATOM 3180 O6 G B 3 14.961 -1.152 -11.957 1.00 0.00 O ATOM 3181 N1 G B 3 16.183 0.629 -12.678 1.00 0.00 N ATOM 3182 C2 G B 3 16.504 1.964 -12.706 1.00 0.00 C ATOM 3183 N2 G B 3 17.520 2.312 -13.511 1.00 0.00 N ATOM 3184 N3 G B 3 15.879 2.891 -11.999 1.00 0.00 N ATOM 3185 C4 G B 3 14.889 2.367 -11.245 1.00 0.00 C ATOM 3186 1H5* G B 3 15.580 3.226 -7.429 1.00 0.00 H ATOM 3187 2H5* G B 3 15.945 4.608 -6.374 1.00 0.00 H ATOM 3188 H4* G B 3 14.667 6.031 -7.544 1.00 0.00 H ATOM 3189 H3* G B 3 12.695 3.830 -7.785 1.00 0.00 H ATOM 3190 H1* G B 3 14.341 5.015 -11.081 1.00 0.00 H ATOM 3191 H8 G B 3 12.446 2.399 -9.124 1.00 0.00 H ATOM 3192 H1 G B 3 16.725 0.005 -13.259 1.00 0.00 H ATOM 3193 1H2 G B 3 17.806 3.278 -13.577 1.00 0.00 H ATOM 3194 2H2 G B 3 17.998 1.606 -14.054 1.00 0.00 H ATOM 3195 1H2* G B 3 11.916 4.538 -9.933 1.00 0.00 H ATOM 3196 2H2* G B 3 12.668 6.119 -9.790 1.00 0.00 H ATOM 3197 P T B 4 12.753 7.333 -7.313 1.00 0.00 P ATOM 3198 O1P T B 4 13.455 7.592 -8.596 1.00 0.00 O ATOM 3199 O2P T B 4 13.453 7.596 -6.031 1.00 0.00 O ATOM 3200 O5* T B 4 11.389 8.156 -7.316 1.00 0.00 O ATOM 3201 C5* T B 4 10.657 8.361 -8.522 1.00 0.00 C ATOM 3202 C4* T B 4 9.223 7.918 -8.345 1.00 0.00 C ATOM 3203 O4* T B 4 8.629 7.777 -9.653 1.00 0.00 O ATOM 3204 C3* T B 4 9.064 6.564 -7.654 1.00 0.00 C ATOM 3205 O3* T B 4 8.710 6.744 -6.278 1.00 0.00 O ATOM 3206 C2* T B 4 7.933 5.881 -8.398 1.00 0.00 C ATOM 3207 C1* T B 4 7.853 6.594 -9.740 1.00 0.00 C ATOM 3208 N1 T B 4 8.369 5.796 -10.856 1.00 0.00 N ATOM 3209 C2 T B 4 7.942 6.070 -12.135 1.00 0.00 C ATOM 3210 O2 T B 4 7.151 6.962 -12.397 1.00 0.00 O ATOM 3211 N3 T B 4 8.481 5.259 -13.102 1.00 0.00 N ATOM 3212 C4 T B 4 9.380 4.228 -12.918 1.00 0.00 C ATOM 3213 O4 T B 4 9.770 3.576 -13.883 1.00 0.00 O ATOM 3214 C5 T B 4 9.784 4.001 -11.548 1.00 0.00 C ATOM 3215 C5M T B 4 10.742 2.895 -11.245 1.00 0.00 C ATOM 3216 C6 T B 4 9.267 4.788 -10.596 1.00 0.00 C ATOM 3217 1H5* T B 4 11.111 7.786 -9.330 1.00 0.00 H ATOM 3218 2H5* T B 4 10.673 9.420 -8.785 1.00 0.00 H ATOM 3219 H4* T B 4 8.722 8.656 -7.716 1.00 0.00 H ATOM 3220 H3* T B 4 9.976 5.992 -7.714 1.00 0.00 H ATOM 3221 1H2* T B 4 8.129 4.816 -8.512 1.00 0.00 H ATOM 3222 2H2* T B 4 6.996 5.974 -7.860 1.00 0.00 H ATOM 3223 H1* T B 4 6.831 6.880 -9.964 1.00 0.00 H ATOM 3224 H3 T B 4 8.188 5.436 -14.052 1.00 0.00 H ATOM 3225 1H5M T B 4 11.634 3.008 -11.862 1.00 0.00 H ATOM 3226 2H5M T B 4 10.271 1.936 -11.459 1.00 0.00 H ATOM 3227 3H5M T B 4 11.020 2.937 -10.192 1.00 0.00 H ATOM 3228 H6 T B 4 9.573 4.626 -9.562 1.00 0.00 H ATOM 3229 P G B 5 9.690 7.563 -5.301 1.00 0.00 P ATOM 3230 O1P G B 5 9.850 8.925 -5.871 1.00 0.00 O ATOM 3231 O2P G B 5 10.891 6.732 -5.034 1.00 0.00 O ATOM 3232 O5* G B 5 8.863 7.702 -3.947 1.00 0.00 O ATOM 3233 C5* G B 5 8.222 8.931 -3.608 1.00 0.00 C ATOM 3234 C4* G B 5 8.556 9.321 -2.187 1.00 0.00 C ATOM 3235 O4* G B 5 9.691 8.537 -1.738 1.00 0.00 O ATOM 3236 C3* G B 5 8.960 10.787 -2.011 1.00 0.00 C ATOM 3237 O3* G B 5 7.871 11.554 -1.484 1.00 0.00 O ATOM 3238 C2* G B 5 10.100 10.722 -1.016 1.00 0.00 C ATOM 3239 C1* G B 5 10.752 9.397 -1.365 1.00 0.00 C ATOM 3240 N9 G B 5 11.692 9.448 -2.475 1.00 0.00 N ATOM 3241 C8 G B 5 11.375 9.850 -3.727 1.00 0.00 C ATOM 3242 N7 G B 5 12.376 9.806 -4.563 1.00 0.00 N ATOM 3243 C5 G B 5 13.435 9.341 -3.796 1.00 0.00 C ATOM 3244 C6 G B 5 14.785 9.086 -4.148 1.00 0.00 C ATOM 3245 O6 G B 5 15.335 9.226 -5.246 1.00 0.00 O ATOM 3246 N1 G B 5 15.518 8.624 -3.061 1.00 0.00 N ATOM 3247 C2 G B 5 15.017 8.431 -1.798 1.00 0.00 C ATOM 3248 N2 G B 5 15.886 7.975 -0.881 1.00 0.00 N ATOM 3249 N3 G B 5 13.760 8.665 -1.455 1.00 0.00 N ATOM 3250 C4 G B 5 13.029 9.114 -2.498 1.00 0.00 C ATOM 3251 1H5* G B 5 7.141 8.820 -3.703 1.00 0.00 H ATOM 3252 2H5* G B 5 8.560 9.717 -4.281 1.00 0.00 H ATOM 3253 H4* G B 5 7.661 9.170 -1.583 1.00 0.00 H ATOM 3254 H3* G B 5 9.278 11.222 -2.956 1.00 0.00 H ATOM 3255 H1* G B 5 11.251 8.973 -0.513 1.00 0.00 H ATOM 3256 H8 G B 5 10.393 10.171 -3.980 1.00 0.00 H ATOM 3257 H1 G B 5 16.495 8.415 -3.213 1.00 0.00 H ATOM 3258 1H2 G B 5 15.580 7.811 0.068 1.00 0.00 H ATOM 3259 2H2 G B 5 16.845 7.795 -1.140 1.00 0.00 H ATOM 3260 1H2* G B 5 10.777 11.562 -1.139 1.00 0.00 H ATOM 3261 2H2* G B 5 9.735 10.750 0.006 1.00 0.00 H ATOM 3262 P G B 6 8.148 13.020 -0.882 1.00 0.00 P ATOM 3263 O1P G B 6 9.256 13.636 -1.654 1.00 0.00 O ATOM 3264 O2P G B 6 8.271 12.879 0.592 1.00 0.00 O ATOM 3265 O5* G B 6 6.811 13.833 -1.191 1.00 0.00 O ATOM 3266 C5* G B 6 6.364 14.876 -0.319 1.00 0.00 C ATOM 3267 C4* G B 6 5.996 16.106 -1.118 1.00 0.00 C ATOM 3268 O4* G B 6 6.739 16.102 -2.354 1.00 0.00 O ATOM 3269 C3* G B 6 4.536 16.191 -1.550 1.00 0.00 C ATOM 3270 O3* G B 6 4.164 17.552 -1.816 1.00 0.00 O ATOM 3271 C2* G B 6 4.523 15.372 -2.829 1.00 0.00 C ATOM 3272 C1* G B 6 5.939 15.538 -3.384 1.00 0.00 C ATOM 3273 N9 G B 6 6.560 14.283 -3.790 1.00 0.00 N ATOM 3274 C8 G B 6 6.118 13.017 -3.502 1.00 0.00 C ATOM 3275 N7 G B 6 6.880 12.079 -3.995 1.00 0.00 N ATOM 3276 C5 G B 6 7.889 12.771 -4.653 1.00 0.00 C ATOM 3277 C6 G B 6 9.008 12.292 -5.381 1.00 0.00 C ATOM 3278 O6 G B 6 9.343 11.123 -5.599 1.00 0.00 O ATOM 3279 N1 G B 6 9.777 13.337 -5.882 1.00 0.00 N ATOM 3280 C2 G B 6 9.506 14.671 -5.706 1.00 0.00 C ATOM 3281 N2 G B 6 10.370 15.528 -6.270 1.00 0.00 N ATOM 3282 N3 G B 6 8.466 15.131 -5.032 1.00 0.00 N ATOM 3283 C4 G B 6 7.705 14.133 -4.535 1.00 0.00 C ATOM 3284 1H5* G B 6 7.158 15.131 0.382 1.00 0.00 H ATOM 3285 2H5* G B 6 5.491 14.538 0.239 1.00 0.00 H ATOM 3286 H4* G B 6 6.196 16.980 -0.497 1.00 0.00 H ATOM 3287 H3* G B 6 3.876 15.773 -0.792 1.00 0.00 H ATOM 3288 H1* G B 6 5.949 16.222 -4.234 1.00 0.00 H ATOM 3289 H8 G B 6 5.225 12.820 -2.925 1.00 0.00 H ATOM 3290 H1 G B 6 10.599 13.098 -6.418 1.00 0.00 H ATOM 3291 1H2 G B 6 10.228 16.523 -6.179 1.00 0.00 H ATOM 3292 2H2 G B 6 11.161 15.174 -6.787 1.00 0.00 H ATOM 3293 1H2* G B 6 4.280 14.330 -2.625 1.00 0.00 H ATOM 3294 2H2* G B 6 3.785 15.747 -3.535 1.00 0.00 H ATOM 3295 P G B 7 2.982 18.239 -0.967 1.00 0.00 P ATOM 3296 O1P G B 7 3.610 19.216 -0.041 1.00 0.00 O ATOM 3297 O2P G B 7 2.121 17.162 -0.422 1.00 0.00 O ATOM 3298 O5* G B 7 2.140 19.056 -2.049 1.00 0.00 O ATOM 3299 C5* G B 7 1.188 20.049 -1.651 1.00 0.00 C ATOM 3300 C4* G B 7 0.135 19.436 -0.757 1.00 0.00 C ATOM 3301 O4* G B 7 0.064 18.025 -1.007 1.00 0.00 O ATOM 3302 C3* G B 7 0.392 19.547 0.737 1.00 0.00 C ATOM 3303 O3* G B 7 -0.079 20.819 1.202 1.00 0.00 O ATOM 3304 C2* G B 7 -0.416 18.385 1.287 1.00 0.00 C ATOM 3305 C1* G B 7 -0.518 17.405 0.123 1.00 0.00 C ATOM 3306 N9 G B 7 0.174 16.141 0.328 1.00 0.00 N ATOM 3307 C8 G B 7 0.654 15.668 1.512 1.00 0.00 C ATOM 3308 N7 G B 7 1.252 14.513 1.406 1.00 0.00 N ATOM 3309 C5 G B 7 1.151 14.204 0.056 1.00 0.00 C ATOM 3310 C6 G B 7 1.613 13.073 -0.667 1.00 0.00 C ATOM 3311 O6 G B 7 2.225 12.085 -0.246 1.00 0.00 O ATOM 3312 N1 G B 7 1.296 13.169 -2.020 1.00 0.00 N ATOM 3313 C2 G B 7 0.623 14.215 -2.601 1.00 0.00 C ATOM 3314 N2 G B 7 0.412 14.123 -3.922 1.00 0.00 N ATOM 3315 N3 G B 7 0.189 15.274 -1.937 1.00 0.00 N ATOM 3316 C4 G B 7 0.485 15.201 -0.623 1.00 0.00 C ATOM 3317 1H5* G B 7 0.706 20.468 -2.534 1.00 0.00 H ATOM 3318 2H5* G B 7 1.696 20.848 -1.109 1.00 0.00 H ATOM 3319 H4* G B 7 -0.810 19.942 -0.937 1.00 0.00 H ATOM 3320 H3* G B 7 1.450 19.447 0.966 1.00 0.00 H ATOM 3321 H1* G B 7 -1.555 17.200 -0.104 1.00 0.00 H ATOM 3322 H8 G B 7 0.539 16.200 2.439 1.00 0.00 H ATOM 3323 H1 G B 7 1.583 12.408 -2.621 1.00 0.00 H ATOM 3324 1H2 G B 7 -0.077 14.859 -4.410 1.00 0.00 H ATOM 3325 2H2 G B 7 0.743 13.315 -4.429 1.00 0.00 H ATOM 3326 1H2* G B 7 0.051 17.942 2.162 1.00 0.00 H ATOM 3327 2H2* G B 7 -1.420 18.692 1.560 1.00 0.00 H ATOM 3328 P T B 8 -1.347 20.901 2.185 1.00 0.00 P ATOM 3329 O1P T B 8 -2.545 20.403 1.461 1.00 0.00 O ATOM 3330 O2P T B 8 -1.359 22.266 2.770 1.00 0.00 O ATOM 3331 O5* T B 8 -0.995 19.872 3.348 1.00 0.00 O ATOM 3332 C5* T B 8 -1.956 18.928 3.810 1.00 0.00 C ATOM 3333 C4* T B 8 -1.318 17.974 4.793 1.00 0.00 C ATOM 3334 O4* T B 8 -0.214 17.301 4.144 1.00 0.00 O ATOM 3335 C3* T B 8 -0.762 18.664 6.037 1.00 0.00 C ATOM 3336 O3* T B 8 -1.491 18.274 7.206 1.00 0.00 O ATOM 3337 C2* T B 8 0.677 18.197 6.143 1.00 0.00 C ATOM 3338 C1* T B 8 1.004 17.513 4.831 1.00 0.00 C ATOM 3339 N1 T B 8 1.867 18.326 3.974 1.00 0.00 N ATOM 3340 C2 T B 8 3.046 17.813 3.486 1.00 0.00 C ATOM 3341 O2 T B 8 3.427 16.678 3.716 1.00 0.00 O ATOM 3342 N3 T B 8 3.768 18.689 2.715 1.00 0.00 N ATOM 3343 C4 T B 8 3.429 19.989 2.392 1.00 0.00 C ATOM 3344 O4 T B 8 4.186 20.667 1.704 1.00 0.00 O ATOM 3345 C5 T B 8 2.169 20.447 2.935 1.00 0.00 C ATOM 3346 C5M T B 8 1.687 21.821 2.594 1.00 0.00 C ATOM 3347 C6 T B 8 1.461 19.600 3.691 1.00 0.00 C ATOM 3348 1H5* T B 8 -2.347 18.366 2.975 1.00 0.00 H ATOM 3349 2H5* T B 8 -2.776 19.450 4.298 1.00 0.00 H ATOM 3350 H4* T B 8 -2.093 17.293 5.133 1.00 0.00 H ATOM 3351 H3* T B 8 -0.824 19.743 5.938 1.00 0.00 H ATOM 3352 1H2* T B 8 1.337 19.032 6.342 1.00 0.00 H ATOM 3353 2H2* T B 8 0.802 17.496 6.948 1.00 0.00 H ATOM 3354 H1* T B 8 1.481 16.548 4.993 1.00 0.00 H ATOM 3355 H3 T B 8 4.641 18.342 2.339 1.00 0.00 H ATOM 3356 1H5M T B 8 1.254 22.284 3.481 1.00 0.00 H ATOM 3357 2H5M T B 8 2.521 22.424 2.238 1.00 0.00 H ATOM 3358 3H5M T B 8 0.927 21.751 1.814 1.00 0.00 H ATOM 3359 H6 T B 8 0.508 19.932 4.103 1.00 0.00 H ATOM 3360 P G B 9 -1.298 19.101 8.573 1.00 0.00 P ATOM 3361 O1P G B 9 -1.557 20.531 8.270 1.00 0.00 O ATOM 3362 O2P G B 9 -0.001 18.703 9.176 1.00 0.00 O ATOM 3363 O5* G B 9 -2.466 18.578 9.521 1.00 0.00 O ATOM 3364 C5* G B 9 -3.731 19.235 9.557 1.00 0.00 C ATOM 3365 C4* G B 9 -4.710 18.524 8.655 1.00 0.00 C ATOM 3366 O4* G B 9 -5.684 19.485 8.178 1.00 0.00 O ATOM 3367 C3* G B 9 -4.090 17.900 7.403 1.00 0.00 C ATOM 3368 O3* G B 9 -3.959 16.485 7.566 1.00 0.00 O ATOM 3369 C2* G B 9 -5.101 18.224 6.319 1.00 0.00 C ATOM 3370 C1* G B 9 -5.609 19.572 6.769 1.00 0.00 C ATOM 3371 N9 G B 9 -4.755 20.708 6.440 1.00 0.00 N ATOM 3372 C8 G B 9 -3.420 20.678 6.135 1.00 0.00 C ATOM 3373 N7 G B 9 -2.919 21.857 5.888 1.00 0.00 N ATOM 3374 C5 G B 9 -3.995 22.722 6.039 1.00 0.00 C ATOM 3375 C6 G B 9 -4.068 24.132 5.898 1.00 0.00 C ATOM 3376 O6 G B 9 -3.164 24.925 5.601 1.00 0.00 O ATOM 3377 N1 G B 9 -5.354 24.605 6.142 1.00 0.00 N ATOM 3378 C2 G B 9 -6.431 23.822 6.478 1.00 0.00 C ATOM 3379 N2 G B 9 -7.592 24.464 6.675 1.00 0.00 N ATOM 3380 N3 G B 9 -6.376 22.507 6.611 1.00 0.00 N ATOM 3381 C4 G B 9 -5.136 22.028 6.379 1.00 0.00 C ATOM 3382 1H5* G B 9 -3.619 20.265 9.221 1.00 0.00 H ATOM 3383 2H5* G B 9 -4.115 19.231 10.577 1.00 0.00 H ATOM 3384 H4* G B 9 -5.154 17.706 9.227 1.00 0.00 H ATOM 3385 H3* G B 9 -3.113 18.331 7.190 1.00 0.00 H ATOM 3386 H1* G B 9 -6.606 19.762 6.382 1.00 0.00 H ATOM 3387 H8 G B 9 -2.842 19.768 6.100 1.00 0.00 H ATOM 3388 H1 G B 9 -5.507 25.600 6.067 1.00 0.00 H ATOM 3389 1H2 G B 9 -8.421 23.943 6.925 1.00 0.00 H ATOM 3390 2H2 G B 9 -7.641 25.469 6.575 1.00 0.00 H ATOM 3391 1H2* G B 9 -4.645 18.263 5.337 1.00 0.00 H ATOM 3392 2H2* G B 9 -5.897 17.482 6.283 1.00 0.00 H ATOM 3393 P T B 10 -5.240 15.612 7.978 1.00 0.00 P ATOM 3394 O1P T B 10 -5.268 15.493 9.458 1.00 0.00 O ATOM 3395 O2P T B 10 -5.232 14.383 7.142 1.00 0.00 O ATOM 3396 O5* T B 10 -6.470 16.516 7.523 1.00 0.00 O ATOM 3397 C5* T B 10 -7.748 16.387 8.138 1.00 0.00 C ATOM 3398 C4* T B 10 -8.814 16.219 7.083 1.00 0.00 C ATOM 3399 O4* T B 10 -9.983 16.973 7.462 1.00 0.00 O ATOM 3400 C3* T B 10 -8.443 16.724 5.695 1.00 0.00 C ATOM 3401 O3* T B 10 -9.128 15.971 4.687 1.00 0.00 O ATOM 3402 C2* T B 10 -8.912 18.161 5.708 1.00 0.00 C ATOM 3403 C1* T B 10 -10.016 18.198 6.751 1.00 0.00 C ATOM 3404 N1 T B 10 -9.882 19.280 7.723 1.00 0.00 N ATOM 3405 C2 T B 10 -11.018 19.864 8.232 1.00 0.00 C ATOM 3406 O2 T B 10 -12.144 19.532 7.902 1.00 0.00 O ATOM 3407 N3 T B 10 -10.786 20.858 9.145 1.00 0.00 N ATOM 3408 C4 T B 10 -9.561 21.309 9.587 1.00 0.00 C ATOM 3409 O4 T B 10 -9.505 22.215 10.413 1.00 0.00 O ATOM 3410 C5 T B 10 -8.414 20.647 9.006 1.00 0.00 C ATOM 3411 C5M T B 10 -7.050 21.016 9.486 1.00 0.00 C ATOM 3412 C6 T B 10 -8.629 19.680 8.105 1.00 0.00 C ATOM 3413 1H5* T B 10 -7.963 17.280 8.725 1.00 0.00 H ATOM 3414 2H5* T B 10 -7.753 15.517 8.795 1.00 0.00 H ATOM 3415 H4* T B 10 -9.009 15.159 6.980 1.00 0.00 H ATOM 3416 H3* T B 10 -7.375 16.657 5.530 1.00 0.00 H ATOM 3417 1H2* T B 10 -8.100 18.838 5.943 1.00 0.00 H ATOM 3418 2H2* T B 10 -9.310 18.452 4.743 1.00 0.00 H ATOM 3419 H1* T B 10 -10.977 18.284 6.280 1.00 0.00 H ATOM 3420 H3 T B 10 -11.602 21.307 9.537 1.00 0.00 H ATOM 3421 1H5M T B 10 -6.329 20.839 8.689 1.00 0.00 H ATOM 3422 2H5M T B 10 -7.035 22.069 9.766 1.00 0.00 H ATOM 3423 3H5M T B 10 -6.794 20.404 10.351 1.00 0.00 H ATOM 3424 H6 T B 10 -7.770 19.188 7.638 1.00 0.00 H ATOM 3425 P G B 11 -9.295 16.586 3.211 1.00 0.00 P ATOM 3426 O1P G B 11 -10.130 15.655 2.408 1.00 0.00 O ATOM 3427 O2P G B 11 -7.941 16.958 2.730 1.00 0.00 O ATOM 3428 O5* G B 11 -10.124 17.927 3.442 1.00 0.00 O ATOM 3429 C5* G B 11 -11.055 18.394 2.465 1.00 0.00 C ATOM 3430 C4* G B 11 -11.972 19.427 3.075 1.00 0.00 C ATOM 3431 O4* G B 11 -13.303 19.285 2.541 1.00 0.00 O ATOM 3432 C3* G B 11 -12.158 19.318 4.581 1.00 0.00 C ATOM 3433 O3* G B 11 -11.120 20.016 5.272 1.00 0.00 O ATOM 3434 C2* G B 11 -13.502 19.988 4.799 1.00 0.00 C ATOM 3435 C1* G B 11 -14.212 19.881 3.454 1.00 0.00 C ATOM 3436 N9 G B 11 -15.424 19.075 3.484 1.00 0.00 N ATOM 3437 C8 G B 11 -16.139 18.731 4.597 1.00 0.00 C ATOM 3438 N7 G B 11 -17.191 18.004 4.333 1.00 0.00 N ATOM 3439 C5 G B 11 -17.168 17.864 2.952 1.00 0.00 C ATOM 3440 C6 G B 11 -18.055 17.179 2.082 1.00 0.00 C ATOM 3441 O6 G B 11 -19.072 16.537 2.367 1.00 0.00 O ATOM 3442 N1 G B 11 -17.657 17.295 0.753 1.00 0.00 N ATOM 3443 C2 G B 11 -16.550 17.980 0.318 1.00 0.00 C ATOM 3444 N2 G B 11 -16.338 17.985 -1.005 1.00 0.00 N ATOM 3445 N3 G B 11 -15.713 18.617 1.119 1.00 0.00 N ATOM 3446 C4 G B 11 -16.081 18.518 2.412 1.00 0.00 C ATOM 3447 1H5* G B 11 -11.652 17.561 2.096 1.00 0.00 H ATOM 3448 2H5* G B 11 -10.515 18.845 1.631 1.00 0.00 H ATOM 3449 H4* G B 11 -11.544 20.408 2.889 1.00 0.00 H ATOM 3450 H3* G B 11 -12.168 18.279 4.899 1.00 0.00 H ATOM 3451 H1* G B 11 -14.465 20.863 3.083 1.00 0.00 H ATOM 3452 H8 G B 11 -15.857 19.037 5.591 1.00 0.00 H ATOM 3453 H1 G B 11 -18.229 16.840 0.055 1.00 0.00 H ATOM 3454 1H2 G B 11 -15.541 18.474 -1.388 1.00 0.00 H ATOM 3455 2H2 G B 11 -16.979 17.503 -1.617 1.00 0.00 H ATOM 3456 H3T G B 11 -11.533 20.728 5.766 1.00 0.00 H ATOM 3457 1H2* G B 11 -14.063 19.518 5.600 1.00 0.00 H ATOM 3458 2H2* G B 11 -13.382 21.033 5.053 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 4 ATOM 1 N LYS A 5 26.316 -14.784 -0.916 1.00 0.00 N ATOM 2 CA LYS A 5 25.875 -13.452 -0.413 1.00 0.00 C ATOM 3 C LYS A 5 24.501 -13.095 -0.988 1.00 0.00 C ATOM 4 O LYS A 5 24.002 -13.751 -1.882 1.00 0.00 O ATOM 5 CB LYS A 5 26.935 -12.469 -0.909 1.00 0.00 C ATOM 6 CG LYS A 5 28.093 -12.414 0.090 1.00 0.00 C ATOM 7 CD LYS A 5 28.525 -10.959 0.292 1.00 0.00 C ATOM 8 CE LYS A 5 30.044 -10.847 0.138 1.00 0.00 C ATOM 9 NZ LYS A 5 30.606 -11.566 1.315 1.00 0.00 N ATOM 10 H LYS A 5 25.670 -15.384 -1.346 1.00 0.00 H ATOM 11 HA LYS A 5 25.845 -13.448 0.665 1.00 0.00 H ATOM 12 1HB LYS A 5 27.303 -12.792 -1.872 1.00 0.00 H ATOM 13 2HB LYS A 5 26.497 -11.485 -1.004 1.00 0.00 H ATOM 14 1HG LYS A 5 27.771 -12.829 1.034 1.00 0.00 H ATOM 15 2HG LYS A 5 28.924 -12.986 -0.291 1.00 0.00 H ATOM 16 1HD LYS A 5 28.041 -10.335 -0.446 1.00 0.00 H ATOM 17 2HD LYS A 5 28.241 -10.633 1.282 1.00 0.00 H ATOM 18 1HE LYS A 5 30.364 -11.318 -0.783 1.00 0.00 H ATOM 19 2HE LYS A 5 30.348 -9.811 0.156 1.00 0.00 H ATOM 20 1HZ LYS A 5 30.138 -11.232 2.181 1.00 0.00 H ATOM 21 2HZ LYS A 5 31.628 -11.381 1.378 1.00 0.00 H ATOM 22 3HZ LYS A 5 30.443 -12.586 1.208 1.00 0.00 H ATOM 23 N MET A 6 23.887 -12.062 -0.480 1.00 0.00 N ATOM 24 CA MET A 6 22.545 -11.660 -0.991 1.00 0.00 C ATOM 25 C MET A 6 21.620 -12.880 -1.060 1.00 0.00 C ATOM 26 O MET A 6 21.435 -13.472 -2.104 1.00 0.00 O ATOM 27 CB MET A 6 22.806 -11.092 -2.390 1.00 0.00 C ATOM 28 CG MET A 6 21.505 -11.093 -3.199 1.00 0.00 C ATOM 29 SD MET A 6 21.445 -9.618 -4.246 1.00 0.00 S ATOM 30 CE MET A 6 19.687 -9.253 -4.021 1.00 0.00 C ATOM 31 H MET A 6 24.309 -11.550 0.242 1.00 0.00 H ATOM 32 HA MET A 6 22.116 -10.898 -0.359 1.00 0.00 H ATOM 33 1HB MET A 6 23.174 -10.079 -2.302 1.00 0.00 H ATOM 34 2HB MET A 6 23.542 -11.699 -2.894 1.00 0.00 H ATOM 35 1HG MET A 6 21.470 -11.976 -3.818 1.00 0.00 H ATOM 36 2HG MET A 6 20.662 -11.091 -2.524 1.00 0.00 H ATOM 37 1HE MET A 6 19.518 -8.193 -4.162 1.00 0.00 H ATOM 38 2HE MET A 6 19.384 -9.533 -3.025 1.00 0.00 H ATOM 39 3HE MET A 6 19.107 -9.813 -4.743 1.00 0.00 H ATOM 40 N ALA A 7 21.039 -13.258 0.046 1.00 0.00 N ATOM 41 CA ALA A 7 20.126 -14.438 0.044 1.00 0.00 C ATOM 42 C ALA A 7 19.202 -14.391 1.265 1.00 0.00 C ATOM 43 O ALA A 7 18.765 -15.410 1.764 1.00 0.00 O ATOM 44 CB ALA A 7 21.052 -15.653 0.119 1.00 0.00 C ATOM 45 H ALA A 7 21.203 -12.765 0.878 1.00 0.00 H ATOM 46 HA ALA A 7 19.550 -14.467 -0.866 1.00 0.00 H ATOM 47 1HB ALA A 7 21.441 -15.748 1.122 1.00 0.00 H ATOM 48 2HB ALA A 7 21.870 -15.525 -0.575 1.00 0.00 H ATOM 49 3HB ALA A 7 20.498 -16.543 -0.139 1.00 0.00 H ATOM 50 N ARG A 8 18.900 -13.216 1.749 1.00 0.00 N ATOM 51 CA ARG A 8 18.005 -13.109 2.938 1.00 0.00 C ATOM 52 C ARG A 8 16.541 -13.029 2.498 1.00 0.00 C ATOM 53 O ARG A 8 16.227 -12.537 1.432 1.00 0.00 O ATOM 54 CB ARG A 8 18.425 -11.814 3.637 1.00 0.00 C ATOM 55 CG ARG A 8 19.545 -12.114 4.637 1.00 0.00 C ATOM 56 CD ARG A 8 18.976 -12.096 6.057 1.00 0.00 C ATOM 57 NE ARG A 8 20.129 -12.425 6.941 1.00 0.00 N ATOM 58 CZ ARG A 8 19.916 -12.879 8.147 1.00 0.00 C ATOM 59 NH1 ARG A 8 19.771 -14.160 8.346 1.00 0.00 N ATOM 60 NH2 ARG A 8 19.845 -12.052 9.154 1.00 0.00 N ATOM 61 H ARG A 8 19.262 -12.407 1.334 1.00 0.00 H ATOM 62 HA ARG A 8 18.154 -13.948 3.599 1.00 0.00 H ATOM 63 1HB ARG A 8 18.778 -11.106 2.902 1.00 0.00 H ATOM 64 2HB ARG A 8 17.580 -11.398 4.163 1.00 0.00 H ATOM 65 1HG ARG A 8 19.963 -13.089 4.426 1.00 0.00 H ATOM 66 2HG ARG A 8 20.317 -11.365 4.550 1.00 0.00 H ATOM 67 1HD ARG A 8 18.586 -11.115 6.293 1.00 0.00 H ATOM 68 2HD ARG A 8 18.205 -12.843 6.163 1.00 0.00 H ATOM 69 HE ARG A 8 21.045 -12.303 6.618 1.00 0.00 H ATOM 70 1HH1 ARG A 8 19.825 -14.794 7.574 1.00 0.00 H ATOM 71 2HH1 ARG A 8 19.606 -14.509 9.268 1.00 0.00 H ATOM 72 1HH2 ARG A 8 19.954 -11.069 9.001 1.00 0.00 H ATOM 73 2HH2 ARG A 8 19.680 -12.400 10.077 1.00 0.00 H ATOM 74 N LYS A 9 15.644 -13.507 3.316 1.00 0.00 N ATOM 75 CA LYS A 9 14.200 -13.459 2.950 1.00 0.00 C ATOM 76 C LYS A 9 13.571 -12.159 3.456 1.00 0.00 C ATOM 77 O LYS A 9 14.258 -11.211 3.780 1.00 0.00 O ATOM 78 CB LYS A 9 13.574 -14.668 3.648 1.00 0.00 C ATOM 79 CG LYS A 9 13.119 -15.683 2.596 1.00 0.00 C ATOM 80 CD LYS A 9 13.490 -17.096 3.052 1.00 0.00 C ATOM 81 CE LYS A 9 13.729 -17.982 1.827 1.00 0.00 C ATOM 82 NZ LYS A 9 15.209 -18.034 1.674 1.00 0.00 N ATOM 83 H LYS A 9 15.919 -13.898 4.172 1.00 0.00 H ATOM 84 HA LYS A 9 14.078 -13.546 1.883 1.00 0.00 H ATOM 85 1HB LYS A 9 14.306 -15.125 4.299 1.00 0.00 H ATOM 86 2HB LYS A 9 12.723 -14.347 4.229 1.00 0.00 H ATOM 87 1HG LYS A 9 12.048 -15.612 2.471 1.00 0.00 H ATOM 88 2HG LYS A 9 13.606 -15.470 1.657 1.00 0.00 H ATOM 89 1HD LYS A 9 14.389 -17.057 3.650 1.00 0.00 H ATOM 90 2HD LYS A 9 12.683 -17.508 3.639 1.00 0.00 H ATOM 91 1HE LYS A 9 13.331 -18.974 1.998 1.00 0.00 H ATOM 92 2HE LYS A 9 13.282 -17.542 0.948 1.00 0.00 H ATOM 93 1HZ LYS A 9 15.547 -17.144 1.255 1.00 0.00 H ATOM 94 2HZ LYS A 9 15.465 -18.830 1.056 1.00 0.00 H ATOM 95 3HZ LYS A 9 15.650 -18.162 2.608 1.00 0.00 H ATOM 96 N ASP A 10 12.269 -12.105 3.526 1.00 0.00 N ATOM 97 CA ASP A 10 11.605 -10.862 4.010 1.00 0.00 C ATOM 98 C ASP A 10 10.207 -11.177 4.551 1.00 0.00 C ATOM 99 O ASP A 10 9.322 -11.551 3.808 1.00 0.00 O ATOM 100 CB ASP A 10 11.515 -9.962 2.779 1.00 0.00 C ATOM 101 CG ASP A 10 12.834 -9.206 2.610 1.00 0.00 C ATOM 102 OD1 ASP A 10 13.560 -9.523 1.683 1.00 0.00 O ATOM 103 OD2 ASP A 10 13.096 -8.323 3.410 1.00 0.00 O ATOM 104 H ASP A 10 11.729 -12.880 3.259 1.00 0.00 H ATOM 105 HA ASP A 10 12.207 -10.387 4.767 1.00 0.00 H ATOM 106 1HB ASP A 10 11.330 -10.567 1.902 1.00 0.00 H ATOM 107 2HB ASP A 10 10.711 -9.254 2.906 1.00 0.00 H ATOM 108 N PRO A 11 10.059 -11.009 5.839 1.00 0.00 N ATOM 109 CA PRO A 11 8.759 -11.274 6.498 1.00 0.00 C ATOM 110 C PRO A 11 7.764 -10.150 6.199 1.00 0.00 C ATOM 111 O PRO A 11 8.003 -9.296 5.369 1.00 0.00 O ATOM 112 CB PRO A 11 9.109 -11.304 7.982 1.00 0.00 C ATOM 113 CG PRO A 11 10.356 -10.487 8.110 1.00 0.00 C ATOM 114 CD PRO A 11 11.082 -10.564 6.792 1.00 0.00 C ATOM 115 HA PRO A 11 8.362 -12.228 6.192 1.00 0.00 H ATOM 116 1HB PRO A 11 8.310 -10.864 8.562 1.00 0.00 H ATOM 117 2HB PRO A 11 9.296 -12.315 8.304 1.00 0.00 H ATOM 118 1HG PRO A 11 10.101 -9.461 8.334 1.00 0.00 H ATOM 119 2HG PRO A 11 10.981 -10.891 8.891 1.00 0.00 H ATOM 120 1HD PRO A 11 11.462 -9.590 6.515 1.00 0.00 H ATOM 121 2HD PRO A 11 11.882 -11.284 6.840 1.00 0.00 H ATOM 122 N THR A 12 6.649 -10.144 6.876 1.00 0.00 N ATOM 123 CA THR A 12 5.635 -9.076 6.640 1.00 0.00 C ATOM 124 C THR A 12 5.689 -8.049 7.774 1.00 0.00 C ATOM 125 O THR A 12 5.570 -8.389 8.933 1.00 0.00 O ATOM 126 CB THR A 12 4.283 -9.794 6.639 1.00 0.00 C ATOM 127 OG1 THR A 12 4.487 -11.201 6.679 1.00 0.00 O ATOM 128 CG2 THR A 12 3.504 -9.428 5.373 1.00 0.00 C ATOM 129 H THR A 12 6.478 -10.841 7.542 1.00 0.00 H ATOM 130 HA THR A 12 5.802 -8.597 5.687 1.00 0.00 H ATOM 131 HB THR A 12 3.716 -9.489 7.502 1.00 0.00 H ATOM 132 HG1 THR A 12 4.597 -11.458 7.598 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.523 -8.357 5.237 1.00 0.00 H ATOM 134 2HG2 THR A 12 2.480 -9.761 5.472 1.00 0.00 H ATOM 135 3HG2 THR A 12 3.959 -9.909 4.520 1.00 0.00 H ATOM 136 N ILE A 13 5.869 -6.797 7.453 1.00 0.00 N ATOM 137 CA ILE A 13 5.927 -5.760 8.521 1.00 0.00 C ATOM 138 C ILE A 13 5.034 -4.576 8.145 1.00 0.00 C ATOM 139 O ILE A 13 4.210 -4.671 7.256 1.00 0.00 O ATOM 140 CB ILE A 13 7.395 -5.344 8.586 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.853 -4.878 7.204 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.247 -6.536 9.030 1.00 0.00 C ATOM 143 CD1 ILE A 13 8.267 -3.410 7.281 1.00 0.00 C ATOM 144 H ILE A 13 5.963 -6.536 6.513 1.00 0.00 H ATOM 145 HA ILE A 13 5.620 -6.178 9.467 1.00 0.00 H ATOM 146 HB ILE A 13 7.510 -4.538 9.298 1.00 0.00 H ATOM 147 1HG1 ILE A 13 8.693 -5.475 6.882 1.00 0.00 H ATOM 148 2HG1 ILE A 13 7.042 -4.985 6.499 1.00 0.00 H ATOM 149 1HG2 ILE A 13 9.237 -6.194 9.292 1.00 0.00 H ATOM 150 2HG2 ILE A 13 8.315 -7.253 8.224 1.00 0.00 H ATOM 151 3HG2 ILE A 13 7.790 -7.005 9.889 1.00 0.00 H ATOM 152 1HD1 ILE A 13 9.180 -3.264 6.726 1.00 0.00 H ATOM 153 2HD1 ILE A 13 8.426 -3.138 8.313 1.00 0.00 H ATOM 154 3HD1 ILE A 13 7.486 -2.793 6.863 1.00 0.00 H ATOM 155 N GLU A 14 5.184 -3.462 8.812 1.00 0.00 N ATOM 156 CA GLU A 14 4.332 -2.281 8.488 1.00 0.00 C ATOM 157 C GLU A 14 4.692 -1.107 9.398 1.00 0.00 C ATOM 158 O GLU A 14 5.616 -1.179 10.183 1.00 0.00 O ATOM 159 CB GLU A 14 2.898 -2.741 8.763 1.00 0.00 C ATOM 160 CG GLU A 14 1.916 -1.830 8.025 1.00 0.00 C ATOM 161 CD GLU A 14 0.746 -2.660 7.495 1.00 0.00 C ATOM 162 OE1 GLU A 14 -0.211 -2.067 7.026 1.00 0.00 O ATOM 163 OE2 GLU A 14 0.828 -3.874 7.567 1.00 0.00 O ATOM 164 H GLU A 14 5.854 -3.401 9.523 1.00 0.00 H ATOM 165 HA GLU A 14 4.440 -2.005 7.452 1.00 0.00 H ATOM 166 1HB GLU A 14 2.772 -3.757 8.424 1.00 0.00 H ATOM 167 2HB GLU A 14 2.703 -2.690 9.824 1.00 0.00 H ATOM 168 1HG GLU A 14 1.546 -1.076 8.705 1.00 0.00 H ATOM 169 2HG GLU A 14 2.419 -1.352 7.199 1.00 0.00 H ATOM 170 N PHE A 15 3.960 -0.030 9.302 1.00 0.00 N ATOM 171 CA PHE A 15 4.240 1.157 10.164 1.00 0.00 C ATOM 172 C PHE A 15 4.640 0.708 11.572 1.00 0.00 C ATOM 173 O PHE A 15 5.365 1.389 12.270 1.00 0.00 O ATOM 174 CB PHE A 15 2.918 1.922 10.215 1.00 0.00 C ATOM 175 CG PHE A 15 3.067 3.255 9.522 1.00 0.00 C ATOM 176 CD1 PHE A 15 3.876 3.370 8.385 1.00 0.00 C ATOM 177 CD2 PHE A 15 2.391 4.377 10.018 1.00 0.00 C ATOM 178 CE1 PHE A 15 4.009 4.608 7.744 1.00 0.00 C ATOM 179 CE2 PHE A 15 2.524 5.613 9.378 1.00 0.00 C ATOM 180 CZ PHE A 15 3.333 5.730 8.241 1.00 0.00 C ATOM 181 H PHE A 15 3.218 -0.001 8.665 1.00 0.00 H ATOM 182 HA PHE A 15 5.009 1.773 9.727 1.00 0.00 H ATOM 183 1HB PHE A 15 2.150 1.344 9.721 1.00 0.00 H ATOM 184 2HB PHE A 15 2.637 2.083 11.245 1.00 0.00 H ATOM 185 HD1 PHE A 15 4.397 2.505 8.003 1.00 0.00 H ATOM 186 HD2 PHE A 15 1.768 4.288 10.895 1.00 0.00 H ATOM 187 HE1 PHE A 15 4.632 4.699 6.867 1.00 0.00 H ATOM 188 HE2 PHE A 15 2.002 6.479 9.761 1.00 0.00 H ATOM 189 HZ PHE A 15 3.435 6.685 7.747 1.00 0.00 H ATOM 190 N CYS A 16 4.161 -0.429 11.999 1.00 0.00 N ATOM 191 CA CYS A 16 4.504 -0.915 13.364 1.00 0.00 C ATOM 192 C CYS A 16 5.610 -1.974 13.308 1.00 0.00 C ATOM 193 O CYS A 16 6.300 -2.208 14.280 1.00 0.00 O ATOM 194 CB CYS A 16 3.208 -1.525 13.898 1.00 0.00 C ATOM 195 SG CYS A 16 3.110 -1.264 15.685 1.00 0.00 S ATOM 196 H CYS A 16 3.570 -0.959 11.424 1.00 0.00 H ATOM 197 HA CYS A 16 4.804 -0.092 13.991 1.00 0.00 H ATOM 198 1HB CYS A 16 2.364 -1.053 13.416 1.00 0.00 H ATOM 199 2HB CYS A 16 3.195 -2.584 13.687 1.00 0.00 H ATOM 200 HG CYS A 16 2.736 -2.055 16.081 1.00 0.00 H ATOM 201 N GLN A 17 5.784 -2.623 12.190 1.00 0.00 N ATOM 202 CA GLN A 17 6.845 -3.665 12.106 1.00 0.00 C ATOM 203 C GLN A 17 8.044 -3.169 11.284 1.00 0.00 C ATOM 204 O GLN A 17 8.930 -3.930 10.952 1.00 0.00 O ATOM 205 CB GLN A 17 6.176 -4.871 11.446 1.00 0.00 C ATOM 206 CG GLN A 17 5.657 -5.817 12.528 1.00 0.00 C ATOM 207 CD GLN A 17 6.839 -6.466 13.249 1.00 0.00 C ATOM 208 OE1 GLN A 17 7.911 -5.897 13.316 1.00 0.00 O ATOM 209 NE2 GLN A 17 6.689 -7.642 13.793 1.00 0.00 N ATOM 210 H GLN A 17 5.217 -2.433 11.414 1.00 0.00 H ATOM 211 HA GLN A 17 7.171 -3.934 13.094 1.00 0.00 H ATOM 212 1HB GLN A 17 5.350 -4.539 10.837 1.00 0.00 H ATOM 213 2HB GLN A 17 6.893 -5.392 10.835 1.00 0.00 H ATOM 214 1HG GLN A 17 5.063 -5.258 13.238 1.00 0.00 H ATOM 215 2HG GLN A 17 5.049 -6.584 12.075 1.00 0.00 H ATOM 216 1HE2 GLN A 17 5.825 -8.100 13.736 1.00 0.00 H ATOM 217 2HE2 GLN A 17 7.439 -8.065 14.259 1.00 0.00 H ATOM 218 N LEU A 18 8.090 -1.899 10.968 1.00 0.00 N ATOM 219 CA LEU A 18 9.233 -1.353 10.195 1.00 0.00 C ATOM 220 C LEU A 18 10.558 -1.643 10.895 1.00 0.00 C ATOM 221 O LEU A 18 10.685 -2.590 11.648 1.00 0.00 O ATOM 222 CB LEU A 18 8.954 0.138 10.215 1.00 0.00 C ATOM 223 CG LEU A 18 8.437 0.609 8.867 1.00 0.00 C ATOM 224 CD1 LEU A 18 9.614 0.960 7.957 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.571 -0.465 8.194 1.00 0.00 C ATOM 226 H LEU A 18 7.372 -1.286 11.244 1.00 0.00 H ATOM 227 HA LEU A 18 9.237 -1.721 9.185 1.00 0.00 H ATOM 228 1HB LEU A 18 8.209 0.348 10.969 1.00 0.00 H ATOM 229 2HB LEU A 18 9.854 0.672 10.457 1.00 0.00 H ATOM 230 HG LEU A 18 7.846 1.477 9.041 1.00 0.00 H ATOM 231 1HD1 LEU A 18 10.519 1.012 8.545 1.00 0.00 H ATOM 232 2HD1 LEU A 18 9.433 1.914 7.486 1.00 0.00 H ATOM 233 3HD1 LEU A 18 9.721 0.198 7.198 1.00 0.00 H ATOM 234 1HD2 LEU A 18 6.686 -0.003 7.784 1.00 0.00 H ATOM 235 2HD2 LEU A 18 7.285 -1.210 8.920 1.00 0.00 H ATOM 236 3HD2 LEU A 18 8.133 -0.934 7.400 1.00 0.00 H ATOM 237 N GLY A 19 11.546 -0.820 10.669 1.00 0.00 N ATOM 238 CA GLY A 19 12.854 -1.051 11.347 1.00 0.00 C ATOM 239 C GLY A 19 14.039 -0.722 10.435 1.00 0.00 C ATOM 240 O GLY A 19 15.161 -1.086 10.723 1.00 0.00 O ATOM 241 H GLY A 19 11.418 -0.051 10.070 1.00 0.00 H ATOM 242 1HA GLY A 19 12.909 -0.438 12.233 1.00 0.00 H ATOM 243 2HA GLY A 19 12.916 -2.083 11.629 1.00 0.00 H ATOM 244 N LEU A 20 13.817 -0.048 9.345 1.00 0.00 N ATOM 245 CA LEU A 20 14.956 0.283 8.444 1.00 0.00 C ATOM 246 C LEU A 20 16.088 0.915 9.257 1.00 0.00 C ATOM 247 O LEU A 20 16.015 1.033 10.464 1.00 0.00 O ATOM 248 CB LEU A 20 14.421 1.320 7.449 1.00 0.00 C ATOM 249 CG LEU A 20 14.603 0.855 5.998 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.370 2.040 5.061 1.00 0.00 C ATOM 251 CD2 LEU A 20 16.019 0.342 5.758 1.00 0.00 C ATOM 252 H LEU A 20 12.917 0.231 9.119 1.00 0.00 H ATOM 253 HA LEU A 20 15.291 -0.600 7.932 1.00 0.00 H ATOM 254 1HB LEU A 20 13.371 1.487 7.638 1.00 0.00 H ATOM 255 2HB LEU A 20 14.958 2.247 7.589 1.00 0.00 H ATOM 256 HG LEU A 20 13.894 0.074 5.780 1.00 0.00 H ATOM 257 1HD1 LEU A 20 15.070 1.987 4.237 1.00 0.00 H ATOM 258 2HD1 LEU A 20 14.523 2.961 5.604 1.00 0.00 H ATOM 259 3HD1 LEU A 20 13.363 2.011 4.682 1.00 0.00 H ATOM 260 1HD2 LEU A 20 16.661 1.176 5.518 1.00 0.00 H ATOM 261 2HD2 LEU A 20 16.007 -0.351 4.931 1.00 0.00 H ATOM 262 3HD2 LEU A 20 16.386 -0.154 6.637 1.00 0.00 H ATOM 263 N ASP A 21 17.119 1.351 8.596 1.00 0.00 N ATOM 264 CA ASP A 21 18.246 2.005 9.319 1.00 0.00 C ATOM 265 C ASP A 21 18.324 3.473 8.916 1.00 0.00 C ATOM 266 O ASP A 21 17.725 4.336 9.526 1.00 0.00 O ATOM 267 CB ASP A 21 19.500 1.249 8.877 1.00 0.00 C ATOM 268 CG ASP A 21 19.941 0.298 9.990 1.00 0.00 C ATOM 269 OD1 ASP A 21 21.124 0.278 10.290 1.00 0.00 O ATOM 270 OD2 ASP A 21 19.090 -0.393 10.522 1.00 0.00 O ATOM 271 H ASP A 21 17.143 1.264 7.617 1.00 0.00 H ATOM 272 HA ASP A 21 18.119 1.919 10.376 1.00 0.00 H ATOM 273 1HB ASP A 21 19.280 0.683 7.984 1.00 0.00 H ATOM 274 2HB ASP A 21 20.293 1.954 8.673 1.00 0.00 H ATOM 275 N THR A 22 19.047 3.748 7.881 1.00 0.00 N ATOM 276 CA THR A 22 19.173 5.144 7.391 1.00 0.00 C ATOM 277 C THR A 22 19.358 5.121 5.886 1.00 0.00 C ATOM 278 O THR A 22 18.418 5.189 5.123 1.00 0.00 O ATOM 279 CB THR A 22 20.413 5.712 8.087 1.00 0.00 C ATOM 280 OG1 THR A 22 20.116 5.962 9.453 1.00 0.00 O ATOM 281 CG2 THR A 22 20.821 7.016 7.403 1.00 0.00 C ATOM 282 H THR A 22 19.499 3.025 7.412 1.00 0.00 H ATOM 283 HA THR A 22 18.314 5.712 7.645 1.00 0.00 H ATOM 284 HB THR A 22 21.224 5.004 8.016 1.00 0.00 H ATOM 285 HG1 THR A 22 20.938 5.917 9.947 1.00 0.00 H ATOM 286 1HG2 THR A 22 19.981 7.410 6.850 1.00 0.00 H ATOM 287 2HG2 THR A 22 21.640 6.826 6.725 1.00 0.00 H ATOM 288 3HG2 THR A 22 21.129 7.733 8.149 1.00 0.00 H ATOM 289 N PHE A 23 20.564 4.980 5.464 1.00 0.00 N ATOM 290 CA PHE A 23 20.844 4.899 4.009 1.00 0.00 C ATOM 291 C PHE A 23 20.422 3.521 3.501 1.00 0.00 C ATOM 292 O PHE A 23 20.512 3.211 2.330 1.00 0.00 O ATOM 293 CB PHE A 23 22.353 5.046 3.912 1.00 0.00 C ATOM 294 CG PHE A 23 22.711 5.980 2.783 1.00 0.00 C ATOM 295 CD1 PHE A 23 23.028 5.470 1.519 1.00 0.00 C ATOM 296 CD2 PHE A 23 22.727 7.362 3.005 1.00 0.00 C ATOM 297 CE1 PHE A 23 23.362 6.342 0.477 1.00 0.00 C ATOM 298 CE2 PHE A 23 23.061 8.234 1.963 1.00 0.00 C ATOM 299 CZ PHE A 23 23.379 7.725 0.699 1.00 0.00 C ATOM 300 H PHE A 23 21.289 4.893 6.112 1.00 0.00 H ATOM 301 HA PHE A 23 20.345 5.684 3.473 1.00 0.00 H ATOM 302 1HB PHE A 23 22.736 5.441 4.842 1.00 0.00 H ATOM 303 2HB PHE A 23 22.782 4.072 3.732 1.00 0.00 H ATOM 304 HD1 PHE A 23 23.014 4.403 1.349 1.00 0.00 H ATOM 305 HD2 PHE A 23 22.482 7.756 3.980 1.00 0.00 H ATOM 306 HE1 PHE A 23 23.607 5.948 -0.499 1.00 0.00 H ATOM 307 HE2 PHE A 23 23.073 9.300 2.135 1.00 0.00 H ATOM 308 HZ PHE A 23 23.636 8.398 -0.105 1.00 0.00 H ATOM 309 N GLU A 24 19.997 2.690 4.403 1.00 0.00 N ATOM 310 CA GLU A 24 19.594 1.321 4.073 1.00 0.00 C ATOM 311 C GLU A 24 18.369 1.268 3.176 1.00 0.00 C ATOM 312 O GLU A 24 18.010 2.202 2.491 1.00 0.00 O ATOM 313 CB GLU A 24 19.283 0.714 5.441 1.00 0.00 C ATOM 314 CG GLU A 24 20.443 -0.177 5.860 1.00 0.00 C ATOM 315 CD GLU A 24 21.321 0.563 6.870 1.00 0.00 C ATOM 316 OE1 GLU A 24 21.548 1.744 6.671 1.00 0.00 O ATOM 317 OE2 GLU A 24 21.747 -0.063 7.826 1.00 0.00 O ATOM 318 H GLU A 24 19.966 2.959 5.326 1.00 0.00 H ATOM 319 HA GLU A 24 20.407 0.786 3.623 1.00 0.00 H ATOM 320 1HB GLU A 24 19.158 1.508 6.165 1.00 0.00 H ATOM 321 2HB GLU A 24 18.377 0.132 5.394 1.00 0.00 H ATOM 322 1HG GLU A 24 20.059 -1.082 6.304 1.00 0.00 H ATOM 323 2HG GLU A 24 21.032 -0.420 4.991 1.00 0.00 H ATOM 324 N THR A 25 17.761 0.135 3.200 1.00 0.00 N ATOM 325 CA THR A 25 16.546 -0.148 2.383 1.00 0.00 C ATOM 326 C THR A 25 16.259 -1.648 2.493 1.00 0.00 C ATOM 327 O THR A 25 17.114 -2.409 2.896 1.00 0.00 O ATOM 328 CB THR A 25 16.924 0.243 0.945 1.00 0.00 C ATOM 329 OG1 THR A 25 16.623 1.615 0.736 1.00 0.00 O ATOM 330 CG2 THR A 25 16.138 -0.603 -0.065 1.00 0.00 C ATOM 331 H THR A 25 18.127 -0.562 3.775 1.00 0.00 H ATOM 332 HA THR A 25 15.706 0.433 2.728 1.00 0.00 H ATOM 333 HB THR A 25 17.980 0.081 0.796 1.00 0.00 H ATOM 334 HG1 THR A 25 16.702 2.069 1.580 1.00 0.00 H ATOM 335 1HG2 THR A 25 16.317 -1.650 0.129 1.00 0.00 H ATOM 336 2HG2 THR A 25 16.462 -0.361 -1.066 1.00 0.00 H ATOM 337 3HG2 THR A 25 15.083 -0.395 0.033 1.00 0.00 H ATOM 338 N LYS A 26 15.083 -2.094 2.152 1.00 0.00 N ATOM 339 CA LYS A 26 14.808 -3.554 2.268 1.00 0.00 C ATOM 340 C LYS A 26 13.622 -3.975 1.424 1.00 0.00 C ATOM 341 O LYS A 26 13.130 -3.253 0.580 1.00 0.00 O ATOM 342 CB LYS A 26 14.473 -3.799 3.735 1.00 0.00 C ATOM 343 CG LYS A 26 15.656 -4.464 4.434 1.00 0.00 C ATOM 344 CD LYS A 26 15.450 -4.418 5.951 1.00 0.00 C ATOM 345 CE LYS A 26 15.482 -2.965 6.437 1.00 0.00 C ATOM 346 NZ LYS A 26 15.134 -3.030 7.885 1.00 0.00 N ATOM 347 H LYS A 26 14.392 -1.481 1.828 1.00 0.00 H ATOM 348 HA LYS A 26 15.680 -4.125 1.999 1.00 0.00 H ATOM 349 1HB LYS A 26 14.246 -2.865 4.206 1.00 0.00 H ATOM 350 2HB LYS A 26 13.611 -4.447 3.802 1.00 0.00 H ATOM 351 1HG LYS A 26 15.730 -5.491 4.111 1.00 0.00 H ATOM 352 2HG LYS A 26 16.559 -3.942 4.179 1.00 0.00 H ATOM 353 1HD LYS A 26 14.493 -4.860 6.194 1.00 0.00 H ATOM 354 2HD LYS A 26 16.237 -4.976 6.436 1.00 0.00 H ATOM 355 1HE LYS A 26 16.471 -2.546 6.305 1.00 0.00 H ATOM 356 2HE LYS A 26 14.751 -2.373 5.911 1.00 0.00 H ATOM 357 1HZ LYS A 26 15.997 -2.922 8.455 1.00 0.00 H ATOM 358 2HZ LYS A 26 14.691 -3.949 8.096 1.00 0.00 H ATOM 359 3HZ LYS A 26 14.471 -2.264 8.117 1.00 0.00 H ATOM 360 N TYR A 27 13.159 -5.154 1.689 1.00 0.00 N ATOM 361 CA TYR A 27 11.980 -5.701 0.962 1.00 0.00 C ATOM 362 C TYR A 27 10.936 -6.147 1.982 1.00 0.00 C ATOM 363 O TYR A 27 11.204 -6.976 2.829 1.00 0.00 O ATOM 364 CB TYR A 27 12.503 -6.903 0.168 1.00 0.00 C ATOM 365 CG TYR A 27 13.871 -6.598 -0.390 1.00 0.00 C ATOM 366 CD1 TYR A 27 14.986 -7.317 0.061 1.00 0.00 C ATOM 367 CD2 TYR A 27 14.027 -5.600 -1.359 1.00 0.00 C ATOM 368 CE1 TYR A 27 16.255 -7.036 -0.459 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.295 -5.323 -1.876 1.00 0.00 C ATOM 370 CZ TYR A 27 16.409 -6.042 -1.427 1.00 0.00 C ATOM 371 OH TYR A 27 17.660 -5.765 -1.936 1.00 0.00 O ATOM 372 H TYR A 27 13.585 -5.679 2.401 1.00 0.00 H ATOM 373 HA TYR A 27 11.569 -4.962 0.293 1.00 0.00 H ATOM 374 1HB TYR A 27 12.564 -7.763 0.816 1.00 0.00 H ATOM 375 2HB TYR A 27 11.825 -7.117 -0.645 1.00 0.00 H ATOM 376 HD1 TYR A 27 14.867 -8.087 0.809 1.00 0.00 H ATOM 377 HD2 TYR A 27 13.168 -5.047 -1.708 1.00 0.00 H ATOM 378 HE1 TYR A 27 17.116 -7.592 -0.120 1.00 0.00 H ATOM 379 HE2 TYR A 27 15.424 -4.561 -2.641 1.00 0.00 H ATOM 380 HH TYR A 27 18.161 -5.308 -1.257 1.00 0.00 H ATOM 381 N ILE A 28 9.755 -5.605 1.930 1.00 0.00 N ATOM 382 CA ILE A 28 8.726 -6.014 2.925 1.00 0.00 C ATOM 383 C ILE A 28 7.322 -5.945 2.321 1.00 0.00 C ATOM 384 O ILE A 28 7.070 -5.230 1.371 1.00 0.00 O ATOM 385 CB ILE A 28 8.874 -5.019 4.080 1.00 0.00 C ATOM 386 CG1 ILE A 28 9.102 -3.609 3.522 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.073 -5.422 4.945 1.00 0.00 C ATOM 388 CD1 ILE A 28 8.522 -2.575 4.487 1.00 0.00 C ATOM 389 H ILE A 28 9.550 -4.929 1.251 1.00 0.00 H ATOM 390 HA ILE A 28 8.928 -7.012 3.280 1.00 0.00 H ATOM 391 HB ILE A 28 7.977 -5.031 4.682 1.00 0.00 H ATOM 392 1HG1 ILE A 28 10.161 -3.437 3.403 1.00 0.00 H ATOM 393 2HG1 ILE A 28 8.612 -3.518 2.565 1.00 0.00 H ATOM 394 1HG2 ILE A 28 9.969 -6.456 5.246 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.111 -4.794 5.823 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.985 -5.302 4.376 1.00 0.00 H ATOM 397 1HD1 ILE A 28 7.706 -3.015 5.039 1.00 0.00 H ATOM 398 2HD1 ILE A 28 8.163 -1.724 3.929 1.00 0.00 H ATOM 399 3HD1 ILE A 28 9.291 -2.255 5.174 1.00 0.00 H ATOM 400 N THR A 29 6.408 -6.695 2.870 1.00 0.00 N ATOM 401 CA THR A 29 5.012 -6.699 2.351 1.00 0.00 C ATOM 402 C THR A 29 4.123 -5.835 3.240 1.00 0.00 C ATOM 403 O THR A 29 4.116 -5.973 4.447 1.00 0.00 O ATOM 404 CB THR A 29 4.576 -8.158 2.437 1.00 0.00 C ATOM 405 OG1 THR A 29 5.316 -8.927 1.500 1.00 0.00 O ATOM 406 CG2 THR A 29 3.082 -8.265 2.128 1.00 0.00 C ATOM 407 H THR A 29 6.642 -7.263 3.635 1.00 0.00 H ATOM 408 HA THR A 29 4.972 -6.359 1.327 1.00 0.00 H ATOM 409 HB THR A 29 4.761 -8.528 3.435 1.00 0.00 H ATOM 410 HG1 THR A 29 6.249 -8.789 1.673 1.00 0.00 H ATOM 411 1HG2 THR A 29 2.575 -8.725 2.962 1.00 0.00 H ATOM 412 2HG2 THR A 29 2.940 -8.867 1.243 1.00 0.00 H ATOM 413 3HG2 THR A 29 2.677 -7.277 1.960 1.00 0.00 H ATOM 414 N MET A 30 3.367 -4.954 2.656 1.00 0.00 N ATOM 415 CA MET A 30 2.473 -4.096 3.475 1.00 0.00 C ATOM 416 C MET A 30 1.029 -4.556 3.298 1.00 0.00 C ATOM 417 O MET A 30 0.585 -4.836 2.201 1.00 0.00 O ATOM 418 CB MET A 30 2.665 -2.684 2.925 1.00 0.00 C ATOM 419 CG MET A 30 4.105 -2.231 3.177 1.00 0.00 C ATOM 420 SD MET A 30 4.139 -0.440 3.443 1.00 0.00 S ATOM 421 CE MET A 30 3.641 -0.457 5.184 1.00 0.00 C ATOM 422 H MET A 30 3.380 -4.861 1.681 1.00 0.00 H ATOM 423 HA MET A 30 2.760 -4.133 4.514 1.00 0.00 H ATOM 424 1HB MET A 30 2.467 -2.681 1.863 1.00 0.00 H ATOM 425 2HB MET A 30 1.985 -2.008 3.421 1.00 0.00 H ATOM 426 1HG MET A 30 4.493 -2.732 4.052 1.00 0.00 H ATOM 427 2HG MET A 30 4.715 -2.478 2.321 1.00 0.00 H ATOM 428 1HE MET A 30 4.429 -0.028 5.788 1.00 0.00 H ATOM 429 2HE MET A 30 3.463 -1.472 5.498 1.00 0.00 H ATOM 430 3HE MET A 30 2.735 0.120 5.304 1.00 0.00 H ATOM 431 N PHE A 31 0.292 -4.645 4.366 1.00 0.00 N ATOM 432 CA PHE A 31 -1.121 -5.095 4.255 1.00 0.00 C ATOM 433 C PHE A 31 -2.051 -4.064 4.903 1.00 0.00 C ATOM 434 O PHE A 31 -1.809 -3.606 6.003 1.00 0.00 O ATOM 435 CB PHE A 31 -1.173 -6.415 5.029 1.00 0.00 C ATOM 436 CG PHE A 31 -1.148 -7.578 4.066 1.00 0.00 C ATOM 437 CD1 PHE A 31 -2.322 -7.969 3.412 1.00 0.00 C ATOM 438 CD2 PHE A 31 0.047 -8.268 3.834 1.00 0.00 C ATOM 439 CE1 PHE A 31 -2.300 -9.051 2.524 1.00 0.00 C ATOM 440 CE2 PHE A 31 0.070 -9.348 2.946 1.00 0.00 C ATOM 441 CZ PHE A 31 -1.103 -9.741 2.290 1.00 0.00 C ATOM 442 H PHE A 31 0.668 -4.419 5.243 1.00 0.00 H ATOM 443 HA PHE A 31 -1.383 -5.259 3.218 1.00 0.00 H ATOM 444 1HB PHE A 31 -0.319 -6.478 5.688 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.080 -6.453 5.614 1.00 0.00 H ATOM 446 HD1 PHE A 31 -3.245 -7.437 3.593 1.00 0.00 H ATOM 447 HD2 PHE A 31 0.953 -7.966 4.340 1.00 0.00 H ATOM 448 HE1 PHE A 31 -3.205 -9.354 2.018 1.00 0.00 H ATOM 449 HE2 PHE A 31 0.994 -9.881 2.766 1.00 0.00 H ATOM 450 HZ PHE A 31 -1.085 -10.576 1.604 1.00 0.00 H ATOM 451 N GLY A 32 -3.112 -3.696 4.240 1.00 0.00 N ATOM 452 CA GLY A 32 -4.045 -2.696 4.836 1.00 0.00 C ATOM 453 C GLY A 32 -5.097 -2.283 3.805 1.00 0.00 C ATOM 454 O GLY A 32 -5.051 -2.684 2.659 1.00 0.00 O ATOM 455 H GLY A 32 -3.296 -4.075 3.355 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.535 -3.132 5.695 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.489 -1.824 5.144 1.00 0.00 H ATOM 458 N MET A 33 -6.047 -1.481 4.207 1.00 0.00 N ATOM 459 CA MET A 33 -7.106 -1.036 3.256 1.00 0.00 C ATOM 460 C MET A 33 -6.679 0.261 2.566 1.00 0.00 C ATOM 461 O MET A 33 -5.989 1.081 3.136 1.00 0.00 O ATOM 462 CB MET A 33 -8.345 -0.805 4.124 1.00 0.00 C ATOM 463 CG MET A 33 -9.410 -0.064 3.314 1.00 0.00 C ATOM 464 SD MET A 33 -10.895 0.155 4.328 1.00 0.00 S ATOM 465 CE MET A 33 -11.016 1.955 4.177 1.00 0.00 C ATOM 466 H MET A 33 -6.064 -1.171 5.136 1.00 0.00 H ATOM 467 HA MET A 33 -7.305 -1.805 2.526 1.00 0.00 H ATOM 468 1HB MET A 33 -8.738 -1.759 4.448 1.00 0.00 H ATOM 469 2HB MET A 33 -8.074 -0.215 4.986 1.00 0.00 H ATOM 470 1HG MET A 33 -9.031 0.903 3.017 1.00 0.00 H ATOM 471 2HG MET A 33 -9.659 -0.639 2.434 1.00 0.00 H ATOM 472 1HE MET A 33 -11.897 2.300 4.702 1.00 0.00 H ATOM 473 2HE MET A 33 -11.091 2.228 3.137 1.00 0.00 H ATOM 474 3HE MET A 33 -10.134 2.411 4.605 1.00 0.00 H ATOM 475 N LEU A 34 -7.085 0.455 1.345 1.00 0.00 N ATOM 476 CA LEU A 34 -6.705 1.695 0.623 1.00 0.00 C ATOM 477 C LEU A 34 -7.658 2.830 1.002 1.00 0.00 C ATOM 478 O LEU A 34 -8.854 2.646 1.112 1.00 0.00 O ATOM 479 CB LEU A 34 -6.822 1.318 -0.858 1.00 0.00 C ATOM 480 CG LEU A 34 -7.174 2.549 -1.686 1.00 0.00 C ATOM 481 CD1 LEU A 34 -6.017 3.546 -1.631 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.423 2.137 -3.137 1.00 0.00 C ATOM 483 H LEU A 34 -7.644 -0.213 0.899 1.00 0.00 H ATOM 484 HA LEU A 34 -5.687 1.976 0.851 1.00 0.00 H ATOM 485 1HB LEU A 34 -5.880 0.914 -1.200 1.00 0.00 H ATOM 486 2HB LEU A 34 -7.595 0.574 -0.978 1.00 0.00 H ATOM 487 HG LEU A 34 -8.063 3.005 -1.279 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -5.465 3.510 -2.558 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -5.361 3.293 -0.811 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -6.410 4.538 -1.484 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -7.837 2.971 -3.683 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -8.117 1.309 -3.163 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -6.489 1.838 -3.590 1.00 0.00 H ATOM 494 N VAL A 35 -7.128 4.003 1.195 1.00 0.00 N ATOM 495 CA VAL A 35 -7.988 5.159 1.563 1.00 0.00 C ATOM 496 C VAL A 35 -8.038 6.153 0.410 1.00 0.00 C ATOM 497 O VAL A 35 -9.041 6.799 0.179 1.00 0.00 O ATOM 498 CB VAL A 35 -7.306 5.797 2.771 1.00 0.00 C ATOM 499 CG1 VAL A 35 -8.265 6.790 3.436 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.919 4.705 3.768 1.00 0.00 C ATOM 501 H VAL A 35 -6.163 4.123 1.095 1.00 0.00 H ATOM 502 HA VAL A 35 -8.979 4.829 1.828 1.00 0.00 H ATOM 503 HB VAL A 35 -6.419 6.319 2.445 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -9.274 6.411 3.380 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -8.209 7.742 2.925 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -7.985 6.922 4.472 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -7.787 4.106 4.000 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -6.544 5.160 4.673 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -6.154 4.078 3.335 1.00 0.00 H ATOM 510 N SER A 36 -6.961 6.293 -0.316 1.00 0.00 N ATOM 511 CA SER A 36 -6.974 7.266 -1.450 1.00 0.00 C ATOM 512 C SER A 36 -5.960 6.888 -2.533 1.00 0.00 C ATOM 513 O SER A 36 -5.195 5.955 -2.396 1.00 0.00 O ATOM 514 CB SER A 36 -6.599 8.606 -0.824 1.00 0.00 C ATOM 515 OG SER A 36 -5.196 8.639 -0.595 1.00 0.00 O ATOM 516 H SER A 36 -6.151 5.762 -0.113 1.00 0.00 H ATOM 517 HA SER A 36 -7.965 7.330 -1.872 1.00 0.00 H ATOM 518 1HB SER A 36 -6.867 9.407 -1.494 1.00 0.00 H ATOM 519 2HB SER A 36 -7.130 8.726 0.108 1.00 0.00 H ATOM 520 HG SER A 36 -4.830 9.370 -1.098 1.00 0.00 H ATOM 521 N CYS A 37 -5.955 7.624 -3.612 1.00 0.00 N ATOM 522 CA CYS A 37 -5.002 7.335 -4.722 1.00 0.00 C ATOM 523 C CYS A 37 -4.855 8.567 -5.620 1.00 0.00 C ATOM 524 O CYS A 37 -5.823 9.219 -5.957 1.00 0.00 O ATOM 525 CB CYS A 37 -5.639 6.185 -5.499 1.00 0.00 C ATOM 526 SG CYS A 37 -4.766 5.963 -7.069 1.00 0.00 S ATOM 527 H CYS A 37 -6.582 8.374 -3.689 1.00 0.00 H ATOM 528 HA CYS A 37 -4.044 7.033 -4.332 1.00 0.00 H ATOM 529 1HB CYS A 37 -5.572 5.276 -4.918 1.00 0.00 H ATOM 530 2HB CYS A 37 -6.676 6.414 -5.694 1.00 0.00 H ATOM 531 HG CYS A 37 -4.625 5.022 -7.200 1.00 0.00 H ATOM 532 N SER A 38 -3.654 8.892 -6.011 1.00 0.00 N ATOM 533 CA SER A 38 -3.455 10.083 -6.886 1.00 0.00 C ATOM 534 C SER A 38 -2.920 9.654 -8.254 1.00 0.00 C ATOM 535 O SER A 38 -1.733 9.459 -8.437 1.00 0.00 O ATOM 536 CB SER A 38 -2.432 10.947 -6.153 1.00 0.00 C ATOM 537 OG SER A 38 -2.958 12.256 -5.986 1.00 0.00 O ATOM 538 H SER A 38 -2.883 8.355 -5.730 1.00 0.00 H ATOM 539 HA SER A 38 -4.381 10.624 -6.997 1.00 0.00 H ATOM 540 1HB SER A 38 -2.229 10.521 -5.186 1.00 0.00 H ATOM 541 2HB SER A 38 -1.517 10.985 -6.729 1.00 0.00 H ATOM 542 HG SER A 38 -3.651 12.215 -5.322 1.00 0.00 H ATOM 543 N PHE A 39 -3.790 9.506 -9.213 1.00 0.00 N ATOM 544 CA PHE A 39 -3.349 9.087 -10.575 1.00 0.00 C ATOM 545 C PHE A 39 -2.695 10.259 -11.314 1.00 0.00 C ATOM 546 O PHE A 39 -1.767 10.082 -12.079 1.00 0.00 O ATOM 547 CB PHE A 39 -4.635 8.664 -11.282 1.00 0.00 C ATOM 548 CG PHE A 39 -5.524 9.871 -11.452 1.00 0.00 C ATOM 549 CD1 PHE A 39 -5.360 10.709 -12.563 1.00 0.00 C ATOM 550 CD2 PHE A 39 -6.510 10.155 -10.499 1.00 0.00 C ATOM 551 CE1 PHE A 39 -6.181 11.831 -12.719 1.00 0.00 C ATOM 552 CE2 PHE A 39 -7.333 11.277 -10.658 1.00 0.00 C ATOM 553 CZ PHE A 39 -7.167 12.114 -11.768 1.00 0.00 C ATOM 554 H PHE A 39 -4.740 9.667 -9.039 1.00 0.00 H ATOM 555 HA PHE A 39 -2.672 8.252 -10.513 1.00 0.00 H ATOM 556 1HB PHE A 39 -4.395 8.250 -12.250 1.00 0.00 H ATOM 557 2HB PHE A 39 -5.146 7.922 -10.687 1.00 0.00 H ATOM 558 HD1 PHE A 39 -4.599 10.489 -13.297 1.00 0.00 H ATOM 559 HD2 PHE A 39 -6.637 9.508 -9.643 1.00 0.00 H ATOM 560 HE1 PHE A 39 -6.054 12.477 -13.575 1.00 0.00 H ATOM 561 HE2 PHE A 39 -8.094 11.495 -9.923 1.00 0.00 H ATOM 562 HZ PHE A 39 -7.801 12.980 -11.889 1.00 0.00 H ATOM 563 N ASP A 40 -3.177 11.451 -11.098 1.00 0.00 N ATOM 564 CA ASP A 40 -2.592 12.634 -11.796 1.00 0.00 C ATOM 565 C ASP A 40 -1.074 12.682 -11.606 1.00 0.00 C ATOM 566 O ASP A 40 -0.347 13.091 -12.489 1.00 0.00 O ATOM 567 CB ASP A 40 -3.249 13.847 -11.136 1.00 0.00 C ATOM 568 CG ASP A 40 -2.604 15.127 -11.670 1.00 0.00 C ATOM 569 OD1 ASP A 40 -1.476 15.400 -11.294 1.00 0.00 O ATOM 570 OD2 ASP A 40 -3.249 15.813 -12.445 1.00 0.00 O ATOM 571 H ASP A 40 -3.930 11.570 -10.483 1.00 0.00 H ATOM 572 HA ASP A 40 -2.838 12.610 -12.846 1.00 0.00 H ATOM 573 1HB ASP A 40 -4.305 13.852 -11.364 1.00 0.00 H ATOM 574 2HB ASP A 40 -3.110 13.795 -10.067 1.00 0.00 H ATOM 575 N LYS A 41 -0.589 12.278 -10.463 1.00 0.00 N ATOM 576 CA LYS A 41 0.883 12.318 -10.230 1.00 0.00 C ATOM 577 C LYS A 41 1.630 11.819 -11.473 1.00 0.00 C ATOM 578 O LYS A 41 1.463 10.689 -11.888 1.00 0.00 O ATOM 579 CB LYS A 41 1.127 11.389 -9.041 1.00 0.00 C ATOM 580 CG LYS A 41 0.945 12.167 -7.735 1.00 0.00 C ATOM 581 CD LYS A 41 2.055 13.215 -7.594 1.00 0.00 C ATOM 582 CE LYS A 41 1.742 14.134 -6.410 1.00 0.00 C ATOM 583 NZ LYS A 41 2.530 13.581 -5.274 1.00 0.00 N ATOM 584 H LYS A 41 -1.189 11.960 -9.758 1.00 0.00 H ATOM 585 HA LYS A 41 1.190 13.318 -9.983 1.00 0.00 H ATOM 586 1HB LYS A 41 0.424 10.570 -9.075 1.00 0.00 H ATOM 587 2HB LYS A 41 2.134 11.001 -9.089 1.00 0.00 H ATOM 588 1HG LYS A 41 -0.017 12.658 -7.739 1.00 0.00 H ATOM 589 2HG LYS A 41 0.995 11.483 -6.901 1.00 0.00 H ATOM 590 1HD LYS A 41 2.999 12.719 -7.427 1.00 0.00 H ATOM 591 2HD LYS A 41 2.113 13.805 -8.497 1.00 0.00 H ATOM 592 1HE LYS A 41 2.053 15.148 -6.629 1.00 0.00 H ATOM 593 2HE LYS A 41 0.689 14.105 -6.178 1.00 0.00 H ATOM 594 1HZ LYS A 41 2.131 12.664 -4.989 1.00 0.00 H ATOM 595 2HZ LYS A 41 2.491 14.242 -4.470 1.00 0.00 H ATOM 596 3HZ LYS A 41 3.518 13.451 -5.568 1.00 0.00 H ATOM 597 N PRO A 42 2.423 12.693 -12.030 1.00 0.00 N ATOM 598 CA PRO A 42 3.205 12.359 -13.249 1.00 0.00 C ATOM 599 C PRO A 42 4.332 11.368 -12.946 1.00 0.00 C ATOM 600 O PRO A 42 4.914 10.795 -13.845 1.00 0.00 O ATOM 601 CB PRO A 42 3.784 13.700 -13.679 1.00 0.00 C ATOM 602 CG PRO A 42 3.830 14.503 -12.428 1.00 0.00 C ATOM 603 CD PRO A 42 2.668 14.065 -11.585 1.00 0.00 C ATOM 604 HA PRO A 42 2.563 11.986 -14.015 1.00 0.00 H ATOM 605 1HB PRO A 42 4.779 13.566 -14.082 1.00 0.00 H ATOM 606 2HB PRO A 42 3.142 14.177 -14.403 1.00 0.00 H ATOM 607 1HG PRO A 42 4.754 14.309 -11.908 1.00 0.00 H ATOM 608 2HG PRO A 42 3.741 15.549 -12.659 1.00 0.00 H ATOM 609 1HD PRO A 42 2.930 14.088 -10.535 1.00 0.00 H ATOM 610 2HD PRO A 42 1.802 14.679 -11.778 1.00 0.00 H ATOM 611 N ALA A 43 4.663 11.169 -11.699 1.00 0.00 N ATOM 612 CA ALA A 43 5.775 10.224 -11.383 1.00 0.00 C ATOM 613 C ALA A 43 5.251 8.914 -10.800 1.00 0.00 C ATOM 614 O ALA A 43 6.004 7.990 -10.578 1.00 0.00 O ATOM 615 CB ALA A 43 6.643 10.951 -10.354 1.00 0.00 C ATOM 616 H ALA A 43 4.198 11.646 -10.980 1.00 0.00 H ATOM 617 HA ALA A 43 6.348 10.025 -12.266 1.00 0.00 H ATOM 618 1HB ALA A 43 6.941 11.912 -10.749 1.00 0.00 H ATOM 619 2HB ALA A 43 7.522 10.360 -10.144 1.00 0.00 H ATOM 620 3HB ALA A 43 6.079 11.094 -9.444 1.00 0.00 H ATOM 621 N PHE A 44 3.976 8.824 -10.550 1.00 0.00 N ATOM 622 CA PHE A 44 3.416 7.558 -9.973 1.00 0.00 C ATOM 623 C PHE A 44 1.990 7.768 -9.465 1.00 0.00 C ATOM 624 O PHE A 44 1.324 8.725 -9.808 1.00 0.00 O ATOM 625 CB PHE A 44 4.333 7.207 -8.794 1.00 0.00 C ATOM 626 CG PHE A 44 4.685 8.475 -8.041 1.00 0.00 C ATOM 627 CD1 PHE A 44 6.018 8.879 -7.927 1.00 0.00 C ATOM 628 CD2 PHE A 44 3.670 9.266 -7.485 1.00 0.00 C ATOM 629 CE1 PHE A 44 6.341 10.064 -7.262 1.00 0.00 C ATOM 630 CE2 PHE A 44 3.995 10.452 -6.811 1.00 0.00 C ATOM 631 CZ PHE A 44 5.331 10.850 -6.702 1.00 0.00 C ATOM 632 H PHE A 44 3.391 9.584 -10.741 1.00 0.00 H ATOM 633 HA PHE A 44 3.442 6.766 -10.705 1.00 0.00 H ATOM 634 1HB PHE A 44 3.824 6.522 -8.134 1.00 0.00 H ATOM 635 2HB PHE A 44 5.231 6.741 -9.168 1.00 0.00 H ATOM 636 HD1 PHE A 44 6.799 8.273 -8.341 1.00 0.00 H ATOM 637 HD2 PHE A 44 2.639 8.958 -7.568 1.00 0.00 H ATOM 638 HE1 PHE A 44 7.372 10.373 -7.186 1.00 0.00 H ATOM 639 HE2 PHE A 44 3.214 11.059 -6.376 1.00 0.00 H ATOM 640 HZ PHE A 44 5.583 11.767 -6.187 1.00 0.00 H ATOM 641 N ILE A 45 1.524 6.865 -8.645 1.00 0.00 N ATOM 642 CA ILE A 45 0.148 6.974 -8.094 1.00 0.00 C ATOM 643 C ILE A 45 0.213 7.129 -6.573 1.00 0.00 C ATOM 644 O ILE A 45 0.342 6.159 -5.853 1.00 0.00 O ATOM 645 CB ILE A 45 -0.519 5.645 -8.448 1.00 0.00 C ATOM 646 CG1 ILE A 45 -0.193 5.266 -9.897 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.034 5.770 -8.275 1.00 0.00 C ATOM 648 CD1 ILE A 45 -1.042 6.096 -10.859 1.00 0.00 C ATOM 649 H ILE A 45 2.085 6.105 -8.392 1.00 0.00 H ATOM 650 HA ILE A 45 -0.386 7.791 -8.547 1.00 0.00 H ATOM 651 HB ILE A 45 -0.149 4.876 -7.784 1.00 0.00 H ATOM 652 1HG1 ILE A 45 0.854 5.445 -10.096 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -0.406 4.225 -10.042 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -2.340 6.779 -8.506 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -2.299 5.539 -7.254 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -2.531 5.081 -8.942 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -0.464 6.327 -11.742 1.00 0.00 H ATOM 658 2HD1 ILE A 45 -1.339 7.012 -10.374 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -1.921 5.533 -11.140 1.00 0.00 H ATOM 660 N SER A 46 0.126 8.328 -6.069 1.00 0.00 N ATOM 661 CA SER A 46 0.187 8.498 -4.587 1.00 0.00 C ATOM 662 C SER A 46 -0.840 7.574 -3.931 1.00 0.00 C ATOM 663 O SER A 46 -2.028 7.824 -3.967 1.00 0.00 O ATOM 664 CB SER A 46 -0.155 9.962 -4.328 1.00 0.00 C ATOM 665 OG SER A 46 0.919 10.574 -3.625 1.00 0.00 O ATOM 666 H SER A 46 0.021 9.108 -6.655 1.00 0.00 H ATOM 667 HA SER A 46 1.180 8.278 -4.225 1.00 0.00 H ATOM 668 1HB SER A 46 -0.302 10.471 -5.265 1.00 0.00 H ATOM 669 2HB SER A 46 -1.062 10.018 -3.741 1.00 0.00 H ATOM 670 HG SER A 46 1.332 9.905 -3.077 1.00 0.00 H ATOM 671 N PHE A 47 -0.392 6.496 -3.350 1.00 0.00 N ATOM 672 CA PHE A 47 -1.347 5.543 -2.714 1.00 0.00 C ATOM 673 C PHE A 47 -1.215 5.564 -1.188 1.00 0.00 C ATOM 674 O PHE A 47 -0.128 5.541 -0.647 1.00 0.00 O ATOM 675 CB PHE A 47 -0.946 4.173 -3.260 1.00 0.00 C ATOM 676 CG PHE A 47 -1.919 3.750 -4.335 1.00 0.00 C ATOM 677 CD1 PHE A 47 -3.242 3.444 -3.999 1.00 0.00 C ATOM 678 CD2 PHE A 47 -1.496 3.662 -5.667 1.00 0.00 C ATOM 679 CE1 PHE A 47 -4.145 3.049 -4.995 1.00 0.00 C ATOM 680 CE2 PHE A 47 -2.398 3.267 -6.663 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.722 2.961 -6.328 1.00 0.00 C ATOM 682 H PHE A 47 0.569 6.306 -3.346 1.00 0.00 H ATOM 683 HA PHE A 47 -2.358 5.773 -3.009 1.00 0.00 H ATOM 684 1HB PHE A 47 0.049 4.229 -3.677 1.00 0.00 H ATOM 685 2HB PHE A 47 -0.959 3.450 -2.459 1.00 0.00 H ATOM 686 HD1 PHE A 47 -3.568 3.512 -2.972 1.00 0.00 H ATOM 687 HD2 PHE A 47 -0.473 3.899 -5.925 1.00 0.00 H ATOM 688 HE1 PHE A 47 -5.166 2.813 -4.736 1.00 0.00 H ATOM 689 HE2 PHE A 47 -2.071 3.200 -7.690 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.417 2.656 -7.095 1.00 0.00 H ATOM 691 N VAL A 48 -2.320 5.585 -0.492 1.00 0.00 N ATOM 692 CA VAL A 48 -2.269 5.581 0.999 1.00 0.00 C ATOM 693 C VAL A 48 -3.195 4.494 1.530 1.00 0.00 C ATOM 694 O VAL A 48 -4.403 4.550 1.377 1.00 0.00 O ATOM 695 CB VAL A 48 -2.738 6.967 1.434 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.216 6.920 2.888 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.567 7.944 1.324 1.00 0.00 C ATOM 698 H VAL A 48 -3.188 5.586 -0.950 1.00 0.00 H ATOM 699 HA VAL A 48 -1.259 5.407 1.345 1.00 0.00 H ATOM 700 HB VAL A 48 -3.545 7.294 0.796 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -2.661 6.167 3.426 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -4.268 6.679 2.914 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -3.057 7.884 3.351 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.792 8.840 1.883 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -1.404 8.196 0.287 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -0.678 7.482 1.727 1.00 0.00 H ATOM 707 N PHE A 49 -2.620 3.500 2.140 1.00 0.00 N ATOM 708 CA PHE A 49 -3.423 2.377 2.686 1.00 0.00 C ATOM 709 C PHE A 49 -3.637 2.559 4.186 1.00 0.00 C ATOM 710 O PHE A 49 -3.176 3.512 4.780 1.00 0.00 O ATOM 711 CB PHE A 49 -2.573 1.139 2.421 1.00 0.00 C ATOM 712 CG PHE A 49 -2.922 0.577 1.071 1.00 0.00 C ATOM 713 CD1 PHE A 49 -4.021 -0.273 0.936 1.00 0.00 C ATOM 714 CD2 PHE A 49 -2.151 0.913 -0.047 1.00 0.00 C ATOM 715 CE1 PHE A 49 -4.352 -0.792 -0.317 1.00 0.00 C ATOM 716 CE2 PHE A 49 -2.479 0.396 -1.302 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.582 -0.458 -1.440 1.00 0.00 C ATOM 718 H PHE A 49 -1.645 3.489 2.229 1.00 0.00 H ATOM 719 HA PHE A 49 -4.367 2.296 2.171 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.530 1.413 2.438 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.765 0.397 3.182 1.00 0.00 H ATOM 722 HD1 PHE A 49 -4.614 -0.531 1.801 1.00 0.00 H ATOM 723 HD2 PHE A 49 -1.301 1.570 0.061 1.00 0.00 H ATOM 724 HE1 PHE A 49 -5.201 -1.446 -0.416 1.00 0.00 H ATOM 725 HE2 PHE A 49 -1.886 0.656 -2.163 1.00 0.00 H ATOM 726 HZ PHE A 49 -3.836 -0.857 -2.413 1.00 0.00 H ATOM 727 N SER A 50 -4.332 1.646 4.801 1.00 0.00 N ATOM 728 CA SER A 50 -4.574 1.762 6.267 1.00 0.00 C ATOM 729 C SER A 50 -4.633 0.372 6.905 1.00 0.00 C ATOM 730 O SER A 50 -4.877 -0.618 6.244 1.00 0.00 O ATOM 731 CB SER A 50 -5.922 2.469 6.393 1.00 0.00 C ATOM 732 OG SER A 50 -6.829 1.922 5.446 1.00 0.00 O ATOM 733 H SER A 50 -4.693 0.881 4.296 1.00 0.00 H ATOM 734 HA SER A 50 -3.802 2.357 6.730 1.00 0.00 H ATOM 735 1HB SER A 50 -6.317 2.323 7.386 1.00 0.00 H ATOM 736 2HB SER A 50 -5.790 3.528 6.213 1.00 0.00 H ATOM 737 HG SER A 50 -6.876 2.524 4.699 1.00 0.00 H ATOM 738 N ASP A 51 -4.412 0.290 8.188 1.00 0.00 N ATOM 739 CA ASP A 51 -4.455 -1.034 8.871 1.00 0.00 C ATOM 740 C ASP A 51 -4.345 -0.842 10.386 1.00 0.00 C ATOM 741 O ASP A 51 -3.844 -1.691 11.096 1.00 0.00 O ATOM 742 CB ASP A 51 -3.243 -1.797 8.334 1.00 0.00 C ATOM 743 CG ASP A 51 -3.433 -3.295 8.576 1.00 0.00 C ATOM 744 OD1 ASP A 51 -4.351 -3.856 8.003 1.00 0.00 O ATOM 745 OD2 ASP A 51 -2.656 -3.856 9.332 1.00 0.00 O ATOM 746 H ASP A 51 -4.218 1.101 8.703 1.00 0.00 H ATOM 747 HA ASP A 51 -5.362 -1.559 8.620 1.00 0.00 H ATOM 748 1HB ASP A 51 -3.144 -1.613 7.274 1.00 0.00 H ATOM 749 2HB ASP A 51 -2.351 -1.462 8.843 1.00 0.00 H ATOM 750 N PHE A 52 -4.812 0.270 10.886 1.00 0.00 N ATOM 751 CA PHE A 52 -4.736 0.522 12.355 1.00 0.00 C ATOM 752 C PHE A 52 -3.347 0.153 12.883 1.00 0.00 C ATOM 753 O PHE A 52 -3.213 -0.538 13.874 1.00 0.00 O ATOM 754 CB PHE A 52 -5.803 -0.385 12.969 1.00 0.00 C ATOM 755 CG PHE A 52 -6.366 0.265 14.212 1.00 0.00 C ATOM 756 CD1 PHE A 52 -6.828 1.585 14.164 1.00 0.00 C ATOM 757 CD2 PHE A 52 -6.421 -0.454 15.414 1.00 0.00 C ATOM 758 CE1 PHE A 52 -7.346 2.188 15.317 1.00 0.00 C ATOM 759 CE2 PHE A 52 -6.940 0.148 16.566 1.00 0.00 C ATOM 760 CZ PHE A 52 -7.402 1.470 16.518 1.00 0.00 C ATOM 761 H PHE A 52 -5.213 0.942 10.295 1.00 0.00 H ATOM 762 HA PHE A 52 -4.961 1.554 12.571 1.00 0.00 H ATOM 763 1HB PHE A 52 -6.598 -0.541 12.254 1.00 0.00 H ATOM 764 2HB PHE A 52 -5.363 -1.336 13.228 1.00 0.00 H ATOM 765 HD1 PHE A 52 -6.786 2.138 13.238 1.00 0.00 H ATOM 766 HD2 PHE A 52 -6.064 -1.472 15.451 1.00 0.00 H ATOM 767 HE1 PHE A 52 -7.704 3.206 15.279 1.00 0.00 H ATOM 768 HE2 PHE A 52 -6.983 -0.405 17.493 1.00 0.00 H ATOM 769 HZ PHE A 52 -7.802 1.934 17.407 1.00 0.00 H ATOM 770 N THR A 53 -2.311 0.606 12.228 1.00 0.00 N ATOM 771 CA THR A 53 -0.931 0.278 12.694 1.00 0.00 C ATOM 772 C THR A 53 -0.293 1.495 13.367 1.00 0.00 C ATOM 773 O THR A 53 -0.863 2.567 13.404 1.00 0.00 O ATOM 774 CB THR A 53 -0.157 -0.086 11.426 1.00 0.00 C ATOM 775 OG1 THR A 53 -0.533 0.789 10.373 1.00 0.00 O ATOM 776 CG2 THR A 53 -0.471 -1.529 11.029 1.00 0.00 C ATOM 777 H THR A 53 -2.441 1.160 11.430 1.00 0.00 H ATOM 778 HA THR A 53 -0.948 -0.562 13.369 1.00 0.00 H ATOM 779 HB THR A 53 0.902 0.008 11.611 1.00 0.00 H ATOM 780 HG1 THR A 53 0.053 1.550 10.397 1.00 0.00 H ATOM 781 1HG2 THR A 53 -1.511 -1.609 10.750 1.00 0.00 H ATOM 782 2HG2 THR A 53 -0.270 -2.185 11.864 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.150 -1.815 10.192 1.00 0.00 H ATOM 784 N LYS A 54 0.892 1.339 13.891 1.00 0.00 N ATOM 785 CA LYS A 54 1.572 2.489 14.551 1.00 0.00 C ATOM 786 C LYS A 54 2.927 2.743 13.886 1.00 0.00 C ATOM 787 O LYS A 54 3.839 1.945 13.984 1.00 0.00 O ATOM 788 CB LYS A 54 1.756 2.069 16.010 1.00 0.00 C ATOM 789 CG LYS A 54 0.669 2.724 16.866 1.00 0.00 C ATOM 790 CD LYS A 54 1.288 3.845 17.702 1.00 0.00 C ATOM 791 CE LYS A 54 1.092 5.184 16.987 1.00 0.00 C ATOM 792 NZ LYS A 54 2.469 5.659 16.680 1.00 0.00 N ATOM 793 H LYS A 54 1.339 0.467 13.842 1.00 0.00 H ATOM 794 HA LYS A 54 0.956 3.372 14.496 1.00 0.00 H ATOM 795 1HB LYS A 54 1.681 0.995 16.088 1.00 0.00 H ATOM 796 2HB LYS A 54 2.725 2.389 16.357 1.00 0.00 H ATOM 797 1HG LYS A 54 -0.096 3.134 16.223 1.00 0.00 H ATOM 798 2HG LYS A 54 0.234 1.986 17.521 1.00 0.00 H ATOM 799 1HD LYS A 54 0.809 3.879 18.670 1.00 0.00 H ATOM 800 2HD LYS A 54 2.344 3.659 17.829 1.00 0.00 H ATOM 801 1HE LYS A 54 0.528 5.042 16.075 1.00 0.00 H ATOM 802 2HE LYS A 54 0.594 5.888 17.636 1.00 0.00 H ATOM 803 1HZ LYS A 54 2.976 4.930 16.140 1.00 0.00 H ATOM 804 2HZ LYS A 54 2.977 5.848 17.569 1.00 0.00 H ATOM 805 3HZ LYS A 54 2.419 6.531 16.117 1.00 0.00 H ATOM 806 N ASN A 55 3.058 3.846 13.206 1.00 0.00 N ATOM 807 CA ASN A 55 4.344 4.163 12.522 1.00 0.00 C ATOM 808 C ASN A 55 5.528 3.973 13.475 1.00 0.00 C ATOM 809 O ASN A 55 5.436 4.233 14.658 1.00 0.00 O ATOM 810 CB ASN A 55 4.213 5.630 12.120 1.00 0.00 C ATOM 811 CG ASN A 55 5.016 5.890 10.845 1.00 0.00 C ATOM 812 OD1 ASN A 55 5.827 5.076 10.447 1.00 0.00 O ATOM 813 ND2 ASN A 55 4.823 6.997 10.181 1.00 0.00 N ATOM 814 H ASN A 55 2.305 4.469 13.139 1.00 0.00 H ATOM 815 HA ASN A 55 4.467 3.552 11.643 1.00 0.00 H ATOM 816 1HB ASN A 55 3.173 5.859 11.945 1.00 0.00 H ATOM 817 2HB ASN A 55 4.591 6.257 12.915 1.00 0.00 H ATOM 818 1HD2 ASN A 55 4.169 7.652 10.501 1.00 0.00 H ATOM 819 2HD2 ASN A 55 5.332 7.172 9.363 1.00 0.00 H ATOM 820 N ASP A 56 6.643 3.535 12.960 1.00 0.00 N ATOM 821 CA ASP A 56 7.840 3.339 13.824 1.00 0.00 C ATOM 822 C ASP A 56 8.979 4.220 13.311 1.00 0.00 C ATOM 823 O ASP A 56 9.868 4.601 14.046 1.00 0.00 O ATOM 824 CB ASP A 56 8.199 1.859 13.687 1.00 0.00 C ATOM 825 CG ASP A 56 8.514 1.280 15.068 1.00 0.00 C ATOM 826 OD1 ASP A 56 9.184 1.953 15.831 1.00 0.00 O ATOM 827 OD2 ASP A 56 8.077 0.173 15.336 1.00 0.00 O ATOM 828 H ASP A 56 6.697 3.342 12.001 1.00 0.00 H ATOM 829 HA ASP A 56 7.611 3.574 14.851 1.00 0.00 H ATOM 830 1HB ASP A 56 7.367 1.324 13.252 1.00 0.00 H ATOM 831 2HB ASP A 56 9.066 1.757 13.052 1.00 0.00 H ATOM 832 N ILE A 57 8.951 4.546 12.047 1.00 0.00 N ATOM 833 CA ILE A 57 10.004 5.393 11.466 1.00 0.00 C ATOM 834 C ILE A 57 9.607 6.862 11.565 1.00 0.00 C ATOM 835 O ILE A 57 9.806 7.508 12.573 1.00 0.00 O ATOM 836 CB ILE A 57 10.051 4.952 10.009 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.574 3.534 9.905 1.00 0.00 C ATOM 838 CG2 ILE A 57 10.958 5.884 9.235 1.00 0.00 C ATOM 839 CD1 ILE A 57 11.789 3.348 10.815 1.00 0.00 C ATOM 840 H ILE A 57 8.230 4.232 11.470 1.00 0.00 H ATOM 841 HA ILE A 57 10.947 5.222 11.935 1.00 0.00 H ATOM 842 HB ILE A 57 9.053 4.988 9.587 1.00 0.00 H ATOM 843 1HG1 ILE A 57 9.792 2.858 10.198 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.852 3.343 8.885 1.00 0.00 H ATOM 845 1HG2 ILE A 57 11.576 6.427 9.929 1.00 0.00 H ATOM 846 2HG2 ILE A 57 10.354 6.574 8.670 1.00 0.00 H ATOM 847 3HG2 ILE A 57 11.577 5.309 8.568 1.00 0.00 H ATOM 848 1HD1 ILE A 57 12.521 4.112 10.599 1.00 0.00 H ATOM 849 2HD1 ILE A 57 12.222 2.375 10.641 1.00 0.00 H ATOM 850 3HD1 ILE A 57 11.482 3.426 11.847 1.00 0.00 H ATOM 851 N VAL A 58 9.038 7.376 10.518 1.00 0.00 N ATOM 852 CA VAL A 58 8.601 8.807 10.505 1.00 0.00 C ATOM 853 C VAL A 58 7.706 9.060 9.298 1.00 0.00 C ATOM 854 O VAL A 58 6.583 9.512 9.410 1.00 0.00 O ATOM 855 CB VAL A 58 9.896 9.629 10.394 1.00 0.00 C ATOM 856 CG1 VAL A 58 9.590 11.012 9.807 1.00 0.00 C ATOM 857 CG2 VAL A 58 10.516 9.805 11.779 1.00 0.00 C ATOM 858 H VAL A 58 8.890 6.808 9.734 1.00 0.00 H ATOM 859 HA VAL A 58 8.088 9.050 11.403 1.00 0.00 H ATOM 860 HB VAL A 58 10.593 9.113 9.749 1.00 0.00 H ATOM 861 1HG1 VAL A 58 9.090 10.897 8.857 1.00 0.00 H ATOM 862 2HG1 VAL A 58 10.513 11.554 9.664 1.00 0.00 H ATOM 863 3HG1 VAL A 58 8.953 11.559 10.485 1.00 0.00 H ATOM 864 1HG2 VAL A 58 11.229 9.014 11.956 1.00 0.00 H ATOM 865 2HG2 VAL A 58 9.739 9.765 12.528 1.00 0.00 H ATOM 866 3HG2 VAL A 58 11.019 10.760 11.830 1.00 0.00 H ATOM 867 N GLN A 59 8.216 8.774 8.149 1.00 0.00 N ATOM 868 CA GLN A 59 7.439 8.985 6.895 1.00 0.00 C ATOM 869 C GLN A 59 6.900 10.418 6.839 1.00 0.00 C ATOM 870 O GLN A 59 7.237 11.252 7.656 1.00 0.00 O ATOM 871 CB GLN A 59 6.290 7.979 6.960 1.00 0.00 C ATOM 872 CG GLN A 59 6.254 7.170 5.662 1.00 0.00 C ATOM 873 CD GLN A 59 4.803 6.957 5.226 1.00 0.00 C ATOM 874 OE1 GLN A 59 4.390 5.842 4.973 1.00 0.00 O ATOM 875 NE2 GLN A 59 4.006 7.985 5.125 1.00 0.00 N ATOM 876 H GLN A 59 9.123 8.420 8.114 1.00 0.00 H ATOM 877 HA GLN A 59 8.057 8.782 6.033 1.00 0.00 H ATOM 878 1HB GLN A 59 6.442 7.313 7.798 1.00 0.00 H ATOM 879 2HB GLN A 59 5.356 8.506 7.081 1.00 0.00 H ATOM 880 1HG GLN A 59 6.787 7.707 4.890 1.00 0.00 H ATOM 881 2HG GLN A 59 6.724 6.211 5.822 1.00 0.00 H ATOM 882 1HE2 GLN A 59 4.338 8.884 5.328 1.00 0.00 H ATOM 883 2HE2 GLN A 59 3.074 7.858 4.847 1.00 0.00 H ATOM 884 N ASN A 60 6.067 10.710 5.877 1.00 0.00 N ATOM 885 CA ASN A 60 5.508 12.088 5.762 1.00 0.00 C ATOM 886 C ASN A 60 4.010 12.089 6.083 1.00 0.00 C ATOM 887 O ASN A 60 3.536 11.322 6.899 1.00 0.00 O ATOM 888 CB ASN A 60 5.740 12.484 4.305 1.00 0.00 C ATOM 889 CG ASN A 60 6.203 13.941 4.237 1.00 0.00 C ATOM 890 OD1 ASN A 60 5.809 14.754 5.049 1.00 0.00 O ATOM 891 ND2 ASN A 60 7.027 14.306 3.294 1.00 0.00 N ATOM 892 H ASN A 60 5.813 10.022 5.227 1.00 0.00 H ATOM 893 HA ASN A 60 6.036 12.765 6.416 1.00 0.00 H ATOM 894 1HB ASN A 60 6.497 11.844 3.874 1.00 0.00 H ATOM 895 2HB ASN A 60 4.819 12.375 3.752 1.00 0.00 H ATOM 896 1HD2 ASN A 60 7.344 13.649 2.639 1.00 0.00 H ATOM 897 2HD2 ASN A 60 7.332 15.237 3.243 1.00 0.00 H ATOM 898 N TYR A 61 3.263 12.950 5.444 1.00 0.00 N ATOM 899 CA TYR A 61 1.794 13.016 5.702 1.00 0.00 C ATOM 900 C TYR A 61 1.039 11.983 4.866 1.00 0.00 C ATOM 901 O TYR A 61 1.314 11.798 3.696 1.00 0.00 O ATOM 902 CB TYR A 61 1.387 14.408 5.284 1.00 0.00 C ATOM 903 CG TYR A 61 0.382 14.944 6.276 1.00 0.00 C ATOM 904 CD1 TYR A 61 0.772 15.235 7.588 1.00 0.00 C ATOM 905 CD2 TYR A 61 -0.932 15.185 5.867 1.00 0.00 C ATOM 906 CE1 TYR A 61 -0.159 15.769 8.488 1.00 0.00 C ATOM 907 CE2 TYR A 61 -1.859 15.717 6.762 1.00 0.00 C ATOM 908 CZ TYR A 61 -1.475 16.012 8.074 1.00 0.00 C ATOM 909 OH TYR A 61 -2.393 16.539 8.961 1.00 0.00 O ATOM 910 H TYR A 61 3.670 13.559 4.792 1.00 0.00 H ATOM 911 HA TYR A 61 1.579 12.895 6.742 1.00 0.00 H ATOM 912 1HB TYR A 61 2.256 15.049 5.266 1.00 0.00 H ATOM 913 2HB TYR A 61 0.939 14.375 4.301 1.00 0.00 H ATOM 914 HD1 TYR A 61 1.787 15.050 7.903 1.00 0.00 H ATOM 915 HD2 TYR A 61 -1.231 14.959 4.856 1.00 0.00 H ATOM 916 HE1 TYR A 61 0.141 15.999 9.496 1.00 0.00 H ATOM 917 HE2 TYR A 61 -2.863 15.916 6.432 1.00 0.00 H ATOM 918 HH TYR A 61 -2.471 15.935 9.702 1.00 0.00 H ATOM 919 N LEU A 62 0.074 11.326 5.445 1.00 0.00 N ATOM 920 CA LEU A 62 -0.713 10.327 4.667 1.00 0.00 C ATOM 921 C LEU A 62 -1.860 11.045 3.973 1.00 0.00 C ATOM 922 O LEU A 62 -2.084 10.909 2.787 1.00 0.00 O ATOM 923 CB LEU A 62 -1.245 9.321 5.696 1.00 0.00 C ATOM 924 CG LEU A 62 -0.201 9.080 6.791 1.00 0.00 C ATOM 925 CD1 LEU A 62 -0.604 7.858 7.617 1.00 0.00 C ATOM 926 CD2 LEU A 62 1.167 8.830 6.150 1.00 0.00 C ATOM 927 H LEU A 62 -0.145 11.501 6.384 1.00 0.00 H ATOM 928 HA LEU A 62 -0.093 9.837 3.952 1.00 0.00 H ATOM 929 1HB LEU A 62 -2.149 9.712 6.143 1.00 0.00 H ATOM 930 2HB LEU A 62 -1.465 8.387 5.200 1.00 0.00 H ATOM 931 HG LEU A 62 -0.147 9.946 7.434 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -1.635 7.609 7.413 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -0.488 8.079 8.669 1.00 0.00 H ATOM 934 3HD1 LEU A 62 0.027 7.021 7.354 1.00 0.00 H ATOM 935 1HD2 LEU A 62 1.868 9.575 6.497 1.00 0.00 H ATOM 936 2HD2 LEU A 62 1.079 8.892 5.076 1.00 0.00 H ATOM 937 3HD2 LEU A 62 1.519 7.848 6.427 1.00 0.00 H ATOM 938 N TYR A 63 -2.558 11.829 4.723 1.00 0.00 N ATOM 939 CA TYR A 63 -3.697 12.621 4.174 1.00 0.00 C ATOM 940 C TYR A 63 -4.708 11.743 3.429 1.00 0.00 C ATOM 941 O TYR A 63 -5.776 11.463 3.937 1.00 0.00 O ATOM 942 CB TYR A 63 -3.061 13.630 3.220 1.00 0.00 C ATOM 943 CG TYR A 63 -3.967 14.830 3.101 1.00 0.00 C ATOM 944 CD1 TYR A 63 -3.500 15.994 2.496 1.00 0.00 C ATOM 945 CD2 TYR A 63 -5.276 14.770 3.586 1.00 0.00 C ATOM 946 CE1 TYR A 63 -4.343 17.101 2.377 1.00 0.00 C ATOM 947 CE2 TYR A 63 -6.114 15.873 3.475 1.00 0.00 C ATOM 948 CZ TYR A 63 -5.650 17.044 2.870 1.00 0.00 C ATOM 949 OH TYR A 63 -6.481 18.138 2.750 1.00 0.00 O ATOM 950 H TYR A 63 -2.314 11.913 5.664 1.00 0.00 H ATOM 951 HA TYR A 63 -4.200 13.157 4.967 1.00 0.00 H ATOM 952 1HB TYR A 63 -2.102 13.938 3.606 1.00 0.00 H ATOM 953 2HB TYR A 63 -2.928 13.185 2.248 1.00 0.00 H ATOM 954 HD1 TYR A 63 -2.489 16.043 2.132 1.00 0.00 H ATOM 955 HD2 TYR A 63 -5.639 13.867 4.048 1.00 0.00 H ATOM 956 HE1 TYR A 63 -3.983 18.000 1.910 1.00 0.00 H ATOM 957 HE2 TYR A 63 -7.114 15.820 3.864 1.00 0.00 H ATOM 958 HH TYR A 63 -7.317 17.922 3.167 1.00 0.00 H ATOM 959 N ASP A 64 -4.393 11.328 2.226 1.00 0.00 N ATOM 960 CA ASP A 64 -5.344 10.490 1.440 1.00 0.00 C ATOM 961 C ASP A 64 -6.781 10.969 1.665 1.00 0.00 C ATOM 962 O ASP A 64 -7.057 12.153 1.643 1.00 0.00 O ATOM 963 CB ASP A 64 -5.145 9.064 1.959 1.00 0.00 C ATOM 964 CG ASP A 64 -5.446 9.004 3.457 1.00 0.00 C ATOM 965 OD1 ASP A 64 -4.526 9.203 4.234 1.00 0.00 O ATOM 966 OD2 ASP A 64 -6.590 8.761 3.803 1.00 0.00 O ATOM 967 H ASP A 64 -3.533 11.578 1.833 1.00 0.00 H ATOM 968 HA ASP A 64 -5.098 10.533 0.391 1.00 0.00 H ATOM 969 1HB ASP A 64 -5.807 8.394 1.431 1.00 0.00 H ATOM 970 2HB ASP A 64 -4.123 8.769 1.789 1.00 0.00 H ATOM 971 N ARG A 65 -7.699 10.071 1.885 1.00 0.00 N ATOM 972 CA ARG A 65 -9.106 10.498 2.113 1.00 0.00 C ATOM 973 C ARG A 65 -9.354 10.704 3.608 1.00 0.00 C ATOM 974 O ARG A 65 -10.462 10.954 4.037 1.00 0.00 O ATOM 975 CB ARG A 65 -9.962 9.354 1.573 1.00 0.00 C ATOM 976 CG ARG A 65 -10.238 9.582 0.086 1.00 0.00 C ATOM 977 CD ARG A 65 -11.086 10.844 -0.091 1.00 0.00 C ATOM 978 NE ARG A 65 -10.523 11.516 -1.295 1.00 0.00 N ATOM 979 CZ ARG A 65 -9.605 12.434 -1.163 1.00 0.00 C ATOM 980 NH1 ARG A 65 -9.943 13.656 -0.853 1.00 0.00 N ATOM 981 NH2 ARG A 65 -8.348 12.131 -1.342 1.00 0.00 N ATOM 982 H ARG A 65 -7.466 9.121 1.903 1.00 0.00 H ATOM 983 HA ARG A 65 -9.315 11.403 1.570 1.00 0.00 H ATOM 984 1HB ARG A 65 -9.436 8.418 1.702 1.00 0.00 H ATOM 985 2HB ARG A 65 -10.898 9.318 2.110 1.00 0.00 H ATOM 986 1HG ARG A 65 -9.302 9.700 -0.439 1.00 0.00 H ATOM 987 2HG ARG A 65 -10.772 8.734 -0.315 1.00 0.00 H ATOM 988 1HD ARG A 65 -12.122 10.579 -0.255 1.00 0.00 H ATOM 989 2HD ARG A 65 -10.993 11.486 0.770 1.00 0.00 H ATOM 990 HE ARG A 65 -10.843 11.269 -2.189 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -10.906 13.890 -0.719 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -9.240 14.359 -0.749 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -8.089 11.195 -1.583 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -7.644 12.833 -1.239 1.00 0.00 H ATOM 995 N TYR A 66 -8.322 10.609 4.403 1.00 0.00 N ATOM 996 CA TYR A 66 -8.480 10.803 5.867 1.00 0.00 C ATOM 997 C TYR A 66 -9.770 10.135 6.356 1.00 0.00 C ATOM 998 O TYR A 66 -10.568 10.729 7.054 1.00 0.00 O ATOM 999 CB TYR A 66 -8.532 12.318 6.049 1.00 0.00 C ATOM 1000 CG TYR A 66 -7.212 12.804 6.607 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -6.564 12.064 7.604 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -6.625 13.985 6.121 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -5.334 12.498 8.113 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -5.397 14.415 6.632 1.00 0.00 C ATOM 1005 CZ TYR A 66 -4.751 13.672 7.626 1.00 0.00 C ATOM 1006 OH TYR A 66 -3.537 14.100 8.126 1.00 0.00 O ATOM 1007 H TYR A 66 -7.439 10.416 4.035 1.00 0.00 H ATOM 1008 HA TYR A 66 -7.629 10.396 6.391 1.00 0.00 H ATOM 1009 1HB TYR A 66 -8.715 12.786 5.094 1.00 0.00 H ATOM 1010 2HB TYR A 66 -9.325 12.566 6.728 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -7.012 11.156 7.980 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -7.119 14.568 5.356 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -4.837 11.927 8.882 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -4.946 15.321 6.258 1.00 0.00 H ATOM 1015 HH TYR A 66 -3.578 14.056 9.084 1.00 0.00 H ATOM 1016 N LEU A 67 -9.969 8.898 5.991 1.00 0.00 N ATOM 1017 CA LEU A 67 -11.194 8.158 6.424 1.00 0.00 C ATOM 1018 C LEU A 67 -12.452 8.761 5.788 1.00 0.00 C ATOM 1019 O LEU A 67 -12.435 9.861 5.270 1.00 0.00 O ATOM 1020 CB LEU A 67 -11.233 8.301 7.948 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.995 6.934 8.591 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -9.635 6.927 9.292 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -12.098 6.653 9.614 1.00 0.00 C ATOM 1024 H LEU A 67 -9.303 8.449 5.431 1.00 0.00 H ATOM 1025 HA LEU A 67 -11.108 7.116 6.161 1.00 0.00 H ATOM 1026 1HB LEU A 67 -10.464 8.990 8.266 1.00 0.00 H ATOM 1027 2HB LEU A 67 -12.200 8.675 8.249 1.00 0.00 H ATOM 1028 HG LEU A 67 -11.008 6.169 7.826 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -8.899 7.395 8.657 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -9.339 5.908 9.497 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -9.707 7.472 10.222 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -13.061 6.852 9.169 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -11.960 7.292 10.474 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -12.050 5.619 9.922 1.00 0.00 H ATOM 1035 N ILE A 68 -13.544 8.041 5.826 1.00 0.00 N ATOM 1036 CA ILE A 68 -14.812 8.557 5.225 1.00 0.00 C ATOM 1037 C ILE A 68 -15.219 9.873 5.893 1.00 0.00 C ATOM 1038 O ILE A 68 -15.224 10.921 5.277 1.00 0.00 O ATOM 1039 CB ILE A 68 -15.861 7.476 5.508 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -15.356 6.116 5.013 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -17.163 7.824 4.781 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -16.506 5.104 5.030 1.00 0.00 C ATOM 1043 H ILE A 68 -13.528 7.159 6.249 1.00 0.00 H ATOM 1044 HA ILE A 68 -14.699 8.692 4.161 1.00 0.00 H ATOM 1045 HB ILE A 68 -16.048 7.428 6.570 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -14.980 6.218 4.005 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -14.565 5.768 5.658 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -17.274 8.897 4.733 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -17.999 7.400 5.318 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -17.136 7.420 3.780 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -16.687 4.748 4.028 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -17.399 5.580 5.411 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.243 4.272 5.667 1.00 0.00 H ATOM 1054 N ASP A 69 -15.566 9.822 7.148 1.00 0.00 N ATOM 1055 CA ASP A 69 -15.982 11.061 7.865 1.00 0.00 C ATOM 1056 C ASP A 69 -14.824 12.061 7.931 1.00 0.00 C ATOM 1057 O ASP A 69 -13.721 11.725 8.317 1.00 0.00 O ATOM 1058 CB ASP A 69 -16.362 10.589 9.268 1.00 0.00 C ATOM 1059 CG ASP A 69 -17.482 9.553 9.171 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -18.533 9.894 8.652 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -17.272 8.438 9.617 1.00 0.00 O ATOM 1062 H ASP A 69 -15.559 8.964 7.623 1.00 0.00 H ATOM 1063 HA ASP A 69 -16.838 11.506 7.383 1.00 0.00 H ATOM 1064 1HB ASP A 69 -15.499 10.143 9.743 1.00 0.00 H ATOM 1065 2HB ASP A 69 -16.701 11.428 9.852 1.00 0.00 H ATOM 1066 N TYR A 70 -15.067 13.291 7.563 1.00 0.00 N ATOM 1067 CA TYR A 70 -13.979 14.310 7.612 1.00 0.00 C ATOM 1068 C TYR A 70 -13.991 15.016 8.959 1.00 0.00 C ATOM 1069 O TYR A 70 -13.399 16.060 9.139 1.00 0.00 O ATOM 1070 CB TYR A 70 -14.295 15.275 6.474 1.00 0.00 C ATOM 1071 CG TYR A 70 -13.757 14.682 5.198 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -13.447 13.319 5.154 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -13.556 15.485 4.073 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -12.935 12.757 3.989 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -13.044 14.921 2.898 1.00 0.00 C ATOM 1076 CZ TYR A 70 -12.732 13.555 2.856 1.00 0.00 C ATOM 1077 OH TYR A 70 -12.223 13.001 1.699 1.00 0.00 O ATOM 1078 H TYR A 70 -15.964 13.543 7.259 1.00 0.00 H ATOM 1079 HA TYR A 70 -13.023 13.838 7.431 1.00 0.00 H ATOM 1080 1HB TYR A 70 -15.364 15.410 6.393 1.00 0.00 H ATOM 1081 2HB TYR A 70 -13.819 16.226 6.659 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -13.609 12.700 6.032 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -13.797 16.537 4.107 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -12.696 11.709 3.965 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -12.887 15.538 2.028 1.00 0.00 H ATOM 1086 HH TYR A 70 -11.838 13.709 1.175 1.00 0.00 H ATOM 1087 N GLU A 71 -14.667 14.442 9.904 1.00 0.00 N ATOM 1088 CA GLU A 71 -14.738 15.049 11.254 1.00 0.00 C ATOM 1089 C GLU A 71 -13.454 14.734 12.018 1.00 0.00 C ATOM 1090 O GLU A 71 -12.780 15.612 12.519 1.00 0.00 O ATOM 1091 CB GLU A 71 -15.939 14.380 11.928 1.00 0.00 C ATOM 1092 CG GLU A 71 -17.042 14.112 10.901 1.00 0.00 C ATOM 1093 CD GLU A 71 -18.396 14.016 11.608 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -19.397 14.286 10.965 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -18.408 13.675 12.778 1.00 0.00 O ATOM 1096 H GLU A 71 -15.130 13.600 9.727 1.00 0.00 H ATOM 1097 HA GLU A 71 -14.892 16.113 11.187 1.00 0.00 H ATOM 1098 1HB GLU A 71 -15.628 13.448 12.375 1.00 0.00 H ATOM 1099 2HB GLU A 71 -16.317 15.029 12.684 1.00 0.00 H ATOM 1100 1HG GLU A 71 -17.065 14.916 10.181 1.00 0.00 H ATOM 1101 2HG GLU A 71 -16.835 13.183 10.395 1.00 0.00 H ATOM 1102 N ASN A 72 -13.109 13.480 12.102 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.864 13.098 12.825 1.00 0.00 C ATOM 1104 C ASN A 72 -10.736 12.824 11.825 1.00 0.00 C ATOM 1105 O ASN A 72 -10.976 12.520 10.673 1.00 0.00 O ATOM 1106 CB ASN A 72 -12.226 11.830 13.599 1.00 0.00 C ATOM 1107 CG ASN A 72 -13.567 12.035 14.306 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -14.513 11.313 14.059 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -13.691 12.995 15.183 1.00 0.00 N ATOM 1110 H ASN A 72 -13.671 12.790 11.683 1.00 0.00 H ATOM 1111 HA ASN A 72 -11.575 13.878 13.512 1.00 0.00 H ATOM 1112 1HB ASN A 72 -12.303 10.999 12.914 1.00 0.00 H ATOM 1113 2HB ASN A 72 -11.462 11.624 14.333 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -12.928 13.577 15.382 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -14.546 13.132 15.640 1.00 0.00 H ATOM 1116 N LYS A 73 -9.509 12.938 12.254 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.365 12.695 11.325 1.00 0.00 C ATOM 1118 C LYS A 73 -7.277 11.873 12.022 1.00 0.00 C ATOM 1119 O LYS A 73 -6.503 12.387 12.806 1.00 0.00 O ATOM 1120 CB LYS A 73 -7.836 14.089 10.968 1.00 0.00 C ATOM 1121 CG LYS A 73 -7.867 14.985 12.209 1.00 0.00 C ATOM 1122 CD LYS A 73 -6.618 15.864 12.242 1.00 0.00 C ATOM 1123 CE LYS A 73 -7.032 17.323 12.449 1.00 0.00 C ATOM 1124 NZ LYS A 73 -7.063 17.510 13.928 1.00 0.00 N ATOM 1125 H LYS A 73 -9.338 13.193 13.184 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.704 12.192 10.434 1.00 0.00 H ATOM 1127 1HB LYS A 73 -6.820 14.008 10.608 1.00 0.00 H ATOM 1128 2HB LYS A 73 -8.457 14.523 10.199 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.747 15.609 12.178 1.00 0.00 H ATOM 1130 2HG LYS A 73 -7.893 14.369 13.095 1.00 0.00 H ATOM 1131 1HD LYS A 73 -5.980 15.549 13.054 1.00 0.00 H ATOM 1132 2HD LYS A 73 -6.087 15.771 11.307 1.00 0.00 H ATOM 1133 1HE LYS A 73 -6.306 17.986 11.998 1.00 0.00 H ATOM 1134 2HE LYS A 73 -8.012 17.499 12.034 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -7.533 18.408 14.154 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -6.089 17.525 14.295 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -7.587 16.727 14.366 1.00 0.00 H ATOM 1138 N LEU A 74 -7.210 10.600 11.742 1.00 0.00 N ATOM 1139 CA LEU A 74 -6.169 9.751 12.390 1.00 0.00 C ATOM 1140 C LEU A 74 -4.796 10.411 12.253 1.00 0.00 C ATOM 1141 O LEU A 74 -4.560 11.196 11.355 1.00 0.00 O ATOM 1142 CB LEU A 74 -6.208 8.423 11.630 1.00 0.00 C ATOM 1143 CG LEU A 74 -5.911 8.664 10.149 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -4.398 8.680 9.929 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -6.529 7.541 9.316 1.00 0.00 C ATOM 1146 H LEU A 74 -7.841 10.203 11.107 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.408 9.590 13.429 1.00 0.00 H ATOM 1148 1HB LEU A 74 -5.467 7.752 12.041 1.00 0.00 H ATOM 1149 2HB LEU A 74 -7.188 7.980 11.730 1.00 0.00 H ATOM 1150 HG LEU A 74 -6.330 9.613 9.848 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -4.043 9.699 9.942 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -4.170 8.231 8.974 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -3.914 8.120 10.715 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -7.226 6.984 9.923 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -5.747 6.880 8.967 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -7.047 7.965 8.468 1.00 0.00 H ATOM 1157 N GLU A 75 -3.887 10.104 13.136 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.534 10.718 13.051 1.00 0.00 C ATOM 1159 C GLU A 75 -1.822 10.266 11.785 1.00 0.00 C ATOM 1160 O GLU A 75 -2.236 9.342 11.116 1.00 0.00 O ATOM 1161 CB GLU A 75 -1.783 10.225 14.276 1.00 0.00 C ATOM 1162 CG GLU A 75 -1.514 8.735 14.134 1.00 0.00 C ATOM 1163 CD GLU A 75 -2.027 8.000 15.374 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -2.961 7.227 15.235 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -1.479 8.224 16.440 1.00 0.00 O ATOM 1166 H GLU A 75 -4.095 9.470 13.854 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.598 11.785 13.076 1.00 0.00 H ATOM 1168 1HB GLU A 75 -0.846 10.754 14.363 1.00 0.00 H ATOM 1169 2HB GLU A 75 -2.374 10.399 15.151 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.018 8.363 13.255 1.00 0.00 H ATOM 1171 2HG GLU A 75 -0.458 8.580 14.038 1.00 0.00 H ATOM 1172 N LEU A 76 -0.744 10.909 11.465 1.00 0.00 N ATOM 1173 CA LEU A 76 0.019 10.524 10.251 1.00 0.00 C ATOM 1174 C LEU A 76 0.833 9.264 10.536 1.00 0.00 C ATOM 1175 O LEU A 76 1.551 8.770 9.689 1.00 0.00 O ATOM 1176 CB LEU A 76 0.942 11.710 9.978 1.00 0.00 C ATOM 1177 CG LEU A 76 1.840 11.944 11.193 1.00 0.00 C ATOM 1178 CD1 LEU A 76 3.298 12.026 10.740 1.00 0.00 C ATOM 1179 CD2 LEU A 76 1.443 13.255 11.876 1.00 0.00 C ATOM 1180 H LEU A 76 -0.430 11.641 12.034 1.00 0.00 H ATOM 1181 HA LEU A 76 -0.645 10.370 9.416 1.00 0.00 H ATOM 1182 1HB LEU A 76 1.554 11.497 9.113 1.00 0.00 H ATOM 1183 2HB LEU A 76 0.350 12.593 9.793 1.00 0.00 H ATOM 1184 HG LEU A 76 1.724 11.125 11.888 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 3.945 12.024 11.605 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 3.449 12.938 10.180 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 3.529 11.177 10.114 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 0.671 13.743 11.299 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 2.305 13.902 11.943 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 1.072 13.048 12.870 1.00 0.00 H ATOM 1191 N ASN A 77 0.731 8.741 11.728 1.00 0.00 N ATOM 1192 CA ASN A 77 1.510 7.512 12.061 1.00 0.00 C ATOM 1193 C ASN A 77 0.606 6.273 12.038 1.00 0.00 C ATOM 1194 O ASN A 77 0.883 5.281 12.682 1.00 0.00 O ATOM 1195 CB ASN A 77 2.060 7.753 13.468 1.00 0.00 C ATOM 1196 CG ASN A 77 2.861 9.056 13.489 1.00 0.00 C ATOM 1197 OD1 ASN A 77 3.715 9.272 12.651 1.00 0.00 O ATOM 1198 ND2 ASN A 77 2.622 9.940 14.419 1.00 0.00 N ATOM 1199 H ASN A 77 0.147 9.159 12.403 1.00 0.00 H ATOM 1200 HA ASN A 77 2.324 7.391 11.366 1.00 0.00 H ATOM 1201 1HB ASN A 77 1.241 7.822 14.168 1.00 0.00 H ATOM 1202 2HB ASN A 77 2.704 6.934 13.747 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 1.935 9.765 15.096 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 3.128 10.779 14.439 1.00 0.00 H ATOM 1205 N GLU A 78 -0.468 6.317 11.293 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.375 5.133 11.225 1.00 0.00 C ATOM 1207 C GLU A 78 -1.250 4.466 9.852 1.00 0.00 C ATOM 1208 O GLU A 78 -0.546 3.488 9.691 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.782 5.694 11.430 1.00 0.00 C ATOM 1210 CG GLU A 78 -3.312 5.246 12.795 1.00 0.00 C ATOM 1211 CD GLU A 78 -3.920 3.848 12.672 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -4.181 3.433 11.555 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -4.115 3.216 13.697 1.00 0.00 O ATOM 1214 H GLU A 78 -0.672 7.122 10.773 1.00 0.00 H ATOM 1215 HA GLU A 78 -1.138 4.431 12.010 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.748 6.773 11.393 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.435 5.326 10.654 1.00 0.00 H ATOM 1218 1HG GLU A 78 -2.499 5.223 13.506 1.00 0.00 H ATOM 1219 2HG GLU A 78 -4.069 5.937 13.133 1.00 0.00 H ATOM 1220 N GLY A 79 -1.911 4.992 8.858 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.805 4.389 7.499 1.00 0.00 C ATOM 1222 C GLY A 79 -0.401 4.663 6.958 1.00 0.00 C ATOM 1223 O GLY A 79 0.498 4.997 7.702 1.00 0.00 O ATOM 1224 H GLY A 79 -2.465 5.788 9.002 1.00 0.00 H ATOM 1225 1HA GLY A 79 -1.975 3.325 7.562 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.536 4.837 6.843 1.00 0.00 H ATOM 1227 N PHE A 80 -0.196 4.540 5.674 1.00 0.00 N ATOM 1228 CA PHE A 80 1.164 4.814 5.128 1.00 0.00 C ATOM 1229 C PHE A 80 1.084 5.148 3.640 1.00 0.00 C ATOM 1230 O PHE A 80 0.236 4.653 2.924 1.00 0.00 O ATOM 1231 CB PHE A 80 1.979 3.539 5.368 1.00 0.00 C ATOM 1232 CG PHE A 80 1.316 2.356 4.704 1.00 0.00 C ATOM 1233 CD1 PHE A 80 1.951 1.709 3.635 1.00 0.00 C ATOM 1234 CD2 PHE A 80 0.075 1.896 5.163 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.346 0.604 3.026 1.00 0.00 C ATOM 1236 CE2 PHE A 80 -0.530 0.792 4.551 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.105 0.145 3.484 1.00 0.00 C ATOM 1238 H PHE A 80 -0.928 4.278 5.072 1.00 0.00 H ATOM 1239 HA PHE A 80 1.614 5.636 5.663 1.00 0.00 H ATOM 1240 1HB PHE A 80 2.970 3.667 4.959 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.053 3.357 6.430 1.00 0.00 H ATOM 1242 HD1 PHE A 80 2.908 2.063 3.282 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.415 2.391 5.987 1.00 0.00 H ATOM 1244 HE1 PHE A 80 1.835 0.105 2.202 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -1.489 0.439 4.903 1.00 0.00 H ATOM 1246 HZ PHE A 80 -0.363 -0.706 3.012 1.00 0.00 H ATOM 1247 N LYS A 81 1.958 5.995 3.176 1.00 0.00 N ATOM 1248 CA LYS A 81 1.936 6.378 1.739 1.00 0.00 C ATOM 1249 C LYS A 81 2.842 5.450 0.932 1.00 0.00 C ATOM 1250 O LYS A 81 3.764 4.853 1.452 1.00 0.00 O ATOM 1251 CB LYS A 81 2.468 7.811 1.707 1.00 0.00 C ATOM 1252 CG LYS A 81 1.629 8.646 0.737 1.00 0.00 C ATOM 1253 CD LYS A 81 1.192 9.939 1.426 1.00 0.00 C ATOM 1254 CE LYS A 81 1.386 11.118 0.470 1.00 0.00 C ATOM 1255 NZ LYS A 81 2.852 11.373 0.476 1.00 0.00 N ATOM 1256 H LYS A 81 2.627 6.385 3.776 1.00 0.00 H ATOM 1257 HA LYS A 81 0.928 6.350 1.355 1.00 0.00 H ATOM 1258 1HB LYS A 81 2.406 8.238 2.697 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.497 7.806 1.380 1.00 0.00 H ATOM 1260 1HG LYS A 81 2.219 8.885 -0.137 1.00 0.00 H ATOM 1261 2HG LYS A 81 0.756 8.086 0.442 1.00 0.00 H ATOM 1262 1HD LYS A 81 0.150 9.865 1.701 1.00 0.00 H ATOM 1263 2HD LYS A 81 1.788 10.094 2.312 1.00 0.00 H ATOM 1264 1HE LYS A 81 1.052 10.853 -0.524 1.00 0.00 H ATOM 1265 2HE LYS A 81 0.857 11.987 0.830 1.00 0.00 H ATOM 1266 1HZ LYS A 81 3.083 12.089 -0.241 1.00 0.00 H ATOM 1267 2HZ LYS A 81 3.357 10.490 0.261 1.00 0.00 H ATOM 1268 3HZ LYS A 81 3.139 11.717 1.413 1.00 0.00 H ATOM 1269 N ALA A 82 2.584 5.327 -0.338 1.00 0.00 N ATOM 1270 CA ALA A 82 3.422 4.440 -1.188 1.00 0.00 C ATOM 1271 C ALA A 82 3.226 4.803 -2.660 1.00 0.00 C ATOM 1272 O ALA A 82 2.317 5.527 -3.015 1.00 0.00 O ATOM 1273 CB ALA A 82 2.916 3.026 -0.904 1.00 0.00 C ATOM 1274 H ALA A 82 1.835 5.819 -0.734 1.00 0.00 H ATOM 1275 HA ALA A 82 4.462 4.524 -0.914 1.00 0.00 H ATOM 1276 1HB ALA A 82 3.389 2.330 -1.583 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.845 2.992 -1.041 1.00 0.00 H ATOM 1278 3HB ALA A 82 3.158 2.755 0.113 1.00 0.00 H ATOM 1279 N ILE A 83 4.068 4.307 -3.521 1.00 0.00 N ATOM 1280 CA ILE A 83 3.925 4.628 -4.969 1.00 0.00 C ATOM 1281 C ILE A 83 4.245 3.405 -5.824 1.00 0.00 C ATOM 1282 O ILE A 83 4.815 2.436 -5.361 1.00 0.00 O ATOM 1283 CB ILE A 83 4.948 5.727 -5.254 1.00 0.00 C ATOM 1284 CG1 ILE A 83 6.324 5.276 -4.763 1.00 0.00 C ATOM 1285 CG2 ILE A 83 4.549 7.026 -4.552 1.00 0.00 C ATOM 1286 CD1 ILE A 83 7.174 4.868 -5.966 1.00 0.00 C ATOM 1287 H ILE A 83 4.792 3.723 -3.215 1.00 0.00 H ATOM 1288 HA ILE A 83 2.930 4.988 -5.181 1.00 0.00 H ATOM 1289 HB ILE A 83 4.992 5.902 -6.320 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 6.805 6.089 -4.238 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.215 4.433 -4.099 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 4.920 7.868 -5.123 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.974 7.046 -3.561 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 3.473 7.084 -4.486 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.681 5.179 -6.876 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 7.295 3.794 -5.973 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 8.142 5.340 -5.902 1.00 0.00 H ATOM 1298 N MET A 84 3.890 3.454 -7.072 1.00 0.00 N ATOM 1299 CA MET A 84 4.170 2.316 -7.983 1.00 0.00 C ATOM 1300 C MET A 84 4.092 2.819 -9.426 1.00 0.00 C ATOM 1301 O MET A 84 3.165 3.512 -9.794 1.00 0.00 O ATOM 1302 CB MET A 84 3.075 1.289 -7.652 1.00 0.00 C ATOM 1303 CG MET A 84 2.361 0.805 -8.919 1.00 0.00 C ATOM 1304 SD MET A 84 1.128 -0.446 -8.479 1.00 0.00 S ATOM 1305 CE MET A 84 0.509 0.356 -6.977 1.00 0.00 C ATOM 1306 H MET A 84 3.436 4.250 -7.417 1.00 0.00 H ATOM 1307 HA MET A 84 5.145 1.901 -7.778 1.00 0.00 H ATOM 1308 1HB MET A 84 3.522 0.440 -7.155 1.00 0.00 H ATOM 1309 2HB MET A 84 2.355 1.747 -6.992 1.00 0.00 H ATOM 1310 1HG MET A 84 1.870 1.640 -9.397 1.00 0.00 H ATOM 1311 2HG MET A 84 3.083 0.375 -9.599 1.00 0.00 H ATOM 1312 1HE MET A 84 0.356 1.410 -7.172 1.00 0.00 H ATOM 1313 2HE MET A 84 1.230 0.240 -6.182 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.427 -0.102 -6.685 1.00 0.00 H ATOM 1315 N TYR A 85 5.066 2.490 -10.233 1.00 0.00 N ATOM 1316 CA TYR A 85 5.056 2.960 -11.649 1.00 0.00 C ATOM 1317 C TYR A 85 3.629 2.962 -12.196 1.00 0.00 C ATOM 1318 O TYR A 85 2.930 1.970 -12.142 1.00 0.00 O ATOM 1319 CB TYR A 85 5.921 1.953 -12.410 1.00 0.00 C ATOM 1320 CG TYR A 85 7.188 2.630 -12.875 1.00 0.00 C ATOM 1321 CD1 TYR A 85 8.405 2.341 -12.248 1.00 0.00 C ATOM 1322 CD2 TYR A 85 7.146 3.549 -13.933 1.00 0.00 C ATOM 1323 CE1 TYR A 85 9.580 2.971 -12.675 1.00 0.00 C ATOM 1324 CE2 TYR A 85 8.323 4.177 -14.360 1.00 0.00 C ATOM 1325 CZ TYR A 85 9.539 3.888 -13.731 1.00 0.00 C ATOM 1326 OH TYR A 85 10.699 4.509 -14.150 1.00 0.00 O ATOM 1327 H TYR A 85 5.808 1.941 -9.907 1.00 0.00 H ATOM 1328 HA TYR A 85 5.488 3.946 -11.720 1.00 0.00 H ATOM 1329 1HB TYR A 85 6.172 1.130 -11.757 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.375 1.583 -13.264 1.00 0.00 H ATOM 1331 HD1 TYR A 85 8.438 1.632 -11.434 1.00 0.00 H ATOM 1332 HD2 TYR A 85 6.207 3.772 -14.419 1.00 0.00 H ATOM 1333 HE1 TYR A 85 10.519 2.748 -12.191 1.00 0.00 H ATOM 1334 HE2 TYR A 85 8.291 4.886 -15.176 1.00 0.00 H ATOM 1335 HH TYR A 85 11.411 4.226 -13.572 1.00 0.00 H ATOM 1336 N LYS A 86 3.187 4.074 -12.708 1.00 0.00 N ATOM 1337 CA LYS A 86 1.795 4.136 -13.240 1.00 0.00 C ATOM 1338 C LYS A 86 1.515 2.918 -14.120 1.00 0.00 C ATOM 1339 O LYS A 86 0.391 2.479 -14.236 1.00 0.00 O ATOM 1340 CB LYS A 86 1.741 5.419 -14.069 1.00 0.00 C ATOM 1341 CG LYS A 86 2.059 6.621 -13.178 1.00 0.00 C ATOM 1342 CD LYS A 86 1.797 7.914 -13.953 1.00 0.00 C ATOM 1343 CE LYS A 86 0.383 8.411 -13.650 1.00 0.00 C ATOM 1344 NZ LYS A 86 0.081 9.396 -14.728 1.00 0.00 N ATOM 1345 H LYS A 86 3.762 4.872 -12.722 1.00 0.00 H ATOM 1346 HA LYS A 86 1.079 4.182 -12.435 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.466 5.361 -14.869 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.752 5.537 -14.487 1.00 0.00 H ATOM 1349 1HG LYS A 86 1.431 6.593 -12.299 1.00 0.00 H ATOM 1350 2HG LYS A 86 3.096 6.586 -12.882 1.00 0.00 H ATOM 1351 1HD LYS A 86 2.516 8.663 -13.656 1.00 0.00 H ATOM 1352 2HD LYS A 86 1.890 7.723 -15.012 1.00 0.00 H ATOM 1353 1HE LYS A 86 -0.317 7.588 -13.682 1.00 0.00 H ATOM 1354 2HE LYS A 86 0.353 8.896 -12.688 1.00 0.00 H ATOM 1355 1HZ LYS A 86 -0.930 9.636 -14.705 1.00 0.00 H ATOM 1356 2HZ LYS A 86 0.318 8.981 -15.652 1.00 0.00 H ATOM 1357 3HZ LYS A 86 0.644 10.257 -14.579 1.00 0.00 H ATOM 1358 N ASN A 87 2.518 2.345 -14.721 1.00 0.00 N ATOM 1359 CA ASN A 87 2.264 1.140 -15.555 1.00 0.00 C ATOM 1360 C ASN A 87 1.912 -0.025 -14.636 1.00 0.00 C ATOM 1361 O ASN A 87 0.906 -0.683 -14.810 1.00 0.00 O ATOM 1362 CB ASN A 87 3.570 0.876 -16.304 1.00 0.00 C ATOM 1363 CG ASN A 87 3.412 1.297 -17.763 1.00 0.00 C ATOM 1364 OD1 ASN A 87 2.355 1.140 -18.344 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.425 1.830 -18.384 1.00 0.00 N ATOM 1366 H ASN A 87 3.429 2.690 -14.607 1.00 0.00 H ATOM 1367 HA ASN A 87 1.460 1.327 -16.248 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.368 1.446 -15.851 1.00 0.00 H ATOM 1369 2HB ASN A 87 3.805 -0.175 -16.259 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.275 1.957 -17.915 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.335 2.104 -19.318 1.00 0.00 H ATOM 1372 N GLN A 88 2.714 -0.265 -13.635 1.00 0.00 N ATOM 1373 CA GLN A 88 2.395 -1.361 -12.686 1.00 0.00 C ATOM 1374 C GLN A 88 1.086 -1.013 -11.980 1.00 0.00 C ATOM 1375 O GLN A 88 0.399 -1.865 -11.451 1.00 0.00 O ATOM 1376 CB GLN A 88 3.560 -1.391 -11.694 1.00 0.00 C ATOM 1377 CG GLN A 88 4.199 -2.780 -11.697 1.00 0.00 C ATOM 1378 CD GLN A 88 4.609 -3.154 -13.123 1.00 0.00 C ATOM 1379 OE1 GLN A 88 4.564 -4.309 -13.499 1.00 0.00 O ATOM 1380 NE2 GLN A 88 5.009 -2.219 -13.942 1.00 0.00 N ATOM 1381 H GLN A 88 3.508 0.293 -13.495 1.00 0.00 H ATOM 1382 HA GLN A 88 2.314 -2.304 -13.203 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.296 -0.654 -11.982 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.195 -1.168 -10.703 1.00 0.00 H ATOM 1385 1HG GLN A 88 5.072 -2.774 -11.061 1.00 0.00 H ATOM 1386 2HG GLN A 88 3.489 -3.505 -11.328 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 5.045 -1.288 -13.642 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 5.276 -2.449 -14.857 1.00 0.00 H ATOM 1389 N PHE A 89 0.733 0.247 -11.988 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.536 0.678 -11.343 1.00 0.00 C ATOM 1391 C PHE A 89 -1.709 0.302 -12.249 1.00 0.00 C ATOM 1392 O PHE A 89 -2.678 -0.285 -11.811 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.406 2.200 -11.205 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.771 2.849 -11.267 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.651 2.738 -10.184 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.155 3.558 -12.412 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -3.915 3.336 -10.244 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.419 4.156 -12.473 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.299 4.045 -11.389 1.00 0.00 C ATOM 1400 H PHE A 89 1.300 0.911 -12.433 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.642 0.223 -10.371 1.00 0.00 H ATOM 1402 1HB PHE A 89 0.058 2.434 -10.259 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.208 2.580 -12.009 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -2.353 2.191 -9.301 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -1.476 3.643 -13.247 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -4.593 3.250 -9.408 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -3.716 4.704 -13.355 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.274 4.506 -11.435 1.00 0.00 H ATOM 1409 N GLU A 90 -1.618 0.614 -13.515 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.724 0.245 -14.432 1.00 0.00 C ATOM 1411 C GLU A 90 -3.029 -1.222 -14.210 1.00 0.00 C ATOM 1412 O GLU A 90 -4.166 -1.636 -14.103 1.00 0.00 O ATOM 1413 CB GLU A 90 -2.171 0.466 -15.836 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.446 1.804 -15.898 1.00 0.00 C ATOM 1415 CD GLU A 90 -2.048 2.670 -17.007 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -1.661 2.489 -18.150 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -2.884 3.503 -16.693 1.00 0.00 O ATOM 1418 H GLU A 90 -0.822 1.069 -13.860 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.596 0.858 -14.261 1.00 0.00 H ATOM 1420 1HB GLU A 90 -1.484 -0.329 -16.083 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.978 0.471 -16.534 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.555 2.301 -14.949 1.00 0.00 H ATOM 1423 2HG GLU A 90 -0.399 1.637 -16.100 1.00 0.00 H ATOM 1424 N THR A 91 -1.997 -2.002 -14.115 1.00 0.00 N ATOM 1425 CA THR A 91 -2.181 -3.457 -13.867 1.00 0.00 C ATOM 1426 C THR A 91 -2.989 -3.644 -12.583 1.00 0.00 C ATOM 1427 O THR A 91 -3.923 -4.420 -12.530 1.00 0.00 O ATOM 1428 CB THR A 91 -0.770 -4.022 -13.701 1.00 0.00 C ATOM 1429 OG1 THR A 91 -0.118 -4.044 -14.966 1.00 0.00 O ATOM 1430 CG2 THR A 91 -0.853 -5.441 -13.134 1.00 0.00 C ATOM 1431 H THR A 91 -1.095 -1.618 -14.190 1.00 0.00 H ATOM 1432 HA THR A 91 -2.677 -3.927 -14.700 1.00 0.00 H ATOM 1433 HB THR A 91 -0.211 -3.399 -13.019 1.00 0.00 H ATOM 1434 HG1 THR A 91 0.013 -4.961 -15.221 1.00 0.00 H ATOM 1435 1HG2 THR A 91 -0.667 -5.415 -12.071 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -0.113 -6.064 -13.615 1.00 0.00 H ATOM 1437 3HG2 THR A 91 -1.838 -5.843 -13.316 1.00 0.00 H ATOM 1438 N PHE A 92 -2.647 -2.920 -11.550 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.406 -3.036 -10.278 1.00 0.00 C ATOM 1440 C PHE A 92 -4.845 -2.566 -10.513 1.00 0.00 C ATOM 1441 O PHE A 92 -5.773 -3.035 -9.886 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.661 -2.120 -9.299 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.607 -1.605 -8.240 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -3.649 -2.214 -6.980 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -4.440 -0.515 -8.519 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -4.524 -1.734 -6.000 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -5.317 -0.034 -7.539 1.00 0.00 C ATOM 1448 CZ PHE A 92 -5.358 -0.644 -6.279 1.00 0.00 C ATOM 1449 H PHE A 92 -1.900 -2.288 -11.617 1.00 0.00 H ATOM 1450 HA PHE A 92 -3.392 -4.055 -9.920 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.864 -2.676 -8.826 1.00 0.00 H ATOM 1452 2HB PHE A 92 -2.241 -1.286 -9.841 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -3.005 -3.055 -6.766 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -4.406 -0.047 -9.493 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -4.556 -2.203 -5.029 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -5.960 0.807 -7.755 1.00 0.00 H ATOM 1457 HZ PHE A 92 -6.033 -0.274 -5.522 1.00 0.00 H ATOM 1458 N ASP A 93 -5.033 -1.649 -11.425 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.409 -1.161 -11.716 1.00 0.00 C ATOM 1460 C ASP A 93 -7.137 -2.190 -12.578 1.00 0.00 C ATOM 1461 O ASP A 93 -8.252 -2.575 -12.291 1.00 0.00 O ATOM 1462 CB ASP A 93 -6.214 0.150 -12.477 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.724 1.319 -11.632 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -6.692 1.207 -10.418 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -7.139 2.307 -12.214 1.00 0.00 O ATOM 1466 H ASP A 93 -4.272 -1.292 -11.928 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.952 -0.989 -10.800 1.00 0.00 H ATOM 1468 1HB ASP A 93 -5.163 0.290 -12.686 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.764 0.112 -13.404 1.00 0.00 H ATOM 1470 N SER A 94 -6.507 -2.660 -13.621 1.00 0.00 N ATOM 1471 CA SER A 94 -7.171 -3.686 -14.468 1.00 0.00 C ATOM 1472 C SER A 94 -7.653 -4.810 -13.558 1.00 0.00 C ATOM 1473 O SER A 94 -8.761 -5.296 -13.676 1.00 0.00 O ATOM 1474 CB SER A 94 -6.091 -4.181 -15.428 1.00 0.00 C ATOM 1475 OG SER A 94 -6.388 -5.515 -15.820 1.00 0.00 O ATOM 1476 H SER A 94 -5.600 -2.354 -13.831 1.00 0.00 H ATOM 1477 HA SER A 94 -7.997 -3.255 -15.013 1.00 0.00 H ATOM 1478 1HB SER A 94 -6.066 -3.553 -16.302 1.00 0.00 H ATOM 1479 2HB SER A 94 -5.128 -4.146 -14.934 1.00 0.00 H ATOM 1480 HG SER A 94 -7.217 -5.503 -16.305 1.00 0.00 H ATOM 1481 N LYS A 95 -6.832 -5.201 -12.623 1.00 0.00 N ATOM 1482 CA LYS A 95 -7.240 -6.260 -11.669 1.00 0.00 C ATOM 1483 C LYS A 95 -8.539 -5.835 -11.001 1.00 0.00 C ATOM 1484 O LYS A 95 -9.533 -6.535 -11.019 1.00 0.00 O ATOM 1485 CB LYS A 95 -6.113 -6.286 -10.644 1.00 0.00 C ATOM 1486 CG LYS A 95 -5.442 -7.643 -10.688 1.00 0.00 C ATOM 1487 CD LYS A 95 -3.949 -7.492 -10.394 1.00 0.00 C ATOM 1488 CE LYS A 95 -3.155 -7.651 -11.694 1.00 0.00 C ATOM 1489 NZ LYS A 95 -3.083 -9.121 -11.928 1.00 0.00 N ATOM 1490 H LYS A 95 -5.954 -4.779 -12.531 1.00 0.00 H ATOM 1491 HA LYS A 95 -7.339 -7.216 -12.157 1.00 0.00 H ATOM 1492 1HB LYS A 95 -5.391 -5.517 -10.881 1.00 0.00 H ATOM 1493 2HB LYS A 95 -6.514 -6.114 -9.657 1.00 0.00 H ATOM 1494 1HG LYS A 95 -5.899 -8.283 -9.952 1.00 0.00 H ATOM 1495 2HG LYS A 95 -5.576 -8.064 -11.669 1.00 0.00 H ATOM 1496 1HD LYS A 95 -3.762 -6.515 -9.974 1.00 0.00 H ATOM 1497 2HD LYS A 95 -3.641 -8.252 -9.692 1.00 0.00 H ATOM 1498 1HE LYS A 95 -3.671 -7.163 -12.509 1.00 0.00 H ATOM 1499 2HE LYS A 95 -2.162 -7.246 -11.581 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -3.226 -9.319 -12.938 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -3.822 -9.599 -11.372 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -2.150 -9.473 -11.636 1.00 0.00 H ATOM 1503 N LEU A 96 -8.525 -4.673 -10.424 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.738 -4.141 -9.753 1.00 0.00 C ATOM 1505 C LEU A 96 -10.871 -3.980 -10.772 1.00 0.00 C ATOM 1506 O LEU A 96 -12.023 -4.226 -10.474 1.00 0.00 O ATOM 1507 CB LEU A 96 -9.307 -2.781 -9.210 1.00 0.00 C ATOM 1508 CG LEU A 96 -9.209 -2.844 -7.686 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.392 -1.655 -7.178 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -10.613 -2.789 -7.079 1.00 0.00 C ATOM 1511 H LEU A 96 -7.703 -4.140 -10.439 1.00 0.00 H ATOM 1512 HA LEU A 96 -10.040 -4.787 -8.944 1.00 0.00 H ATOM 1513 1HB LEU A 96 -8.343 -2.519 -9.621 1.00 0.00 H ATOM 1514 2HB LEU A 96 -10.031 -2.036 -9.493 1.00 0.00 H ATOM 1515 HG LEU A 96 -8.724 -3.764 -7.396 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -8.729 -1.383 -6.189 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -8.523 -0.816 -7.846 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -7.347 -1.926 -7.140 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -10.580 -2.249 -6.144 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -10.967 -3.794 -6.903 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -11.281 -2.287 -7.762 1.00 0.00 H ATOM 1522 N ARG A 97 -10.557 -3.569 -11.975 1.00 0.00 N ATOM 1523 CA ARG A 97 -11.629 -3.396 -12.998 1.00 0.00 C ATOM 1524 C ARG A 97 -12.476 -4.667 -13.101 1.00 0.00 C ATOM 1525 O ARG A 97 -13.621 -4.627 -13.500 1.00 0.00 O ATOM 1526 CB ARG A 97 -10.895 -3.146 -14.316 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.510 -1.670 -14.431 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.746 -1.455 -15.739 1.00 0.00 C ATOM 1529 NE ARG A 97 -8.610 -0.557 -15.392 1.00 0.00 N ATOM 1530 CZ ARG A 97 -7.898 -0.011 -16.342 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -8.034 -0.416 -17.576 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -7.051 0.943 -16.061 1.00 0.00 N ATOM 1533 H ARG A 97 -9.620 -3.372 -12.205 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.249 -2.549 -12.755 1.00 0.00 H ATOM 1535 1HB ARG A 97 -10.006 -3.754 -14.353 1.00 0.00 H ATOM 1536 2HB ARG A 97 -11.545 -3.408 -15.137 1.00 0.00 H ATOM 1537 1HG ARG A 97 -11.404 -1.066 -14.434 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.884 -1.389 -13.598 1.00 0.00 H ATOM 1539 1HD ARG A 97 -9.380 -2.401 -16.112 1.00 0.00 H ATOM 1540 2HD ARG A 97 -10.381 -0.980 -16.470 1.00 0.00 H ATOM 1541 HE ARG A 97 -8.393 -0.379 -14.453 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -8.684 -1.144 -17.795 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -7.488 0.001 -18.303 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -6.947 1.257 -15.118 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -6.506 1.357 -16.790 1.00 0.00 H ATOM 1546 N LYS A 98 -11.924 -5.801 -12.757 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.712 -7.064 -12.854 1.00 0.00 C ATOM 1548 C LYS A 98 -13.639 -7.206 -11.658 1.00 0.00 C ATOM 1549 O LYS A 98 -14.653 -7.874 -11.710 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.674 -8.182 -12.872 1.00 0.00 C ATOM 1551 CG LYS A 98 -10.577 -7.839 -13.879 1.00 0.00 C ATOM 1552 CD LYS A 98 -11.166 -7.835 -15.288 1.00 0.00 C ATOM 1553 CE LYS A 98 -10.064 -7.524 -16.301 1.00 0.00 C ATOM 1554 NZ LYS A 98 -10.284 -8.485 -17.420 1.00 0.00 N ATOM 1555 H LYS A 98 -10.994 -5.825 -12.448 1.00 0.00 H ATOM 1556 HA LYS A 98 -13.281 -7.068 -13.753 1.00 0.00 H ATOM 1557 1HB LYS A 98 -11.241 -8.288 -11.888 1.00 0.00 H ATOM 1558 2HB LYS A 98 -12.147 -9.108 -13.160 1.00 0.00 H ATOM 1559 1HG LYS A 98 -10.169 -6.865 -13.658 1.00 0.00 H ATOM 1560 2HG LYS A 98 -9.794 -8.574 -13.820 1.00 0.00 H ATOM 1561 1HD LYS A 98 -11.591 -8.805 -15.503 1.00 0.00 H ATOM 1562 2HD LYS A 98 -11.937 -7.082 -15.355 1.00 0.00 H ATOM 1563 1HE LYS A 98 -10.155 -6.505 -16.650 1.00 0.00 H ATOM 1564 2HE LYS A 98 -9.094 -7.686 -15.859 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -9.594 -9.260 -17.351 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -10.164 -7.993 -18.327 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -11.246 -8.876 -17.361 1.00 0.00 H ATOM 1568 N ILE A 99 -13.304 -6.566 -10.593 1.00 0.00 N ATOM 1569 CA ILE A 99 -14.162 -6.628 -9.383 1.00 0.00 C ATOM 1570 C ILE A 99 -14.992 -5.350 -9.300 1.00 0.00 C ATOM 1571 O ILE A 99 -15.863 -5.210 -8.465 1.00 0.00 O ATOM 1572 CB ILE A 99 -13.190 -6.706 -8.207 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -12.076 -7.709 -8.521 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.944 -7.162 -6.955 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.977 -7.599 -7.463 1.00 0.00 C ATOM 1576 H ILE A 99 -12.491 -6.026 -10.596 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.796 -7.499 -9.406 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.762 -5.729 -8.036 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -12.483 -8.710 -8.517 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -11.661 -7.493 -9.493 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -14.011 -8.240 -6.949 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -14.937 -6.738 -6.961 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -13.415 -6.827 -6.075 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -10.698 -6.563 -7.340 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.114 -8.169 -7.779 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -11.340 -7.988 -6.523 1.00 0.00 H ATOM 1587 N PHE A 100 -14.709 -4.406 -10.158 1.00 0.00 N ATOM 1588 CA PHE A 100 -15.460 -3.123 -10.127 1.00 0.00 C ATOM 1589 C PHE A 100 -15.862 -2.683 -11.540 1.00 0.00 C ATOM 1590 O PHE A 100 -16.492 -1.660 -11.718 1.00 0.00 O ATOM 1591 CB PHE A 100 -14.469 -2.129 -9.534 1.00 0.00 C ATOM 1592 CG PHE A 100 -15.008 -1.602 -8.231 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -15.747 -0.416 -8.206 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -14.769 -2.306 -7.048 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -16.247 0.069 -6.992 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -15.267 -1.822 -5.833 1.00 0.00 C ATOM 1597 CZ PHE A 100 -16.007 -0.634 -5.806 1.00 0.00 C ATOM 1598 H PHE A 100 -13.990 -4.537 -10.811 1.00 0.00 H ATOM 1599 HA PHE A 100 -16.327 -3.204 -9.492 1.00 0.00 H ATOM 1600 1HB PHE A 100 -13.525 -2.625 -9.360 1.00 0.00 H ATOM 1601 2HB PHE A 100 -14.325 -1.315 -10.223 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -15.931 0.125 -9.121 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -14.197 -3.223 -7.074 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -16.818 0.986 -6.970 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -15.083 -2.365 -4.919 1.00 0.00 H ATOM 1606 HZ PHE A 100 -16.392 -0.260 -4.871 1.00 0.00 H ATOM 1607 N ASN A 101 -15.497 -3.440 -12.544 1.00 0.00 N ATOM 1608 CA ASN A 101 -15.857 -3.061 -13.942 1.00 0.00 C ATOM 1609 C ASN A 101 -15.340 -1.656 -14.272 1.00 0.00 C ATOM 1610 O ASN A 101 -15.717 -1.055 -15.258 1.00 0.00 O ATOM 1611 CB ASN A 101 -17.371 -3.082 -13.940 1.00 0.00 C ATOM 1612 CG ASN A 101 -17.906 -2.539 -15.265 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -18.228 -1.372 -15.371 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -18.019 -3.342 -16.286 1.00 0.00 N ATOM 1615 H ASN A 101 -14.990 -4.254 -12.379 1.00 0.00 H ATOM 1616 HA ASN A 101 -15.477 -3.784 -14.644 1.00 0.00 H ATOM 1617 1HB ASN A 101 -17.714 -4.096 -13.797 1.00 0.00 H ATOM 1618 2HB ASN A 101 -17.717 -2.469 -13.129 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -17.760 -4.284 -16.200 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -18.363 -3.005 -17.139 1.00 0.00 H ATOM 1621 N ASN A 102 -14.479 -1.139 -13.449 1.00 0.00 N ATOM 1622 CA ASN A 102 -13.918 0.223 -13.691 1.00 0.00 C ATOM 1623 C ASN A 102 -12.552 0.353 -13.012 1.00 0.00 C ATOM 1624 O ASN A 102 -12.139 -0.510 -12.264 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.919 1.191 -13.056 1.00 0.00 C ATOM 1626 CG ASN A 102 -16.110 1.385 -13.995 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -15.944 1.486 -15.194 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -17.315 1.444 -13.496 1.00 0.00 N ATOM 1629 H ASN A 102 -14.196 -1.650 -12.669 1.00 0.00 H ATOM 1630 HA ASN A 102 -13.835 0.417 -14.749 1.00 0.00 H ATOM 1631 1HB ASN A 102 -15.262 0.786 -12.115 1.00 0.00 H ATOM 1632 2HB ASN A 102 -14.438 2.144 -12.885 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -17.449 1.365 -12.529 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -18.085 1.566 -14.090 1.00 0.00 H ATOM 1635 N GLY A 103 -11.846 1.421 -13.265 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.509 1.593 -12.631 1.00 0.00 C ATOM 1637 C GLY A 103 -10.627 2.543 -11.437 1.00 0.00 C ATOM 1638 O GLY A 103 -11.581 3.288 -11.317 1.00 0.00 O ATOM 1639 H GLY A 103 -12.195 2.108 -13.871 1.00 0.00 H ATOM 1640 1HA GLY A 103 -10.145 0.633 -12.293 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.820 2.008 -13.350 1.00 0.00 H ATOM 1642 N LEU A 104 -9.665 2.527 -10.556 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.728 3.436 -9.377 1.00 0.00 C ATOM 1644 C LEU A 104 -10.156 4.832 -9.832 1.00 0.00 C ATOM 1645 O LEU A 104 -10.957 5.489 -9.197 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.305 3.463 -8.821 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.339 3.183 -7.319 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.895 1.779 -7.076 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.921 3.273 -6.754 1.00 0.00 C ATOM 1650 H LEU A 104 -8.902 1.922 -10.670 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.412 3.051 -8.637 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.712 2.708 -9.316 1.00 0.00 H ATOM 1653 2HB LEU A 104 -7.869 4.435 -8.995 1.00 0.00 H ATOM 1654 HG LEU A 104 -8.972 3.911 -6.831 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -8.559 1.117 -7.861 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -9.974 1.814 -7.073 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -8.543 1.413 -6.122 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.749 2.443 -6.085 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.807 4.201 -6.216 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -6.208 3.236 -7.565 1.00 0.00 H ATOM 1661 N ARG A 105 -9.630 5.281 -10.937 1.00 0.00 N ATOM 1662 CA ARG A 105 -10.003 6.629 -11.453 1.00 0.00 C ATOM 1663 C ARG A 105 -11.526 6.754 -11.571 1.00 0.00 C ATOM 1664 O ARG A 105 -12.100 7.778 -11.256 1.00 0.00 O ATOM 1665 CB ARG A 105 -9.352 6.730 -12.835 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.531 5.412 -13.588 1.00 0.00 C ATOM 1667 CD ARG A 105 -8.159 4.837 -13.947 1.00 0.00 C ATOM 1668 NE ARG A 105 -7.936 5.228 -15.367 1.00 0.00 N ATOM 1669 CZ ARG A 105 -6.724 5.433 -15.806 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -5.831 4.484 -15.727 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -6.404 6.585 -16.326 1.00 0.00 N ATOM 1672 H ARG A 105 -8.990 4.728 -11.431 1.00 0.00 H ATOM 1673 HA ARG A 105 -9.612 7.396 -10.811 1.00 0.00 H ATOM 1674 1HB ARG A 105 -9.820 7.528 -13.391 1.00 0.00 H ATOM 1675 2HB ARG A 105 -8.299 6.938 -12.723 1.00 0.00 H ATOM 1676 1HG ARG A 105 -10.062 4.711 -12.963 1.00 0.00 H ATOM 1677 2HG ARG A 105 -10.094 5.588 -14.491 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.396 5.264 -13.311 1.00 0.00 H ATOM 1679 2HD ARG A 105 -8.167 3.763 -13.857 1.00 0.00 H ATOM 1680 HE ARG A 105 -8.700 5.332 -15.973 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -6.074 3.598 -15.330 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -4.902 4.642 -16.064 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -7.088 7.313 -16.388 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -5.475 6.743 -16.663 1.00 0.00 H ATOM 1685 N ASP A 106 -12.186 5.722 -12.025 1.00 0.00 N ATOM 1686 CA ASP A 106 -13.666 5.788 -12.160 1.00 0.00 C ATOM 1687 C ASP A 106 -14.312 5.804 -10.776 1.00 0.00 C ATOM 1688 O ASP A 106 -15.461 6.165 -10.619 1.00 0.00 O ATOM 1689 CB ASP A 106 -14.050 4.515 -12.916 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.326 4.853 -14.382 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -13.706 4.244 -15.237 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -15.154 5.717 -14.623 1.00 0.00 O ATOM 1693 H ASP A 106 -11.712 4.905 -12.273 1.00 0.00 H ATOM 1694 HA ASP A 106 -13.957 6.657 -12.728 1.00 0.00 H ATOM 1695 1HB ASP A 106 -13.237 3.804 -12.857 1.00 0.00 H ATOM 1696 2HB ASP A 106 -14.935 4.085 -12.474 1.00 0.00 H ATOM 1697 N LEU A 107 -13.578 5.412 -9.771 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.154 5.400 -8.391 1.00 0.00 C ATOM 1699 C LEU A 107 -13.792 6.683 -7.637 1.00 0.00 C ATOM 1700 O LEU A 107 -14.298 6.943 -6.563 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.522 4.190 -7.704 1.00 0.00 C ATOM 1702 CG LEU A 107 -13.564 2.989 -8.647 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -13.003 1.761 -7.928 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -15.011 2.719 -9.065 1.00 0.00 C ATOM 1705 H LEU A 107 -12.651 5.119 -9.923 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.224 5.280 -8.434 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.497 4.416 -7.451 1.00 0.00 H ATOM 1708 2HB LEU A 107 -14.074 3.959 -6.807 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.966 3.196 -9.524 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.930 1.848 -7.852 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -13.253 0.871 -8.486 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -13.430 1.697 -6.938 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -15.359 3.524 -9.697 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -15.634 2.659 -8.184 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -15.063 1.787 -9.607 1.00 0.00 H ATOM 1716 N GLN A 108 -12.917 7.483 -8.180 1.00 0.00 N ATOM 1717 CA GLN A 108 -12.526 8.742 -7.479 1.00 0.00 C ATOM 1718 C GLN A 108 -13.674 9.744 -7.496 1.00 0.00 C ATOM 1719 O GLN A 108 -14.569 9.696 -6.673 1.00 0.00 O ATOM 1720 CB GLN A 108 -11.317 9.268 -8.253 1.00 0.00 C ATOM 1721 CG GLN A 108 -10.102 8.384 -7.962 1.00 0.00 C ATOM 1722 CD GLN A 108 -9.228 9.055 -6.901 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -9.406 8.831 -5.720 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -8.282 9.872 -7.275 1.00 0.00 N ATOM 1725 H GLN A 108 -12.514 7.257 -9.044 1.00 0.00 H ATOM 1726 HA GLN A 108 -12.249 8.535 -6.475 1.00 0.00 H ATOM 1727 1HB GLN A 108 -11.532 9.248 -9.313 1.00 0.00 H ATOM 1728 2HB GLN A 108 -11.106 10.281 -7.946 1.00 0.00 H ATOM 1729 1HG GLN A 108 -10.436 7.422 -7.600 1.00 0.00 H ATOM 1730 2HG GLN A 108 -9.529 8.249 -8.866 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -8.136 10.050 -8.227 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -7.718 10.308 -6.603 1.00 0.00 H ATOM 1733 N ASN A 109 -13.664 10.643 -8.428 1.00 0.00 N ATOM 1734 CA ASN A 109 -14.760 11.646 -8.510 1.00 0.00 C ATOM 1735 C ASN A 109 -16.038 10.984 -9.034 1.00 0.00 C ATOM 1736 O ASN A 109 -17.036 11.636 -9.267 1.00 0.00 O ATOM 1737 CB ASN A 109 -14.257 12.702 -9.496 1.00 0.00 C ATOM 1738 CG ASN A 109 -13.343 13.693 -8.770 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -13.111 14.785 -9.249 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -12.808 13.357 -7.627 1.00 0.00 N ATOM 1741 H ASN A 109 -12.938 10.654 -9.078 1.00 0.00 H ATOM 1742 HA ASN A 109 -14.935 12.096 -7.545 1.00 0.00 H ATOM 1743 1HB ASN A 109 -13.704 12.218 -10.289 1.00 0.00 H ATOM 1744 2HB ASN A 109 -15.098 13.233 -9.916 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -12.992 12.476 -7.239 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -12.222 13.986 -7.157 1.00 0.00 H ATOM 1747 N GLY A 110 -16.018 9.689 -9.221 1.00 0.00 N ATOM 1748 CA GLY A 110 -17.232 8.992 -9.731 1.00 0.00 C ATOM 1749 C GLY A 110 -18.359 9.104 -8.702 1.00 0.00 C ATOM 1750 O GLY A 110 -19.509 9.285 -9.046 1.00 0.00 O ATOM 1751 H GLY A 110 -15.203 9.175 -9.029 1.00 0.00 H ATOM 1752 1HA GLY A 110 -17.544 9.447 -10.660 1.00 0.00 H ATOM 1753 2HA GLY A 110 -17.005 7.950 -9.898 1.00 0.00 H ATOM 1754 N ARG A 111 -18.039 8.995 -7.440 1.00 0.00 N ATOM 1755 CA ARG A 111 -19.093 9.092 -6.394 1.00 0.00 C ATOM 1756 C ARG A 111 -18.980 10.423 -5.647 1.00 0.00 C ATOM 1757 O ARG A 111 -19.431 11.448 -6.114 1.00 0.00 O ATOM 1758 CB ARG A 111 -18.826 7.908 -5.462 1.00 0.00 C ATOM 1759 CG ARG A 111 -18.967 6.602 -6.241 1.00 0.00 C ATOM 1760 CD ARG A 111 -20.438 6.184 -6.284 1.00 0.00 C ATOM 1761 NE ARG A 111 -20.551 5.314 -7.487 1.00 0.00 N ATOM 1762 CZ ARG A 111 -21.694 5.194 -8.105 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -22.189 6.208 -8.760 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -22.338 4.059 -8.073 1.00 0.00 N ATOM 1765 H ARG A 111 -17.106 8.848 -7.180 1.00 0.00 H ATOM 1766 HA ARG A 111 -20.066 8.998 -6.828 1.00 0.00 H ATOM 1767 1HB ARG A 111 -17.825 7.983 -5.064 1.00 0.00 H ATOM 1768 2HB ARG A 111 -19.538 7.919 -4.650 1.00 0.00 H ATOM 1769 1HG ARG A 111 -18.603 6.742 -7.250 1.00 0.00 H ATOM 1770 2HG ARG A 111 -18.391 5.829 -5.755 1.00 0.00 H ATOM 1771 1HD ARG A 111 -20.697 5.632 -5.390 1.00 0.00 H ATOM 1772 2HD ARG A 111 -21.074 7.049 -6.392 1.00 0.00 H ATOM 1773 HE ARG A 111 -19.764 4.832 -7.816 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -21.691 7.075 -8.789 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -23.066 6.119 -9.232 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -21.954 3.280 -7.576 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -23.214 3.967 -8.546 1.00 0.00 H ATOM 1778 N ASP A 112 -18.382 10.411 -4.496 1.00 0.00 N ATOM 1779 CA ASP A 112 -18.233 11.669 -3.712 1.00 0.00 C ATOM 1780 C ASP A 112 -16.768 11.871 -3.322 1.00 0.00 C ATOM 1781 O ASP A 112 -16.461 12.370 -2.258 1.00 0.00 O ATOM 1782 CB ASP A 112 -19.097 11.466 -2.467 1.00 0.00 C ATOM 1783 CG ASP A 112 -20.548 11.827 -2.787 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -21.013 11.445 -3.848 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -21.170 12.482 -1.967 1.00 0.00 O ATOM 1786 H ASP A 112 -18.029 9.573 -4.146 1.00 0.00 H ATOM 1787 HA ASP A 112 -18.596 12.512 -4.279 1.00 0.00 H ATOM 1788 1HB ASP A 112 -19.043 10.432 -2.157 1.00 0.00 H ATOM 1789 2HB ASP A 112 -18.738 12.101 -1.671 1.00 0.00 H ATOM 1790 N GLU A 113 -15.859 11.483 -4.176 1.00 0.00 N ATOM 1791 CA GLU A 113 -14.414 11.652 -3.853 1.00 0.00 C ATOM 1792 C GLU A 113 -14.031 10.775 -2.658 1.00 0.00 C ATOM 1793 O GLU A 113 -13.644 11.266 -1.616 1.00 0.00 O ATOM 1794 CB GLU A 113 -14.257 13.130 -3.504 1.00 0.00 C ATOM 1795 CG GLU A 113 -12.849 13.596 -3.874 1.00 0.00 C ATOM 1796 CD GLU A 113 -12.584 14.967 -3.247 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -13.207 15.923 -3.680 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -11.765 15.037 -2.347 1.00 0.00 O ATOM 1799 H GLU A 113 -16.128 11.081 -5.028 1.00 0.00 H ATOM 1800 HA GLU A 113 -13.805 11.408 -4.710 1.00 0.00 H ATOM 1801 1HB GLU A 113 -14.983 13.708 -4.056 1.00 0.00 H ATOM 1802 2HB GLU A 113 -14.414 13.269 -2.445 1.00 0.00 H ATOM 1803 1HG GLU A 113 -12.125 12.883 -3.504 1.00 0.00 H ATOM 1804 2HG GLU A 113 -12.764 13.671 -4.947 1.00 0.00 H ATOM 1805 N ASN A 114 -14.135 9.482 -2.800 1.00 0.00 N ATOM 1806 CA ASN A 114 -13.776 8.577 -1.672 1.00 0.00 C ATOM 1807 C ASN A 114 -13.255 7.240 -2.211 1.00 0.00 C ATOM 1808 O ASN A 114 -13.850 6.640 -3.084 1.00 0.00 O ATOM 1809 CB ASN A 114 -15.079 8.372 -0.898 1.00 0.00 C ATOM 1810 CG ASN A 114 -14.837 7.408 0.264 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -13.979 6.551 0.190 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -15.563 7.512 1.343 1.00 0.00 N ATOM 1813 H ASN A 114 -14.448 9.107 -3.649 1.00 0.00 H ATOM 1814 HA ASN A 114 -13.039 9.040 -1.036 1.00 0.00 H ATOM 1815 1HB ASN A 114 -15.423 9.322 -0.514 1.00 0.00 H ATOM 1816 2HB ASN A 114 -15.828 7.958 -1.557 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -16.256 8.202 1.402 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -15.416 6.900 2.094 1.00 0.00 H ATOM 1819 N LEU A 115 -12.150 6.771 -1.700 1.00 0.00 N ATOM 1820 CA LEU A 115 -11.593 5.475 -2.186 1.00 0.00 C ATOM 1821 C LEU A 115 -11.648 4.424 -1.073 1.00 0.00 C ATOM 1822 O LEU A 115 -10.835 3.523 -1.017 1.00 0.00 O ATOM 1823 CB LEU A 115 -10.145 5.785 -2.560 1.00 0.00 C ATOM 1824 CG LEU A 115 -9.992 5.779 -4.083 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.058 4.341 -4.597 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -11.122 6.596 -4.713 1.00 0.00 C ATOM 1827 H LEU A 115 -11.683 7.270 -0.998 1.00 0.00 H ATOM 1828 HA LEU A 115 -12.134 5.134 -3.055 1.00 0.00 H ATOM 1829 1HB LEU A 115 -9.874 6.757 -2.175 1.00 0.00 H ATOM 1830 2HB LEU A 115 -9.495 5.036 -2.133 1.00 0.00 H ATOM 1831 HG LEU A 115 -9.039 6.213 -4.350 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -10.380 3.688 -3.799 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -9.080 4.035 -4.941 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.761 4.283 -5.415 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -11.875 5.926 -5.103 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -10.725 7.199 -5.515 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -11.563 7.237 -3.964 1.00 0.00 H ATOM 1838 N SER A 116 -12.600 4.535 -0.186 1.00 0.00 N ATOM 1839 CA SER A 116 -12.703 3.543 0.922 1.00 0.00 C ATOM 1840 C SER A 116 -14.173 3.260 1.245 1.00 0.00 C ATOM 1841 O SER A 116 -14.566 3.194 2.393 1.00 0.00 O ATOM 1842 CB SER A 116 -12.011 4.204 2.113 1.00 0.00 C ATOM 1843 OG SER A 116 -12.173 5.613 2.028 1.00 0.00 O ATOM 1844 H SER A 116 -13.245 5.268 -0.249 1.00 0.00 H ATOM 1845 HA SER A 116 -12.192 2.631 0.659 1.00 0.00 H ATOM 1846 1HB SER A 116 -12.452 3.851 3.030 1.00 0.00 H ATOM 1847 2HB SER A 116 -10.958 3.950 2.102 1.00 0.00 H ATOM 1848 HG SER A 116 -11.375 5.982 1.639 1.00 0.00 H ATOM 1849 N GLN A 117 -14.989 3.088 0.241 1.00 0.00 N ATOM 1850 CA GLN A 117 -16.430 2.805 0.493 1.00 0.00 C ATOM 1851 C GLN A 117 -16.740 1.342 0.173 1.00 0.00 C ATOM 1852 O GLN A 117 -17.881 0.926 0.163 1.00 0.00 O ATOM 1853 CB GLN A 117 -17.191 3.735 -0.452 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.999 5.186 -0.003 1.00 0.00 C ATOM 1855 CD GLN A 117 -17.394 6.132 -1.136 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -17.275 5.794 -2.297 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -17.863 7.314 -0.844 1.00 0.00 N ATOM 1858 H GLN A 117 -14.652 3.142 -0.679 1.00 0.00 H ATOM 1859 HA GLN A 117 -16.686 3.030 1.516 1.00 0.00 H ATOM 1860 1HB GLN A 117 -16.814 3.614 -1.458 1.00 0.00 H ATOM 1861 2HB GLN A 117 -18.242 3.490 -0.429 1.00 0.00 H ATOM 1862 1HG GLN A 117 -17.619 5.383 0.858 1.00 0.00 H ATOM 1863 2HG GLN A 117 -15.964 5.351 0.254 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -17.959 7.585 0.093 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -18.117 7.929 -1.559 1.00 0.00 H ATOM 1866 N TYR A 118 -15.731 0.559 -0.089 1.00 0.00 N ATOM 1867 CA TYR A 118 -15.966 -0.878 -0.408 1.00 0.00 C ATOM 1868 C TYR A 118 -14.919 -1.755 0.286 1.00 0.00 C ATOM 1869 O TYR A 118 -14.816 -2.937 0.018 1.00 0.00 O ATOM 1870 CB TYR A 118 -15.813 -0.980 -1.923 1.00 0.00 C ATOM 1871 CG TYR A 118 -16.879 -0.158 -2.603 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -16.769 1.237 -2.641 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -17.970 -0.792 -3.208 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -17.752 1.999 -3.285 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -18.954 -0.030 -3.851 1.00 0.00 C ATOM 1876 CZ TYR A 118 -18.844 1.365 -3.890 1.00 0.00 C ATOM 1877 OH TYR A 118 -19.812 2.114 -4.529 1.00 0.00 O ATOM 1878 H TYR A 118 -14.817 0.915 -0.076 1.00 0.00 H ATOM 1879 HA TYR A 118 -16.961 -1.172 -0.117 1.00 0.00 H ATOM 1880 1HB TYR A 118 -14.838 -0.614 -2.211 1.00 0.00 H ATOM 1881 2HB TYR A 118 -15.910 -2.013 -2.225 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -15.928 1.725 -2.173 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -18.056 -1.868 -3.178 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -17.667 3.075 -3.315 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -19.796 -0.519 -4.318 1.00 0.00 H ATOM 1886 HH TYR A 118 -20.143 1.601 -5.270 1.00 0.00 H ATOM 1887 N GLY A 119 -14.136 -1.191 1.164 1.00 0.00 N ATOM 1888 CA GLY A 119 -13.096 -2.005 1.854 1.00 0.00 C ATOM 1889 C GLY A 119 -12.260 -2.729 0.798 1.00 0.00 C ATOM 1890 O GLY A 119 -12.579 -3.827 0.387 1.00 0.00 O ATOM 1891 H GLY A 119 -14.226 -0.236 1.363 1.00 0.00 H ATOM 1892 1HA GLY A 119 -12.460 -1.359 2.444 1.00 0.00 H ATOM 1893 2HA GLY A 119 -13.570 -2.733 2.494 1.00 0.00 H ATOM 1894 N ILE A 120 -11.201 -2.118 0.343 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.359 -2.770 -0.700 1.00 0.00 C ATOM 1896 C ILE A 120 -8.973 -3.110 -0.151 1.00 0.00 C ATOM 1897 O ILE A 120 -7.978 -2.553 -0.571 1.00 0.00 O ATOM 1898 CB ILE A 120 -10.251 -1.732 -1.818 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.623 -1.540 -2.467 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -9.250 -2.212 -2.870 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -11.640 -0.221 -3.242 1.00 0.00 C ATOM 1902 H ILE A 120 -10.965 -1.227 0.679 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.844 -3.658 -1.072 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.914 -0.793 -1.404 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.818 -2.360 -3.144 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -12.384 -1.516 -1.702 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.313 -1.690 -2.742 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -9.641 -2.011 -3.857 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -9.088 -3.274 -2.757 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -12.614 0.237 -3.152 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -11.426 -0.411 -4.282 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -10.892 0.443 -2.836 1.00 0.00 H ATOM 1913 N VAL A 121 -8.894 -4.027 0.774 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.562 -4.404 1.327 1.00 0.00 C ATOM 1915 C VAL A 121 -6.696 -4.980 0.199 1.00 0.00 C ATOM 1916 O VAL A 121 -7.201 -5.537 -0.755 1.00 0.00 O ATOM 1917 CB VAL A 121 -7.870 -5.456 2.406 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -6.758 -6.508 2.468 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -7.979 -4.763 3.765 1.00 0.00 C ATOM 1920 H VAL A 121 -9.706 -4.473 1.094 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.083 -3.545 1.771 1.00 0.00 H ATOM 1922 HB VAL A 121 -8.807 -5.940 2.176 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -6.968 -7.206 3.264 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -5.811 -6.021 2.656 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -6.710 -7.037 1.527 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -8.045 -3.694 3.621 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -7.105 -4.991 4.358 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -8.863 -5.112 4.277 1.00 0.00 H ATOM 1929 N CYS A 122 -5.400 -4.847 0.292 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.523 -5.384 -0.790 1.00 0.00 C ATOM 1931 C CYS A 122 -3.108 -5.643 -0.263 1.00 0.00 C ATOM 1932 O CYS A 122 -2.568 -4.870 0.504 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.505 -4.281 -1.856 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.152 -4.573 -3.025 1.00 0.00 S ATOM 1935 H CYS A 122 -5.006 -4.389 1.064 1.00 0.00 H ATOM 1936 HA CYS A 122 -4.944 -6.287 -1.203 1.00 0.00 H ATOM 1937 1HB CYS A 122 -5.445 -4.282 -2.388 1.00 0.00 H ATOM 1938 2HB CYS A 122 -4.365 -3.323 -1.377 1.00 0.00 H ATOM 1939 HG CYS A 122 -2.534 -3.843 -2.951 1.00 0.00 H ATOM 1940 N LYS A 123 -2.497 -6.718 -0.686 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.111 -7.018 -0.229 1.00 0.00 C ATOM 1942 C LYS A 123 -0.119 -6.277 -1.121 1.00 0.00 C ATOM 1943 O LYS A 123 -0.371 -6.068 -2.291 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.955 -8.527 -0.410 1.00 0.00 C ATOM 1945 CG LYS A 123 -1.104 -8.877 -1.894 1.00 0.00 C ATOM 1946 CD LYS A 123 -0.403 -10.202 -2.184 1.00 0.00 C ATOM 1947 CE LYS A 123 -0.816 -11.234 -1.138 1.00 0.00 C ATOM 1948 NZ LYS A 123 -0.134 -12.492 -1.553 1.00 0.00 N ATOM 1949 H LYS A 123 -2.944 -7.323 -1.316 1.00 0.00 H ATOM 1950 HA LYS A 123 -0.978 -6.747 0.806 1.00 0.00 H ATOM 1951 1HB LYS A 123 0.021 -8.832 -0.062 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.718 -9.039 0.156 1.00 0.00 H ATOM 1953 1HG LYS A 123 -2.153 -8.962 -2.139 1.00 0.00 H ATOM 1954 2HG LYS A 123 -0.659 -8.100 -2.494 1.00 0.00 H ATOM 1955 1HD LYS A 123 -0.684 -10.551 -3.167 1.00 0.00 H ATOM 1956 2HD LYS A 123 0.667 -10.060 -2.144 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.482 -10.925 -0.157 1.00 0.00 H ATOM 1958 2HE LYS A 123 -1.886 -11.370 -1.148 1.00 0.00 H ATOM 1959 1HZ LYS A 123 -0.795 -13.084 -2.093 1.00 0.00 H ATOM 1960 2HZ LYS A 123 0.183 -13.009 -0.707 1.00 0.00 H ATOM 1961 3HZ LYS A 123 0.688 -12.263 -2.147 1.00 0.00 H ATOM 1962 N MET A 124 1.004 -5.865 -0.600 1.00 0.00 N ATOM 1963 CA MET A 124 1.973 -5.137 -1.473 1.00 0.00 C ATOM 1964 C MET A 124 3.405 -5.291 -0.959 1.00 0.00 C ATOM 1965 O MET A 124 3.685 -5.107 0.207 1.00 0.00 O ATOM 1966 CB MET A 124 1.570 -3.656 -1.427 1.00 0.00 C ATOM 1967 CG MET A 124 0.057 -3.506 -1.220 1.00 0.00 C ATOM 1968 SD MET A 124 -0.348 -1.758 -0.984 1.00 0.00 S ATOM 1969 CE MET A 124 -0.654 -1.834 0.797 1.00 0.00 C ATOM 1970 H MET A 124 1.207 -6.026 0.352 1.00 0.00 H ATOM 1971 HA MET A 124 1.902 -5.499 -2.486 1.00 0.00 H ATOM 1972 1HB MET A 124 2.092 -3.175 -0.617 1.00 0.00 H ATOM 1973 2HB MET A 124 1.848 -3.185 -2.358 1.00 0.00 H ATOM 1974 1HG MET A 124 -0.465 -3.883 -2.087 1.00 0.00 H ATOM 1975 2HG MET A 124 -0.244 -4.065 -0.347 1.00 0.00 H ATOM 1976 1HE MET A 124 -1.076 -0.896 1.130 1.00 0.00 H ATOM 1977 2HE MET A 124 0.275 -2.012 1.316 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.343 -2.640 1.009 1.00 0.00 H ATOM 1979 N ASN A 125 4.317 -5.589 -1.837 1.00 0.00 N ATOM 1980 CA ASN A 125 5.743 -5.712 -1.425 1.00 0.00 C ATOM 1981 C ASN A 125 6.445 -4.404 -1.777 1.00 0.00 C ATOM 1982 O ASN A 125 6.656 -4.092 -2.932 1.00 0.00 O ATOM 1983 CB ASN A 125 6.313 -6.868 -2.238 1.00 0.00 C ATOM 1984 CG ASN A 125 7.333 -7.630 -1.391 1.00 0.00 C ATOM 1985 OD1 ASN A 125 6.986 -8.221 -0.388 1.00 0.00 O ATOM 1986 ND2 ASN A 125 8.587 -7.640 -1.753 1.00 0.00 N ATOM 1987 H ASN A 125 4.070 -5.702 -2.777 1.00 0.00 H ATOM 1988 HA ASN A 125 5.819 -5.916 -0.368 1.00 0.00 H ATOM 1989 1HB ASN A 125 5.513 -7.533 -2.527 1.00 0.00 H ATOM 1990 2HB ASN A 125 6.799 -6.480 -3.119 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 8.867 -7.161 -2.560 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 9.248 -8.126 -1.217 1.00 0.00 H ATOM 1993 N ILE A 126 6.767 -3.620 -0.796 1.00 0.00 N ATOM 1994 CA ILE A 126 7.409 -2.307 -1.078 1.00 0.00 C ATOM 1995 C ILE A 126 8.882 -2.302 -0.661 1.00 0.00 C ATOM 1996 O ILE A 126 9.278 -2.964 0.277 1.00 0.00 O ATOM 1997 CB ILE A 126 6.600 -1.315 -0.227 1.00 0.00 C ATOM 1998 CG1 ILE A 126 5.342 -0.895 -0.992 1.00 0.00 C ATOM 1999 CG2 ILE A 126 7.436 -0.071 0.097 1.00 0.00 C ATOM 2000 CD1 ILE A 126 4.153 -0.865 -0.030 1.00 0.00 C ATOM 2001 H ILE A 126 6.558 -3.879 0.125 1.00 0.00 H ATOM 2002 HA ILE A 126 7.309 -2.061 -2.121 1.00 0.00 H ATOM 2003 HB ILE A 126 6.311 -1.796 0.696 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 5.488 0.088 -1.414 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 5.145 -1.604 -1.782 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 6.828 0.812 -0.023 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 8.281 -0.019 -0.575 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.791 -0.130 1.115 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.301 -0.424 -0.524 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.410 -0.280 0.840 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.911 -1.874 0.273 1.00 0.00 H ATOM 2012 N LYS A 127 9.687 -1.526 -1.337 1.00 0.00 N ATOM 2013 CA LYS A 127 11.126 -1.438 -0.958 1.00 0.00 C ATOM 2014 C LYS A 127 11.298 -0.215 -0.057 1.00 0.00 C ATOM 2015 O LYS A 127 10.954 0.887 -0.431 1.00 0.00 O ATOM 2016 CB LYS A 127 11.884 -1.258 -2.275 1.00 0.00 C ATOM 2017 CG LYS A 127 12.966 -2.333 -2.393 1.00 0.00 C ATOM 2018 CD LYS A 127 12.634 -3.272 -3.555 1.00 0.00 C ATOM 2019 CE LYS A 127 11.302 -3.976 -3.279 1.00 0.00 C ATOM 2020 NZ LYS A 127 10.408 -3.563 -4.398 1.00 0.00 N ATOM 2021 H LYS A 127 9.338 -0.976 -2.078 1.00 0.00 H ATOM 2022 HA LYS A 127 11.447 -2.337 -0.454 1.00 0.00 H ATOM 2023 1HB LYS A 127 11.193 -1.347 -3.102 1.00 0.00 H ATOM 2024 2HB LYS A 127 12.344 -0.282 -2.294 1.00 0.00 H ATOM 2025 1HG LYS A 127 13.921 -1.861 -2.574 1.00 0.00 H ATOM 2026 2HG LYS A 127 13.013 -2.900 -1.477 1.00 0.00 H ATOM 2027 1HD LYS A 127 12.560 -2.703 -4.469 1.00 0.00 H ATOM 2028 2HD LYS A 127 13.414 -4.011 -3.654 1.00 0.00 H ATOM 2029 1HE LYS A 127 11.439 -5.049 -3.281 1.00 0.00 H ATOM 2030 2HE LYS A 127 10.890 -3.650 -2.337 1.00 0.00 H ATOM 2031 1HZ LYS A 127 10.442 -4.279 -5.151 1.00 0.00 H ATOM 2032 2HZ LYS A 127 10.723 -2.645 -4.775 1.00 0.00 H ATOM 2033 3HZ LYS A 127 9.432 -3.478 -4.048 1.00 0.00 H ATOM 2034 N VAL A 128 11.783 -0.394 1.141 1.00 0.00 N ATOM 2035 CA VAL A 128 11.909 0.778 2.057 1.00 0.00 C ATOM 2036 C VAL A 128 13.246 1.503 1.881 1.00 0.00 C ATOM 2037 O VAL A 128 14.198 0.975 1.344 1.00 0.00 O ATOM 2038 CB VAL A 128 11.790 0.205 3.473 1.00 0.00 C ATOM 2039 CG1 VAL A 128 10.388 -0.372 3.671 1.00 0.00 C ATOM 2040 CG2 VAL A 128 12.831 -0.898 3.681 1.00 0.00 C ATOM 2041 H VAL A 128 12.027 -1.291 1.448 1.00 0.00 H ATOM 2042 HA VAL A 128 11.093 1.463 1.875 1.00 0.00 H ATOM 2043 HB VAL A 128 11.955 0.992 4.193 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 10.268 -0.681 4.700 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 10.255 -1.225 3.023 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.652 0.381 3.433 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 12.535 -1.783 3.141 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 12.904 -1.128 4.734 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 13.790 -0.558 3.320 1.00 0.00 H ATOM 2050 N LYS A 129 13.296 2.726 2.333 1.00 0.00 N ATOM 2051 CA LYS A 129 14.529 3.551 2.216 1.00 0.00 C ATOM 2052 C LYS A 129 14.320 4.832 3.038 1.00 0.00 C ATOM 2053 O LYS A 129 13.280 5.017 3.628 1.00 0.00 O ATOM 2054 CB LYS A 129 14.637 3.842 0.711 1.00 0.00 C ATOM 2055 CG LYS A 129 15.381 5.156 0.464 1.00 0.00 C ATOM 2056 CD LYS A 129 15.389 5.460 -1.035 1.00 0.00 C ATOM 2057 CE LYS A 129 14.946 6.908 -1.271 1.00 0.00 C ATOM 2058 NZ LYS A 129 16.205 7.655 -1.543 1.00 0.00 N ATOM 2059 H LYS A 129 12.501 3.116 2.749 1.00 0.00 H ATOM 2060 HA LYS A 129 15.392 3.004 2.562 1.00 0.00 H ATOM 2061 1HB LYS A 129 15.172 3.037 0.230 1.00 0.00 H ATOM 2062 2HB LYS A 129 13.645 3.911 0.291 1.00 0.00 H ATOM 2063 1HG LYS A 129 14.883 5.957 0.989 1.00 0.00 H ATOM 2064 2HG LYS A 129 16.395 5.068 0.817 1.00 0.00 H ATOM 2065 1HD LYS A 129 16.388 5.320 -1.424 1.00 0.00 H ATOM 2066 2HD LYS A 129 14.710 4.791 -1.541 1.00 0.00 H ATOM 2067 1HE LYS A 129 14.281 6.963 -2.123 1.00 0.00 H ATOM 2068 2HE LYS A 129 14.463 7.303 -0.390 1.00 0.00 H ATOM 2069 1HZ LYS A 129 16.150 8.597 -1.108 1.00 0.00 H ATOM 2070 2HZ LYS A 129 16.335 7.753 -2.570 1.00 0.00 H ATOM 2071 3HZ LYS A 129 17.012 7.137 -1.138 1.00 0.00 H ATOM 2072 N MET A 130 15.277 5.713 3.098 1.00 0.00 N ATOM 2073 CA MET A 130 15.073 6.964 3.893 1.00 0.00 C ATOM 2074 C MET A 130 14.961 8.165 2.955 1.00 0.00 C ATOM 2075 O MET A 130 15.953 8.675 2.473 1.00 0.00 O ATOM 2076 CB MET A 130 16.309 7.082 4.782 1.00 0.00 C ATOM 2077 CG MET A 130 16.038 6.379 6.114 1.00 0.00 C ATOM 2078 SD MET A 130 15.575 7.607 7.361 1.00 0.00 S ATOM 2079 CE MET A 130 13.878 7.037 7.626 1.00 0.00 C ATOM 2080 H MET A 130 16.122 5.560 2.628 1.00 0.00 H ATOM 2081 HA MET A 130 14.190 6.885 4.503 1.00 0.00 H ATOM 2082 1HB MET A 130 17.151 6.619 4.290 1.00 0.00 H ATOM 2083 2HB MET A 130 16.524 8.124 4.964 1.00 0.00 H ATOM 2084 1HG MET A 130 15.232 5.671 5.990 1.00 0.00 H ATOM 2085 2HG MET A 130 16.926 5.860 6.434 1.00 0.00 H ATOM 2086 1HE MET A 130 13.417 6.826 6.671 1.00 0.00 H ATOM 2087 2HE MET A 130 13.314 7.805 8.133 1.00 0.00 H ATOM 2088 3HE MET A 130 13.890 6.141 8.232 1.00 0.00 H ATOM 2089 N TYR A 131 13.764 8.625 2.682 1.00 0.00 N ATOM 2090 CA TYR A 131 13.633 9.788 1.765 1.00 0.00 C ATOM 2091 C TYR A 131 14.229 11.037 2.402 1.00 0.00 C ATOM 2092 O TYR A 131 13.542 11.810 3.040 1.00 0.00 O ATOM 2093 CB TYR A 131 12.134 10.002 1.496 1.00 0.00 C ATOM 2094 CG TYR A 131 11.969 10.476 0.072 1.00 0.00 C ATOM 2095 CD1 TYR A 131 10.745 10.327 -0.598 1.00 0.00 C ATOM 2096 CD2 TYR A 131 13.067 11.036 -0.599 1.00 0.00 C ATOM 2097 CE1 TYR A 131 10.634 10.726 -1.917 1.00 0.00 C ATOM 2098 CE2 TYR A 131 12.946 11.450 -1.918 1.00 0.00 C ATOM 2099 CZ TYR A 131 11.729 11.293 -2.586 1.00 0.00 C ATOM 2100 OH TYR A 131 11.607 11.688 -3.902 1.00 0.00 O ATOM 2101 H TYR A 131 12.968 8.205 3.070 1.00 0.00 H ATOM 2102 HA TYR A 131 14.140 9.572 0.838 1.00 0.00 H ATOM 2103 1HB TYR A 131 11.597 9.078 1.632 1.00 0.00 H ATOM 2104 2HB TYR A 131 11.747 10.751 2.167 1.00 0.00 H ATOM 2105 HD1 TYR A 131 9.874 9.921 -0.096 1.00 0.00 H ATOM 2106 HD2 TYR A 131 14.007 11.159 -0.084 1.00 0.00 H ATOM 2107 HE1 TYR A 131 9.689 10.607 -2.418 1.00 0.00 H ATOM 2108 HE2 TYR A 131 13.794 11.891 -2.418 1.00 0.00 H ATOM 2109 HH TYR A 131 11.775 12.633 -3.946 1.00 0.00 H ATOM 2110 N ASN A 132 15.499 11.248 2.226 1.00 0.00 N ATOM 2111 CA ASN A 132 16.130 12.456 2.814 1.00 0.00 C ATOM 2112 C ASN A 132 15.967 12.444 4.339 1.00 0.00 C ATOM 2113 O ASN A 132 16.160 13.446 5.000 1.00 0.00 O ATOM 2114 CB ASN A 132 15.368 13.625 2.185 1.00 0.00 C ATOM 2115 CG ASN A 132 16.178 14.882 2.281 1.00 0.00 C ATOM 2116 OD1 ASN A 132 17.283 14.894 2.787 1.00 0.00 O ATOM 2117 ND2 ASN A 132 15.655 15.954 1.804 1.00 0.00 N ATOM 2118 H ASN A 132 16.035 10.618 1.700 1.00 0.00 H ATOM 2119 HA ASN A 132 17.172 12.508 2.544 1.00 0.00 H ATOM 2120 1HB ASN A 132 15.175 13.429 1.142 1.00 0.00 H ATOM 2121 2HB ASN A 132 14.438 13.782 2.698 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 14.763 15.931 1.400 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 16.137 16.769 1.846 1.00 0.00 H ATOM 2124 N GLY A 133 15.625 11.314 4.907 1.00 0.00 N ATOM 2125 CA GLY A 133 15.466 11.243 6.391 1.00 0.00 C ATOM 2126 C GLY A 133 14.118 10.609 6.763 1.00 0.00 C ATOM 2127 O GLY A 133 13.883 10.270 7.905 1.00 0.00 O ATOM 2128 H GLY A 133 15.482 10.513 4.359 1.00 0.00 H ATOM 2129 1HA GLY A 133 16.267 10.650 6.807 1.00 0.00 H ATOM 2130 2HA GLY A 133 15.513 12.241 6.802 1.00 0.00 H ATOM 2131 N LYS A 134 13.224 10.464 5.821 1.00 0.00 N ATOM 2132 CA LYS A 134 11.899 9.881 6.128 1.00 0.00 C ATOM 2133 C LYS A 134 11.788 8.479 5.541 1.00 0.00 C ATOM 2134 O LYS A 134 12.597 8.072 4.744 1.00 0.00 O ATOM 2135 CB LYS A 134 10.944 10.829 5.424 1.00 0.00 C ATOM 2136 CG LYS A 134 10.757 12.120 6.234 1.00 0.00 C ATOM 2137 CD LYS A 134 11.977 12.412 7.121 1.00 0.00 C ATOM 2138 CE LYS A 134 11.675 13.605 8.027 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.376 14.756 7.394 1.00 0.00 N ATOM 2140 H LYS A 134 13.408 10.754 4.912 1.00 0.00 H ATOM 2141 HA LYS A 134 11.710 9.873 7.188 1.00 0.00 H ATOM 2142 1HB LYS A 134 11.345 11.075 4.452 1.00 0.00 H ATOM 2143 2HB LYS A 134 10.000 10.344 5.301 1.00 0.00 H ATOM 2144 1HG LYS A 134 10.625 12.940 5.547 1.00 0.00 H ATOM 2145 2HG LYS A 134 9.879 12.025 6.854 1.00 0.00 H ATOM 2146 1HD LYS A 134 12.196 11.548 7.731 1.00 0.00 H ATOM 2147 2HD LYS A 134 12.830 12.639 6.499 1.00 0.00 H ATOM 2148 1HE LYS A 134 10.610 13.784 8.068 1.00 0.00 H ATOM 2149 2HE LYS A 134 12.068 13.431 9.017 1.00 0.00 H ATOM 2150 1HZ LYS A 134 12.115 14.812 6.389 1.00 0.00 H ATOM 2151 2HZ LYS A 134 13.405 14.626 7.479 1.00 0.00 H ATOM 2152 3HZ LYS A 134 12.097 15.637 7.871 1.00 0.00 H ATOM 2153 N LEU A 135 10.793 7.737 5.922 1.00 0.00 N ATOM 2154 CA LEU A 135 10.658 6.362 5.368 1.00 0.00 C ATOM 2155 C LEU A 135 10.299 6.409 3.881 1.00 0.00 C ATOM 2156 O LEU A 135 9.165 6.630 3.519 1.00 0.00 O ATOM 2157 CB LEU A 135 9.528 5.707 6.157 1.00 0.00 C ATOM 2158 CG LEU A 135 9.220 4.342 5.543 1.00 0.00 C ATOM 2159 CD1 LEU A 135 10.507 3.517 5.463 1.00 0.00 C ATOM 2160 CD2 LEU A 135 8.199 3.608 6.414 1.00 0.00 C ATOM 2161 H LEU A 135 10.139 8.077 6.568 1.00 0.00 H ATOM 2162 HA LEU A 135 11.572 5.810 5.514 1.00 0.00 H ATOM 2163 1HB LEU A 135 9.832 5.582 7.187 1.00 0.00 H ATOM 2164 2HB LEU A 135 8.647 6.329 6.112 1.00 0.00 H ATOM 2165 HG LEU A 135 8.818 4.476 4.549 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 10.285 2.539 5.061 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 10.930 3.413 6.451 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 11.215 4.017 4.820 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 8.225 2.552 6.187 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 7.211 3.996 6.214 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 8.441 3.759 7.456 1.00 0.00 H ATOM 2172 N ASN A 136 11.255 6.173 3.026 1.00 0.00 N ATOM 2173 CA ASN A 136 10.978 6.163 1.560 1.00 0.00 C ATOM 2174 C ASN A 136 10.567 4.746 1.161 1.00 0.00 C ATOM 2175 O ASN A 136 11.272 3.796 1.429 1.00 0.00 O ATOM 2176 CB ASN A 136 12.305 6.541 0.905 1.00 0.00 C ATOM 2177 CG ASN A 136 12.255 6.218 -0.589 1.00 0.00 C ATOM 2178 OD1 ASN A 136 12.264 5.066 -0.975 1.00 0.00 O ATOM 2179 ND2 ASN A 136 12.202 7.195 -1.453 1.00 0.00 N ATOM 2180 H ASN A 136 12.158 5.977 3.349 1.00 0.00 H ATOM 2181 HA ASN A 136 10.211 6.878 1.306 1.00 0.00 H ATOM 2182 1HB ASN A 136 12.489 7.595 1.041 1.00 0.00 H ATOM 2183 2HB ASN A 136 13.099 5.975 1.364 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 12.192 8.124 -1.143 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 12.170 6.998 -2.413 1.00 0.00 H ATOM 2186 N ALA A 137 9.433 4.578 0.548 1.00 0.00 N ATOM 2187 CA ALA A 137 9.012 3.202 0.182 1.00 0.00 C ATOM 2188 C ALA A 137 8.380 3.160 -1.206 1.00 0.00 C ATOM 2189 O ALA A 137 7.575 3.994 -1.567 1.00 0.00 O ATOM 2190 CB ALA A 137 7.986 2.814 1.245 1.00 0.00 C ATOM 2191 H ALA A 137 8.862 5.343 0.341 1.00 0.00 H ATOM 2192 HA ALA A 137 9.853 2.530 0.230 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.998 2.814 0.808 1.00 0.00 H ATOM 2194 2HB ALA A 137 8.022 3.525 2.057 1.00 0.00 H ATOM 2195 3HB ALA A 137 8.214 1.827 1.621 1.00 0.00 H ATOM 2196 N ILE A 138 8.716 2.164 -1.969 1.00 0.00 N ATOM 2197 CA ILE A 138 8.113 2.024 -3.328 1.00 0.00 C ATOM 2198 C ILE A 138 7.271 0.747 -3.355 1.00 0.00 C ATOM 2199 O ILE A 138 7.304 -0.032 -2.432 1.00 0.00 O ATOM 2200 CB ILE A 138 9.285 1.923 -4.307 1.00 0.00 C ATOM 2201 CG1 ILE A 138 10.423 1.123 -3.676 1.00 0.00 C ATOM 2202 CG2 ILE A 138 9.785 3.328 -4.667 1.00 0.00 C ATOM 2203 CD1 ILE A 138 11.524 0.902 -4.714 1.00 0.00 C ATOM 2204 H ILE A 138 9.350 1.488 -1.637 1.00 0.00 H ATOM 2205 HA ILE A 138 7.504 2.883 -3.560 1.00 0.00 H ATOM 2206 HB ILE A 138 8.953 1.418 -5.200 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.821 1.667 -2.833 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 10.043 0.169 -3.348 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 10.265 3.305 -5.636 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 10.495 3.661 -3.924 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 8.951 4.015 -4.697 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 12.309 0.298 -4.283 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 11.927 1.856 -5.017 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 11.110 0.396 -5.574 1.00 0.00 H ATOM 2215 N VAL A 139 6.513 0.518 -4.387 1.00 0.00 N ATOM 2216 CA VAL A 139 5.681 -0.722 -4.414 1.00 0.00 C ATOM 2217 C VAL A 139 6.048 -1.603 -5.612 1.00 0.00 C ATOM 2218 O VAL A 139 6.212 -1.132 -6.720 1.00 0.00 O ATOM 2219 CB VAL A 139 4.235 -0.236 -4.528 1.00 0.00 C ATOM 2220 CG1 VAL A 139 3.300 -1.443 -4.636 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.868 0.580 -3.286 1.00 0.00 C ATOM 2222 H VAL A 139 6.486 1.152 -5.130 1.00 0.00 H ATOM 2223 HA VAL A 139 5.807 -1.273 -3.497 1.00 0.00 H ATOM 2224 HB VAL A 139 4.130 0.379 -5.409 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 3.203 -1.734 -5.672 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 2.328 -1.181 -4.244 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 3.707 -2.266 -4.068 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 3.027 1.220 -3.512 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 4.711 1.184 -2.989 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 3.603 -0.090 -2.481 1.00 0.00 H ATOM 2231 N ARG A 140 6.170 -2.884 -5.389 1.00 0.00 N ATOM 2232 CA ARG A 140 6.517 -3.816 -6.499 1.00 0.00 C ATOM 2233 C ARG A 140 5.318 -4.717 -6.805 1.00 0.00 C ATOM 2234 O ARG A 140 5.119 -5.153 -7.923 1.00 0.00 O ATOM 2235 CB ARG A 140 7.691 -4.641 -5.966 1.00 0.00 C ATOM 2236 CG ARG A 140 8.061 -5.726 -6.979 1.00 0.00 C ATOM 2237 CD ARG A 140 9.196 -5.223 -7.874 1.00 0.00 C ATOM 2238 NE ARG A 140 8.645 -5.278 -9.258 1.00 0.00 N ATOM 2239 CZ ARG A 140 8.953 -6.274 -10.045 1.00 0.00 C ATOM 2240 NH1 ARG A 140 10.205 -6.529 -10.316 1.00 0.00 N ATOM 2241 NH2 ARG A 140 8.009 -7.016 -10.560 1.00 0.00 N ATOM 2242 H ARG A 140 6.025 -3.236 -4.486 1.00 0.00 H ATOM 2243 HA ARG A 140 6.816 -3.266 -7.378 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.541 -3.994 -5.806 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.410 -5.104 -5.031 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.382 -6.615 -6.452 1.00 0.00 H ATOM 2247 2HG ARG A 140 7.200 -5.961 -7.588 1.00 0.00 H ATOM 2248 1HD ARG A 140 9.457 -4.208 -7.612 1.00 0.00 H ATOM 2249 2HD ARG A 140 10.056 -5.869 -7.793 1.00 0.00 H ATOM 2250 HE ARG A 140 8.054 -4.565 -9.577 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.927 -5.962 -9.920 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 10.442 -7.289 -10.921 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 7.050 -6.822 -10.351 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 8.245 -7.777 -11.165 1.00 0.00 H ATOM 2255 N GLU A 141 4.514 -4.992 -5.815 1.00 0.00 N ATOM 2256 CA GLU A 141 3.318 -5.856 -6.031 1.00 0.00 C ATOM 2257 C GLU A 141 2.061 -5.137 -5.535 1.00 0.00 C ATOM 2258 O GLU A 141 2.138 -4.093 -4.917 1.00 0.00 O ATOM 2259 CB GLU A 141 3.579 -7.114 -5.200 1.00 0.00 C ATOM 2260 CG GLU A 141 4.528 -8.040 -5.959 1.00 0.00 C ATOM 2261 CD GLU A 141 4.021 -9.481 -5.863 1.00 0.00 C ATOM 2262 OE1 GLU A 141 4.843 -10.367 -5.698 1.00 0.00 O ATOM 2263 OE2 GLU A 141 2.820 -9.672 -5.954 1.00 0.00 O ATOM 2264 H GLU A 141 4.694 -4.624 -4.923 1.00 0.00 H ATOM 2265 HA GLU A 141 3.221 -6.115 -7.074 1.00 0.00 H ATOM 2266 1HB GLU A 141 4.025 -6.837 -4.256 1.00 0.00 H ATOM 2267 2HB GLU A 141 2.645 -7.627 -5.020 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.570 -7.739 -6.996 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.514 -7.977 -5.525 1.00 0.00 H ATOM 2270 N CYS A 142 0.907 -5.685 -5.795 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.349 -5.027 -5.331 1.00 0.00 C ATOM 2272 C CYS A 142 -1.570 -5.810 -5.816 1.00 0.00 C ATOM 2273 O CYS A 142 -2.044 -5.620 -6.918 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.327 -3.628 -5.950 1.00 0.00 C ATOM 2275 SG CYS A 142 0.117 -3.743 -7.701 1.00 0.00 S ATOM 2276 H CYS A 142 0.864 -6.528 -6.292 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.356 -4.950 -4.254 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.305 -3.179 -5.857 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.398 -3.017 -5.434 1.00 0.00 H ATOM 2280 HG CYS A 142 0.941 -3.269 -7.830 1.00 0.00 H ATOM 2281 N GLU A 143 -2.083 -6.686 -4.999 1.00 0.00 N ATOM 2282 CA GLU A 143 -3.272 -7.478 -5.405 1.00 0.00 C ATOM 2283 C GLU A 143 -4.455 -7.120 -4.496 1.00 0.00 C ATOM 2284 O GLU A 143 -4.308 -7.036 -3.293 1.00 0.00 O ATOM 2285 CB GLU A 143 -2.824 -8.941 -5.236 1.00 0.00 C ATOM 2286 CG GLU A 143 -3.847 -9.737 -4.421 1.00 0.00 C ATOM 2287 CD GLU A 143 -3.623 -11.234 -4.633 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -4.243 -11.784 -5.529 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -2.836 -11.806 -3.898 1.00 0.00 O ATOM 2290 H GLU A 143 -1.687 -6.823 -4.113 1.00 0.00 H ATOM 2291 HA GLU A 143 -3.517 -7.283 -6.439 1.00 0.00 H ATOM 2292 1HB GLU A 143 -2.715 -9.395 -6.210 1.00 0.00 H ATOM 2293 2HB GLU A 143 -1.872 -8.962 -4.727 1.00 0.00 H ATOM 2294 1HG GLU A 143 -3.729 -9.497 -3.374 1.00 0.00 H ATOM 2295 2HG GLU A 143 -4.844 -9.474 -4.740 1.00 0.00 H ATOM 2296 N PRO A 144 -5.588 -6.918 -5.105 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.806 -6.559 -4.342 1.00 0.00 C ATOM 2298 C PRO A 144 -7.296 -7.738 -3.504 1.00 0.00 C ATOM 2299 O PRO A 144 -7.343 -8.864 -3.955 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.815 -6.195 -5.423 1.00 0.00 C ATOM 2301 CG PRO A 144 -7.345 -6.914 -6.648 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.844 -7.009 -6.547 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.618 -5.703 -3.714 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.803 -6.533 -5.139 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.813 -5.133 -5.590 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.781 -7.903 -6.686 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.615 -6.354 -7.530 1.00 0.00 H ATOM 2308 1HD PRO A 144 -5.497 -7.955 -6.939 1.00 0.00 H ATOM 2309 2HD PRO A 144 -5.375 -6.186 -7.061 1.00 0.00 H ATOM 2310 N VAL A 145 -7.664 -7.471 -2.284 1.00 0.00 N ATOM 2311 CA VAL A 145 -8.162 -8.554 -1.388 1.00 0.00 C ATOM 2312 C VAL A 145 -9.290 -8.010 -0.506 1.00 0.00 C ATOM 2313 O VAL A 145 -9.063 -7.627 0.625 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.955 -8.954 -0.533 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -7.429 -9.718 0.707 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -6.021 -9.850 -1.354 1.00 0.00 C ATOM 2317 H VAL A 145 -7.618 -6.548 -1.957 1.00 0.00 H ATOM 2318 HA VAL A 145 -8.505 -9.397 -1.966 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.423 -8.065 -0.225 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -6.707 -10.482 0.958 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -8.384 -10.177 0.504 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -7.528 -9.032 1.535 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -6.167 -9.653 -2.406 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -6.243 -10.886 -1.148 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -4.995 -9.641 -1.088 1.00 0.00 H ATOM 2326 N PRO A 146 -10.472 -7.986 -1.060 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.652 -7.472 -0.318 1.00 0.00 C ATOM 2328 C PRO A 146 -12.053 -8.441 0.796 1.00 0.00 C ATOM 2329 O PRO A 146 -12.125 -8.075 1.953 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.739 -7.392 -1.388 1.00 0.00 C ATOM 2331 CG PRO A 146 -12.328 -8.384 -2.430 1.00 0.00 C ATOM 2332 CD PRO A 146 -10.822 -8.433 -2.413 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.453 -6.491 0.081 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.699 -7.660 -0.967 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.777 -6.402 -1.814 1.00 0.00 H ATOM 2336 1HG PRO A 146 -12.736 -9.358 -2.193 1.00 0.00 H ATOM 2337 2HG PRO A 146 -12.671 -8.064 -3.402 1.00 0.00 H ATOM 2338 1HD PRO A 146 -10.474 -9.442 -2.587 1.00 0.00 H ATOM 2339 2HD PRO A 146 -10.412 -7.756 -3.146 1.00 0.00 H ATOM 2340 N HIS A 147 -12.319 -9.672 0.458 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.721 -10.657 1.502 1.00 0.00 C ATOM 2342 C HIS A 147 -12.902 -12.046 0.885 1.00 0.00 C ATOM 2343 O HIS A 147 -12.854 -12.215 -0.318 1.00 0.00 O ATOM 2344 CB HIS A 147 -14.053 -10.137 2.044 1.00 0.00 C ATOM 2345 CG HIS A 147 -13.894 -9.766 3.493 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -14.143 -8.485 3.961 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.509 -10.496 4.589 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -13.906 -8.483 5.286 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -13.517 -9.685 5.720 1.00 0.00 N ATOM 2350 H HIS A 147 -12.258 -9.949 -0.479 1.00 0.00 H ATOM 2351 HA HIS A 147 -11.988 -10.687 2.294 1.00 0.00 H ATOM 2352 1HB HIS A 147 -14.357 -9.268 1.479 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.802 -10.908 1.950 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -14.441 -7.719 3.425 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -13.242 -11.543 4.575 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -14.012 -7.616 5.920 1.00 0.00 H ATOM 2357 N SER A 148 -13.112 -13.043 1.701 1.00 0.00 N ATOM 2358 CA SER A 148 -13.301 -14.422 1.169 1.00 0.00 C ATOM 2359 C SER A 148 -12.013 -14.918 0.503 1.00 0.00 C ATOM 2360 O SER A 148 -11.361 -15.821 0.988 1.00 0.00 O ATOM 2361 CB SER A 148 -14.424 -14.299 0.143 1.00 0.00 C ATOM 2362 OG SER A 148 -15.384 -15.320 0.376 1.00 0.00 O ATOM 2363 H SER A 148 -13.149 -12.883 2.668 1.00 0.00 H ATOM 2364 HA SER A 148 -13.597 -15.094 1.959 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.898 -13.336 0.241 1.00 0.00 H ATOM 2366 2HB SER A 148 -14.012 -14.396 -0.853 1.00 0.00 H ATOM 2367 HG SER A 148 -16.080 -14.954 0.927 1.00 0.00 H ATOM 2368 N GLN A 149 -11.643 -14.335 -0.603 1.00 0.00 N ATOM 2369 CA GLN A 149 -10.397 -14.778 -1.295 1.00 0.00 C ATOM 2370 C GLN A 149 -9.208 -14.711 -0.329 1.00 0.00 C ATOM 2371 O GLN A 149 -8.205 -15.369 -0.517 1.00 0.00 O ATOM 2372 CB GLN A 149 -10.208 -13.789 -2.448 1.00 0.00 C ATOM 2373 CG GLN A 149 -11.524 -13.637 -3.215 1.00 0.00 C ATOM 2374 CD GLN A 149 -11.255 -13.732 -4.719 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -11.308 -14.804 -5.290 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -10.968 -12.649 -5.390 1.00 0.00 N ATOM 2377 H GLN A 149 -12.181 -13.607 -0.979 1.00 0.00 H ATOM 2378 HA GLN A 149 -10.515 -15.778 -1.682 1.00 0.00 H ATOM 2379 1HB GLN A 149 -9.909 -12.828 -2.053 1.00 0.00 H ATOM 2380 2HB GLN A 149 -9.444 -14.156 -3.117 1.00 0.00 H ATOM 2381 1HG GLN A 149 -12.205 -14.421 -2.920 1.00 0.00 H ATOM 2382 2HG GLN A 149 -11.963 -12.676 -2.991 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -10.926 -11.784 -4.931 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -10.797 -12.701 -6.353 1.00 0.00 H ATOM 2385 N ILE A 150 -9.316 -13.916 0.700 1.00 0.00 N ATOM 2386 CA ILE A 150 -8.201 -13.791 1.680 1.00 0.00 C ATOM 2387 C ILE A 150 -7.556 -15.149 1.957 1.00 0.00 C ATOM 2388 O ILE A 150 -6.403 -15.375 1.649 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.813 -13.241 2.979 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -10.337 -13.446 3.033 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -8.498 -11.756 3.095 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -10.818 -13.321 4.481 1.00 0.00 C ATOM 2393 H ILE A 150 -10.126 -13.393 0.826 1.00 0.00 H ATOM 2394 HA ILE A 150 -7.459 -13.101 1.311 1.00 0.00 H ATOM 2395 HB ILE A 150 -8.365 -13.756 3.802 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -10.823 -12.696 2.427 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -10.581 -14.429 2.659 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -8.050 -11.560 4.057 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -9.409 -11.185 2.996 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -7.809 -11.475 2.313 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -11.819 -13.717 4.563 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -10.818 -12.281 4.773 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -10.157 -13.877 5.131 1.00 0.00 H ATOM 2404 N SER A 151 -8.287 -16.049 2.555 1.00 0.00 N ATOM 2405 CA SER A 151 -7.708 -17.386 2.875 1.00 0.00 C ATOM 2406 C SER A 151 -7.308 -18.137 1.599 1.00 0.00 C ATOM 2407 O SER A 151 -6.705 -19.190 1.657 1.00 0.00 O ATOM 2408 CB SER A 151 -8.814 -18.136 3.614 1.00 0.00 C ATOM 2409 OG SER A 151 -8.621 -19.536 3.456 1.00 0.00 O ATOM 2410 H SER A 151 -9.210 -15.840 2.809 1.00 0.00 H ATOM 2411 HA SER A 151 -6.852 -17.267 3.520 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.778 -17.890 4.663 1.00 0.00 H ATOM 2413 2HB SER A 151 -9.776 -17.845 3.212 1.00 0.00 H ATOM 2414 HG SER A 151 -8.317 -19.891 4.294 1.00 0.00 H ATOM 2415 N SER A 152 -7.621 -17.608 0.449 1.00 0.00 N ATOM 2416 CA SER A 152 -7.237 -18.298 -0.813 1.00 0.00 C ATOM 2417 C SER A 152 -6.133 -17.503 -1.508 1.00 0.00 C ATOM 2418 O SER A 152 -5.599 -17.904 -2.523 1.00 0.00 O ATOM 2419 CB SER A 152 -8.504 -18.310 -1.662 1.00 0.00 C ATOM 2420 OG SER A 152 -8.676 -19.603 -2.228 1.00 0.00 O ATOM 2421 H SER A 152 -8.097 -16.752 0.411 1.00 0.00 H ATOM 2422 HA SER A 152 -6.912 -19.307 -0.612 1.00 0.00 H ATOM 2423 1HB SER A 152 -9.354 -18.077 -1.044 1.00 0.00 H ATOM 2424 2HB SER A 152 -8.417 -17.570 -2.446 1.00 0.00 H ATOM 2425 HG SER A 152 -9.496 -19.969 -1.890 1.00 0.00 H ATOM 2426 N ILE A 153 -5.797 -16.370 -0.959 1.00 0.00 N ATOM 2427 CA ILE A 153 -4.738 -15.518 -1.559 1.00 0.00 C ATOM 2428 C ILE A 153 -3.615 -15.310 -0.546 1.00 0.00 C ATOM 2429 O ILE A 153 -2.448 -15.277 -0.886 1.00 0.00 O ATOM 2430 CB ILE A 153 -5.446 -14.201 -1.842 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -6.560 -14.443 -2.857 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -4.449 -13.184 -2.396 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -7.212 -13.111 -3.230 1.00 0.00 C ATOM 2434 H ILE A 153 -6.251 -16.071 -0.144 1.00 0.00 H ATOM 2435 HA ILE A 153 -4.363 -15.950 -2.473 1.00 0.00 H ATOM 2436 HB ILE A 153 -5.877 -13.828 -0.921 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -6.148 -14.907 -3.740 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -7.301 -15.095 -2.419 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -3.463 -13.401 -2.009 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -4.744 -12.190 -2.096 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -4.433 -13.245 -3.475 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -7.802 -12.754 -2.398 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -7.850 -13.251 -4.090 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -6.445 -12.389 -3.464 1.00 0.00 H ATOM 2445 N ALA A 154 -3.966 -15.171 0.700 1.00 0.00 N ATOM 2446 CA ALA A 154 -2.931 -14.963 1.752 1.00 0.00 C ATOM 2447 C ALA A 154 -2.600 -16.291 2.438 1.00 0.00 C ATOM 2448 O ALA A 154 -3.120 -17.330 2.084 1.00 0.00 O ATOM 2449 CB ALA A 154 -3.568 -13.990 2.745 1.00 0.00 C ATOM 2450 H ALA A 154 -4.919 -15.201 0.943 1.00 0.00 H ATOM 2451 HA ALA A 154 -2.043 -14.525 1.326 1.00 0.00 H ATOM 2452 1HB ALA A 154 -4.610 -14.241 2.877 1.00 0.00 H ATOM 2453 2HB ALA A 154 -3.484 -12.982 2.366 1.00 0.00 H ATOM 2454 3HB ALA A 154 -3.058 -14.061 3.695 1.00 0.00 H ATOM 2455 N SER A 155 -1.739 -16.266 3.418 1.00 0.00 N ATOM 2456 CA SER A 155 -1.378 -17.530 4.122 1.00 0.00 C ATOM 2457 C SER A 155 -2.265 -17.714 5.357 1.00 0.00 C ATOM 2458 O SER A 155 -3.131 -16.905 5.625 1.00 0.00 O ATOM 2459 CB SER A 155 0.082 -17.348 4.532 1.00 0.00 C ATOM 2460 OG SER A 155 0.841 -18.456 4.066 1.00 0.00 O ATOM 2461 H SER A 155 -1.330 -15.418 3.690 1.00 0.00 H ATOM 2462 HA SER A 155 -1.473 -18.372 3.457 1.00 0.00 H ATOM 2463 1HB SER A 155 0.470 -16.444 4.095 1.00 0.00 H ATOM 2464 2HB SER A 155 0.147 -17.281 5.609 1.00 0.00 H ATOM 2465 HG SER A 155 1.686 -18.126 3.751 1.00 0.00 H ATOM 2466 N PRO A 156 -2.018 -18.780 6.068 1.00 0.00 N ATOM 2467 CA PRO A 156 -2.806 -19.082 7.287 1.00 0.00 C ATOM 2468 C PRO A 156 -2.383 -18.159 8.435 1.00 0.00 C ATOM 2469 O PRO A 156 -3.179 -17.797 9.279 1.00 0.00 O ATOM 2470 CB PRO A 156 -2.445 -20.532 7.595 1.00 0.00 C ATOM 2471 CG PRO A 156 -1.099 -20.740 6.976 1.00 0.00 C ATOM 2472 CD PRO A 156 -0.993 -19.796 5.805 1.00 0.00 C ATOM 2473 HA PRO A 156 -3.863 -18.994 7.093 1.00 0.00 H ATOM 2474 1HB PRO A 156 -2.400 -20.687 8.664 1.00 0.00 H ATOM 2475 2HB PRO A 156 -3.163 -21.200 7.147 1.00 0.00 H ATOM 2476 1HG PRO A 156 -0.326 -20.521 7.700 1.00 0.00 H ATOM 2477 2HG PRO A 156 -1.006 -21.758 6.631 1.00 0.00 H ATOM 2478 1HD PRO A 156 -0.009 -19.346 5.772 1.00 0.00 H ATOM 2479 2HD PRO A 156 -1.207 -20.311 4.881 1.00 0.00 H ATOM 2480 N SER A 157 -1.138 -17.772 8.468 1.00 0.00 N ATOM 2481 CA SER A 157 -0.665 -16.870 9.559 1.00 0.00 C ATOM 2482 C SER A 157 -0.995 -15.416 9.213 1.00 0.00 C ATOM 2483 O SER A 157 -1.246 -14.602 10.078 1.00 0.00 O ATOM 2484 CB SER A 157 0.849 -17.080 9.615 1.00 0.00 C ATOM 2485 OG SER A 157 1.168 -17.887 10.742 1.00 0.00 O ATOM 2486 H SER A 157 -0.513 -18.072 7.775 1.00 0.00 H ATOM 2487 HA SER A 157 -1.113 -17.147 10.499 1.00 0.00 H ATOM 2488 1HB SER A 157 1.179 -17.577 8.719 1.00 0.00 H ATOM 2489 2HB SER A 157 1.342 -16.120 9.695 1.00 0.00 H ATOM 2490 HG SER A 157 1.952 -17.520 11.155 1.00 0.00 H ATOM 2491 N GLN A 158 -1.002 -15.090 7.951 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.320 -13.693 7.538 1.00 0.00 C ATOM 2493 C GLN A 158 -2.834 -13.468 7.577 1.00 0.00 C ATOM 2494 O GLN A 158 -3.304 -12.352 7.685 1.00 0.00 O ATOM 2495 CB GLN A 158 -0.797 -13.579 6.106 1.00 0.00 C ATOM 2496 CG GLN A 158 0.307 -12.523 6.045 1.00 0.00 C ATOM 2497 CD GLN A 158 1.202 -12.795 4.834 1.00 0.00 C ATOM 2498 OE1 GLN A 158 0.821 -13.514 3.931 1.00 0.00 O ATOM 2499 NE2 GLN A 158 2.386 -12.249 4.777 1.00 0.00 N ATOM 2500 H GLN A 158 -0.799 -15.764 7.270 1.00 0.00 H ATOM 2501 HA GLN A 158 -0.812 -12.984 8.175 1.00 0.00 H ATOM 2502 1HB GLN A 158 -0.401 -14.533 5.790 1.00 0.00 H ATOM 2503 2HB GLN A 158 -1.604 -13.290 5.451 1.00 0.00 H ATOM 2504 1HG GLN A 158 -0.138 -11.543 5.952 1.00 0.00 H ATOM 2505 2HG GLN A 158 0.899 -12.566 6.946 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 2.694 -11.670 5.504 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 2.968 -12.420 4.007 1.00 0.00 H ATOM 2508 N CYS A 159 -3.600 -14.522 7.482 1.00 0.00 N ATOM 2509 CA CYS A 159 -5.084 -14.376 7.503 1.00 0.00 C ATOM 2510 C CYS A 159 -5.564 -13.912 8.881 1.00 0.00 C ATOM 2511 O CYS A 159 -6.283 -12.940 9.000 1.00 0.00 O ATOM 2512 CB CYS A 159 -5.624 -15.771 7.189 1.00 0.00 C ATOM 2513 SG CYS A 159 -6.215 -15.814 5.480 1.00 0.00 S ATOM 2514 H CYS A 159 -3.197 -15.410 7.390 1.00 0.00 H ATOM 2515 HA CYS A 159 -5.404 -13.681 6.743 1.00 0.00 H ATOM 2516 1HB CYS A 159 -4.835 -16.499 7.316 1.00 0.00 H ATOM 2517 2HB CYS A 159 -6.439 -16.001 7.857 1.00 0.00 H ATOM 2518 HG CYS A 159 -5.803 -15.087 5.005 1.00 0.00 H ATOM 2519 N GLU A 160 -5.177 -14.594 9.925 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.624 -14.173 11.283 1.00 0.00 C ATOM 2521 C GLU A 160 -5.351 -12.676 11.469 1.00 0.00 C ATOM 2522 O GLU A 160 -6.172 -11.942 11.981 1.00 0.00 O ATOM 2523 CB GLU A 160 -4.809 -15.038 12.261 1.00 0.00 C ATOM 2524 CG GLU A 160 -3.571 -14.284 12.760 1.00 0.00 C ATOM 2525 CD GLU A 160 -2.786 -15.177 13.724 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -3.408 -15.765 14.593 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -1.578 -15.259 13.575 1.00 0.00 O ATOM 2528 H GLU A 160 -4.598 -15.378 9.817 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.679 -14.373 11.405 1.00 0.00 H ATOM 2530 1HB GLU A 160 -5.428 -15.301 13.105 1.00 0.00 H ATOM 2531 2HB GLU A 160 -4.494 -15.939 11.757 1.00 0.00 H ATOM 2532 1HG GLU A 160 -2.945 -14.023 11.919 1.00 0.00 H ATOM 2533 2HG GLU A 160 -3.880 -13.386 13.274 1.00 0.00 H ATOM 2534 N HIS A 161 -4.205 -12.219 11.043 1.00 0.00 N ATOM 2535 CA HIS A 161 -3.888 -10.768 11.182 1.00 0.00 C ATOM 2536 C HIS A 161 -4.862 -9.942 10.338 1.00 0.00 C ATOM 2537 O HIS A 161 -5.437 -8.978 10.802 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.460 -10.616 10.660 1.00 0.00 C ATOM 2539 CG HIS A 161 -1.681 -9.740 11.601 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -1.853 -9.797 12.974 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -0.728 -8.778 11.381 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -1.023 -8.892 13.524 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -0.314 -8.244 12.597 1.00 0.00 N ATOM 2544 H HIS A 161 -3.560 -12.827 10.624 1.00 0.00 H ATOM 2545 HA HIS A 161 -3.936 -10.469 12.217 1.00 0.00 H ATOM 2546 1HB HIS A 161 -1.991 -11.587 10.599 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.482 -10.163 9.680 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -2.468 -10.387 13.458 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -0.357 -8.479 10.412 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -0.942 -8.712 14.586 1.00 0.00 H ATOM 2551 N LEU A 162 -5.061 -10.323 9.102 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.010 -9.569 8.234 1.00 0.00 C ATOM 2553 C LEU A 162 -7.424 -9.682 8.810 1.00 0.00 C ATOM 2554 O LEU A 162 -8.153 -8.714 8.893 1.00 0.00 O ATOM 2555 CB LEU A 162 -5.923 -10.250 6.863 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.616 -9.205 5.787 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -5.105 -9.905 4.526 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.890 -8.425 5.453 1.00 0.00 C ATOM 2559 H LEU A 162 -4.593 -11.109 8.751 1.00 0.00 H ATOM 2560 HA LEU A 162 -5.713 -8.534 8.154 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.137 -10.990 6.880 1.00 0.00 H ATOM 2562 2HB LEU A 162 -6.864 -10.728 6.638 1.00 0.00 H ATOM 2563 HG LEU A 162 -4.861 -8.524 6.152 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -4.872 -9.168 3.774 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -5.865 -10.574 4.151 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -4.215 -10.469 4.764 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -6.633 -7.409 5.193 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -7.548 -8.422 6.308 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -7.389 -8.893 4.618 1.00 0.00 H ATOM 2570 N ARG A 163 -7.808 -10.861 9.218 1.00 0.00 N ATOM 2571 CA ARG A 163 -9.166 -11.050 9.804 1.00 0.00 C ATOM 2572 C ARG A 163 -9.329 -10.164 11.044 1.00 0.00 C ATOM 2573 O ARG A 163 -10.365 -9.567 11.266 1.00 0.00 O ATOM 2574 CB ARG A 163 -9.217 -12.528 10.198 1.00 0.00 C ATOM 2575 CG ARG A 163 -9.303 -13.397 8.941 1.00 0.00 C ATOM 2576 CD ARG A 163 -10.636 -13.145 8.231 1.00 0.00 C ATOM 2577 NE ARG A 163 -11.670 -13.280 9.295 1.00 0.00 N ATOM 2578 CZ ARG A 163 -12.853 -12.757 9.125 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -13.623 -13.184 8.161 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -13.270 -11.809 9.920 1.00 0.00 N ATOM 2581 H ARG A 163 -7.197 -11.625 9.148 1.00 0.00 H ATOM 2582 HA ARG A 163 -9.931 -10.833 9.076 1.00 0.00 H ATOM 2583 1HB ARG A 163 -8.323 -12.782 10.749 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.081 -12.707 10.817 1.00 0.00 H ATOM 2585 1HG ARG A 163 -8.487 -13.149 8.276 1.00 0.00 H ATOM 2586 2HG ARG A 163 -9.236 -14.438 9.219 1.00 0.00 H ATOM 2587 1HD ARG A 163 -10.653 -12.150 7.808 1.00 0.00 H ATOM 2588 2HD ARG A 163 -10.798 -13.886 7.463 1.00 0.00 H ATOM 2589 HE ARG A 163 -11.462 -13.762 10.122 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -13.305 -13.911 7.553 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -14.529 -12.782 8.030 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -12.684 -11.483 10.661 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -14.177 -11.409 9.788 1.00 0.00 H ATOM 2594 N LEU A 164 -8.310 -10.079 11.852 1.00 0.00 N ATOM 2595 CA LEU A 164 -8.381 -9.245 13.075 1.00 0.00 C ATOM 2596 C LEU A 164 -8.523 -7.764 12.713 1.00 0.00 C ATOM 2597 O LEU A 164 -9.110 -6.991 13.444 1.00 0.00 O ATOM 2598 CB LEU A 164 -7.043 -9.506 13.759 1.00 0.00 C ATOM 2599 CG LEU A 164 -7.197 -10.641 14.768 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -5.819 -11.058 15.282 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -8.055 -10.165 15.937 1.00 0.00 C ATOM 2602 H LEU A 164 -7.487 -10.568 11.658 1.00 0.00 H ATOM 2603 HA LEU A 164 -9.190 -9.566 13.711 1.00 0.00 H ATOM 2604 1HB LEU A 164 -6.310 -9.784 13.015 1.00 0.00 H ATOM 2605 2HB LEU A 164 -6.721 -8.616 14.264 1.00 0.00 H ATOM 2606 HG LEU A 164 -7.674 -11.487 14.290 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -5.935 -11.744 16.107 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -5.279 -10.183 15.613 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -5.271 -11.540 14.486 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -8.894 -10.832 16.062 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -8.415 -9.168 15.731 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -7.461 -10.155 16.837 1.00 0.00 H ATOM 2613 N PHE A 165 -7.994 -7.361 11.589 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.103 -5.933 11.189 1.00 0.00 C ATOM 2615 C PHE A 165 -9.571 -5.579 10.924 1.00 0.00 C ATOM 2616 O PHE A 165 -10.067 -4.567 11.377 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.260 -5.821 9.914 1.00 0.00 C ATOM 2618 CG PHE A 165 -7.724 -4.648 9.087 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -8.691 -4.840 8.098 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -7.194 -3.373 9.313 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -9.131 -3.755 7.328 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -7.633 -2.286 8.545 1.00 0.00 C ATOM 2623 CZ PHE A 165 -8.601 -2.478 7.551 1.00 0.00 C ATOM 2624 H PHE A 165 -7.528 -7.996 11.007 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.695 -5.295 11.958 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.224 -5.683 10.181 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.364 -6.729 9.337 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -9.097 -5.827 7.928 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -6.447 -3.227 10.080 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -9.877 -3.903 6.562 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -7.224 -1.301 8.718 1.00 0.00 H ATOM 2632 HZ PHE A 165 -8.940 -1.641 6.959 1.00 0.00 H ATOM 2633 N TYR A 166 -10.269 -6.408 10.197 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.702 -6.118 9.911 1.00 0.00 C ATOM 2635 C TYR A 166 -12.467 -5.937 11.223 1.00 0.00 C ATOM 2636 O TYR A 166 -13.276 -5.041 11.363 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.217 -7.342 9.152 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.609 -7.370 7.773 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -11.686 -6.237 6.952 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -10.966 -8.524 7.314 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -11.119 -6.260 5.673 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.400 -8.548 6.034 1.00 0.00 C ATOM 2643 CZ TYR A 166 -10.476 -7.415 5.213 1.00 0.00 C ATOM 2644 OH TYR A 166 -9.917 -7.439 3.951 1.00 0.00 O ATOM 2645 H TYR A 166 -9.852 -7.222 9.843 1.00 0.00 H ATOM 2646 HA TYR A 166 -11.794 -5.237 9.296 1.00 0.00 H ATOM 2647 1HB TYR A 166 -11.941 -8.241 9.686 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.292 -7.290 9.069 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -12.181 -5.346 7.308 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -10.907 -9.397 7.946 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -11.179 -5.388 5.039 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -9.904 -9.439 5.680 1.00 0.00 H ATOM 2653 HH TYR A 166 -10.375 -8.108 3.437 1.00 0.00 H ATOM 2654 N GLN A 167 -12.213 -6.779 12.186 1.00 0.00 N ATOM 2655 CA GLN A 167 -12.921 -6.655 13.491 1.00 0.00 C ATOM 2656 C GLN A 167 -12.782 -5.229 14.029 1.00 0.00 C ATOM 2657 O GLN A 167 -13.758 -4.573 14.337 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.218 -7.648 14.420 1.00 0.00 C ATOM 2659 CG GLN A 167 -12.187 -9.033 13.768 1.00 0.00 C ATOM 2660 CD GLN A 167 -12.981 -10.019 14.628 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -14.192 -10.088 14.535 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -12.348 -10.793 15.467 1.00 0.00 N ATOM 2663 H GLN A 167 -11.554 -7.493 12.051 1.00 0.00 H ATOM 2664 HA GLN A 167 -13.960 -6.919 13.385 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.207 -7.315 14.604 1.00 0.00 H ATOM 2666 2HB GLN A 167 -12.753 -7.706 15.356 1.00 0.00 H ATOM 2667 1HG GLN A 167 -12.625 -8.978 12.782 1.00 0.00 H ATOM 2668 2HG GLN A 167 -11.163 -9.371 13.689 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -11.371 -10.740 15.542 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -12.847 -11.427 16.022 1.00 0.00 H ATOM 2671 N ARG A 168 -11.576 -4.744 14.143 1.00 0.00 N ATOM 2672 CA ARG A 168 -11.374 -3.361 14.661 1.00 0.00 C ATOM 2673 C ARG A 168 -11.942 -2.339 13.673 1.00 0.00 C ATOM 2674 O ARG A 168 -12.726 -1.483 14.031 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.860 -3.202 14.789 1.00 0.00 C ATOM 2676 CG ARG A 168 -9.519 -2.669 16.182 1.00 0.00 C ATOM 2677 CD ARG A 168 -9.718 -3.779 17.217 1.00 0.00 C ATOM 2678 NE ARG A 168 -10.001 -3.069 18.496 1.00 0.00 N ATOM 2679 CZ ARG A 168 -9.395 -3.433 19.593 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -8.102 -3.300 19.699 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -10.084 -3.926 20.586 1.00 0.00 N ATOM 2682 H ARG A 168 -10.802 -5.289 13.888 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.840 -3.250 15.627 1.00 0.00 H ATOM 2684 1HB ARG A 168 -9.383 -4.160 14.641 1.00 0.00 H ATOM 2685 2HB ARG A 168 -9.507 -2.505 14.044 1.00 0.00 H ATOM 2686 1HG ARG A 168 -8.491 -2.339 16.198 1.00 0.00 H ATOM 2687 2HG ARG A 168 -10.170 -1.840 16.418 1.00 0.00 H ATOM 2688 1HD ARG A 168 -10.555 -4.406 16.938 1.00 0.00 H ATOM 2689 2HD ARG A 168 -8.820 -4.370 17.313 1.00 0.00 H ATOM 2690 HE ARG A 168 -10.642 -2.327 18.512 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -7.575 -2.919 18.938 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -7.637 -3.580 20.538 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -11.075 -4.026 20.507 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -9.619 -4.207 21.426 1.00 0.00 H ATOM 2695 N ALA A 169 -11.550 -2.421 12.430 1.00 0.00 N ATOM 2696 CA ALA A 169 -12.067 -1.453 11.422 1.00 0.00 C ATOM 2697 C ALA A 169 -13.598 -1.476 11.402 1.00 0.00 C ATOM 2698 O ALA A 169 -14.238 -0.484 11.119 1.00 0.00 O ATOM 2699 CB ALA A 169 -11.502 -1.931 10.084 1.00 0.00 C ATOM 2700 H ALA A 169 -10.916 -3.119 12.161 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.708 -0.458 11.638 1.00 0.00 H ATOM 2702 1HB ALA A 169 -10.471 -1.621 9.997 1.00 0.00 H ATOM 2703 2HB ALA A 169 -12.077 -1.503 9.276 1.00 0.00 H ATOM 2704 3HB ALA A 169 -11.559 -3.009 10.034 1.00 0.00 H ATOM 2705 N PHE A 170 -14.192 -2.600 11.706 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.681 -2.674 11.708 1.00 0.00 C ATOM 2707 C PHE A 170 -16.246 -1.663 12.709 1.00 0.00 C ATOM 2708 O PHE A 170 -17.377 -1.234 12.603 1.00 0.00 O ATOM 2709 CB PHE A 170 -16.011 -4.106 12.134 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.379 -4.923 10.917 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -17.422 -4.505 10.081 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -15.678 -6.100 10.626 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -17.764 -5.263 8.954 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -16.021 -6.859 9.499 1.00 0.00 C ATOM 2715 CZ PHE A 170 -17.063 -6.440 8.664 1.00 0.00 C ATOM 2716 H PHE A 170 -13.661 -3.391 11.937 1.00 0.00 H ATOM 2717 HA PHE A 170 -16.069 -2.484 10.720 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.149 -4.544 12.616 1.00 0.00 H ATOM 2719 2HB PHE A 170 -16.841 -4.094 12.824 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -17.962 -3.597 10.305 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -14.873 -6.424 11.270 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -18.568 -4.940 8.309 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -15.480 -7.768 9.276 1.00 0.00 H ATOM 2724 HZ PHE A 170 -17.327 -7.025 7.796 1.00 0.00 H ATOM 2725 N LYS A 171 -15.459 -1.275 13.675 1.00 0.00 N ATOM 2726 CA LYS A 171 -15.939 -0.285 14.681 1.00 0.00 C ATOM 2727 C LYS A 171 -15.093 0.987 14.598 1.00 0.00 C ATOM 2728 O LYS A 171 -15.531 2.064 14.952 1.00 0.00 O ATOM 2729 CB LYS A 171 -15.755 -0.963 16.040 1.00 0.00 C ATOM 2730 CG LYS A 171 -16.191 -2.428 15.954 1.00 0.00 C ATOM 2731 CD LYS A 171 -17.661 -2.502 15.533 1.00 0.00 C ATOM 2732 CE LYS A 171 -18.542 -1.943 16.654 1.00 0.00 C ATOM 2733 NZ LYS A 171 -19.160 -3.139 17.290 1.00 0.00 N ATOM 2734 H LYS A 171 -14.547 -1.630 13.736 1.00 0.00 H ATOM 2735 HA LYS A 171 -16.981 -0.056 14.519 1.00 0.00 H ATOM 2736 1HB LYS A 171 -14.714 -0.915 16.326 1.00 0.00 H ATOM 2737 2HB LYS A 171 -16.354 -0.455 16.780 1.00 0.00 H ATOM 2738 1HG LYS A 171 -15.581 -2.943 15.225 1.00 0.00 H ATOM 2739 2HG LYS A 171 -16.072 -2.896 16.919 1.00 0.00 H ATOM 2740 1HD LYS A 171 -17.808 -1.920 14.635 1.00 0.00 H ATOM 2741 2HD LYS A 171 -17.931 -3.530 15.345 1.00 0.00 H ATOM 2742 1HE LYS A 171 -17.939 -1.402 17.370 1.00 0.00 H ATOM 2743 2HE LYS A 171 -19.309 -1.303 16.245 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -18.414 -3.802 17.581 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -19.793 -3.606 16.607 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -19.705 -2.846 18.125 1.00 0.00 H ATOM 2747 N ARG A 172 -13.880 0.869 14.128 1.00 0.00 N ATOM 2748 CA ARG A 172 -13.002 2.066 14.015 1.00 0.00 C ATOM 2749 C ARG A 172 -13.409 2.904 12.801 1.00 0.00 C ATOM 2750 O ARG A 172 -13.372 4.117 12.829 1.00 0.00 O ATOM 2751 CB ARG A 172 -11.590 1.509 13.828 1.00 0.00 C ATOM 2752 CG ARG A 172 -10.592 2.369 14.607 1.00 0.00 C ATOM 2753 CD ARG A 172 -10.611 3.797 14.059 1.00 0.00 C ATOM 2754 NE ARG A 172 -10.394 3.648 12.592 1.00 0.00 N ATOM 2755 CZ ARG A 172 -9.201 3.384 12.133 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -8.267 4.293 12.184 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -8.944 2.211 11.618 1.00 0.00 N ATOM 2758 H ARG A 172 -13.549 -0.009 13.845 1.00 0.00 H ATOM 2759 HA ARG A 172 -13.050 2.658 14.916 1.00 0.00 H ATOM 2760 1HB ARG A 172 -11.553 0.493 14.195 1.00 0.00 H ATOM 2761 2HB ARG A 172 -11.332 1.524 12.780 1.00 0.00 H ATOM 2762 1HG ARG A 172 -10.865 2.379 15.653 1.00 0.00 H ATOM 2763 2HG ARG A 172 -9.601 1.956 14.498 1.00 0.00 H ATOM 2764 1HD ARG A 172 -11.567 4.261 14.255 1.00 0.00 H ATOM 2765 2HD ARG A 172 -9.812 4.378 14.493 1.00 0.00 H ATOM 2766 HE ARG A 172 -11.145 3.751 11.973 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -8.466 5.192 12.574 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -7.353 4.090 11.834 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -9.661 1.515 11.573 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -8.029 2.009 11.268 1.00 0.00 H ATOM 2771 N ILE A 173 -13.800 2.264 11.731 1.00 0.00 N ATOM 2772 CA ILE A 173 -14.210 3.026 10.518 1.00 0.00 C ATOM 2773 C ILE A 173 -15.307 4.033 10.874 1.00 0.00 C ATOM 2774 O ILE A 173 -15.246 5.188 10.502 1.00 0.00 O ATOM 2775 CB ILE A 173 -14.736 1.966 9.547 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -13.570 1.097 9.068 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -15.389 2.651 8.346 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -14.113 -0.156 8.379 1.00 0.00 C ATOM 2779 H ILE A 173 -13.824 1.284 11.726 1.00 0.00 H ATOM 2780 HA ILE A 173 -13.360 3.530 10.086 1.00 0.00 H ATOM 2781 HB ILE A 173 -15.465 1.348 10.050 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.964 1.658 8.373 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -12.968 0.806 9.916 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -16.331 3.083 8.646 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -15.559 1.922 7.566 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -14.736 3.428 7.976 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -15.168 -0.035 8.190 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -13.957 -1.013 9.018 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -13.592 -0.306 7.444 1.00 0.00 H ATOM 2790 N GLY A 174 -16.306 3.607 11.599 1.00 0.00 N ATOM 2791 CA GLY A 174 -17.400 4.543 11.984 1.00 0.00 C ATOM 2792 C GLY A 174 -18.754 3.852 11.809 1.00 0.00 C ATOM 2793 O GLY A 174 -19.033 3.265 10.782 1.00 0.00 O ATOM 2794 H GLY A 174 -16.334 2.673 11.894 1.00 0.00 H ATOM 2795 1HA GLY A 174 -17.275 4.835 13.016 1.00 0.00 H ATOM 2796 2HA GLY A 174 -17.363 5.420 11.355 1.00 0.00 H ATOM 2797 N GLU A 175 -19.600 3.918 12.802 1.00 0.00 N ATOM 2798 CA GLU A 175 -20.936 3.265 12.688 1.00 0.00 C ATOM 2799 C GLU A 175 -21.800 4.014 11.671 1.00 0.00 C ATOM 2800 O GLU A 175 -22.683 3.448 11.056 1.00 0.00 O ATOM 2801 CB GLU A 175 -21.547 3.358 14.086 1.00 0.00 C ATOM 2802 CG GLU A 175 -21.971 4.801 14.368 1.00 0.00 C ATOM 2803 CD GLU A 175 -21.866 5.076 15.868 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -20.808 4.826 16.424 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -22.845 5.529 16.438 1.00 0.00 O ATOM 2806 H GLU A 175 -19.358 4.398 13.621 1.00 0.00 H ATOM 2807 HA GLU A 175 -20.827 2.232 12.400 1.00 0.00 H ATOM 2808 1HB GLU A 175 -22.410 2.711 14.144 1.00 0.00 H ATOM 2809 2HB GLU A 175 -20.816 3.050 14.819 1.00 0.00 H ATOM 2810 1HG GLU A 175 -21.325 5.478 13.829 1.00 0.00 H ATOM 2811 2HG GLU A 175 -22.992 4.945 14.048 1.00 0.00 H ATOM 2812 N SER A 176 -21.549 5.280 11.485 1.00 0.00 N ATOM 2813 CA SER A 176 -22.353 6.062 10.504 1.00 0.00 C ATOM 2814 C SER A 176 -21.867 5.773 9.080 1.00 0.00 C ATOM 2815 O SER A 176 -22.648 5.672 8.156 1.00 0.00 O ATOM 2816 CB SER A 176 -22.111 7.527 10.867 1.00 0.00 C ATOM 2817 OG SER A 176 -22.322 8.336 9.717 1.00 0.00 O ATOM 2818 H SER A 176 -20.830 5.717 11.989 1.00 0.00 H ATOM 2819 HA SER A 176 -23.401 5.826 10.601 1.00 0.00 H ATOM 2820 1HB SER A 176 -22.799 7.826 11.641 1.00 0.00 H ATOM 2821 2HB SER A 176 -21.096 7.647 11.224 1.00 0.00 H ATOM 2822 HG SER A 176 -23.263 8.513 9.647 1.00 0.00 H ATOM 2823 N ALA A 177 -20.580 5.638 8.899 1.00 0.00 N ATOM 2824 CA ALA A 177 -20.041 5.352 7.537 1.00 0.00 C ATOM 2825 C ALA A 177 -20.682 4.081 6.973 1.00 0.00 C ATOM 2826 O ALA A 177 -21.158 4.051 5.851 1.00 0.00 O ATOM 2827 CB ALA A 177 -18.541 5.147 7.745 1.00 0.00 C ATOM 2828 H ALA A 177 -19.967 5.721 9.660 1.00 0.00 H ATOM 2829 HA ALA A 177 -20.212 6.190 6.879 1.00 0.00 H ATOM 2830 1HB ALA A 177 -17.995 5.921 7.225 1.00 0.00 H ATOM 2831 2HB ALA A 177 -18.254 4.181 7.356 1.00 0.00 H ATOM 2832 3HB ALA A 177 -18.313 5.193 8.799 1.00 0.00 H ATOM 2833 N ILE A 178 -20.703 3.030 7.748 1.00 0.00 N ATOM 2834 CA ILE A 178 -21.317 1.764 7.262 1.00 0.00 C ATOM 2835 C ILE A 178 -22.731 2.048 6.763 1.00 0.00 C ATOM 2836 O ILE A 178 -23.252 1.360 5.907 1.00 0.00 O ATOM 2837 CB ILE A 178 -21.349 0.847 8.483 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -19.918 0.551 8.940 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -22.051 -0.464 8.120 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -19.073 0.120 7.740 1.00 0.00 C ATOM 2841 H ILE A 178 -20.320 3.076 8.648 1.00 0.00 H ATOM 2842 HA ILE A 178 -20.716 1.325 6.481 1.00 0.00 H ATOM 2843 HB ILE A 178 -21.890 1.333 9.283 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -19.491 1.441 9.381 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -19.930 -0.242 9.673 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -23.010 -0.508 8.617 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -21.443 -1.298 8.435 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -22.198 -0.507 7.051 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -18.420 -0.690 8.032 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -18.479 0.955 7.398 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -19.723 -0.212 6.944 1.00 0.00 H ATOM 2852 N SER A 179 -23.350 3.071 7.282 1.00 0.00 N ATOM 2853 CA SER A 179 -24.724 3.417 6.831 1.00 0.00 C ATOM 2854 C SER A 179 -24.646 4.187 5.513 1.00 0.00 C ATOM 2855 O SER A 179 -25.602 4.262 4.769 1.00 0.00 O ATOM 2856 CB SER A 179 -25.297 4.304 7.935 1.00 0.00 C ATOM 2857 OG SER A 179 -26.116 3.519 8.792 1.00 0.00 O ATOM 2858 H SER A 179 -22.906 3.618 7.963 1.00 0.00 H ATOM 2859 HA SER A 179 -25.323 2.528 6.721 1.00 0.00 H ATOM 2860 1HB SER A 179 -24.493 4.734 8.509 1.00 0.00 H ATOM 2861 2HB SER A 179 -25.883 5.098 7.489 1.00 0.00 H ATOM 2862 HG SER A 179 -25.903 3.750 9.700 1.00 0.00 H ATOM 2863 N ARG A 180 -23.508 4.758 5.220 1.00 0.00 N ATOM 2864 CA ARG A 180 -23.353 5.519 3.965 1.00 0.00 C ATOM 2865 C ARG A 180 -23.370 4.570 2.762 1.00 0.00 C ATOM 2866 O ARG A 180 -23.894 4.894 1.715 1.00 0.00 O ATOM 2867 CB ARG A 180 -21.987 6.171 4.113 1.00 0.00 C ATOM 2868 CG ARG A 180 -21.903 6.950 5.420 1.00 0.00 C ATOM 2869 CD ARG A 180 -23.043 7.968 5.498 1.00 0.00 C ATOM 2870 NE ARG A 180 -22.365 9.292 5.548 1.00 0.00 N ATOM 2871 CZ ARG A 180 -23.019 10.372 5.225 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -23.786 10.956 6.102 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -22.906 10.869 4.023 1.00 0.00 N ATOM 2874 H ARG A 180 -22.746 4.690 5.829 1.00 0.00 H ATOM 2875 HA ARG A 180 -24.119 6.270 3.874 1.00 0.00 H ATOM 2876 1HB ARG A 180 -21.230 5.407 4.118 1.00 0.00 H ATOM 2877 2HB ARG A 180 -21.822 6.835 3.294 1.00 0.00 H ATOM 2878 1HG ARG A 180 -21.967 6.264 6.243 1.00 0.00 H ATOM 2879 2HG ARG A 180 -20.962 7.464 5.465 1.00 0.00 H ATOM 2880 1HD ARG A 180 -23.671 7.898 4.621 1.00 0.00 H ATOM 2881 2HD ARG A 180 -23.626 7.816 6.394 1.00 0.00 H ATOM 2882 HE ARG A 180 -21.427 9.352 5.827 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -23.871 10.576 7.022 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -24.289 11.785 5.855 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -22.316 10.423 3.351 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -23.408 11.697 3.776 1.00 0.00 H ATOM 2887 N TYR A 181 -22.810 3.395 2.904 1.00 0.00 N ATOM 2888 CA TYR A 181 -22.807 2.425 1.766 1.00 0.00 C ATOM 2889 C TYR A 181 -22.973 1.019 2.325 1.00 0.00 C ATOM 2890 O TYR A 181 -22.165 0.141 2.095 1.00 0.00 O ATOM 2891 CB TYR A 181 -21.442 2.568 1.077 1.00 0.00 C ATOM 2892 CG TYR A 181 -21.009 4.014 1.079 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -21.241 4.819 -0.042 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -20.381 4.547 2.206 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -20.843 6.160 -0.033 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -19.983 5.888 2.218 1.00 0.00 C ATOM 2897 CZ TYR A 181 -20.215 6.696 1.098 1.00 0.00 C ATOM 2898 OH TYR A 181 -19.824 8.020 1.107 1.00 0.00 O ATOM 2899 H TYR A 181 -22.399 3.141 3.766 1.00 0.00 H ATOM 2900 HA TYR A 181 -23.601 2.653 1.073 1.00 0.00 H ATOM 2901 1HB TYR A 181 -20.711 1.973 1.603 1.00 0.00 H ATOM 2902 2HB TYR A 181 -21.521 2.222 0.058 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -21.725 4.405 -0.914 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -20.202 3.922 3.070 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -21.022 6.781 -0.898 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -19.509 6.301 3.100 1.00 0.00 H ATOM 2907 HH TYR A 181 -19.435 8.210 1.963 1.00 0.00 H ATOM 2908 N PHE A 182 -24.004 0.815 3.088 1.00 0.00 N ATOM 2909 CA PHE A 182 -24.222 -0.513 3.704 1.00 0.00 C ATOM 2910 C PHE A 182 -24.035 -1.631 2.674 1.00 0.00 C ATOM 2911 O PHE A 182 -23.261 -2.547 2.872 1.00 0.00 O ATOM 2912 CB PHE A 182 -25.668 -0.533 4.247 1.00 0.00 C ATOM 2913 CG PHE A 182 -26.548 0.529 3.613 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -27.225 0.262 2.416 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -26.686 1.781 4.228 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -28.037 1.245 1.836 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -27.498 2.763 3.647 1.00 0.00 C ATOM 2918 CZ PHE A 182 -28.173 2.495 2.451 1.00 0.00 C ATOM 2919 H PHE A 182 -24.617 1.542 3.275 1.00 0.00 H ATOM 2920 HA PHE A 182 -23.527 -0.637 4.519 1.00 0.00 H ATOM 2921 1HB PHE A 182 -26.093 -1.490 4.038 1.00 0.00 H ATOM 2922 2HB PHE A 182 -25.645 -0.384 5.312 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -27.124 -0.702 1.942 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -26.167 1.989 5.151 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -28.560 1.037 0.914 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -27.602 3.727 4.122 1.00 0.00 H ATOM 2927 HZ PHE A 182 -28.799 3.252 2.004 1.00 0.00 H ATOM 2928 N GLU A 183 -24.747 -1.572 1.585 1.00 0.00 N ATOM 2929 CA GLU A 183 -24.622 -2.644 0.551 1.00 0.00 C ATOM 2930 C GLU A 183 -23.228 -2.641 -0.085 1.00 0.00 C ATOM 2931 O GLU A 183 -22.637 -3.679 -0.313 1.00 0.00 O ATOM 2932 CB GLU A 183 -25.689 -2.327 -0.498 1.00 0.00 C ATOM 2933 CG GLU A 183 -25.453 -0.934 -1.077 1.00 0.00 C ATOM 2934 CD GLU A 183 -26.507 -0.642 -2.149 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -27.105 0.419 -2.090 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -26.695 -1.486 -3.010 1.00 0.00 O ATOM 2937 H GLU A 183 -25.372 -0.830 1.455 1.00 0.00 H ATOM 2938 HA GLU A 183 -24.825 -3.603 0.989 1.00 0.00 H ATOM 2939 1HB GLU A 183 -25.635 -3.055 -1.291 1.00 0.00 H ATOM 2940 2HB GLU A 183 -26.665 -2.362 -0.041 1.00 0.00 H ATOM 2941 1HG GLU A 183 -25.524 -0.201 -0.289 1.00 0.00 H ATOM 2942 2HG GLU A 183 -24.473 -0.895 -1.521 1.00 0.00 H ATOM 2943 N GLU A 184 -22.702 -1.491 -0.382 1.00 0.00 N ATOM 2944 CA GLU A 184 -21.349 -1.435 -1.012 1.00 0.00 C ATOM 2945 C GLU A 184 -20.291 -2.006 -0.067 1.00 0.00 C ATOM 2946 O GLU A 184 -19.244 -2.451 -0.491 1.00 0.00 O ATOM 2947 CB GLU A 184 -21.086 0.048 -1.264 1.00 0.00 C ATOM 2948 CG GLU A 184 -22.312 0.683 -1.922 1.00 0.00 C ATOM 2949 CD GLU A 184 -21.867 1.550 -3.101 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -21.475 2.681 -2.864 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -21.926 1.069 -4.220 1.00 0.00 O ATOM 2952 H GLU A 184 -23.196 -0.666 -0.199 1.00 0.00 H ATOM 2953 HA GLU A 184 -21.348 -1.971 -1.947 1.00 0.00 H ATOM 2954 1HB GLU A 184 -20.884 0.540 -0.323 1.00 0.00 H ATOM 2955 2HB GLU A 184 -20.233 0.157 -1.915 1.00 0.00 H ATOM 2956 1HG GLU A 184 -22.971 -0.097 -2.277 1.00 0.00 H ATOM 2957 2HG GLU A 184 -22.832 1.295 -1.202 1.00 0.00 H ATOM 2958 N TYR A 185 -20.549 -1.985 1.211 1.00 0.00 N ATOM 2959 CA TYR A 185 -19.548 -2.516 2.179 1.00 0.00 C ATOM 2960 C TYR A 185 -19.604 -4.045 2.232 1.00 0.00 C ATOM 2961 O TYR A 185 -18.586 -4.708 2.301 1.00 0.00 O ATOM 2962 CB TYR A 185 -19.945 -1.918 3.530 1.00 0.00 C ATOM 2963 CG TYR A 185 -18.806 -1.086 4.070 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -18.640 0.235 3.636 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.916 -1.633 5.003 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -17.585 1.010 4.136 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -16.862 -0.858 5.502 1.00 0.00 C ATOM 2968 CZ TYR A 185 -16.697 0.463 5.069 1.00 0.00 C ATOM 2969 OH TYR A 185 -15.658 1.229 5.562 1.00 0.00 O ATOM 2970 H TYR A 185 -21.396 -1.613 1.535 1.00 0.00 H ATOM 2971 HA TYR A 185 -18.556 -2.186 1.912 1.00 0.00 H ATOM 2972 1HB TYR A 185 -20.819 -1.296 3.404 1.00 0.00 H ATOM 2973 2HB TYR A 185 -20.168 -2.715 4.225 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -19.325 0.657 2.916 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -18.042 -2.652 5.338 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -17.458 2.028 3.802 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -16.175 -1.278 6.224 1.00 0.00 H ATOM 2978 HH TYR A 185 -14.891 0.661 5.661 1.00 0.00 H ATOM 2979 N ARG A 186 -20.777 -4.616 2.209 1.00 0.00 N ATOM 2980 CA ARG A 186 -20.883 -6.089 2.266 1.00 0.00 C ATOM 2981 C ARG A 186 -20.317 -6.716 0.995 1.00 0.00 C ATOM 2982 O ARG A 186 -19.893 -7.852 0.986 1.00 0.00 O ATOM 2983 CB ARG A 186 -22.380 -6.349 2.394 1.00 0.00 C ATOM 2984 CG ARG A 186 -23.120 -5.715 1.217 1.00 0.00 C ATOM 2985 CD ARG A 186 -24.475 -6.404 1.037 1.00 0.00 C ATOM 2986 NE ARG A 186 -24.164 -7.857 0.955 1.00 0.00 N ATOM 2987 CZ ARG A 186 -24.111 -8.451 -0.206 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -25.082 -8.293 -1.064 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -23.088 -9.201 -0.509 1.00 0.00 N ATOM 2990 H ARG A 186 -21.592 -4.080 2.160 1.00 0.00 H ATOM 2991 HA ARG A 186 -20.370 -6.465 3.122 1.00 0.00 H ATOM 2992 1HB ARG A 186 -22.555 -7.401 2.398 1.00 0.00 H ATOM 2993 2HB ARG A 186 -22.742 -5.921 3.315 1.00 0.00 H ATOM 2994 1HG ARG A 186 -23.271 -4.665 1.416 1.00 0.00 H ATOM 2995 2HG ARG A 186 -22.535 -5.833 0.318 1.00 0.00 H ATOM 2996 1HD ARG A 186 -25.113 -6.202 1.887 1.00 0.00 H ATOM 2997 2HD ARG A 186 -24.947 -6.075 0.124 1.00 0.00 H ATOM 2998 HE ARG A 186 -24.003 -8.371 1.773 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -25.866 -7.717 -0.832 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -25.042 -8.750 -1.954 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -22.344 -9.321 0.149 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -23.047 -9.658 -1.398 1.00 0.00 H ATOM 3003 N ARG A 187 -20.301 -5.968 -0.064 1.00 0.00 N ATOM 3004 CA ARG A 187 -19.758 -6.484 -1.360 1.00 0.00 C ATOM 3005 C ARG A 187 -20.121 -7.964 -1.545 1.00 0.00 C ATOM 3006 O ARG A 187 -21.162 -8.294 -2.081 1.00 0.00 O ATOM 3007 CB ARG A 187 -18.242 -6.301 -1.249 1.00 0.00 C ATOM 3008 CG ARG A 187 -17.541 -7.000 -2.420 1.00 0.00 C ATOM 3009 CD ARG A 187 -18.176 -6.566 -3.744 1.00 0.00 C ATOM 3010 NE ARG A 187 -17.660 -5.190 -3.988 1.00 0.00 N ATOM 3011 CZ ARG A 187 -17.079 -4.907 -5.123 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -17.778 -4.878 -6.225 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -15.798 -4.656 -5.156 1.00 0.00 N ATOM 3014 H ARG A 187 -20.640 -5.056 -0.004 1.00 0.00 H ATOM 3015 HA ARG A 187 -20.139 -5.898 -2.182 1.00 0.00 H ATOM 3016 1HB ARG A 187 -18.006 -5.247 -1.267 1.00 0.00 H ATOM 3017 2HB ARG A 187 -17.898 -6.729 -0.320 1.00 0.00 H ATOM 3018 1HG ARG A 187 -16.494 -6.735 -2.419 1.00 0.00 H ATOM 3019 2HG ARG A 187 -17.639 -8.069 -2.312 1.00 0.00 H ATOM 3020 1HD ARG A 187 -17.868 -7.229 -4.541 1.00 0.00 H ATOM 3021 2HD ARG A 187 -19.249 -6.547 -3.662 1.00 0.00 H ATOM 3022 HE ARG A 187 -17.758 -4.500 -3.301 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -18.758 -5.076 -6.201 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -17.332 -4.659 -7.094 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -15.261 -4.684 -4.313 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -15.353 -4.438 -6.025 1.00 0.00 H ATOM 3027 N PHE A 188 -19.277 -8.856 -1.101 1.00 0.00 N ATOM 3028 CA PHE A 188 -19.580 -10.310 -1.246 1.00 0.00 C ATOM 3029 C PHE A 188 -20.272 -10.831 0.018 1.00 0.00 C ATOM 3030 O PHE A 188 -21.352 -11.383 -0.038 1.00 0.00 O ATOM 3031 CB PHE A 188 -18.218 -10.981 -1.435 1.00 0.00 C ATOM 3032 CG PHE A 188 -18.108 -11.524 -2.841 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -17.360 -12.682 -3.090 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -18.754 -10.870 -3.896 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -17.260 -13.184 -4.393 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -18.654 -11.371 -5.199 1.00 0.00 C ATOM 3037 CZ PHE A 188 -17.905 -12.529 -5.447 1.00 0.00 C ATOM 3038 H PHE A 188 -18.445 -8.570 -0.668 1.00 0.00 H ATOM 3039 HA PHE A 188 -20.200 -10.481 -2.112 1.00 0.00 H ATOM 3040 1HB PHE A 188 -17.434 -10.257 -1.266 1.00 0.00 H ATOM 3041 2HB PHE A 188 -18.115 -11.792 -0.728 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -16.861 -13.187 -2.276 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -19.332 -9.977 -3.706 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -16.682 -14.076 -4.585 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -19.153 -10.866 -6.013 1.00 0.00 H ATOM 3046 HZ PHE A 188 -17.828 -12.916 -6.452 1.00 0.00 H ATOM 3047 N PHE A 189 -19.658 -10.657 1.159 1.00 0.00 N ATOM 3048 CA PHE A 189 -20.283 -11.141 2.424 1.00 0.00 C ATOM 3049 C PHE A 189 -21.172 -10.053 3.029 1.00 0.00 C ATOM 3050 O PHE A 189 -21.178 -8.932 2.570 1.00 0.00 O ATOM 3051 CB PHE A 189 -19.108 -11.450 3.350 1.00 0.00 C ATOM 3052 CG PHE A 189 -18.756 -12.912 3.230 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -18.707 -13.514 1.967 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -18.486 -13.665 4.377 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -18.386 -14.871 1.851 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -18.164 -15.022 4.262 1.00 0.00 C ATOM 3057 CZ PHE A 189 -18.115 -15.625 2.999 1.00 0.00 C ATOM 3058 H PHE A 189 -18.788 -10.208 1.182 1.00 0.00 H ATOM 3059 HA PHE A 189 -20.855 -12.038 2.244 1.00 0.00 H ATOM 3060 1HB PHE A 189 -18.257 -10.848 3.067 1.00 0.00 H ATOM 3061 2HB PHE A 189 -19.383 -11.230 4.371 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -18.914 -12.932 1.082 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -18.524 -13.199 5.351 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -18.347 -15.336 0.878 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -17.956 -15.605 5.147 1.00 0.00 H ATOM 3066 HZ PHE A 189 -17.868 -16.673 2.910 1.00 0.00 H ATOM 3067 N PRO A 190 -21.901 -10.429 4.044 1.00 0.00 N ATOM 3068 CA PRO A 190 -22.816 -9.476 4.723 1.00 0.00 C ATOM 3069 C PRO A 190 -22.025 -8.443 5.530 1.00 0.00 C ATOM 3070 O PRO A 190 -20.841 -8.592 5.760 1.00 0.00 O ATOM 3071 CB PRO A 190 -23.643 -10.371 5.643 1.00 0.00 C ATOM 3072 CG PRO A 190 -22.786 -11.572 5.885 1.00 0.00 C ATOM 3073 CD PRO A 190 -21.942 -11.762 4.652 1.00 0.00 C ATOM 3074 HA PRO A 190 -23.459 -8.991 4.008 1.00 0.00 H ATOM 3075 1HB PRO A 190 -23.851 -9.860 6.574 1.00 0.00 H ATOM 3076 2HB PRO A 190 -24.560 -10.664 5.159 1.00 0.00 H ATOM 3077 1HG PRO A 190 -22.153 -11.405 6.746 1.00 0.00 H ATOM 3078 2HG PRO A 190 -23.403 -12.443 6.042 1.00 0.00 H ATOM 3079 1HD PRO A 190 -20.946 -12.091 4.923 1.00 0.00 H ATOM 3080 2HD PRO A 190 -22.405 -12.465 3.979 1.00 0.00 H ATOM 3081 N ILE A 191 -22.674 -7.395 5.961 1.00 0.00 N ATOM 3082 CA ILE A 191 -21.965 -6.350 6.753 1.00 0.00 C ATOM 3083 C ILE A 191 -21.748 -6.832 8.190 1.00 0.00 C ATOM 3084 O ILE A 191 -20.755 -7.459 8.502 1.00 0.00 O ATOM 3085 CB ILE A 191 -22.895 -5.135 6.731 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -23.265 -4.801 5.284 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -22.186 -3.936 7.363 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -24.125 -3.537 5.259 1.00 0.00 C ATOM 3089 H ILE A 191 -23.629 -7.296 5.763 1.00 0.00 H ATOM 3090 HA ILE A 191 -21.023 -6.101 6.292 1.00 0.00 H ATOM 3091 HB ILE A 191 -23.791 -5.359 7.290 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -22.364 -4.637 4.710 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -23.821 -5.621 4.855 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -22.811 -3.059 7.273 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -21.249 -3.764 6.855 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -21.997 -4.138 8.407 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -23.486 -2.666 5.217 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -24.731 -3.496 6.153 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -24.766 -3.554 4.390 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 15.482 -4.893 -9.112 1.00 0.00 O ATOM 3102 C5* G B 1 16.305 -4.408 -8.050 1.00 0.00 C ATOM 3103 C4* G B 1 15.765 -4.845 -6.709 1.00 0.00 C ATOM 3104 O4* G B 1 15.432 -6.246 -6.768 1.00 0.00 O ATOM 3105 C3* G B 1 16.746 -4.711 -5.544 1.00 0.00 C ATOM 3106 O3* G B 1 16.443 -3.545 -4.774 1.00 0.00 O ATOM 3107 C2* G B 1 16.530 -5.968 -4.719 1.00 0.00 C ATOM 3108 C1* G B 1 15.455 -6.745 -5.450 1.00 0.00 C ATOM 3109 N9 G B 1 15.715 -8.177 -5.504 1.00 0.00 N ATOM 3110 C8 G B 1 16.771 -8.831 -4.923 1.00 0.00 C ATOM 3111 N7 G B 1 16.759 -10.119 -5.135 1.00 0.00 N ATOM 3112 C5 G B 1 15.620 -10.326 -5.903 1.00 0.00 C ATOM 3113 C6 G B 1 15.079 -11.523 -6.442 1.00 0.00 C ATOM 3114 O6 G B 1 15.514 -12.677 -6.346 1.00 0.00 O ATOM 3115 N1 G B 1 13.911 -11.280 -7.157 1.00 0.00 N ATOM 3116 C2 G B 1 13.335 -10.044 -7.331 1.00 0.00 C ATOM 3117 N2 G B 1 12.204 -10.014 -8.051 1.00 0.00 N ATOM 3118 N3 G B 1 13.830 -8.922 -6.836 1.00 0.00 N ATOM 3119 C4 G B 1 14.964 -9.136 -6.138 1.00 0.00 C ATOM 3120 1H5* G B 1 16.336 -3.318 -8.082 1.00 0.00 H ATOM 3121 2H5* G B 1 17.316 -4.794 -8.168 1.00 0.00 H ATOM 3122 H4* G B 1 14.910 -4.208 -6.471 1.00 0.00 H ATOM 3123 H3* G B 1 17.767 -4.648 -5.897 1.00 0.00 H ATOM 3124 H1* G B 1 14.476 -6.578 -5.003 1.00 0.00 H ATOM 3125 H8 G B 1 17.532 -8.327 -4.343 1.00 0.00 H ATOM 3126 H1 G B 1 13.452 -12.074 -7.580 1.00 0.00 H ATOM 3127 1H2 G B 1 11.734 -9.133 -8.212 1.00 0.00 H ATOM 3128 2H2 G B 1 11.818 -10.868 -8.425 1.00 0.00 H ATOM 3129 H5T G B 1 15.980 -4.791 -9.925 1.00 0.00 H ATOM 3130 1H2* G B 1 17.450 -6.535 -4.616 1.00 0.00 H ATOM 3131 2H2* G B 1 16.188 -5.728 -3.725 1.00 0.00 H ATOM 3132 P T B 2 17.609 -2.817 -3.942 1.00 0.00 P ATOM 3133 O1P T B 2 18.889 -3.480 -4.296 1.00 0.00 O ATOM 3134 O2P T B 2 17.190 -2.744 -2.520 1.00 0.00 O ATOM 3135 O5* T B 2 17.638 -1.338 -4.534 1.00 0.00 O ATOM 3136 C5* T B 2 17.472 -1.102 -5.931 1.00 0.00 C ATOM 3137 C4* T B 2 17.334 0.378 -6.196 1.00 0.00 C ATOM 3138 O4* T B 2 17.349 0.592 -7.628 1.00 0.00 O ATOM 3139 C3* T B 2 16.037 1.003 -5.677 1.00 0.00 C ATOM 3140 O3* T B 2 16.324 1.890 -4.590 1.00 0.00 O ATOM 3141 C2* T B 2 15.494 1.776 -6.866 1.00 0.00 C ATOM 3142 C1* T B 2 16.070 1.018 -8.041 1.00 0.00 C ATOM 3143 N1 T B 2 15.308 -0.169 -8.442 1.00 0.00 N ATOM 3144 C2 T B 2 15.616 -0.798 -9.627 1.00 0.00 C ATOM 3145 O2 T B 2 16.499 -0.412 -10.375 1.00 0.00 O ATOM 3146 N3 T B 2 14.848 -1.900 -9.904 1.00 0.00 N ATOM 3147 C4 T B 2 13.833 -2.421 -9.129 1.00 0.00 C ATOM 3148 O4 T B 2 13.227 -3.422 -9.504 1.00 0.00 O ATOM 3149 C5 T B 2 13.569 -1.707 -7.898 1.00 0.00 C ATOM 3150 C5M T B 2 12.521 -2.226 -6.969 1.00 0.00 C ATOM 3151 C6 T B 2 14.306 -0.626 -7.623 1.00 0.00 C ATOM 3152 1H5* T B 2 16.575 -1.611 -6.287 1.00 0.00 H ATOM 3153 2H5* T B 2 18.337 -1.483 -6.474 1.00 0.00 H ATOM 3154 H4* T B 2 18.151 0.881 -5.679 1.00 0.00 H ATOM 3155 H3* T B 2 15.341 0.238 -5.337 1.00 0.00 H ATOM 3156 1H2* T B 2 14.405 1.784 -6.873 1.00 0.00 H ATOM 3157 2H2* T B 2 15.830 2.813 -6.852 1.00 0.00 H ATOM 3158 H1* T B 2 16.187 1.663 -8.903 1.00 0.00 H ATOM 3159 H3 T B 2 15.045 -2.380 -10.770 1.00 0.00 H ATOM 3160 1H5M T B 2 12.528 -1.638 -6.051 1.00 0.00 H ATOM 3161 2H5M T B 2 12.728 -3.270 -6.733 1.00 0.00 H ATOM 3162 3H5M T B 2 11.542 -2.147 -7.443 1.00 0.00 H ATOM 3163 H6 T B 2 14.104 -0.073 -6.710 1.00 0.00 H ATOM 3164 P G B 3 15.167 2.847 -4.016 1.00 0.00 P ATOM 3165 O1P G B 3 15.430 3.082 -2.573 1.00 0.00 O ATOM 3166 O2P G B 3 13.867 2.272 -4.441 1.00 0.00 O ATOM 3167 O5* G B 3 15.380 4.221 -4.794 1.00 0.00 O ATOM 3168 C5* G B 3 14.401 4.700 -5.716 1.00 0.00 C ATOM 3169 C4* G B 3 14.852 6.008 -6.322 1.00 0.00 C ATOM 3170 O4* G B 3 15.728 5.738 -7.437 1.00 0.00 O ATOM 3171 C3* G B 3 13.739 6.870 -6.904 1.00 0.00 C ATOM 3172 O3* G B 3 14.138 8.245 -6.908 1.00 0.00 O ATOM 3173 C2* G B 3 13.601 6.331 -8.315 1.00 0.00 C ATOM 3174 C1* G B 3 15.018 5.893 -8.661 1.00 0.00 C ATOM 3175 N9 G B 3 15.081 4.624 -9.373 1.00 0.00 N ATOM 3176 C8 G B 3 14.313 3.514 -9.134 1.00 0.00 C ATOM 3177 N7 G B 3 14.594 2.512 -9.923 1.00 0.00 N ATOM 3178 C5 G B 3 15.611 2.994 -10.735 1.00 0.00 C ATOM 3179 C6 G B 3 16.327 2.362 -11.787 1.00 0.00 C ATOM 3180 O6 G B 3 16.199 1.213 -12.224 1.00 0.00 O ATOM 3181 N1 G B 3 17.274 3.214 -12.345 1.00 0.00 N ATOM 3182 C2 G B 3 17.505 4.508 -11.944 1.00 0.00 C ATOM 3183 N2 G B 3 18.461 5.170 -12.610 1.00 0.00 N ATOM 3184 N3 G B 3 16.848 5.106 -10.965 1.00 0.00 N ATOM 3185 C4 G B 3 15.923 4.297 -10.410 1.00 0.00 C ATOM 3186 1H5* G B 3 13.454 4.856 -5.198 1.00 0.00 H ATOM 3187 2H5* G B 3 14.257 3.969 -6.511 1.00 0.00 H ATOM 3188 H4* G B 3 15.326 6.593 -5.534 1.00 0.00 H ATOM 3189 H3* G B 3 12.821 6.758 -6.340 1.00 0.00 H ATOM 3190 H1* G B 3 15.522 6.651 -9.251 1.00 0.00 H ATOM 3191 H8 G B 3 13.549 3.477 -8.371 1.00 0.00 H ATOM 3192 H1 G B 3 17.836 2.855 -13.102 1.00 0.00 H ATOM 3193 1H2 G B 3 18.680 6.126 -12.365 1.00 0.00 H ATOM 3194 2H2 G B 3 18.966 4.712 -13.356 1.00 0.00 H ATOM 3195 1H2* G B 3 12.893 5.502 -8.353 1.00 0.00 H ATOM 3196 2H2* G B 3 13.243 7.099 -9.000 1.00 0.00 H ATOM 3197 P T B 4 13.267 9.326 -7.717 1.00 0.00 P ATOM 3198 O1P T B 4 13.541 9.131 -9.163 1.00 0.00 O ATOM 3199 O2P T B 4 13.491 10.660 -7.102 1.00 0.00 O ATOM 3200 O5* T B 4 11.762 8.892 -7.433 1.00 0.00 O ATOM 3201 C5* T B 4 10.670 9.686 -7.893 1.00 0.00 C ATOM 3202 C4* T B 4 9.384 8.905 -7.783 1.00 0.00 C ATOM 3203 O4* T B 4 8.696 8.955 -9.057 1.00 0.00 O ATOM 3204 C3* T B 4 9.566 7.424 -7.458 1.00 0.00 C ATOM 3205 O3* T B 4 9.331 7.186 -6.064 1.00 0.00 O ATOM 3206 C2* T B 4 8.522 6.735 -8.314 1.00 0.00 C ATOM 3207 C1* T B 4 8.454 7.641 -9.527 1.00 0.00 C ATOM 3208 N1 T B 4 9.451 7.337 -10.561 1.00 0.00 N ATOM 3209 C2 T B 4 9.329 7.934 -11.795 1.00 0.00 C ATOM 3210 O2 T B 4 8.427 8.706 -12.074 1.00 0.00 O ATOM 3211 N3 T B 4 10.308 7.593 -12.691 1.00 0.00 N ATOM 3212 C4 T B 4 11.369 6.736 -12.480 1.00 0.00 C ATOM 3213 O4 T B 4 12.180 6.532 -13.379 1.00 0.00 O ATOM 3214 C5 T B 4 11.432 6.145 -11.162 1.00 0.00 C ATOM 3215 C5M T B 4 12.553 5.211 -10.837 1.00 0.00 C ATOM 3216 C6 T B 4 10.480 6.470 -10.276 1.00 0.00 C ATOM 3217 1H5* T B 4 10.834 9.964 -8.934 1.00 0.00 H ATOM 3218 2H5* T B 4 10.594 10.590 -7.288 1.00 0.00 H ATOM 3219 H4* T B 4 8.808 9.332 -6.964 1.00 0.00 H ATOM 3220 H3* T B 4 10.565 7.099 -7.710 1.00 0.00 H ATOM 3221 1H2* T B 4 8.829 5.723 -8.572 1.00 0.00 H ATOM 3222 2H2* T B 4 7.571 6.661 -7.796 1.00 0.00 H ATOM 3223 H1* T B 4 7.463 7.620 -9.975 1.00 0.00 H ATOM 3224 H3 T B 4 10.242 8.010 -13.609 1.00 0.00 H ATOM 3225 1H5M T B 4 12.269 4.581 -9.994 1.00 0.00 H ATOM 3226 2H5M T B 4 13.442 5.786 -10.578 1.00 0.00 H ATOM 3227 3H5M T B 4 12.767 4.584 -11.703 1.00 0.00 H ATOM 3228 H6 T B 4 10.521 6.026 -9.280 1.00 0.00 H ATOM 3229 P G B 5 8.070 7.870 -5.336 1.00 0.00 P ATOM 3230 O1P G B 5 8.231 7.662 -3.874 1.00 0.00 O ATOM 3231 O2P G B 5 6.833 7.404 -6.010 1.00 0.00 O ATOM 3232 O5* G B 5 8.234 9.424 -5.642 1.00 0.00 O ATOM 3233 C5* G B 5 8.947 10.284 -4.756 1.00 0.00 C ATOM 3234 C4* G B 5 7.999 11.269 -4.112 1.00 0.00 C ATOM 3235 O4* G B 5 7.071 10.550 -3.275 1.00 0.00 O ATOM 3236 C3* G B 5 8.664 12.332 -3.237 1.00 0.00 C ATOM 3237 O3* G B 5 8.278 13.640 -3.672 1.00 0.00 O ATOM 3238 C2* G B 5 8.159 12.074 -1.823 1.00 0.00 C ATOM 3239 C1* G B 5 7.205 10.903 -1.915 1.00 0.00 C ATOM 3240 N9 G B 5 7.590 9.703 -1.195 1.00 0.00 N ATOM 3241 C8 G B 5 8.524 8.803 -1.590 1.00 0.00 C ATOM 3242 N7 G B 5 8.640 7.785 -0.780 1.00 0.00 N ATOM 3243 C5 G B 5 7.714 8.047 0.224 1.00 0.00 C ATOM 3244 C6 G B 5 7.368 7.303 1.384 1.00 0.00 C ATOM 3245 O6 G B 5 7.816 6.219 1.770 1.00 0.00 O ATOM 3246 N1 G B 5 6.382 7.945 2.129 1.00 0.00 N ATOM 3247 C2 G B 5 5.798 9.142 1.797 1.00 0.00 C ATOM 3248 N2 G B 5 4.864 9.598 2.644 1.00 0.00 N ATOM 3249 N3 G B 5 6.106 9.840 0.717 1.00 0.00 N ATOM 3250 C4 G B 5 7.065 9.237 -0.016 1.00 0.00 C ATOM 3251 1H5* G B 5 9.706 10.834 -5.313 1.00 0.00 H ATOM 3252 2H5* G B 5 9.433 9.693 -3.985 1.00 0.00 H ATOM 3253 H4* G B 5 7.508 11.806 -4.920 1.00 0.00 H ATOM 3254 H3* G B 5 9.744 12.247 -3.297 1.00 0.00 H ATOM 3255 H1* G B 5 6.241 11.187 -1.564 1.00 0.00 H ATOM 3256 H8 G B 5 9.099 8.933 -2.488 1.00 0.00 H ATOM 3257 H1 G B 5 6.074 7.495 2.978 1.00 0.00 H ATOM 3258 1H2 G B 5 4.396 10.473 2.456 1.00 0.00 H ATOM 3259 2H2 G B 5 4.632 9.067 3.471 1.00 0.00 H ATOM 3260 1H2* G B 5 8.973 11.889 -1.129 1.00 0.00 H ATOM 3261 2H2* G B 5 7.597 12.923 -1.442 1.00 0.00 H ATOM 3262 P G B 6 8.830 14.933 -2.894 1.00 0.00 P ATOM 3263 O1P G B 6 10.075 15.386 -3.564 1.00 0.00 O ATOM 3264 O2P G B 6 8.853 14.603 -1.446 1.00 0.00 O ATOM 3265 O5* G B 6 7.707 16.038 -3.131 1.00 0.00 O ATOM 3266 C5* G B 6 6.477 15.710 -3.777 1.00 0.00 C ATOM 3267 C4* G B 6 5.498 16.853 -3.640 1.00 0.00 C ATOM 3268 O4* G B 6 5.643 17.735 -4.770 1.00 0.00 O ATOM 3269 C3* G B 6 4.027 16.456 -3.639 1.00 0.00 C ATOM 3270 O3* G B 6 3.257 17.433 -2.931 1.00 0.00 O ATOM 3271 C2* G B 6 3.673 16.447 -5.116 1.00 0.00 C ATOM 3272 C1* G B 6 4.666 17.418 -5.753 1.00 0.00 C ATOM 3273 N9 G B 6 5.364 16.873 -6.911 1.00 0.00 N ATOM 3274 C8 G B 6 5.328 15.576 -7.360 1.00 0.00 C ATOM 3275 N7 G B 6 6.066 15.378 -8.418 1.00 0.00 N ATOM 3276 C5 G B 6 6.621 16.623 -8.687 1.00 0.00 C ATOM 3277 C6 G B 6 7.509 17.032 -9.716 1.00 0.00 C ATOM 3278 O6 G B 6 8.001 16.354 -10.626 1.00 0.00 O ATOM 3279 N1 G B 6 7.819 18.386 -9.615 1.00 0.00 N ATOM 3280 C2 G B 6 7.335 19.237 -8.651 1.00 0.00 C ATOM 3281 N2 G B 6 7.745 20.511 -8.724 1.00 0.00 N ATOM 3282 N3 G B 6 6.508 18.867 -7.688 1.00 0.00 N ATOM 3283 C4 G B 6 6.195 17.556 -7.766 1.00 0.00 C ATOM 3284 1H5* G B 6 6.050 14.817 -3.321 1.00 0.00 H ATOM 3285 2H5* G B 6 6.658 15.518 -4.835 1.00 0.00 H ATOM 3286 H4* G B 6 5.693 17.343 -2.685 1.00 0.00 H ATOM 3287 H3* G B 6 3.883 15.477 -3.181 1.00 0.00 H ATOM 3288 H1* G B 6 4.173 18.344 -6.048 1.00 0.00 H ATOM 3289 H8 G B 6 4.745 14.801 -6.886 1.00 0.00 H ATOM 3290 H1 G B 6 8.447 18.776 -10.302 1.00 0.00 H ATOM 3291 1H2 G B 6 7.422 21.184 -8.044 1.00 0.00 H ATOM 3292 2H2 G B 6 8.377 20.800 -9.457 1.00 0.00 H ATOM 3293 1H2* G B 6 3.750 15.445 -5.533 1.00 0.00 H ATOM 3294 2H2* G B 6 2.653 16.792 -5.283 1.00 0.00 H ATOM 3295 P G B 7 1.668 17.241 -2.778 1.00 0.00 P ATOM 3296 O1P G B 7 1.445 15.990 -2.011 1.00 0.00 O ATOM 3297 O2P G B 7 1.046 17.403 -4.116 1.00 0.00 O ATOM 3298 O5* G B 7 1.222 18.471 -1.868 1.00 0.00 O ATOM 3299 C5* G B 7 -0.023 19.136 -2.090 1.00 0.00 C ATOM 3300 C4* G B 7 -1.022 18.740 -1.028 1.00 0.00 C ATOM 3301 O4* G B 7 -1.227 17.317 -1.087 1.00 0.00 O ATOM 3302 C3* G B 7 -0.606 19.036 0.412 1.00 0.00 C ATOM 3303 O3* G B 7 -1.272 20.223 0.860 1.00 0.00 O ATOM 3304 C2* G B 7 -1.049 17.807 1.189 1.00 0.00 C ATOM 3305 C1* G B 7 -1.743 16.931 0.162 1.00 0.00 C ATOM 3306 N9 G B 7 -1.480 15.511 0.346 1.00 0.00 N ATOM 3307 C8 G B 7 -0.638 14.982 1.281 1.00 0.00 C ATOM 3308 N7 G B 7 -0.576 13.679 1.243 1.00 0.00 N ATOM 3309 C5 G B 7 -1.438 13.327 0.211 1.00 0.00 C ATOM 3310 C6 G B 7 -1.790 12.052 -0.301 1.00 0.00 C ATOM 3311 O6 G B 7 -1.396 10.939 0.065 1.00 0.00 O ATOM 3312 N1 G B 7 -2.701 12.155 -1.349 1.00 0.00 N ATOM 3313 C2 G B 7 -3.208 13.332 -1.840 1.00 0.00 C ATOM 3314 N2 G B 7 -4.078 13.222 -2.855 1.00 0.00 N ATOM 3315 N3 G B 7 -2.888 14.527 -1.372 1.00 0.00 N ATOM 3316 C4 G B 7 -2.005 14.451 -0.353 1.00 0.00 C ATOM 3317 1H5* G B 7 -0.415 18.860 -3.068 1.00 0.00 H ATOM 3318 2H5* G B 7 0.127 20.215 -2.056 1.00 0.00 H ATOM 3319 H4* G B 7 -1.934 19.306 -1.197 1.00 0.00 H ATOM 3320 H3* G B 7 0.466 19.183 0.493 1.00 0.00 H ATOM 3321 H1* G B 7 -2.819 17.098 0.161 1.00 0.00 H ATOM 3322 H8 G B 7 -0.092 15.593 1.983 1.00 0.00 H ATOM 3323 H1 G B 7 -3.014 11.298 -1.782 1.00 0.00 H ATOM 3324 1H2 G B 7 -4.489 14.050 -3.263 1.00 0.00 H ATOM 3325 2H2 G B 7 -4.326 12.309 -3.213 1.00 0.00 H ATOM 3326 1H2* G B 7 -0.201 17.310 1.649 1.00 0.00 H ATOM 3327 2H2* G B 7 -1.746 18.067 1.985 1.00 0.00 H ATOM 3328 P T B 8 -2.698 20.113 1.589 1.00 0.00 P ATOM 3329 O1P T B 8 -3.716 19.735 0.577 1.00 0.00 O ATOM 3330 O2P T B 8 -2.887 21.343 2.398 1.00 0.00 O ATOM 3331 O5* T B 8 -2.504 18.888 2.587 1.00 0.00 O ATOM 3332 C5* T B 8 -2.969 18.953 3.918 1.00 0.00 C ATOM 3333 C4* T B 8 -2.243 17.949 4.779 1.00 0.00 C ATOM 3334 O4* T B 8 -1.259 17.231 3.990 1.00 0.00 O ATOM 3335 C3* T B 8 -1.497 18.604 5.936 1.00 0.00 C ATOM 3336 O3* T B 8 -2.152 18.321 7.175 1.00 0.00 O ATOM 3337 C2* T B 8 -0.120 17.972 5.914 1.00 0.00 C ATOM 3338 C1* T B 8 0.043 17.363 4.540 1.00 0.00 C ATOM 3339 N1 T B 8 0.828 18.188 3.630 1.00 0.00 N ATOM 3340 C2 T B 8 2.028 17.738 3.131 1.00 0.00 C ATOM 3341 O2 T B 8 2.500 16.647 3.405 1.00 0.00 O ATOM 3342 N3 T B 8 2.659 18.620 2.292 1.00 0.00 N ATOM 3343 C4 T B 8 2.212 19.872 1.915 1.00 0.00 C ATOM 3344 O4 T B 8 2.879 20.552 1.139 1.00 0.00 O ATOM 3345 C5 T B 8 0.943 20.267 2.483 1.00 0.00 C ATOM 3346 C5M T B 8 0.364 21.592 2.113 1.00 0.00 C ATOM 3347 C6 T B 8 0.323 19.411 3.304 1.00 0.00 C ATOM 3348 1H5* T B 8 -4.035 18.740 3.950 1.00 0.00 H ATOM 3349 2H5* T B 8 -2.796 19.949 4.310 1.00 0.00 H ATOM 3350 H4* T B 8 -2.998 17.301 5.224 1.00 0.00 H ATOM 3351 H3* T B 8 -1.448 19.680 5.804 1.00 0.00 H ATOM 3352 1H2* T B 8 0.643 18.704 6.129 1.00 0.00 H ATOM 3353 2H2* T B 8 -0.040 17.194 6.647 1.00 0.00 H ATOM 3354 H1* T B 8 0.501 16.373 4.598 1.00 0.00 H ATOM 3355 H3 T B 8 3.548 18.324 1.912 1.00 0.00 H ATOM 3356 1H5M T B 8 0.791 22.368 2.747 1.00 0.00 H ATOM 3357 2H5M T B 8 0.591 21.807 1.069 1.00 0.00 H ATOM 3358 3H5M T B 8 -0.717 21.563 2.251 1.00 0.00 H ATOM 3359 H6 T B 8 -0.634 19.691 3.740 1.00 0.00 H ATOM 3360 P G B 9 -1.873 19.254 8.454 1.00 0.00 P ATOM 3361 O1P G B 9 -1.243 20.508 7.961 1.00 0.00 O ATOM 3362 O2P G B 9 -1.178 18.442 9.486 1.00 0.00 O ATOM 3363 O5* G B 9 -3.326 19.614 8.998 1.00 0.00 O ATOM 3364 C5* G B 9 -4.062 18.684 9.792 1.00 0.00 C ATOM 3365 C4* G B 9 -5.425 18.450 9.188 1.00 0.00 C ATOM 3366 O4* G B 9 -6.017 19.731 8.864 1.00 0.00 O ATOM 3367 C3* G B 9 -5.409 17.644 7.888 1.00 0.00 C ATOM 3368 O3* G B 9 -5.984 16.349 8.094 1.00 0.00 O ATOM 3369 C2* G B 9 -6.262 18.456 6.936 1.00 0.00 C ATOM 3370 C1* G B 9 -6.096 19.863 7.459 1.00 0.00 C ATOM 3371 N9 G B 9 -4.894 20.559 7.014 1.00 0.00 N ATOM 3372 C8 G B 9 -3.846 20.013 6.327 1.00 0.00 C ATOM 3373 N7 G B 9 -2.896 20.868 6.066 1.00 0.00 N ATOM 3374 C5 G B 9 -3.351 22.059 6.614 1.00 0.00 C ATOM 3375 C6 G B 9 -2.749 23.344 6.645 1.00 0.00 C ATOM 3376 O6 G B 9 -1.658 23.698 6.181 1.00 0.00 O ATOM 3377 N1 G B 9 -3.555 24.268 7.303 1.00 0.00 N ATOM 3378 C2 G B 9 -4.781 23.992 7.859 1.00 0.00 C ATOM 3379 N2 G B 9 -5.405 25.021 8.450 1.00 0.00 N ATOM 3380 N3 G B 9 -5.352 22.798 7.836 1.00 0.00 N ATOM 3381 C4 G B 9 -4.585 21.886 7.202 1.00 0.00 C ATOM 3382 1H5* G B 9 -4.181 19.075 10.802 1.00 0.00 H ATOM 3383 2H5* G B 9 -3.525 17.736 9.837 1.00 0.00 H ATOM 3384 H4* G B 9 -6.010 17.873 9.904 1.00 0.00 H ATOM 3385 H3* G B 9 -4.400 17.531 7.514 1.00 0.00 H ATOM 3386 H1* G B 9 -6.963 20.471 7.219 1.00 0.00 H ATOM 3387 H8 G B 9 -3.815 18.981 6.028 1.00 0.00 H ATOM 3388 H1 G B 9 -3.212 25.216 7.377 1.00 0.00 H ATOM 3389 1H2 G B 9 -6.309 24.887 8.879 1.00 0.00 H ATOM 3390 2H2 G B 9 -4.970 25.933 8.462 1.00 0.00 H ATOM 3391 1H2* G B 9 -5.923 18.350 5.906 1.00 0.00 H ATOM 3392 2H2* G B 9 -7.300 18.138 6.977 1.00 0.00 H ATOM 3393 P T B 10 -7.551 16.209 8.447 1.00 0.00 P ATOM 3394 O1P T B 10 -7.775 16.775 9.801 1.00 0.00 O ATOM 3395 O2P T B 10 -7.938 14.802 8.166 1.00 0.00 O ATOM 3396 O5* T B 10 -8.291 17.143 7.388 1.00 0.00 O ATOM 3397 C5* T B 10 -8.715 16.636 6.120 1.00 0.00 C ATOM 3398 C4* T B 10 -9.545 17.671 5.396 1.00 0.00 C ATOM 3399 O4* T B 10 -10.735 17.941 6.175 1.00 0.00 O ATOM 3400 C3* T B 10 -8.876 19.027 5.178 1.00 0.00 C ATOM 3401 O3* T B 10 -8.276 19.092 3.880 1.00 0.00 O ATOM 3402 C2* T B 10 -10.032 20.000 5.274 1.00 0.00 C ATOM 3403 C1* T B 10 -10.922 19.339 6.308 1.00 0.00 C ATOM 3404 N1 T B 10 -10.610 19.708 7.688 1.00 0.00 N ATOM 3405 C2 T B 10 -11.532 19.465 8.679 1.00 0.00 C ATOM 3406 O2 T B 10 -12.609 18.931 8.472 1.00 0.00 O ATOM 3407 N3 T B 10 -11.144 19.872 9.929 1.00 0.00 N ATOM 3408 C4 T B 10 -9.954 20.484 10.271 1.00 0.00 C ATOM 3409 O4 T B 10 -9.740 20.797 11.439 1.00 0.00 O ATOM 3410 C5 T B 10 -9.037 20.702 9.175 1.00 0.00 C ATOM 3411 C5M T B 10 -7.751 21.414 9.434 1.00 0.00 C ATOM 3412 C6 T B 10 -9.403 20.298 7.953 1.00 0.00 C ATOM 3413 1H5* T B 10 -9.315 15.737 6.266 1.00 0.00 H ATOM 3414 2H5* T B 10 -7.843 16.391 5.513 1.00 0.00 H ATOM 3415 H4* T B 10 -9.765 17.281 4.410 1.00 0.00 H ATOM 3416 H3* T B 10 -8.123 19.223 5.930 1.00 0.00 H ATOM 3417 1H2* T B 10 -9.693 20.984 5.590 1.00 0.00 H ATOM 3418 2H2* T B 10 -10.529 20.121 4.316 1.00 0.00 H ATOM 3419 H1* T B 10 -11.959 19.565 6.121 1.00 0.00 H ATOM 3420 H3 T B 10 -11.800 19.707 10.679 1.00 0.00 H ATOM 3421 1H5M T B 10 -7.310 21.718 8.485 1.00 0.00 H ATOM 3422 2H5M T B 10 -7.939 22.295 10.045 1.00 0.00 H ATOM 3423 3H5M T B 10 -7.066 20.747 9.955 1.00 0.00 H ATOM 3424 H6 T B 10 -8.710 20.433 7.124 1.00 0.00 H ATOM 3425 P G B 11 -7.694 20.490 3.343 1.00 0.00 P ATOM 3426 O1P G B 11 -6.214 20.455 3.454 1.00 0.00 O ATOM 3427 O2P G B 11 -8.453 21.573 4.017 1.00 0.00 O ATOM 3428 O5* G B 11 -8.081 20.504 1.799 1.00 0.00 O ATOM 3429 C5* G B 11 -9.435 20.337 1.381 1.00 0.00 C ATOM 3430 C4* G B 11 -10.021 19.092 2.003 1.00 0.00 C ATOM 3431 O4* G B 11 -11.019 19.461 2.975 1.00 0.00 O ATOM 3432 C3* G B 11 -10.747 18.164 1.041 1.00 0.00 C ATOM 3433 O3* G B 11 -9.836 17.246 0.429 1.00 0.00 O ATOM 3434 C2* G B 11 -11.724 17.438 1.945 1.00 0.00 C ATOM 3435 C1* G B 11 -11.931 18.383 3.127 1.00 0.00 C ATOM 3436 N9 G B 11 -13.276 18.941 3.207 1.00 0.00 N ATOM 3437 C8 G B 11 -14.320 18.667 2.364 1.00 0.00 C ATOM 3438 N7 G B 11 -15.414 19.307 2.672 1.00 0.00 N ATOM 3439 C5 G B 11 -15.068 20.054 3.792 1.00 0.00 C ATOM 3440 C6 G B 11 -15.841 20.948 4.576 1.00 0.00 C ATOM 3441 O6 G B 11 -17.027 21.271 4.434 1.00 0.00 O ATOM 3442 N1 G B 11 -15.097 21.490 5.619 1.00 0.00 N ATOM 3443 C2 G B 11 -13.776 21.208 5.875 1.00 0.00 C ATOM 3444 N2 G B 11 -13.232 21.836 6.929 1.00 0.00 N ATOM 3445 N3 G B 11 -13.044 20.376 5.153 1.00 0.00 N ATOM 3446 C4 G B 11 -13.749 19.837 4.133 1.00 0.00 C ATOM 3447 1H5* G B 11 -9.477 20.246 0.296 1.00 0.00 H ATOM 3448 2H5* G B 11 -10.023 21.201 1.690 1.00 0.00 H ATOM 3449 H4* G B 11 -9.202 18.517 2.431 1.00 0.00 H ATOM 3450 H3* G B 11 -11.264 18.725 0.269 1.00 0.00 H ATOM 3451 H1* G B 11 -11.708 17.880 4.064 1.00 0.00 H ATOM 3452 H8 G B 11 -14.240 17.988 1.529 1.00 0.00 H ATOM 3453 H1 G B 11 -15.561 22.141 6.236 1.00 0.00 H ATOM 3454 1H2 G B 11 -12.265 21.674 7.173 1.00 0.00 H ATOM 3455 2H2 G B 11 -13.790 22.472 7.481 1.00 0.00 H ATOM 3456 H3T G B 11 -9.491 17.672 -0.359 1.00 0.00 H ATOM 3457 1H2* G B 11 -12.652 17.222 1.423 1.00 0.00 H ATOM 3458 2H2* G B 11 -11.317 16.491 2.290 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 5 ATOM 1 N LYS A 5 13.724 -11.895 -3.962 1.00 0.00 N ATOM 2 CA LYS A 5 14.891 -12.724 -3.542 1.00 0.00 C ATOM 3 C LYS A 5 14.902 -14.051 -4.305 1.00 0.00 C ATOM 4 O LYS A 5 14.735 -15.110 -3.734 1.00 0.00 O ATOM 5 CB LYS A 5 14.691 -12.964 -2.045 1.00 0.00 C ATOM 6 CG LYS A 5 15.588 -12.010 -1.254 1.00 0.00 C ATOM 7 CD LYS A 5 16.761 -12.788 -0.655 1.00 0.00 C ATOM 8 CE LYS A 5 17.477 -13.570 -1.763 1.00 0.00 C ATOM 9 NZ LYS A 5 17.103 -15.002 -1.556 1.00 0.00 N ATOM 10 H LYS A 5 13.747 -10.922 -3.845 1.00 0.00 H ATOM 11 HA LYS A 5 15.812 -12.187 -3.707 1.00 0.00 H ATOM 12 1HB LYS A 5 13.656 -12.784 -1.786 1.00 0.00 H ATOM 13 2HB LYS A 5 14.951 -13.983 -1.804 1.00 0.00 H ATOM 14 1HG LYS A 5 15.965 -11.242 -1.913 1.00 0.00 H ATOM 15 2HG LYS A 5 15.018 -11.554 -0.458 1.00 0.00 H ATOM 16 1HD LYS A 5 17.454 -12.096 -0.199 1.00 0.00 H ATOM 17 2HD LYS A 5 16.394 -13.473 0.093 1.00 0.00 H ATOM 18 1HE LYS A 5 17.144 -13.231 -2.733 1.00 0.00 H ATOM 19 2HE LYS A 5 18.546 -13.452 -1.670 1.00 0.00 H ATOM 20 1HZ LYS A 5 16.576 -15.107 -0.667 1.00 0.00 H ATOM 21 2HZ LYS A 5 17.967 -15.581 -1.514 1.00 0.00 H ATOM 22 3HZ LYS A 5 16.511 -15.322 -2.347 1.00 0.00 H ATOM 23 N MET A 6 15.100 -13.999 -5.594 1.00 0.00 N ATOM 24 CA MET A 6 15.128 -15.252 -6.402 1.00 0.00 C ATOM 25 C MET A 6 13.968 -16.178 -6.006 1.00 0.00 C ATOM 26 O MET A 6 12.843 -15.983 -6.421 1.00 0.00 O ATOM 27 CB MET A 6 16.477 -15.897 -6.084 1.00 0.00 C ATOM 28 CG MET A 6 17.602 -15.060 -6.697 1.00 0.00 C ATOM 29 SD MET A 6 17.369 -14.960 -8.490 1.00 0.00 S ATOM 30 CE MET A 6 16.905 -13.213 -8.565 1.00 0.00 C ATOM 31 H MET A 6 15.235 -13.132 -6.033 1.00 0.00 H ATOM 32 HA MET A 6 15.075 -15.019 -7.454 1.00 0.00 H ATOM 33 1HB MET A 6 16.608 -15.949 -5.012 1.00 0.00 H ATOM 34 2HB MET A 6 16.506 -16.893 -6.499 1.00 0.00 H ATOM 35 1HG MET A 6 17.583 -14.066 -6.275 1.00 0.00 H ATOM 36 2HG MET A 6 18.554 -15.524 -6.483 1.00 0.00 H ATOM 37 1HE MET A 6 17.198 -12.724 -7.646 1.00 0.00 H ATOM 38 2HE MET A 6 15.838 -13.127 -8.691 1.00 0.00 H ATOM 39 3HE MET A 6 17.403 -12.745 -9.403 1.00 0.00 H ATOM 40 N ALA A 7 14.229 -17.187 -5.217 1.00 0.00 N ATOM 41 CA ALA A 7 13.136 -18.120 -4.814 1.00 0.00 C ATOM 42 C ALA A 7 12.205 -17.453 -3.794 1.00 0.00 C ATOM 43 O ALA A 7 12.589 -16.543 -3.087 1.00 0.00 O ATOM 44 CB ALA A 7 13.850 -19.318 -4.189 1.00 0.00 C ATOM 45 H ALA A 7 15.141 -17.338 -4.893 1.00 0.00 H ATOM 46 HA ALA A 7 12.577 -18.438 -5.680 1.00 0.00 H ATOM 47 1HB ALA A 7 13.144 -19.899 -3.615 1.00 0.00 H ATOM 48 2HB ALA A 7 14.641 -18.970 -3.543 1.00 0.00 H ATOM 49 3HB ALA A 7 14.269 -19.935 -4.971 1.00 0.00 H ATOM 50 N ARG A 8 10.981 -17.905 -3.718 1.00 0.00 N ATOM 51 CA ARG A 8 10.015 -17.310 -2.749 1.00 0.00 C ATOM 52 C ARG A 8 10.016 -15.782 -2.858 1.00 0.00 C ATOM 53 O ARG A 8 10.602 -15.213 -3.758 1.00 0.00 O ATOM 54 CB ARG A 8 10.506 -17.749 -1.369 1.00 0.00 C ATOM 55 CG ARG A 8 9.504 -18.736 -0.767 1.00 0.00 C ATOM 56 CD ARG A 8 8.660 -18.028 0.297 1.00 0.00 C ATOM 57 NE ARG A 8 7.261 -18.467 0.031 1.00 0.00 N ATOM 58 CZ ARG A 8 6.630 -19.201 0.907 1.00 0.00 C ATOM 59 NH1 ARG A 8 6.131 -18.653 1.979 1.00 0.00 N ATOM 60 NH2 ARG A 8 6.497 -20.484 0.709 1.00 0.00 N ATOM 61 H ARG A 8 10.697 -18.641 -4.300 1.00 0.00 H ATOM 62 HA ARG A 8 9.023 -17.695 -2.926 1.00 0.00 H ATOM 63 1HB ARG A 8 11.471 -18.226 -1.465 1.00 0.00 H ATOM 64 2HB ARG A 8 10.591 -16.886 -0.726 1.00 0.00 H ATOM 65 1HG ARG A 8 8.858 -19.113 -1.547 1.00 0.00 H ATOM 66 2HG ARG A 8 10.038 -19.557 -0.312 1.00 0.00 H ATOM 67 1HD ARG A 8 8.973 -18.333 1.286 1.00 0.00 H ATOM 68 2HD ARG A 8 8.739 -16.958 0.190 1.00 0.00 H ATOM 69 HE ARG A 8 6.815 -18.202 -0.800 1.00 0.00 H ATOM 70 1HH1 ARG A 8 6.232 -17.669 2.132 1.00 0.00 H ATOM 71 2HH1 ARG A 8 5.646 -19.216 2.649 1.00 0.00 H ATOM 72 1HH2 ARG A 8 6.879 -20.906 -0.114 1.00 0.00 H ATOM 73 2HH2 ARG A 8 6.014 -21.045 1.381 1.00 0.00 H ATOM 74 N LYS A 9 9.361 -15.116 -1.946 1.00 0.00 N ATOM 75 CA LYS A 9 9.321 -13.626 -1.992 1.00 0.00 C ATOM 76 C LYS A 9 10.057 -13.033 -0.789 1.00 0.00 C ATOM 77 O LYS A 9 10.932 -13.653 -0.218 1.00 0.00 O ATOM 78 CB LYS A 9 7.847 -13.271 -1.946 1.00 0.00 C ATOM 79 CG LYS A 9 7.317 -13.531 -0.548 1.00 0.00 C ATOM 80 CD LYS A 9 6.114 -14.457 -0.646 1.00 0.00 C ATOM 81 CE LYS A 9 5.206 -14.252 0.569 1.00 0.00 C ATOM 82 NZ LYS A 9 4.195 -15.345 0.493 1.00 0.00 N ATOM 83 H LYS A 9 8.895 -15.596 -1.230 1.00 0.00 H ATOM 84 HA LYS A 9 9.742 -13.270 -2.904 1.00 0.00 H ATOM 85 1HB LYS A 9 7.717 -12.227 -2.195 1.00 0.00 H ATOM 86 2HB LYS A 9 7.306 -13.881 -2.654 1.00 0.00 H ATOM 87 1HG LYS A 9 8.088 -13.996 0.051 1.00 0.00 H ATOM 88 2HG LYS A 9 7.024 -12.600 -0.102 1.00 0.00 H ATOM 89 1HD LYS A 9 5.571 -14.234 -1.553 1.00 0.00 H ATOM 90 2HD LYS A 9 6.455 -15.480 -0.676 1.00 0.00 H ATOM 91 1HE LYS A 9 5.780 -14.331 1.481 1.00 0.00 H ATOM 92 2HE LYS A 9 4.716 -13.291 0.514 1.00 0.00 H ATOM 93 1HZ LYS A 9 3.308 -14.970 0.098 1.00 0.00 H ATOM 94 2HZ LYS A 9 4.018 -15.720 1.449 1.00 0.00 H ATOM 95 3HZ LYS A 9 4.549 -16.106 -0.118 1.00 0.00 H ATOM 96 N ASP A 10 9.707 -11.839 -0.394 1.00 0.00 N ATOM 97 CA ASP A 10 10.374 -11.210 0.767 1.00 0.00 C ATOM 98 C ASP A 10 9.593 -11.560 2.043 1.00 0.00 C ATOM 99 O ASP A 10 8.753 -12.437 2.032 1.00 0.00 O ATOM 100 CB ASP A 10 10.334 -9.697 0.477 1.00 0.00 C ATOM 101 CG ASP A 10 10.428 -9.433 -1.030 1.00 0.00 C ATOM 102 OD1 ASP A 10 11.511 -9.587 -1.572 1.00 0.00 O ATOM 103 OD2 ASP A 10 9.417 -9.079 -1.615 1.00 0.00 O ATOM 104 H ASP A 10 9.002 -11.352 -0.856 1.00 0.00 H ATOM 105 HA ASP A 10 11.396 -11.546 0.845 1.00 0.00 H ATOM 106 1HB ASP A 10 9.412 -9.283 0.855 1.00 0.00 H ATOM 107 2HB ASP A 10 11.168 -9.219 0.967 1.00 0.00 H ATOM 108 N PRO A 11 9.904 -10.868 3.101 1.00 0.00 N ATOM 109 CA PRO A 11 9.237 -11.107 4.400 1.00 0.00 C ATOM 110 C PRO A 11 7.907 -10.350 4.466 1.00 0.00 C ATOM 111 O PRO A 11 7.339 -9.986 3.456 1.00 0.00 O ATOM 112 CB PRO A 11 10.234 -10.549 5.410 1.00 0.00 C ATOM 113 CG PRO A 11 11.038 -9.526 4.660 1.00 0.00 C ATOM 114 CD PRO A 11 10.895 -9.807 3.183 1.00 0.00 C ATOM 115 HA PRO A 11 9.089 -12.162 4.568 1.00 0.00 H ATOM 116 1HB PRO A 11 9.708 -10.087 6.234 1.00 0.00 H ATOM 117 2HB PRO A 11 10.880 -11.334 5.768 1.00 0.00 H ATOM 118 1HG PRO A 11 10.666 -8.534 4.883 1.00 0.00 H ATOM 119 2HG PRO A 11 12.077 -9.599 4.943 1.00 0.00 H ATOM 120 1HD PRO A 11 10.541 -8.929 2.662 1.00 0.00 H ATOM 121 2HD PRO A 11 11.829 -10.145 2.762 1.00 0.00 H ATOM 122 N THR A 12 7.406 -10.107 5.648 1.00 0.00 N ATOM 123 CA THR A 12 6.114 -9.372 5.774 1.00 0.00 C ATOM 124 C THR A 12 6.023 -8.681 7.136 1.00 0.00 C ATOM 125 O THR A 12 6.241 -9.286 8.167 1.00 0.00 O ATOM 126 CB THR A 12 5.030 -10.441 5.658 1.00 0.00 C ATOM 127 OG1 THR A 12 5.555 -11.577 4.985 1.00 0.00 O ATOM 128 CG2 THR A 12 3.836 -9.886 4.877 1.00 0.00 C ATOM 129 H THR A 12 7.879 -10.408 6.452 1.00 0.00 H ATOM 130 HA THR A 12 6.010 -8.653 4.978 1.00 0.00 H ATOM 131 HB THR A 12 4.704 -10.724 6.646 1.00 0.00 H ATOM 132 HG1 THR A 12 5.071 -12.349 5.285 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.793 -10.353 3.905 1.00 0.00 H ATOM 134 2HG2 THR A 12 3.948 -8.818 4.760 1.00 0.00 H ATOM 135 3HG2 THR A 12 2.924 -10.095 5.420 1.00 0.00 H ATOM 136 N ILE A 13 5.692 -7.421 7.147 1.00 0.00 N ATOM 137 CA ILE A 13 5.575 -6.688 8.437 1.00 0.00 C ATOM 138 C ILE A 13 4.343 -5.782 8.401 1.00 0.00 C ATOM 139 O ILE A 13 3.409 -6.025 7.664 1.00 0.00 O ATOM 140 CB ILE A 13 6.854 -5.862 8.533 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.083 -5.122 7.216 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.041 -6.787 8.809 1.00 0.00 C ATOM 143 CD1 ILE A 13 8.367 -4.296 7.312 1.00 0.00 C ATOM 144 H ILE A 13 5.514 -6.954 6.305 1.00 0.00 H ATOM 145 HA ILE A 13 5.516 -7.381 9.262 1.00 0.00 H ATOM 146 HB ILE A 13 6.759 -5.150 9.337 1.00 0.00 H ATOM 147 1HG1 ILE A 13 7.173 -5.839 6.411 1.00 0.00 H ATOM 148 2HG1 ILE A 13 6.248 -4.465 7.022 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.159 -7.476 7.985 1.00 0.00 H ATOM 150 2HG2 ILE A 13 7.862 -7.341 9.718 1.00 0.00 H ATOM 151 3HG2 ILE A 13 8.939 -6.198 8.917 1.00 0.00 H ATOM 152 1HD1 ILE A 13 8.176 -3.292 6.961 1.00 0.00 H ATOM 153 2HD1 ILE A 13 9.135 -4.750 6.703 1.00 0.00 H ATOM 154 3HD1 ILE A 13 8.696 -4.263 8.340 1.00 0.00 H ATOM 155 N GLU A 14 4.324 -4.741 9.185 1.00 0.00 N ATOM 156 CA GLU A 14 3.139 -3.834 9.177 1.00 0.00 C ATOM 157 C GLU A 14 3.323 -2.721 10.204 1.00 0.00 C ATOM 158 O GLU A 14 2.821 -2.795 11.306 1.00 0.00 O ATOM 159 CB GLU A 14 1.958 -4.726 9.559 1.00 0.00 C ATOM 160 CG GLU A 14 0.898 -4.673 8.457 1.00 0.00 C ATOM 161 CD GLU A 14 0.043 -5.938 8.511 1.00 0.00 C ATOM 162 OE1 GLU A 14 0.455 -6.881 9.167 1.00 0.00 O ATOM 163 OE2 GLU A 14 -1.010 -5.943 7.896 1.00 0.00 O ATOM 164 H GLU A 14 5.085 -4.552 9.779 1.00 0.00 H ATOM 165 HA GLU A 14 2.988 -3.422 8.192 1.00 0.00 H ATOM 166 1HB GLU A 14 2.299 -5.743 9.682 1.00 0.00 H ATOM 167 2HB GLU A 14 1.527 -4.376 10.486 1.00 0.00 H ATOM 168 1HG GLU A 14 0.272 -3.804 8.603 1.00 0.00 H ATOM 169 2HG GLU A 14 1.385 -4.610 7.495 1.00 0.00 H ATOM 170 N PHE A 15 4.045 -1.691 9.853 1.00 0.00 N ATOM 171 CA PHE A 15 4.270 -0.576 10.815 1.00 0.00 C ATOM 172 C PHE A 15 4.855 -1.132 12.113 1.00 0.00 C ATOM 173 O PHE A 15 6.054 -1.160 12.299 1.00 0.00 O ATOM 174 CB PHE A 15 2.889 0.031 11.051 1.00 0.00 C ATOM 175 CG PHE A 15 2.725 1.252 10.177 1.00 0.00 C ATOM 176 CD1 PHE A 15 1.894 2.297 10.588 1.00 0.00 C ATOM 177 CD2 PHE A 15 3.410 1.340 8.958 1.00 0.00 C ATOM 178 CE1 PHE A 15 1.745 3.431 9.781 1.00 0.00 C ATOM 179 CE2 PHE A 15 3.260 2.473 8.152 1.00 0.00 C ATOM 180 CZ PHE A 15 2.427 3.520 8.565 1.00 0.00 C ATOM 181 H PHE A 15 4.443 -1.655 8.958 1.00 0.00 H ATOM 182 HA PHE A 15 4.930 0.162 10.387 1.00 0.00 H ATOM 183 1HB PHE A 15 2.129 -0.695 10.803 1.00 0.00 H ATOM 184 2HB PHE A 15 2.794 0.316 12.087 1.00 0.00 H ATOM 185 HD1 PHE A 15 1.367 2.230 11.528 1.00 0.00 H ATOM 186 HD2 PHE A 15 4.052 0.532 8.639 1.00 0.00 H ATOM 187 HE1 PHE A 15 1.103 4.237 10.097 1.00 0.00 H ATOM 188 HE2 PHE A 15 3.788 2.542 7.211 1.00 0.00 H ATOM 189 HZ PHE A 15 2.312 4.397 7.946 1.00 0.00 H ATOM 190 N CYS A 16 4.026 -1.595 13.006 1.00 0.00 N ATOM 191 CA CYS A 16 4.558 -2.168 14.273 1.00 0.00 C ATOM 192 C CYS A 16 5.540 -3.294 13.939 1.00 0.00 C ATOM 193 O CYS A 16 6.358 -3.684 14.748 1.00 0.00 O ATOM 194 CB CYS A 16 3.334 -2.718 15.009 1.00 0.00 C ATOM 195 SG CYS A 16 3.367 -2.167 16.733 1.00 0.00 S ATOM 196 H CYS A 16 3.061 -1.582 12.839 1.00 0.00 H ATOM 197 HA CYS A 16 5.038 -1.404 14.865 1.00 0.00 H ATOM 198 1HB CYS A 16 2.435 -2.357 14.534 1.00 0.00 H ATOM 199 2HB CYS A 16 3.349 -3.798 14.976 1.00 0.00 H ATOM 200 HG CYS A 16 4.045 -1.492 16.816 1.00 0.00 H ATOM 201 N GLN A 17 5.459 -3.818 12.743 1.00 0.00 N ATOM 202 CA GLN A 17 6.378 -4.920 12.339 1.00 0.00 C ATOM 203 C GLN A 17 7.473 -4.402 11.397 1.00 0.00 C ATOM 204 O GLN A 17 8.202 -5.172 10.805 1.00 0.00 O ATOM 205 CB GLN A 17 5.478 -5.936 11.637 1.00 0.00 C ATOM 206 CG GLN A 17 5.105 -7.038 12.625 1.00 0.00 C ATOM 207 CD GLN A 17 4.115 -8.002 11.970 1.00 0.00 C ATOM 208 OE1 GLN A 17 3.423 -7.640 11.040 1.00 0.00 O ATOM 209 NE2 GLN A 17 4.016 -9.223 12.420 1.00 0.00 N ATOM 210 H GLN A 17 4.788 -3.490 12.111 1.00 0.00 H ATOM 211 HA GLN A 17 6.820 -5.370 13.202 1.00 0.00 H ATOM 212 1HB GLN A 17 4.578 -5.446 11.294 1.00 0.00 H ATOM 213 2HB GLN A 17 6.000 -6.368 10.797 1.00 0.00 H ATOM 214 1HG GLN A 17 5.995 -7.576 12.917 1.00 0.00 H ATOM 215 2HG GLN A 17 4.649 -6.594 13.497 1.00 0.00 H ATOM 216 1HE2 GLN A 17 4.575 -9.515 13.170 1.00 0.00 H ATOM 217 2HE2 GLN A 17 3.386 -9.848 12.006 1.00 0.00 H ATOM 218 N LEU A 18 7.593 -3.106 11.256 1.00 0.00 N ATOM 219 CA LEU A 18 8.628 -2.524 10.364 1.00 0.00 C ATOM 220 C LEU A 18 10.028 -3.057 10.673 1.00 0.00 C ATOM 221 O LEU A 18 10.205 -4.147 11.175 1.00 0.00 O ATOM 222 CB LEU A 18 8.549 -1.046 10.704 1.00 0.00 C ATOM 223 CG LEU A 18 7.807 -0.278 9.618 1.00 0.00 C ATOM 224 CD1 LEU A 18 8.793 0.184 8.543 1.00 0.00 C ATOM 225 CD2 LEU A 18 6.716 -1.140 8.972 1.00 0.00 C ATOM 226 H LEU A 18 6.992 -2.495 11.737 1.00 0.00 H ATOM 227 HA LEU A 18 8.379 -2.680 9.329 1.00 0.00 H ATOM 228 1HB LEU A 18 8.022 -0.928 11.639 1.00 0.00 H ATOM 229 2HB LEU A 18 9.538 -0.646 10.812 1.00 0.00 H ATOM 230 HG LEU A 18 7.357 0.573 10.078 1.00 0.00 H ATOM 231 1HD1 LEU A 18 9.630 0.681 9.010 1.00 0.00 H ATOM 232 2HD1 LEU A 18 8.297 0.867 7.871 1.00 0.00 H ATOM 233 3HD1 LEU A 18 9.147 -0.673 7.988 1.00 0.00 H ATOM 234 1HD2 LEU A 18 7.146 -1.734 8.177 1.00 0.00 H ATOM 235 2HD2 LEU A 18 5.949 -0.499 8.565 1.00 0.00 H ATOM 236 3HD2 LEU A 18 6.283 -1.794 9.714 1.00 0.00 H ATOM 237 N GLY A 19 11.028 -2.274 10.377 1.00 0.00 N ATOM 238 CA GLY A 19 12.425 -2.723 10.654 1.00 0.00 C ATOM 239 C GLY A 19 13.438 -1.941 9.814 1.00 0.00 C ATOM 240 O GLY A 19 14.631 -2.056 10.013 1.00 0.00 O ATOM 241 H GLY A 19 10.854 -1.392 9.981 1.00 0.00 H ATOM 242 1HA GLY A 19 12.640 -2.561 11.693 1.00 0.00 H ATOM 243 2HA GLY A 19 12.513 -3.773 10.429 1.00 0.00 H ATOM 244 N LEU A 20 12.986 -1.156 8.880 1.00 0.00 N ATOM 245 CA LEU A 20 13.931 -0.376 8.037 1.00 0.00 C ATOM 246 C LEU A 20 14.939 0.365 8.917 1.00 0.00 C ATOM 247 O LEU A 20 14.956 0.225 10.123 1.00 0.00 O ATOM 248 CB LEU A 20 13.037 0.648 7.328 1.00 0.00 C ATOM 249 CG LEU A 20 13.411 0.899 5.852 1.00 0.00 C ATOM 250 CD1 LEU A 20 13.899 2.338 5.692 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.500 -0.048 5.339 1.00 0.00 C ATOM 252 H LEU A 20 12.030 -1.080 8.726 1.00 0.00 H ATOM 253 HA LEU A 20 14.419 -1.020 7.337 1.00 0.00 H ATOM 254 1HB LEU A 20 12.018 0.304 7.369 1.00 0.00 H ATOM 255 2HB LEU A 20 13.108 1.583 7.863 1.00 0.00 H ATOM 256 HG LEU A 20 12.522 0.767 5.261 1.00 0.00 H ATOM 257 1HD1 LEU A 20 13.573 2.927 6.536 1.00 0.00 H ATOM 258 2HD1 LEU A 20 13.493 2.757 4.783 1.00 0.00 H ATOM 259 3HD1 LEU A 20 14.978 2.350 5.640 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.861 0.311 4.385 1.00 0.00 H ATOM 261 2HD2 LEU A 20 14.089 -1.038 5.217 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.314 -0.077 6.040 1.00 0.00 H ATOM 263 N ASP A 21 15.758 1.175 8.315 1.00 0.00 N ATOM 264 CA ASP A 21 16.753 1.961 9.100 1.00 0.00 C ATOM 265 C ASP A 21 17.295 3.103 8.237 1.00 0.00 C ATOM 266 O ASP A 21 17.059 3.159 7.047 1.00 0.00 O ATOM 267 CB ASP A 21 17.861 0.972 9.464 1.00 0.00 C ATOM 268 CG ASP A 21 17.751 0.607 10.946 1.00 0.00 C ATOM 269 OD1 ASP A 21 17.279 -0.480 11.233 1.00 0.00 O ATOM 270 OD2 ASP A 21 18.140 1.421 11.766 1.00 0.00 O ATOM 271 H ASP A 21 15.705 1.283 7.342 1.00 0.00 H ATOM 272 HA ASP A 21 16.297 2.352 9.997 1.00 0.00 H ATOM 273 1HB ASP A 21 17.759 0.079 8.865 1.00 0.00 H ATOM 274 2HB ASP A 21 18.823 1.423 9.277 1.00 0.00 H ATOM 275 N THR A 22 18.008 4.020 8.827 1.00 0.00 N ATOM 276 CA THR A 22 18.551 5.161 8.037 1.00 0.00 C ATOM 277 C THR A 22 19.282 4.663 6.800 1.00 0.00 C ATOM 278 O THR A 22 18.746 4.625 5.710 1.00 0.00 O ATOM 279 CB THR A 22 19.520 5.873 8.983 1.00 0.00 C ATOM 280 OG1 THR A 22 18.787 6.527 10.009 1.00 0.00 O ATOM 281 CG2 THR A 22 20.336 6.901 8.198 1.00 0.00 C ATOM 282 H THR A 22 18.182 3.963 9.789 1.00 0.00 H ATOM 283 HA THR A 22 17.771 5.822 7.753 1.00 0.00 H ATOM 284 HB THR A 22 20.189 5.149 9.423 1.00 0.00 H ATOM 285 HG1 THR A 22 17.889 6.662 9.696 1.00 0.00 H ATOM 286 1HG2 THR A 22 19.760 7.252 7.356 1.00 0.00 H ATOM 287 2HG2 THR A 22 21.248 6.441 7.843 1.00 0.00 H ATOM 288 3HG2 THR A 22 20.581 7.734 8.840 1.00 0.00 H ATOM 289 N PHE A 23 20.503 4.290 6.974 1.00 0.00 N ATOM 290 CA PHE A 23 21.318 3.789 5.832 1.00 0.00 C ATOM 291 C PHE A 23 20.687 2.542 5.215 1.00 0.00 C ATOM 292 O PHE A 23 21.117 2.059 4.185 1.00 0.00 O ATOM 293 CB PHE A 23 22.662 3.434 6.452 1.00 0.00 C ATOM 294 CG PHE A 23 23.781 3.896 5.551 1.00 0.00 C ATOM 295 CD1 PHE A 23 24.599 2.958 4.909 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.003 5.265 5.359 1.00 0.00 C ATOM 297 CE1 PHE A 23 25.638 3.390 4.076 1.00 0.00 C ATOM 298 CE2 PHE A 23 25.041 5.697 4.526 1.00 0.00 C ATOM 299 CZ PHE A 23 25.859 4.759 3.884 1.00 0.00 C ATOM 300 H PHE A 23 20.891 4.345 7.867 1.00 0.00 H ATOM 301 HA PHE A 23 21.438 4.552 5.093 1.00 0.00 H ATOM 302 1HB PHE A 23 22.751 3.917 7.415 1.00 0.00 H ATOM 303 2HB PHE A 23 22.715 2.365 6.581 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.429 1.902 5.056 1.00 0.00 H ATOM 305 HD2 PHE A 23 23.373 5.988 5.855 1.00 0.00 H ATOM 306 HE1 PHE A 23 26.269 2.667 3.581 1.00 0.00 H ATOM 307 HE2 PHE A 23 25.212 6.753 4.379 1.00 0.00 H ATOM 308 HZ PHE A 23 26.660 5.092 3.242 1.00 0.00 H ATOM 309 N GLU A 24 19.687 2.010 5.841 1.00 0.00 N ATOM 310 CA GLU A 24 19.038 0.800 5.318 1.00 0.00 C ATOM 311 C GLU A 24 18.402 1.058 3.970 1.00 0.00 C ATOM 312 O GLU A 24 18.795 1.939 3.235 1.00 0.00 O ATOM 313 CB GLU A 24 17.956 0.473 6.337 1.00 0.00 C ATOM 314 CG GLU A 24 18.142 -0.962 6.816 1.00 0.00 C ATOM 315 CD GLU A 24 18.169 -1.933 5.632 1.00 0.00 C ATOM 316 OE1 GLU A 24 17.124 -2.471 5.310 1.00 0.00 O ATOM 317 OE2 GLU A 24 19.235 -2.120 5.069 1.00 0.00 O ATOM 318 H GLU A 24 19.364 2.397 6.663 1.00 0.00 H ATOM 319 HA GLU A 24 19.741 -0.014 5.259 1.00 0.00 H ATOM 320 1HB GLU A 24 18.037 1.149 7.174 1.00 0.00 H ATOM 321 2HB GLU A 24 16.984 0.582 5.886 1.00 0.00 H ATOM 322 1HG GLU A 24 19.073 -1.021 7.329 1.00 0.00 H ATOM 323 2HG GLU A 24 17.338 -1.228 7.484 1.00 0.00 H ATOM 324 N THR A 25 17.410 0.260 3.697 1.00 0.00 N ATOM 325 CA THR A 25 16.603 0.302 2.421 1.00 0.00 C ATOM 326 C THR A 25 16.436 -1.124 1.881 1.00 0.00 C ATOM 327 O THR A 25 17.369 -1.712 1.374 1.00 0.00 O ATOM 328 CB THR A 25 17.392 1.138 1.411 1.00 0.00 C ATOM 329 OG1 THR A 25 17.206 2.518 1.692 1.00 0.00 O ATOM 330 CG2 THR A 25 16.910 0.840 -0.011 1.00 0.00 C ATOM 331 H THR A 25 17.187 -0.398 4.372 1.00 0.00 H ATOM 332 HA THR A 25 15.638 0.750 2.602 1.00 0.00 H ATOM 333 HB THR A 25 18.435 0.887 1.496 1.00 0.00 H ATOM 334 HG1 THR A 25 17.953 2.998 1.328 1.00 0.00 H ATOM 335 1HG2 THR A 25 15.910 0.428 0.025 1.00 0.00 H ATOM 336 2HG2 THR A 25 17.575 0.126 -0.475 1.00 0.00 H ATOM 337 3HG2 THR A 25 16.903 1.753 -0.588 1.00 0.00 H ATOM 338 N LYS A 26 15.259 -1.684 1.970 1.00 0.00 N ATOM 339 CA LYS A 26 15.065 -3.065 1.440 1.00 0.00 C ATOM 340 C LYS A 26 13.667 -3.234 0.860 1.00 0.00 C ATOM 341 O LYS A 26 12.984 -2.281 0.542 1.00 0.00 O ATOM 342 CB LYS A 26 15.247 -4.007 2.626 1.00 0.00 C ATOM 343 CG LYS A 26 14.219 -3.681 3.706 1.00 0.00 C ATOM 344 CD LYS A 26 14.650 -4.321 5.026 1.00 0.00 C ATOM 345 CE LYS A 26 14.483 -3.309 6.161 1.00 0.00 C ATOM 346 NZ LYS A 26 14.823 -4.062 7.402 1.00 0.00 N ATOM 347 H LYS A 26 14.510 -1.197 2.373 1.00 0.00 H ATOM 348 HA LYS A 26 15.804 -3.283 0.693 1.00 0.00 H ATOM 349 1HB LYS A 26 15.111 -5.028 2.299 1.00 0.00 H ATOM 350 2HB LYS A 26 16.234 -3.894 3.023 1.00 0.00 H ATOM 351 1HG LYS A 26 14.153 -2.610 3.827 1.00 0.00 H ATOM 352 2HG LYS A 26 13.256 -4.071 3.416 1.00 0.00 H ATOM 353 1HD LYS A 26 14.037 -5.189 5.221 1.00 0.00 H ATOM 354 2HD LYS A 26 15.686 -4.618 4.960 1.00 0.00 H ATOM 355 1HE LYS A 26 15.161 -2.478 6.025 1.00 0.00 H ATOM 356 2HE LYS A 26 13.463 -2.962 6.208 1.00 0.00 H ATOM 357 1HZ LYS A 26 14.833 -3.409 8.211 1.00 0.00 H ATOM 358 2HZ LYS A 26 15.762 -4.499 7.296 1.00 0.00 H ATOM 359 3HZ LYS A 26 14.111 -4.801 7.565 1.00 0.00 H ATOM 360 N TYR A 27 13.245 -4.457 0.731 1.00 0.00 N ATOM 361 CA TYR A 27 11.890 -4.735 0.174 1.00 0.00 C ATOM 362 C TYR A 27 11.048 -5.477 1.213 1.00 0.00 C ATOM 363 O TYR A 27 11.538 -6.332 1.923 1.00 0.00 O ATOM 364 CB TYR A 27 12.126 -5.623 -1.051 1.00 0.00 C ATOM 365 CG TYR A 27 13.278 -5.082 -1.866 1.00 0.00 C ATOM 366 CD1 TYR A 27 13.506 -3.703 -1.926 1.00 0.00 C ATOM 367 CD2 TYR A 27 14.118 -5.962 -2.562 1.00 0.00 C ATOM 368 CE1 TYR A 27 14.574 -3.202 -2.679 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.186 -5.459 -3.317 1.00 0.00 C ATOM 370 CZ TYR A 27 15.413 -4.080 -3.374 1.00 0.00 C ATOM 371 OH TYR A 27 16.467 -3.585 -4.115 1.00 0.00 O ATOM 372 H TYR A 27 13.826 -5.197 1.011 1.00 0.00 H ATOM 373 HA TYR A 27 11.406 -3.817 -0.120 1.00 0.00 H ATOM 374 1HB TYR A 27 12.355 -6.627 -0.729 1.00 0.00 H ATOM 375 2HB TYR A 27 11.235 -5.637 -1.661 1.00 0.00 H ATOM 376 HD1 TYR A 27 12.859 -3.026 -1.392 1.00 0.00 H ATOM 377 HD2 TYR A 27 13.941 -7.026 -2.516 1.00 0.00 H ATOM 378 HE1 TYR A 27 14.749 -2.138 -2.725 1.00 0.00 H ATOM 379 HE2 TYR A 27 15.834 -6.135 -3.856 1.00 0.00 H ATOM 380 HH TYR A 27 17.115 -3.226 -3.505 1.00 0.00 H ATOM 381 N ILE A 28 9.786 -5.159 1.315 1.00 0.00 N ATOM 382 CA ILE A 28 8.932 -5.852 2.318 1.00 0.00 C ATOM 383 C ILE A 28 7.461 -5.825 1.882 1.00 0.00 C ATOM 384 O ILE A 28 7.045 -4.977 1.118 1.00 0.00 O ATOM 385 CB ILE A 28 9.129 -5.050 3.604 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.726 -3.595 3.360 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.601 -5.104 4.020 1.00 0.00 C ATOM 388 CD1 ILE A 28 7.631 -3.199 4.349 1.00 0.00 C ATOM 389 H ILE A 28 9.405 -4.463 0.740 1.00 0.00 H ATOM 390 HA ILE A 28 9.266 -6.867 2.461 1.00 0.00 H ATOM 391 HB ILE A 28 8.516 -5.471 4.388 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.585 -2.955 3.496 1.00 0.00 H ATOM 393 2HG1 ILE A 28 8.353 -3.489 2.353 1.00 0.00 H ATOM 394 1HG2 ILE A 28 10.964 -6.116 3.928 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.699 -4.779 5.045 1.00 0.00 H ATOM 396 3HG2 ILE A 28 11.180 -4.454 3.379 1.00 0.00 H ATOM 397 1HD1 ILE A 28 6.731 -2.951 3.808 1.00 0.00 H ATOM 398 2HD1 ILE A 28 7.956 -2.343 4.921 1.00 0.00 H ATOM 399 3HD1 ILE A 28 7.435 -4.025 5.016 1.00 0.00 H ATOM 400 N THR A 29 6.673 -6.748 2.367 1.00 0.00 N ATOM 401 CA THR A 29 5.228 -6.781 1.992 1.00 0.00 C ATOM 402 C THR A 29 4.402 -6.064 3.057 1.00 0.00 C ATOM 403 O THR A 29 4.703 -6.123 4.233 1.00 0.00 O ATOM 404 CB THR A 29 4.867 -8.265 1.950 1.00 0.00 C ATOM 405 OG1 THR A 29 5.715 -8.931 1.025 1.00 0.00 O ATOM 406 CG2 THR A 29 3.412 -8.423 1.516 1.00 0.00 C ATOM 407 H THR A 29 7.032 -7.420 2.985 1.00 0.00 H ATOM 408 HA THR A 29 5.067 -6.332 1.023 1.00 0.00 H ATOM 409 HB THR A 29 4.995 -8.695 2.933 1.00 0.00 H ATOM 410 HG1 THR A 29 6.415 -9.361 1.521 1.00 0.00 H ATOM 411 1HG2 THR A 29 2.768 -7.941 2.236 1.00 0.00 H ATOM 412 2HG2 THR A 29 3.166 -9.473 1.458 1.00 0.00 H ATOM 413 3HG2 THR A 29 3.274 -7.966 0.547 1.00 0.00 H ATOM 414 N MET A 30 3.363 -5.386 2.662 1.00 0.00 N ATOM 415 CA MET A 30 2.529 -4.670 3.661 1.00 0.00 C ATOM 416 C MET A 30 1.047 -4.777 3.290 1.00 0.00 C ATOM 417 O MET A 30 0.664 -4.602 2.150 1.00 0.00 O ATOM 418 CB MET A 30 3.014 -3.215 3.595 1.00 0.00 C ATOM 419 CG MET A 30 1.913 -2.268 4.082 1.00 0.00 C ATOM 420 SD MET A 30 1.580 -2.580 5.833 1.00 0.00 S ATOM 421 CE MET A 30 3.082 -1.811 6.487 1.00 0.00 C ATOM 422 H MET A 30 3.132 -5.346 1.711 1.00 0.00 H ATOM 423 HA MET A 30 2.700 -5.069 4.648 1.00 0.00 H ATOM 424 1HB MET A 30 3.886 -3.101 4.222 1.00 0.00 H ATOM 425 2HB MET A 30 3.270 -2.970 2.575 1.00 0.00 H ATOM 426 1HG MET A 30 2.235 -1.246 3.954 1.00 0.00 H ATOM 427 2HG MET A 30 1.014 -2.438 3.509 1.00 0.00 H ATOM 428 1HE MET A 30 3.927 -2.459 6.301 1.00 0.00 H ATOM 429 2HE MET A 30 2.976 -1.656 7.549 1.00 0.00 H ATOM 430 3HE MET A 30 3.238 -0.857 6.001 1.00 0.00 H ATOM 431 N PHE A 31 0.212 -5.045 4.254 1.00 0.00 N ATOM 432 CA PHE A 31 -1.249 -5.148 3.980 1.00 0.00 C ATOM 433 C PHE A 31 -1.938 -3.875 4.481 1.00 0.00 C ATOM 434 O PHE A 31 -1.385 -3.137 5.270 1.00 0.00 O ATOM 435 CB PHE A 31 -1.721 -6.359 4.789 1.00 0.00 C ATOM 436 CG PHE A 31 -2.097 -7.489 3.860 1.00 0.00 C ATOM 437 CD1 PHE A 31 -3.127 -7.321 2.926 1.00 0.00 C ATOM 438 CD2 PHE A 31 -1.421 -8.712 3.943 1.00 0.00 C ATOM 439 CE1 PHE A 31 -3.481 -8.376 2.077 1.00 0.00 C ATOM 440 CE2 PHE A 31 -1.774 -9.766 3.094 1.00 0.00 C ATOM 441 CZ PHE A 31 -2.804 -9.599 2.161 1.00 0.00 C ATOM 442 H PHE A 31 0.547 -5.170 5.167 1.00 0.00 H ATOM 443 HA PHE A 31 -1.431 -5.299 2.927 1.00 0.00 H ATOM 444 1HB PHE A 31 -0.927 -6.684 5.445 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.582 -6.080 5.379 1.00 0.00 H ATOM 446 HD1 PHE A 31 -3.648 -6.377 2.860 1.00 0.00 H ATOM 447 HD2 PHE A 31 -0.626 -8.840 4.663 1.00 0.00 H ATOM 448 HE1 PHE A 31 -4.275 -8.247 1.357 1.00 0.00 H ATOM 449 HE2 PHE A 31 -1.252 -10.709 3.158 1.00 0.00 H ATOM 450 HZ PHE A 31 -3.076 -10.414 1.505 1.00 0.00 H ATOM 451 N GLY A 32 -3.137 -3.604 4.044 1.00 0.00 N ATOM 452 CA GLY A 32 -3.821 -2.372 4.529 1.00 0.00 C ATOM 453 C GLY A 32 -5.017 -2.040 3.640 1.00 0.00 C ATOM 454 O GLY A 32 -5.119 -2.493 2.517 1.00 0.00 O ATOM 455 H GLY A 32 -3.583 -4.204 3.410 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.161 -2.529 5.543 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.125 -1.546 4.509 1.00 0.00 H ATOM 458 N MET A 33 -5.919 -1.243 4.143 1.00 0.00 N ATOM 459 CA MET A 33 -7.114 -0.857 3.342 1.00 0.00 C ATOM 460 C MET A 33 -6.853 0.484 2.658 1.00 0.00 C ATOM 461 O MET A 33 -6.478 1.450 3.292 1.00 0.00 O ATOM 462 CB MET A 33 -8.247 -0.732 4.370 1.00 0.00 C ATOM 463 CG MET A 33 -9.378 0.158 3.831 1.00 0.00 C ATOM 464 SD MET A 33 -10.383 0.762 5.213 1.00 0.00 S ATOM 465 CE MET A 33 -10.357 2.523 4.779 1.00 0.00 C ATOM 466 H MET A 33 -5.805 -0.888 5.049 1.00 0.00 H ATOM 467 HA MET A 33 -7.346 -1.623 2.615 1.00 0.00 H ATOM 468 1HB MET A 33 -8.639 -1.714 4.586 1.00 0.00 H ATOM 469 2HB MET A 33 -7.856 -0.298 5.278 1.00 0.00 H ATOM 470 1HG MET A 33 -8.964 1.002 3.300 1.00 0.00 H ATOM 471 2HG MET A 33 -10.001 -0.416 3.161 1.00 0.00 H ATOM 472 1HE MET A 33 -10.677 2.644 3.753 1.00 0.00 H ATOM 473 2HE MET A 33 -9.357 2.909 4.890 1.00 0.00 H ATOM 474 3HE MET A 33 -11.025 3.068 5.436 1.00 0.00 H ATOM 475 N LEU A 34 -7.047 0.553 1.376 1.00 0.00 N ATOM 476 CA LEU A 34 -6.810 1.833 0.665 1.00 0.00 C ATOM 477 C LEU A 34 -7.594 2.969 1.322 1.00 0.00 C ATOM 478 O LEU A 34 -8.790 2.882 1.521 1.00 0.00 O ATOM 479 CB LEU A 34 -7.311 1.596 -0.755 1.00 0.00 C ATOM 480 CG LEU A 34 -6.351 2.266 -1.728 1.00 0.00 C ATOM 481 CD1 LEU A 34 -6.201 1.401 -2.979 1.00 0.00 C ATOM 482 CD2 LEU A 34 -6.899 3.641 -2.118 1.00 0.00 C ATOM 483 H LEU A 34 -7.348 -0.232 0.879 1.00 0.00 H ATOM 484 HA LEU A 34 -5.757 2.064 0.649 1.00 0.00 H ATOM 485 1HB LEU A 34 -7.347 0.534 -0.953 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.295 2.021 -0.869 1.00 0.00 H ATOM 487 HG LEU A 34 -5.391 2.382 -1.248 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -5.298 0.815 -2.905 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -6.149 2.035 -3.852 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -7.052 0.742 -3.063 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -6.098 4.251 -2.506 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -7.328 4.118 -1.249 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -7.662 3.523 -2.875 1.00 0.00 H ATOM 494 N VAL A 35 -6.928 4.041 1.647 1.00 0.00 N ATOM 495 CA VAL A 35 -7.630 5.193 2.277 1.00 0.00 C ATOM 496 C VAL A 35 -7.894 6.258 1.212 1.00 0.00 C ATOM 497 O VAL A 35 -8.880 6.966 1.253 1.00 0.00 O ATOM 498 CB VAL A 35 -6.669 5.716 3.347 1.00 0.00 C ATOM 499 CG1 VAL A 35 -7.368 6.789 4.185 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.246 4.557 4.253 1.00 0.00 C ATOM 501 H VAL A 35 -5.966 4.090 1.465 1.00 0.00 H ATOM 502 HA VAL A 35 -8.556 4.872 2.730 1.00 0.00 H ATOM 503 HB VAL A 35 -5.798 6.142 2.872 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -6.947 6.799 5.180 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -8.423 6.570 4.243 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -7.224 7.756 3.724 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -6.841 4.568 5.153 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -5.203 4.664 4.509 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -6.394 3.622 3.735 1.00 0.00 H ATOM 510 N SER A 36 -7.019 6.361 0.249 1.00 0.00 N ATOM 511 CA SER A 36 -7.214 7.362 -0.838 1.00 0.00 C ATOM 512 C SER A 36 -6.253 7.080 -1.994 1.00 0.00 C ATOM 513 O SER A 36 -5.364 6.257 -1.892 1.00 0.00 O ATOM 514 CB SER A 36 -6.902 8.717 -0.205 1.00 0.00 C ATOM 515 OG SER A 36 -7.149 9.745 -1.156 1.00 0.00 O ATOM 516 H SER A 36 -6.235 5.769 0.237 1.00 0.00 H ATOM 517 HA SER A 36 -8.234 7.346 -1.185 1.00 0.00 H ATOM 518 1HB SER A 36 -7.536 8.869 0.651 1.00 0.00 H ATOM 519 2HB SER A 36 -5.867 8.740 0.106 1.00 0.00 H ATOM 520 HG SER A 36 -8.097 9.887 -1.201 1.00 0.00 H ATOM 521 N CYS A 37 -6.426 7.761 -3.090 1.00 0.00 N ATOM 522 CA CYS A 37 -5.528 7.542 -4.261 1.00 0.00 C ATOM 523 C CYS A 37 -5.416 8.828 -5.080 1.00 0.00 C ATOM 524 O CYS A 37 -6.323 9.636 -5.111 1.00 0.00 O ATOM 525 CB CYS A 37 -6.204 6.441 -5.080 1.00 0.00 C ATOM 526 SG CYS A 37 -5.077 5.879 -6.380 1.00 0.00 S ATOM 527 H CYS A 37 -7.150 8.420 -3.145 1.00 0.00 H ATOM 528 HA CYS A 37 -4.554 7.215 -3.934 1.00 0.00 H ATOM 529 1HB CYS A 37 -6.449 5.610 -4.435 1.00 0.00 H ATOM 530 2HB CYS A 37 -7.107 6.827 -5.528 1.00 0.00 H ATOM 531 HG CYS A 37 -5.219 6.430 -7.154 1.00 0.00 H ATOM 532 N SER A 38 -4.311 9.029 -5.743 1.00 0.00 N ATOM 533 CA SER A 38 -4.148 10.269 -6.555 1.00 0.00 C ATOM 534 C SER A 38 -3.379 9.963 -7.843 1.00 0.00 C ATOM 535 O SER A 38 -2.176 9.790 -7.832 1.00 0.00 O ATOM 536 CB SER A 38 -3.349 11.220 -5.666 1.00 0.00 C ATOM 537 OG SER A 38 -4.104 12.405 -5.449 1.00 0.00 O ATOM 538 H SER A 38 -3.589 8.368 -5.707 1.00 0.00 H ATOM 539 HA SER A 38 -5.110 10.699 -6.783 1.00 0.00 H ATOM 540 1HB SER A 38 -3.150 10.749 -4.717 1.00 0.00 H ATOM 541 2HB SER A 38 -2.411 11.462 -6.149 1.00 0.00 H ATOM 542 HG SER A 38 -3.615 13.142 -5.822 1.00 0.00 H ATOM 543 N PHE A 39 -4.062 9.903 -8.953 1.00 0.00 N ATOM 544 CA PHE A 39 -3.371 9.616 -10.241 1.00 0.00 C ATOM 545 C PHE A 39 -2.859 10.924 -10.848 1.00 0.00 C ATOM 546 O PHE A 39 -1.913 10.939 -11.612 1.00 0.00 O ATOM 547 CB PHE A 39 -4.448 8.980 -11.125 1.00 0.00 C ATOM 548 CG PHE A 39 -4.053 9.093 -12.577 1.00 0.00 C ATOM 549 CD1 PHE A 39 -4.410 10.229 -13.309 1.00 0.00 C ATOM 550 CD2 PHE A 39 -3.337 8.060 -13.191 1.00 0.00 C ATOM 551 CE1 PHE A 39 -4.050 10.336 -14.657 1.00 0.00 C ATOM 552 CE2 PHE A 39 -2.975 8.165 -14.540 1.00 0.00 C ATOM 553 CZ PHE A 39 -3.332 9.303 -15.273 1.00 0.00 C ATOM 554 H PHE A 39 -5.030 10.050 -8.942 1.00 0.00 H ATOM 555 HA PHE A 39 -2.558 8.923 -10.090 1.00 0.00 H ATOM 556 1HB PHE A 39 -4.558 7.939 -10.863 1.00 0.00 H ATOM 557 2HB PHE A 39 -5.387 9.491 -10.969 1.00 0.00 H ATOM 558 HD1 PHE A 39 -4.963 11.026 -12.830 1.00 0.00 H ATOM 559 HD2 PHE A 39 -3.062 7.183 -12.624 1.00 0.00 H ATOM 560 HE1 PHE A 39 -4.326 11.213 -15.223 1.00 0.00 H ATOM 561 HE2 PHE A 39 -2.421 7.369 -15.014 1.00 0.00 H ATOM 562 HZ PHE A 39 -3.054 9.384 -16.314 1.00 0.00 H ATOM 563 N ASP A 40 -3.474 12.022 -10.508 1.00 0.00 N ATOM 564 CA ASP A 40 -3.024 13.332 -11.056 1.00 0.00 C ATOM 565 C ASP A 40 -1.499 13.434 -10.971 1.00 0.00 C ATOM 566 O ASP A 40 -0.869 14.129 -11.745 1.00 0.00 O ATOM 567 CB ASP A 40 -3.683 14.379 -10.160 1.00 0.00 C ATOM 568 CG ASP A 40 -3.207 14.187 -8.719 1.00 0.00 C ATOM 569 OD1 ASP A 40 -3.580 13.191 -8.121 1.00 0.00 O ATOM 570 OD2 ASP A 40 -2.477 15.039 -8.237 1.00 0.00 O ATOM 571 H ASP A 40 -4.232 11.987 -9.887 1.00 0.00 H ATOM 572 HA ASP A 40 -3.357 13.452 -12.074 1.00 0.00 H ATOM 573 1HB ASP A 40 -3.412 15.368 -10.501 1.00 0.00 H ATOM 574 2HB ASP A 40 -4.756 14.265 -10.201 1.00 0.00 H ATOM 575 N LYS A 41 -0.901 12.746 -10.037 1.00 0.00 N ATOM 576 CA LYS A 41 0.583 12.802 -9.903 1.00 0.00 C ATOM 577 C LYS A 41 1.246 12.366 -11.211 1.00 0.00 C ATOM 578 O LYS A 41 1.001 11.281 -11.700 1.00 0.00 O ATOM 579 CB LYS A 41 0.919 11.821 -8.783 1.00 0.00 C ATOM 580 CG LYS A 41 0.888 12.551 -7.441 1.00 0.00 C ATOM 581 CD LYS A 41 1.841 13.746 -7.489 1.00 0.00 C ATOM 582 CE LYS A 41 2.428 13.986 -6.096 1.00 0.00 C ATOM 583 NZ LYS A 41 1.296 14.510 -5.278 1.00 0.00 N ATOM 584 H LYS A 41 -1.426 12.192 -9.422 1.00 0.00 H ATOM 585 HA LYS A 41 0.898 13.796 -9.630 1.00 0.00 H ATOM 586 1HB LYS A 41 0.194 11.020 -8.774 1.00 0.00 H ATOM 587 2HB LYS A 41 1.906 11.413 -8.946 1.00 0.00 H ATOM 588 1HG LYS A 41 -0.116 12.897 -7.241 1.00 0.00 H ATOM 589 2HG LYS A 41 1.199 11.877 -6.659 1.00 0.00 H ATOM 590 1HD LYS A 41 2.640 13.542 -8.188 1.00 0.00 H ATOM 591 2HD LYS A 41 1.301 14.627 -7.806 1.00 0.00 H ATOM 592 1HE LYS A 41 2.796 13.056 -5.682 1.00 0.00 H ATOM 593 2HE LYS A 41 3.220 14.716 -6.142 1.00 0.00 H ATOM 594 1HZ LYS A 41 0.402 14.382 -5.793 1.00 0.00 H ATOM 595 2HZ LYS A 41 1.445 15.523 -5.091 1.00 0.00 H ATOM 596 3HZ LYS A 41 1.252 13.993 -4.377 1.00 0.00 H ATOM 597 N PRO A 42 2.066 13.233 -11.737 1.00 0.00 N ATOM 598 CA PRO A 42 2.774 12.940 -13.004 1.00 0.00 C ATOM 599 C PRO A 42 3.895 11.918 -12.783 1.00 0.00 C ATOM 600 O PRO A 42 4.629 11.588 -13.695 1.00 0.00 O ATOM 601 CB PRO A 42 3.341 14.287 -13.420 1.00 0.00 C ATOM 602 CG PRO A 42 3.467 15.059 -12.153 1.00 0.00 C ATOM 603 CD PRO A 42 2.410 14.555 -11.208 1.00 0.00 C ATOM 604 HA PRO A 42 2.085 12.598 -13.745 1.00 0.00 H ATOM 605 1HB PRO A 42 4.309 14.158 -13.884 1.00 0.00 H ATOM 606 2HB PRO A 42 2.663 14.790 -14.093 1.00 0.00 H ATOM 607 1HG PRO A 42 4.444 14.897 -11.732 1.00 0.00 H ATOM 608 2HG PRO A 42 3.311 16.103 -12.346 1.00 0.00 H ATOM 609 1HD PRO A 42 2.807 14.475 -10.205 1.00 0.00 H ATOM 610 2HD PRO A 42 1.545 15.199 -11.226 1.00 0.00 H ATOM 611 N ALA A 43 4.041 11.414 -11.585 1.00 0.00 N ATOM 612 CA ALA A 43 5.124 10.420 -11.333 1.00 0.00 C ATOM 613 C ALA A 43 4.542 9.059 -10.975 1.00 0.00 C ATOM 614 O ALA A 43 5.228 8.057 -11.001 1.00 0.00 O ATOM 615 CB ALA A 43 5.927 10.975 -10.155 1.00 0.00 C ATOM 616 H ALA A 43 3.447 11.690 -10.857 1.00 0.00 H ATOM 617 HA ALA A 43 5.752 10.335 -12.196 1.00 0.00 H ATOM 618 1HB ALA A 43 5.271 11.128 -9.310 1.00 0.00 H ATOM 619 2HB ALA A 43 6.379 11.915 -10.435 1.00 0.00 H ATOM 620 3HB ALA A 43 6.702 10.270 -9.884 1.00 0.00 H ATOM 621 N PHE A 44 3.287 9.013 -10.643 1.00 0.00 N ATOM 622 CA PHE A 44 2.663 7.705 -10.276 1.00 0.00 C ATOM 623 C PHE A 44 1.256 7.904 -9.701 1.00 0.00 C ATOM 624 O PHE A 44 0.684 8.972 -9.784 1.00 0.00 O ATOM 625 CB PHE A 44 3.586 7.112 -9.206 1.00 0.00 C ATOM 626 CG PHE A 44 4.029 8.183 -8.212 1.00 0.00 C ATOM 627 CD1 PHE A 44 3.212 9.294 -7.930 1.00 0.00 C ATOM 628 CD2 PHE A 44 5.258 8.050 -7.546 1.00 0.00 C ATOM 629 CE1 PHE A 44 3.626 10.253 -6.995 1.00 0.00 C ATOM 630 CE2 PHE A 44 5.665 9.009 -6.616 1.00 0.00 C ATOM 631 CZ PHE A 44 4.849 10.108 -6.338 1.00 0.00 C ATOM 632 H PHE A 44 2.762 9.836 -10.635 1.00 0.00 H ATOM 633 HA PHE A 44 2.631 7.051 -11.133 1.00 0.00 H ATOM 634 1HB PHE A 44 3.054 6.335 -8.675 1.00 0.00 H ATOM 635 2HB PHE A 44 4.454 6.681 -9.682 1.00 0.00 H ATOM 636 HD1 PHE A 44 2.268 9.417 -8.429 1.00 0.00 H ATOM 637 HD2 PHE A 44 5.896 7.211 -7.754 1.00 0.00 H ATOM 638 HE1 PHE A 44 2.996 11.104 -6.782 1.00 0.00 H ATOM 639 HE2 PHE A 44 6.604 8.892 -6.100 1.00 0.00 H ATOM 640 HZ PHE A 44 5.167 10.848 -5.617 1.00 0.00 H ATOM 641 N ILE A 45 0.711 6.888 -9.086 1.00 0.00 N ATOM 642 CA ILE A 45 -0.639 7.024 -8.470 1.00 0.00 C ATOM 643 C ILE A 45 -0.493 6.947 -6.949 1.00 0.00 C ATOM 644 O ILE A 45 -0.530 5.884 -6.363 1.00 0.00 O ATOM 645 CB ILE A 45 -1.451 5.844 -9.002 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.481 5.893 -10.531 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.880 5.928 -8.462 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.318 5.073 -11.091 1.00 0.00 C ATOM 649 H ILE A 45 1.201 6.040 -9.008 1.00 0.00 H ATOM 650 HA ILE A 45 -1.097 7.957 -8.763 1.00 0.00 H ATOM 651 HB ILE A 45 -0.998 4.919 -8.676 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.416 5.484 -10.885 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.388 6.918 -10.858 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -3.472 6.558 -9.110 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -2.865 6.348 -7.467 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -3.312 4.939 -8.429 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -0.078 4.274 -10.405 1.00 0.00 H ATOM 658 2HD1 ILE A 45 0.544 5.710 -11.219 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -0.601 4.654 -12.046 1.00 0.00 H ATOM 660 N SER A 46 -0.291 8.067 -6.313 1.00 0.00 N ATOM 661 CA SER A 46 -0.098 8.068 -4.835 1.00 0.00 C ATOM 662 C SER A 46 -1.394 7.737 -4.089 1.00 0.00 C ATOM 663 O SER A 46 -2.362 8.470 -4.140 1.00 0.00 O ATOM 664 CB SER A 46 0.354 9.489 -4.503 1.00 0.00 C ATOM 665 OG SER A 46 -0.562 10.417 -5.065 1.00 0.00 O ATOM 666 H SER A 46 -0.238 8.909 -6.813 1.00 0.00 H ATOM 667 HA SER A 46 0.677 7.371 -4.560 1.00 0.00 H ATOM 668 1HB SER A 46 0.383 9.620 -3.434 1.00 0.00 H ATOM 669 2HB SER A 46 1.344 9.654 -4.909 1.00 0.00 H ATOM 670 HG SER A 46 -0.346 11.290 -4.728 1.00 0.00 H ATOM 671 N PHE A 47 -1.398 6.652 -3.363 1.00 0.00 N ATOM 672 CA PHE A 47 -2.604 6.278 -2.570 1.00 0.00 C ATOM 673 C PHE A 47 -2.164 5.919 -1.149 1.00 0.00 C ATOM 674 O PHE A 47 -1.154 5.275 -0.948 1.00 0.00 O ATOM 675 CB PHE A 47 -3.237 5.069 -3.274 1.00 0.00 C ATOM 676 CG PHE A 47 -2.175 4.198 -3.904 1.00 0.00 C ATOM 677 CD1 PHE A 47 -1.299 3.458 -3.100 1.00 0.00 C ATOM 678 CD2 PHE A 47 -2.070 4.129 -5.298 1.00 0.00 C ATOM 679 CE1 PHE A 47 -0.318 2.652 -3.690 1.00 0.00 C ATOM 680 CE2 PHE A 47 -1.090 3.322 -5.888 1.00 0.00 C ATOM 681 CZ PHE A 47 -0.214 2.584 -5.084 1.00 0.00 C ATOM 682 H PHE A 47 -0.594 6.094 -3.318 1.00 0.00 H ATOM 683 HA PHE A 47 -3.302 7.100 -2.547 1.00 0.00 H ATOM 684 1HB PHE A 47 -3.791 4.487 -2.551 1.00 0.00 H ATOM 685 2HB PHE A 47 -3.914 5.419 -4.040 1.00 0.00 H ATOM 686 HD1 PHE A 47 -1.381 3.508 -2.024 1.00 0.00 H ATOM 687 HD2 PHE A 47 -2.747 4.698 -5.918 1.00 0.00 H ATOM 688 HE1 PHE A 47 0.358 2.080 -3.069 1.00 0.00 H ATOM 689 HE2 PHE A 47 -1.009 3.271 -6.964 1.00 0.00 H ATOM 690 HZ PHE A 47 0.542 1.963 -5.539 1.00 0.00 H ATOM 691 N VAL A 48 -2.894 6.348 -0.160 1.00 0.00 N ATOM 692 CA VAL A 48 -2.491 6.042 1.241 1.00 0.00 C ATOM 693 C VAL A 48 -3.274 4.852 1.787 1.00 0.00 C ATOM 694 O VAL A 48 -4.488 4.863 1.855 1.00 0.00 O ATOM 695 CB VAL A 48 -2.805 7.313 2.027 1.00 0.00 C ATOM 696 CG1 VAL A 48 -2.799 7.006 3.525 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.732 8.358 1.721 1.00 0.00 C ATOM 698 H VAL A 48 -3.697 6.881 -0.337 1.00 0.00 H ATOM 699 HA VAL A 48 -1.433 5.839 1.292 1.00 0.00 H ATOM 700 HB VAL A 48 -3.775 7.690 1.735 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -2.237 6.102 3.705 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -3.814 6.873 3.870 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -2.342 7.826 4.060 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.963 9.278 2.236 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -1.700 8.538 0.656 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -0.772 7.990 2.051 1.00 0.00 H ATOM 707 N PHE A 49 -2.572 3.827 2.176 1.00 0.00 N ATOM 708 CA PHE A 49 -3.240 2.619 2.731 1.00 0.00 C ATOM 709 C PHE A 49 -3.310 2.717 4.253 1.00 0.00 C ATOM 710 O PHE A 49 -2.847 3.672 4.845 1.00 0.00 O ATOM 711 CB PHE A 49 -2.347 1.452 2.316 1.00 0.00 C ATOM 712 CG PHE A 49 -2.853 0.886 1.018 1.00 0.00 C ATOM 713 CD1 PHE A 49 -2.296 1.309 -0.191 1.00 0.00 C ATOM 714 CD2 PHE A 49 -3.884 -0.057 1.023 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.770 0.789 -1.398 1.00 0.00 C ATOM 716 CE2 PHE A 49 -4.359 -0.581 -0.181 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.802 -0.158 -1.395 1.00 0.00 C ATOM 718 H PHE A 49 -1.595 3.855 2.103 1.00 0.00 H ATOM 719 HA PHE A 49 -4.225 2.502 2.309 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.333 1.800 2.189 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.374 0.687 3.077 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.500 2.038 -0.192 1.00 0.00 H ATOM 723 HD2 PHE A 49 -4.312 -0.383 1.960 1.00 0.00 H ATOM 724 HE1 PHE A 49 -2.342 1.118 -2.330 1.00 0.00 H ATOM 725 HE2 PHE A 49 -5.154 -1.308 -0.174 1.00 0.00 H ATOM 726 HZ PHE A 49 -4.170 -0.561 -2.328 1.00 0.00 H ATOM 727 N SER A 50 -3.880 1.738 4.894 1.00 0.00 N ATOM 728 CA SER A 50 -3.968 1.787 6.380 1.00 0.00 C ATOM 729 C SER A 50 -4.240 0.390 6.949 1.00 0.00 C ATOM 730 O SER A 50 -5.247 -0.225 6.658 1.00 0.00 O ATOM 731 CB SER A 50 -5.136 2.723 6.676 1.00 0.00 C ATOM 732 OG SER A 50 -6.350 2.097 6.280 1.00 0.00 O ATOM 733 H SER A 50 -4.246 0.972 4.400 1.00 0.00 H ATOM 734 HA SER A 50 -3.057 2.195 6.794 1.00 0.00 H ATOM 735 1HB SER A 50 -5.174 2.935 7.731 1.00 0.00 H ATOM 736 2HB SER A 50 -5.001 3.648 6.130 1.00 0.00 H ATOM 737 HG SER A 50 -7.042 2.386 6.880 1.00 0.00 H ATOM 738 N ASP A 51 -3.353 -0.114 7.763 1.00 0.00 N ATOM 739 CA ASP A 51 -3.561 -1.468 8.354 1.00 0.00 C ATOM 740 C ASP A 51 -3.850 -1.349 9.855 1.00 0.00 C ATOM 741 O ASP A 51 -3.791 -2.318 10.586 1.00 0.00 O ATOM 742 CB ASP A 51 -2.242 -2.207 8.116 1.00 0.00 C ATOM 743 CG ASP A 51 -2.502 -3.713 8.048 1.00 0.00 C ATOM 744 OD1 ASP A 51 -2.866 -4.183 6.984 1.00 0.00 O ATOM 745 OD2 ASP A 51 -2.330 -4.369 9.061 1.00 0.00 O ATOM 746 H ASP A 51 -2.548 0.399 7.988 1.00 0.00 H ATOM 747 HA ASP A 51 -4.367 -1.980 7.852 1.00 0.00 H ATOM 748 1HB ASP A 51 -1.808 -1.872 7.186 1.00 0.00 H ATOM 749 2HB ASP A 51 -1.561 -1.999 8.928 1.00 0.00 H ATOM 750 N PHE A 52 -4.158 -0.168 10.316 1.00 0.00 N ATOM 751 CA PHE A 52 -4.448 0.017 11.769 1.00 0.00 C ATOM 752 C PHE A 52 -3.297 -0.535 12.615 1.00 0.00 C ATOM 753 O PHE A 52 -3.494 -1.348 13.495 1.00 0.00 O ATOM 754 CB PHE A 52 -5.732 -0.770 12.025 1.00 0.00 C ATOM 755 CG PHE A 52 -6.923 0.140 11.842 1.00 0.00 C ATOM 756 CD1 PHE A 52 -7.522 0.261 10.584 1.00 0.00 C ATOM 757 CD2 PHE A 52 -7.427 0.865 12.930 1.00 0.00 C ATOM 758 CE1 PHE A 52 -8.625 1.106 10.411 1.00 0.00 C ATOM 759 CE2 PHE A 52 -8.529 1.710 12.758 1.00 0.00 C ATOM 760 CZ PHE A 52 -9.129 1.831 11.499 1.00 0.00 C ATOM 761 H PHE A 52 -4.197 0.600 9.708 1.00 0.00 H ATOM 762 HA PHE A 52 -4.608 1.062 11.990 1.00 0.00 H ATOM 763 1HB PHE A 52 -5.796 -1.593 11.329 1.00 0.00 H ATOM 764 2HB PHE A 52 -5.725 -1.153 13.036 1.00 0.00 H ATOM 765 HD1 PHE A 52 -7.135 -0.298 9.745 1.00 0.00 H ATOM 766 HD2 PHE A 52 -6.963 0.771 13.901 1.00 0.00 H ATOM 767 HE1 PHE A 52 -9.088 1.199 9.439 1.00 0.00 H ATOM 768 HE2 PHE A 52 -8.918 2.269 13.597 1.00 0.00 H ATOM 769 HZ PHE A 52 -9.978 2.483 11.366 1.00 0.00 H ATOM 770 N THR A 53 -2.098 -0.094 12.355 1.00 0.00 N ATOM 771 CA THR A 53 -0.934 -0.585 13.144 1.00 0.00 C ATOM 772 C THR A 53 -0.234 0.594 13.822 1.00 0.00 C ATOM 773 O THR A 53 -0.806 1.653 13.986 1.00 0.00 O ATOM 774 CB THR A 53 -0.007 -1.250 12.122 1.00 0.00 C ATOM 775 OG1 THR A 53 -0.380 -0.848 10.811 1.00 0.00 O ATOM 776 CG2 THR A 53 -0.116 -2.771 12.242 1.00 0.00 C ATOM 777 H THR A 53 -1.963 0.565 11.642 1.00 0.00 H ATOM 778 HA THR A 53 -1.253 -1.307 13.878 1.00 0.00 H ATOM 779 HB THR A 53 1.013 -0.951 12.313 1.00 0.00 H ATOM 780 HG1 THR A 53 0.029 -1.454 10.188 1.00 0.00 H ATOM 781 1HG2 THR A 53 -0.469 -3.182 11.308 1.00 0.00 H ATOM 782 2HG2 THR A 53 -0.812 -3.021 13.031 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.854 -3.187 12.474 1.00 0.00 H ATOM 784 N LYS A 54 0.996 0.423 14.216 1.00 0.00 N ATOM 785 CA LYS A 54 1.721 1.542 14.882 1.00 0.00 C ATOM 786 C LYS A 54 3.121 1.700 14.282 1.00 0.00 C ATOM 787 O LYS A 54 4.029 0.960 14.602 1.00 0.00 O ATOM 788 CB LYS A 54 1.807 1.135 16.353 1.00 0.00 C ATOM 789 CG LYS A 54 0.667 1.796 17.129 1.00 0.00 C ATOM 790 CD LYS A 54 1.022 3.256 17.413 1.00 0.00 C ATOM 791 CE LYS A 54 1.722 3.356 18.769 1.00 0.00 C ATOM 792 NZ LYS A 54 0.654 3.098 19.774 1.00 0.00 N ATOM 793 H LYS A 54 1.442 -0.438 14.076 1.00 0.00 H ATOM 794 HA LYS A 54 1.164 2.461 14.787 1.00 0.00 H ATOM 795 1HB LYS A 54 1.726 0.061 16.435 1.00 0.00 H ATOM 796 2HB LYS A 54 2.753 1.459 16.762 1.00 0.00 H ATOM 797 1HG LYS A 54 -0.240 1.753 16.543 1.00 0.00 H ATOM 798 2HG LYS A 54 0.518 1.277 18.064 1.00 0.00 H ATOM 799 1HD LYS A 54 1.679 3.623 16.638 1.00 0.00 H ATOM 800 2HD LYS A 54 0.119 3.850 17.430 1.00 0.00 H ATOM 801 1HE LYS A 54 2.502 2.610 18.843 1.00 0.00 H ATOM 802 2HE LYS A 54 2.131 4.345 18.909 1.00 0.00 H ATOM 803 1HZ LYS A 54 0.631 2.084 20.003 1.00 0.00 H ATOM 804 2HZ LYS A 54 -0.266 3.387 19.385 1.00 0.00 H ATOM 805 3HZ LYS A 54 0.853 3.640 20.638 1.00 0.00 H ATOM 806 N ASN A 55 3.301 2.661 13.417 1.00 0.00 N ATOM 807 CA ASN A 55 4.644 2.865 12.804 1.00 0.00 C ATOM 808 C ASN A 55 5.634 3.353 13.865 1.00 0.00 C ATOM 809 O ASN A 55 5.262 4.007 14.819 1.00 0.00 O ATOM 810 CB ASN A 55 4.434 3.938 11.733 1.00 0.00 C ATOM 811 CG ASN A 55 5.414 3.711 10.579 1.00 0.00 C ATOM 812 OD1 ASN A 55 6.418 3.048 10.744 1.00 0.00 O ATOM 813 ND2 ASN A 55 5.165 4.237 9.410 1.00 0.00 N ATOM 814 H ASN A 55 2.554 3.249 13.175 1.00 0.00 H ATOM 815 HA ASN A 55 4.996 1.952 12.349 1.00 0.00 H ATOM 816 1HB ASN A 55 3.420 3.883 11.361 1.00 0.00 H ATOM 817 2HB ASN A 55 4.606 4.913 12.162 1.00 0.00 H ATOM 818 1HD2 ASN A 55 4.355 4.773 9.275 1.00 0.00 H ATOM 819 2HD2 ASN A 55 5.787 4.096 8.666 1.00 0.00 H ATOM 820 N ASP A 56 6.891 3.047 13.705 1.00 0.00 N ATOM 821 CA ASP A 56 7.901 3.501 14.703 1.00 0.00 C ATOM 822 C ASP A 56 8.945 4.372 14.005 1.00 0.00 C ATOM 823 O ASP A 56 9.734 5.047 14.637 1.00 0.00 O ATOM 824 CB ASP A 56 8.536 2.219 15.245 1.00 0.00 C ATOM 825 CG ASP A 56 9.553 2.569 16.336 1.00 0.00 C ATOM 826 OD1 ASP A 56 10.533 3.222 16.018 1.00 0.00 O ATOM 827 OD2 ASP A 56 9.334 2.176 17.470 1.00 0.00 O ATOM 828 H ASP A 56 7.175 2.522 12.926 1.00 0.00 H ATOM 829 HA ASP A 56 7.425 4.048 15.503 1.00 0.00 H ATOM 830 1HB ASP A 56 7.766 1.586 15.662 1.00 0.00 H ATOM 831 2HB ASP A 56 9.036 1.698 14.444 1.00 0.00 H ATOM 832 N ILE A 57 8.953 4.358 12.702 1.00 0.00 N ATOM 833 CA ILE A 57 9.926 5.168 11.944 1.00 0.00 C ATOM 834 C ILE A 57 9.480 6.619 11.895 1.00 0.00 C ATOM 835 O ILE A 57 8.353 6.962 12.187 1.00 0.00 O ATOM 836 CB ILE A 57 9.935 4.505 10.567 1.00 0.00 C ATOM 837 CG1 ILE A 57 11.018 3.431 10.558 1.00 0.00 C ATOM 838 CG2 ILE A 57 10.203 5.519 9.465 1.00 0.00 C ATOM 839 CD1 ILE A 57 11.133 2.812 9.165 1.00 0.00 C ATOM 840 H ILE A 57 8.314 3.809 12.210 1.00 0.00 H ATOM 841 HA ILE A 57 10.905 5.108 12.388 1.00 0.00 H ATOM 842 HB ILE A 57 8.979 4.049 10.391 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.956 3.881 10.836 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.764 2.664 11.271 1.00 0.00 H ATOM 845 1HG2 ILE A 57 10.907 6.256 9.812 1.00 0.00 H ATOM 846 2HG2 ILE A 57 9.276 5.998 9.200 1.00 0.00 H ATOM 847 3HG2 ILE A 57 10.606 5.013 8.602 1.00 0.00 H ATOM 848 1HD1 ILE A 57 10.268 3.083 8.580 1.00 0.00 H ATOM 849 2HD1 ILE A 57 11.189 1.737 9.253 1.00 0.00 H ATOM 850 3HD1 ILE A 57 12.026 3.180 8.683 1.00 0.00 H ATOM 851 N VAL A 58 10.390 7.463 11.555 1.00 0.00 N ATOM 852 CA VAL A 58 10.097 8.914 11.502 1.00 0.00 C ATOM 853 C VAL A 58 8.975 9.225 10.515 1.00 0.00 C ATOM 854 O VAL A 58 8.179 10.120 10.718 1.00 0.00 O ATOM 855 CB VAL A 58 11.415 9.538 11.057 1.00 0.00 C ATOM 856 CG1 VAL A 58 11.573 9.411 9.540 1.00 0.00 C ATOM 857 CG2 VAL A 58 11.418 11.002 11.448 1.00 0.00 C ATOM 858 H VAL A 58 11.290 7.136 11.349 1.00 0.00 H ATOM 859 HA VAL A 58 9.838 9.271 12.471 1.00 0.00 H ATOM 860 HB VAL A 58 12.235 9.032 11.546 1.00 0.00 H ATOM 861 1HG1 VAL A 58 10.807 9.993 9.048 1.00 0.00 H ATOM 862 2HG1 VAL A 58 11.476 8.374 9.252 1.00 0.00 H ATOM 863 3HG1 VAL A 58 12.546 9.775 9.248 1.00 0.00 H ATOM 864 1HG2 VAL A 58 11.133 11.088 12.486 1.00 0.00 H ATOM 865 2HG2 VAL A 58 10.712 11.534 10.830 1.00 0.00 H ATOM 866 3HG2 VAL A 58 12.406 11.409 11.308 1.00 0.00 H ATOM 867 N GLN A 59 8.915 8.488 9.460 1.00 0.00 N ATOM 868 CA GLN A 59 7.855 8.713 8.430 1.00 0.00 C ATOM 869 C GLN A 59 7.674 10.211 8.149 1.00 0.00 C ATOM 870 O GLN A 59 8.433 11.036 8.615 1.00 0.00 O ATOM 871 CB GLN A 59 6.582 8.122 9.035 1.00 0.00 C ATOM 872 CG GLN A 59 5.975 7.112 8.061 1.00 0.00 C ATOM 873 CD GLN A 59 4.499 7.441 7.840 1.00 0.00 C ATOM 874 OE1 GLN A 59 3.818 7.874 8.748 1.00 0.00 O ATOM 875 NE2 GLN A 59 3.971 7.254 6.661 1.00 0.00 N ATOM 876 H GLN A 59 9.574 7.777 9.345 1.00 0.00 H ATOM 877 HA GLN A 59 8.106 8.193 7.521 1.00 0.00 H ATOM 878 1HB GLN A 59 6.823 7.627 9.965 1.00 0.00 H ATOM 879 2HB GLN A 59 5.870 8.913 9.222 1.00 0.00 H ATOM 880 1HG GLN A 59 6.501 7.159 7.118 1.00 0.00 H ATOM 881 2HG GLN A 59 6.062 6.118 8.472 1.00 0.00 H ATOM 882 1HE2 GLN A 59 4.520 6.906 5.928 1.00 0.00 H ATOM 883 2HE2 GLN A 59 3.027 7.463 6.509 1.00 0.00 H ATOM 884 N ASN A 60 6.677 10.568 7.378 1.00 0.00 N ATOM 885 CA ASN A 60 6.460 12.013 7.059 1.00 0.00 C ATOM 886 C ASN A 60 4.962 12.353 7.028 1.00 0.00 C ATOM 887 O ASN A 60 4.145 11.681 7.626 1.00 0.00 O ATOM 888 CB ASN A 60 7.079 12.204 5.674 1.00 0.00 C ATOM 889 CG ASN A 60 7.899 13.496 5.653 1.00 0.00 C ATOM 890 OD1 ASN A 60 8.629 13.779 6.581 1.00 0.00 O ATOM 891 ND2 ASN A 60 7.812 14.295 4.625 1.00 0.00 N ATOM 892 H ASN A 60 6.079 9.888 7.003 1.00 0.00 H ATOM 893 HA ASN A 60 6.971 12.634 7.776 1.00 0.00 H ATOM 894 1HB ASN A 60 7.721 11.364 5.449 1.00 0.00 H ATOM 895 2HB ASN A 60 6.294 12.266 4.934 1.00 0.00 H ATOM 896 1HD2 ASN A 60 7.225 14.065 3.875 1.00 0.00 H ATOM 897 2HD2 ASN A 60 8.333 15.124 4.603 1.00 0.00 H ATOM 898 N TYR A 61 4.605 13.403 6.335 1.00 0.00 N ATOM 899 CA TYR A 61 3.170 13.816 6.254 1.00 0.00 C ATOM 900 C TYR A 61 2.487 13.205 5.031 1.00 0.00 C ATOM 901 O TYR A 61 2.865 13.458 3.905 1.00 0.00 O ATOM 902 CB TYR A 61 3.212 15.325 6.137 1.00 0.00 C ATOM 903 CG TYR A 61 1.941 15.904 6.712 1.00 0.00 C ATOM 904 CD1 TYR A 61 1.938 16.455 8.001 1.00 0.00 C ATOM 905 CD2 TYR A 61 0.769 15.926 5.939 1.00 0.00 C ATOM 906 CE1 TYR A 61 0.766 17.028 8.510 1.00 0.00 C ATOM 907 CE2 TYR A 61 -0.396 16.498 6.447 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.400 17.052 7.733 1.00 0.00 C ATOM 909 OH TYR A 61 -1.555 17.619 8.234 1.00 0.00 O ATOM 910 H TYR A 61 5.286 13.929 5.866 1.00 0.00 H ATOM 911 HA TYR A 61 2.640 13.557 7.142 1.00 0.00 H ATOM 912 1HB TYR A 61 4.063 15.705 6.684 1.00 0.00 H ATOM 913 2HB TYR A 61 3.298 15.602 5.098 1.00 0.00 H ATOM 914 HD1 TYR A 61 2.838 16.440 8.598 1.00 0.00 H ATOM 915 HD2 TYR A 61 0.772 15.500 4.947 1.00 0.00 H ATOM 916 HE1 TYR A 61 0.762 17.461 9.496 1.00 0.00 H ATOM 917 HE2 TYR A 61 -1.287 16.532 5.838 1.00 0.00 H ATOM 918 HH TYR A 61 -1.850 17.086 8.976 1.00 0.00 H ATOM 919 N LEU A 62 1.471 12.413 5.246 1.00 0.00 N ATOM 920 CA LEU A 62 0.754 11.798 4.096 1.00 0.00 C ATOM 921 C LEU A 62 -0.353 12.735 3.624 1.00 0.00 C ATOM 922 O LEU A 62 -1.022 13.371 4.415 1.00 0.00 O ATOM 923 CB LEU A 62 0.151 10.505 4.638 1.00 0.00 C ATOM 924 CG LEU A 62 1.198 9.753 5.452 1.00 0.00 C ATOM 925 CD1 LEU A 62 0.556 8.506 6.059 1.00 0.00 C ATOM 926 CD2 LEU A 62 2.355 9.344 4.538 1.00 0.00 C ATOM 927 H LEU A 62 1.175 12.231 6.162 1.00 0.00 H ATOM 928 HA LEU A 62 1.437 11.581 3.292 1.00 0.00 H ATOM 929 1HB LEU A 62 -0.697 10.738 5.265 1.00 0.00 H ATOM 930 2HB LEU A 62 -0.172 9.887 3.814 1.00 0.00 H ATOM 931 HG LEU A 62 1.565 10.391 6.243 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -0.325 8.791 6.616 1.00 0.00 H ATOM 933 2HD1 LEU A 62 1.259 8.022 6.720 1.00 0.00 H ATOM 934 3HD1 LEU A 62 0.275 7.826 5.268 1.00 0.00 H ATOM 935 1HD2 LEU A 62 1.961 8.939 3.618 1.00 0.00 H ATOM 936 2HD2 LEU A 62 2.961 8.599 5.032 1.00 0.00 H ATOM 937 3HD2 LEU A 62 2.961 10.211 4.317 1.00 0.00 H ATOM 938 N TYR A 63 -0.561 12.822 2.345 1.00 0.00 N ATOM 939 CA TYR A 63 -1.635 13.714 1.837 1.00 0.00 C ATOM 940 C TYR A 63 -2.757 12.877 1.226 1.00 0.00 C ATOM 941 O TYR A 63 -3.201 13.115 0.120 1.00 0.00 O ATOM 942 CB TYR A 63 -0.971 14.588 0.778 1.00 0.00 C ATOM 943 CG TYR A 63 -1.561 15.970 0.857 1.00 0.00 C ATOM 944 CD1 TYR A 63 -1.868 16.668 -0.315 1.00 0.00 C ATOM 945 CD2 TYR A 63 -1.817 16.548 2.107 1.00 0.00 C ATOM 946 CE1 TYR A 63 -2.441 17.944 -0.240 1.00 0.00 C ATOM 947 CE2 TYR A 63 -2.389 17.814 2.181 1.00 0.00 C ATOM 948 CZ TYR A 63 -2.709 18.514 1.008 1.00 0.00 C ATOM 949 OH TYR A 63 -3.275 19.770 1.088 1.00 0.00 O ATOM 950 H TYR A 63 -0.018 12.296 1.721 1.00 0.00 H ATOM 951 HA TYR A 63 -2.018 14.331 2.642 1.00 0.00 H ATOM 952 1HB TYR A 63 0.090 14.631 0.959 1.00 0.00 H ATOM 953 2HB TYR A 63 -1.156 14.172 -0.201 1.00 0.00 H ATOM 954 HD1 TYR A 63 -1.669 16.222 -1.278 1.00 0.00 H ATOM 955 HD2 TYR A 63 -1.545 16.025 3.020 1.00 0.00 H ATOM 956 HE1 TYR A 63 -2.655 18.498 -1.145 1.00 0.00 H ATOM 957 HE2 TYR A 63 -2.593 18.251 3.142 1.00 0.00 H ATOM 958 HH TYR A 63 -2.986 20.275 0.325 1.00 0.00 H ATOM 959 N ASP A 64 -3.212 11.897 1.950 1.00 0.00 N ATOM 960 CA ASP A 64 -4.308 11.021 1.449 1.00 0.00 C ATOM 961 C ASP A 64 -4.799 10.146 2.599 1.00 0.00 C ATOM 962 O ASP A 64 -5.249 9.034 2.405 1.00 0.00 O ATOM 963 CB ASP A 64 -3.671 10.162 0.354 1.00 0.00 C ATOM 964 CG ASP A 64 -4.083 10.690 -1.021 1.00 0.00 C ATOM 965 OD1 ASP A 64 -5.231 11.072 -1.168 1.00 0.00 O ATOM 966 OD2 ASP A 64 -3.243 10.701 -1.904 1.00 0.00 O ATOM 967 H ASP A 64 -2.829 11.734 2.837 1.00 0.00 H ATOM 968 HA ASP A 64 -5.114 11.610 1.044 1.00 0.00 H ATOM 969 1HB ASP A 64 -2.595 10.197 0.448 1.00 0.00 H ATOM 970 2HB ASP A 64 -4.007 9.141 0.460 1.00 0.00 H ATOM 971 N ARG A 65 -4.692 10.638 3.802 1.00 0.00 N ATOM 972 CA ARG A 65 -5.124 9.838 4.978 1.00 0.00 C ATOM 973 C ARG A 65 -6.425 10.386 5.575 1.00 0.00 C ATOM 974 O ARG A 65 -7.185 9.652 6.172 1.00 0.00 O ATOM 975 CB ARG A 65 -3.975 9.971 5.977 1.00 0.00 C ATOM 976 CG ARG A 65 -3.872 11.424 6.452 1.00 0.00 C ATOM 977 CD ARG A 65 -3.060 11.487 7.747 1.00 0.00 C ATOM 978 NE ARG A 65 -3.674 12.593 8.533 1.00 0.00 N ATOM 979 CZ ARG A 65 -2.997 13.686 8.758 1.00 0.00 C ATOM 980 NH1 ARG A 65 -2.384 14.287 7.776 1.00 0.00 N ATOM 981 NH2 ARG A 65 -2.933 14.178 9.965 1.00 0.00 N ATOM 982 H ARG A 65 -4.311 11.531 3.934 1.00 0.00 H ATOM 983 HA ARG A 65 -5.246 8.802 4.702 1.00 0.00 H ATOM 984 1HB ARG A 65 -4.157 9.326 6.822 1.00 0.00 H ATOM 985 2HB ARG A 65 -3.050 9.686 5.500 1.00 0.00 H ATOM 986 1HG ARG A 65 -3.385 12.017 5.692 1.00 0.00 H ATOM 987 2HG ARG A 65 -4.862 11.815 6.634 1.00 0.00 H ATOM 988 1HD ARG A 65 -3.137 10.551 8.285 1.00 0.00 H ATOM 989 2HD ARG A 65 -2.027 11.715 7.532 1.00 0.00 H ATOM 990 HE ARG A 65 -4.586 12.500 8.881 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -2.434 13.910 6.851 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -1.864 15.123 7.949 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -3.404 13.717 10.717 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -2.413 15.014 10.137 1.00 0.00 H ATOM 995 N TYR A 66 -6.678 11.668 5.439 1.00 0.00 N ATOM 996 CA TYR A 66 -7.937 12.240 6.029 1.00 0.00 C ATOM 997 C TYR A 66 -9.097 11.250 5.849 1.00 0.00 C ATOM 998 O TYR A 66 -9.721 11.184 4.809 1.00 0.00 O ATOM 999 CB TYR A 66 -8.253 13.575 5.308 1.00 0.00 C ATOM 1000 CG TYR A 66 -7.379 13.805 4.090 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -6.483 14.892 4.051 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -7.476 12.943 2.992 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -5.693 15.104 2.917 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -6.682 13.158 1.860 1.00 0.00 C ATOM 1005 CZ TYR A 66 -5.792 14.239 1.822 1.00 0.00 C ATOM 1006 OH TYR A 66 -5.013 14.455 0.704 1.00 0.00 O ATOM 1007 H TYR A 66 -6.041 12.244 4.973 1.00 0.00 H ATOM 1008 HA TYR A 66 -7.786 12.428 7.082 1.00 0.00 H ATOM 1009 1HB TYR A 66 -9.285 13.564 4.997 1.00 0.00 H ATOM 1010 2HB TYR A 66 -8.109 14.386 6.003 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -6.402 15.567 4.892 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -8.162 12.109 3.019 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -5.003 15.938 2.889 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -6.759 12.493 1.012 1.00 0.00 H ATOM 1015 HH TYR A 66 -4.889 15.402 0.607 1.00 0.00 H ATOM 1016 N LEU A 67 -9.371 10.467 6.862 1.00 0.00 N ATOM 1017 CA LEU A 67 -10.470 9.456 6.779 1.00 0.00 C ATOM 1018 C LEU A 67 -11.784 10.089 6.309 1.00 0.00 C ATOM 1019 O LEU A 67 -11.858 11.270 6.035 1.00 0.00 O ATOM 1020 CB LEU A 67 -10.615 8.932 8.207 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.154 7.475 8.266 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -8.680 7.419 8.670 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -10.992 6.721 9.300 1.00 0.00 C ATOM 1024 H LEU A 67 -8.840 10.536 7.683 1.00 0.00 H ATOM 1025 HA LEU A 67 -10.188 8.648 6.123 1.00 0.00 H ATOM 1026 1HB LEU A 67 -10.008 9.530 8.872 1.00 0.00 H ATOM 1027 2HB LEU A 67 -11.650 8.992 8.509 1.00 0.00 H ATOM 1028 HG LEU A 67 -10.278 7.019 7.295 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -8.601 7.436 9.747 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -8.161 8.273 8.258 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -8.237 6.511 8.291 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -10.899 5.658 9.135 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -12.028 7.011 9.203 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -10.644 6.964 10.293 1.00 0.00 H ATOM 1035 N ILE A 68 -12.826 9.299 6.212 1.00 0.00 N ATOM 1036 CA ILE A 68 -14.145 9.840 5.757 1.00 0.00 C ATOM 1037 C ILE A 68 -14.718 10.817 6.785 1.00 0.00 C ATOM 1038 O ILE A 68 -15.316 11.817 6.441 1.00 0.00 O ATOM 1039 CB ILE A 68 -15.061 8.624 5.643 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -14.424 7.582 4.723 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -16.409 9.059 5.068 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -15.398 6.420 4.515 1.00 0.00 C ATOM 1043 H ILE A 68 -12.738 8.344 6.435 1.00 0.00 H ATOM 1044 HA ILE A 68 -14.047 10.318 4.795 1.00 0.00 H ATOM 1045 HB ILE A 68 -15.211 8.197 6.625 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -14.193 8.037 3.772 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -13.516 7.212 5.177 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -16.276 9.954 4.478 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -17.096 9.262 5.877 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -16.808 8.272 4.446 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -14.863 5.485 4.577 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -15.859 6.508 3.541 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.162 6.449 5.277 1.00 0.00 H ATOM 1054 N ASP A 69 -14.558 10.526 8.045 1.00 0.00 N ATOM 1055 CA ASP A 69 -15.113 11.436 9.090 1.00 0.00 C ATOM 1056 C ASP A 69 -14.749 12.873 8.776 1.00 0.00 C ATOM 1057 O ASP A 69 -15.438 13.795 9.161 1.00 0.00 O ATOM 1058 CB ASP A 69 -14.473 10.996 10.406 1.00 0.00 C ATOM 1059 CG ASP A 69 -14.577 9.476 10.548 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -13.611 8.873 10.988 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -15.622 8.940 10.215 1.00 0.00 O ATOM 1062 H ASP A 69 -14.084 9.708 8.301 1.00 0.00 H ATOM 1063 HA ASP A 69 -16.171 11.338 9.144 1.00 0.00 H ATOM 1064 1HB ASP A 69 -13.435 11.294 10.413 1.00 0.00 H ATOM 1065 2HB ASP A 69 -14.988 11.469 11.230 1.00 0.00 H ATOM 1066 N TYR A 70 -13.675 13.058 8.076 1.00 0.00 N ATOM 1067 CA TYR A 70 -13.216 14.432 7.704 1.00 0.00 C ATOM 1068 C TYR A 70 -12.864 15.244 8.944 1.00 0.00 C ATOM 1069 O TYR A 70 -11.780 15.777 9.072 1.00 0.00 O ATOM 1070 CB TYR A 70 -14.392 15.074 6.969 1.00 0.00 C ATOM 1071 CG TYR A 70 -14.228 14.765 5.519 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -13.757 13.511 5.163 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.511 15.719 4.548 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -13.565 13.191 3.824 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -14.325 15.407 3.196 1.00 0.00 C ATOM 1076 CZ TYR A 70 -13.848 14.140 2.834 1.00 0.00 C ATOM 1077 OH TYR A 70 -13.655 13.827 1.504 1.00 0.00 O ATOM 1078 H TYR A 70 -13.162 12.279 7.789 1.00 0.00 H ATOM 1079 HA TYR A 70 -12.370 14.367 7.032 1.00 0.00 H ATOM 1080 1HB TYR A 70 -15.323 14.664 7.326 1.00 0.00 H ATOM 1081 2HB TYR A 70 -14.378 16.143 7.116 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -13.543 12.788 5.936 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.877 16.691 4.838 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -13.194 12.219 3.557 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -14.535 16.144 2.434 1.00 0.00 H ATOM 1086 HH TYR A 70 -12.747 13.535 1.397 1.00 0.00 H ATOM 1087 N GLU A 71 -13.785 15.343 9.849 1.00 0.00 N ATOM 1088 CA GLU A 71 -13.543 16.121 11.095 1.00 0.00 C ATOM 1089 C GLU A 71 -12.125 15.854 11.613 1.00 0.00 C ATOM 1090 O GLU A 71 -11.343 16.763 11.806 1.00 0.00 O ATOM 1091 CB GLU A 71 -14.637 15.638 12.073 1.00 0.00 C ATOM 1092 CG GLU A 71 -14.055 14.767 13.198 1.00 0.00 C ATOM 1093 CD GLU A 71 -15.058 14.667 14.346 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -14.804 13.902 15.261 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -16.065 15.354 14.290 1.00 0.00 O ATOM 1096 H GLU A 71 -14.650 14.903 9.703 1.00 0.00 H ATOM 1097 HA GLU A 71 -13.670 17.175 10.901 1.00 0.00 H ATOM 1098 1HB GLU A 71 -15.123 16.494 12.506 1.00 0.00 H ATOM 1099 2HB GLU A 71 -15.367 15.060 11.525 1.00 0.00 H ATOM 1100 1HG GLU A 71 -13.852 13.779 12.816 1.00 0.00 H ATOM 1101 2HG GLU A 71 -13.140 15.208 13.564 1.00 0.00 H ATOM 1102 N ASN A 72 -11.788 14.614 11.835 1.00 0.00 N ATOM 1103 CA ASN A 72 -10.425 14.293 12.337 1.00 0.00 C ATOM 1104 C ASN A 72 -9.498 13.973 11.164 1.00 0.00 C ATOM 1105 O ASN A 72 -9.863 14.113 10.014 1.00 0.00 O ATOM 1106 CB ASN A 72 -10.608 13.063 13.227 1.00 0.00 C ATOM 1107 CG ASN A 72 -10.837 13.506 14.672 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -11.145 14.653 14.929 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -10.699 12.637 15.636 1.00 0.00 N ATOM 1110 H ASN A 72 -12.431 13.895 11.670 1.00 0.00 H ATOM 1111 HA ASN A 72 -10.034 15.114 12.917 1.00 0.00 H ATOM 1112 1HB ASN A 72 -11.460 12.494 12.885 1.00 0.00 H ATOM 1113 2HB ASN A 72 -9.722 12.449 13.178 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -10.450 11.712 15.428 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -10.843 12.908 16.566 1.00 0.00 H ATOM 1116 N LYS A 73 -8.303 13.540 11.448 1.00 0.00 N ATOM 1117 CA LYS A 73 -7.352 13.202 10.351 1.00 0.00 C ATOM 1118 C LYS A 73 -6.496 12.000 10.759 1.00 0.00 C ATOM 1119 O LYS A 73 -5.799 12.032 11.754 1.00 0.00 O ATOM 1120 CB LYS A 73 -6.486 14.453 10.159 1.00 0.00 C ATOM 1121 CG LYS A 73 -6.140 15.063 11.519 1.00 0.00 C ATOM 1122 CD LYS A 73 -6.888 16.392 11.688 1.00 0.00 C ATOM 1123 CE LYS A 73 -6.039 17.548 11.148 1.00 0.00 C ATOM 1124 NZ LYS A 73 -4.692 17.353 11.748 1.00 0.00 N ATOM 1125 H LYS A 73 -8.033 13.431 12.383 1.00 0.00 H ATOM 1126 HA LYS A 73 -7.891 12.986 9.442 1.00 0.00 H ATOM 1127 1HB LYS A 73 -5.575 14.183 9.644 1.00 0.00 H ATOM 1128 2HB LYS A 73 -7.029 15.177 9.570 1.00 0.00 H ATOM 1129 1HG LYS A 73 -6.435 14.382 12.305 1.00 0.00 H ATOM 1130 2HG LYS A 73 -5.077 15.236 11.576 1.00 0.00 H ATOM 1131 1HD LYS A 73 -7.820 16.347 11.143 1.00 0.00 H ATOM 1132 2HD LYS A 73 -7.092 16.558 12.735 1.00 0.00 H ATOM 1133 1HE LYS A 73 -5.984 17.505 10.068 1.00 0.00 H ATOM 1134 2HE LYS A 73 -6.451 18.493 11.465 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -4.231 18.275 11.877 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -4.114 16.760 11.117 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -4.789 16.884 12.672 1.00 0.00 H ATOM 1138 N LEU A 74 -6.557 10.939 10.000 1.00 0.00 N ATOM 1139 CA LEU A 74 -5.760 9.721 10.333 1.00 0.00 C ATOM 1140 C LEU A 74 -4.379 10.106 10.866 1.00 0.00 C ATOM 1141 O LEU A 74 -3.765 11.048 10.406 1.00 0.00 O ATOM 1142 CB LEU A 74 -5.622 8.968 9.012 1.00 0.00 C ATOM 1143 CG LEU A 74 -5.746 7.465 9.260 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -5.899 6.741 7.920 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -4.489 6.961 9.972 1.00 0.00 C ATOM 1146 H LEU A 74 -7.133 10.941 9.208 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.285 9.111 11.051 1.00 0.00 H ATOM 1148 1HB LEU A 74 -6.399 9.288 8.334 1.00 0.00 H ATOM 1149 2HB LEU A 74 -4.657 9.180 8.581 1.00 0.00 H ATOM 1150 HG LEU A 74 -6.614 7.272 9.875 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -6.589 7.288 7.292 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -6.281 5.746 8.090 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -4.938 6.679 7.433 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -4.676 6.901 11.034 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -3.672 7.644 9.789 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -4.229 5.982 9.596 1.00 0.00 H ATOM 1157 N GLU A 75 -3.886 9.379 11.830 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.544 9.697 12.391 1.00 0.00 C ATOM 1159 C GLU A 75 -1.449 9.305 11.410 1.00 0.00 C ATOM 1160 O GLU A 75 -1.680 8.608 10.441 1.00 0.00 O ATOM 1161 CB GLU A 75 -2.423 8.866 13.658 1.00 0.00 C ATOM 1162 CG GLU A 75 -2.323 7.395 13.285 1.00 0.00 C ATOM 1163 CD GLU A 75 -3.381 6.600 14.052 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -3.288 6.549 15.267 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -4.267 6.058 13.412 1.00 0.00 O ATOM 1166 H GLU A 75 -4.398 8.622 12.184 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.467 10.734 12.634 1.00 0.00 H ATOM 1168 1HB GLU A 75 -1.535 9.160 14.199 1.00 0.00 H ATOM 1169 2HB GLU A 75 -3.285 9.021 14.274 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.484 7.284 12.222 1.00 0.00 H ATOM 1171 2HG GLU A 75 -1.347 7.033 13.542 1.00 0.00 H ATOM 1172 N LEU A 76 -0.255 9.734 11.674 1.00 0.00 N ATOM 1173 CA LEU A 76 0.876 9.380 10.782 1.00 0.00 C ATOM 1174 C LEU A 76 1.510 8.083 11.275 1.00 0.00 C ATOM 1175 O LEU A 76 2.563 7.682 10.821 1.00 0.00 O ATOM 1176 CB LEU A 76 1.863 10.542 10.906 1.00 0.00 C ATOM 1177 CG LEU A 76 1.428 11.680 9.986 1.00 0.00 C ATOM 1178 CD1 LEU A 76 2.434 12.828 10.079 1.00 0.00 C ATOM 1179 CD2 LEU A 76 1.369 11.171 8.545 1.00 0.00 C ATOM 1180 H LEU A 76 -0.102 10.278 12.474 1.00 0.00 H ATOM 1181 HA LEU A 76 0.542 9.280 9.762 1.00 0.00 H ATOM 1182 1HB LEU A 76 1.883 10.891 11.930 1.00 0.00 H ATOM 1183 2HB LEU A 76 2.850 10.207 10.621 1.00 0.00 H ATOM 1184 HG LEU A 76 0.450 12.032 10.286 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 2.351 13.452 9.201 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 3.434 12.426 10.142 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 2.227 13.419 10.960 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 1.805 11.907 7.885 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 0.341 11.001 8.266 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 1.922 10.246 8.468 1.00 0.00 H ATOM 1191 N ASN A 77 0.880 7.427 12.213 1.00 0.00 N ATOM 1192 CA ASN A 77 1.457 6.158 12.742 1.00 0.00 C ATOM 1193 C ASN A 77 0.528 4.977 12.448 1.00 0.00 C ATOM 1194 O ASN A 77 0.598 3.948 13.090 1.00 0.00 O ATOM 1195 CB ASN A 77 1.588 6.386 14.247 1.00 0.00 C ATOM 1196 CG ASN A 77 2.586 7.519 14.500 1.00 0.00 C ATOM 1197 OD1 ASN A 77 3.765 7.373 14.250 1.00 0.00 O ATOM 1198 ND2 ASN A 77 2.158 8.651 14.989 1.00 0.00 N ATOM 1199 H ASN A 77 0.029 7.775 12.574 1.00 0.00 H ATOM 1200 HA ASN A 77 2.430 5.984 12.313 1.00 0.00 H ATOM 1201 1HB ASN A 77 0.626 6.654 14.658 1.00 0.00 H ATOM 1202 2HB ASN A 77 1.944 5.484 14.720 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 1.207 8.768 15.191 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 2.788 9.384 15.151 1.00 0.00 H ATOM 1205 N GLU A 78 -0.335 5.109 11.476 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.254 3.984 11.142 1.00 0.00 C ATOM 1207 C GLU A 78 -1.332 3.792 9.622 1.00 0.00 C ATOM 1208 O GLU A 78 -1.291 2.684 9.126 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.614 4.397 11.703 1.00 0.00 C ATOM 1210 CG GLU A 78 -3.333 3.165 12.254 1.00 0.00 C ATOM 1211 CD GLU A 78 -3.289 3.188 13.782 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -2.452 3.894 14.320 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -4.093 2.501 14.388 1.00 0.00 O ATOM 1214 H GLU A 78 -0.373 5.943 10.964 1.00 0.00 H ATOM 1215 HA GLU A 78 -0.921 3.074 11.618 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.471 5.115 12.497 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.209 4.840 10.919 1.00 0.00 H ATOM 1218 1HG GLU A 78 -4.361 3.169 11.922 1.00 0.00 H ATOM 1219 2HG GLU A 78 -2.844 2.271 11.896 1.00 0.00 H ATOM 1220 N GLY A 79 -1.441 4.863 8.880 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.517 4.734 7.395 1.00 0.00 C ATOM 1222 C GLY A 79 -0.208 5.226 6.774 1.00 0.00 C ATOM 1223 O GLY A 79 0.664 5.721 7.461 1.00 0.00 O ATOM 1224 H GLY A 79 -1.470 5.749 9.298 1.00 0.00 H ATOM 1225 1HA GLY A 79 -1.675 3.697 7.131 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.336 5.330 7.022 1.00 0.00 H ATOM 1227 N PHE A 80 -0.058 5.099 5.482 1.00 0.00 N ATOM 1228 CA PHE A 80 1.203 5.568 4.838 1.00 0.00 C ATOM 1229 C PHE A 80 0.979 5.827 3.346 1.00 0.00 C ATOM 1230 O PHE A 80 0.112 5.243 2.726 1.00 0.00 O ATOM 1231 CB PHE A 80 2.210 4.435 5.046 1.00 0.00 C ATOM 1232 CG PHE A 80 1.709 3.177 4.380 1.00 0.00 C ATOM 1233 CD1 PHE A 80 0.573 2.525 4.876 1.00 0.00 C ATOM 1234 CD2 PHE A 80 2.381 2.662 3.266 1.00 0.00 C ATOM 1235 CE1 PHE A 80 0.112 1.358 4.259 1.00 0.00 C ATOM 1236 CE2 PHE A 80 1.920 1.494 2.648 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.785 0.842 3.144 1.00 0.00 C ATOM 1238 H PHE A 80 -0.772 4.698 4.938 1.00 0.00 H ATOM 1239 HA PHE A 80 1.558 6.464 5.322 1.00 0.00 H ATOM 1240 1HB PHE A 80 3.161 4.715 4.617 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.332 4.255 6.103 1.00 0.00 H ATOM 1242 HD1 PHE A 80 0.054 2.923 5.736 1.00 0.00 H ATOM 1243 HD2 PHE A 80 3.257 3.165 2.885 1.00 0.00 H ATOM 1244 HE1 PHE A 80 -0.764 0.854 4.641 1.00 0.00 H ATOM 1245 HE2 PHE A 80 2.439 1.096 1.789 1.00 0.00 H ATOM 1246 HZ PHE A 80 0.429 -0.059 2.668 1.00 0.00 H ATOM 1247 N LYS A 81 1.754 6.704 2.770 1.00 0.00 N ATOM 1248 CA LYS A 81 1.589 7.013 1.321 1.00 0.00 C ATOM 1249 C LYS A 81 2.509 6.131 0.476 1.00 0.00 C ATOM 1250 O LYS A 81 3.707 6.095 0.676 1.00 0.00 O ATOM 1251 CB LYS A 81 1.990 8.483 1.182 1.00 0.00 C ATOM 1252 CG LYS A 81 2.024 8.864 -0.298 1.00 0.00 C ATOM 1253 CD LYS A 81 2.759 10.195 -0.468 1.00 0.00 C ATOM 1254 CE LYS A 81 2.844 10.542 -1.956 1.00 0.00 C ATOM 1255 NZ LYS A 81 1.636 11.373 -2.224 1.00 0.00 N ATOM 1256 H LYS A 81 2.443 7.164 3.292 1.00 0.00 H ATOM 1257 HA LYS A 81 0.561 6.883 1.022 1.00 0.00 H ATOM 1258 1HB LYS A 81 1.270 9.102 1.699 1.00 0.00 H ATOM 1259 2HB LYS A 81 2.969 8.631 1.613 1.00 0.00 H ATOM 1260 1HG LYS A 81 2.539 8.095 -0.856 1.00 0.00 H ATOM 1261 2HG LYS A 81 1.013 8.963 -0.668 1.00 0.00 H ATOM 1262 1HD LYS A 81 2.219 10.973 0.054 1.00 0.00 H ATOM 1263 2HD LYS A 81 3.756 10.112 -0.062 1.00 0.00 H ATOM 1264 1HE LYS A 81 3.746 11.102 -2.162 1.00 0.00 H ATOM 1265 2HE LYS A 81 2.813 9.645 -2.553 1.00 0.00 H ATOM 1266 1HZ LYS A 81 1.613 11.638 -3.228 1.00 0.00 H ATOM 1267 2HZ LYS A 81 1.671 12.233 -1.639 1.00 0.00 H ATOM 1268 3HZ LYS A 81 0.782 10.829 -1.992 1.00 0.00 H ATOM 1269 N ALA A 82 1.960 5.423 -0.471 1.00 0.00 N ATOM 1270 CA ALA A 82 2.806 4.550 -1.332 1.00 0.00 C ATOM 1271 C ALA A 82 2.661 4.962 -2.796 1.00 0.00 C ATOM 1272 O ALA A 82 1.762 5.696 -3.157 1.00 0.00 O ATOM 1273 CB ALA A 82 2.266 3.136 -1.120 1.00 0.00 C ATOM 1274 H ALA A 82 0.993 5.469 -0.622 1.00 0.00 H ATOM 1275 HA ALA A 82 3.838 4.600 -1.025 1.00 0.00 H ATOM 1276 1HB ALA A 82 1.616 3.125 -0.257 1.00 0.00 H ATOM 1277 2HB ALA A 82 3.089 2.456 -0.960 1.00 0.00 H ATOM 1278 3HB ALA A 82 1.709 2.830 -1.993 1.00 0.00 H ATOM 1279 N ILE A 83 3.533 4.497 -3.645 1.00 0.00 N ATOM 1280 CA ILE A 83 3.428 4.869 -5.082 1.00 0.00 C ATOM 1281 C ILE A 83 3.769 3.676 -5.973 1.00 0.00 C ATOM 1282 O ILE A 83 4.589 2.845 -5.635 1.00 0.00 O ATOM 1283 CB ILE A 83 4.449 5.986 -5.289 1.00 0.00 C ATOM 1284 CG1 ILE A 83 5.845 5.482 -4.920 1.00 0.00 C ATOM 1285 CG2 ILE A 83 4.089 7.182 -4.408 1.00 0.00 C ATOM 1286 CD1 ILE A 83 6.439 4.715 -6.100 1.00 0.00 C ATOM 1287 H ILE A 83 4.251 3.904 -3.340 1.00 0.00 H ATOM 1288 HA ILE A 83 2.438 5.233 -5.307 1.00 0.00 H ATOM 1289 HB ILE A 83 4.437 6.287 -6.324 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 6.479 6.324 -4.681 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 5.777 4.828 -4.064 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 3.021 7.208 -4.256 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.406 8.092 -4.894 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 4.588 7.088 -3.456 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.545 3.674 -5.835 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 7.408 5.124 -6.344 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 5.785 4.804 -6.954 1.00 0.00 H ATOM 1298 N MET A 84 3.144 3.593 -7.112 1.00 0.00 N ATOM 1299 CA MET A 84 3.424 2.463 -8.037 1.00 0.00 C ATOM 1300 C MET A 84 3.580 2.986 -9.460 1.00 0.00 C ATOM 1301 O MET A 84 2.737 3.705 -9.962 1.00 0.00 O ATOM 1302 CB MET A 84 2.195 1.568 -7.941 1.00 0.00 C ATOM 1303 CG MET A 84 2.616 0.100 -8.011 1.00 0.00 C ATOM 1304 SD MET A 84 1.141 -0.951 -8.087 1.00 0.00 S ATOM 1305 CE MET A 84 0.089 0.040 -6.995 1.00 0.00 C ATOM 1306 H MET A 84 2.489 4.276 -7.361 1.00 0.00 H ATOM 1307 HA MET A 84 4.303 1.923 -7.728 1.00 0.00 H ATOM 1308 1HB MET A 84 1.690 1.755 -7.005 1.00 0.00 H ATOM 1309 2HB MET A 84 1.527 1.788 -8.761 1.00 0.00 H ATOM 1310 1HG MET A 84 3.217 -0.061 -8.894 1.00 0.00 H ATOM 1311 2HG MET A 84 3.191 -0.152 -7.133 1.00 0.00 H ATOM 1312 1HE MET A 84 0.580 0.162 -6.038 1.00 0.00 H ATOM 1313 2HE MET A 84 -0.855 -0.460 -6.852 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.082 1.010 -7.445 1.00 0.00 H ATOM 1315 N TYR A 85 4.638 2.628 -10.123 1.00 0.00 N ATOM 1316 CA TYR A 85 4.816 3.109 -11.517 1.00 0.00 C ATOM 1317 C TYR A 85 3.510 2.896 -12.282 1.00 0.00 C ATOM 1318 O TYR A 85 2.854 1.884 -12.135 1.00 0.00 O ATOM 1319 CB TYR A 85 5.942 2.254 -12.104 1.00 0.00 C ATOM 1320 CG TYR A 85 7.091 2.197 -11.127 1.00 0.00 C ATOM 1321 CD1 TYR A 85 7.366 1.010 -10.438 1.00 0.00 C ATOM 1322 CD2 TYR A 85 7.875 3.335 -10.902 1.00 0.00 C ATOM 1323 CE1 TYR A 85 8.425 0.961 -9.524 1.00 0.00 C ATOM 1324 CE2 TYR A 85 8.935 3.286 -9.989 1.00 0.00 C ATOM 1325 CZ TYR A 85 9.211 2.099 -9.300 1.00 0.00 C ATOM 1326 OH TYR A 85 10.256 2.050 -8.399 1.00 0.00 O ATOM 1327 H TYR A 85 5.302 2.040 -9.707 1.00 0.00 H ATOM 1328 HA TYR A 85 5.095 4.150 -11.527 1.00 0.00 H ATOM 1329 1HB TYR A 85 5.577 1.256 -12.289 1.00 0.00 H ATOM 1330 2HB TYR A 85 6.281 2.691 -13.032 1.00 0.00 H ATOM 1331 HD1 TYR A 85 6.761 0.132 -10.610 1.00 0.00 H ATOM 1332 HD2 TYR A 85 7.662 4.251 -11.433 1.00 0.00 H ATOM 1333 HE1 TYR A 85 8.637 0.045 -8.991 1.00 0.00 H ATOM 1334 HE2 TYR A 85 9.540 4.165 -9.817 1.00 0.00 H ATOM 1335 HH TYR A 85 11.056 1.835 -8.884 1.00 0.00 H ATOM 1336 N LYS A 86 3.115 3.843 -13.082 1.00 0.00 N ATOM 1337 CA LYS A 86 1.835 3.686 -13.833 1.00 0.00 C ATOM 1338 C LYS A 86 1.782 2.319 -14.515 1.00 0.00 C ATOM 1339 O LYS A 86 0.795 1.618 -14.428 1.00 0.00 O ATOM 1340 CB LYS A 86 1.846 4.807 -14.872 1.00 0.00 C ATOM 1341 CG LYS A 86 1.479 6.128 -14.196 1.00 0.00 C ATOM 1342 CD LYS A 86 2.297 7.266 -14.812 1.00 0.00 C ATOM 1343 CE LYS A 86 3.517 7.552 -13.934 1.00 0.00 C ATOM 1344 NZ LYS A 86 4.691 7.256 -14.802 1.00 0.00 N ATOM 1345 H LYS A 86 3.647 4.662 -13.176 1.00 0.00 H ATOM 1346 HA LYS A 86 0.992 3.802 -13.173 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.832 4.885 -15.308 1.00 0.00 H ATOM 1348 2HB LYS A 86 1.126 4.588 -15.646 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.426 6.323 -14.338 1.00 0.00 H ATOM 1350 2HG LYS A 86 1.694 6.064 -13.140 1.00 0.00 H ATOM 1351 1HD LYS A 86 2.622 6.981 -15.802 1.00 0.00 H ATOM 1352 2HD LYS A 86 1.686 8.154 -14.876 1.00 0.00 H ATOM 1353 1HE LYS A 86 3.524 8.589 -13.628 1.00 0.00 H ATOM 1354 2HE LYS A 86 3.522 6.903 -13.072 1.00 0.00 H ATOM 1355 1HZ LYS A 86 4.543 6.348 -15.287 1.00 0.00 H ATOM 1356 2HZ LYS A 86 5.550 7.202 -14.217 1.00 0.00 H ATOM 1357 3HZ LYS A 86 4.797 8.010 -15.510 1.00 0.00 H ATOM 1358 N ASN A 87 2.828 1.923 -15.180 1.00 0.00 N ATOM 1359 CA ASN A 87 2.802 0.590 -15.840 1.00 0.00 C ATOM 1360 C ASN A 87 2.568 -0.492 -14.788 1.00 0.00 C ATOM 1361 O ASN A 87 1.685 -1.315 -14.921 1.00 0.00 O ATOM 1362 CB ASN A 87 4.175 0.432 -16.496 1.00 0.00 C ATOM 1363 CG ASN A 87 3.999 0.204 -17.996 1.00 0.00 C ATOM 1364 OD1 ASN A 87 3.270 0.922 -18.651 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.642 -0.772 -18.572 1.00 0.00 N ATOM 1366 H ASN A 87 3.624 2.491 -15.238 1.00 0.00 H ATOM 1367 HA ASN A 87 2.023 0.558 -16.586 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.759 1.326 -16.333 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.686 -0.416 -16.066 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.231 -1.352 -18.045 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.536 -0.926 -19.531 1.00 0.00 H ATOM 1372 N GLN A 88 3.331 -0.485 -13.730 1.00 0.00 N ATOM 1373 CA GLN A 88 3.118 -1.502 -12.668 1.00 0.00 C ATOM 1374 C GLN A 88 1.732 -1.288 -12.058 1.00 0.00 C ATOM 1375 O GLN A 88 1.122 -2.195 -11.529 1.00 0.00 O ATOM 1376 CB GLN A 88 4.219 -1.243 -11.638 1.00 0.00 C ATOM 1377 CG GLN A 88 5.142 -2.461 -11.555 1.00 0.00 C ATOM 1378 CD GLN A 88 4.382 -3.639 -10.942 1.00 0.00 C ATOM 1379 OE1 GLN A 88 3.467 -3.448 -10.167 1.00 0.00 O ATOM 1380 NE2 GLN A 88 4.726 -4.857 -11.257 1.00 0.00 N ATOM 1381 H GLN A 88 4.026 0.199 -13.627 1.00 0.00 H ATOM 1382 HA GLN A 88 3.207 -2.499 -13.071 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.791 -0.378 -11.938 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.775 -1.062 -10.672 1.00 0.00 H ATOM 1385 1HG GLN A 88 5.479 -2.726 -12.547 1.00 0.00 H ATOM 1386 2HG GLN A 88 5.996 -2.225 -10.937 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 5.466 -5.012 -11.881 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 4.242 -5.618 -10.873 1.00 0.00 H ATOM 1389 N PHE A 89 1.226 -0.085 -12.149 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.127 0.202 -11.599 1.00 0.00 C ATOM 1391 C PHE A 89 -1.189 -0.394 -12.528 1.00 0.00 C ATOM 1392 O PHE A 89 -2.136 -1.013 -12.082 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.225 1.733 -11.557 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.674 2.158 -11.653 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.441 2.310 -10.492 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.246 2.391 -12.908 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -3.783 2.696 -10.588 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.589 2.778 -13.004 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.357 2.930 -11.844 1.00 0.00 C ATOM 1400 H PHE A 89 1.732 0.627 -12.593 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.224 -0.203 -10.605 1.00 0.00 H ATOM 1402 1HB PHE A 89 0.195 2.093 -10.631 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.327 2.150 -12.387 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -1.998 2.130 -9.524 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -1.653 2.272 -13.802 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -4.377 2.814 -9.694 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.030 2.958 -13.973 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.393 3.228 -11.919 1.00 0.00 H ATOM 1409 N GLU A 90 -1.036 -0.233 -13.817 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.036 -0.816 -14.744 1.00 0.00 C ATOM 1411 C GLU A 90 -2.168 -2.292 -14.429 1.00 0.00 C ATOM 1412 O GLU A 90 -3.245 -2.815 -14.222 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.443 -0.627 -16.137 1.00 0.00 C ATOM 1414 CG GLU A 90 -0.927 0.798 -16.292 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.711 1.510 -17.395 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -1.105 2.275 -18.126 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -2.905 1.278 -17.490 1.00 0.00 O ATOM 1418 H GLU A 90 -0.259 0.251 -14.173 1.00 0.00 H ATOM 1419 HA GLU A 90 -2.986 -0.314 -14.661 1.00 0.00 H ATOM 1420 1HB GLU A 90 -0.630 -1.323 -16.281 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.200 -0.807 -16.866 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.057 1.321 -15.360 1.00 0.00 H ATOM 1423 2HG GLU A 90 0.120 0.774 -16.550 1.00 0.00 H ATOM 1424 N THR A 91 -1.058 -2.957 -14.372 1.00 0.00 N ATOM 1425 CA THR A 91 -1.077 -4.407 -14.047 1.00 0.00 C ATOM 1426 C THR A 91 -1.860 -4.624 -12.749 1.00 0.00 C ATOM 1427 O THR A 91 -2.731 -5.466 -12.675 1.00 0.00 O ATOM 1428 CB THR A 91 0.391 -4.795 -13.866 1.00 0.00 C ATOM 1429 OG1 THR A 91 1.201 -3.978 -14.700 1.00 0.00 O ATOM 1430 CG2 THR A 91 0.584 -6.262 -14.246 1.00 0.00 C ATOM 1431 H THR A 91 -0.207 -2.489 -14.532 1.00 0.00 H ATOM 1432 HA THR A 91 -1.515 -4.972 -14.853 1.00 0.00 H ATOM 1433 HB THR A 91 0.677 -4.654 -12.835 1.00 0.00 H ATOM 1434 HG1 THR A 91 2.039 -4.428 -14.829 1.00 0.00 H ATOM 1435 1HG2 THR A 91 1.556 -6.392 -14.698 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -0.182 -6.554 -14.951 1.00 0.00 H ATOM 1437 3HG2 THR A 91 0.512 -6.877 -13.361 1.00 0.00 H ATOM 1438 N PHE A 92 -1.565 -3.858 -11.730 1.00 0.00 N ATOM 1439 CA PHE A 92 -2.294 -4.006 -10.439 1.00 0.00 C ATOM 1440 C PHE A 92 -3.787 -3.700 -10.643 1.00 0.00 C ATOM 1441 O PHE A 92 -4.644 -4.311 -10.039 1.00 0.00 O ATOM 1442 CB PHE A 92 -1.615 -2.989 -9.503 1.00 0.00 C ATOM 1443 CG PHE A 92 -2.627 -2.290 -8.625 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -2.635 -0.894 -8.553 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -3.551 -3.036 -7.883 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -3.568 -0.239 -7.739 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.485 -2.382 -7.070 1.00 0.00 C ATOM 1448 CZ PHE A 92 -4.494 -0.982 -6.998 1.00 0.00 C ATOM 1449 H PHE A 92 -0.865 -3.175 -11.815 1.00 0.00 H ATOM 1450 HA PHE A 92 -2.167 -5.001 -10.048 1.00 0.00 H ATOM 1451 1HB PHE A 92 -0.903 -3.506 -8.878 1.00 0.00 H ATOM 1452 2HB PHE A 92 -1.093 -2.253 -10.098 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -1.922 -0.322 -9.127 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -3.544 -4.115 -7.940 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -3.573 0.840 -7.685 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -5.201 -2.956 -6.498 1.00 0.00 H ATOM 1457 HZ PHE A 92 -5.213 -0.476 -6.371 1.00 0.00 H ATOM 1458 N ASP A 93 -4.099 -2.761 -11.494 1.00 0.00 N ATOM 1459 CA ASP A 93 -5.529 -2.422 -11.736 1.00 0.00 C ATOM 1460 C ASP A 93 -6.177 -3.481 -12.627 1.00 0.00 C ATOM 1461 O ASP A 93 -7.328 -3.834 -12.452 1.00 0.00 O ATOM 1462 CB ASP A 93 -5.493 -1.067 -12.444 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.039 0.016 -11.512 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -5.921 -0.151 -10.310 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -6.565 0.995 -12.016 1.00 0.00 O ATOM 1466 H ASP A 93 -3.395 -2.281 -11.976 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.065 -2.340 -10.804 1.00 0.00 H ATOM 1468 1HB ASP A 93 -4.473 -0.830 -12.712 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.096 -1.111 -13.336 1.00 0.00 H ATOM 1470 N SER A 94 -5.454 -3.993 -13.583 1.00 0.00 N ATOM 1471 CA SER A 94 -6.043 -5.029 -14.476 1.00 0.00 C ATOM 1472 C SER A 94 -6.660 -6.149 -13.641 1.00 0.00 C ATOM 1473 O SER A 94 -7.825 -6.461 -13.781 1.00 0.00 O ATOM 1474 CB SER A 94 -4.878 -5.552 -15.317 1.00 0.00 C ATOM 1475 OG SER A 94 -5.208 -6.836 -15.826 1.00 0.00 O ATOM 1476 H SER A 94 -4.527 -3.697 -13.713 1.00 0.00 H ATOM 1477 HA SER A 94 -6.794 -4.587 -15.112 1.00 0.00 H ATOM 1478 1HB SER A 94 -4.696 -4.880 -16.139 1.00 0.00 H ATOM 1479 2HB SER A 94 -3.990 -5.612 -14.701 1.00 0.00 H ATOM 1480 HG SER A 94 -4.400 -7.352 -15.878 1.00 0.00 H ATOM 1481 N LYS A 95 -5.909 -6.746 -12.753 1.00 0.00 N ATOM 1482 CA LYS A 95 -6.508 -7.819 -11.914 1.00 0.00 C ATOM 1483 C LYS A 95 -7.666 -7.215 -11.134 1.00 0.00 C ATOM 1484 O LYS A 95 -8.687 -7.837 -10.915 1.00 0.00 O ATOM 1485 CB LYS A 95 -5.400 -8.289 -10.980 1.00 0.00 C ATOM 1486 CG LYS A 95 -4.235 -8.794 -11.824 1.00 0.00 C ATOM 1487 CD LYS A 95 -2.933 -8.596 -11.058 1.00 0.00 C ATOM 1488 CE LYS A 95 -2.781 -7.114 -10.741 1.00 0.00 C ATOM 1489 NZ LYS A 95 -2.672 -7.038 -9.258 1.00 0.00 N ATOM 1490 H LYS A 95 -4.975 -6.479 -12.629 1.00 0.00 H ATOM 1491 HA LYS A 95 -6.844 -8.632 -12.530 1.00 0.00 H ATOM 1492 1HB LYS A 95 -5.077 -7.468 -10.358 1.00 0.00 H ATOM 1493 2HB LYS A 95 -5.768 -9.092 -10.359 1.00 0.00 H ATOM 1494 1HG LYS A 95 -4.375 -9.841 -12.044 1.00 0.00 H ATOM 1495 2HG LYS A 95 -4.200 -8.230 -12.745 1.00 0.00 H ATOM 1496 1HD LYS A 95 -2.961 -9.166 -10.141 1.00 0.00 H ATOM 1497 2HD LYS A 95 -2.101 -8.922 -11.665 1.00 0.00 H ATOM 1498 1HE LYS A 95 -1.888 -6.720 -11.209 1.00 0.00 H ATOM 1499 2HE LYS A 95 -3.654 -6.572 -11.080 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -3.129 -7.868 -8.832 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -3.143 -6.173 -8.922 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -1.670 -7.017 -8.985 1.00 0.00 H ATOM 1503 N LEU A 96 -7.513 -5.983 -10.735 1.00 0.00 N ATOM 1504 CA LEU A 96 -8.599 -5.294 -9.991 1.00 0.00 C ATOM 1505 C LEU A 96 -9.840 -5.179 -10.877 1.00 0.00 C ATOM 1506 O LEU A 96 -10.946 -5.438 -10.447 1.00 0.00 O ATOM 1507 CB LEU A 96 -8.036 -3.908 -9.687 1.00 0.00 C ATOM 1508 CG LEU A 96 -7.800 -3.768 -8.184 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -7.441 -2.318 -7.860 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -9.072 -4.155 -7.427 1.00 0.00 C ATOM 1511 H LEU A 96 -6.682 -5.502 -10.942 1.00 0.00 H ATOM 1512 HA LEU A 96 -8.828 -5.814 -9.074 1.00 0.00 H ATOM 1513 1HB LEU A 96 -7.103 -3.777 -10.213 1.00 0.00 H ATOM 1514 2HB LEU A 96 -8.737 -3.157 -10.011 1.00 0.00 H ATOM 1515 HG LEU A 96 -6.989 -4.417 -7.889 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -6.470 -2.087 -8.270 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -7.421 -2.184 -6.788 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -8.181 -1.659 -8.292 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -9.932 -3.986 -8.059 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -9.157 -3.552 -6.535 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -9.025 -5.198 -7.153 1.00 0.00 H ATOM 1522 N ARG A 97 -9.667 -4.791 -12.113 1.00 0.00 N ATOM 1523 CA ARG A 97 -10.847 -4.660 -13.017 1.00 0.00 C ATOM 1524 C ARG A 97 -11.668 -5.950 -13.016 1.00 0.00 C ATOM 1525 O ARG A 97 -12.837 -5.950 -13.346 1.00 0.00 O ATOM 1526 CB ARG A 97 -10.267 -4.404 -14.407 1.00 0.00 C ATOM 1527 CG ARG A 97 -9.682 -2.992 -14.464 1.00 0.00 C ATOM 1528 CD ARG A 97 -8.886 -2.823 -15.759 1.00 0.00 C ATOM 1529 NE ARG A 97 -9.701 -1.897 -16.596 1.00 0.00 N ATOM 1530 CZ ARG A 97 -9.347 -1.653 -17.830 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -8.977 -2.633 -18.607 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -9.363 -0.430 -18.285 1.00 0.00 N ATOM 1533 H ARG A 97 -8.761 -4.582 -12.447 1.00 0.00 H ATOM 1534 HA ARG A 97 -11.461 -3.829 -12.716 1.00 0.00 H ATOM 1535 1HB ARG A 97 -9.493 -5.127 -14.614 1.00 0.00 H ATOM 1536 2HB ARG A 97 -11.052 -4.495 -15.143 1.00 0.00 H ATOM 1537 1HG ARG A 97 -10.484 -2.268 -14.434 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.027 -2.840 -13.619 1.00 0.00 H ATOM 1539 1HD ARG A 97 -7.917 -2.391 -15.550 1.00 0.00 H ATOM 1540 2HD ARG A 97 -8.776 -3.772 -16.260 1.00 0.00 H ATOM 1541 HE ARG A 97 -10.501 -1.471 -16.222 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -8.965 -3.570 -18.259 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -8.702 -2.446 -19.550 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -9.647 0.322 -17.691 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -9.089 -0.244 -19.229 1.00 0.00 H ATOM 1546 N LYS A 98 -11.073 -7.052 -12.652 1.00 0.00 N ATOM 1547 CA LYS A 98 -11.840 -8.326 -12.641 1.00 0.00 C ATOM 1548 C LYS A 98 -12.611 -8.458 -11.340 1.00 0.00 C ATOM 1549 O LYS A 98 -13.611 -9.144 -11.253 1.00 0.00 O ATOM 1550 CB LYS A 98 -10.793 -9.430 -12.765 1.00 0.00 C ATOM 1551 CG LYS A 98 -9.766 -9.048 -13.833 1.00 0.00 C ATOM 1552 CD LYS A 98 -10.444 -8.991 -15.201 1.00 0.00 C ATOM 1553 CE LYS A 98 -9.540 -8.243 -16.185 1.00 0.00 C ATOM 1554 NZ LYS A 98 -8.472 -9.219 -16.542 1.00 0.00 N ATOM 1555 H LYS A 98 -10.131 -7.042 -12.388 1.00 0.00 H ATOM 1556 HA LYS A 98 -12.512 -8.354 -13.465 1.00 0.00 H ATOM 1557 1HB LYS A 98 -10.294 -9.559 -11.816 1.00 0.00 H ATOM 1558 2HB LYS A 98 -11.275 -10.354 -13.046 1.00 0.00 H ATOM 1559 1HG LYS A 98 -9.342 -8.085 -13.603 1.00 0.00 H ATOM 1560 2HG LYS A 98 -8.984 -9.782 -13.853 1.00 0.00 H ATOM 1561 1HD LYS A 98 -10.621 -9.994 -15.560 1.00 0.00 H ATOM 1562 2HD LYS A 98 -11.385 -8.468 -15.113 1.00 0.00 H ATOM 1563 1HE LYS A 98 -10.100 -7.955 -17.064 1.00 0.00 H ATOM 1564 2HE LYS A 98 -9.105 -7.376 -15.712 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -8.008 -8.920 -17.424 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -8.894 -10.162 -16.672 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -7.767 -9.257 -15.780 1.00 0.00 H ATOM 1568 N ILE A 99 -12.157 -7.787 -10.339 1.00 0.00 N ATOM 1569 CA ILE A 99 -12.854 -7.834 -9.029 1.00 0.00 C ATOM 1570 C ILE A 99 -13.723 -6.589 -8.885 1.00 0.00 C ATOM 1571 O ILE A 99 -14.516 -6.470 -7.973 1.00 0.00 O ATOM 1572 CB ILE A 99 -11.738 -7.837 -7.984 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -10.638 -8.815 -8.408 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -12.304 -8.269 -6.630 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -9.407 -8.611 -7.524 1.00 0.00 C ATOM 1576 H ILE A 99 -11.360 -7.235 -10.456 1.00 0.00 H ATOM 1577 HA ILE A 99 -13.449 -8.730 -8.945 1.00 0.00 H ATOM 1578 HB ILE A 99 -11.325 -6.842 -7.901 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -10.997 -9.828 -8.301 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -10.372 -8.633 -9.437 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -13.051 -7.559 -6.307 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -11.506 -8.307 -5.902 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -12.752 -9.247 -6.722 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -8.934 -9.565 -7.340 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -9.707 -8.172 -6.584 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -8.710 -7.955 -8.023 1.00 0.00 H ATOM 1587 N PHE A 100 -13.567 -5.651 -9.780 1.00 0.00 N ATOM 1588 CA PHE A 100 -14.369 -4.404 -9.695 1.00 0.00 C ATOM 1589 C PHE A 100 -14.833 -3.959 -11.087 1.00 0.00 C ATOM 1590 O PHE A 100 -15.462 -2.931 -11.236 1.00 0.00 O ATOM 1591 CB PHE A 100 -13.405 -3.388 -9.103 1.00 0.00 C ATOM 1592 CG PHE A 100 -13.857 -3.017 -7.712 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -13.404 -3.757 -6.613 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -14.729 -1.940 -7.520 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -13.821 -3.418 -5.320 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -15.147 -1.600 -6.226 1.00 0.00 C ATOM 1597 CZ PHE A 100 -14.692 -2.339 -5.127 1.00 0.00 C ATOM 1598 H PHE A 100 -12.912 -5.761 -10.501 1.00 0.00 H ATOM 1599 HA PHE A 100 -15.212 -4.539 -9.037 1.00 0.00 H ATOM 1600 1HB PHE A 100 -12.414 -3.818 -9.058 1.00 0.00 H ATOM 1601 2HB PHE A 100 -13.386 -2.513 -9.726 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -12.732 -4.590 -6.764 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -15.081 -1.370 -8.367 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -13.471 -3.988 -4.472 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -15.819 -0.767 -6.078 1.00 0.00 H ATOM 1606 HZ PHE A 100 -15.014 -2.077 -4.130 1.00 0.00 H ATOM 1607 N ASN A 101 -14.526 -4.725 -12.107 1.00 0.00 N ATOM 1608 CA ASN A 101 -14.951 -4.359 -13.493 1.00 0.00 C ATOM 1609 C ASN A 101 -14.418 -2.980 -13.902 1.00 0.00 C ATOM 1610 O ASN A 101 -14.780 -2.444 -14.930 1.00 0.00 O ATOM 1611 CB ASN A 101 -16.467 -4.339 -13.415 1.00 0.00 C ATOM 1612 CG ASN A 101 -17.044 -3.640 -14.647 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -16.898 -4.118 -15.754 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -17.697 -2.520 -14.499 1.00 0.00 N ATOM 1615 H ASN A 101 -14.022 -5.546 -11.959 1.00 0.00 H ATOM 1616 HA ASN A 101 -14.631 -5.108 -14.195 1.00 0.00 H ATOM 1617 1HB ASN A 101 -16.836 -5.352 -13.366 1.00 0.00 H ATOM 1618 2HB ASN A 101 -16.757 -3.806 -12.529 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -17.814 -2.136 -13.605 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -18.070 -2.063 -15.282 1.00 0.00 H ATOM 1621 N ASN A 102 -13.562 -2.409 -13.110 1.00 0.00 N ATOM 1622 CA ASN A 102 -12.998 -1.068 -13.449 1.00 0.00 C ATOM 1623 C ASN A 102 -11.596 -0.910 -12.858 1.00 0.00 C ATOM 1624 O ASN A 102 -10.997 -1.852 -12.383 1.00 0.00 O ATOM 1625 CB ASN A 102 -13.948 -0.055 -12.811 1.00 0.00 C ATOM 1626 CG ASN A 102 -14.925 0.473 -13.863 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -15.077 -0.114 -14.916 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -15.598 1.564 -13.621 1.00 0.00 N ATOM 1629 H ASN A 102 -13.288 -2.864 -12.295 1.00 0.00 H ATOM 1630 HA ASN A 102 -12.976 -0.927 -14.519 1.00 0.00 H ATOM 1631 1HB ASN A 102 -14.500 -0.532 -12.014 1.00 0.00 H ATOM 1632 2HB ASN A 102 -13.375 0.770 -12.408 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -15.475 2.037 -12.771 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -16.226 1.911 -14.288 1.00 0.00 H ATOM 1635 N GLY A 103 -11.071 0.283 -12.873 1.00 0.00 N ATOM 1636 CA GLY A 103 -9.713 0.506 -12.305 1.00 0.00 C ATOM 1637 C GLY A 103 -9.794 1.568 -11.208 1.00 0.00 C ATOM 1638 O GLY A 103 -10.766 2.290 -11.103 1.00 0.00 O ATOM 1639 H GLY A 103 -11.572 1.033 -13.255 1.00 0.00 H ATOM 1640 1HA GLY A 103 -9.341 -0.419 -11.887 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.047 0.845 -13.083 1.00 0.00 H ATOM 1642 N LEU A 104 -8.784 1.675 -10.393 1.00 0.00 N ATOM 1643 CA LEU A 104 -8.811 2.698 -9.309 1.00 0.00 C ATOM 1644 C LEU A 104 -9.312 4.033 -9.864 1.00 0.00 C ATOM 1645 O LEU A 104 -10.133 4.700 -9.266 1.00 0.00 O ATOM 1646 CB LEU A 104 -7.360 2.819 -8.848 1.00 0.00 C ATOM 1647 CG LEU A 104 -7.211 2.181 -7.469 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -7.815 0.778 -7.494 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -5.726 2.088 -7.110 1.00 0.00 C ATOM 1650 H LEU A 104 -8.006 1.086 -10.494 1.00 0.00 H ATOM 1651 HA LEU A 104 -9.434 2.368 -8.492 1.00 0.00 H ATOM 1652 1HB LEU A 104 -6.716 2.311 -9.552 1.00 0.00 H ATOM 1653 2HB LEU A 104 -7.083 3.860 -8.794 1.00 0.00 H ATOM 1654 HG LEU A 104 -7.726 2.782 -6.734 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -7.627 0.322 -8.455 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -8.881 0.841 -7.329 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -7.366 0.177 -6.717 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -5.593 1.371 -6.314 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -5.373 3.056 -6.786 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -5.165 1.772 -7.977 1.00 0.00 H ATOM 1661 N ARG A 105 -8.819 4.427 -11.004 1.00 0.00 N ATOM 1662 CA ARG A 105 -9.256 5.720 -11.606 1.00 0.00 C ATOM 1663 C ARG A 105 -10.783 5.776 -11.749 1.00 0.00 C ATOM 1664 O ARG A 105 -11.396 6.794 -11.500 1.00 0.00 O ATOM 1665 CB ARG A 105 -8.591 5.773 -12.983 1.00 0.00 C ATOM 1666 CG ARG A 105 -8.689 4.405 -13.657 1.00 0.00 C ATOM 1667 CD ARG A 105 -7.283 3.859 -13.906 1.00 0.00 C ATOM 1668 NE ARG A 105 -7.274 3.460 -15.341 1.00 0.00 N ATOM 1669 CZ ARG A 105 -8.053 2.498 -15.756 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -7.650 1.257 -15.691 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -9.236 2.775 -16.234 1.00 0.00 N ATOM 1672 H ARG A 105 -8.155 3.872 -11.465 1.00 0.00 H ATOM 1673 HA ARG A 105 -8.908 6.542 -11.008 1.00 0.00 H ATOM 1674 1HB ARG A 105 -9.092 6.510 -13.592 1.00 0.00 H ATOM 1675 2HB ARG A 105 -7.553 6.044 -12.871 1.00 0.00 H ATOM 1676 1HG ARG A 105 -9.231 3.729 -13.016 1.00 0.00 H ATOM 1677 2HG ARG A 105 -9.208 4.505 -14.598 1.00 0.00 H ATOM 1678 1HD ARG A 105 -6.544 4.627 -13.722 1.00 0.00 H ATOM 1679 2HD ARG A 105 -7.097 2.999 -13.282 1.00 0.00 H ATOM 1680 HE ARG A 105 -6.682 3.918 -15.975 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -6.744 1.045 -15.323 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -8.245 0.520 -16.010 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -9.546 3.725 -16.281 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -9.832 2.039 -16.554 1.00 0.00 H ATOM 1685 N ASP A 106 -11.404 4.698 -12.148 1.00 0.00 N ATOM 1686 CA ASP A 106 -12.886 4.711 -12.304 1.00 0.00 C ATOM 1687 C ASP A 106 -13.556 4.660 -10.932 1.00 0.00 C ATOM 1688 O ASP A 106 -14.743 4.885 -10.798 1.00 0.00 O ATOM 1689 CB ASP A 106 -13.205 3.452 -13.108 1.00 0.00 C ATOM 1690 CG ASP A 106 -12.289 3.382 -14.331 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -12.674 3.903 -15.365 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -11.219 2.809 -14.212 1.00 0.00 O ATOM 1693 H ASP A 106 -10.902 3.881 -12.345 1.00 0.00 H ATOM 1694 HA ASP A 106 -13.201 5.587 -12.848 1.00 0.00 H ATOM 1695 1HB ASP A 106 -13.048 2.583 -12.489 1.00 0.00 H ATOM 1696 2HB ASP A 106 -14.234 3.482 -13.434 1.00 0.00 H ATOM 1697 N LEU A 107 -12.800 4.366 -9.910 1.00 0.00 N ATOM 1698 CA LEU A 107 -13.390 4.301 -8.540 1.00 0.00 C ATOM 1699 C LEU A 107 -13.500 5.707 -7.944 1.00 0.00 C ATOM 1700 O LEU A 107 -14.346 5.979 -7.116 1.00 0.00 O ATOM 1701 CB LEU A 107 -12.413 3.448 -7.731 1.00 0.00 C ATOM 1702 CG LEU A 107 -12.330 2.051 -8.348 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -11.444 1.159 -7.477 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -13.735 1.450 -8.433 1.00 0.00 C ATOM 1705 H LEU A 107 -11.844 4.188 -10.043 1.00 0.00 H ATOM 1706 HA LEU A 107 -14.358 3.827 -8.569 1.00 0.00 H ATOM 1707 1HB LEU A 107 -11.436 3.908 -7.745 1.00 0.00 H ATOM 1708 2HB LEU A 107 -12.762 3.369 -6.712 1.00 0.00 H ATOM 1709 HG LEU A 107 -11.905 2.121 -9.339 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -12.023 0.325 -7.111 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -11.066 1.730 -6.642 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -10.615 0.791 -8.065 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.209 1.769 -9.349 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -14.320 1.784 -7.589 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -13.668 0.372 -8.420 1.00 0.00 H ATOM 1716 N GLN A 108 -12.650 6.605 -8.363 1.00 0.00 N ATOM 1717 CA GLN A 108 -12.705 7.994 -7.826 1.00 0.00 C ATOM 1718 C GLN A 108 -13.656 8.846 -8.669 1.00 0.00 C ATOM 1719 O GLN A 108 -13.830 8.618 -9.849 1.00 0.00 O ATOM 1720 CB GLN A 108 -11.274 8.515 -7.938 1.00 0.00 C ATOM 1721 CG GLN A 108 -10.847 8.499 -9.406 1.00 0.00 C ATOM 1722 CD GLN A 108 -9.645 9.421 -9.600 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -8.545 9.099 -9.195 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -9.806 10.561 -10.212 1.00 0.00 N ATOM 1725 H GLN A 108 -11.975 6.365 -9.033 1.00 0.00 H ATOM 1726 HA GLN A 108 -13.015 7.990 -6.793 1.00 0.00 H ATOM 1727 1HB GLN A 108 -11.227 9.527 -7.560 1.00 0.00 H ATOM 1728 2HB GLN A 108 -10.612 7.884 -7.365 1.00 0.00 H ATOM 1729 1HG GLN A 108 -10.580 7.492 -9.689 1.00 0.00 H ATOM 1730 2HG GLN A 108 -11.665 8.842 -10.020 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -10.693 10.819 -10.541 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -9.043 11.161 -10.342 1.00 0.00 H ATOM 1733 N ASN A 109 -14.272 9.826 -8.069 1.00 0.00 N ATOM 1734 CA ASN A 109 -15.214 10.695 -8.829 1.00 0.00 C ATOM 1735 C ASN A 109 -14.748 12.149 -8.770 1.00 0.00 C ATOM 1736 O ASN A 109 -15.190 12.986 -9.532 1.00 0.00 O ATOM 1737 CB ASN A 109 -16.560 10.533 -8.119 1.00 0.00 C ATOM 1738 CG ASN A 109 -17.610 11.412 -8.801 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -17.576 12.621 -8.681 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -18.549 10.852 -9.514 1.00 0.00 N ATOM 1741 H ASN A 109 -14.115 9.991 -7.116 1.00 0.00 H ATOM 1742 HA ASN A 109 -15.293 10.363 -9.851 1.00 0.00 H ATOM 1743 1HB ASN A 109 -16.868 9.498 -8.169 1.00 0.00 H ATOM 1744 2HB ASN A 109 -16.459 10.830 -7.086 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -18.577 9.876 -9.607 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -19.224 11.407 -9.958 1.00 0.00 H ATOM 1747 N GLY A 110 -13.854 12.456 -7.870 1.00 0.00 N ATOM 1748 CA GLY A 110 -13.353 13.856 -7.759 1.00 0.00 C ATOM 1749 C GLY A 110 -13.501 14.345 -6.317 1.00 0.00 C ATOM 1750 O GLY A 110 -12.582 14.260 -5.525 1.00 0.00 O ATOM 1751 H GLY A 110 -13.509 11.763 -7.266 1.00 0.00 H ATOM 1752 1HA GLY A 110 -12.312 13.888 -8.046 1.00 0.00 H ATOM 1753 2HA GLY A 110 -13.926 14.496 -8.413 1.00 0.00 H ATOM 1754 N ARG A 111 -14.648 14.861 -5.969 1.00 0.00 N ATOM 1755 CA ARG A 111 -14.852 15.358 -4.579 1.00 0.00 C ATOM 1756 C ARG A 111 -15.603 14.322 -3.745 1.00 0.00 C ATOM 1757 O ARG A 111 -15.022 13.411 -3.190 1.00 0.00 O ATOM 1758 CB ARG A 111 -15.677 16.637 -4.732 1.00 0.00 C ATOM 1759 CG ARG A 111 -14.739 17.833 -4.896 1.00 0.00 C ATOM 1760 CD ARG A 111 -15.405 19.088 -4.325 1.00 0.00 C ATOM 1761 NE ARG A 111 -15.500 20.028 -5.476 1.00 0.00 N ATOM 1762 CZ ARG A 111 -14.639 21.002 -5.596 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -13.416 20.847 -5.168 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -14.999 22.128 -6.147 1.00 0.00 N ATOM 1765 H ARG A 111 -15.374 14.924 -6.623 1.00 0.00 H ATOM 1766 HA ARG A 111 -13.914 15.587 -4.119 1.00 0.00 H ATOM 1767 1HB ARG A 111 -16.312 16.553 -5.601 1.00 0.00 H ATOM 1768 2HB ARG A 111 -16.286 16.779 -3.851 1.00 0.00 H ATOM 1769 1HG ARG A 111 -13.818 17.642 -4.366 1.00 0.00 H ATOM 1770 2HG ARG A 111 -14.529 17.984 -5.944 1.00 0.00 H ATOM 1771 1HD ARG A 111 -16.390 18.850 -3.947 1.00 0.00 H ATOM 1772 2HD ARG A 111 -14.793 19.517 -3.547 1.00 0.00 H ATOM 1773 HE ARG A 111 -16.210 19.917 -6.143 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -13.138 19.982 -4.750 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -12.757 21.593 -5.258 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -15.935 22.245 -6.478 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -14.339 22.874 -6.237 1.00 0.00 H ATOM 1778 N ASP A 112 -16.889 14.463 -3.650 1.00 0.00 N ATOM 1779 CA ASP A 112 -17.694 13.499 -2.846 1.00 0.00 C ATOM 1780 C ASP A 112 -17.494 12.068 -3.355 1.00 0.00 C ATOM 1781 O ASP A 112 -18.143 11.630 -4.284 1.00 0.00 O ATOM 1782 CB ASP A 112 -19.147 13.939 -3.038 1.00 0.00 C ATOM 1783 CG ASP A 112 -19.401 15.225 -2.249 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -18.850 15.352 -1.168 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -20.143 16.061 -2.738 1.00 0.00 O ATOM 1786 H ASP A 112 -17.324 15.210 -4.101 1.00 0.00 H ATOM 1787 HA ASP A 112 -17.428 13.567 -1.803 1.00 0.00 H ATOM 1788 1HB ASP A 112 -19.334 14.116 -4.087 1.00 0.00 H ATOM 1789 2HB ASP A 112 -19.808 13.164 -2.681 1.00 0.00 H ATOM 1790 N GLU A 113 -16.603 11.333 -2.742 1.00 0.00 N ATOM 1791 CA GLU A 113 -16.361 9.925 -3.173 1.00 0.00 C ATOM 1792 C GLU A 113 -15.530 9.195 -2.115 1.00 0.00 C ATOM 1793 O GLU A 113 -15.756 8.039 -1.821 1.00 0.00 O ATOM 1794 CB GLU A 113 -15.587 10.028 -4.488 1.00 0.00 C ATOM 1795 CG GLU A 113 -15.232 8.622 -4.976 1.00 0.00 C ATOM 1796 CD GLU A 113 -16.510 7.796 -5.136 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -17.383 8.227 -5.872 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -16.595 6.747 -4.519 1.00 0.00 O ATOM 1799 H GLU A 113 -16.098 11.706 -1.991 1.00 0.00 H ATOM 1800 HA GLU A 113 -17.298 9.415 -3.335 1.00 0.00 H ATOM 1801 1HB GLU A 113 -16.197 10.526 -5.227 1.00 0.00 H ATOM 1802 2HB GLU A 113 -14.679 10.592 -4.330 1.00 0.00 H ATOM 1803 1HG GLU A 113 -14.723 8.687 -5.927 1.00 0.00 H ATOM 1804 2HG GLU A 113 -14.586 8.143 -4.255 1.00 0.00 H ATOM 1805 N ASN A 114 -14.574 9.871 -1.537 1.00 0.00 N ATOM 1806 CA ASN A 114 -13.725 9.232 -0.489 1.00 0.00 C ATOM 1807 C ASN A 114 -13.379 7.793 -0.881 1.00 0.00 C ATOM 1808 O ASN A 114 -14.128 6.871 -0.624 1.00 0.00 O ATOM 1809 CB ASN A 114 -14.575 9.252 0.784 1.00 0.00 C ATOM 1810 CG ASN A 114 -15.315 10.588 0.895 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -14.767 11.627 0.583 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -16.546 10.603 1.328 1.00 0.00 N ATOM 1813 H ASN A 114 -14.416 10.803 -1.786 1.00 0.00 H ATOM 1814 HA ASN A 114 -12.825 9.806 -0.337 1.00 0.00 H ATOM 1815 1HB ASN A 114 -15.292 8.445 0.750 1.00 0.00 H ATOM 1816 2HB ASN A 114 -13.933 9.128 1.641 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -16.989 9.765 1.578 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -17.028 11.454 1.404 1.00 0.00 H ATOM 1819 N LEU A 115 -12.245 7.595 -1.494 1.00 0.00 N ATOM 1820 CA LEU A 115 -11.844 6.216 -1.896 1.00 0.00 C ATOM 1821 C LEU A 115 -11.478 5.397 -0.655 1.00 0.00 C ATOM 1822 O LEU A 115 -10.368 4.922 -0.519 1.00 0.00 O ATOM 1823 CB LEU A 115 -10.621 6.405 -2.794 1.00 0.00 C ATOM 1824 CG LEU A 115 -10.774 5.555 -4.056 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.942 4.087 -3.665 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -12.007 6.019 -4.835 1.00 0.00 C ATOM 1827 H LEU A 115 -11.653 8.352 -1.686 1.00 0.00 H ATOM 1828 HA LEU A 115 -12.638 5.736 -2.446 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.535 7.447 -3.070 1.00 0.00 H ATOM 1830 2HB LEU A 115 -9.733 6.100 -2.263 1.00 0.00 H ATOM 1831 HG LEU A 115 -9.894 5.665 -4.673 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -10.025 3.724 -3.224 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -11.174 3.505 -4.545 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -11.745 3.995 -2.949 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -12.451 6.868 -4.336 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -12.725 5.214 -4.884 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -11.714 6.303 -5.836 1.00 0.00 H ATOM 1838 N SER A 116 -12.400 5.234 0.257 1.00 0.00 N ATOM 1839 CA SER A 116 -12.095 4.452 1.490 1.00 0.00 C ATOM 1840 C SER A 116 -13.297 3.593 1.896 1.00 0.00 C ATOM 1841 O SER A 116 -13.298 2.964 2.936 1.00 0.00 O ATOM 1842 CB SER A 116 -11.805 5.504 2.559 1.00 0.00 C ATOM 1843 OG SER A 116 -12.088 4.960 3.841 1.00 0.00 O ATOM 1844 H SER A 116 -13.288 5.630 0.133 1.00 0.00 H ATOM 1845 HA SER A 116 -11.225 3.834 1.338 1.00 0.00 H ATOM 1846 1HB SER A 116 -10.766 5.787 2.516 1.00 0.00 H ATOM 1847 2HB SER A 116 -12.422 6.375 2.381 1.00 0.00 H ATOM 1848 HG SER A 116 -13.035 4.816 3.898 1.00 0.00 H ATOM 1849 N GLN A 117 -14.320 3.555 1.087 1.00 0.00 N ATOM 1850 CA GLN A 117 -15.512 2.730 1.436 1.00 0.00 C ATOM 1851 C GLN A 117 -15.723 1.633 0.390 1.00 0.00 C ATOM 1852 O GLN A 117 -16.798 1.081 0.262 1.00 0.00 O ATOM 1853 CB GLN A 117 -16.686 3.709 1.435 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.808 4.354 2.816 1.00 0.00 C ATOM 1855 CD GLN A 117 -17.613 3.443 3.740 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -18.625 2.897 3.346 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -17.202 3.254 4.962 1.00 0.00 N ATOM 1858 H GLN A 117 -14.305 4.065 0.252 1.00 0.00 H ATOM 1859 HA GLN A 117 -15.396 2.297 2.417 1.00 0.00 H ATOM 1860 1HB GLN A 117 -16.516 4.475 0.693 1.00 0.00 H ATOM 1861 2HB GLN A 117 -17.599 3.179 1.206 1.00 0.00 H ATOM 1862 1HG GLN A 117 -15.821 4.501 3.231 1.00 0.00 H ATOM 1863 2HG GLN A 117 -17.307 5.306 2.729 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -16.385 3.694 5.278 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -17.710 2.675 5.564 1.00 0.00 H ATOM 1866 N TYR A 118 -14.703 1.312 -0.359 1.00 0.00 N ATOM 1867 CA TYR A 118 -14.845 0.248 -1.395 1.00 0.00 C ATOM 1868 C TYR A 118 -14.205 -1.056 -0.908 1.00 0.00 C ATOM 1869 O TYR A 118 -14.343 -2.094 -1.524 1.00 0.00 O ATOM 1870 CB TYR A 118 -14.102 0.786 -2.617 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.102 1.285 -3.631 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -14.960 2.561 -4.188 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -16.177 0.471 -4.012 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -15.892 3.024 -5.125 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -17.107 0.933 -4.949 1.00 0.00 C ATOM 1876 CZ TYR A 118 -16.965 2.210 -5.506 1.00 0.00 C ATOM 1877 OH TYR A 118 -17.883 2.666 -6.430 1.00 0.00 O ATOM 1878 H TYR A 118 -13.844 1.768 -0.239 1.00 0.00 H ATOM 1879 HA TYR A 118 -15.884 0.090 -1.635 1.00 0.00 H ATOM 1880 1HB TYR A 118 -13.455 1.597 -2.319 1.00 0.00 H ATOM 1881 2HB TYR A 118 -13.510 -0.003 -3.056 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -14.132 3.189 -3.895 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -16.285 -0.514 -3.582 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -15.781 4.008 -5.554 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -17.936 0.305 -5.244 1.00 0.00 H ATOM 1886 HH TYR A 118 -18.495 1.952 -6.619 1.00 0.00 H ATOM 1887 N GLY A 119 -13.508 -1.009 0.194 1.00 0.00 N ATOM 1888 CA GLY A 119 -12.863 -2.245 0.720 1.00 0.00 C ATOM 1889 C GLY A 119 -11.850 -2.767 -0.300 1.00 0.00 C ATOM 1890 O GLY A 119 -12.042 -3.802 -0.906 1.00 0.00 O ATOM 1891 H GLY A 119 -13.409 -0.162 0.678 1.00 0.00 H ATOM 1892 1HA GLY A 119 -12.358 -2.020 1.649 1.00 0.00 H ATOM 1893 2HA GLY A 119 -13.616 -2.999 0.891 1.00 0.00 H ATOM 1894 N ILE A 120 -10.771 -2.060 -0.494 1.00 0.00 N ATOM 1895 CA ILE A 120 -9.746 -2.518 -1.476 1.00 0.00 C ATOM 1896 C ILE A 120 -8.585 -3.204 -0.749 1.00 0.00 C ATOM 1897 O ILE A 120 -7.460 -3.189 -1.203 1.00 0.00 O ATOM 1898 CB ILE A 120 -9.271 -1.242 -2.175 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -10.479 -0.506 -2.759 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -8.309 -1.603 -3.306 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -10.257 1.004 -2.661 1.00 0.00 C ATOM 1902 H ILE A 120 -10.633 -1.227 0.004 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.190 -3.189 -2.196 1.00 0.00 H ATOM 1904 HB ILE A 120 -8.768 -0.605 -1.462 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -10.602 -0.786 -3.795 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -11.366 -0.774 -2.204 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.398 -0.875 -4.100 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -8.554 -2.583 -3.689 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -7.296 -1.606 -2.931 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -9.277 1.251 -3.045 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -10.327 1.312 -1.628 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -11.010 1.517 -3.241 1.00 0.00 H ATOM 1913 N VAL A 121 -8.855 -3.809 0.380 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.768 -4.498 1.136 1.00 0.00 C ATOM 1915 C VAL A 121 -6.870 -5.281 0.177 1.00 0.00 C ATOM 1916 O VAL A 121 -7.331 -6.115 -0.577 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.490 -5.454 2.087 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.467 -6.359 2.773 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -9.246 -4.648 3.143 1.00 0.00 C ATOM 1920 H VAL A 121 -9.771 -3.810 0.728 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.188 -3.785 1.700 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.186 -6.061 1.525 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -7.722 -6.462 3.817 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -6.483 -5.922 2.685 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -7.472 -7.332 2.304 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -10.078 -4.139 2.680 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -8.582 -3.922 3.587 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -9.613 -5.315 3.908 1.00 0.00 H ATOM 1929 N CYS A 122 -5.593 -5.017 0.190 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.681 -5.757 -0.734 1.00 0.00 C ATOM 1931 C CYS A 122 -3.235 -5.743 -0.221 1.00 0.00 C ATOM 1932 O CYS A 122 -2.793 -4.795 0.397 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.781 -5.007 -2.062 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.960 -3.400 -1.913 1.00 0.00 S ATOM 1935 H CYS A 122 -5.236 -4.336 0.804 1.00 0.00 H ATOM 1936 HA CYS A 122 -5.022 -6.772 -0.864 1.00 0.00 H ATOM 1937 1HB CYS A 122 -4.303 -5.584 -2.838 1.00 0.00 H ATOM 1938 2HB CYS A 122 -5.821 -4.857 -2.313 1.00 0.00 H ATOM 1939 HG CYS A 122 -3.076 -3.484 -2.276 1.00 0.00 H ATOM 1940 N LYS A 123 -2.493 -6.787 -0.493 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.071 -6.839 -0.045 1.00 0.00 C ATOM 1942 C LYS A 123 -0.183 -6.169 -1.099 1.00 0.00 C ATOM 1943 O LYS A 123 -0.552 -6.060 -2.252 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.754 -8.337 0.080 1.00 0.00 C ATOM 1945 CG LYS A 123 0.726 -8.595 -0.219 1.00 0.00 C ATOM 1946 CD LYS A 123 1.102 -10.001 0.247 1.00 0.00 C ATOM 1947 CE LYS A 123 0.159 -11.019 -0.392 1.00 0.00 C ATOM 1948 NZ LYS A 123 0.854 -12.326 -0.240 1.00 0.00 N ATOM 1949 H LYS A 123 -2.869 -7.534 -1.004 1.00 0.00 H ATOM 1950 HA LYS A 123 -0.956 -6.353 0.913 1.00 0.00 H ATOM 1951 1HB LYS A 123 -0.976 -8.664 1.084 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.362 -8.890 -0.620 1.00 0.00 H ATOM 1953 1HG LYS A 123 0.898 -8.510 -1.283 1.00 0.00 H ATOM 1954 2HG LYS A 123 1.331 -7.870 0.303 1.00 0.00 H ATOM 1955 1HD LYS A 123 2.118 -10.217 -0.050 1.00 0.00 H ATOM 1956 2HD LYS A 123 1.019 -10.060 1.321 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.791 -11.027 0.127 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.016 -10.795 -1.438 1.00 0.00 H ATOM 1959 1HZ LYS A 123 0.864 -12.599 0.763 1.00 0.00 H ATOM 1960 2HZ LYS A 123 1.832 -12.240 -0.586 1.00 0.00 H ATOM 1961 3HZ LYS A 123 0.353 -13.052 -0.789 1.00 0.00 H ATOM 1962 N MET A 124 0.983 -5.711 -0.719 1.00 0.00 N ATOM 1963 CA MET A 124 1.872 -5.043 -1.718 1.00 0.00 C ATOM 1964 C MET A 124 3.329 -5.097 -1.260 1.00 0.00 C ATOM 1965 O MET A 124 3.650 -4.763 -0.136 1.00 0.00 O ATOM 1966 CB MET A 124 1.422 -3.570 -1.799 1.00 0.00 C ATOM 1967 CG MET A 124 -0.042 -3.398 -1.365 1.00 0.00 C ATOM 1968 SD MET A 124 -0.379 -1.645 -1.071 1.00 0.00 S ATOM 1969 CE MET A 124 -0.347 -1.718 0.738 1.00 0.00 C ATOM 1970 H MET A 124 1.272 -5.801 0.217 1.00 0.00 H ATOM 1971 HA MET A 124 1.769 -5.509 -2.687 1.00 0.00 H ATOM 1972 1HB MET A 124 2.053 -2.975 -1.156 1.00 0.00 H ATOM 1973 2HB MET A 124 1.532 -3.225 -2.816 1.00 0.00 H ATOM 1974 1HG MET A 124 -0.696 -3.763 -2.143 1.00 0.00 H ATOM 1975 2HG MET A 124 -0.221 -3.949 -0.455 1.00 0.00 H ATOM 1976 1HE MET A 124 -1.184 -2.307 1.088 1.00 0.00 H ATOM 1977 2HE MET A 124 -0.418 -0.721 1.142 1.00 0.00 H ATOM 1978 3HE MET A 124 0.579 -2.171 1.063 1.00 0.00 H ATOM 1979 N ASN A 125 4.220 -5.479 -2.130 1.00 0.00 N ATOM 1980 CA ASN A 125 5.658 -5.510 -1.749 1.00 0.00 C ATOM 1981 C ASN A 125 6.222 -4.099 -1.909 1.00 0.00 C ATOM 1982 O ASN A 125 6.413 -3.620 -3.009 1.00 0.00 O ATOM 1983 CB ASN A 125 6.316 -6.481 -2.730 1.00 0.00 C ATOM 1984 CG ASN A 125 5.636 -7.847 -2.628 1.00 0.00 C ATOM 1985 OD1 ASN A 125 4.479 -7.990 -2.971 1.00 0.00 O ATOM 1986 ND2 ASN A 125 6.309 -8.866 -2.165 1.00 0.00 N ATOM 1987 H ASN A 125 3.948 -5.719 -3.039 1.00 0.00 H ATOM 1988 HA ASN A 125 5.776 -5.858 -0.734 1.00 0.00 H ATOM 1989 1HB ASN A 125 6.213 -6.100 -3.736 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.363 -6.582 -2.488 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 7.242 -8.751 -1.886 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 5.882 -9.745 -2.098 1.00 0.00 H ATOM 1993 N ILE A 126 6.449 -3.413 -0.828 1.00 0.00 N ATOM 1994 CA ILE A 126 6.953 -2.015 -0.934 1.00 0.00 C ATOM 1995 C ILE A 126 8.438 -1.918 -0.583 1.00 0.00 C ATOM 1996 O ILE A 126 8.927 -2.593 0.302 1.00 0.00 O ATOM 1997 CB ILE A 126 6.112 -1.235 0.079 1.00 0.00 C ATOM 1998 CG1 ILE A 126 4.695 -1.043 -0.473 1.00 0.00 C ATOM 1999 CG2 ILE A 126 6.749 0.129 0.346 1.00 0.00 C ATOM 2000 CD1 ILE A 126 3.746 -0.690 0.672 1.00 0.00 C ATOM 2001 H ILE A 126 6.261 -3.801 0.052 1.00 0.00 H ATOM 2002 HA ILE A 126 6.776 -1.631 -1.925 1.00 0.00 H ATOM 2003 HB ILE A 126 6.064 -1.793 1.003 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 4.694 -0.246 -1.200 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.365 -1.958 -0.941 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 7.063 0.184 1.377 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 6.028 0.908 0.146 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.606 0.259 -0.299 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.028 0.041 0.331 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.312 -0.282 1.496 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.227 -1.580 0.997 1.00 0.00 H ATOM 2012 N LYS A 127 9.152 -1.059 -1.260 1.00 0.00 N ATOM 2013 CA LYS A 127 10.604 -0.886 -0.950 1.00 0.00 C ATOM 2014 C LYS A 127 10.761 0.307 -0.011 1.00 0.00 C ATOM 2015 O LYS A 127 10.599 1.445 -0.403 1.00 0.00 O ATOM 2016 CB LYS A 127 11.288 -0.611 -2.291 1.00 0.00 C ATOM 2017 CG LYS A 127 10.667 -1.484 -3.385 1.00 0.00 C ATOM 2018 CD LYS A 127 10.947 -2.960 -3.086 1.00 0.00 C ATOM 2019 CE LYS A 127 9.815 -3.821 -3.653 1.00 0.00 C ATOM 2020 NZ LYS A 127 10.292 -4.253 -4.997 1.00 0.00 N ATOM 2021 H LYS A 127 8.727 -0.510 -1.959 1.00 0.00 H ATOM 2022 HA LYS A 127 11.009 -1.780 -0.499 1.00 0.00 H ATOM 2023 1HB LYS A 127 11.166 0.430 -2.545 1.00 0.00 H ATOM 2024 2HB LYS A 127 12.342 -0.837 -2.208 1.00 0.00 H ATOM 2025 1HG LYS A 127 9.600 -1.318 -3.414 1.00 0.00 H ATOM 2026 2HG LYS A 127 11.098 -1.224 -4.340 1.00 0.00 H ATOM 2027 1HD LYS A 127 11.882 -3.249 -3.542 1.00 0.00 H ATOM 2028 2HD LYS A 127 11.006 -3.106 -2.017 1.00 0.00 H ATOM 2029 1HE LYS A 127 9.644 -4.680 -3.018 1.00 0.00 H ATOM 2030 2HE LYS A 127 8.912 -3.239 -3.752 1.00 0.00 H ATOM 2031 1HZ LYS A 127 9.573 -4.855 -5.443 1.00 0.00 H ATOM 2032 2HZ LYS A 127 11.179 -4.788 -4.894 1.00 0.00 H ATOM 2033 3HZ LYS A 127 10.457 -3.416 -5.591 1.00 0.00 H ATOM 2034 N VAL A 128 11.043 0.055 1.234 1.00 0.00 N ATOM 2035 CA VAL A 128 11.175 1.177 2.206 1.00 0.00 C ATOM 2036 C VAL A 128 12.609 1.710 2.259 1.00 0.00 C ATOM 2037 O VAL A 128 13.566 0.960 2.262 1.00 0.00 O ATOM 2038 CB VAL A 128 10.771 0.584 3.558 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.266 0.315 3.563 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.528 -0.728 3.792 1.00 0.00 C ATOM 2041 H VAL A 128 11.148 -0.872 1.532 1.00 0.00 H ATOM 2042 HA VAL A 128 10.495 1.972 1.945 1.00 0.00 H ATOM 2043 HB VAL A 128 11.011 1.286 4.342 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 8.758 1.103 3.026 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 8.908 0.287 4.583 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.066 -0.633 3.086 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 12.524 -0.646 3.381 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 11.005 -1.537 3.306 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 11.591 -0.925 4.852 1.00 0.00 H ATOM 2050 N LYS A 129 12.755 3.007 2.321 1.00 0.00 N ATOM 2051 CA LYS A 129 14.115 3.616 2.399 1.00 0.00 C ATOM 2052 C LYS A 129 14.024 4.987 3.073 1.00 0.00 C ATOM 2053 O LYS A 129 12.972 5.392 3.531 1.00 0.00 O ATOM 2054 CB LYS A 129 14.608 3.727 0.946 1.00 0.00 C ATOM 2055 CG LYS A 129 14.097 5.010 0.278 1.00 0.00 C ATOM 2056 CD LYS A 129 15.291 5.862 -0.157 1.00 0.00 C ATOM 2057 CE LYS A 129 14.837 6.895 -1.189 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.427 8.181 -0.728 1.00 0.00 N ATOM 2059 H LYS A 129 11.962 3.584 2.332 1.00 0.00 H ATOM 2060 HA LYS A 129 14.775 2.973 2.960 1.00 0.00 H ATOM 2061 1HB LYS A 129 15.687 3.735 0.940 1.00 0.00 H ATOM 2062 2HB LYS A 129 14.258 2.874 0.387 1.00 0.00 H ATOM 2063 1HG LYS A 129 13.506 4.753 -0.589 1.00 0.00 H ATOM 2064 2HG LYS A 129 13.492 5.573 0.968 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.704 6.370 0.703 1.00 0.00 H ATOM 2066 2HD LYS A 129 16.046 5.226 -0.595 1.00 0.00 H ATOM 2067 1HE LYS A 129 15.211 6.635 -2.171 1.00 0.00 H ATOM 2068 2HE LYS A 129 13.760 6.966 -1.202 1.00 0.00 H ATOM 2069 1HZ LYS A 129 15.136 8.365 0.252 1.00 0.00 H ATOM 2070 2HZ LYS A 129 15.096 8.954 -1.341 1.00 0.00 H ATOM 2071 3HZ LYS A 129 16.465 8.122 -0.774 1.00 0.00 H ATOM 2072 N MET A 130 15.107 5.704 3.147 1.00 0.00 N ATOM 2073 CA MET A 130 15.060 7.041 3.804 1.00 0.00 C ATOM 2074 C MET A 130 14.748 8.148 2.791 1.00 0.00 C ATOM 2075 O MET A 130 15.631 8.765 2.227 1.00 0.00 O ATOM 2076 CB MET A 130 16.443 7.239 4.411 1.00 0.00 C ATOM 2077 CG MET A 130 16.335 7.186 5.938 1.00 0.00 C ATOM 2078 SD MET A 130 15.404 5.713 6.438 1.00 0.00 S ATOM 2079 CE MET A 130 14.003 6.562 7.213 1.00 0.00 C ATOM 2080 H MET A 130 15.950 5.364 2.780 1.00 0.00 H ATOM 2081 HA MET A 130 14.322 7.042 4.587 1.00 0.00 H ATOM 2082 1HB MET A 130 17.103 6.457 4.064 1.00 0.00 H ATOM 2083 2HB MET A 130 16.831 8.200 4.112 1.00 0.00 H ATOM 2084 1HG MET A 130 17.325 7.146 6.364 1.00 0.00 H ATOM 2085 2HG MET A 130 15.825 8.070 6.292 1.00 0.00 H ATOM 2086 1HE MET A 130 13.499 5.882 7.889 1.00 0.00 H ATOM 2087 2HE MET A 130 13.312 6.885 6.452 1.00 0.00 H ATOM 2088 3HE MET A 130 14.361 7.425 7.760 1.00 0.00 H ATOM 2089 N TYR A 131 13.490 8.415 2.588 1.00 0.00 N ATOM 2090 CA TYR A 131 13.077 9.497 1.649 1.00 0.00 C ATOM 2091 C TYR A 131 13.374 10.846 2.314 1.00 0.00 C ATOM 2092 O TYR A 131 12.575 11.375 3.060 1.00 0.00 O ATOM 2093 CB TYR A 131 11.572 9.245 1.440 1.00 0.00 C ATOM 2094 CG TYR A 131 10.775 10.524 1.452 1.00 0.00 C ATOM 2095 CD1 TYR A 131 10.095 10.904 2.612 1.00 0.00 C ATOM 2096 CD2 TYR A 131 10.701 11.317 0.307 1.00 0.00 C ATOM 2097 CE1 TYR A 131 9.341 12.081 2.626 1.00 0.00 C ATOM 2098 CE2 TYR A 131 9.952 12.487 0.321 1.00 0.00 C ATOM 2099 CZ TYR A 131 9.268 12.875 1.479 1.00 0.00 C ATOM 2100 OH TYR A 131 8.523 14.038 1.488 1.00 0.00 O ATOM 2101 H TYR A 131 12.809 7.912 3.077 1.00 0.00 H ATOM 2102 HA TYR A 131 13.603 9.414 0.711 1.00 0.00 H ATOM 2103 1HB TYR A 131 11.425 8.758 0.493 1.00 0.00 H ATOM 2104 2HB TYR A 131 11.210 8.601 2.227 1.00 0.00 H ATOM 2105 HD1 TYR A 131 10.150 10.288 3.496 1.00 0.00 H ATOM 2106 HD2 TYR A 131 11.218 11.030 -0.594 1.00 0.00 H ATOM 2107 HE1 TYR A 131 8.817 12.372 3.521 1.00 0.00 H ATOM 2108 HE2 TYR A 131 9.902 13.084 -0.564 1.00 0.00 H ATOM 2109 HH TYR A 131 7.674 13.847 1.083 1.00 0.00 H ATOM 2110 N ASN A 132 14.541 11.383 2.080 1.00 0.00 N ATOM 2111 CA ASN A 132 14.912 12.670 2.730 1.00 0.00 C ATOM 2112 C ASN A 132 15.070 12.428 4.232 1.00 0.00 C ATOM 2113 O ASN A 132 14.940 13.326 5.041 1.00 0.00 O ATOM 2114 CB ASN A 132 13.748 13.623 2.449 1.00 0.00 C ATOM 2115 CG ASN A 132 14.249 14.872 1.789 1.00 0.00 C ATOM 2116 OD1 ASN A 132 15.426 15.032 1.534 1.00 0.00 O ATOM 2117 ND2 ASN A 132 13.381 15.776 1.503 1.00 0.00 N ATOM 2118 H ASN A 132 15.184 10.924 1.501 1.00 0.00 H ATOM 2119 HA ASN A 132 15.825 13.059 2.309 1.00 0.00 H ATOM 2120 1HB ASN A 132 13.039 13.160 1.790 1.00 0.00 H ATOM 2121 2HB ASN A 132 13.260 13.896 3.365 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 12.434 15.635 1.714 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 13.661 16.579 1.087 1.00 0.00 H ATOM 2124 N GLY A 133 15.341 11.203 4.603 1.00 0.00 N ATOM 2125 CA GLY A 133 15.502 10.866 6.044 1.00 0.00 C ATOM 2126 C GLY A 133 14.222 10.195 6.543 1.00 0.00 C ATOM 2127 O GLY A 133 14.183 9.624 7.615 1.00 0.00 O ATOM 2128 H GLY A 133 15.432 10.500 3.926 1.00 0.00 H ATOM 2129 1HA GLY A 133 16.339 10.193 6.165 1.00 0.00 H ATOM 2130 2HA GLY A 133 15.677 11.768 6.609 1.00 0.00 H ATOM 2131 N LYS A 134 13.168 10.278 5.778 1.00 0.00 N ATOM 2132 CA LYS A 134 11.882 9.677 6.187 1.00 0.00 C ATOM 2133 C LYS A 134 11.682 8.316 5.523 1.00 0.00 C ATOM 2134 O LYS A 134 12.488 7.878 4.738 1.00 0.00 O ATOM 2135 CB LYS A 134 10.871 10.695 5.686 1.00 0.00 C ATOM 2136 CG LYS A 134 10.760 11.858 6.678 1.00 0.00 C ATOM 2137 CD LYS A 134 12.112 12.119 7.352 1.00 0.00 C ATOM 2138 CE LYS A 134 11.971 13.248 8.368 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.206 14.495 7.588 1.00 0.00 N ATOM 2140 H LYS A 134 13.211 10.756 4.930 1.00 0.00 H ATOM 2141 HA LYS A 134 11.823 9.592 7.256 1.00 0.00 H ATOM 2142 1HB LYS A 134 11.199 11.078 4.732 1.00 0.00 H ATOM 2143 2HB LYS A 134 9.916 10.225 5.574 1.00 0.00 H ATOM 2144 1HG LYS A 134 10.455 12.742 6.145 1.00 0.00 H ATOM 2145 2HG LYS A 134 10.027 11.617 7.429 1.00 0.00 H ATOM 2146 1HD LYS A 134 12.440 11.223 7.856 1.00 0.00 H ATOM 2147 2HD LYS A 134 12.838 12.398 6.604 1.00 0.00 H ATOM 2148 1HE LYS A 134 10.978 13.244 8.793 1.00 0.00 H ATOM 2149 2HE LYS A 134 12.717 13.147 9.142 1.00 0.00 H ATOM 2150 1HZ LYS A 134 13.224 14.605 7.406 1.00 0.00 H ATOM 2151 2HZ LYS A 134 11.857 15.314 8.128 1.00 0.00 H ATOM 2152 3HZ LYS A 134 11.699 14.438 6.681 1.00 0.00 H ATOM 2153 N LEU A 135 10.622 7.634 5.847 1.00 0.00 N ATOM 2154 CA LEU A 135 10.402 6.287 5.239 1.00 0.00 C ATOM 2155 C LEU A 135 9.805 6.387 3.829 1.00 0.00 C ATOM 2156 O LEU A 135 8.660 6.756 3.652 1.00 0.00 O ATOM 2157 CB LEU A 135 9.423 5.583 6.179 1.00 0.00 C ATOM 2158 CG LEU A 135 9.509 4.073 5.954 1.00 0.00 C ATOM 2159 CD1 LEU A 135 9.126 3.753 4.510 1.00 0.00 C ATOM 2160 CD2 LEU A 135 10.940 3.601 6.213 1.00 0.00 C ATOM 2161 H LEU A 135 9.984 7.995 6.500 1.00 0.00 H ATOM 2162 HA LEU A 135 11.329 5.738 5.210 1.00 0.00 H ATOM 2163 1HB LEU A 135 9.678 5.812 7.203 1.00 0.00 H ATOM 2164 2HB LEU A 135 8.418 5.919 5.974 1.00 0.00 H ATOM 2165 HG LEU A 135 8.832 3.567 6.627 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 8.346 4.427 4.186 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 8.771 2.735 4.448 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 9.992 3.871 3.873 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 11.409 4.252 6.936 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 11.500 3.627 5.290 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 10.922 2.590 6.594 1.00 0.00 H ATOM 2172 N ASN A 136 10.563 6.021 2.823 1.00 0.00 N ATOM 2173 CA ASN A 136 10.029 6.055 1.427 1.00 0.00 C ATOM 2174 C ASN A 136 9.381 4.706 1.117 1.00 0.00 C ATOM 2175 O ASN A 136 10.062 3.724 0.906 1.00 0.00 O ATOM 2176 CB ASN A 136 11.246 6.260 0.526 1.00 0.00 C ATOM 2177 CG ASN A 136 10.785 6.731 -0.857 1.00 0.00 C ATOM 2178 OD1 ASN A 136 11.170 7.787 -1.315 1.00 0.00 O ATOM 2179 ND2 ASN A 136 9.971 5.980 -1.551 1.00 0.00 N ATOM 2180 H ASN A 136 11.474 5.701 2.991 1.00 0.00 H ATOM 2181 HA ASN A 136 9.325 6.864 1.300 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.901 6.997 0.961 1.00 0.00 H ATOM 2183 2HB ASN A 136 11.772 5.324 0.422 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 9.663 5.126 -1.187 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 9.670 6.275 -2.435 1.00 0.00 H ATOM 2186 N ALA A 137 8.081 4.636 1.094 1.00 0.00 N ATOM 2187 CA ALA A 137 7.429 3.327 0.810 1.00 0.00 C ATOM 2188 C ALA A 137 6.882 3.284 -0.616 1.00 0.00 C ATOM 2189 O ALA A 137 5.807 3.779 -0.894 1.00 0.00 O ATOM 2190 CB ALA A 137 6.287 3.225 1.820 1.00 0.00 C ATOM 2191 H ALA A 137 7.539 5.432 1.274 1.00 0.00 H ATOM 2192 HA ALA A 137 8.127 2.519 0.966 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.179 2.199 2.140 1.00 0.00 H ATOM 2194 2HB ALA A 137 5.369 3.558 1.358 1.00 0.00 H ATOM 2195 3HB ALA A 137 6.507 3.847 2.675 1.00 0.00 H ATOM 2196 N ILE A 138 7.593 2.658 -1.512 1.00 0.00 N ATOM 2197 CA ILE A 138 7.082 2.548 -2.909 1.00 0.00 C ATOM 2198 C ILE A 138 6.375 1.207 -3.058 1.00 0.00 C ATOM 2199 O ILE A 138 6.401 0.393 -2.163 1.00 0.00 O ATOM 2200 CB ILE A 138 8.292 2.633 -3.848 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.508 1.949 -3.234 1.00 0.00 C ATOM 2202 CG2 ILE A 138 8.624 4.100 -4.121 1.00 0.00 C ATOM 2203 CD1 ILE A 138 10.618 1.863 -4.283 1.00 0.00 C ATOM 2204 H ILE A 138 8.438 2.239 -1.255 1.00 0.00 H ATOM 2205 HA ILE A 138 6.395 3.354 -3.118 1.00 0.00 H ATOM 2206 HB ILE A 138 8.046 2.143 -4.778 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 9.856 2.520 -2.386 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.236 0.956 -2.918 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 9.484 4.389 -3.535 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 7.780 4.717 -3.850 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 8.845 4.231 -5.171 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.551 2.192 -3.850 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 10.368 2.497 -5.122 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 10.715 0.843 -4.620 1.00 0.00 H ATOM 2215 N VAL A 139 5.730 0.965 -4.158 1.00 0.00 N ATOM 2216 CA VAL A 139 5.012 -0.332 -4.303 1.00 0.00 C ATOM 2217 C VAL A 139 5.447 -1.076 -5.567 1.00 0.00 C ATOM 2218 O VAL A 139 5.458 -0.530 -6.653 1.00 0.00 O ATOM 2219 CB VAL A 139 3.534 0.049 -4.394 1.00 0.00 C ATOM 2220 CG1 VAL A 139 2.675 -1.216 -4.358 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.162 0.950 -3.214 1.00 0.00 C ATOM 2222 H VAL A 139 5.705 1.632 -4.873 1.00 0.00 H ATOM 2223 HA VAL A 139 5.179 -0.945 -3.432 1.00 0.00 H ATOM 2224 HB VAL A 139 3.356 0.576 -5.321 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 3.102 -1.922 -3.661 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 2.644 -1.656 -5.344 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 1.674 -0.961 -4.046 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 3.894 1.737 -3.116 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 3.138 0.365 -2.307 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 2.188 1.385 -3.387 1.00 0.00 H ATOM 2231 N ARG A 140 5.783 -2.329 -5.429 1.00 0.00 N ATOM 2232 CA ARG A 140 6.193 -3.133 -6.613 1.00 0.00 C ATOM 2233 C ARG A 140 5.002 -3.970 -7.087 1.00 0.00 C ATOM 2234 O ARG A 140 4.826 -4.216 -8.264 1.00 0.00 O ATOM 2235 CB ARG A 140 7.325 -4.034 -6.113 1.00 0.00 C ATOM 2236 CG ARG A 140 7.641 -5.093 -7.171 1.00 0.00 C ATOM 2237 CD ARG A 140 8.467 -4.463 -8.295 1.00 0.00 C ATOM 2238 NE ARG A 140 8.507 -5.497 -9.366 1.00 0.00 N ATOM 2239 CZ ARG A 140 9.556 -5.598 -10.136 1.00 0.00 C ATOM 2240 NH1 ARG A 140 10.753 -5.494 -9.626 1.00 0.00 N ATOM 2241 NH2 ARG A 140 9.408 -5.801 -11.416 1.00 0.00 N ATOM 2242 H ARG A 140 5.749 -2.748 -4.543 1.00 0.00 H ATOM 2243 HA ARG A 140 6.548 -2.492 -7.405 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.205 -3.435 -5.929 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.021 -4.521 -5.199 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.202 -5.897 -6.717 1.00 0.00 H ATOM 2247 2HG ARG A 140 6.720 -5.482 -7.578 1.00 0.00 H ATOM 2248 1HD ARG A 140 7.986 -3.564 -8.655 1.00 0.00 H ATOM 2249 2HD ARG A 140 9.467 -4.246 -7.953 1.00 0.00 H ATOM 2250 HE ARG A 140 7.746 -6.101 -9.494 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.866 -5.338 -8.645 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 11.557 -5.571 -10.217 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 8.491 -5.879 -11.806 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 10.211 -5.877 -12.007 1.00 0.00 H ATOM 2255 N GLU A 141 4.176 -4.400 -6.169 1.00 0.00 N ATOM 2256 CA GLU A 141 2.983 -5.210 -6.546 1.00 0.00 C ATOM 2257 C GLU A 141 1.785 -4.793 -5.691 1.00 0.00 C ATOM 2258 O GLU A 141 1.917 -4.044 -4.742 1.00 0.00 O ATOM 2259 CB GLU A 141 3.368 -6.658 -6.252 1.00 0.00 C ATOM 2260 CG GLU A 141 4.320 -7.157 -7.337 1.00 0.00 C ATOM 2261 CD GLU A 141 3.980 -8.608 -7.686 1.00 0.00 C ATOM 2262 OE1 GLU A 141 3.642 -8.859 -8.830 1.00 0.00 O ATOM 2263 OE2 GLU A 141 4.065 -9.444 -6.801 1.00 0.00 O ATOM 2264 H GLU A 141 4.337 -4.184 -5.228 1.00 0.00 H ATOM 2265 HA GLU A 141 2.761 -5.090 -7.595 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.855 -6.712 -5.289 1.00 0.00 H ATOM 2267 2HB GLU A 141 2.480 -7.272 -6.243 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.212 -6.539 -8.217 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.336 -7.102 -6.978 1.00 0.00 H ATOM 2270 N CYS A 142 0.619 -5.271 -6.015 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.582 -4.899 -5.213 1.00 0.00 C ATOM 2272 C CYS A 142 -1.679 -5.950 -5.384 1.00 0.00 C ATOM 2273 O CYS A 142 -2.722 -5.687 -5.950 1.00 0.00 O ATOM 2274 CB CYS A 142 -1.034 -3.553 -5.775 1.00 0.00 C ATOM 2275 SG CYS A 142 -1.955 -2.646 -4.507 1.00 0.00 S ATOM 2276 H CYS A 142 0.532 -5.875 -6.782 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.321 -4.795 -4.172 1.00 0.00 H ATOM 2278 1HB CYS A 142 -0.169 -2.977 -6.071 1.00 0.00 H ATOM 2279 2HB CYS A 142 -1.669 -3.715 -6.633 1.00 0.00 H ATOM 2280 HG CYS A 142 -2.575 -2.063 -4.950 1.00 0.00 H ATOM 2281 N GLU A 143 -1.456 -7.138 -4.894 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.493 -8.200 -5.024 1.00 0.00 C ATOM 2283 C GLU A 143 -3.722 -7.822 -4.197 1.00 0.00 C ATOM 2284 O GLU A 143 -3.613 -7.559 -3.016 1.00 0.00 O ATOM 2285 CB GLU A 143 -1.842 -9.466 -4.466 1.00 0.00 C ATOM 2286 CG GLU A 143 -0.746 -9.941 -5.423 1.00 0.00 C ATOM 2287 CD GLU A 143 -1.385 -10.571 -6.660 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -1.539 -11.782 -6.674 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -1.713 -9.832 -7.574 1.00 0.00 O ATOM 2290 H GLU A 143 -0.612 -7.330 -4.435 1.00 0.00 H ATOM 2291 HA GLU A 143 -2.759 -8.344 -6.060 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.411 -9.252 -3.499 1.00 0.00 H ATOM 2293 2HB GLU A 143 -2.588 -10.239 -4.366 1.00 0.00 H ATOM 2294 1HG GLU A 143 -0.138 -9.098 -5.718 1.00 0.00 H ATOM 2295 2HG GLU A 143 -0.128 -10.674 -4.926 1.00 0.00 H ATOM 2296 N PRO A 144 -4.854 -7.806 -4.846 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.115 -7.450 -4.155 1.00 0.00 C ATOM 2298 C PRO A 144 -6.520 -8.554 -3.181 1.00 0.00 C ATOM 2299 O PRO A 144 -6.352 -9.728 -3.447 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.127 -7.325 -5.288 1.00 0.00 C ATOM 2301 CG PRO A 144 -6.571 -8.166 -6.391 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.071 -8.116 -6.263 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.016 -6.507 -3.643 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.092 -7.702 -4.973 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.209 -6.299 -5.606 1.00 0.00 H ATOM 2306 1HG PRO A 144 -6.920 -9.184 -6.289 1.00 0.00 H ATOM 2307 2HG PRO A 144 -6.868 -7.766 -7.348 1.00 0.00 H ATOM 2308 1HD PRO A 144 -4.638 -9.074 -6.516 1.00 0.00 H ATOM 2309 2HD PRO A 144 -4.660 -7.334 -6.883 1.00 0.00 H ATOM 2310 N VAL A 145 -7.054 -8.184 -2.054 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.474 -9.203 -1.055 1.00 0.00 C ATOM 2312 C VAL A 145 -8.784 -8.772 -0.393 1.00 0.00 C ATOM 2313 O VAL A 145 -8.784 -8.212 0.685 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.335 -9.249 -0.039 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -6.779 -10.036 1.195 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.123 -9.936 -0.674 1.00 0.00 C ATOM 2317 H VAL A 145 -7.180 -7.229 -1.866 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.589 -10.166 -1.525 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.069 -8.243 0.252 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -6.962 -9.353 2.012 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -6.005 -10.734 1.477 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -7.687 -10.577 0.970 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -5.450 -10.543 -1.507 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -4.638 -10.565 0.059 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -4.427 -9.189 -1.025 1.00 0.00 H ATOM 2326 N PRO A 146 -9.859 -9.044 -1.080 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.206 -8.680 -0.578 1.00 0.00 C ATOM 2328 C PRO A 146 -11.614 -9.582 0.594 1.00 0.00 C ATOM 2329 O PRO A 146 -11.305 -9.305 1.735 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.109 -8.907 -1.788 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.388 -9.917 -2.623 1.00 0.00 C ATOM 2332 CD PRO A 146 -9.915 -9.714 -2.383 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.235 -7.642 -0.287 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.071 -9.290 -1.474 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.231 -7.990 -2.343 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.679 -10.915 -2.327 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.611 -9.761 -3.667 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.402 -10.665 -2.346 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.490 -9.080 -3.145 1.00 0.00 H ATOM 2340 N HIS A 147 -12.311 -10.655 0.326 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.736 -11.559 1.436 1.00 0.00 C ATOM 2342 C HIS A 147 -12.851 -13.001 0.941 1.00 0.00 C ATOM 2343 O HIS A 147 -13.593 -13.795 1.482 1.00 0.00 O ATOM 2344 CB HIS A 147 -14.105 -11.037 1.870 1.00 0.00 C ATOM 2345 CG HIS A 147 -14.271 -11.246 3.349 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -14.943 -12.341 3.873 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.854 -10.511 4.432 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -14.910 -12.234 5.215 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -14.258 -11.136 5.607 1.00 0.00 N ATOM 2350 H HIS A 147 -12.555 -10.865 -0.600 1.00 0.00 H ATOM 2351 HA HIS A 147 -12.042 -11.496 2.259 1.00 0.00 H ATOM 2352 1HB HIS A 147 -14.177 -9.983 1.644 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.879 -11.574 1.341 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -15.363 -13.063 3.359 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -13.298 -9.587 4.377 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -15.356 -12.948 5.892 1.00 0.00 H ATOM 2357 N SER A 148 -12.120 -13.348 -0.078 1.00 0.00 N ATOM 2358 CA SER A 148 -12.187 -14.742 -0.599 1.00 0.00 C ATOM 2359 C SER A 148 -10.781 -15.248 -0.914 1.00 0.00 C ATOM 2360 O SER A 148 -10.367 -16.288 -0.446 1.00 0.00 O ATOM 2361 CB SER A 148 -13.025 -14.651 -1.870 1.00 0.00 C ATOM 2362 OG SER A 148 -13.782 -15.846 -2.019 1.00 0.00 O ATOM 2363 H SER A 148 -11.523 -12.696 -0.501 1.00 0.00 H ATOM 2364 HA SER A 148 -12.669 -15.387 0.119 1.00 0.00 H ATOM 2365 1HB SER A 148 -13.698 -13.811 -1.803 1.00 0.00 H ATOM 2366 2HB SER A 148 -12.371 -14.519 -2.721 1.00 0.00 H ATOM 2367 HG SER A 148 -13.467 -16.301 -2.803 1.00 0.00 H ATOM 2368 N GLN A 149 -10.038 -14.516 -1.698 1.00 0.00 N ATOM 2369 CA GLN A 149 -8.654 -14.959 -2.029 1.00 0.00 C ATOM 2370 C GLN A 149 -7.732 -14.710 -0.833 1.00 0.00 C ATOM 2371 O GLN A 149 -6.609 -15.172 -0.791 1.00 0.00 O ATOM 2372 CB GLN A 149 -8.236 -14.105 -3.228 1.00 0.00 C ATOM 2373 CG GLN A 149 -9.284 -14.239 -4.334 1.00 0.00 C ATOM 2374 CD GLN A 149 -9.365 -12.931 -5.124 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -10.432 -12.372 -5.287 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -8.277 -12.417 -5.626 1.00 0.00 N ATOM 2377 H GLN A 149 -10.386 -13.672 -2.061 1.00 0.00 H ATOM 2378 HA GLN A 149 -8.649 -16.004 -2.299 1.00 0.00 H ATOM 2379 1HB GLN A 149 -8.158 -13.072 -2.925 1.00 0.00 H ATOM 2380 2HB GLN A 149 -7.280 -14.447 -3.597 1.00 0.00 H ATOM 2381 1HG GLN A 149 -9.007 -15.045 -4.998 1.00 0.00 H ATOM 2382 2HG GLN A 149 -10.246 -14.451 -3.893 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -7.416 -12.867 -5.495 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -8.318 -11.580 -6.133 1.00 0.00 H ATOM 2385 N ILE A 150 -8.206 -13.984 0.140 1.00 0.00 N ATOM 2386 CA ILE A 150 -7.380 -13.698 1.341 1.00 0.00 C ATOM 2387 C ILE A 150 -6.670 -14.967 1.819 1.00 0.00 C ATOM 2388 O ILE A 150 -5.505 -14.947 2.167 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.388 -13.223 2.385 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -7.696 -13.104 3.737 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -9.535 -14.230 2.494 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -7.893 -11.692 4.288 1.00 0.00 C ATOM 2393 H ILE A 150 -9.113 -13.625 0.084 1.00 0.00 H ATOM 2394 HA ILE A 150 -6.667 -12.917 1.135 1.00 0.00 H ATOM 2395 HB ILE A 150 -8.780 -12.263 2.091 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -8.124 -13.822 4.421 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -6.644 -13.302 3.618 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -9.919 -14.451 1.510 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -10.324 -13.810 3.100 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -9.175 -15.140 2.952 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -6.971 -11.348 4.734 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -8.673 -11.702 5.035 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -8.174 -11.028 3.483 1.00 0.00 H ATOM 2404 N SER A 151 -7.366 -16.067 1.845 1.00 0.00 N ATOM 2405 CA SER A 151 -6.738 -17.339 2.307 1.00 0.00 C ATOM 2406 C SER A 151 -5.909 -17.965 1.182 1.00 0.00 C ATOM 2407 O SER A 151 -5.388 -19.055 1.316 1.00 0.00 O ATOM 2408 CB SER A 151 -7.910 -18.244 2.682 1.00 0.00 C ATOM 2409 OG SER A 151 -7.710 -18.754 3.994 1.00 0.00 O ATOM 2410 H SER A 151 -8.304 -16.055 1.566 1.00 0.00 H ATOM 2411 HA SER A 151 -6.118 -17.156 3.171 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.826 -17.676 2.660 1.00 0.00 H ATOM 2413 2HB SER A 151 -7.977 -19.058 1.973 1.00 0.00 H ATOM 2414 HG SER A 151 -6.838 -19.153 4.026 1.00 0.00 H ATOM 2415 N SER A 152 -5.774 -17.282 0.081 1.00 0.00 N ATOM 2416 CA SER A 152 -4.968 -17.833 -1.046 1.00 0.00 C ATOM 2417 C SER A 152 -3.869 -16.840 -1.421 1.00 0.00 C ATOM 2418 O SER A 152 -3.001 -17.121 -2.224 1.00 0.00 O ATOM 2419 CB SER A 152 -5.957 -18.001 -2.198 1.00 0.00 C ATOM 2420 OG SER A 152 -5.922 -19.347 -2.653 1.00 0.00 O ATOM 2421 H SER A 152 -6.195 -16.398 -0.004 1.00 0.00 H ATOM 2422 HA SER A 152 -4.543 -18.787 -0.778 1.00 0.00 H ATOM 2423 1HB SER A 152 -6.952 -17.768 -1.857 1.00 0.00 H ATOM 2424 2HB SER A 152 -5.689 -17.330 -3.003 1.00 0.00 H ATOM 2425 HG SER A 152 -6.663 -19.479 -3.248 1.00 0.00 H ATOM 2426 N ILE A 153 -3.908 -15.675 -0.838 1.00 0.00 N ATOM 2427 CA ILE A 153 -2.882 -14.644 -1.140 1.00 0.00 C ATOM 2428 C ILE A 153 -2.088 -14.333 0.128 1.00 0.00 C ATOM 2429 O ILE A 153 -0.955 -13.899 0.075 1.00 0.00 O ATOM 2430 CB ILE A 153 -3.692 -13.429 -1.580 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -4.595 -13.826 -2.749 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -2.749 -12.304 -2.014 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -5.384 -12.605 -3.228 1.00 0.00 C ATOM 2434 H ILE A 153 -4.617 -15.473 -0.196 1.00 0.00 H ATOM 2435 HA ILE A 153 -2.230 -14.970 -1.934 1.00 0.00 H ATOM 2436 HB ILE A 153 -4.304 -13.092 -0.754 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -3.989 -14.206 -3.557 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -5.282 -14.592 -2.420 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -2.296 -12.560 -2.961 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -1.977 -12.172 -1.270 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -3.308 -11.386 -2.119 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -6.130 -12.346 -2.491 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -5.870 -12.837 -4.165 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -4.711 -11.772 -3.368 1.00 0.00 H ATOM 2445 N ALA A 154 -2.682 -14.550 1.270 1.00 0.00 N ATOM 2446 CA ALA A 154 -1.967 -14.263 2.548 1.00 0.00 C ATOM 2447 C ALA A 154 -1.684 -15.564 3.304 1.00 0.00 C ATOM 2448 O ALA A 154 -2.510 -16.455 3.356 1.00 0.00 O ATOM 2449 CB ALA A 154 -2.925 -13.377 3.345 1.00 0.00 C ATOM 2450 H ALA A 154 -3.601 -14.900 1.286 1.00 0.00 H ATOM 2451 HA ALA A 154 -1.049 -13.732 2.355 1.00 0.00 H ATOM 2452 1HB ALA A 154 -3.174 -13.864 4.277 1.00 0.00 H ATOM 2453 2HB ALA A 154 -3.825 -13.215 2.772 1.00 0.00 H ATOM 2454 3HB ALA A 154 -2.452 -12.429 3.551 1.00 0.00 H ATOM 2455 N SER A 155 -0.525 -15.679 3.894 1.00 0.00 N ATOM 2456 CA SER A 155 -0.196 -16.921 4.649 1.00 0.00 C ATOM 2457 C SER A 155 -1.280 -17.197 5.696 1.00 0.00 C ATOM 2458 O SER A 155 -2.237 -16.456 5.808 1.00 0.00 O ATOM 2459 CB SER A 155 1.148 -16.633 5.321 1.00 0.00 C ATOM 2460 OG SER A 155 0.961 -16.507 6.726 1.00 0.00 O ATOM 2461 H SER A 155 0.125 -14.949 3.843 1.00 0.00 H ATOM 2462 HA SER A 155 -0.100 -17.757 3.975 1.00 0.00 H ATOM 2463 1HB SER A 155 1.829 -17.446 5.129 1.00 0.00 H ATOM 2464 2HB SER A 155 1.562 -15.718 4.919 1.00 0.00 H ATOM 2465 HG SER A 155 1.485 -15.762 7.029 1.00 0.00 H ATOM 2466 N PRO A 156 -1.091 -18.258 6.430 1.00 0.00 N ATOM 2467 CA PRO A 156 -2.064 -18.641 7.482 1.00 0.00 C ATOM 2468 C PRO A 156 -1.979 -17.669 8.660 1.00 0.00 C ATOM 2469 O PRO A 156 -2.908 -17.522 9.428 1.00 0.00 O ATOM 2470 CB PRO A 156 -1.615 -20.040 7.894 1.00 0.00 C ATOM 2471 CG PRO A 156 -0.164 -20.099 7.540 1.00 0.00 C ATOM 2472 CD PRO A 156 0.037 -19.193 6.354 1.00 0.00 C ATOM 2473 HA PRO A 156 -3.065 -18.675 7.084 1.00 0.00 H ATOM 2474 1HB PRO A 156 -1.751 -20.177 8.959 1.00 0.00 H ATOM 2475 2HB PRO A 156 -2.162 -20.790 7.344 1.00 0.00 H ATOM 2476 1HG PRO A 156 0.432 -19.758 8.373 1.00 0.00 H ATOM 2477 2HG PRO A 156 0.112 -21.108 7.276 1.00 0.00 H ATOM 2478 1HD PRO A 156 0.977 -18.667 6.439 1.00 0.00 H ATOM 2479 2HD PRO A 156 -0.006 -19.754 5.433 1.00 0.00 H ATOM 2480 N SER A 157 -0.869 -16.999 8.803 1.00 0.00 N ATOM 2481 CA SER A 157 -0.721 -16.030 9.925 1.00 0.00 C ATOM 2482 C SER A 157 -1.206 -14.648 9.482 1.00 0.00 C ATOM 2483 O SER A 157 -1.744 -13.887 10.262 1.00 0.00 O ATOM 2484 CB SER A 157 0.776 -16.009 10.228 1.00 0.00 C ATOM 2485 OG SER A 157 0.977 -15.589 11.571 1.00 0.00 O ATOM 2486 H SER A 157 -0.134 -17.130 8.170 1.00 0.00 H ATOM 2487 HA SER A 157 -1.269 -16.367 10.791 1.00 0.00 H ATOM 2488 1HB SER A 157 1.185 -16.997 10.101 1.00 0.00 H ATOM 2489 2HB SER A 157 1.271 -15.327 9.548 1.00 0.00 H ATOM 2490 HG SER A 157 1.095 -16.373 12.111 1.00 0.00 H ATOM 2491 N GLN A 158 -1.021 -14.322 8.233 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.474 -12.994 7.731 1.00 0.00 C ATOM 2493 C GLN A 158 -3.004 -12.928 7.722 1.00 0.00 C ATOM 2494 O GLN A 158 -3.590 -11.867 7.802 1.00 0.00 O ATOM 2495 CB GLN A 158 -0.928 -12.908 6.306 1.00 0.00 C ATOM 2496 CG GLN A 158 0.369 -12.098 6.305 1.00 0.00 C ATOM 2497 CD GLN A 158 0.117 -10.733 6.948 1.00 0.00 C ATOM 2498 OE1 GLN A 158 0.990 -10.179 7.588 1.00 0.00 O ATOM 2499 NE2 GLN A 158 -1.049 -10.166 6.807 1.00 0.00 N ATOM 2500 H GLN A 158 -0.589 -14.954 7.622 1.00 0.00 H ATOM 2501 HA GLN A 158 -1.062 -12.200 8.333 1.00 0.00 H ATOM 2502 1HB GLN A 158 -0.732 -13.904 5.936 1.00 0.00 H ATOM 2503 2HB GLN A 158 -1.653 -12.424 5.671 1.00 0.00 H ATOM 2504 1HG GLN A 158 1.125 -12.627 6.865 1.00 0.00 H ATOM 2505 2HG GLN A 158 0.705 -11.957 5.289 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 -1.753 -10.613 6.293 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 -1.222 -9.292 7.216 1.00 0.00 H ATOM 2508 N CYS A 159 -3.653 -14.055 7.618 1.00 0.00 N ATOM 2509 CA CYS A 159 -5.145 -14.060 7.596 1.00 0.00 C ATOM 2510 C CYS A 159 -5.707 -13.555 8.930 1.00 0.00 C ATOM 2511 O CYS A 159 -6.501 -12.638 8.969 1.00 0.00 O ATOM 2512 CB CYS A 159 -5.530 -15.524 7.376 1.00 0.00 C ATOM 2513 SG CYS A 159 -7.332 -15.693 7.456 1.00 0.00 S ATOM 2514 H CYS A 159 -3.159 -14.898 7.550 1.00 0.00 H ATOM 2515 HA CYS A 159 -5.512 -13.457 6.780 1.00 0.00 H ATOM 2516 1HB CYS A 159 -5.182 -15.845 6.405 1.00 0.00 H ATOM 2517 2HB CYS A 159 -5.077 -16.135 8.142 1.00 0.00 H ATOM 2518 HG CYS A 159 -7.695 -15.403 6.616 1.00 0.00 H ATOM 2519 N GLU A 160 -5.305 -14.149 10.021 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.828 -13.700 11.344 1.00 0.00 C ATOM 2521 C GLU A 160 -5.619 -12.189 11.510 1.00 0.00 C ATOM 2522 O GLU A 160 -6.519 -11.469 11.892 1.00 0.00 O ATOM 2523 CB GLU A 160 -5.034 -14.515 12.385 1.00 0.00 C ATOM 2524 CG GLU A 160 -3.900 -13.680 12.996 1.00 0.00 C ATOM 2525 CD GLU A 160 -3.280 -14.446 14.167 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -2.701 -15.492 13.925 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -3.397 -13.973 15.286 1.00 0.00 O ATOM 2528 H GLU A 160 -4.666 -14.890 9.972 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.877 -13.936 11.423 1.00 0.00 H ATOM 2530 1HB GLU A 160 -5.702 -14.831 13.172 1.00 0.00 H ATOM 2531 2HB GLU A 160 -4.613 -15.387 11.907 1.00 0.00 H ATOM 2532 1HG GLU A 160 -3.145 -13.494 12.245 1.00 0.00 H ATOM 2533 2HG GLU A 160 -4.293 -12.740 13.353 1.00 0.00 H ATOM 2534 N HIS A 161 -4.441 -11.706 11.223 1.00 0.00 N ATOM 2535 CA HIS A 161 -4.186 -10.244 11.363 1.00 0.00 C ATOM 2536 C HIS A 161 -5.188 -9.459 10.513 1.00 0.00 C ATOM 2537 O HIS A 161 -5.599 -8.371 10.866 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.762 -10.029 10.846 1.00 0.00 C ATOM 2539 CG HIS A 161 -2.270 -8.678 11.288 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -1.193 -8.049 10.684 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -2.701 -7.822 12.272 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -1.013 -6.868 11.306 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -1.907 -6.680 12.281 1.00 0.00 N ATOM 2544 H HIS A 161 -3.727 -12.301 10.913 1.00 0.00 H ATOM 2545 HA HIS A 161 -4.253 -9.946 12.398 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.114 -10.797 11.244 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.758 -10.076 9.768 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -0.659 -8.401 9.942 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -3.530 -8.009 12.939 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -0.241 -6.159 11.047 1.00 0.00 H ATOM 2551 N LEU A 162 -5.589 -10.006 9.399 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.568 -9.298 8.532 1.00 0.00 C ATOM 2553 C LEU A 162 -7.975 -9.441 9.116 1.00 0.00 C ATOM 2554 O LEU A 162 -8.696 -8.476 9.271 1.00 0.00 O ATOM 2555 CB LEU A 162 -6.469 -9.998 7.178 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.824 -9.054 6.162 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -5.038 -9.867 5.131 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.914 -8.250 5.451 1.00 0.00 C ATOM 2559 H LEU A 162 -5.250 -10.887 9.134 1.00 0.00 H ATOM 2560 HA LEU A 162 -6.302 -8.258 8.432 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.864 -10.888 7.278 1.00 0.00 H ATOM 2562 2HB LEU A 162 -7.455 -10.271 6.841 1.00 0.00 H ATOM 2563 HG LEU A 162 -5.153 -8.380 6.674 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -4.938 -10.886 5.474 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -4.057 -9.432 5.004 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -5.563 -9.854 4.187 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -7.186 -7.397 6.057 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -7.782 -8.875 5.300 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -6.544 -7.909 4.496 1.00 0.00 H ATOM 2570 N ARG A 163 -8.368 -10.638 9.453 1.00 0.00 N ATOM 2571 CA ARG A 163 -9.721 -10.838 10.038 1.00 0.00 C ATOM 2572 C ARG A 163 -9.914 -9.889 11.224 1.00 0.00 C ATOM 2573 O ARG A 163 -10.847 -9.112 11.267 1.00 0.00 O ATOM 2574 CB ARG A 163 -9.731 -12.293 10.503 1.00 0.00 C ATOM 2575 CG ARG A 163 -10.268 -13.182 9.381 1.00 0.00 C ATOM 2576 CD ARG A 163 -9.479 -12.922 8.097 1.00 0.00 C ATOM 2577 NE ARG A 163 -10.255 -13.606 7.024 1.00 0.00 N ATOM 2578 CZ ARG A 163 -11.030 -12.913 6.233 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -11.448 -11.731 6.598 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -11.385 -13.401 5.076 1.00 0.00 N ATOM 2581 H ARG A 163 -7.773 -11.406 9.327 1.00 0.00 H ATOM 2582 HA ARG A 163 -10.485 -10.679 9.294 1.00 0.00 H ATOM 2583 1HB ARG A 163 -8.724 -12.597 10.753 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.362 -12.391 11.373 1.00 0.00 H ATOM 2585 1HG ARG A 163 -10.167 -14.220 9.664 1.00 0.00 H ATOM 2586 2HG ARG A 163 -11.307 -12.955 9.212 1.00 0.00 H ATOM 2587 1HD ARG A 163 -9.420 -11.859 7.902 1.00 0.00 H ATOM 2588 2HD ARG A 163 -8.492 -13.348 8.167 1.00 0.00 H ATOM 2589 HE ARG A 163 -10.185 -14.577 6.913 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -11.175 -11.356 7.484 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -12.041 -11.202 5.991 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -11.065 -14.305 4.795 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -11.979 -12.869 4.471 1.00 0.00 H ATOM 2594 N LEU A 164 -9.035 -9.951 12.187 1.00 0.00 N ATOM 2595 CA LEU A 164 -9.146 -9.069 13.369 1.00 0.00 C ATOM 2596 C LEU A 164 -9.051 -7.596 12.961 1.00 0.00 C ATOM 2597 O LEU A 164 -9.640 -6.734 13.584 1.00 0.00 O ATOM 2598 CB LEU A 164 -7.955 -9.478 14.223 1.00 0.00 C ATOM 2599 CG LEU A 164 -8.307 -10.739 15.007 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -7.068 -11.625 15.140 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -8.805 -10.342 16.394 1.00 0.00 C ATOM 2602 H LEU A 164 -8.291 -10.582 12.138 1.00 0.00 H ATOM 2603 HA LEU A 164 -10.064 -9.261 13.901 1.00 0.00 H ATOM 2604 1HB LEU A 164 -7.106 -9.676 13.583 1.00 0.00 H ATOM 2605 2HB LEU A 164 -7.714 -8.687 14.901 1.00 0.00 H ATOM 2606 HG LEU A 164 -9.083 -11.281 14.486 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -6.548 -11.384 16.054 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -6.414 -11.459 14.296 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -7.369 -12.663 15.161 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -9.548 -11.051 16.726 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -9.242 -9.357 16.347 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -7.976 -10.336 17.086 1.00 0.00 H ATOM 2613 N PHE A 165 -8.321 -7.295 11.918 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.206 -5.875 11.480 1.00 0.00 C ATOM 2615 C PHE A 165 -9.602 -5.329 11.165 1.00 0.00 C ATOM 2616 O PHE A 165 -9.917 -4.192 11.454 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.315 -5.920 10.228 1.00 0.00 C ATOM 2618 CG PHE A 165 -7.674 -4.797 9.278 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -6.938 -3.606 9.289 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -8.740 -4.953 8.386 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -7.268 -2.570 8.406 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -9.072 -3.916 7.504 1.00 0.00 C ATOM 2623 CZ PHE A 165 -8.336 -2.725 7.513 1.00 0.00 C ATOM 2624 H PHE A 165 -7.857 -8.000 11.421 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.736 -5.281 12.249 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.282 -5.819 10.523 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.451 -6.866 9.728 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -6.115 -3.486 9.978 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -9.308 -5.872 8.379 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -6.701 -1.652 8.415 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -9.896 -4.036 6.815 1.00 0.00 H ATOM 2632 HZ PHE A 165 -8.591 -1.927 6.833 1.00 0.00 H ATOM 2633 N TYR A 166 -10.445 -6.138 10.584 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.822 -5.672 10.261 1.00 0.00 C ATOM 2635 C TYR A 166 -12.614 -5.457 11.554 1.00 0.00 C ATOM 2636 O TYR A 166 -13.237 -4.433 11.749 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.441 -6.795 9.430 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.653 -6.968 8.154 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -10.917 -8.138 7.941 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.659 -5.957 7.187 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -10.184 -8.297 6.758 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.926 -6.115 6.005 1.00 0.00 C ATOM 2643 CZ TYR A 166 -10.188 -7.285 5.790 1.00 0.00 C ATOM 2644 OH TYR A 166 -9.466 -7.442 4.625 1.00 0.00 O ATOM 2645 H TYR A 166 -10.173 -7.055 10.366 1.00 0.00 H ATOM 2646 HA TYR A 166 -11.787 -4.760 9.685 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.418 -7.715 9.995 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.465 -6.546 9.190 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -10.913 -8.918 8.688 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -12.227 -5.054 7.353 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -9.615 -9.200 6.593 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.930 -5.336 5.257 1.00 0.00 H ATOM 2653 HH TYR A 166 -10.056 -7.787 3.952 1.00 0.00 H ATOM 2654 N GLN A 167 -12.585 -6.413 12.445 1.00 0.00 N ATOM 2655 CA GLN A 167 -13.330 -6.252 13.726 1.00 0.00 C ATOM 2656 C GLN A 167 -12.917 -4.940 14.397 1.00 0.00 C ATOM 2657 O GLN A 167 -13.714 -4.274 15.025 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.915 -7.445 14.587 1.00 0.00 C ATOM 2659 CG GLN A 167 -13.096 -8.744 13.797 1.00 0.00 C ATOM 2660 CD GLN A 167 -13.945 -9.722 14.612 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -14.197 -9.499 15.779 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -14.397 -10.806 14.042 1.00 0.00 N ATOM 2663 H GLN A 167 -12.072 -7.229 12.274 1.00 0.00 H ATOM 2664 HA GLN A 167 -14.393 -6.271 13.550 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.878 -7.339 14.873 1.00 0.00 H ATOM 2666 2HB GLN A 167 -13.530 -7.479 15.474 1.00 0.00 H ATOM 2667 1HG GLN A 167 -13.590 -8.530 12.861 1.00 0.00 H ATOM 2668 2HG GLN A 167 -12.128 -9.184 13.602 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -14.193 -10.985 13.101 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -14.939 -11.439 14.556 1.00 0.00 H ATOM 2671 N ARG A 168 -11.675 -4.567 14.261 1.00 0.00 N ATOM 2672 CA ARG A 168 -11.202 -3.298 14.882 1.00 0.00 C ATOM 2673 C ARG A 168 -11.614 -2.109 14.012 1.00 0.00 C ATOM 2674 O ARG A 168 -12.181 -1.145 14.486 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.680 -3.430 14.928 1.00 0.00 C ATOM 2676 CG ARG A 168 -9.135 -2.665 16.136 1.00 0.00 C ATOM 2677 CD ARG A 168 -8.406 -1.409 15.656 1.00 0.00 C ATOM 2678 NE ARG A 168 -7.483 -1.058 16.769 1.00 0.00 N ATOM 2679 CZ ARG A 168 -7.724 -0.012 17.511 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -7.696 1.183 16.986 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -7.994 -0.161 18.778 1.00 0.00 N ATOM 2682 H ARG A 168 -11.051 -5.121 13.747 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.598 -3.192 15.880 1.00 0.00 H ATOM 2684 1HB ARG A 168 -9.413 -4.474 15.013 1.00 0.00 H ATOM 2685 2HB ARG A 168 -9.255 -3.021 14.024 1.00 0.00 H ATOM 2686 1HG ARG A 168 -9.953 -2.382 16.783 1.00 0.00 H ATOM 2687 2HG ARG A 168 -8.446 -3.294 16.680 1.00 0.00 H ATOM 2688 1HD ARG A 168 -7.850 -1.620 14.753 1.00 0.00 H ATOM 2689 2HD ARG A 168 -9.107 -0.606 15.491 1.00 0.00 H ATOM 2690 HE ARG A 168 -6.696 -1.614 16.948 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -7.491 1.298 16.015 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -7.880 1.983 17.557 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -8.018 -1.077 19.180 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -8.178 0.639 19.347 1.00 0.00 H ATOM 2695 N ALA A 169 -11.338 -2.174 12.737 1.00 0.00 N ATOM 2696 CA ALA A 169 -11.720 -1.053 11.834 1.00 0.00 C ATOM 2697 C ALA A 169 -13.231 -0.824 11.904 1.00 0.00 C ATOM 2698 O ALA A 169 -13.717 0.265 11.670 1.00 0.00 O ATOM 2699 CB ALA A 169 -11.310 -1.509 10.433 1.00 0.00 C ATOM 2700 H ALA A 169 -10.884 -2.963 12.374 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.187 -0.153 12.101 1.00 0.00 H ATOM 2702 1HB ALA A 169 -11.470 -0.704 9.732 1.00 0.00 H ATOM 2703 2HB ALA A 169 -11.906 -2.363 10.144 1.00 0.00 H ATOM 2704 3HB ALA A 169 -10.266 -1.784 10.436 1.00 0.00 H ATOM 2705 N PHE A 170 -13.977 -1.845 12.229 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.458 -1.691 12.320 1.00 0.00 C ATOM 2707 C PHE A 170 -15.816 -0.613 13.347 1.00 0.00 C ATOM 2708 O PHE A 170 -16.593 0.281 13.080 1.00 0.00 O ATOM 2709 CB PHE A 170 -15.966 -3.055 12.789 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.567 -3.804 11.624 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -17.809 -4.433 11.766 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -15.883 -3.871 10.403 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -18.368 -5.132 10.689 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -16.443 -4.569 9.326 1.00 0.00 C ATOM 2715 CZ PHE A 170 -17.686 -5.199 9.470 1.00 0.00 C ATOM 2716 H PHE A 170 -13.563 -2.714 12.417 1.00 0.00 H ATOM 2717 HA PHE A 170 -15.875 -1.452 11.355 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.144 -3.625 13.195 1.00 0.00 H ATOM 2719 2HB PHE A 170 -16.719 -2.915 13.550 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -18.336 -4.381 12.707 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -14.926 -3.385 10.294 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -19.326 -5.618 10.798 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -15.916 -4.623 8.385 1.00 0.00 H ATOM 2724 HZ PHE A 170 -18.116 -5.737 8.637 1.00 0.00 H ATOM 2725 N LYS A 171 -15.261 -0.702 14.526 1.00 0.00 N ATOM 2726 CA LYS A 171 -15.571 0.306 15.580 1.00 0.00 C ATOM 2727 C LYS A 171 -14.754 1.587 15.375 1.00 0.00 C ATOM 2728 O LYS A 171 -15.201 2.675 15.681 1.00 0.00 O ATOM 2729 CB LYS A 171 -15.167 -0.371 16.888 1.00 0.00 C ATOM 2730 CG LYS A 171 -15.720 -1.794 16.918 1.00 0.00 C ATOM 2731 CD LYS A 171 -15.899 -2.237 18.369 1.00 0.00 C ATOM 2732 CE LYS A 171 -17.291 -2.844 18.545 1.00 0.00 C ATOM 2733 NZ LYS A 171 -17.056 -4.310 18.671 1.00 0.00 N ATOM 2734 H LYS A 171 -14.643 -1.437 14.722 1.00 0.00 H ATOM 2735 HA LYS A 171 -16.628 0.524 15.595 1.00 0.00 H ATOM 2736 1HB LYS A 171 -14.089 -0.402 16.960 1.00 0.00 H ATOM 2737 2HB LYS A 171 -15.568 0.187 17.722 1.00 0.00 H ATOM 2738 1HG LYS A 171 -16.675 -1.821 16.412 1.00 0.00 H ATOM 2739 2HG LYS A 171 -15.029 -2.460 16.424 1.00 0.00 H ATOM 2740 1HD LYS A 171 -15.149 -2.973 18.614 1.00 0.00 H ATOM 2741 2HD LYS A 171 -15.796 -1.384 19.019 1.00 0.00 H ATOM 2742 1HE LYS A 171 -17.758 -2.456 19.440 1.00 0.00 H ATOM 2743 2HE LYS A 171 -17.902 -2.639 17.680 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -17.862 -4.751 19.158 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -16.187 -4.475 19.217 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -16.957 -4.727 17.724 1.00 0.00 H ATOM 2747 N ARG A 172 -13.552 1.467 14.879 1.00 0.00 N ATOM 2748 CA ARG A 172 -12.697 2.677 14.683 1.00 0.00 C ATOM 2749 C ARG A 172 -13.165 3.509 13.483 1.00 0.00 C ATOM 2750 O ARG A 172 -13.200 4.723 13.542 1.00 0.00 O ATOM 2751 CB ARG A 172 -11.291 2.130 14.447 1.00 0.00 C ATOM 2752 CG ARG A 172 -10.329 2.754 15.460 1.00 0.00 C ATOM 2753 CD ARG A 172 -10.134 4.236 15.134 1.00 0.00 C ATOM 2754 NE ARG A 172 -9.573 4.833 16.378 1.00 0.00 N ATOM 2755 CZ ARG A 172 -8.485 4.341 16.907 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -7.620 3.717 16.155 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -8.263 4.475 18.185 1.00 0.00 N ATOM 2758 H ARG A 172 -13.202 0.578 14.653 1.00 0.00 H ATOM 2759 HA ARG A 172 -12.704 3.281 15.576 1.00 0.00 H ATOM 2760 1HB ARG A 172 -11.298 1.056 14.568 1.00 0.00 H ATOM 2761 2HB ARG A 172 -10.969 2.378 13.446 1.00 0.00 H ATOM 2762 1HG ARG A 172 -10.741 2.655 16.453 1.00 0.00 H ATOM 2763 2HG ARG A 172 -9.376 2.249 15.413 1.00 0.00 H ATOM 2764 1HD ARG A 172 -9.441 4.353 14.310 1.00 0.00 H ATOM 2765 2HD ARG A 172 -11.081 4.696 14.898 1.00 0.00 H ATOM 2766 HE ARG A 172 -10.021 5.595 16.801 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -7.789 3.617 15.175 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -6.788 3.339 16.561 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -8.925 4.955 18.760 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -7.430 4.097 18.590 1.00 0.00 H ATOM 2771 N ILE A 173 -13.517 2.882 12.394 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.967 3.668 11.207 1.00 0.00 C ATOM 2773 C ILE A 173 -15.114 4.604 11.598 1.00 0.00 C ATOM 2774 O ILE A 173 -15.095 5.782 11.299 1.00 0.00 O ATOM 2775 CB ILE A 173 -14.438 2.628 10.191 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -13.221 1.954 9.555 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -15.264 3.314 9.101 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -13.673 0.727 8.763 1.00 0.00 C ATOM 2779 H ILE A 173 -13.481 1.903 12.353 1.00 0.00 H ATOM 2780 HA ILE A 173 -13.143 4.235 10.798 1.00 0.00 H ATOM 2781 HB ILE A 173 -15.045 1.886 10.690 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.729 2.651 8.892 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -12.534 1.647 10.330 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -16.298 3.014 9.190 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -14.889 3.026 8.130 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -15.189 4.385 9.212 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -12.866 0.390 8.129 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -14.526 0.988 8.153 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -13.948 -0.061 9.447 1.00 0.00 H ATOM 2790 N GLY A 174 -16.110 4.094 12.270 1.00 0.00 N ATOM 2791 CA GLY A 174 -17.250 4.963 12.680 1.00 0.00 C ATOM 2792 C GLY A 174 -18.528 4.499 11.983 1.00 0.00 C ATOM 2793 O GLY A 174 -18.582 4.381 10.775 1.00 0.00 O ATOM 2794 H GLY A 174 -16.109 3.144 12.506 1.00 0.00 H ATOM 2795 1HA GLY A 174 -17.380 4.902 13.752 1.00 0.00 H ATOM 2796 2HA GLY A 174 -17.042 5.984 12.400 1.00 0.00 H ATOM 2797 N GLU A 175 -19.562 4.236 12.736 1.00 0.00 N ATOM 2798 CA GLU A 175 -20.840 3.782 12.117 1.00 0.00 C ATOM 2799 C GLU A 175 -21.417 4.887 11.229 1.00 0.00 C ATOM 2800 O GLU A 175 -22.311 4.660 10.438 1.00 0.00 O ATOM 2801 CB GLU A 175 -21.773 3.503 13.297 1.00 0.00 C ATOM 2802 CG GLU A 175 -22.622 2.266 12.998 1.00 0.00 C ATOM 2803 CD GLU A 175 -23.618 2.044 14.139 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -24.652 2.693 14.132 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -23.331 1.228 14.999 1.00 0.00 O ATOM 2806 H GLU A 175 -19.498 4.339 13.708 1.00 0.00 H ATOM 2807 HA GLU A 175 -20.685 2.880 11.546 1.00 0.00 H ATOM 2808 1HB GLU A 175 -21.184 3.330 14.186 1.00 0.00 H ATOM 2809 2HB GLU A 175 -22.420 4.353 13.452 1.00 0.00 H ATOM 2810 1HG GLU A 175 -23.160 2.413 12.072 1.00 0.00 H ATOM 2811 2HG GLU A 175 -21.981 1.402 12.910 1.00 0.00 H ATOM 2812 N SER A 176 -20.909 6.084 11.352 1.00 0.00 N ATOM 2813 CA SER A 176 -21.427 7.202 10.513 1.00 0.00 C ATOM 2814 C SER A 176 -20.991 7.011 9.059 1.00 0.00 C ATOM 2815 O SER A 176 -21.794 7.053 8.149 1.00 0.00 O ATOM 2816 CB SER A 176 -20.797 8.462 11.103 1.00 0.00 C ATOM 2817 OG SER A 176 -21.379 9.607 10.493 1.00 0.00 O ATOM 2818 H SER A 176 -20.187 6.246 11.993 1.00 0.00 H ATOM 2819 HA SER A 176 -22.503 7.258 10.581 1.00 0.00 H ATOM 2820 1HB SER A 176 -20.981 8.494 12.164 1.00 0.00 H ATOM 2821 2HB SER A 176 -19.730 8.448 10.925 1.00 0.00 H ATOM 2822 HG SER A 176 -21.460 10.290 11.163 1.00 0.00 H ATOM 2823 N ALA A 177 -19.723 6.796 8.835 1.00 0.00 N ATOM 2824 CA ALA A 177 -19.236 6.597 7.441 1.00 0.00 C ATOM 2825 C ALA A 177 -19.831 5.311 6.858 1.00 0.00 C ATOM 2826 O ALA A 177 -20.134 5.229 5.683 1.00 0.00 O ATOM 2827 CB ALA A 177 -17.717 6.476 7.567 1.00 0.00 C ATOM 2828 H ALA A 177 -19.092 6.762 9.584 1.00 0.00 H ATOM 2829 HA ALA A 177 -19.490 7.445 6.826 1.00 0.00 H ATOM 2830 1HB ALA A 177 -17.436 5.434 7.543 1.00 0.00 H ATOM 2831 2HB ALA A 177 -17.397 6.914 8.501 1.00 0.00 H ATOM 2832 3HB ALA A 177 -17.245 6.995 6.745 1.00 0.00 H ATOM 2833 N ILE A 178 -20.002 4.308 7.674 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.579 3.029 7.174 1.00 0.00 C ATOM 2835 C ILE A 178 -21.939 3.286 6.521 1.00 0.00 C ATOM 2836 O ILE A 178 -22.348 2.581 5.622 1.00 0.00 O ATOM 2837 CB ILE A 178 -20.741 2.156 8.417 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -19.363 1.718 8.914 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -21.574 0.920 8.070 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -18.705 0.816 7.869 1.00 0.00 C ATOM 2841 H ILE A 178 -19.752 4.398 8.618 1.00 0.00 H ATOM 2842 HA ILE A 178 -19.905 2.558 6.476 1.00 0.00 H ATOM 2843 HB ILE A 178 -21.242 2.721 9.190 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -18.746 2.589 9.080 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -19.471 1.173 9.840 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -21.362 0.616 7.055 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -22.623 1.154 8.163 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -21.323 0.115 8.746 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -19.431 0.107 7.498 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -17.880 0.284 8.319 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -18.342 1.420 7.050 1.00 0.00 H ATOM 2852 N SER A 179 -22.642 4.291 6.969 1.00 0.00 N ATOM 2853 CA SER A 179 -23.979 4.592 6.379 1.00 0.00 C ATOM 2854 C SER A 179 -23.825 5.404 5.091 1.00 0.00 C ATOM 2855 O SER A 179 -24.680 5.381 4.228 1.00 0.00 O ATOM 2856 CB SER A 179 -24.702 5.416 7.443 1.00 0.00 C ATOM 2857 OG SER A 179 -25.559 4.567 8.194 1.00 0.00 O ATOM 2858 H SER A 179 -22.293 4.846 7.697 1.00 0.00 H ATOM 2859 HA SER A 179 -24.521 3.679 6.189 1.00 0.00 H ATOM 2860 1HB SER A 179 -23.980 5.865 8.104 1.00 0.00 H ATOM 2861 2HB SER A 179 -25.279 6.195 6.963 1.00 0.00 H ATOM 2862 HG SER A 179 -25.221 3.671 8.129 1.00 0.00 H ATOM 2863 N ARG A 180 -22.747 6.126 4.957 1.00 0.00 N ATOM 2864 CA ARG A 180 -22.539 6.941 3.743 1.00 0.00 C ATOM 2865 C ARG A 180 -22.359 6.043 2.512 1.00 0.00 C ATOM 2866 O ARG A 180 -22.791 6.374 1.426 1.00 0.00 O ATOM 2867 CB ARG A 180 -21.267 7.712 4.056 1.00 0.00 C ATOM 2868 CG ARG A 180 -21.383 8.383 5.424 1.00 0.00 C ATOM 2869 CD ARG A 180 -22.766 9.026 5.578 1.00 0.00 C ATOM 2870 NE ARG A 180 -22.622 9.980 6.713 1.00 0.00 N ATOM 2871 CZ ARG A 180 -22.555 11.263 6.485 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -21.656 11.736 5.664 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -23.389 12.075 7.076 1.00 0.00 N ATOM 2874 H ARG A 180 -22.069 6.143 5.658 1.00 0.00 H ATOM 2875 HA ARG A 180 -23.360 7.625 3.598 1.00 0.00 H ATOM 2876 1HB ARG A 180 -20.431 7.034 4.069 1.00 0.00 H ATOM 2877 2HB ARG A 180 -21.114 8.458 3.310 1.00 0.00 H ATOM 2878 1HG ARG A 180 -21.235 7.645 6.193 1.00 0.00 H ATOM 2879 2HG ARG A 180 -20.628 9.139 5.513 1.00 0.00 H ATOM 2880 1HD ARG A 180 -23.036 9.551 4.672 1.00 0.00 H ATOM 2881 2HD ARG A 180 -23.505 8.277 5.816 1.00 0.00 H ATOM 2882 HE ARG A 180 -22.576 9.643 7.633 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -21.017 11.115 5.211 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -21.605 12.720 5.492 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -24.079 11.712 7.703 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -23.338 13.058 6.902 1.00 0.00 H ATOM 2887 N TYR A 181 -21.741 4.902 2.675 1.00 0.00 N ATOM 2888 CA TYR A 181 -21.558 3.977 1.516 1.00 0.00 C ATOM 2889 C TYR A 181 -21.568 2.543 2.027 1.00 0.00 C ATOM 2890 O TYR A 181 -20.686 1.761 1.734 1.00 0.00 O ATOM 2891 CB TYR A 181 -20.191 4.304 0.903 1.00 0.00 C ATOM 2892 CG TYR A 181 -19.933 5.789 0.955 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -20.162 6.583 -0.175 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -19.459 6.368 2.133 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -19.915 7.961 -0.121 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -19.214 7.743 2.190 1.00 0.00 C ATOM 2897 CZ TYR A 181 -19.442 8.541 1.063 1.00 0.00 C ATOM 2898 OH TYR A 181 -19.198 9.899 1.118 1.00 0.00 O ATOM 2899 H TYR A 181 -21.412 4.640 3.567 1.00 0.00 H ATOM 2900 HA TYR A 181 -22.339 4.123 0.786 1.00 0.00 H ATOM 2901 1HB TYR A 181 -19.419 3.788 1.456 1.00 0.00 H ATOM 2902 2HB TYR A 181 -20.174 3.974 -0.125 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -20.529 6.135 -1.087 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -19.285 5.752 3.005 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -20.091 8.576 -0.990 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -18.855 8.189 3.109 1.00 0.00 H ATOM 2907 HH TYR A 181 -20.039 10.354 1.033 1.00 0.00 H ATOM 2908 N PHE A 182 -22.548 2.197 2.812 1.00 0.00 N ATOM 2909 CA PHE A 182 -22.600 0.834 3.358 1.00 0.00 C ATOM 2910 C PHE A 182 -22.522 -0.197 2.232 1.00 0.00 C ATOM 2911 O PHE A 182 -21.785 -1.159 2.300 1.00 0.00 O ATOM 2912 CB PHE A 182 -23.942 0.744 4.091 1.00 0.00 C ATOM 2913 CG PHE A 182 -25.082 1.319 3.269 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -25.774 0.505 2.361 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -25.470 2.656 3.440 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -26.845 1.027 1.624 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -26.538 3.178 2.699 1.00 0.00 C ATOM 2918 CZ PHE A 182 -27.226 2.363 1.793 1.00 0.00 C ATOM 2919 H PHE A 182 -23.238 2.837 3.053 1.00 0.00 H ATOM 2920 HA PHE A 182 -21.792 0.696 4.056 1.00 0.00 H ATOM 2921 1HB PHE A 182 -24.150 -0.281 4.287 1.00 0.00 H ATOM 2922 2HB PHE A 182 -23.872 1.277 5.023 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -25.478 -0.523 2.224 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -24.938 3.287 4.138 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -27.378 0.398 0.927 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -26.833 4.208 2.829 1.00 0.00 H ATOM 2927 HZ PHE A 182 -28.053 2.765 1.225 1.00 0.00 H ATOM 2928 N GLU A 183 -23.286 0.008 1.202 1.00 0.00 N ATOM 2929 CA GLU A 183 -23.284 -0.948 0.051 1.00 0.00 C ATOM 2930 C GLU A 183 -21.877 -1.088 -0.540 1.00 0.00 C ATOM 2931 O GLU A 183 -21.468 -2.158 -0.947 1.00 0.00 O ATOM 2932 CB GLU A 183 -24.242 -0.352 -0.991 1.00 0.00 C ATOM 2933 CG GLU A 183 -24.104 1.171 -1.031 1.00 0.00 C ATOM 2934 CD GLU A 183 -24.035 1.642 -2.485 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -24.234 0.820 -3.365 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -23.782 2.817 -2.695 1.00 0.00 O ATOM 2937 H GLU A 183 -23.865 0.792 1.190 1.00 0.00 H ATOM 2938 HA GLU A 183 -23.652 -1.908 0.369 1.00 0.00 H ATOM 2939 1HB GLU A 183 -24.005 -0.757 -1.963 1.00 0.00 H ATOM 2940 2HB GLU A 183 -25.258 -0.612 -0.733 1.00 0.00 H ATOM 2941 1HG GLU A 183 -24.959 1.618 -0.544 1.00 0.00 H ATOM 2942 2HG GLU A 183 -23.204 1.461 -0.514 1.00 0.00 H ATOM 2943 N GLU A 184 -21.138 -0.018 -0.602 1.00 0.00 N ATOM 2944 CA GLU A 184 -19.764 -0.091 -1.179 1.00 0.00 C ATOM 2945 C GLU A 184 -18.849 -0.953 -0.304 1.00 0.00 C ATOM 2946 O GLU A 184 -17.969 -1.631 -0.795 1.00 0.00 O ATOM 2947 CB GLU A 184 -19.272 1.355 -1.206 1.00 0.00 C ATOM 2948 CG GLU A 184 -20.240 2.204 -2.031 1.00 0.00 C ATOM 2949 CD GLU A 184 -19.503 3.420 -2.593 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -19.982 3.980 -3.565 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -18.473 3.773 -2.042 1.00 0.00 O ATOM 2952 H GLU A 184 -21.488 0.837 -0.278 1.00 0.00 H ATOM 2953 HA GLU A 184 -19.800 -0.481 -2.184 1.00 0.00 H ATOM 2954 1HB GLU A 184 -19.223 1.737 -0.197 1.00 0.00 H ATOM 2955 2HB GLU A 184 -18.291 1.394 -1.655 1.00 0.00 H ATOM 2956 1HG GLU A 184 -20.634 1.612 -2.844 1.00 0.00 H ATOM 2957 2HG GLU A 184 -21.050 2.538 -1.401 1.00 0.00 H ATOM 2958 N TYR A 185 -19.044 -0.932 0.985 1.00 0.00 N ATOM 2959 CA TYR A 185 -18.174 -1.751 1.878 1.00 0.00 C ATOM 2960 C TYR A 185 -18.616 -3.219 1.862 1.00 0.00 C ATOM 2961 O TYR A 185 -17.801 -4.118 1.794 1.00 0.00 O ATOM 2962 CB TYR A 185 -18.351 -1.146 3.270 1.00 0.00 C ATOM 2963 CG TYR A 185 -17.002 -1.032 3.937 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -16.738 -1.741 5.114 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -16.014 -0.216 3.374 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -15.484 -1.635 5.729 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -14.760 -0.110 3.989 1.00 0.00 C ATOM 2968 CZ TYR A 185 -14.495 -0.819 5.165 1.00 0.00 C ATOM 2969 OH TYR A 185 -13.259 -0.714 5.770 1.00 0.00 O ATOM 2970 H TYR A 185 -19.754 -0.376 1.365 1.00 0.00 H ATOM 2971 HA TYR A 185 -17.142 -1.668 1.573 1.00 0.00 H ATOM 2972 1HB TYR A 185 -18.796 -0.165 3.184 1.00 0.00 H ATOM 2973 2HB TYR A 185 -18.992 -1.782 3.862 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -17.501 -2.371 5.548 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -16.219 0.331 2.468 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -15.279 -2.183 6.637 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -13.998 0.521 3.555 1.00 0.00 H ATOM 2978 HH TYR A 185 -12.890 -1.597 5.847 1.00 0.00 H ATOM 2979 N ARG A 186 -19.895 -3.471 1.928 1.00 0.00 N ATOM 2980 CA ARG A 186 -20.384 -4.868 1.920 1.00 0.00 C ATOM 2981 C ARG A 186 -20.146 -5.515 0.556 1.00 0.00 C ATOM 2982 O ARG A 186 -20.338 -6.700 0.375 1.00 0.00 O ATOM 2983 CB ARG A 186 -21.873 -4.727 2.195 1.00 0.00 C ATOM 2984 CG ARG A 186 -22.512 -3.914 1.071 1.00 0.00 C ATOM 2985 CD ARG A 186 -24.015 -4.193 1.021 1.00 0.00 C ATOM 2986 NE ARG A 186 -24.294 -4.508 -0.407 1.00 0.00 N ATOM 2987 CZ ARG A 186 -25.343 -4.005 -0.997 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -26.536 -4.429 -0.680 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -25.199 -3.076 -1.901 1.00 0.00 N ATOM 2990 H ARG A 186 -20.541 -2.741 1.984 1.00 0.00 H ATOM 2991 HA ARG A 186 -19.915 -5.437 2.695 1.00 0.00 H ATOM 2992 1HB ARG A 186 -22.318 -5.696 2.238 1.00 0.00 H ATOM 2993 2HB ARG A 186 -22.021 -4.216 3.134 1.00 0.00 H ATOM 2994 1HG ARG A 186 -22.344 -2.865 1.251 1.00 0.00 H ATOM 2995 2HG ARG A 186 -22.066 -4.191 0.129 1.00 0.00 H ATOM 2996 1HD ARG A 186 -24.262 -5.037 1.651 1.00 0.00 H ATOM 2997 2HD ARG A 186 -24.571 -3.320 1.323 1.00 0.00 H ATOM 2998 HE ARG A 186 -23.687 -5.094 -0.906 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -26.645 -5.140 0.015 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -27.341 -4.045 -1.133 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -24.285 -2.749 -2.143 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -26.003 -2.690 -2.354 1.00 0.00 H ATOM 3003 N ARG A 187 -19.724 -4.739 -0.397 1.00 0.00 N ATOM 3004 CA ARG A 187 -19.461 -5.282 -1.761 1.00 0.00 C ATOM 3005 C ARG A 187 -20.641 -6.136 -2.243 1.00 0.00 C ATOM 3006 O ARG A 187 -21.524 -5.657 -2.926 1.00 0.00 O ATOM 3007 CB ARG A 187 -18.206 -6.135 -1.600 1.00 0.00 C ATOM 3008 CG ARG A 187 -17.978 -6.964 -2.866 1.00 0.00 C ATOM 3009 CD ARG A 187 -16.560 -7.537 -2.846 1.00 0.00 C ATOM 3010 NE ARG A 187 -16.516 -8.406 -1.639 1.00 0.00 N ATOM 3011 CZ ARG A 187 -16.632 -9.700 -1.762 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -17.675 -10.206 -2.359 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -15.704 -10.487 -1.289 1.00 0.00 N ATOM 3014 H ARG A 187 -19.572 -3.795 -0.212 1.00 0.00 H ATOM 3015 HA ARG A 187 -19.272 -4.478 -2.454 1.00 0.00 H ATOM 3016 1HB ARG A 187 -17.355 -5.490 -1.432 1.00 0.00 H ATOM 3017 2HB ARG A 187 -18.331 -6.792 -0.756 1.00 0.00 H ATOM 3018 1HG ARG A 187 -18.695 -7.771 -2.902 1.00 0.00 H ATOM 3019 2HG ARG A 187 -18.098 -6.334 -3.735 1.00 0.00 H ATOM 3020 1HD ARG A 187 -16.378 -8.120 -3.740 1.00 0.00 H ATOM 3021 2HD ARG A 187 -15.833 -6.745 -2.759 1.00 0.00 H ATOM 3022 HE ARG A 187 -16.402 -8.007 -0.751 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -18.386 -9.603 -2.721 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -17.765 -11.198 -2.456 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -14.905 -10.099 -0.831 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -15.793 -11.478 -1.383 1.00 0.00 H ATOM 3027 N PHE A 188 -20.660 -7.397 -1.901 1.00 0.00 N ATOM 3028 CA PHE A 188 -21.780 -8.275 -2.350 1.00 0.00 C ATOM 3029 C PHE A 188 -22.390 -9.020 -1.158 1.00 0.00 C ATOM 3030 O PHE A 188 -23.577 -9.268 -1.111 1.00 0.00 O ATOM 3031 CB PHE A 188 -21.133 -9.258 -3.325 1.00 0.00 C ATOM 3032 CG PHE A 188 -22.028 -9.448 -4.528 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -23.209 -10.193 -4.414 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -21.672 -8.883 -5.759 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -24.033 -10.371 -5.532 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -22.497 -9.062 -6.876 1.00 0.00 C ATOM 3037 CZ PHE A 188 -23.677 -9.807 -6.762 1.00 0.00 C ATOM 3038 H PHE A 188 -19.936 -7.767 -1.354 1.00 0.00 H ATOM 3039 HA PHE A 188 -22.533 -7.695 -2.859 1.00 0.00 H ATOM 3040 1HB PHE A 188 -20.177 -8.870 -3.645 1.00 0.00 H ATOM 3041 2HB PHE A 188 -20.988 -10.209 -2.833 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -23.484 -10.629 -3.464 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -20.761 -8.308 -5.847 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -24.944 -10.944 -5.444 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -22.221 -8.628 -7.825 1.00 0.00 H ATOM 3046 HZ PHE A 188 -24.313 -9.944 -7.625 1.00 0.00 H ATOM 3047 N PHE A 189 -21.585 -9.386 -0.196 1.00 0.00 N ATOM 3048 CA PHE A 189 -22.120 -10.122 0.988 1.00 0.00 C ATOM 3049 C PHE A 189 -23.040 -9.217 1.815 1.00 0.00 C ATOM 3050 O PHE A 189 -23.026 -8.012 1.666 1.00 0.00 O ATOM 3051 CB PHE A 189 -20.886 -10.510 1.802 1.00 0.00 C ATOM 3052 CG PHE A 189 -20.382 -11.857 1.341 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -20.577 -12.261 0.015 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -19.719 -12.701 2.240 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -20.110 -13.510 -0.412 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -19.252 -13.950 1.814 1.00 0.00 C ATOM 3057 CZ PHE A 189 -19.447 -14.354 0.487 1.00 0.00 C ATOM 3058 H PHE A 189 -20.629 -9.181 -0.255 1.00 0.00 H ATOM 3059 HA PHE A 189 -22.646 -11.009 0.673 1.00 0.00 H ATOM 3060 1HB PHE A 189 -20.113 -9.768 1.661 1.00 0.00 H ATOM 3061 2HB PHE A 189 -21.146 -10.563 2.848 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -21.089 -11.611 -0.679 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -19.567 -12.388 3.263 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -20.262 -13.823 -1.434 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -18.741 -14.601 2.507 1.00 0.00 H ATOM 3066 HZ PHE A 189 -19.088 -15.317 0.157 1.00 0.00 H ATOM 3067 N PRO A 190 -23.810 -9.841 2.667 1.00 0.00 N ATOM 3068 CA PRO A 190 -24.751 -9.092 3.537 1.00 0.00 C ATOM 3069 C PRO A 190 -23.988 -8.404 4.673 1.00 0.00 C ATOM 3070 O PRO A 190 -22.915 -8.827 5.057 1.00 0.00 O ATOM 3071 CB PRO A 190 -25.676 -10.177 4.080 1.00 0.00 C ATOM 3072 CG PRO A 190 -24.879 -11.442 4.015 1.00 0.00 C ATOM 3073 CD PRO A 190 -23.880 -11.289 2.895 1.00 0.00 C ATOM 3074 HA PRO A 190 -25.316 -8.375 2.963 1.00 0.00 H ATOM 3075 1HB PRO A 190 -25.953 -9.955 5.102 1.00 0.00 H ATOM 3076 2HB PRO A 190 -26.556 -10.263 3.463 1.00 0.00 H ATOM 3077 1HG PRO A 190 -24.364 -11.600 4.953 1.00 0.00 H ATOM 3078 2HG PRO A 190 -25.530 -12.277 3.808 1.00 0.00 H ATOM 3079 1HD PRO A 190 -22.915 -11.675 3.196 1.00 0.00 H ATOM 3080 2HD PRO A 190 -24.228 -11.790 2.005 1.00 0.00 H ATOM 3081 N ILE A 191 -24.530 -7.348 5.216 1.00 0.00 N ATOM 3082 CA ILE A 191 -23.828 -6.638 6.327 1.00 0.00 C ATOM 3083 C ILE A 191 -24.270 -7.207 7.679 1.00 0.00 C ATOM 3084 O ILE A 191 -23.459 -7.500 8.535 1.00 0.00 O ATOM 3085 CB ILE A 191 -24.248 -5.172 6.200 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -24.233 -4.758 4.724 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -23.272 -4.293 6.985 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -24.352 -3.237 4.614 1.00 0.00 C ATOM 3089 H ILE A 191 -25.397 -7.020 4.895 1.00 0.00 H ATOM 3090 HA ILE A 191 -22.759 -6.727 6.213 1.00 0.00 H ATOM 3091 HB ILE A 191 -25.243 -5.047 6.600 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -23.308 -5.082 4.269 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -25.066 -5.219 4.215 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -22.429 -4.042 6.359 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -22.927 -4.830 7.857 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -23.772 -3.388 7.296 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -25.196 -2.986 3.987 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -23.450 -2.835 4.179 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -24.498 -2.815 5.596 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 17.479 -6.873 -8.161 1.00 0.00 O ATOM 3102 C5* G B 1 16.345 -7.164 -7.338 1.00 0.00 C ATOM 3103 C4* G B 1 16.477 -6.510 -5.982 1.00 0.00 C ATOM 3104 O4* G B 1 16.479 -7.539 -4.960 1.00 0.00 O ATOM 3105 C3* G B 1 17.769 -5.719 -5.766 1.00 0.00 C ATOM 3106 O3* G B 1 17.558 -4.326 -6.021 1.00 0.00 O ATOM 3107 C2* G B 1 18.070 -5.958 -4.299 1.00 0.00 C ATOM 3108 C1* G B 1 17.633 -7.399 -4.142 1.00 0.00 C ATOM 3109 N9 G B 1 18.611 -8.369 -4.609 1.00 0.00 N ATOM 3110 C8 G B 1 18.704 -8.836 -5.885 1.00 0.00 C ATOM 3111 N7 G B 1 19.664 -9.703 -6.052 1.00 0.00 N ATOM 3112 C5 G B 1 20.242 -9.812 -4.795 1.00 0.00 C ATOM 3113 C6 G B 1 21.331 -10.603 -4.350 1.00 0.00 C ATOM 3114 O6 G B 1 22.027 -11.393 -4.999 1.00 0.00 O ATOM 3115 N1 G B 1 21.586 -10.407 -2.996 1.00 0.00 N ATOM 3116 C2 G B 1 20.884 -9.556 -2.177 1.00 0.00 C ATOM 3117 N2 G B 1 21.285 -9.501 -0.899 1.00 0.00 N ATOM 3118 N3 G B 1 19.864 -8.817 -2.579 1.00 0.00 N ATOM 3119 C4 G B 1 19.601 -8.992 -3.890 1.00 0.00 C ATOM 3120 1H5* G B 1 16.262 -8.242 -7.204 1.00 0.00 H ATOM 3121 2H5* G B 1 15.441 -6.797 -7.821 1.00 0.00 H ATOM 3122 H4* G B 1 15.655 -5.801 -5.877 1.00 0.00 H ATOM 3123 H3* G B 1 18.567 -6.086 -6.409 1.00 0.00 H ATOM 3124 H1* G B 1 17.362 -7.629 -3.112 1.00 0.00 H ATOM 3125 H8 G B 1 18.044 -8.508 -6.671 1.00 0.00 H ATOM 3126 H1 G B 1 22.346 -10.930 -2.586 1.00 0.00 H ATOM 3127 1H2 G B 1 20.811 -8.894 -0.247 1.00 0.00 H ATOM 3128 2H2 G B 1 22.065 -10.064 -0.589 1.00 0.00 H ATOM 3129 H5T G B 1 17.267 -6.090 -8.675 1.00 0.00 H ATOM 3130 1H2* G B 1 19.128 -5.823 -4.086 1.00 0.00 H ATOM 3131 2H2* G B 1 17.517 -5.270 -3.661 1.00 0.00 H ATOM 3132 P T B 2 18.792 -3.409 -6.490 1.00 0.00 P ATOM 3133 O1P T B 2 18.837 -3.452 -7.974 1.00 0.00 O ATOM 3134 O2P T B 2 19.992 -3.803 -5.709 1.00 0.00 O ATOM 3135 O5* T B 2 18.370 -1.938 -6.048 1.00 0.00 O ATOM 3136 C5* T B 2 17.011 -1.511 -6.126 1.00 0.00 C ATOM 3137 C4* T B 2 16.943 -0.006 -6.224 1.00 0.00 C ATOM 3138 O4* T B 2 16.950 0.366 -7.622 1.00 0.00 O ATOM 3139 C3* T B 2 15.683 0.624 -5.618 1.00 0.00 C ATOM 3140 O3* T B 2 16.032 1.400 -4.468 1.00 0.00 O ATOM 3141 C2* T B 2 15.146 1.513 -6.726 1.00 0.00 C ATOM 3142 C1* T B 2 15.662 0.820 -7.966 1.00 0.00 C ATOM 3143 N1 T B 2 14.879 -0.346 -8.398 1.00 0.00 N ATOM 3144 C2 T B 2 15.233 -0.993 -9.560 1.00 0.00 C ATOM 3145 O2 T B 2 16.162 -0.635 -10.266 1.00 0.00 O ATOM 3146 N3 T B 2 14.454 -2.079 -9.867 1.00 0.00 N ATOM 3147 C4 T B 2 13.385 -2.568 -9.144 1.00 0.00 C ATOM 3148 O4 T B 2 12.778 -3.557 -9.543 1.00 0.00 O ATOM 3149 C5 T B 2 13.072 -1.835 -7.938 1.00 0.00 C ATOM 3150 C5M T B 2 11.963 -2.320 -7.060 1.00 0.00 C ATOM 3151 C6 T B 2 13.821 -0.769 -7.632 1.00 0.00 C ATOM 3152 1H5* T B 2 16.473 -1.835 -5.235 1.00 0.00 H ATOM 3153 2H5* T B 2 16.540 -1.947 -7.007 1.00 0.00 H ATOM 3154 H4* T B 2 17.789 0.397 -5.670 1.00 0.00 H ATOM 3155 H3* T B 2 14.964 -0.141 -5.328 1.00 0.00 H ATOM 3156 1H2* T B 2 14.058 1.565 -6.703 1.00 0.00 H ATOM 3157 2H2* T B 2 15.525 2.532 -6.636 1.00 0.00 H ATOM 3158 H1* T B 2 15.750 1.512 -8.795 1.00 0.00 H ATOM 3159 H3 T B 2 14.692 -2.579 -10.712 1.00 0.00 H ATOM 3160 1H5M T B 2 12.314 -2.368 -6.029 1.00 0.00 H ATOM 3161 2H5M T B 2 11.650 -3.313 -7.385 1.00 0.00 H ATOM 3162 3H5M T B 2 11.120 -1.634 -7.126 1.00 0.00 H ATOM 3163 H6 T B 2 13.580 -0.203 -6.735 1.00 0.00 H ATOM 3164 P G B 3 14.976 2.450 -3.866 1.00 0.00 P ATOM 3165 O1P G B 3 15.513 2.957 -2.577 1.00 0.00 O ATOM 3166 O2P G B 3 13.638 1.809 -3.901 1.00 0.00 O ATOM 3167 O5* G B 3 14.980 3.647 -4.916 1.00 0.00 O ATOM 3168 C5* G B 3 13.775 4.055 -5.564 1.00 0.00 C ATOM 3169 C4* G B 3 14.023 5.292 -6.394 1.00 0.00 C ATOM 3170 O4* G B 3 15.022 4.982 -7.398 1.00 0.00 O ATOM 3171 C3* G B 3 12.797 5.805 -7.155 1.00 0.00 C ATOM 3172 O3* G B 3 12.255 6.966 -6.507 1.00 0.00 O ATOM 3173 C2* G B 3 13.351 6.157 -8.523 1.00 0.00 C ATOM 3174 C1* G B 3 14.474 5.161 -8.691 1.00 0.00 C ATOM 3175 N9 G B 3 14.062 3.854 -9.189 1.00 0.00 N ATOM 3176 C8 G B 3 13.031 3.093 -8.712 1.00 0.00 C ATOM 3177 N7 G B 3 12.886 1.962 -9.347 1.00 0.00 N ATOM 3178 C5 G B 3 13.891 1.978 -10.306 1.00 0.00 C ATOM 3179 C6 G B 3 14.234 1.020 -11.294 1.00 0.00 C ATOM 3180 O6 G B 3 13.704 -0.072 -11.527 1.00 0.00 O ATOM 3181 N1 G B 3 15.319 1.439 -12.057 1.00 0.00 N ATOM 3182 C2 G B 3 15.988 2.626 -11.892 1.00 0.00 C ATOM 3183 N2 G B 3 17.011 2.849 -12.731 1.00 0.00 N ATOM 3184 N3 G B 3 15.678 3.530 -10.974 1.00 0.00 N ATOM 3185 C4 G B 3 14.626 3.142 -10.222 1.00 0.00 C ATOM 3186 1H5* G B 3 13.012 4.274 -4.816 1.00 0.00 H ATOM 3187 2H5* G B 3 13.419 3.255 -6.214 1.00 0.00 H ATOM 3188 H4* G B 3 14.328 6.090 -5.714 1.00 0.00 H ATOM 3189 H3* G B 3 12.028 5.041 -7.217 1.00 0.00 H ATOM 3190 H1* G B 3 15.252 5.555 -9.340 1.00 0.00 H ATOM 3191 H8 G B 3 12.404 3.401 -7.891 1.00 0.00 H ATOM 3192 H1 G B 3 15.639 0.821 -12.789 1.00 0.00 H ATOM 3193 1H2 G B 3 17.544 3.704 -12.663 1.00 0.00 H ATOM 3194 2H2 G B 3 17.247 2.160 -13.431 1.00 0.00 H ATOM 3195 1H2* G B 3 12.594 6.062 -9.300 1.00 0.00 H ATOM 3196 2H2* G B 3 13.725 7.174 -8.549 1.00 0.00 H ATOM 3197 P T B 4 12.134 8.353 -7.314 1.00 0.00 P ATOM 3198 O1P T B 4 11.686 8.035 -8.693 1.00 0.00 O ATOM 3199 O2P T B 4 13.389 9.118 -7.109 1.00 0.00 O ATOM 3200 O5* T B 4 10.949 9.131 -6.587 1.00 0.00 O ATOM 3201 C5* T B 4 9.985 9.869 -7.342 1.00 0.00 C ATOM 3202 C4* T B 4 8.802 8.991 -7.673 1.00 0.00 C ATOM 3203 O4* T B 4 8.645 8.920 -9.102 1.00 0.00 O ATOM 3204 C3* T B 4 8.938 7.543 -7.213 1.00 0.00 C ATOM 3205 O3* T B 4 8.363 7.388 -5.911 1.00 0.00 O ATOM 3206 C2* T B 4 8.169 6.746 -8.251 1.00 0.00 C ATOM 3207 C1* T B 4 8.049 7.682 -9.453 1.00 0.00 C ATOM 3208 N1 T B 4 8.747 7.169 -10.634 1.00 0.00 N ATOM 3209 C2 T B 4 8.275 7.455 -11.895 1.00 0.00 C ATOM 3210 O2 T B 4 7.281 8.133 -12.097 1.00 0.00 O ATOM 3211 N3 T B 4 9.014 6.912 -12.914 1.00 0.00 N ATOM 3212 C4 T B 4 10.149 6.130 -12.795 1.00 0.00 C ATOM 3213 O4 T B 4 10.711 5.707 -13.802 1.00 0.00 O ATOM 3214 C5 T B 4 10.579 5.877 -11.438 1.00 0.00 C ATOM 3215 C5M T B 4 11.776 5.018 -11.196 1.00 0.00 C ATOM 3216 C6 T B 4 9.869 6.405 -10.440 1.00 0.00 C ATOM 3217 1H5* T B 4 10.438 10.225 -8.267 1.00 0.00 H ATOM 3218 2H5* T B 4 9.642 10.726 -6.760 1.00 0.00 H ATOM 3219 H4* T B 4 7.932 9.405 -7.165 1.00 0.00 H ATOM 3220 H3* T B 4 9.977 7.240 -7.183 1.00 0.00 H ATOM 3221 1H2* T B 4 8.697 5.827 -8.500 1.00 0.00 H ATOM 3222 2H2* T B 4 7.198 6.453 -7.877 1.00 0.00 H ATOM 3223 H1* T B 4 7.009 7.861 -9.709 1.00 0.00 H ATOM 3224 H3 T B 4 8.700 7.109 -13.855 1.00 0.00 H ATOM 3225 1H5M T B 4 12.681 5.593 -11.388 1.00 0.00 H ATOM 3226 2H5M T B 4 11.745 4.152 -11.855 1.00 0.00 H ATOM 3227 3H5M T B 4 11.770 4.686 -10.156 1.00 0.00 H ATOM 3228 H6 T B 4 10.199 6.223 -9.416 1.00 0.00 H ATOM 3229 P G B 5 8.965 8.213 -4.666 1.00 0.00 P ATOM 3230 O1P G B 5 10.409 7.878 -4.574 1.00 0.00 O ATOM 3231 O2P G B 5 8.085 7.988 -3.492 1.00 0.00 O ATOM 3232 O5* G B 5 8.840 9.742 -5.100 1.00 0.00 O ATOM 3233 C5* G B 5 7.723 10.537 -4.692 1.00 0.00 C ATOM 3234 C4* G B 5 8.168 11.943 -4.364 1.00 0.00 C ATOM 3235 O4* G B 5 7.461 12.400 -3.187 1.00 0.00 O ATOM 3236 C3* G B 5 9.661 12.109 -4.067 1.00 0.00 C ATOM 3237 O3* G B 5 10.270 12.923 -5.074 1.00 0.00 O ATOM 3238 C2* G B 5 9.710 12.814 -2.725 1.00 0.00 C ATOM 3239 C1* G B 5 8.367 12.483 -2.112 1.00 0.00 C ATOM 3240 N9 G B 5 8.339 11.213 -1.409 1.00 0.00 N ATOM 3241 C8 G B 5 9.146 10.161 -1.682 1.00 0.00 C ATOM 3242 N7 G B 5 8.932 9.125 -0.914 1.00 0.00 N ATOM 3243 C5 G B 5 7.907 9.539 -0.073 1.00 0.00 C ATOM 3244 C6 G B 5 7.242 8.855 0.978 1.00 0.00 C ATOM 3245 O6 G B 5 7.432 7.705 1.391 1.00 0.00 O ATOM 3246 N1 G B 5 6.265 9.651 1.568 1.00 0.00 N ATOM 3247 C2 G B 5 5.967 10.940 1.197 1.00 0.00 C ATOM 3248 N2 G B 5 4.992 11.546 1.892 1.00 0.00 N ATOM 3249 N3 G B 5 6.577 11.586 0.218 1.00 0.00 N ATOM 3250 C4 G B 5 7.530 10.832 -0.368 1.00 0.00 C ATOM 3251 1H5* G B 5 7.259 10.093 -3.812 1.00 0.00 H ATOM 3252 2H5* G B 5 6.991 10.577 -5.498 1.00 0.00 H ATOM 3253 H4* G B 5 7.970 12.552 -5.236 1.00 0.00 H ATOM 3254 H3* G B 5 10.164 11.146 -4.034 1.00 0.00 H ATOM 3255 H1* G B 5 8.041 13.259 -1.440 1.00 0.00 H ATOM 3256 H8 G B 5 9.890 10.200 -2.452 1.00 0.00 H ATOM 3257 H1 G B 5 5.734 9.252 2.328 1.00 0.00 H ATOM 3258 1H2 G B 5 4.728 12.495 1.667 1.00 0.00 H ATOM 3259 2H2 G B 5 4.526 11.055 2.640 1.00 0.00 H ATOM 3260 1H2* G B 5 10.539 12.448 -2.122 1.00 0.00 H ATOM 3261 2H2* G B 5 9.843 13.887 -2.842 1.00 0.00 H ATOM 3262 P G B 6 10.027 14.515 -5.067 1.00 0.00 P ATOM 3263 O1P G B 6 9.999 14.987 -6.475 1.00 0.00 O ATOM 3264 O2P G B 6 11.002 15.104 -4.114 1.00 0.00 O ATOM 3265 O5* G B 6 8.567 14.692 -4.451 1.00 0.00 O ATOM 3266 C5* G B 6 8.337 15.561 -3.339 1.00 0.00 C ATOM 3267 C4* G B 6 7.607 16.806 -3.788 1.00 0.00 C ATOM 3268 O4* G B 6 7.484 16.788 -5.223 1.00 0.00 O ATOM 3269 C3* G B 6 6.178 16.947 -3.276 1.00 0.00 C ATOM 3270 O3* G B 6 5.795 18.327 -3.218 1.00 0.00 O ATOM 3271 C2* G B 6 5.361 16.209 -4.323 1.00 0.00 C ATOM 3272 C1* G B 6 6.233 16.223 -5.578 1.00 0.00 C ATOM 3273 N9 G B 6 6.485 14.898 -6.131 1.00 0.00 N ATOM 3274 C8 G B 6 6.009 13.701 -5.656 1.00 0.00 C ATOM 3275 N7 G B 6 6.401 12.675 -6.359 1.00 0.00 N ATOM 3276 C5 G B 6 7.191 13.227 -7.358 1.00 0.00 C ATOM 3277 C6 G B 6 7.897 12.605 -8.420 1.00 0.00 C ATOM 3278 O6 G B 6 7.971 11.403 -8.698 1.00 0.00 O ATOM 3279 N1 G B 6 8.569 13.540 -9.202 1.00 0.00 N ATOM 3280 C2 G B 6 8.568 14.897 -8.988 1.00 0.00 C ATOM 3281 N2 G B 6 9.284 15.633 -9.851 1.00 0.00 N ATOM 3282 N3 G B 6 7.915 15.488 -8.002 1.00 0.00 N ATOM 3283 C4 G B 6 7.252 14.600 -7.232 1.00 0.00 C ATOM 3284 1H5* G B 6 9.290 15.848 -2.894 1.00 0.00 H ATOM 3285 2H5* G B 6 7.735 15.047 -2.589 1.00 0.00 H ATOM 3286 H4* G B 6 8.160 17.666 -3.418 1.00 0.00 H ATOM 3287 H3* G B 6 6.068 16.501 -2.288 1.00 0.00 H ATOM 3288 H1* G B 6 5.791 16.845 -6.355 1.00 0.00 H ATOM 3289 H8 G B 6 5.381 13.620 -4.781 1.00 0.00 H ATOM 3290 H1 G B 6 9.100 13.192 -9.989 1.00 0.00 H ATOM 3291 1H2 G B 6 9.324 16.637 -9.745 1.00 0.00 H ATOM 3292 2H2 G B 6 9.785 15.185 -10.604 1.00 0.00 H ATOM 3293 1H2* G B 6 5.127 15.199 -3.995 1.00 0.00 H ATOM 3294 2H2* G B 6 4.416 16.716 -4.518 1.00 0.00 H ATOM 3295 P G B 7 4.935 18.865 -1.971 1.00 0.00 P ATOM 3296 O1P G B 7 5.730 19.932 -1.312 1.00 0.00 O ATOM 3297 O2P G B 7 4.482 17.694 -1.178 1.00 0.00 O ATOM 3298 O5* G B 7 3.655 19.541 -2.639 1.00 0.00 O ATOM 3299 C5* G B 7 2.980 20.630 -2.003 1.00 0.00 C ATOM 3300 C4* G B 7 1.800 20.122 -1.207 1.00 0.00 C ATOM 3301 O4* G B 7 1.652 18.702 -1.382 1.00 0.00 O ATOM 3302 C3* G B 7 1.888 20.283 0.300 1.00 0.00 C ATOM 3303 O3* G B 7 1.585 21.629 0.688 1.00 0.00 O ATOM 3304 C2* G B 7 0.810 19.323 0.751 1.00 0.00 C ATOM 3305 C1* G B 7 0.831 18.234 -0.321 1.00 0.00 C ATOM 3306 N9 G B 7 1.370 16.967 0.151 1.00 0.00 N ATOM 3307 C8 G B 7 1.360 16.536 1.445 1.00 0.00 C ATOM 3308 N7 G B 7 1.925 15.371 1.608 1.00 0.00 N ATOM 3309 C5 G B 7 2.324 15.007 0.328 1.00 0.00 C ATOM 3310 C6 G B 7 2.987 13.841 -0.132 1.00 0.00 C ATOM 3311 O6 G B 7 3.369 12.862 0.520 1.00 0.00 O ATOM 3312 N1 G B 7 3.197 13.882 -1.507 1.00 0.00 N ATOM 3313 C2 G B 7 2.817 14.910 -2.332 1.00 0.00 C ATOM 3314 N2 G B 7 3.104 14.761 -3.631 1.00 0.00 N ATOM 3315 N3 G B 7 2.199 16.004 -1.916 1.00 0.00 N ATOM 3316 C4 G B 7 1.985 15.984 -0.585 1.00 0.00 C ATOM 3317 1H5* G B 7 2.624 21.332 -2.758 1.00 0.00 H ATOM 3318 2H5* G B 7 3.667 21.146 -1.332 1.00 0.00 H ATOM 3319 H4* G B 7 0.913 20.674 -1.514 1.00 0.00 H ATOM 3320 H3* G B 7 2.871 20.001 0.674 1.00 0.00 H ATOM 3321 H1* G B 7 -0.165 18.066 -0.714 1.00 0.00 H ATOM 3322 H8 G B 7 0.912 17.104 2.242 1.00 0.00 H ATOM 3323 H1 G B 7 3.665 13.096 -1.930 1.00 0.00 H ATOM 3324 1H2 G B 7 2.851 15.481 -4.291 1.00 0.00 H ATOM 3325 2H2 G B 7 3.579 13.927 -3.947 1.00 0.00 H ATOM 3326 1H2* G B 7 1.008 18.930 1.747 1.00 0.00 H ATOM 3327 2H2* G B 7 -0.163 19.809 0.767 1.00 0.00 H ATOM 3328 P T B 8 0.393 21.914 1.733 1.00 0.00 P ATOM 3329 O1P T B 8 -0.897 21.802 1.006 1.00 0.00 O ATOM 3330 O2P T B 8 0.723 23.172 2.451 1.00 0.00 O ATOM 3331 O5* T B 8 0.483 20.715 2.778 1.00 0.00 O ATOM 3332 C5* T B 8 -0.660 19.916 3.072 1.00 0.00 C ATOM 3333 C4* T B 8 -0.327 18.875 4.116 1.00 0.00 C ATOM 3334 O4* T B 8 0.720 18.000 3.628 1.00 0.00 O ATOM 3335 C3* T B 8 0.160 19.474 5.430 1.00 0.00 C ATOM 3336 O3* T B 8 -0.791 19.225 6.468 1.00 0.00 O ATOM 3337 C2* T B 8 1.465 18.768 5.735 1.00 0.00 C ATOM 3338 C1* T B 8 1.852 18.016 4.477 1.00 0.00 C ATOM 3339 N1 T B 8 2.933 18.678 3.757 1.00 0.00 N ATOM 3340 C2 T B 8 4.101 18.016 3.463 1.00 0.00 C ATOM 3341 O2 T B 8 4.303 16.851 3.766 1.00 0.00 O ATOM 3342 N3 T B 8 5.028 18.773 2.795 1.00 0.00 N ATOM 3343 C4 T B 8 4.898 20.091 2.402 1.00 0.00 C ATOM 3344 O4 T B 8 5.819 20.646 1.808 1.00 0.00 O ATOM 3345 C5 T B 8 3.639 20.714 2.744 1.00 0.00 C ATOM 3346 C5M T B 8 3.393 22.130 2.332 1.00 0.00 C ATOM 3347 C6 T B 8 2.729 19.981 3.399 1.00 0.00 C ATOM 3348 1H5* T B 8 -0.999 19.421 2.175 1.00 0.00 H ATOM 3349 2H5* T B 8 -1.459 20.552 3.444 1.00 0.00 H ATOM 3350 H4* T B 8 -1.248 18.347 4.347 1.00 0.00 H ATOM 3351 H3* T B 8 0.297 20.543 5.338 1.00 0.00 H ATOM 3352 1H2* T B 8 2.224 19.480 6.034 1.00 0.00 H ATOM 3353 2H2* T B 8 1.344 18.081 6.546 1.00 0.00 H ATOM 3354 H1* T B 8 2.147 16.984 4.693 1.00 0.00 H ATOM 3355 H3 T B 8 5.902 18.319 2.569 1.00 0.00 H ATOM 3356 1H5M T B 8 4.342 22.612 2.097 1.00 0.00 H ATOM 3357 2H5M T B 8 2.750 22.145 1.451 1.00 0.00 H ATOM 3358 3H5M T B 8 2.905 22.666 3.145 1.00 0.00 H ATOM 3359 H6 T B 8 1.767 20.435 3.664 1.00 0.00 H ATOM 3360 P G B 9 -0.915 20.256 7.697 1.00 0.00 P ATOM 3361 O1P G B 9 -0.297 21.536 7.267 1.00 0.00 O ATOM 3362 O2P G B 9 -0.425 19.581 8.927 1.00 0.00 O ATOM 3363 O5* G B 9 -2.482 20.493 7.849 1.00 0.00 O ATOM 3364 C5* G B 9 -3.293 19.584 8.591 1.00 0.00 C ATOM 3365 C4* G B 9 -4.254 18.873 7.666 1.00 0.00 C ATOM 3366 O4* G B 9 -5.145 19.853 7.079 1.00 0.00 O ATOM 3367 C3* G B 9 -3.585 18.158 6.488 1.00 0.00 C ATOM 3368 O3* G B 9 -3.636 16.735 6.662 1.00 0.00 O ATOM 3369 C2* G B 9 -4.419 18.588 5.296 1.00 0.00 C ATOM 3370 C1* G B 9 -4.839 19.976 5.710 1.00 0.00 C ATOM 3371 N9 G B 9 -3.842 21.034 5.575 1.00 0.00 N ATOM 3372 C8 G B 9 -2.498 20.891 5.348 1.00 0.00 C ATOM 3373 N7 G B 9 -1.860 22.027 5.287 1.00 0.00 N ATOM 3374 C5 G B 9 -2.845 22.984 5.482 1.00 0.00 C ATOM 3375 C6 G B 9 -2.757 24.401 5.520 1.00 0.00 C ATOM 3376 O6 G B 9 -1.756 25.115 5.382 1.00 0.00 O ATOM 3377 N1 G B 9 -4.000 24.984 5.744 1.00 0.00 N ATOM 3378 C2 G B 9 -5.177 24.296 5.910 1.00 0.00 C ATOM 3379 N2 G B 9 -6.272 25.043 6.118 1.00 0.00 N ATOM 3380 N3 G B 9 -5.273 22.975 5.877 1.00 0.00 N ATOM 3381 C4 G B 9 -4.076 22.389 5.660 1.00 0.00 C ATOM 3382 1H5* G B 9 -3.861 20.128 9.345 1.00 0.00 H ATOM 3383 2H5* G B 9 -2.660 18.845 9.081 1.00 0.00 H ATOM 3384 H4* G B 9 -4.773 18.113 8.248 1.00 0.00 H ATOM 3385 H3* G B 9 -2.546 18.467 6.385 1.00 0.00 H ATOM 3386 H1* G B 9 -5.741 20.279 5.183 1.00 0.00 H ATOM 3387 H8 G B 9 -2.018 19.934 5.219 1.00 0.00 H ATOM 3388 H1 G B 9 -4.043 25.993 5.787 1.00 0.00 H ATOM 3389 1H2 G B 9 -7.170 24.603 6.249 1.00 0.00 H ATOM 3390 2H2 G B 9 -6.194 26.050 6.148 1.00 0.00 H ATOM 3391 1H2* G B 9 -3.845 18.588 4.382 1.00 0.00 H ATOM 3392 2H2* G B 9 -5.265 17.918 5.143 1.00 0.00 H ATOM 3393 P T B 10 -4.959 16.044 7.262 1.00 0.00 P ATOM 3394 O1P T B 10 -4.771 15.871 8.726 1.00 0.00 O ATOM 3395 O2P T B 10 -5.255 14.859 6.419 1.00 0.00 O ATOM 3396 O5* T B 10 -6.105 17.128 7.032 1.00 0.00 O ATOM 3397 C5* T B 10 -7.485 16.789 7.200 1.00 0.00 C ATOM 3398 C4* T B 10 -8.313 17.442 6.117 1.00 0.00 C ATOM 3399 O4* T B 10 -9.393 18.189 6.728 1.00 0.00 O ATOM 3400 C3* T B 10 -7.539 18.441 5.266 1.00 0.00 C ATOM 3401 O3* T B 10 -7.128 17.841 4.033 1.00 0.00 O ATOM 3402 C2* T B 10 -8.538 19.549 5.008 1.00 0.00 C ATOM 3403 C1* T B 10 -9.397 19.525 6.252 1.00 0.00 C ATOM 3404 N1 T B 10 -8.910 20.388 7.326 1.00 0.00 N ATOM 3405 C2 T B 10 -9.788 20.808 8.299 1.00 0.00 C ATOM 3406 O2 T B 10 -10.968 20.497 8.311 1.00 0.00 O ATOM 3407 N3 T B 10 -9.232 21.612 9.259 1.00 0.00 N ATOM 3408 C4 T B 10 -7.917 22.021 9.340 1.00 0.00 C ATOM 3409 O4 T B 10 -7.557 22.745 10.264 1.00 0.00 O ATOM 3410 C5 T B 10 -7.056 21.537 8.286 1.00 0.00 C ATOM 3411 C5M T B 10 -5.604 21.880 8.329 1.00 0.00 C ATOM 3412 C6 T B 10 -7.590 20.757 7.335 1.00 0.00 C ATOM 3413 1H5* T B 10 -7.832 17.136 8.173 1.00 0.00 H ATOM 3414 2H5* T B 10 -7.605 15.709 7.141 1.00 0.00 H ATOM 3415 H4* T B 10 -8.654 16.661 5.444 1.00 0.00 H ATOM 3416 H3* T B 10 -6.667 18.798 5.795 1.00 0.00 H ATOM 3417 1H2* T B 10 -8.037 20.504 4.873 1.00 0.00 H ATOM 3418 2H2* T B 10 -9.117 19.357 4.110 1.00 0.00 H ATOM 3419 H1* T B 10 -10.416 19.803 6.024 1.00 0.00 H ATOM 3420 H3 T B 10 -9.852 21.945 9.984 1.00 0.00 H ATOM 3421 1H5M T B 10 -5.481 22.961 8.283 1.00 0.00 H ATOM 3422 2H5M T B 10 -5.169 21.501 9.254 1.00 0.00 H ATOM 3423 3H5M T B 10 -5.102 21.419 7.479 1.00 0.00 H ATOM 3424 H6 T B 10 -6.951 20.399 6.521 1.00 0.00 H ATOM 3425 P G B 11 -6.994 18.749 2.714 1.00 0.00 P ATOM 3426 O1P G B 11 -6.641 17.867 1.573 1.00 0.00 O ATOM 3427 O2P G B 11 -6.117 19.898 3.052 1.00 0.00 O ATOM 3428 O5* G B 11 -8.466 19.309 2.477 1.00 0.00 O ATOM 3429 C5* G B 11 -9.265 18.837 1.393 1.00 0.00 C ATOM 3430 C4* G B 11 -10.167 17.719 1.859 1.00 0.00 C ATOM 3431 O4* G B 11 -10.756 18.071 3.123 1.00 0.00 O ATOM 3432 C3* G B 11 -11.355 17.415 0.954 1.00 0.00 C ATOM 3433 O3* G B 11 -11.004 16.437 -0.028 1.00 0.00 O ATOM 3434 C2* G B 11 -12.400 16.875 1.913 1.00 0.00 C ATOM 3435 C1* G B 11 -11.900 17.259 3.304 1.00 0.00 C ATOM 3436 N9 G B 11 -12.870 18.015 4.087 1.00 0.00 N ATOM 3437 C8 G B 11 -14.025 18.583 3.620 1.00 0.00 C ATOM 3438 N7 G B 11 -14.706 19.204 4.544 1.00 0.00 N ATOM 3439 C5 G B 11 -13.950 19.033 5.696 1.00 0.00 C ATOM 3440 C6 G B 11 -14.179 19.483 7.022 1.00 0.00 C ATOM 3441 O6 G B 11 -15.128 20.146 7.458 1.00 0.00 O ATOM 3442 N1 G B 11 -13.160 19.084 7.881 1.00 0.00 N ATOM 3443 C2 G B 11 -12.060 18.348 7.513 1.00 0.00 C ATOM 3444 N2 G B 11 -11.185 18.063 8.490 1.00 0.00 N ATOM 3445 N3 G B 11 -11.833 17.924 6.281 1.00 0.00 N ATOM 3446 C4 G B 11 -12.813 18.299 5.431 1.00 0.00 C ATOM 3447 1H5* G B 11 -8.620 18.467 0.596 1.00 0.00 H ATOM 3448 2H5* G B 11 -9.876 19.652 1.005 1.00 0.00 H ATOM 3449 H4* G B 11 -9.571 16.809 1.904 1.00 0.00 H ATOM 3450 H3* G B 11 -11.709 18.312 0.456 1.00 0.00 H ATOM 3451 H1* G B 11 -11.604 16.378 3.869 1.00 0.00 H ATOM 3452 H8 G B 11 -14.338 18.519 2.589 1.00 0.00 H ATOM 3453 H1 G B 11 -13.232 19.356 8.851 1.00 0.00 H ATOM 3454 1H2 G B 11 -10.356 17.524 8.283 1.00 0.00 H ATOM 3455 2H2 G B 11 -11.356 18.383 9.432 1.00 0.00 H ATOM 3456 H3T G B 11 -11.612 16.536 -0.764 1.00 0.00 H ATOM 3457 1H2* G B 11 -13.379 17.297 1.697 1.00 0.00 H ATOM 3458 2H2* G B 11 -12.490 15.794 1.835 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 6 ATOM 1 N LYS A 5 12.238 -15.271 -10.430 1.00 0.00 N ATOM 2 CA LYS A 5 13.043 -16.112 -9.496 1.00 0.00 C ATOM 3 C LYS A 5 13.130 -15.444 -8.122 1.00 0.00 C ATOM 4 O LYS A 5 14.062 -14.721 -7.831 1.00 0.00 O ATOM 5 CB LYS A 5 14.426 -16.199 -10.136 1.00 0.00 C ATOM 6 CG LYS A 5 14.884 -14.795 -10.513 1.00 0.00 C ATOM 7 CD LYS A 5 15.026 -14.695 -12.032 1.00 0.00 C ATOM 8 CE LYS A 5 15.223 -13.232 -12.430 1.00 0.00 C ATOM 9 NZ LYS A 5 16.473 -13.221 -13.240 1.00 0.00 N ATOM 10 H LYS A 5 11.966 -15.629 -11.300 1.00 0.00 H ATOM 11 HA LYS A 5 12.616 -17.094 -9.413 1.00 0.00 H ATOM 12 1HB LYS A 5 15.123 -16.631 -9.433 1.00 0.00 H ATOM 13 2HB LYS A 5 14.377 -16.811 -11.024 1.00 0.00 H ATOM 14 1HG LYS A 5 14.150 -14.080 -10.171 1.00 0.00 H ATOM 15 2HG LYS A 5 15.835 -14.588 -10.048 1.00 0.00 H ATOM 16 1HD LYS A 5 15.878 -15.277 -12.353 1.00 0.00 H ATOM 17 2HD LYS A 5 14.131 -15.076 -12.502 1.00 0.00 H ATOM 18 1HE LYS A 5 14.385 -12.888 -13.021 1.00 0.00 H ATOM 19 2HE LYS A 5 15.346 -12.616 -11.552 1.00 0.00 H ATOM 20 1HZ LYS A 5 17.252 -13.622 -12.681 1.00 0.00 H ATOM 21 2HZ LYS A 5 16.703 -12.241 -13.506 1.00 0.00 H ATOM 22 3HZ LYS A 5 16.337 -13.791 -14.097 1.00 0.00 H ATOM 23 N MET A 6 12.166 -15.679 -7.274 1.00 0.00 N ATOM 24 CA MET A 6 12.198 -15.057 -5.919 1.00 0.00 C ATOM 25 C MET A 6 12.517 -16.117 -4.860 1.00 0.00 C ATOM 26 O MET A 6 12.038 -17.232 -4.924 1.00 0.00 O ATOM 27 CB MET A 6 10.791 -14.497 -5.705 1.00 0.00 C ATOM 28 CG MET A 6 10.403 -13.608 -6.888 1.00 0.00 C ATOM 29 SD MET A 6 9.106 -12.455 -6.372 1.00 0.00 S ATOM 30 CE MET A 6 9.742 -10.997 -7.235 1.00 0.00 C ATOM 31 H MET A 6 11.424 -16.266 -7.526 1.00 0.00 H ATOM 32 HA MET A 6 12.923 -14.259 -5.885 1.00 0.00 H ATOM 33 1HB MET A 6 10.090 -15.315 -5.622 1.00 0.00 H ATOM 34 2HB MET A 6 10.772 -13.913 -4.797 1.00 0.00 H ATOM 35 1HG MET A 6 11.268 -13.053 -7.222 1.00 0.00 H ATOM 36 2HG MET A 6 10.037 -14.224 -7.696 1.00 0.00 H ATOM 37 1HE MET A 6 9.542 -11.092 -8.293 1.00 0.00 H ATOM 38 2HE MET A 6 10.805 -10.921 -7.077 1.00 0.00 H ATOM 39 3HE MET A 6 9.257 -10.112 -6.849 1.00 0.00 H ATOM 40 N ALA A 7 13.322 -15.781 -3.888 1.00 0.00 N ATOM 41 CA ALA A 7 13.666 -16.775 -2.831 1.00 0.00 C ATOM 42 C ALA A 7 14.378 -16.094 -1.660 1.00 0.00 C ATOM 43 O ALA A 7 15.031 -15.080 -1.820 1.00 0.00 O ATOM 44 CB ALA A 7 14.602 -17.771 -3.516 1.00 0.00 C ATOM 45 H ALA A 7 13.699 -14.877 -3.853 1.00 0.00 H ATOM 46 HA ALA A 7 12.778 -17.284 -2.489 1.00 0.00 H ATOM 47 1HB ALA A 7 15.535 -17.817 -2.972 1.00 0.00 H ATOM 48 2HB ALA A 7 14.792 -17.447 -4.528 1.00 0.00 H ATOM 49 3HB ALA A 7 14.143 -18.748 -3.528 1.00 0.00 H ATOM 50 N ARG A 8 14.262 -16.651 -0.486 1.00 0.00 N ATOM 51 CA ARG A 8 14.934 -16.053 0.705 1.00 0.00 C ATOM 52 C ARG A 8 14.546 -14.579 0.869 1.00 0.00 C ATOM 53 O ARG A 8 13.839 -14.015 0.056 1.00 0.00 O ATOM 54 CB ARG A 8 16.431 -16.188 0.421 1.00 0.00 C ATOM 55 CG ARG A 8 16.910 -17.574 0.863 1.00 0.00 C ATOM 56 CD ARG A 8 17.825 -17.436 2.084 1.00 0.00 C ATOM 57 NE ARG A 8 18.872 -18.482 1.897 1.00 0.00 N ATOM 58 CZ ARG A 8 19.972 -18.439 2.599 1.00 0.00 C ATOM 59 NH1 ARG A 8 19.947 -18.717 3.874 1.00 0.00 N ATOM 60 NH2 ARG A 8 21.099 -18.120 2.023 1.00 0.00 N ATOM 61 H ARG A 8 13.734 -17.471 -0.387 1.00 0.00 H ATOM 62 HA ARG A 8 14.680 -16.607 1.593 1.00 0.00 H ATOM 63 1HB ARG A 8 16.608 -16.065 -0.638 1.00 0.00 H ATOM 64 2HB ARG A 8 16.971 -15.430 0.967 1.00 0.00 H ATOM 65 1HG ARG A 8 16.056 -18.184 1.120 1.00 0.00 H ATOM 66 2HG ARG A 8 17.456 -18.040 0.058 1.00 0.00 H ATOM 67 1HD ARG A 8 18.273 -16.451 2.107 1.00 0.00 H ATOM 68 2HD ARG A 8 17.273 -17.622 2.992 1.00 0.00 H ATOM 69 HE ARG A 8 18.735 -19.201 1.246 1.00 0.00 H ATOM 70 1HH1 ARG A 8 19.085 -18.963 4.316 1.00 0.00 H ATOM 71 2HH1 ARG A 8 20.791 -18.686 4.410 1.00 0.00 H ATOM 72 1HH2 ARG A 8 21.119 -17.910 1.046 1.00 0.00 H ATOM 73 2HH2 ARG A 8 21.943 -18.089 2.559 1.00 0.00 H ATOM 74 N LYS A 9 15.008 -13.956 1.920 1.00 0.00 N ATOM 75 CA LYS A 9 14.679 -12.520 2.160 1.00 0.00 C ATOM 76 C LYS A 9 13.210 -12.239 1.831 1.00 0.00 C ATOM 77 O LYS A 9 12.369 -13.113 1.904 1.00 0.00 O ATOM 78 CB LYS A 9 15.598 -11.734 1.223 1.00 0.00 C ATOM 79 CG LYS A 9 16.123 -10.496 1.952 1.00 0.00 C ATOM 80 CD LYS A 9 17.633 -10.377 1.738 1.00 0.00 C ATOM 81 CE LYS A 9 18.367 -10.958 2.949 1.00 0.00 C ATOM 82 NZ LYS A 9 19.786 -11.092 2.512 1.00 0.00 N ATOM 83 H LYS A 9 15.575 -14.437 2.559 1.00 0.00 H ATOM 84 HA LYS A 9 14.890 -12.255 3.183 1.00 0.00 H ATOM 85 1HB LYS A 9 16.428 -12.359 0.925 1.00 0.00 H ATOM 86 2HB LYS A 9 15.045 -11.427 0.347 1.00 0.00 H ATOM 87 1HG LYS A 9 15.633 -9.614 1.566 1.00 0.00 H ATOM 88 2HG LYS A 9 15.918 -10.588 3.008 1.00 0.00 H ATOM 89 1HD LYS A 9 17.915 -10.922 0.848 1.00 0.00 H ATOM 90 2HD LYS A 9 17.900 -9.337 1.624 1.00 0.00 H ATOM 91 1HE LYS A 9 18.292 -10.284 3.791 1.00 0.00 H ATOM 92 2HE LYS A 9 17.966 -11.927 3.203 1.00 0.00 H ATOM 93 1HZ LYS A 9 20.135 -10.170 2.181 1.00 0.00 H ATOM 94 2HZ LYS A 9 19.844 -11.786 1.738 1.00 0.00 H ATOM 95 3HZ LYS A 9 20.366 -11.413 3.312 1.00 0.00 H ATOM 96 N ASP A 10 12.896 -11.021 1.478 1.00 0.00 N ATOM 97 CA ASP A 10 11.482 -10.678 1.152 1.00 0.00 C ATOM 98 C ASP A 10 10.569 -11.053 2.322 1.00 0.00 C ATOM 99 O ASP A 10 9.567 -11.716 2.143 1.00 0.00 O ATOM 100 CB ASP A 10 11.148 -11.512 -0.085 1.00 0.00 C ATOM 101 CG ASP A 10 12.018 -11.054 -1.257 1.00 0.00 C ATOM 102 OD1 ASP A 10 12.464 -9.920 -1.230 1.00 0.00 O ATOM 103 OD2 ASP A 10 12.225 -11.847 -2.161 1.00 0.00 O ATOM 104 H ASP A 10 13.590 -10.331 1.430 1.00 0.00 H ATOM 105 HA ASP A 10 11.392 -9.628 0.924 1.00 0.00 H ATOM 106 1HB ASP A 10 11.339 -12.555 0.121 1.00 0.00 H ATOM 107 2HB ASP A 10 10.107 -11.379 -0.339 1.00 0.00 H ATOM 108 N PRO A 11 10.954 -10.611 3.491 1.00 0.00 N ATOM 109 CA PRO A 11 10.171 -10.898 4.717 1.00 0.00 C ATOM 110 C PRO A 11 8.888 -10.062 4.740 1.00 0.00 C ATOM 111 O PRO A 11 8.548 -9.399 3.780 1.00 0.00 O ATOM 112 CB PRO A 11 11.107 -10.477 5.846 1.00 0.00 C ATOM 113 CG PRO A 11 12.019 -9.462 5.236 1.00 0.00 C ATOM 114 CD PRO A 11 12.149 -9.807 3.774 1.00 0.00 C ATOM 115 HA PRO A 11 9.946 -11.949 4.793 1.00 0.00 H ATOM 116 1HB PRO A 11 10.541 -10.039 6.658 1.00 0.00 H ATOM 117 2HB PRO A 11 11.677 -11.322 6.198 1.00 0.00 H ATOM 118 1HG PRO A 11 11.596 -8.473 5.348 1.00 0.00 H ATOM 119 2HG PRO A 11 12.989 -9.505 5.706 1.00 0.00 H ATOM 120 1HD PRO A 11 12.154 -8.907 3.173 1.00 0.00 H ATOM 121 2HD PRO A 11 13.039 -10.389 3.599 1.00 0.00 H ATOM 122 N THR A 12 8.179 -10.086 5.834 1.00 0.00 N ATOM 123 CA THR A 12 6.923 -9.290 5.925 1.00 0.00 C ATOM 124 C THR A 12 6.765 -8.722 7.335 1.00 0.00 C ATOM 125 O THR A 12 7.226 -9.295 8.302 1.00 0.00 O ATOM 126 CB THR A 12 5.797 -10.276 5.627 1.00 0.00 C ATOM 127 OG1 THR A 12 6.044 -10.919 4.385 1.00 0.00 O ATOM 128 CG2 THR A 12 4.467 -9.524 5.562 1.00 0.00 C ATOM 129 H THR A 12 8.474 -10.623 6.597 1.00 0.00 H ATOM 130 HA THR A 12 6.922 -8.496 5.195 1.00 0.00 H ATOM 131 HB THR A 12 5.747 -11.011 6.413 1.00 0.00 H ATOM 132 HG1 THR A 12 5.200 -11.059 3.951 1.00 0.00 H ATOM 133 1HG2 THR A 12 4.656 -8.461 5.539 1.00 0.00 H ATOM 134 2HG2 THR A 12 3.875 -9.766 6.432 1.00 0.00 H ATOM 135 3HG2 THR A 12 3.932 -9.815 4.670 1.00 0.00 H ATOM 136 N ILE A 13 6.112 -7.603 7.461 1.00 0.00 N ATOM 137 CA ILE A 13 5.918 -6.999 8.805 1.00 0.00 C ATOM 138 C ILE A 13 4.646 -6.156 8.806 1.00 0.00 C ATOM 139 O ILE A 13 3.749 -6.378 8.017 1.00 0.00 O ATOM 140 CB ILE A 13 7.145 -6.121 9.024 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.281 -5.140 7.859 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.392 -7.002 9.099 1.00 0.00 C ATOM 143 CD1 ILE A 13 8.640 -4.442 7.937 1.00 0.00 C ATOM 144 H ILE A 13 5.745 -7.159 6.669 1.00 0.00 H ATOM 145 HA ILE A 13 5.868 -7.765 9.563 1.00 0.00 H ATOM 146 HB ILE A 13 7.031 -5.574 9.946 1.00 0.00 H ATOM 147 1HG1 ILE A 13 7.205 -5.679 6.925 1.00 0.00 H ATOM 148 2HG1 ILE A 13 6.495 -4.401 7.914 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.728 -7.236 8.099 1.00 0.00 H ATOM 150 2HG2 ILE A 13 8.155 -7.916 9.622 1.00 0.00 H ATOM 151 3HG2 ILE A 13 9.174 -6.477 9.627 1.00 0.00 H ATOM 152 1HD1 ILE A 13 8.514 -3.384 7.765 1.00 0.00 H ATOM 153 2HD1 ILE A 13 9.298 -4.853 7.186 1.00 0.00 H ATOM 154 3HD1 ILE A 13 9.069 -4.599 8.917 1.00 0.00 H ATOM 155 N GLU A 14 4.551 -5.188 9.674 1.00 0.00 N ATOM 156 CA GLU A 14 3.319 -4.348 9.686 1.00 0.00 C ATOM 157 C GLU A 14 3.475 -3.170 10.644 1.00 0.00 C ATOM 158 O GLU A 14 3.048 -3.223 11.778 1.00 0.00 O ATOM 159 CB GLU A 14 2.206 -5.281 10.163 1.00 0.00 C ATOM 160 CG GLU A 14 0.979 -5.110 9.262 1.00 0.00 C ATOM 161 CD GLU A 14 0.418 -6.485 8.893 1.00 0.00 C ATOM 162 OE1 GLU A 14 1.121 -7.462 9.088 1.00 0.00 O ATOM 163 OE2 GLU A 14 -0.705 -6.536 8.420 1.00 0.00 O ATOM 164 H GLU A 14 5.285 -5.010 10.309 1.00 0.00 H ATOM 165 HA GLU A 14 3.097 -3.995 8.692 1.00 0.00 H ATOM 166 1HB GLU A 14 2.549 -6.304 10.117 1.00 0.00 H ATOM 167 2HB GLU A 14 1.941 -5.034 11.180 1.00 0.00 H ATOM 168 1HG GLU A 14 0.224 -4.541 9.786 1.00 0.00 H ATOM 169 2HG GLU A 14 1.264 -4.586 8.362 1.00 0.00 H ATOM 170 N PHE A 15 4.074 -2.102 10.188 1.00 0.00 N ATOM 171 CA PHE A 15 4.252 -0.910 11.064 1.00 0.00 C ATOM 172 C PHE A 15 4.971 -1.306 12.358 1.00 0.00 C ATOM 173 O PHE A 15 6.167 -1.137 12.486 1.00 0.00 O ATOM 174 CB PHE A 15 2.829 -0.423 11.343 1.00 0.00 C ATOM 175 CG PHE A 15 2.110 -0.210 10.033 1.00 0.00 C ATOM 176 CD1 PHE A 15 2.260 0.996 9.339 1.00 0.00 C ATOM 177 CD2 PHE A 15 1.291 -1.220 9.511 1.00 0.00 C ATOM 178 CE1 PHE A 15 1.592 1.193 8.123 1.00 0.00 C ATOM 179 CE2 PHE A 15 0.624 -1.023 8.296 1.00 0.00 C ATOM 180 CZ PHE A 15 0.774 0.184 7.602 1.00 0.00 C ATOM 181 H PHE A 15 4.401 -2.083 9.265 1.00 0.00 H ATOM 182 HA PHE A 15 4.807 -0.145 10.547 1.00 0.00 H ATOM 183 1HB PHE A 15 2.300 -1.161 11.925 1.00 0.00 H ATOM 184 2HB PHE A 15 2.866 0.507 11.888 1.00 0.00 H ATOM 185 HD1 PHE A 15 2.891 1.775 9.740 1.00 0.00 H ATOM 186 HD2 PHE A 15 1.176 -2.151 10.046 1.00 0.00 H ATOM 187 HE1 PHE A 15 1.708 2.124 7.588 1.00 0.00 H ATOM 188 HE2 PHE A 15 -0.007 -1.802 7.894 1.00 0.00 H ATOM 189 HZ PHE A 15 0.260 0.336 6.665 1.00 0.00 H ATOM 190 N CYS A 16 4.265 -1.843 13.311 1.00 0.00 N ATOM 191 CA CYS A 16 4.927 -2.253 14.579 1.00 0.00 C ATOM 192 C CYS A 16 5.975 -3.332 14.287 1.00 0.00 C ATOM 193 O CYS A 16 6.931 -3.497 15.019 1.00 0.00 O ATOM 194 CB CYS A 16 3.803 -2.814 15.449 1.00 0.00 C ATOM 195 SG CYS A 16 3.186 -4.349 14.715 1.00 0.00 S ATOM 196 H CYS A 16 3.303 -1.985 13.192 1.00 0.00 H ATOM 197 HA CYS A 16 5.381 -1.403 15.061 1.00 0.00 H ATOM 198 1HB CYS A 16 4.179 -3.014 16.441 1.00 0.00 H ATOM 199 2HB CYS A 16 2.999 -2.094 15.505 1.00 0.00 H ATOM 200 HG CYS A 16 3.817 -4.634 14.049 1.00 0.00 H ATOM 201 N GLN A 17 5.800 -4.068 13.220 1.00 0.00 N ATOM 202 CA GLN A 17 6.780 -5.135 12.877 1.00 0.00 C ATOM 203 C GLN A 17 7.827 -4.604 11.896 1.00 0.00 C ATOM 204 O GLN A 17 8.570 -5.358 11.302 1.00 0.00 O ATOM 205 CB GLN A 17 5.949 -6.253 12.250 1.00 0.00 C ATOM 206 CG GLN A 17 5.681 -7.327 13.304 1.00 0.00 C ATOM 207 CD GLN A 17 6.332 -8.642 12.876 1.00 0.00 C ATOM 208 OE1 GLN A 17 6.379 -8.957 11.705 1.00 0.00 O ATOM 209 NE2 GLN A 17 6.840 -9.429 13.785 1.00 0.00 N ATOM 210 H GLN A 17 5.021 -3.918 12.645 1.00 0.00 H ATOM 211 HA GLN A 17 7.257 -5.496 13.762 1.00 0.00 H ATOM 212 1HB GLN A 17 5.008 -5.853 11.903 1.00 0.00 H ATOM 213 2HB GLN A 17 6.488 -6.689 11.422 1.00 0.00 H ATOM 214 1HG GLN A 17 6.095 -7.009 14.250 1.00 0.00 H ATOM 215 2HG GLN A 17 4.615 -7.470 13.407 1.00 0.00 H ATOM 216 1HE2 GLN A 17 6.802 -9.174 14.730 1.00 0.00 H ATOM 217 2HE2 GLN A 17 7.258 -10.275 13.523 1.00 0.00 H ATOM 218 N LEU A 18 7.887 -3.310 11.729 1.00 0.00 N ATOM 219 CA LEU A 18 8.869 -2.703 10.801 1.00 0.00 C ATOM 220 C LEU A 18 10.299 -3.164 11.090 1.00 0.00 C ATOM 221 O LEU A 18 10.535 -4.223 11.636 1.00 0.00 O ATOM 222 CB LEU A 18 8.726 -1.223 11.108 1.00 0.00 C ATOM 223 CG LEU A 18 7.910 -0.522 10.030 1.00 0.00 C ATOM 224 CD1 LEU A 18 8.837 -0.037 8.916 1.00 0.00 C ATOM 225 CD2 LEU A 18 6.842 -1.455 9.439 1.00 0.00 C ATOM 226 H LEU A 18 7.277 -2.717 12.217 1.00 0.00 H ATOM 227 HA LEU A 18 8.604 -2.895 9.777 1.00 0.00 H ATOM 228 1HB LEU A 18 8.225 -1.109 12.059 1.00 0.00 H ATOM 229 2HB LEU A 18 9.698 -0.772 11.172 1.00 0.00 H ATOM 230 HG LEU A 18 7.433 0.316 10.485 1.00 0.00 H ATOM 231 1HD1 LEU A 18 8.755 -0.696 8.066 1.00 0.00 H ATOM 232 2HD1 LEU A 18 9.857 -0.034 9.272 1.00 0.00 H ATOM 233 3HD1 LEU A 18 8.556 0.964 8.625 1.00 0.00 H ATOM 234 1HD2 LEU A 18 6.455 -2.099 10.214 1.00 0.00 H ATOM 235 2HD2 LEU A 18 7.279 -2.058 8.656 1.00 0.00 H ATOM 236 3HD2 LEU A 18 6.038 -0.863 9.029 1.00 0.00 H ATOM 237 N GLY A 19 11.252 -2.355 10.725 1.00 0.00 N ATOM 238 CA GLY A 19 12.680 -2.725 10.972 1.00 0.00 C ATOM 239 C GLY A 19 13.635 -1.769 10.250 1.00 0.00 C ATOM 240 O GLY A 19 14.819 -1.746 10.522 1.00 0.00 O ATOM 241 H GLY A 19 11.022 -1.504 10.298 1.00 0.00 H ATOM 242 1HA GLY A 19 12.871 -2.672 12.026 1.00 0.00 H ATOM 243 2HA GLY A 19 12.855 -3.732 10.626 1.00 0.00 H ATOM 244 N LEU A 20 13.139 -0.987 9.335 1.00 0.00 N ATOM 245 CA LEU A 20 14.009 -0.035 8.598 1.00 0.00 C ATOM 246 C LEU A 20 14.923 0.722 9.558 1.00 0.00 C ATOM 247 O LEU A 20 14.877 0.558 10.761 1.00 0.00 O ATOM 248 CB LEU A 20 13.016 0.943 7.970 1.00 0.00 C ATOM 249 CG LEU A 20 13.367 1.323 6.525 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.198 2.606 6.519 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.145 0.217 5.808 1.00 0.00 C ATOM 252 H LEU A 20 12.192 -1.021 9.124 1.00 0.00 H ATOM 253 HA LEU A 20 14.578 -0.544 7.848 1.00 0.00 H ATOM 254 1HB LEU A 20 12.038 0.500 7.982 1.00 0.00 H ATOM 255 2HB LEU A 20 12.997 1.842 8.567 1.00 0.00 H ATOM 256 HG LEU A 20 12.445 1.498 6.001 1.00 0.00 H ATOM 257 1HD1 LEU A 20 13.797 3.290 5.786 1.00 0.00 H ATOM 258 2HD1 LEU A 20 15.221 2.371 6.266 1.00 0.00 H ATOM 259 3HD1 LEU A 20 14.164 3.064 7.496 1.00 0.00 H ATOM 260 1HD2 LEU A 20 13.663 -0.731 5.978 1.00 0.00 H ATOM 261 2HD2 LEU A 20 15.157 0.186 6.182 1.00 0.00 H ATOM 262 3HD2 LEU A 20 14.163 0.427 4.748 1.00 0.00 H ATOM 263 N ASP A 21 15.735 1.572 9.012 1.00 0.00 N ATOM 264 CA ASP A 21 16.660 2.391 9.845 1.00 0.00 C ATOM 265 C ASP A 21 17.374 3.402 8.948 1.00 0.00 C ATOM 266 O ASP A 21 17.446 3.232 7.747 1.00 0.00 O ATOM 267 CB ASP A 21 17.654 1.401 10.455 1.00 0.00 C ATOM 268 CG ASP A 21 17.655 1.550 11.977 1.00 0.00 C ATOM 269 OD1 ASP A 21 17.131 0.669 12.639 1.00 0.00 O ATOM 270 OD2 ASP A 21 18.181 2.541 12.455 1.00 0.00 O ATOM 271 H ASP A 21 15.723 1.686 8.038 1.00 0.00 H ATOM 272 HA ASP A 21 16.114 2.898 10.625 1.00 0.00 H ATOM 273 1HB ASP A 21 17.368 0.394 10.189 1.00 0.00 H ATOM 274 2HB ASP A 21 18.646 1.606 10.075 1.00 0.00 H ATOM 275 N THR A 22 17.887 4.457 9.511 1.00 0.00 N ATOM 276 CA THR A 22 18.581 5.480 8.678 1.00 0.00 C ATOM 277 C THR A 22 19.442 4.819 7.610 1.00 0.00 C ATOM 278 O THR A 22 19.124 4.821 6.437 1.00 0.00 O ATOM 279 CB THR A 22 19.452 6.267 9.659 1.00 0.00 C ATOM 280 OG1 THR A 22 18.618 6.991 10.555 1.00 0.00 O ATOM 281 CG2 THR A 22 20.341 7.242 8.885 1.00 0.00 C ATOM 282 H THR A 22 17.808 4.584 10.480 1.00 0.00 H ATOM 283 HA THR A 22 17.876 6.126 8.222 1.00 0.00 H ATOM 284 HB THR A 22 20.075 5.585 10.217 1.00 0.00 H ATOM 285 HG1 THR A 22 17.996 7.502 10.034 1.00 0.00 H ATOM 286 1HG2 THR A 22 21.129 6.694 8.390 1.00 0.00 H ATOM 287 2HG2 THR A 22 20.775 7.956 9.569 1.00 0.00 H ATOM 288 3HG2 THR A 22 19.747 7.763 8.149 1.00 0.00 H ATOM 289 N PHE A 23 20.530 4.267 8.020 1.00 0.00 N ATOM 290 CA PHE A 23 21.458 3.599 7.062 1.00 0.00 C ATOM 291 C PHE A 23 20.815 2.361 6.443 1.00 0.00 C ATOM 292 O PHE A 23 21.371 1.730 5.566 1.00 0.00 O ATOM 293 CB PHE A 23 22.641 3.184 7.925 1.00 0.00 C ATOM 294 CG PHE A 23 23.933 3.427 7.182 1.00 0.00 C ATOM 295 CD1 PHE A 23 24.700 2.345 6.734 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.367 4.737 6.947 1.00 0.00 C ATOM 297 CE1 PHE A 23 25.901 2.574 6.050 1.00 0.00 C ATOM 298 CE2 PHE A 23 25.566 4.966 6.263 1.00 0.00 C ATOM 299 CZ PHE A 23 26.333 3.885 5.814 1.00 0.00 C ATOM 300 H PHE A 23 20.743 4.300 8.970 1.00 0.00 H ATOM 301 HA PHE A 23 21.773 4.282 6.301 1.00 0.00 H ATOM 302 1HB PHE A 23 22.638 3.760 8.839 1.00 0.00 H ATOM 303 2HB PHE A 23 22.547 2.135 8.160 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.367 1.335 6.917 1.00 0.00 H ATOM 305 HD2 PHE A 23 23.775 5.570 7.292 1.00 0.00 H ATOM 306 HE1 PHE A 23 26.493 1.740 5.705 1.00 0.00 H ATOM 307 HE2 PHE A 23 25.899 5.977 6.081 1.00 0.00 H ATOM 308 HZ PHE A 23 27.259 4.062 5.287 1.00 0.00 H ATOM 309 N GLU A 24 19.666 1.994 6.913 1.00 0.00 N ATOM 310 CA GLU A 24 18.994 0.790 6.392 1.00 0.00 C ATOM 311 C GLU A 24 18.395 1.021 5.020 1.00 0.00 C ATOM 312 O GLU A 24 18.795 1.890 4.273 1.00 0.00 O ATOM 313 CB GLU A 24 17.873 0.515 7.387 1.00 0.00 C ATOM 314 CG GLU A 24 18.055 -0.877 7.970 1.00 0.00 C ATOM 315 CD GLU A 24 17.853 -1.952 6.901 1.00 0.00 C ATOM 316 OE1 GLU A 24 18.505 -1.869 5.873 1.00 0.00 O ATOM 317 OE2 GLU A 24 17.050 -2.841 7.127 1.00 0.00 O ATOM 318 H GLU A 24 19.251 2.497 7.626 1.00 0.00 H ATOM 319 HA GLU A 24 19.674 -0.044 6.374 1.00 0.00 H ATOM 320 1HB GLU A 24 17.914 1.245 8.179 1.00 0.00 H ATOM 321 2HB GLU A 24 16.914 0.578 6.892 1.00 0.00 H ATOM 322 1HG GLU A 24 19.047 -0.954 8.357 1.00 0.00 H ATOM 323 2HG GLU A 24 17.342 -1.022 8.757 1.00 0.00 H ATOM 324 N THR A 25 17.426 0.202 4.741 1.00 0.00 N ATOM 325 CA THR A 25 16.655 0.205 3.444 1.00 0.00 C ATOM 326 C THR A 25 16.409 -1.246 3.005 1.00 0.00 C ATOM 327 O THR A 25 17.314 -2.056 2.997 1.00 0.00 O ATOM 328 CB THR A 25 17.523 0.925 2.406 1.00 0.00 C ATOM 329 OG1 THR A 25 17.344 2.329 2.535 1.00 0.00 O ATOM 330 CG2 THR A 25 17.127 0.494 0.988 1.00 0.00 C ATOM 331 H THR A 25 17.196 -0.447 5.429 1.00 0.00 H ATOM 332 HA THR A 25 15.717 0.724 3.568 1.00 0.00 H ATOM 333 HB THR A 25 18.556 0.674 2.583 1.00 0.00 H ATOM 334 HG1 THR A 25 17.720 2.749 1.757 1.00 0.00 H ATOM 335 1HG2 THR A 25 17.689 -0.387 0.711 1.00 0.00 H ATOM 336 2HG2 THR A 25 17.344 1.293 0.295 1.00 0.00 H ATOM 337 3HG2 THR A 25 16.070 0.269 0.961 1.00 0.00 H ATOM 338 N LYS A 26 15.203 -1.581 2.630 1.00 0.00 N ATOM 339 CA LYS A 26 14.936 -2.981 2.186 1.00 0.00 C ATOM 340 C LYS A 26 13.552 -3.109 1.562 1.00 0.00 C ATOM 341 O LYS A 26 12.946 -2.147 1.131 1.00 0.00 O ATOM 342 CB LYS A 26 15.023 -3.843 3.444 1.00 0.00 C ATOM 343 CG LYS A 26 14.010 -3.355 4.479 1.00 0.00 C ATOM 344 CD LYS A 26 14.346 -3.965 5.843 1.00 0.00 C ATOM 345 CE LYS A 26 14.431 -2.862 6.904 1.00 0.00 C ATOM 346 NZ LYS A 26 14.953 -3.540 8.124 1.00 0.00 N ATOM 347 H LYS A 26 14.482 -0.918 2.631 1.00 0.00 H ATOM 348 HA LYS A 26 15.686 -3.296 1.482 1.00 0.00 H ATOM 349 1HB LYS A 26 14.809 -4.871 3.191 1.00 0.00 H ATOM 350 2HB LYS A 26 16.010 -3.779 3.852 1.00 0.00 H ATOM 351 1HG LYS A 26 14.051 -2.280 4.538 1.00 0.00 H ATOM 352 2HG LYS A 26 13.018 -3.662 4.184 1.00 0.00 H ATOM 353 1HD LYS A 26 13.577 -4.671 6.118 1.00 0.00 H ATOM 354 2HD LYS A 26 15.296 -4.475 5.783 1.00 0.00 H ATOM 355 1HE LYS A 26 15.110 -2.083 6.585 1.00 0.00 H ATOM 356 2HE LYS A 26 13.451 -2.453 7.101 1.00 0.00 H ATOM 357 1HZ LYS A 26 15.510 -2.863 8.685 1.00 0.00 H ATOM 358 2HZ LYS A 26 15.556 -4.340 7.845 1.00 0.00 H ATOM 359 3HZ LYS A 26 14.158 -3.887 8.697 1.00 0.00 H ATOM 360 N TYR A 27 13.062 -4.311 1.514 1.00 0.00 N ATOM 361 CA TYR A 27 11.717 -4.568 0.920 1.00 0.00 C ATOM 362 C TYR A 27 10.826 -5.283 1.935 1.00 0.00 C ATOM 363 O TYR A 27 11.248 -6.209 2.599 1.00 0.00 O ATOM 364 CB TYR A 27 11.977 -5.479 -0.286 1.00 0.00 C ATOM 365 CG TYR A 27 13.213 -5.018 -1.021 1.00 0.00 C ATOM 366 CD1 TYR A 27 13.455 -3.652 -1.191 1.00 0.00 C ATOM 367 CD2 TYR A 27 14.117 -5.958 -1.528 1.00 0.00 C ATOM 368 CE1 TYR A 27 14.602 -3.223 -1.869 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.264 -5.530 -2.206 1.00 0.00 C ATOM 370 CZ TYR A 27 15.507 -4.162 -2.377 1.00 0.00 C ATOM 371 OH TYR A 27 16.639 -3.740 -3.045 1.00 0.00 O ATOM 372 H TYR A 27 13.588 -5.055 1.873 1.00 0.00 H ATOM 373 HA TYR A 27 11.262 -3.646 0.596 1.00 0.00 H ATOM 374 1HB TYR A 27 12.121 -6.493 0.055 1.00 0.00 H ATOM 375 2HB TYR A 27 11.128 -5.442 -0.954 1.00 0.00 H ATOM 376 HD1 TYR A 27 12.756 -2.928 -0.799 1.00 0.00 H ATOM 377 HD2 TYR A 27 13.930 -7.012 -1.395 1.00 0.00 H ATOM 378 HE1 TYR A 27 14.789 -2.166 -1.999 1.00 0.00 H ATOM 379 HE2 TYR A 27 15.960 -6.255 -2.598 1.00 0.00 H ATOM 380 HH TYR A 27 17.029 -3.019 -2.544 1.00 0.00 H ATOM 381 N ILE A 28 9.600 -4.861 2.067 1.00 0.00 N ATOM 382 CA ILE A 28 8.695 -5.519 3.044 1.00 0.00 C ATOM 383 C ILE A 28 7.251 -5.476 2.529 1.00 0.00 C ATOM 384 O ILE A 28 6.863 -4.574 1.813 1.00 0.00 O ATOM 385 CB ILE A 28 8.854 -4.691 4.316 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.444 -3.244 4.032 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.321 -4.723 4.758 1.00 0.00 C ATOM 388 CD1 ILE A 28 7.546 -2.738 5.158 1.00 0.00 C ATOM 389 H ILE A 28 9.276 -4.109 1.529 1.00 0.00 H ATOM 390 HA ILE A 28 9.005 -6.535 3.221 1.00 0.00 H ATOM 391 HB ILE A 28 8.230 -5.101 5.098 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.327 -2.627 3.968 1.00 0.00 H ATOM 393 2HG1 ILE A 28 7.905 -3.201 3.097 1.00 0.00 H ATOM 394 1HG2 ILE A 28 10.674 -5.744 4.764 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.408 -4.306 5.749 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.918 -4.141 4.068 1.00 0.00 H ATOM 397 1HD1 ILE A 28 6.972 -1.895 4.806 1.00 0.00 H ATOM 398 2HD1 ILE A 28 8.157 -2.436 5.995 1.00 0.00 H ATOM 399 3HD1 ILE A 28 6.876 -3.527 5.465 1.00 0.00 H ATOM 400 N THR A 29 6.453 -6.447 2.885 1.00 0.00 N ATOM 401 CA THR A 29 5.036 -6.464 2.412 1.00 0.00 C ATOM 402 C THR A 29 4.133 -5.809 3.452 1.00 0.00 C ATOM 403 O THR A 29 3.942 -6.323 4.536 1.00 0.00 O ATOM 404 CB THR A 29 4.684 -7.944 2.263 1.00 0.00 C ATOM 405 OG1 THR A 29 5.619 -8.566 1.394 1.00 0.00 O ATOM 406 CG2 THR A 29 3.274 -8.076 1.684 1.00 0.00 C ATOM 407 H THR A 29 6.786 -7.166 3.461 1.00 0.00 H ATOM 408 HA THR A 29 4.941 -5.964 1.459 1.00 0.00 H ATOM 409 HB THR A 29 4.716 -8.421 3.230 1.00 0.00 H ATOM 410 HG1 THR A 29 6.167 -9.153 1.920 1.00 0.00 H ATOM 411 1HG2 THR A 29 2.548 -7.827 2.445 1.00 0.00 H ATOM 412 2HG2 THR A 29 3.115 -9.092 1.353 1.00 0.00 H ATOM 413 3HG2 THR A 29 3.162 -7.402 0.848 1.00 0.00 H ATOM 414 N MET A 30 3.575 -4.678 3.131 1.00 0.00 N ATOM 415 CA MET A 30 2.683 -3.995 4.104 1.00 0.00 C ATOM 416 C MET A 30 1.229 -4.126 3.658 1.00 0.00 C ATOM 417 O MET A 30 0.906 -3.959 2.499 1.00 0.00 O ATOM 418 CB MET A 30 3.127 -2.533 4.085 1.00 0.00 C ATOM 419 CG MET A 30 4.526 -2.419 4.689 1.00 0.00 C ATOM 420 SD MET A 30 4.432 -2.668 6.479 1.00 0.00 S ATOM 421 CE MET A 30 3.735 -1.051 6.893 1.00 0.00 C ATOM 422 H MET A 30 3.740 -4.280 2.251 1.00 0.00 H ATOM 423 HA MET A 30 2.814 -4.408 5.091 1.00 0.00 H ATOM 424 1HB MET A 30 3.142 -2.175 3.065 1.00 0.00 H ATOM 425 2HB MET A 30 2.435 -1.939 4.664 1.00 0.00 H ATOM 426 1HG MET A 30 5.169 -3.170 4.255 1.00 0.00 H ATOM 427 2HG MET A 30 4.928 -1.439 4.484 1.00 0.00 H ATOM 428 1HE MET A 30 4.435 -0.276 6.607 1.00 0.00 H ATOM 429 2HE MET A 30 3.554 -0.995 7.955 1.00 0.00 H ATOM 430 3HE MET A 30 2.803 -0.916 6.362 1.00 0.00 H ATOM 431 N PHE A 31 0.349 -4.424 4.569 1.00 0.00 N ATOM 432 CA PHE A 31 -1.084 -4.565 4.200 1.00 0.00 C ATOM 433 C PHE A 31 -1.858 -3.326 4.651 1.00 0.00 C ATOM 434 O PHE A 31 -1.401 -2.569 5.486 1.00 0.00 O ATOM 435 CB PHE A 31 -1.568 -5.807 4.950 1.00 0.00 C ATOM 436 CG PHE A 31 -0.686 -6.985 4.602 1.00 0.00 C ATOM 437 CD1 PHE A 31 -1.057 -7.861 3.572 1.00 0.00 C ATOM 438 CD2 PHE A 31 0.499 -7.208 5.315 1.00 0.00 C ATOM 439 CE1 PHE A 31 -0.244 -8.955 3.256 1.00 0.00 C ATOM 440 CE2 PHE A 31 1.312 -8.303 4.997 1.00 0.00 C ATOM 441 CZ PHE A 31 0.941 -9.176 3.968 1.00 0.00 C ATOM 442 H PHE A 31 0.632 -4.553 5.498 1.00 0.00 H ATOM 443 HA PHE A 31 -1.188 -4.712 3.136 1.00 0.00 H ATOM 444 1HB PHE A 31 -1.522 -5.624 6.015 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.586 -6.023 4.666 1.00 0.00 H ATOM 446 HD1 PHE A 31 -1.970 -7.691 3.020 1.00 0.00 H ATOM 447 HD2 PHE A 31 0.787 -6.534 6.108 1.00 0.00 H ATOM 448 HE1 PHE A 31 -0.532 -9.630 2.463 1.00 0.00 H ATOM 449 HE2 PHE A 31 2.228 -8.473 5.546 1.00 0.00 H ATOM 450 HZ PHE A 31 1.568 -10.021 3.724 1.00 0.00 H ATOM 451 N GLY A 32 -3.023 -3.107 4.108 1.00 0.00 N ATOM 452 CA GLY A 32 -3.809 -1.912 4.516 1.00 0.00 C ATOM 453 C GLY A 32 -5.069 -1.801 3.657 1.00 0.00 C ATOM 454 O GLY A 32 -5.312 -2.610 2.786 1.00 0.00 O ATOM 455 H GLY A 32 -3.377 -3.723 3.435 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.089 -2.004 5.556 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.210 -1.024 4.382 1.00 0.00 H ATOM 458 N MET A 33 -5.869 -0.800 3.900 1.00 0.00 N ATOM 459 CA MET A 33 -7.115 -0.629 3.101 1.00 0.00 C ATOM 460 C MET A 33 -7.062 0.684 2.319 1.00 0.00 C ATOM 461 O MET A 33 -6.934 1.754 2.883 1.00 0.00 O ATOM 462 CB MET A 33 -8.241 -0.598 4.135 1.00 0.00 C ATOM 463 CG MET A 33 -9.525 -0.071 3.491 1.00 0.00 C ATOM 464 SD MET A 33 -10.715 0.358 4.786 1.00 0.00 S ATOM 465 CE MET A 33 -10.968 2.083 4.298 1.00 0.00 C ATOM 466 H MET A 33 -5.651 -0.158 4.608 1.00 0.00 H ATOM 467 HA MET A 33 -7.251 -1.464 2.432 1.00 0.00 H ATOM 468 1HB MET A 33 -8.409 -1.597 4.506 1.00 0.00 H ATOM 469 2HB MET A 33 -7.959 0.048 4.951 1.00 0.00 H ATOM 470 1HG MET A 33 -9.303 0.808 2.904 1.00 0.00 H ATOM 471 2HG MET A 33 -9.947 -0.833 2.854 1.00 0.00 H ATOM 472 1HE MET A 33 -10.096 2.438 3.769 1.00 0.00 H ATOM 473 2HE MET A 33 -11.125 2.688 5.178 1.00 0.00 H ATOM 474 3HE MET A 33 -11.837 2.151 3.658 1.00 0.00 H ATOM 475 N LEU A 34 -7.157 0.606 1.025 1.00 0.00 N ATOM 476 CA LEU A 34 -7.113 1.834 0.189 1.00 0.00 C ATOM 477 C LEU A 34 -7.899 2.971 0.839 1.00 0.00 C ATOM 478 O LEU A 34 -8.985 2.783 1.348 1.00 0.00 O ATOM 479 CB LEU A 34 -7.765 1.426 -1.128 1.00 0.00 C ATOM 480 CG LEU A 34 -7.149 2.244 -2.253 1.00 0.00 C ATOM 481 CD1 LEU A 34 -7.315 1.502 -3.580 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.850 3.604 -2.329 1.00 0.00 C ATOM 483 H LEU A 34 -7.257 -0.267 0.597 1.00 0.00 H ATOM 484 HA LEU A 34 -6.092 2.138 0.013 1.00 0.00 H ATOM 485 1HB LEU A 34 -7.593 0.374 -1.305 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.826 1.618 -1.081 1.00 0.00 H ATOM 487 HG LEU A 34 -6.099 2.386 -2.048 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -7.422 0.444 -3.391 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -6.445 1.670 -4.198 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -8.194 1.868 -4.089 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -8.329 3.709 -3.292 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -7.123 4.390 -2.201 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -8.592 3.671 -1.548 1.00 0.00 H ATOM 494 N VAL A 35 -7.355 4.155 0.808 1.00 0.00 N ATOM 495 CA VAL A 35 -8.063 5.323 1.404 1.00 0.00 C ATOM 496 C VAL A 35 -8.140 6.440 0.364 1.00 0.00 C ATOM 497 O VAL A 35 -9.117 7.158 0.277 1.00 0.00 O ATOM 498 CB VAL A 35 -7.218 5.767 2.605 1.00 0.00 C ATOM 499 CG1 VAL A 35 -8.127 6.427 3.643 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.522 4.558 3.242 1.00 0.00 C ATOM 501 H VAL A 35 -6.482 4.280 0.381 1.00 0.00 H ATOM 502 HA VAL A 35 -9.051 5.041 1.727 1.00 0.00 H ATOM 503 HB VAL A 35 -6.475 6.481 2.276 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -7.658 6.382 4.615 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -9.073 5.906 3.676 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -8.294 7.459 3.371 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -6.010 4.869 4.140 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -5.806 4.147 2.544 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -7.258 3.807 3.486 1.00 0.00 H ATOM 510 N SER A 36 -7.114 6.585 -0.433 1.00 0.00 N ATOM 511 CA SER A 36 -7.125 7.651 -1.480 1.00 0.00 C ATOM 512 C SER A 36 -6.015 7.401 -2.503 1.00 0.00 C ATOM 513 O SER A 36 -4.919 7.004 -2.161 1.00 0.00 O ATOM 514 CB SER A 36 -6.872 8.963 -0.736 1.00 0.00 C ATOM 515 OG SER A 36 -7.344 8.852 0.600 1.00 0.00 O ATOM 516 H SER A 36 -6.336 5.987 -0.345 1.00 0.00 H ATOM 517 HA SER A 36 -8.085 7.687 -1.969 1.00 0.00 H ATOM 518 1HB SER A 36 -5.816 9.171 -0.724 1.00 0.00 H ATOM 519 2HB SER A 36 -7.387 9.767 -1.245 1.00 0.00 H ATOM 520 HG SER A 36 -7.801 9.666 0.821 1.00 0.00 H ATOM 521 N CYS A 37 -6.290 7.635 -3.758 1.00 0.00 N ATOM 522 CA CYS A 37 -5.249 7.416 -4.804 1.00 0.00 C ATOM 523 C CYS A 37 -5.150 8.641 -5.715 1.00 0.00 C ATOM 524 O CYS A 37 -6.083 8.984 -6.415 1.00 0.00 O ATOM 525 CB CYS A 37 -5.727 6.200 -5.597 1.00 0.00 C ATOM 526 SG CYS A 37 -6.149 4.858 -4.460 1.00 0.00 S ATOM 527 H CYS A 37 -7.179 7.958 -4.012 1.00 0.00 H ATOM 528 HA CYS A 37 -4.294 7.207 -4.349 1.00 0.00 H ATOM 529 1HB CYS A 37 -6.599 6.468 -6.176 1.00 0.00 H ATOM 530 2HB CYS A 37 -4.941 5.874 -6.263 1.00 0.00 H ATOM 531 HG CYS A 37 -5.453 4.797 -3.801 1.00 0.00 H ATOM 532 N SER A 38 -4.027 9.303 -5.715 1.00 0.00 N ATOM 533 CA SER A 38 -3.871 10.503 -6.584 1.00 0.00 C ATOM 534 C SER A 38 -3.034 10.155 -7.816 1.00 0.00 C ATOM 535 O SER A 38 -1.973 9.576 -7.714 1.00 0.00 O ATOM 536 CB SER A 38 -3.146 11.531 -5.716 1.00 0.00 C ATOM 537 OG SER A 38 -4.010 11.958 -4.672 1.00 0.00 O ATOM 538 H SER A 38 -3.285 9.010 -5.146 1.00 0.00 H ATOM 539 HA SER A 38 -4.834 10.885 -6.880 1.00 0.00 H ATOM 540 1HB SER A 38 -2.265 11.084 -5.286 1.00 0.00 H ATOM 541 2HB SER A 38 -2.855 12.375 -6.327 1.00 0.00 H ATOM 542 HG SER A 38 -3.477 12.395 -4.004 1.00 0.00 H ATOM 543 N PHE A 39 -3.502 10.513 -8.978 1.00 0.00 N ATOM 544 CA PHE A 39 -2.723 10.213 -10.221 1.00 0.00 C ATOM 545 C PHE A 39 -2.156 11.508 -10.797 1.00 0.00 C ATOM 546 O PHE A 39 -2.014 11.661 -11.993 1.00 0.00 O ATOM 547 CB PHE A 39 -3.693 9.555 -11.225 1.00 0.00 C ATOM 548 CG PHE A 39 -5.136 9.878 -10.900 1.00 0.00 C ATOM 549 CD1 PHE A 39 -6.020 8.848 -10.557 1.00 0.00 C ATOM 550 CD2 PHE A 39 -5.591 11.202 -10.946 1.00 0.00 C ATOM 551 CE1 PHE A 39 -7.356 9.140 -10.259 1.00 0.00 C ATOM 552 CE2 PHE A 39 -6.928 11.495 -10.647 1.00 0.00 C ATOM 553 CZ PHE A 39 -7.810 10.464 -10.304 1.00 0.00 C ATOM 554 H PHE A 39 -4.353 10.989 -9.031 1.00 0.00 H ATOM 555 HA PHE A 39 -1.920 9.531 -9.994 1.00 0.00 H ATOM 556 1HB PHE A 39 -3.467 9.912 -12.218 1.00 0.00 H ATOM 557 2HB PHE A 39 -3.555 8.484 -11.197 1.00 0.00 H ATOM 558 HD1 PHE A 39 -5.672 7.825 -10.522 1.00 0.00 H ATOM 559 HD2 PHE A 39 -4.910 11.999 -11.211 1.00 0.00 H ATOM 560 HE1 PHE A 39 -8.037 8.345 -9.994 1.00 0.00 H ATOM 561 HE2 PHE A 39 -7.278 12.516 -10.681 1.00 0.00 H ATOM 562 HZ PHE A 39 -8.840 10.688 -10.073 1.00 0.00 H ATOM 563 N ASP A 40 -1.824 12.439 -9.947 1.00 0.00 N ATOM 564 CA ASP A 40 -1.255 13.729 -10.431 1.00 0.00 C ATOM 565 C ASP A 40 0.270 13.625 -10.518 1.00 0.00 C ATOM 566 O ASP A 40 0.882 14.079 -11.465 1.00 0.00 O ATOM 567 CB ASP A 40 -1.664 14.759 -9.378 1.00 0.00 C ATOM 568 CG ASP A 40 -2.390 15.924 -10.055 1.00 0.00 C ATOM 569 OD1 ASP A 40 -3.213 16.542 -9.401 1.00 0.00 O ATOM 570 OD2 ASP A 40 -2.109 16.177 -11.216 1.00 0.00 O ATOM 571 H ASP A 40 -1.946 12.288 -8.985 1.00 0.00 H ATOM 572 HA ASP A 40 -1.674 13.991 -11.390 1.00 0.00 H ATOM 573 1HB ASP A 40 -2.323 14.294 -8.659 1.00 0.00 H ATOM 574 2HB ASP A 40 -0.784 15.129 -8.876 1.00 0.00 H ATOM 575 N LYS A 41 0.888 13.028 -9.532 1.00 0.00 N ATOM 576 CA LYS A 41 2.372 12.891 -9.552 1.00 0.00 C ATOM 577 C LYS A 41 2.838 12.384 -10.919 1.00 0.00 C ATOM 578 O LYS A 41 2.291 11.437 -11.449 1.00 0.00 O ATOM 579 CB LYS A 41 2.687 11.866 -8.464 1.00 0.00 C ATOM 580 CG LYS A 41 2.728 12.561 -7.101 1.00 0.00 C ATOM 581 CD LYS A 41 3.861 13.589 -7.086 1.00 0.00 C ATOM 582 CE LYS A 41 3.361 14.899 -6.473 1.00 0.00 C ATOM 583 NZ LYS A 41 2.442 15.482 -7.491 1.00 0.00 N ATOM 584 H LYS A 41 0.377 12.670 -8.779 1.00 0.00 H ATOM 585 HA LYS A 41 2.837 13.834 -9.320 1.00 0.00 H ATOM 586 1HB LYS A 41 1.922 11.102 -8.456 1.00 0.00 H ATOM 587 2HB LYS A 41 3.647 11.412 -8.663 1.00 0.00 H ATOM 588 1HG LYS A 41 1.786 13.059 -6.922 1.00 0.00 H ATOM 589 2HG LYS A 41 2.901 11.828 -6.328 1.00 0.00 H ATOM 590 1HD LYS A 41 4.682 13.207 -6.497 1.00 0.00 H ATOM 591 2HD LYS A 41 4.197 13.770 -8.095 1.00 0.00 H ATOM 592 1HE LYS A 41 2.830 14.703 -5.552 1.00 0.00 H ATOM 593 2HE LYS A 41 4.188 15.570 -6.296 1.00 0.00 H ATOM 594 1HZ LYS A 41 2.995 15.996 -8.206 1.00 0.00 H ATOM 595 2HZ LYS A 41 1.781 16.137 -7.025 1.00 0.00 H ATOM 596 3HZ LYS A 41 1.907 14.721 -7.954 1.00 0.00 H ATOM 597 N PRO A 42 3.831 13.044 -11.448 1.00 0.00 N ATOM 598 CA PRO A 42 4.378 12.671 -12.775 1.00 0.00 C ATOM 599 C PRO A 42 5.178 11.364 -12.714 1.00 0.00 C ATOM 600 O PRO A 42 5.635 10.866 -13.725 1.00 0.00 O ATOM 601 CB PRO A 42 5.287 13.836 -13.130 1.00 0.00 C ATOM 602 CG PRO A 42 5.672 14.430 -11.821 1.00 0.00 C ATOM 603 CD PRO A 42 4.533 14.189 -10.868 1.00 0.00 C ATOM 604 HA PRO A 42 3.593 12.602 -13.495 1.00 0.00 H ATOM 605 1HB PRO A 42 6.162 13.483 -13.659 1.00 0.00 H ATOM 606 2HB PRO A 42 4.756 14.564 -13.723 1.00 0.00 H ATOM 607 1HG PRO A 42 6.565 13.950 -11.456 1.00 0.00 H ATOM 608 2HG PRO A 42 5.834 15.487 -11.933 1.00 0.00 H ATOM 609 1HD PRO A 42 4.910 13.951 -9.882 1.00 0.00 H ATOM 610 2HD PRO A 42 3.880 15.047 -10.831 1.00 0.00 H ATOM 611 N ALA A 43 5.363 10.800 -11.550 1.00 0.00 N ATOM 612 CA ALA A 43 6.145 9.530 -11.470 1.00 0.00 C ATOM 613 C ALA A 43 5.229 8.348 -11.186 1.00 0.00 C ATOM 614 O ALA A 43 5.612 7.206 -11.343 1.00 0.00 O ATOM 615 CB ALA A 43 7.132 9.721 -10.314 1.00 0.00 C ATOM 616 H ALA A 43 4.995 11.209 -10.737 1.00 0.00 H ATOM 617 HA ALA A 43 6.677 9.371 -12.384 1.00 0.00 H ATOM 618 1HB ALA A 43 6.649 10.261 -9.514 1.00 0.00 H ATOM 619 2HB ALA A 43 7.991 10.277 -10.659 1.00 0.00 H ATOM 620 3HB ALA A 43 7.452 8.752 -9.952 1.00 0.00 H ATOM 621 N PHE A 44 4.030 8.613 -10.766 1.00 0.00 N ATOM 622 CA PHE A 44 3.081 7.503 -10.452 1.00 0.00 C ATOM 623 C PHE A 44 1.793 8.057 -9.834 1.00 0.00 C ATOM 624 O PHE A 44 1.511 9.236 -9.907 1.00 0.00 O ATOM 625 CB PHE A 44 3.815 6.657 -9.415 1.00 0.00 C ATOM 626 CG PHE A 44 4.250 7.562 -8.284 1.00 0.00 C ATOM 627 CD1 PHE A 44 5.582 7.998 -8.190 1.00 0.00 C ATOM 628 CD2 PHE A 44 3.314 7.974 -7.328 1.00 0.00 C ATOM 629 CE1 PHE A 44 5.969 8.837 -7.145 1.00 0.00 C ATOM 630 CE2 PHE A 44 3.705 8.816 -6.282 1.00 0.00 C ATOM 631 CZ PHE A 44 5.033 9.247 -6.189 1.00 0.00 C ATOM 632 H PHE A 44 3.758 9.546 -10.650 1.00 0.00 H ATOM 633 HA PHE A 44 2.869 6.915 -11.331 1.00 0.00 H ATOM 634 1HB PHE A 44 3.148 5.897 -9.034 1.00 0.00 H ATOM 635 2HB PHE A 44 4.677 6.188 -9.861 1.00 0.00 H ATOM 636 HD1 PHE A 44 6.312 7.685 -8.917 1.00 0.00 H ATOM 637 HD2 PHE A 44 2.290 7.641 -7.398 1.00 0.00 H ATOM 638 HE1 PHE A 44 6.994 9.165 -7.075 1.00 0.00 H ATOM 639 HE2 PHE A 44 2.982 9.131 -5.544 1.00 0.00 H ATOM 640 HZ PHE A 44 5.336 9.898 -5.382 1.00 0.00 H ATOM 641 N ILE A 45 1.023 7.209 -9.201 1.00 0.00 N ATOM 642 CA ILE A 45 -0.234 7.680 -8.552 1.00 0.00 C ATOM 643 C ILE A 45 -0.127 7.503 -7.035 1.00 0.00 C ATOM 644 O ILE A 45 -0.251 6.410 -6.518 1.00 0.00 O ATOM 645 CB ILE A 45 -1.346 6.796 -9.113 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.387 6.937 -10.635 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.690 7.231 -8.526 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.618 5.777 -11.266 1.00 0.00 C ATOM 649 H ILE A 45 1.280 6.266 -9.141 1.00 0.00 H ATOM 650 HA ILE A 45 -0.421 8.712 -8.799 1.00 0.00 H ATOM 651 HB ILE A 45 -1.155 5.765 -8.850 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.414 6.917 -10.973 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -0.928 7.869 -10.923 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -3.398 6.418 -8.605 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -3.062 8.087 -9.070 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -2.559 7.493 -7.486 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -0.717 5.821 -12.340 1.00 0.00 H ATOM 658 2HD1 ILE A 45 -1.019 4.841 -10.905 1.00 0.00 H ATOM 659 3HD1 ILE A 45 0.425 5.849 -10.997 1.00 0.00 H ATOM 660 N SER A 46 0.109 8.569 -6.322 1.00 0.00 N ATOM 661 CA SER A 46 0.230 8.468 -4.838 1.00 0.00 C ATOM 662 C SER A 46 -0.833 7.517 -4.281 1.00 0.00 C ATOM 663 O SER A 46 -2.015 7.789 -4.341 1.00 0.00 O ATOM 664 CB SER A 46 -0.003 9.888 -4.325 1.00 0.00 C ATOM 665 OG SER A 46 0.562 10.819 -5.238 1.00 0.00 O ATOM 666 H SER A 46 0.208 9.437 -6.764 1.00 0.00 H ATOM 667 HA SER A 46 1.218 8.134 -4.563 1.00 0.00 H ATOM 668 1HB SER A 46 -1.062 10.072 -4.241 1.00 0.00 H ATOM 669 2HB SER A 46 0.456 9.998 -3.352 1.00 0.00 H ATOM 670 HG SER A 46 -0.133 11.105 -5.836 1.00 0.00 H ATOM 671 N PHE A 47 -0.418 6.404 -3.738 1.00 0.00 N ATOM 672 CA PHE A 47 -1.402 5.434 -3.174 1.00 0.00 C ATOM 673 C PHE A 47 -1.254 5.360 -1.651 1.00 0.00 C ATOM 674 O PHE A 47 -0.344 4.740 -1.138 1.00 0.00 O ATOM 675 CB PHE A 47 -1.043 4.087 -3.803 1.00 0.00 C ATOM 676 CG PHE A 47 -1.755 3.933 -5.125 1.00 0.00 C ATOM 677 CD1 PHE A 47 -3.154 3.976 -5.178 1.00 0.00 C ATOM 678 CD2 PHE A 47 -1.016 3.740 -6.298 1.00 0.00 C ATOM 679 CE1 PHE A 47 -3.812 3.827 -6.405 1.00 0.00 C ATOM 680 CE2 PHE A 47 -1.674 3.592 -7.525 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.072 3.636 -7.578 1.00 0.00 C ATOM 682 H PHE A 47 0.540 6.207 -3.700 1.00 0.00 H ATOM 683 HA PHE A 47 -2.409 5.714 -3.445 1.00 0.00 H ATOM 684 1HB PHE A 47 0.024 4.036 -3.960 1.00 0.00 H ATOM 685 2HB PHE A 47 -1.346 3.290 -3.139 1.00 0.00 H ATOM 686 HD1 PHE A 47 -3.724 4.124 -4.273 1.00 0.00 H ATOM 687 HD2 PHE A 47 0.063 3.706 -6.257 1.00 0.00 H ATOM 688 HE1 PHE A 47 -4.891 3.862 -6.445 1.00 0.00 H ATOM 689 HE2 PHE A 47 -1.103 3.443 -8.429 1.00 0.00 H ATOM 690 HZ PHE A 47 -3.580 3.521 -8.524 1.00 0.00 H ATOM 691 N VAL A 48 -2.143 5.980 -0.924 1.00 0.00 N ATOM 692 CA VAL A 48 -2.051 5.933 0.562 1.00 0.00 C ATOM 693 C VAL A 48 -3.094 4.972 1.109 1.00 0.00 C ATOM 694 O VAL A 48 -4.289 5.177 0.991 1.00 0.00 O ATOM 695 CB VAL A 48 -2.300 7.366 1.016 1.00 0.00 C ATOM 696 CG1 VAL A 48 -2.272 7.439 2.546 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.186 8.235 0.447 1.00 0.00 C ATOM 698 H VAL A 48 -2.875 6.469 -1.354 1.00 0.00 H ATOM 699 HA VAL A 48 -1.065 5.618 0.872 1.00 0.00 H ATOM 700 HB VAL A 48 -3.256 7.706 0.649 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -3.006 8.155 2.885 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -1.288 7.748 2.874 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -2.499 6.466 2.957 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -0.391 7.597 0.094 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -0.809 8.891 1.219 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -1.567 8.822 -0.374 1.00 0.00 H ATOM 707 N PHE A 49 -2.629 3.907 1.684 1.00 0.00 N ATOM 708 CA PHE A 49 -3.547 2.874 2.238 1.00 0.00 C ATOM 709 C PHE A 49 -3.799 3.111 3.725 1.00 0.00 C ATOM 710 O PHE A 49 -3.299 4.051 4.309 1.00 0.00 O ATOM 711 CB PHE A 49 -2.819 1.550 2.022 1.00 0.00 C ATOM 712 CG PHE A 49 -3.226 0.978 0.691 1.00 0.00 C ATOM 713 CD1 PHE A 49 -2.445 1.224 -0.442 1.00 0.00 C ATOM 714 CD2 PHE A 49 -4.387 0.210 0.591 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.827 0.698 -1.680 1.00 0.00 C ATOM 716 CE2 PHE A 49 -4.771 -0.319 -0.645 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.991 -0.075 -1.783 1.00 0.00 C ATOM 718 H PHE A 49 -1.658 3.780 1.736 1.00 0.00 H ATOM 719 HA PHE A 49 -4.479 2.870 1.695 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.752 1.720 2.031 1.00 0.00 H ATOM 721 2HB PHE A 49 -3.083 0.858 2.808 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.548 1.819 -0.362 1.00 0.00 H ATOM 723 HD2 PHE A 49 -4.988 0.020 1.468 1.00 0.00 H ATOM 724 HE1 PHE A 49 -2.225 0.887 -2.555 1.00 0.00 H ATOM 725 HE2 PHE A 49 -5.669 -0.912 -0.720 1.00 0.00 H ATOM 726 HZ PHE A 49 -4.287 -0.482 -2.739 1.00 0.00 H ATOM 727 N SER A 50 -4.577 2.265 4.337 1.00 0.00 N ATOM 728 CA SER A 50 -4.867 2.444 5.790 1.00 0.00 C ATOM 729 C SER A 50 -4.602 1.139 6.547 1.00 0.00 C ATOM 730 O SER A 50 -4.425 0.097 5.955 1.00 0.00 O ATOM 731 CB SER A 50 -6.350 2.809 5.854 1.00 0.00 C ATOM 732 OG SER A 50 -6.484 4.207 6.076 1.00 0.00 O ATOM 733 H SER A 50 -4.970 1.512 3.840 1.00 0.00 H ATOM 734 HA SER A 50 -4.270 3.246 6.196 1.00 0.00 H ATOM 735 1HB SER A 50 -6.827 2.550 4.924 1.00 0.00 H ATOM 736 2HB SER A 50 -6.819 2.259 6.661 1.00 0.00 H ATOM 737 HG SER A 50 -5.697 4.512 6.533 1.00 0.00 H ATOM 738 N ASP A 51 -4.573 1.185 7.853 1.00 0.00 N ATOM 739 CA ASP A 51 -4.316 -0.063 8.628 1.00 0.00 C ATOM 740 C ASP A 51 -4.354 0.219 10.132 1.00 0.00 C ATOM 741 O ASP A 51 -4.923 1.195 10.579 1.00 0.00 O ATOM 742 CB ASP A 51 -2.913 -0.498 8.209 1.00 0.00 C ATOM 743 CG ASP A 51 -1.931 0.643 8.477 1.00 0.00 C ATOM 744 OD1 ASP A 51 -1.999 1.631 7.765 1.00 0.00 O ATOM 745 OD2 ASP A 51 -1.134 0.512 9.391 1.00 0.00 O ATOM 746 H ASP A 51 -4.717 2.034 8.320 1.00 0.00 H ATOM 747 HA ASP A 51 -5.031 -0.826 8.367 1.00 0.00 H ATOM 748 1HB ASP A 51 -2.620 -1.369 8.776 1.00 0.00 H ATOM 749 2HB ASP A 51 -2.908 -0.733 7.156 1.00 0.00 H ATOM 750 N PHE A 52 -3.745 -0.633 10.912 1.00 0.00 N ATOM 751 CA PHE A 52 -3.733 -0.428 12.388 1.00 0.00 C ATOM 752 C PHE A 52 -2.286 -0.468 12.904 1.00 0.00 C ATOM 753 O PHE A 52 -1.472 0.359 12.540 1.00 0.00 O ATOM 754 CB PHE A 52 -4.560 -1.587 12.949 1.00 0.00 C ATOM 755 CG PHE A 52 -6.010 -1.395 12.576 1.00 0.00 C ATOM 756 CD1 PHE A 52 -6.689 -0.243 12.987 1.00 0.00 C ATOM 757 CD2 PHE A 52 -6.675 -2.369 11.823 1.00 0.00 C ATOM 758 CE1 PHE A 52 -8.033 -0.063 12.643 1.00 0.00 C ATOM 759 CE2 PHE A 52 -8.020 -2.190 11.478 1.00 0.00 C ATOM 760 CZ PHE A 52 -8.699 -1.037 11.889 1.00 0.00 C ATOM 761 H PHE A 52 -3.293 -1.410 10.524 1.00 0.00 H ATOM 762 HA PHE A 52 -4.195 0.514 12.640 1.00 0.00 H ATOM 763 1HB PHE A 52 -4.203 -2.519 12.537 1.00 0.00 H ATOM 764 2HB PHE A 52 -4.466 -1.610 14.025 1.00 0.00 H ATOM 765 HD1 PHE A 52 -6.176 0.508 13.569 1.00 0.00 H ATOM 766 HD2 PHE A 52 -6.150 -3.259 11.506 1.00 0.00 H ATOM 767 HE1 PHE A 52 -8.558 0.826 12.960 1.00 0.00 H ATOM 768 HE2 PHE A 52 -8.533 -2.941 10.896 1.00 0.00 H ATOM 769 HZ PHE A 52 -9.735 -0.899 11.623 1.00 0.00 H ATOM 770 N THR A 53 -1.953 -1.419 13.741 1.00 0.00 N ATOM 771 CA THR A 53 -0.557 -1.498 14.263 1.00 0.00 C ATOM 772 C THR A 53 -0.038 -0.100 14.611 1.00 0.00 C ATOM 773 O THR A 53 -0.801 0.817 14.836 1.00 0.00 O ATOM 774 CB THR A 53 0.258 -2.100 13.117 1.00 0.00 C ATOM 775 OG1 THR A 53 0.102 -1.296 11.957 1.00 0.00 O ATOM 776 CG2 THR A 53 -0.232 -3.518 12.827 1.00 0.00 C ATOM 777 H THR A 53 -2.614 -2.082 14.022 1.00 0.00 H ATOM 778 HA THR A 53 -0.514 -2.144 15.125 1.00 0.00 H ATOM 779 HB THR A 53 1.301 -2.133 13.394 1.00 0.00 H ATOM 780 HG1 THR A 53 0.268 -0.384 12.204 1.00 0.00 H ATOM 781 1HG2 THR A 53 -1.167 -3.688 13.340 1.00 0.00 H ATOM 782 2HG2 THR A 53 0.503 -4.230 13.170 1.00 0.00 H ATOM 783 3HG2 THR A 53 -0.378 -3.637 11.763 1.00 0.00 H ATOM 784 N LYS A 54 1.255 0.068 14.649 1.00 0.00 N ATOM 785 CA LYS A 54 1.823 1.408 14.977 1.00 0.00 C ATOM 786 C LYS A 54 3.167 1.597 14.267 1.00 0.00 C ATOM 787 O LYS A 54 4.194 1.136 14.726 1.00 0.00 O ATOM 788 CB LYS A 54 2.011 1.400 16.494 1.00 0.00 C ATOM 789 CG LYS A 54 0.783 2.022 17.163 1.00 0.00 C ATOM 790 CD LYS A 54 1.179 2.611 18.518 1.00 0.00 C ATOM 791 CE LYS A 54 -0.080 2.893 19.339 1.00 0.00 C ATOM 792 NZ LYS A 54 -0.339 1.631 20.085 1.00 0.00 N ATOM 793 H LYS A 54 1.854 -0.684 14.459 1.00 0.00 H ATOM 794 HA LYS A 54 1.135 2.189 14.694 1.00 0.00 H ATOM 795 1HB LYS A 54 2.130 0.383 16.835 1.00 0.00 H ATOM 796 2HB LYS A 54 2.888 1.974 16.751 1.00 0.00 H ATOM 797 1HG LYS A 54 0.387 2.805 16.530 1.00 0.00 H ATOM 798 2HG LYS A 54 0.030 1.264 17.309 1.00 0.00 H ATOM 799 1HD LYS A 54 1.806 1.908 19.048 1.00 0.00 H ATOM 800 2HD LYS A 54 1.722 3.533 18.368 1.00 0.00 H ATOM 801 1HE LYS A 54 0.094 3.711 20.024 1.00 0.00 H ATOM 802 2HE LYS A 54 -0.911 3.114 18.688 1.00 0.00 H ATOM 803 1HZ LYS A 54 0.139 1.669 21.007 1.00 0.00 H ATOM 804 2HZ LYS A 54 0.028 0.826 19.536 1.00 0.00 H ATOM 805 3HZ LYS A 54 -1.360 1.516 20.230 1.00 0.00 H ATOM 806 N ASN A 55 3.167 2.267 13.147 1.00 0.00 N ATOM 807 CA ASN A 55 4.443 2.481 12.403 1.00 0.00 C ATOM 808 C ASN A 55 5.511 3.059 13.331 1.00 0.00 C ATOM 809 O ASN A 55 5.213 3.720 14.306 1.00 0.00 O ATOM 810 CB ASN A 55 4.101 3.478 11.295 1.00 0.00 C ATOM 811 CG ASN A 55 5.033 3.252 10.103 1.00 0.00 C ATOM 812 OD1 ASN A 55 6.073 2.637 10.240 1.00 0.00 O ATOM 813 ND2 ASN A 55 4.703 3.722 8.932 1.00 0.00 N ATOM 814 H ASN A 55 2.328 2.628 12.793 1.00 0.00 H ATOM 815 HA ASN A 55 4.786 1.556 11.969 1.00 0.00 H ATOM 816 1HB ASN A 55 3.076 3.336 10.985 1.00 0.00 H ATOM 817 2HB ASN A 55 4.231 4.485 11.664 1.00 0.00 H ATOM 818 1HD2 ASN A 55 3.864 4.215 8.821 1.00 0.00 H ATOM 819 2HD2 ASN A 55 5.296 3.581 8.164 1.00 0.00 H ATOM 820 N ASP A 56 6.756 2.818 13.028 1.00 0.00 N ATOM 821 CA ASP A 56 7.849 3.353 13.883 1.00 0.00 C ATOM 822 C ASP A 56 8.644 4.401 13.102 1.00 0.00 C ATOM 823 O ASP A 56 9.445 5.130 13.655 1.00 0.00 O ATOM 824 CB ASP A 56 8.723 2.141 14.208 1.00 0.00 C ATOM 825 CG ASP A 56 9.609 2.461 15.413 1.00 0.00 C ATOM 826 OD1 ASP A 56 9.269 2.035 16.504 1.00 0.00 O ATOM 827 OD2 ASP A 56 10.613 3.128 15.224 1.00 0.00 O ATOM 828 H ASP A 56 6.972 2.285 12.233 1.00 0.00 H ATOM 829 HA ASP A 56 7.448 3.776 14.791 1.00 0.00 H ATOM 830 1HB ASP A 56 8.093 1.294 14.440 1.00 0.00 H ATOM 831 2HB ASP A 56 9.345 1.906 13.359 1.00 0.00 H ATOM 832 N ILE A 57 8.429 4.473 11.815 1.00 0.00 N ATOM 833 CA ILE A 57 9.158 5.450 10.977 1.00 0.00 C ATOM 834 C ILE A 57 8.451 6.792 10.976 1.00 0.00 C ATOM 835 O ILE A 57 7.323 6.934 11.408 1.00 0.00 O ATOM 836 CB ILE A 57 9.155 4.796 9.597 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.350 3.861 9.498 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.235 5.839 8.501 1.00 0.00 C ATOM 839 CD1 ILE A 57 10.439 3.279 8.085 1.00 0.00 C ATOM 840 H ILE A 57 7.787 3.873 11.390 1.00 0.00 H ATOM 841 HA ILE A 57 10.169 5.582 11.321 1.00 0.00 H ATOM 842 HB ILE A 57 8.249 4.242 9.471 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.246 4.419 9.721 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.237 3.058 10.211 1.00 0.00 H ATOM 845 1HG2 ILE A 57 8.299 6.369 8.460 1.00 0.00 H ATOM 846 2HG2 ILE A 57 9.418 5.351 7.556 1.00 0.00 H ATOM 847 3HG2 ILE A 57 10.035 6.527 8.714 1.00 0.00 H ATOM 848 1HD1 ILE A 57 10.776 4.044 7.401 1.00 0.00 H ATOM 849 2HD1 ILE A 57 9.465 2.927 7.779 1.00 0.00 H ATOM 850 3HD1 ILE A 57 11.139 2.457 8.076 1.00 0.00 H ATOM 851 N VAL A 58 9.139 7.776 10.506 1.00 0.00 N ATOM 852 CA VAL A 58 8.573 9.144 10.473 1.00 0.00 C ATOM 853 C VAL A 58 7.852 9.399 9.160 1.00 0.00 C ATOM 854 O VAL A 58 6.946 10.203 9.074 1.00 0.00 O ATOM 855 CB VAL A 58 9.792 10.046 10.606 1.00 0.00 C ATOM 856 CG1 VAL A 58 10.823 9.709 9.526 1.00 0.00 C ATOM 857 CG2 VAL A 58 9.356 11.488 10.449 1.00 0.00 C ATOM 858 H VAL A 58 10.051 7.611 10.184 1.00 0.00 H ATOM 859 HA VAL A 58 7.911 9.295 11.297 1.00 0.00 H ATOM 860 HB VAL A 58 10.232 9.903 11.574 1.00 0.00 H ATOM 861 1HG1 VAL A 58 11.320 10.615 9.212 1.00 0.00 H ATOM 862 2HG1 VAL A 58 10.327 9.259 8.681 1.00 0.00 H ATOM 863 3HG1 VAL A 58 11.552 9.020 9.927 1.00 0.00 H ATOM 864 1HG2 VAL A 58 9.216 11.702 9.402 1.00 0.00 H ATOM 865 2HG2 VAL A 58 10.115 12.135 10.856 1.00 0.00 H ATOM 866 3HG2 VAL A 58 8.429 11.635 10.978 1.00 0.00 H ATOM 867 N GLN A 59 8.258 8.698 8.154 1.00 0.00 N ATOM 868 CA GLN A 59 7.637 8.842 6.797 1.00 0.00 C ATOM 869 C GLN A 59 7.157 10.283 6.558 1.00 0.00 C ATOM 870 O GLN A 59 7.669 11.221 7.139 1.00 0.00 O ATOM 871 CB GLN A 59 6.464 7.847 6.774 1.00 0.00 C ATOM 872 CG GLN A 59 5.795 7.778 8.146 1.00 0.00 C ATOM 873 CD GLN A 59 4.694 6.717 8.120 1.00 0.00 C ATOM 874 OE1 GLN A 59 4.657 5.887 7.234 1.00 0.00 O ATOM 875 NE2 GLN A 59 3.790 6.707 9.062 1.00 0.00 N ATOM 876 H GLN A 59 8.982 8.059 8.300 1.00 0.00 H ATOM 877 HA GLN A 59 8.353 8.571 6.041 1.00 0.00 H ATOM 878 1HB GLN A 59 5.738 8.157 6.043 1.00 0.00 H ATOM 879 2HB GLN A 59 6.834 6.872 6.511 1.00 0.00 H ATOM 880 1HG GLN A 59 6.532 7.516 8.891 1.00 0.00 H ATOM 881 2HG GLN A 59 5.365 8.739 8.384 1.00 0.00 H ATOM 882 1HE2 GLN A 59 3.820 7.375 9.776 1.00 0.00 H ATOM 883 2HE2 GLN A 59 3.081 6.029 9.052 1.00 0.00 H ATOM 884 N ASN A 60 6.196 10.474 5.695 1.00 0.00 N ATOM 885 CA ASN A 60 5.705 11.856 5.415 1.00 0.00 C ATOM 886 C ASN A 60 4.300 12.062 5.994 1.00 0.00 C ATOM 887 O ASN A 60 3.962 11.533 7.035 1.00 0.00 O ATOM 888 CB ASN A 60 5.680 11.960 3.890 1.00 0.00 C ATOM 889 CG ASN A 60 7.055 11.589 3.336 1.00 0.00 C ATOM 890 OD1 ASN A 60 7.999 12.345 3.463 1.00 0.00 O ATOM 891 ND2 ASN A 60 7.213 10.447 2.724 1.00 0.00 N ATOM 892 H ASN A 60 5.805 9.712 5.222 1.00 0.00 H ATOM 893 HA ASN A 60 6.390 12.585 5.819 1.00 0.00 H ATOM 894 1HB ASN A 60 4.936 11.284 3.493 1.00 0.00 H ATOM 895 2HB ASN A 60 5.438 12.973 3.600 1.00 0.00 H ATOM 896 1HD2 ASN A 60 6.454 9.836 2.625 1.00 0.00 H ATOM 897 2HD2 ASN A 60 8.092 10.200 2.366 1.00 0.00 H ATOM 898 N TYR A 61 3.481 12.834 5.327 1.00 0.00 N ATOM 899 CA TYR A 61 2.100 13.086 5.836 1.00 0.00 C ATOM 900 C TYR A 61 1.157 11.938 5.480 1.00 0.00 C ATOM 901 O TYR A 61 0.014 11.919 5.893 1.00 0.00 O ATOM 902 CB TYR A 61 1.641 14.344 5.138 1.00 0.00 C ATOM 903 CG TYR A 61 0.514 14.950 5.939 1.00 0.00 C ATOM 904 CD1 TYR A 61 -0.739 15.127 5.348 1.00 0.00 C ATOM 905 CD2 TYR A 61 0.731 15.363 7.260 1.00 0.00 C ATOM 906 CE1 TYR A 61 -1.774 15.715 6.068 1.00 0.00 C ATOM 907 CE2 TYR A 61 -0.310 15.948 7.986 1.00 0.00 C ATOM 908 CZ TYR A 61 -1.565 16.126 7.390 1.00 0.00 C ATOM 909 OH TYR A 61 -2.592 16.708 8.103 1.00 0.00 O ATOM 910 H TYR A 61 3.777 13.254 4.493 1.00 0.00 H ATOM 911 HA TYR A 61 2.104 13.266 6.889 1.00 0.00 H ATOM 912 1HB TYR A 61 2.462 15.044 5.075 1.00 0.00 H ATOM 913 2HB TYR A 61 1.290 14.104 4.145 1.00 0.00 H ATOM 914 HD1 TYR A 61 -0.904 14.809 4.330 1.00 0.00 H ATOM 915 HD2 TYR A 61 1.699 15.225 7.717 1.00 0.00 H ATOM 916 HE1 TYR A 61 -2.730 15.860 5.600 1.00 0.00 H ATOM 917 HE2 TYR A 61 -0.146 16.269 9.002 1.00 0.00 H ATOM 918 HH TYR A 61 -2.286 16.850 9.002 1.00 0.00 H ATOM 919 N LEU A 62 1.603 10.998 4.692 1.00 0.00 N ATOM 920 CA LEU A 62 0.690 9.888 4.297 1.00 0.00 C ATOM 921 C LEU A 62 -0.614 10.502 3.803 1.00 0.00 C ATOM 922 O LEU A 62 -1.663 9.894 3.848 1.00 0.00 O ATOM 923 CB LEU A 62 0.439 9.073 5.563 1.00 0.00 C ATOM 924 CG LEU A 62 1.711 9.006 6.404 1.00 0.00 C ATOM 925 CD1 LEU A 62 1.379 8.374 7.749 1.00 0.00 C ATOM 926 CD2 LEU A 62 2.764 8.164 5.680 1.00 0.00 C ATOM 927 H LEU A 62 2.518 11.035 4.344 1.00 0.00 H ATOM 928 HA LEU A 62 1.141 9.273 3.534 1.00 0.00 H ATOM 929 1HB LEU A 62 -0.348 9.540 6.140 1.00 0.00 H ATOM 930 2HB LEU A 62 0.137 8.073 5.291 1.00 0.00 H ATOM 931 HG LEU A 62 2.088 10.003 6.561 1.00 0.00 H ATOM 932 1HD1 LEU A 62 1.829 8.956 8.538 1.00 0.00 H ATOM 933 2HD1 LEU A 62 1.762 7.365 7.777 1.00 0.00 H ATOM 934 3HD1 LEU A 62 0.307 8.358 7.878 1.00 0.00 H ATOM 935 1HD2 LEU A 62 2.887 7.221 6.192 1.00 0.00 H ATOM 936 2HD2 LEU A 62 3.705 8.694 5.672 1.00 0.00 H ATOM 937 3HD2 LEU A 62 2.444 7.984 4.664 1.00 0.00 H ATOM 938 N TYR A 63 -0.536 11.722 3.352 1.00 0.00 N ATOM 939 CA TYR A 63 -1.745 12.439 2.855 1.00 0.00 C ATOM 940 C TYR A 63 -2.574 11.535 1.942 1.00 0.00 C ATOM 941 O TYR A 63 -2.224 10.401 1.687 1.00 0.00 O ATOM 942 CB TYR A 63 -1.197 13.635 2.081 1.00 0.00 C ATOM 943 CG TYR A 63 -2.283 14.667 1.945 1.00 0.00 C ATOM 944 CD1 TYR A 63 -3.122 14.939 3.025 1.00 0.00 C ATOM 945 CD2 TYR A 63 -2.462 15.331 0.733 1.00 0.00 C ATOM 946 CE1 TYR A 63 -4.146 15.877 2.895 1.00 0.00 C ATOM 947 CE2 TYR A 63 -3.478 16.280 0.599 1.00 0.00 C ATOM 948 CZ TYR A 63 -4.326 16.554 1.681 1.00 0.00 C ATOM 949 OH TYR A 63 -5.333 17.489 1.547 1.00 0.00 O ATOM 950 H TYR A 63 0.330 12.175 3.352 1.00 0.00 H ATOM 951 HA TYR A 63 -2.347 12.787 3.682 1.00 0.00 H ATOM 952 1HB TYR A 63 -0.359 14.059 2.615 1.00 0.00 H ATOM 953 2HB TYR A 63 -0.876 13.317 1.100 1.00 0.00 H ATOM 954 HD1 TYR A 63 -2.972 14.434 3.967 1.00 0.00 H ATOM 955 HD2 TYR A 63 -1.818 15.114 -0.098 1.00 0.00 H ATOM 956 HE1 TYR A 63 -4.788 16.081 3.733 1.00 0.00 H ATOM 957 HE2 TYR A 63 -3.596 16.810 -0.335 1.00 0.00 H ATOM 958 HH TYR A 63 -4.994 18.214 1.016 1.00 0.00 H ATOM 959 N ASP A 64 -3.682 12.030 1.461 1.00 0.00 N ATOM 960 CA ASP A 64 -4.558 11.203 0.579 1.00 0.00 C ATOM 961 C ASP A 64 -5.260 10.142 1.428 1.00 0.00 C ATOM 962 O ASP A 64 -5.106 8.956 1.218 1.00 0.00 O ATOM 963 CB ASP A 64 -3.631 10.551 -0.452 1.00 0.00 C ATOM 964 CG ASP A 64 -2.560 11.553 -0.893 1.00 0.00 C ATOM 965 OD1 ASP A 64 -1.503 11.112 -1.314 1.00 0.00 O ATOM 966 OD2 ASP A 64 -2.817 12.742 -0.804 1.00 0.00 O ATOM 967 H ASP A 64 -3.948 12.945 1.692 1.00 0.00 H ATOM 968 HA ASP A 64 -5.285 11.827 0.082 1.00 0.00 H ATOM 969 1HB ASP A 64 -3.159 9.685 -0.015 1.00 0.00 H ATOM 970 2HB ASP A 64 -4.209 10.246 -1.311 1.00 0.00 H ATOM 971 N ARG A 65 -6.019 10.571 2.397 1.00 0.00 N ATOM 972 CA ARG A 65 -6.731 9.608 3.279 1.00 0.00 C ATOM 973 C ARG A 65 -7.515 10.373 4.346 1.00 0.00 C ATOM 974 O ARG A 65 -7.526 10.010 5.505 1.00 0.00 O ATOM 975 CB ARG A 65 -5.628 8.775 3.928 1.00 0.00 C ATOM 976 CG ARG A 65 -4.605 9.711 4.573 1.00 0.00 C ATOM 977 CD ARG A 65 -4.166 9.137 5.921 1.00 0.00 C ATOM 978 NE ARG A 65 -4.434 10.225 6.902 1.00 0.00 N ATOM 979 CZ ARG A 65 -3.443 10.915 7.400 1.00 0.00 C ATOM 980 NH1 ARG A 65 -2.712 11.667 6.621 1.00 0.00 N ATOM 981 NH2 ARG A 65 -3.180 10.851 8.676 1.00 0.00 N ATOM 982 H ARG A 65 -6.116 11.535 2.550 1.00 0.00 H ATOM 983 HA ARG A 65 -7.387 8.976 2.703 1.00 0.00 H ATOM 984 1HB ARG A 65 -6.058 8.133 4.684 1.00 0.00 H ATOM 985 2HB ARG A 65 -5.140 8.172 3.176 1.00 0.00 H ATOM 986 1HG ARG A 65 -3.748 9.808 3.924 1.00 0.00 H ATOM 987 2HG ARG A 65 -5.053 10.682 4.726 1.00 0.00 H ATOM 988 1HD ARG A 65 -4.747 8.257 6.162 1.00 0.00 H ATOM 989 2HD ARG A 65 -3.112 8.904 5.908 1.00 0.00 H ATOM 990 HE ARG A 65 -5.354 10.425 7.171 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -2.909 11.715 5.642 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -1.954 12.194 7.005 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -3.736 10.273 9.272 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -2.421 11.379 9.057 1.00 0.00 H ATOM 995 N TYR A 66 -8.173 11.433 3.962 1.00 0.00 N ATOM 996 CA TYR A 66 -8.957 12.221 4.958 1.00 0.00 C ATOM 997 C TYR A 66 -9.857 11.285 5.768 1.00 0.00 C ATOM 998 O TYR A 66 -10.297 11.613 6.852 1.00 0.00 O ATOM 999 CB TYR A 66 -9.803 13.200 4.135 1.00 0.00 C ATOM 1000 CG TYR A 66 -8.958 13.844 3.059 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -9.106 13.439 1.725 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -8.030 14.846 3.385 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -8.333 14.032 0.721 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -7.257 15.437 2.380 1.00 0.00 C ATOM 1005 CZ TYR A 66 -7.408 15.031 1.049 1.00 0.00 C ATOM 1006 OH TYR A 66 -6.647 15.618 0.059 1.00 0.00 O ATOM 1007 H TYR A 66 -8.151 11.706 3.023 1.00 0.00 H ATOM 1008 HA TYR A 66 -8.294 12.766 5.612 1.00 0.00 H ATOM 1009 1HB TYR A 66 -10.622 12.666 3.676 1.00 0.00 H ATOM 1010 2HB TYR A 66 -10.198 13.966 4.788 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -9.819 12.668 1.473 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -7.910 15.165 4.409 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -8.447 13.719 -0.307 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -6.546 16.206 2.633 1.00 0.00 H ATOM 1015 HH TYR A 66 -6.858 16.555 0.040 1.00 0.00 H ATOM 1016 N LEU A 67 -10.134 10.115 5.251 1.00 0.00 N ATOM 1017 CA LEU A 67 -11.002 9.152 5.988 1.00 0.00 C ATOM 1018 C LEU A 67 -12.439 9.675 6.049 1.00 0.00 C ATOM 1019 O LEU A 67 -12.673 10.830 6.344 1.00 0.00 O ATOM 1020 CB LEU A 67 -10.399 9.062 7.391 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.217 7.592 7.767 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -9.610 7.488 9.166 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -11.577 6.895 7.754 1.00 0.00 C ATOM 1024 H LEU A 67 -9.770 9.868 4.378 1.00 0.00 H ATOM 1025 HA LEU A 67 -10.975 8.183 5.515 1.00 0.00 H ATOM 1026 1HB LEU A 67 -9.439 9.560 7.403 1.00 0.00 H ATOM 1027 2HB LEU A 67 -11.060 9.534 8.100 1.00 0.00 H ATOM 1028 HG LEU A 67 -9.560 7.118 7.050 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -9.240 6.487 9.325 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -10.366 7.712 9.904 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -8.797 8.193 9.260 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -12.360 7.635 7.829 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -11.643 6.218 8.592 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -11.692 6.342 6.833 1.00 0.00 H ATOM 1035 N ILE A 68 -13.401 8.832 5.762 1.00 0.00 N ATOM 1036 CA ILE A 68 -14.830 9.282 5.796 1.00 0.00 C ATOM 1037 C ILE A 68 -15.057 10.243 6.968 1.00 0.00 C ATOM 1038 O ILE A 68 -15.179 11.438 6.782 1.00 0.00 O ATOM 1039 CB ILE A 68 -15.696 8.015 5.950 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -14.923 6.886 6.651 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -16.125 7.528 4.566 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -15.907 5.799 7.100 1.00 0.00 C ATOM 1043 H ILE A 68 -13.182 7.909 5.519 1.00 0.00 H ATOM 1044 HA ILE A 68 -15.079 9.774 4.869 1.00 0.00 H ATOM 1045 HB ILE A 68 -16.577 8.259 6.528 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -14.211 6.457 5.963 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -14.403 7.275 7.510 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -16.668 6.600 4.664 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -15.250 7.370 3.954 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -16.759 8.269 4.103 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -15.782 5.616 8.157 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -15.711 4.889 6.552 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.918 6.125 6.907 1.00 0.00 H ATOM 1054 N ASP A 69 -15.104 9.741 8.170 1.00 0.00 N ATOM 1055 CA ASP A 69 -15.310 10.639 9.341 1.00 0.00 C ATOM 1056 C ASP A 69 -14.255 11.749 9.343 1.00 0.00 C ATOM 1057 O ASP A 69 -13.082 11.504 9.546 1.00 0.00 O ATOM 1058 CB ASP A 69 -15.145 9.733 10.563 1.00 0.00 C ATOM 1059 CG ASP A 69 -16.124 8.561 10.463 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -15.702 7.441 10.697 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -17.278 8.805 10.151 1.00 0.00 O ATOM 1062 H ASP A 69 -14.999 8.780 8.306 1.00 0.00 H ATOM 1063 HA ASP A 69 -16.303 11.060 9.324 1.00 0.00 H ATOM 1064 1HB ASP A 69 -14.133 9.357 10.598 1.00 0.00 H ATOM 1065 2HB ASP A 69 -15.351 10.297 11.460 1.00 0.00 H ATOM 1066 N TYR A 70 -14.665 12.968 9.121 1.00 0.00 N ATOM 1067 CA TYR A 70 -13.690 14.101 9.110 1.00 0.00 C ATOM 1068 C TYR A 70 -13.523 14.655 10.519 1.00 0.00 C ATOM 1069 O TYR A 70 -13.428 15.848 10.729 1.00 0.00 O ATOM 1070 CB TYR A 70 -14.313 15.139 8.176 1.00 0.00 C ATOM 1071 CG TYR A 70 -13.909 14.825 6.754 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -13.308 13.594 6.455 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.119 15.765 5.738 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -12.918 13.309 5.147 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -13.734 15.477 4.431 1.00 0.00 C ATOM 1076 CZ TYR A 70 -13.129 14.250 4.130 1.00 0.00 C ATOM 1077 OH TYR A 70 -12.743 13.969 2.836 1.00 0.00 O ATOM 1078 H TYR A 70 -15.616 13.141 8.960 1.00 0.00 H ATOM 1079 HA TYR A 70 -12.738 13.777 8.714 1.00 0.00 H ATOM 1080 1HB TYR A 70 -15.390 15.104 8.263 1.00 0.00 H ATOM 1081 2HB TYR A 70 -13.959 16.122 8.442 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -13.149 12.863 7.240 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.594 16.711 5.953 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -12.454 12.365 4.924 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -13.900 16.211 3.656 1.00 0.00 H ATOM 1086 HH TYR A 70 -11.788 14.051 2.787 1.00 0.00 H ATOM 1087 N GLU A 71 -13.507 13.786 11.484 1.00 0.00 N ATOM 1088 CA GLU A 71 -13.369 14.223 12.890 1.00 0.00 C ATOM 1089 C GLU A 71 -12.113 13.606 13.530 1.00 0.00 C ATOM 1090 O GLU A 71 -11.246 14.304 14.016 1.00 0.00 O ATOM 1091 CB GLU A 71 -14.661 13.698 13.531 1.00 0.00 C ATOM 1092 CG GLU A 71 -14.377 13.012 14.868 1.00 0.00 C ATOM 1093 CD GLU A 71 -15.656 12.964 15.705 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -15.553 12.718 16.896 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -16.718 13.173 15.141 1.00 0.00 O ATOM 1096 H GLU A 71 -13.606 12.838 11.284 1.00 0.00 H ATOM 1097 HA GLU A 71 -13.338 15.299 12.952 1.00 0.00 H ATOM 1098 1HB GLU A 71 -15.333 14.517 13.682 1.00 0.00 H ATOM 1099 2HB GLU A 71 -15.120 12.986 12.860 1.00 0.00 H ATOM 1100 1HG GLU A 71 -14.027 12.007 14.680 1.00 0.00 H ATOM 1101 2HG GLU A 71 -13.618 13.564 15.400 1.00 0.00 H ATOM 1102 N ASN A 72 -12.029 12.303 13.553 1.00 0.00 N ATOM 1103 CA ASN A 72 -10.853 11.632 14.185 1.00 0.00 C ATOM 1104 C ASN A 72 -9.556 11.949 13.445 1.00 0.00 C ATOM 1105 O ASN A 72 -8.479 11.676 13.935 1.00 0.00 O ATOM 1106 CB ASN A 72 -11.161 10.138 14.107 1.00 0.00 C ATOM 1107 CG ASN A 72 -11.524 9.619 15.497 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -12.169 10.304 16.266 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -11.133 8.426 15.857 1.00 0.00 N ATOM 1110 H ASN A 72 -12.752 11.761 13.172 1.00 0.00 H ATOM 1111 HA ASN A 72 -10.769 11.932 15.209 1.00 0.00 H ATOM 1112 1HB ASN A 72 -11.990 9.976 13.432 1.00 0.00 H ATOM 1113 2HB ASN A 72 -10.292 9.610 13.743 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -10.613 7.875 15.237 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -11.361 8.083 16.744 1.00 0.00 H ATOM 1116 N LYS A 73 -9.654 12.523 12.283 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.424 12.861 11.502 1.00 0.00 C ATOM 1118 C LYS A 73 -7.356 11.775 11.692 1.00 0.00 C ATOM 1119 O LYS A 73 -6.518 11.861 12.568 1.00 0.00 O ATOM 1120 CB LYS A 73 -7.951 14.194 12.082 1.00 0.00 C ATOM 1121 CG LYS A 73 -8.835 15.323 11.548 1.00 0.00 C ATOM 1122 CD LYS A 73 -8.285 15.817 10.209 1.00 0.00 C ATOM 1123 CE LYS A 73 -8.973 17.130 9.826 1.00 0.00 C ATOM 1124 NZ LYS A 73 -10.430 16.818 9.845 1.00 0.00 N ATOM 1125 H LYS A 73 -10.537 12.735 11.926 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.661 12.979 10.457 1.00 0.00 H ATOM 1127 1HB LYS A 73 -8.018 14.161 13.160 1.00 0.00 H ATOM 1128 2HB LYS A 73 -6.926 14.372 11.791 1.00 0.00 H ATOM 1129 1HG LYS A 73 -9.841 14.954 11.411 1.00 0.00 H ATOM 1130 2HG LYS A 73 -8.844 16.138 12.254 1.00 0.00 H ATOM 1131 1HD LYS A 73 -7.220 15.979 10.295 1.00 0.00 H ATOM 1132 2HD LYS A 73 -8.477 15.076 9.447 1.00 0.00 H ATOM 1133 1HE LYS A 73 -8.740 17.900 10.548 1.00 0.00 H ATOM 1134 2HE LYS A 73 -8.674 17.437 8.836 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -10.929 17.446 9.182 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -10.802 16.961 10.806 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -10.577 15.829 9.560 1.00 0.00 H ATOM 1138 N LEU A 74 -7.392 10.747 10.886 1.00 0.00 N ATOM 1139 CA LEU A 74 -6.394 9.644 11.022 1.00 0.00 C ATOM 1140 C LEU A 74 -5.004 10.198 11.353 1.00 0.00 C ATOM 1141 O LEU A 74 -4.653 11.297 10.970 1.00 0.00 O ATOM 1142 CB LEU A 74 -6.382 8.957 9.658 1.00 0.00 C ATOM 1143 CG LEU A 74 -6.637 7.460 9.838 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -6.778 6.799 8.465 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -5.461 6.832 10.586 1.00 0.00 C ATOM 1146 H LEU A 74 -8.085 10.695 10.194 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.709 8.945 11.780 1.00 0.00 H ATOM 1148 1HB LEU A 74 -7.154 9.382 9.032 1.00 0.00 H ATOM 1149 2HB LEU A 74 -5.421 9.100 9.190 1.00 0.00 H ATOM 1150 HG LEU A 74 -7.546 7.316 10.404 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -7.643 6.151 8.464 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -5.894 6.218 8.253 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -6.899 7.561 7.710 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -4.542 7.308 10.279 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -5.412 5.777 10.360 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -5.597 6.965 11.649 1.00 0.00 H ATOM 1157 N GLU A 75 -4.211 9.438 12.059 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.840 9.906 12.416 1.00 0.00 C ATOM 1159 C GLU A 75 -1.832 9.444 11.374 1.00 0.00 C ATOM 1160 O GLU A 75 -2.132 8.643 10.511 1.00 0.00 O ATOM 1161 CB GLU A 75 -2.530 9.263 13.761 1.00 0.00 C ATOM 1162 CG GLU A 75 -2.394 7.758 13.579 1.00 0.00 C ATOM 1163 CD GLU A 75 -3.300 7.035 14.575 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -2.836 6.747 15.666 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -4.443 6.782 14.231 1.00 0.00 O ATOM 1166 H GLU A 75 -4.515 8.553 12.353 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.813 10.970 12.513 1.00 0.00 H ATOM 1168 1HB GLU A 75 -1.605 9.666 14.147 1.00 0.00 H ATOM 1169 2HB GLU A 75 -3.325 9.469 14.450 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.676 7.492 12.571 1.00 0.00 H ATOM 1171 2HG GLU A 75 -1.373 7.476 13.753 1.00 0.00 H ATOM 1172 N LEU A 76 -0.633 9.933 11.460 1.00 0.00 N ATOM 1173 CA LEU A 76 0.409 9.512 10.489 1.00 0.00 C ATOM 1174 C LEU A 76 1.078 8.235 10.995 1.00 0.00 C ATOM 1175 O LEU A 76 2.029 7.747 10.420 1.00 0.00 O ATOM 1176 CB LEU A 76 1.408 10.668 10.446 1.00 0.00 C ATOM 1177 CG LEU A 76 0.689 11.946 10.010 1.00 0.00 C ATOM 1178 CD1 LEU A 76 1.585 13.154 10.287 1.00 0.00 C ATOM 1179 CD2 LEU A 76 0.384 11.871 8.512 1.00 0.00 C ATOM 1180 H LEU A 76 -0.414 10.565 12.175 1.00 0.00 H ATOM 1181 HA LEU A 76 -0.023 9.355 9.514 1.00 0.00 H ATOM 1182 1HB LEU A 76 1.837 10.810 11.427 1.00 0.00 H ATOM 1183 2HB LEU A 76 2.191 10.440 9.739 1.00 0.00 H ATOM 1184 HG LEU A 76 -0.233 12.047 10.563 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 1.001 14.059 10.217 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 2.384 13.183 9.561 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 2.004 13.072 11.279 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 -0.301 11.057 8.324 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 1.300 11.704 7.966 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 -0.063 12.800 8.189 1.00 0.00 H ATOM 1191 N ASN A 77 0.582 7.690 12.074 1.00 0.00 N ATOM 1192 CA ASN A 77 1.191 6.443 12.621 1.00 0.00 C ATOM 1193 C ASN A 77 0.384 5.214 12.186 1.00 0.00 C ATOM 1194 O ASN A 77 0.638 4.109 12.625 1.00 0.00 O ATOM 1195 CB ASN A 77 1.141 6.609 14.140 1.00 0.00 C ATOM 1196 CG ASN A 77 2.244 5.764 14.779 1.00 0.00 C ATOM 1197 OD1 ASN A 77 1.987 4.687 15.282 1.00 0.00 O ATOM 1198 ND2 ASN A 77 3.471 6.206 14.778 1.00 0.00 N ATOM 1199 H ASN A 77 -0.190 8.104 12.526 1.00 0.00 H ATOM 1200 HA ASN A 77 2.215 6.353 12.297 1.00 0.00 H ATOM 1201 1HB ASN A 77 1.289 7.649 14.394 1.00 0.00 H ATOM 1202 2HB ASN A 77 0.180 6.281 14.507 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 3.679 7.073 14.371 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 4.185 5.673 15.186 1.00 0.00 H ATOM 1205 N GLU A 78 -0.586 5.394 11.331 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.401 4.228 10.881 1.00 0.00 C ATOM 1207 C GLU A 78 -1.332 4.074 9.357 1.00 0.00 C ATOM 1208 O GLU A 78 -0.665 3.197 8.846 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.828 4.545 11.335 1.00 0.00 C ATOM 1210 CG GLU A 78 -2.954 4.259 12.834 1.00 0.00 C ATOM 1211 CD GLU A 78 -4.416 4.397 13.263 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -4.698 4.146 14.424 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -5.228 4.752 12.426 1.00 0.00 O ATOM 1214 H GLU A 78 -0.780 6.291 10.987 1.00 0.00 H ATOM 1215 HA GLU A 78 -1.059 3.325 11.361 1.00 0.00 H ATOM 1216 1HB GLU A 78 -3.044 5.587 11.144 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.525 3.926 10.792 1.00 0.00 H ATOM 1218 1HG GLU A 78 -2.613 3.253 13.038 1.00 0.00 H ATOM 1219 2HG GLU A 78 -2.350 4.962 13.387 1.00 0.00 H ATOM 1220 N GLY A 79 -2.014 4.915 8.625 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.980 4.804 7.137 1.00 0.00 C ATOM 1222 C GLY A 79 -0.576 5.144 6.637 1.00 0.00 C ATOM 1223 O GLY A 79 0.301 5.471 7.410 1.00 0.00 O ATOM 1224 H GLY A 79 -2.546 5.618 9.051 1.00 0.00 H ATOM 1225 1HA GLY A 79 -2.234 3.795 6.845 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.690 5.494 6.706 1.00 0.00 H ATOM 1227 N PHE A 80 -0.348 5.078 5.353 1.00 0.00 N ATOM 1228 CA PHE A 80 1.008 5.406 4.832 1.00 0.00 C ATOM 1229 C PHE A 80 0.933 5.713 3.341 1.00 0.00 C ATOM 1230 O PHE A 80 -0.063 5.455 2.696 1.00 0.00 O ATOM 1231 CB PHE A 80 1.852 4.157 5.085 1.00 0.00 C ATOM 1232 CG PHE A 80 1.194 2.962 4.438 1.00 0.00 C ATOM 1233 CD1 PHE A 80 1.789 2.355 3.324 1.00 0.00 C ATOM 1234 CD2 PHE A 80 -0.005 2.459 4.954 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.182 1.244 2.726 1.00 0.00 C ATOM 1236 CE2 PHE A 80 -0.612 1.349 4.355 1.00 0.00 C ATOM 1237 CZ PHE A 80 -0.018 0.740 3.242 1.00 0.00 C ATOM 1238 H PHE A 80 -1.066 4.815 4.730 1.00 0.00 H ATOM 1239 HA PHE A 80 1.423 6.246 5.368 1.00 0.00 H ATOM 1240 1HB PHE A 80 2.837 4.298 4.667 1.00 0.00 H ATOM 1241 2HB PHE A 80 1.933 3.989 6.150 1.00 0.00 H ATOM 1242 HD1 PHE A 80 2.715 2.744 2.926 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.463 2.928 5.812 1.00 0.00 H ATOM 1244 HE1 PHE A 80 1.639 0.775 1.868 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -1.538 0.961 4.753 1.00 0.00 H ATOM 1246 HZ PHE A 80 -0.486 -0.118 2.782 1.00 0.00 H ATOM 1247 N LYS A 81 1.973 6.263 2.785 1.00 0.00 N ATOM 1248 CA LYS A 81 1.942 6.585 1.334 1.00 0.00 C ATOM 1249 C LYS A 81 2.600 5.467 0.525 1.00 0.00 C ATOM 1250 O LYS A 81 3.576 4.872 0.941 1.00 0.00 O ATOM 1251 CB LYS A 81 2.719 7.893 1.190 1.00 0.00 C ATOM 1252 CG LYS A 81 2.142 8.695 0.022 1.00 0.00 C ATOM 1253 CD LYS A 81 1.263 9.829 0.560 1.00 0.00 C ATOM 1254 CE LYS A 81 2.064 11.136 0.586 1.00 0.00 C ATOM 1255 NZ LYS A 81 2.630 11.221 1.964 1.00 0.00 N ATOM 1256 H LYS A 81 2.768 6.468 3.319 1.00 0.00 H ATOM 1257 HA LYS A 81 0.926 6.726 1.009 1.00 0.00 H ATOM 1258 1HB LYS A 81 2.632 8.467 2.102 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.759 7.677 0.998 1.00 0.00 H ATOM 1260 1HG LYS A 81 2.949 9.109 -0.564 1.00 0.00 H ATOM 1261 2HG LYS A 81 1.546 8.044 -0.599 1.00 0.00 H ATOM 1262 1HD LYS A 81 0.399 9.949 -0.079 1.00 0.00 H ATOM 1263 2HD LYS A 81 0.937 9.589 1.561 1.00 0.00 H ATOM 1264 1HE LYS A 81 2.858 11.101 -0.147 1.00 0.00 H ATOM 1265 2HE LYS A 81 1.416 11.981 0.401 1.00 0.00 H ATOM 1266 1HZ LYS A 81 2.478 10.322 2.464 1.00 0.00 H ATOM 1267 2HZ LYS A 81 2.160 11.991 2.484 1.00 0.00 H ATOM 1268 3HZ LYS A 81 3.650 11.414 1.907 1.00 0.00 H ATOM 1269 N ALA A 82 2.069 5.180 -0.629 1.00 0.00 N ATOM 1270 CA ALA A 82 2.651 4.104 -1.477 1.00 0.00 C ATOM 1271 C ALA A 82 2.666 4.552 -2.938 1.00 0.00 C ATOM 1272 O ALA A 82 1.794 5.273 -3.383 1.00 0.00 O ATOM 1273 CB ALA A 82 1.723 2.902 -1.288 1.00 0.00 C ATOM 1274 H ALA A 82 1.283 5.676 -0.941 1.00 0.00 H ATOM 1275 HA ALA A 82 3.647 3.858 -1.146 1.00 0.00 H ATOM 1276 1HB ALA A 82 2.313 2.009 -1.146 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.101 2.786 -2.165 1.00 0.00 H ATOM 1278 3HB ALA A 82 1.097 3.063 -0.423 1.00 0.00 H ATOM 1279 N ILE A 83 3.651 4.146 -3.686 1.00 0.00 N ATOM 1280 CA ILE A 83 3.716 4.566 -5.114 1.00 0.00 C ATOM 1281 C ILE A 83 4.238 3.420 -5.983 1.00 0.00 C ATOM 1282 O ILE A 83 5.070 2.641 -5.563 1.00 0.00 O ATOM 1283 CB ILE A 83 4.697 5.737 -5.125 1.00 0.00 C ATOM 1284 CG1 ILE A 83 6.061 5.253 -4.625 1.00 0.00 C ATOM 1285 CG2 ILE A 83 4.179 6.842 -4.203 1.00 0.00 C ATOM 1286 CD1 ILE A 83 7.014 6.442 -4.495 1.00 0.00 C ATOM 1287 H ILE A 83 4.350 3.572 -3.311 1.00 0.00 H ATOM 1288 HA ILE A 83 2.748 4.892 -5.457 1.00 0.00 H ATOM 1289 HB ILE A 83 4.792 6.121 -6.130 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 5.941 4.780 -3.661 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.469 4.541 -5.327 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 4.702 7.762 -4.415 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.349 6.561 -3.172 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 3.121 6.983 -4.367 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.770 7.185 -5.239 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 8.031 6.105 -4.642 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 6.917 6.873 -3.510 1.00 0.00 H ATOM 1298 N MET A 84 3.755 3.309 -7.190 1.00 0.00 N ATOM 1299 CA MET A 84 4.229 2.210 -8.081 1.00 0.00 C ATOM 1300 C MET A 84 4.206 2.661 -9.547 1.00 0.00 C ATOM 1301 O MET A 84 3.387 3.465 -9.949 1.00 0.00 O ATOM 1302 CB MET A 84 3.243 1.061 -7.853 1.00 0.00 C ATOM 1303 CG MET A 84 1.944 1.331 -8.618 1.00 0.00 C ATOM 1304 SD MET A 84 0.765 0.001 -8.293 1.00 0.00 S ATOM 1305 CE MET A 84 0.071 0.702 -6.779 1.00 0.00 C ATOM 1306 H MET A 84 3.084 3.946 -7.511 1.00 0.00 H ATOM 1307 HA MET A 84 5.223 1.900 -7.799 1.00 0.00 H ATOM 1308 1HB MET A 84 3.681 0.136 -8.201 1.00 0.00 H ATOM 1309 2HB MET A 84 3.024 0.979 -6.798 1.00 0.00 H ATOM 1310 1HG MET A 84 1.524 2.272 -8.292 1.00 0.00 H ATOM 1311 2HG MET A 84 2.153 1.378 -9.677 1.00 0.00 H ATOM 1312 1HE MET A 84 -0.632 1.482 -7.035 1.00 0.00 H ATOM 1313 2HE MET A 84 0.865 1.118 -6.179 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.431 -0.075 -6.222 1.00 0.00 H ATOM 1315 N TYR A 85 5.095 2.142 -10.348 1.00 0.00 N ATOM 1316 CA TYR A 85 5.123 2.530 -11.789 1.00 0.00 C ATOM 1317 C TYR A 85 3.705 2.542 -12.359 1.00 0.00 C ATOM 1318 O TYR A 85 2.909 1.670 -12.072 1.00 0.00 O ATOM 1319 CB TYR A 85 5.950 1.435 -12.468 1.00 0.00 C ATOM 1320 CG TYR A 85 6.378 1.891 -13.844 1.00 0.00 C ATOM 1321 CD1 TYR A 85 6.323 0.998 -14.922 1.00 0.00 C ATOM 1322 CD2 TYR A 85 6.827 3.202 -14.044 1.00 0.00 C ATOM 1323 CE1 TYR A 85 6.717 1.416 -16.199 1.00 0.00 C ATOM 1324 CE2 TYR A 85 7.221 3.620 -15.321 1.00 0.00 C ATOM 1325 CZ TYR A 85 7.167 2.727 -16.399 1.00 0.00 C ATOM 1326 OH TYR A 85 7.555 3.141 -17.658 1.00 0.00 O ATOM 1327 H TYR A 85 5.743 1.493 -10.005 1.00 0.00 H ATOM 1328 HA TYR A 85 5.598 3.489 -11.918 1.00 0.00 H ATOM 1329 1HB TYR A 85 6.822 1.218 -11.870 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.349 0.542 -12.560 1.00 0.00 H ATOM 1331 HD1 TYR A 85 5.977 -0.013 -14.768 1.00 0.00 H ATOM 1332 HD2 TYR A 85 6.871 3.891 -13.216 1.00 0.00 H ATOM 1333 HE1 TYR A 85 6.675 0.726 -17.029 1.00 0.00 H ATOM 1334 HE2 TYR A 85 7.569 4.631 -15.474 1.00 0.00 H ATOM 1335 HH TYR A 85 7.729 4.085 -17.620 1.00 0.00 H ATOM 1336 N LYS A 86 3.379 3.506 -13.175 1.00 0.00 N ATOM 1337 CA LYS A 86 2.008 3.533 -13.761 1.00 0.00 C ATOM 1338 C LYS A 86 1.686 2.155 -14.329 1.00 0.00 C ATOM 1339 O LYS A 86 0.556 1.714 -14.312 1.00 0.00 O ATOM 1340 CB LYS A 86 2.064 4.589 -14.868 1.00 0.00 C ATOM 1341 CG LYS A 86 2.005 5.983 -14.242 1.00 0.00 C ATOM 1342 CD LYS A 86 2.872 6.949 -15.052 1.00 0.00 C ATOM 1343 CE LYS A 86 3.082 8.237 -14.253 1.00 0.00 C ATOM 1344 NZ LYS A 86 1.720 8.824 -14.104 1.00 0.00 N ATOM 1345 H LYS A 86 4.031 4.202 -13.405 1.00 0.00 H ATOM 1346 HA LYS A 86 1.278 3.807 -13.017 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.985 4.480 -15.422 1.00 0.00 H ATOM 1348 2HB LYS A 86 1.224 4.459 -15.533 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.983 6.332 -14.238 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.372 5.938 -13.228 1.00 0.00 H ATOM 1351 1HD LYS A 86 3.828 6.489 -15.255 1.00 0.00 H ATOM 1352 2HD LYS A 86 2.379 7.181 -15.984 1.00 0.00 H ATOM 1353 1HE LYS A 86 3.506 8.011 -13.283 1.00 0.00 H ATOM 1354 2HE LYS A 86 3.720 8.916 -14.797 1.00 0.00 H ATOM 1355 1HZ LYS A 86 1.347 9.079 -15.039 1.00 0.00 H ATOM 1356 2HZ LYS A 86 1.774 9.675 -13.508 1.00 0.00 H ATOM 1357 3HZ LYS A 86 1.088 8.127 -13.660 1.00 0.00 H ATOM 1358 N ASN A 87 2.677 1.453 -14.802 1.00 0.00 N ATOM 1359 CA ASN A 87 2.417 0.088 -15.330 1.00 0.00 C ATOM 1360 C ASN A 87 1.929 -0.787 -14.180 1.00 0.00 C ATOM 1361 O ASN A 87 0.916 -1.451 -14.277 1.00 0.00 O ATOM 1362 CB ASN A 87 3.762 -0.403 -15.865 1.00 0.00 C ATOM 1363 CG ASN A 87 3.531 -1.361 -17.031 1.00 0.00 C ATOM 1364 OD1 ASN A 87 2.692 -1.121 -17.875 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.247 -2.448 -17.110 1.00 0.00 N ATOM 1366 H ASN A 87 3.589 1.812 -14.785 1.00 0.00 H ATOM 1367 HA ASN A 87 1.682 0.121 -16.119 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.345 0.440 -16.206 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.296 -0.916 -15.083 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 4.921 -2.642 -16.425 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.112 -3.068 -17.853 1.00 0.00 H ATOM 1372 N GLN A 88 2.623 -0.763 -13.073 1.00 0.00 N ATOM 1373 CA GLN A 88 2.170 -1.562 -11.904 1.00 0.00 C ATOM 1374 C GLN A 88 0.808 -1.024 -11.467 1.00 0.00 C ATOM 1375 O GLN A 88 -0.033 -1.746 -10.970 1.00 0.00 O ATOM 1376 CB GLN A 88 3.225 -1.334 -10.819 1.00 0.00 C ATOM 1377 CG GLN A 88 3.530 -2.658 -10.116 1.00 0.00 C ATOM 1378 CD GLN A 88 5.033 -2.762 -9.853 1.00 0.00 C ATOM 1379 OE1 GLN A 88 5.520 -2.296 -8.841 1.00 0.00 O ATOM 1380 NE2 GLN A 88 5.796 -3.359 -10.727 1.00 0.00 N ATOM 1381 H GLN A 88 3.420 -0.199 -13.005 1.00 0.00 H ATOM 1382 HA GLN A 88 2.106 -2.608 -12.157 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.128 -0.949 -11.271 1.00 0.00 H ATOM 1384 2HB GLN A 88 2.852 -0.623 -10.097 1.00 0.00 H ATOM 1385 1HG GLN A 88 2.996 -2.698 -9.176 1.00 0.00 H ATOM 1386 2HG GLN A 88 3.219 -3.480 -10.744 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 5.406 -3.738 -11.541 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 6.761 -3.428 -10.568 1.00 0.00 H ATOM 1389 N PHE A 89 0.581 0.246 -11.684 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.731 0.845 -11.324 1.00 0.00 C ATOM 1391 C PHE A 89 -1.800 0.226 -12.227 1.00 0.00 C ATOM 1392 O PHE A 89 -2.845 -0.196 -11.772 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.552 2.349 -11.583 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.815 2.952 -12.157 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -3.022 2.846 -11.460 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -1.771 3.618 -13.388 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -4.189 3.407 -11.992 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -2.936 4.179 -13.921 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.146 4.074 -13.224 1.00 0.00 C ATOM 1400 H PHE A 89 1.269 0.801 -12.111 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.958 0.666 -10.286 1.00 0.00 H ATOM 1402 1HB PHE A 89 -0.314 2.843 -10.654 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.258 2.492 -12.278 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -3.054 2.332 -10.511 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -0.837 3.698 -13.926 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -5.122 3.325 -11.454 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -2.904 4.693 -14.871 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.046 4.506 -13.635 1.00 0.00 H ATOM 1409 N GLU A 90 -1.528 0.140 -13.503 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.509 -0.485 -14.424 1.00 0.00 C ATOM 1411 C GLU A 90 -2.709 -1.929 -13.989 1.00 0.00 C ATOM 1412 O GLU A 90 -3.816 -2.409 -13.841 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.848 -0.437 -15.802 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.185 0.920 -16.022 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.783 1.592 -17.259 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -1.836 0.946 -18.291 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -2.175 2.743 -17.152 1.00 0.00 O ATOM 1418 H GLU A 90 -0.668 0.463 -13.850 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.443 0.051 -14.427 1.00 0.00 H ATOM 1420 1HB GLU A 90 -1.104 -1.217 -15.873 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.593 -0.588 -16.550 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.353 1.539 -15.156 1.00 0.00 H ATOM 1423 2HG GLU A 90 -0.124 0.784 -16.167 1.00 0.00 H ATOM 1424 N THR A 91 -1.626 -2.611 -13.762 1.00 0.00 N ATOM 1425 CA THR A 91 -1.709 -4.027 -13.308 1.00 0.00 C ATOM 1426 C THR A 91 -2.504 -4.094 -12.004 1.00 0.00 C ATOM 1427 O THR A 91 -3.277 -5.004 -11.780 1.00 0.00 O ATOM 1428 CB THR A 91 -0.258 -4.459 -13.080 1.00 0.00 C ATOM 1429 OG1 THR A 91 0.504 -4.224 -14.258 1.00 0.00 O ATOM 1430 CG2 THR A 91 -0.217 -5.948 -12.734 1.00 0.00 C ATOM 1431 H THR A 91 -0.752 -2.179 -13.879 1.00 0.00 H ATOM 1432 HA THR A 91 -2.168 -4.645 -14.065 1.00 0.00 H ATOM 1433 HB THR A 91 0.161 -3.895 -12.261 1.00 0.00 H ATOM 1434 HG1 THR A 91 -0.008 -3.657 -14.839 1.00 0.00 H ATOM 1435 1HG2 THR A 91 0.763 -6.344 -12.959 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -0.960 -6.474 -13.316 1.00 0.00 H ATOM 1437 3HG2 THR A 91 -0.425 -6.079 -11.682 1.00 0.00 H ATOM 1438 N PHE A 92 -2.325 -3.126 -11.144 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.073 -3.122 -9.859 1.00 0.00 C ATOM 1440 C PHE A 92 -4.550 -2.798 -10.128 1.00 0.00 C ATOM 1441 O PHE A 92 -5.430 -3.231 -9.411 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.387 -2.029 -9.025 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.387 -1.335 -8.130 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -4.068 -2.057 -7.143 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -3.633 0.032 -8.294 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -4.997 -1.410 -6.320 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.561 0.679 -7.471 1.00 0.00 C ATOM 1448 CZ PHE A 92 -5.243 -0.042 -6.483 1.00 0.00 C ATOM 1449 H PHE A 92 -1.702 -2.396 -11.348 1.00 0.00 H ATOM 1450 HA PHE A 92 -2.980 -4.077 -9.366 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.617 -2.478 -8.415 1.00 0.00 H ATOM 1452 2HB PHE A 92 -1.938 -1.304 -9.688 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -3.876 -3.112 -7.017 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -3.106 0.585 -9.057 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -5.523 -1.966 -5.557 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -4.752 1.736 -7.596 1.00 0.00 H ATOM 1457 HZ PHE A 92 -5.959 0.458 -5.847 1.00 0.00 H ATOM 1458 N ASP A 93 -4.826 -2.047 -11.161 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.244 -1.708 -11.480 1.00 0.00 C ATOM 1460 C ASP A 93 -6.923 -2.902 -12.142 1.00 0.00 C ATOM 1461 O ASP A 93 -7.993 -3.317 -11.743 1.00 0.00 O ATOM 1462 CB ASP A 93 -6.166 -0.525 -12.446 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.936 0.660 -11.862 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -7.284 1.549 -12.622 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -7.163 0.661 -10.663 1.00 0.00 O ATOM 1466 H ASP A 93 -4.102 -1.713 -11.732 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.777 -1.423 -10.587 1.00 0.00 H ATOM 1468 1HB ASP A 93 -5.132 -0.247 -12.592 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.601 -0.804 -13.393 1.00 0.00 H ATOM 1470 N SER A 94 -6.309 -3.471 -13.142 1.00 0.00 N ATOM 1471 CA SER A 94 -6.934 -4.649 -13.805 1.00 0.00 C ATOM 1472 C SER A 94 -7.312 -5.679 -12.740 1.00 0.00 C ATOM 1473 O SER A 94 -8.336 -6.328 -12.822 1.00 0.00 O ATOM 1474 CB SER A 94 -5.860 -5.202 -14.742 1.00 0.00 C ATOM 1475 OG SER A 94 -5.771 -6.611 -14.578 1.00 0.00 O ATOM 1476 H SER A 94 -5.440 -3.129 -13.449 1.00 0.00 H ATOM 1477 HA SER A 94 -7.805 -4.349 -14.365 1.00 0.00 H ATOM 1478 1HB SER A 94 -6.123 -4.979 -15.763 1.00 0.00 H ATOM 1479 2HB SER A 94 -4.909 -4.742 -14.508 1.00 0.00 H ATOM 1480 HG SER A 94 -5.116 -6.941 -15.198 1.00 0.00 H ATOM 1481 N LYS A 95 -6.501 -5.814 -11.727 1.00 0.00 N ATOM 1482 CA LYS A 95 -6.825 -6.778 -10.642 1.00 0.00 C ATOM 1483 C LYS A 95 -8.072 -6.284 -9.910 1.00 0.00 C ATOM 1484 O LYS A 95 -8.910 -7.053 -9.484 1.00 0.00 O ATOM 1485 CB LYS A 95 -5.615 -6.757 -9.706 1.00 0.00 C ATOM 1486 CG LYS A 95 -4.335 -6.974 -10.514 1.00 0.00 C ATOM 1487 CD LYS A 95 -3.940 -8.448 -10.457 1.00 0.00 C ATOM 1488 CE LYS A 95 -3.048 -8.780 -11.653 1.00 0.00 C ATOM 1489 NZ LYS A 95 -3.291 -10.223 -11.923 1.00 0.00 N ATOM 1490 H LYS A 95 -5.690 -5.266 -11.671 1.00 0.00 H ATOM 1491 HA LYS A 95 -6.975 -7.768 -11.041 1.00 0.00 H ATOM 1492 1HB LYS A 95 -5.566 -5.802 -9.204 1.00 0.00 H ATOM 1493 2HB LYS A 95 -5.712 -7.544 -8.974 1.00 0.00 H ATOM 1494 1HG LYS A 95 -4.503 -6.688 -11.541 1.00 0.00 H ATOM 1495 2HG LYS A 95 -3.541 -6.374 -10.098 1.00 0.00 H ATOM 1496 1HD LYS A 95 -3.402 -8.643 -9.540 1.00 0.00 H ATOM 1497 2HD LYS A 95 -4.828 -9.060 -10.492 1.00 0.00 H ATOM 1498 1HE LYS A 95 -3.330 -8.179 -12.508 1.00 0.00 H ATOM 1499 2HE LYS A 95 -2.010 -8.618 -11.404 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -2.777 -10.507 -12.780 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -4.311 -10.383 -12.060 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -2.957 -10.787 -11.116 1.00 0.00 H ATOM 1503 N LEU A 96 -8.196 -4.990 -9.779 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.376 -4.402 -9.094 1.00 0.00 C ATOM 1505 C LEU A 96 -10.595 -4.481 -10.009 1.00 0.00 C ATOM 1506 O LEU A 96 -11.697 -4.754 -9.577 1.00 0.00 O ATOM 1507 CB LEU A 96 -8.988 -2.941 -8.872 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.525 -2.729 -7.433 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.025 -1.289 -7.275 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -9.695 -2.975 -6.477 1.00 0.00 C ATOM 1511 H LEU A 96 -7.508 -4.395 -10.141 1.00 0.00 H ATOM 1512 HA LEU A 96 -9.564 -4.892 -8.152 1.00 0.00 H ATOM 1513 1HB LEU A 96 -8.187 -2.680 -9.548 1.00 0.00 H ATOM 1514 2HB LEU A 96 -9.839 -2.316 -9.072 1.00 0.00 H ATOM 1515 HG LEU A 96 -7.722 -3.415 -7.209 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -8.629 -0.628 -7.881 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -6.996 -1.229 -7.596 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -8.097 -0.994 -6.238 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -10.478 -3.510 -6.996 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -10.079 -2.029 -6.126 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -9.356 -3.562 -5.636 1.00 0.00 H ATOM 1522 N ARG A 97 -10.401 -4.230 -11.274 1.00 0.00 N ATOM 1523 CA ARG A 97 -11.544 -4.275 -12.227 1.00 0.00 C ATOM 1524 C ARG A 97 -12.309 -5.592 -12.085 1.00 0.00 C ATOM 1525 O ARG A 97 -13.464 -5.687 -12.453 1.00 0.00 O ATOM 1526 CB ARG A 97 -10.905 -4.170 -13.608 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.265 -2.791 -13.760 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.478 -2.736 -15.069 1.00 0.00 C ATOM 1529 NE ARG A 97 -9.992 -1.527 -15.769 1.00 0.00 N ATOM 1530 CZ ARG A 97 -10.359 -1.603 -17.017 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -9.604 -2.222 -17.883 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -11.481 -1.059 -17.399 1.00 0.00 N ATOM 1533 H ARG A 97 -9.499 -4.001 -11.598 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.203 -3.437 -12.063 1.00 0.00 H ATOM 1535 1HB ARG A 97 -10.149 -4.935 -13.715 1.00 0.00 H ATOM 1536 2HB ARG A 97 -11.661 -4.299 -14.367 1.00 0.00 H ATOM 1537 1HG ARG A 97 -11.037 -2.037 -13.770 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.597 -2.612 -12.932 1.00 0.00 H ATOM 1539 1HD ARG A 97 -8.420 -2.636 -14.866 1.00 0.00 H ATOM 1540 2HD ARG A 97 -9.668 -3.617 -15.662 1.00 0.00 H ATOM 1541 HE ARG A 97 -10.056 -0.675 -15.290 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -8.743 -2.638 -17.588 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -9.885 -2.279 -18.840 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -12.057 -0.583 -16.733 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -11.763 -1.115 -18.356 1.00 0.00 H ATOM 1546 N LYS A 98 -11.686 -6.611 -11.557 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.402 -7.906 -11.404 1.00 0.00 C ATOM 1548 C LYS A 98 -13.256 -7.883 -10.148 1.00 0.00 C ATOM 1549 O LYS A 98 -14.243 -8.581 -10.030 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.309 -8.966 -11.300 1.00 0.00 C ATOM 1551 CG LYS A 98 -10.250 -8.716 -12.373 1.00 0.00 C ATOM 1552 CD LYS A 98 -10.854 -8.954 -13.755 1.00 0.00 C ATOM 1553 CE LYS A 98 -9.809 -8.633 -14.824 1.00 0.00 C ATOM 1554 NZ LYS A 98 -10.492 -7.705 -15.768 1.00 0.00 N ATOM 1555 H LYS A 98 -10.754 -6.525 -11.265 1.00 0.00 H ATOM 1556 HA LYS A 98 -13.016 -8.084 -12.255 1.00 0.00 H ATOM 1557 1HB LYS A 98 -10.852 -8.913 -10.322 1.00 0.00 H ATOM 1558 2HB LYS A 98 -11.741 -9.944 -11.443 1.00 0.00 H ATOM 1559 1HG LYS A 98 -9.895 -7.700 -12.307 1.00 0.00 H ATOM 1560 2HG LYS A 98 -9.426 -9.389 -12.222 1.00 0.00 H ATOM 1561 1HD LYS A 98 -11.160 -9.986 -13.843 1.00 0.00 H ATOM 1562 2HD LYS A 98 -11.712 -8.310 -13.888 1.00 0.00 H ATOM 1563 1HE LYS A 98 -8.951 -8.152 -14.374 1.00 0.00 H ATOM 1564 2HE LYS A 98 -9.511 -9.533 -15.340 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -11.126 -8.247 -16.389 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -9.779 -7.211 -16.343 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -11.047 -7.010 -15.231 1.00 0.00 H ATOM 1568 N ILE A 99 -12.885 -7.066 -9.223 1.00 0.00 N ATOM 1569 CA ILE A 99 -13.668 -6.954 -7.965 1.00 0.00 C ATOM 1570 C ILE A 99 -14.557 -5.715 -8.040 1.00 0.00 C ATOM 1571 O ILE A 99 -15.401 -5.486 -7.198 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.624 -6.804 -6.862 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -11.524 -7.849 -7.066 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.287 -7.016 -5.501 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.386 -7.601 -6.075 1.00 0.00 C ATOM 1576 H ILE A 99 -12.094 -6.508 -9.364 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.259 -7.841 -7.803 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.197 -5.813 -6.907 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -11.932 -8.836 -6.910 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -11.144 -7.772 -8.075 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -13.032 -6.198 -4.844 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -12.939 -7.944 -5.071 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -14.360 -7.056 -5.625 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -9.442 -7.606 -6.601 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.384 -8.380 -5.326 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -10.526 -6.643 -5.596 1.00 0.00 H ATOM 1587 N PHE A 100 -14.360 -4.909 -9.048 1.00 0.00 N ATOM 1588 CA PHE A 100 -15.179 -3.675 -9.190 1.00 0.00 C ATOM 1589 C PHE A 100 -15.691 -3.530 -10.627 1.00 0.00 C ATOM 1590 O PHE A 100 -16.409 -2.604 -10.944 1.00 0.00 O ATOM 1591 CB PHE A 100 -14.215 -2.544 -8.856 1.00 0.00 C ATOM 1592 CG PHE A 100 -14.680 -1.841 -7.606 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -15.564 -0.759 -7.693 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -14.227 -2.277 -6.357 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -15.994 -0.111 -6.529 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -14.656 -1.630 -5.191 1.00 0.00 C ATOM 1597 CZ PHE A 100 -15.539 -0.547 -5.277 1.00 0.00 C ATOM 1598 H PHE A 100 -13.666 -5.114 -9.710 1.00 0.00 H ATOM 1599 HA PHE A 100 -16.000 -3.680 -8.492 1.00 0.00 H ATOM 1600 1HB PHE A 100 -13.226 -2.950 -8.695 1.00 0.00 H ATOM 1601 2HB PHE A 100 -14.185 -1.846 -9.675 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -15.914 -0.423 -8.658 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -13.546 -3.114 -6.293 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -16.675 0.724 -6.595 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -14.305 -1.967 -4.227 1.00 0.00 H ATOM 1606 HZ PHE A 100 -15.870 -0.048 -4.379 1.00 0.00 H ATOM 1607 N ASN A 101 -15.313 -4.435 -11.498 1.00 0.00 N ATOM 1608 CA ASN A 101 -15.764 -4.363 -12.921 1.00 0.00 C ATOM 1609 C ASN A 101 -15.332 -3.045 -13.574 1.00 0.00 C ATOM 1610 O ASN A 101 -15.710 -2.740 -14.689 1.00 0.00 O ATOM 1611 CB ASN A 101 -17.278 -4.445 -12.836 1.00 0.00 C ATOM 1612 CG ASN A 101 -17.896 -4.016 -14.168 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -18.520 -2.977 -14.255 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -17.747 -4.777 -15.218 1.00 0.00 N ATOM 1615 H ASN A 101 -14.732 -5.163 -11.216 1.00 0.00 H ATOM 1616 HA ASN A 101 -15.382 -5.201 -13.479 1.00 0.00 H ATOM 1617 1HB ASN A 101 -17.569 -5.460 -12.609 1.00 0.00 H ATOM 1618 2HB ASN A 101 -17.614 -3.791 -12.055 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -17.244 -5.616 -15.148 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -18.139 -4.511 -16.076 1.00 0.00 H ATOM 1621 N ASN A 102 -14.543 -2.270 -12.894 1.00 0.00 N ATOM 1622 CA ASN A 102 -14.079 -0.975 -13.471 1.00 0.00 C ATOM 1623 C ASN A 102 -12.694 -0.624 -12.926 1.00 0.00 C ATOM 1624 O ASN A 102 -12.160 -1.303 -12.071 1.00 0.00 O ATOM 1625 CB ASN A 102 -15.101 0.064 -13.008 1.00 0.00 C ATOM 1626 CG ASN A 102 -16.414 -0.131 -13.765 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -17.077 -1.137 -13.606 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -16.821 0.794 -14.590 1.00 0.00 N ATOM 1629 H ASN A 102 -14.253 -2.540 -12.006 1.00 0.00 H ATOM 1630 HA ASN A 102 -14.063 -1.025 -14.547 1.00 0.00 H ATOM 1631 1HB ASN A 102 -15.276 -0.050 -11.948 1.00 0.00 H ATOM 1632 2HB ASN A 102 -14.718 1.055 -13.205 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -16.287 1.604 -14.718 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -17.663 0.679 -15.076 1.00 0.00 H ATOM 1635 N GLY A 103 -12.111 0.438 -13.406 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.766 0.836 -12.908 1.00 0.00 C ATOM 1637 C GLY A 103 -10.922 2.008 -11.940 1.00 0.00 C ATOM 1638 O GLY A 103 -11.920 2.698 -11.946 1.00 0.00 O ATOM 1639 H GLY A 103 -12.560 0.977 -14.091 1.00 0.00 H ATOM 1640 1HA GLY A 103 -10.309 0.001 -12.395 1.00 0.00 H ATOM 1641 2HA GLY A 103 -10.145 1.137 -13.736 1.00 0.00 H ATOM 1642 N LEU A 104 -9.945 2.240 -11.107 1.00 0.00 N ATOM 1643 CA LEU A 104 -10.045 3.365 -10.135 1.00 0.00 C ATOM 1644 C LEU A 104 -10.603 4.614 -10.828 1.00 0.00 C ATOM 1645 O LEU A 104 -11.401 5.342 -10.272 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.609 3.603 -9.670 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.486 3.283 -8.179 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -9.047 1.887 -7.905 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -7.010 3.327 -7.774 1.00 0.00 C ATOM 1650 H LEU A 104 -9.147 1.671 -11.117 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.664 3.089 -9.298 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.941 2.966 -10.230 1.00 0.00 H ATOM 1653 2HB LEU A 104 -8.343 4.633 -9.835 1.00 0.00 H ATOM 1654 HG LEU A 104 -9.040 4.012 -7.608 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -8.334 1.321 -7.323 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -9.230 1.381 -8.842 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -9.973 1.973 -7.356 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.693 2.344 -7.462 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.883 4.022 -6.959 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -6.414 3.648 -8.617 1.00 0.00 H ATOM 1661 N ARG A 105 -10.181 4.867 -12.036 1.00 0.00 N ATOM 1662 CA ARG A 105 -10.678 6.072 -12.770 1.00 0.00 C ATOM 1663 C ARG A 105 -12.199 6.015 -12.968 1.00 0.00 C ATOM 1664 O ARG A 105 -12.882 7.012 -12.851 1.00 0.00 O ATOM 1665 CB ARG A 105 -9.966 6.052 -14.124 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.943 4.629 -14.677 1.00 0.00 C ATOM 1667 CD ARG A 105 -8.494 4.145 -14.774 1.00 0.00 C ATOM 1668 NE ARG A 105 -8.317 3.743 -16.196 1.00 0.00 N ATOM 1669 CZ ARG A 105 -7.311 4.208 -16.884 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -6.158 3.597 -16.847 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -7.460 5.284 -17.608 1.00 0.00 N ATOM 1672 H ARG A 105 -9.531 4.269 -12.457 1.00 0.00 H ATOM 1673 HA ARG A 105 -10.410 6.964 -12.235 1.00 0.00 H ATOM 1674 1HB ARG A 105 -10.492 6.694 -14.813 1.00 0.00 H ATOM 1675 2HB ARG A 105 -8.954 6.406 -14.004 1.00 0.00 H ATOM 1676 1HG ARG A 105 -10.496 3.982 -14.015 1.00 0.00 H ATOM 1677 2HG ARG A 105 -10.394 4.615 -15.657 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.814 4.948 -14.519 1.00 0.00 H ATOM 1679 2HD ARG A 105 -8.336 3.296 -14.127 1.00 0.00 H ATOM 1680 HE ARG A 105 -8.957 3.129 -16.615 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -6.047 2.774 -16.289 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -5.386 3.950 -17.375 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -8.344 5.753 -17.633 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -6.691 5.641 -18.137 1.00 0.00 H ATOM 1685 N ASP A 106 -12.737 4.864 -13.272 1.00 0.00 N ATOM 1686 CA ASP A 106 -14.208 4.766 -13.478 1.00 0.00 C ATOM 1687 C ASP A 106 -14.927 4.778 -12.130 1.00 0.00 C ATOM 1688 O ASP A 106 -16.115 5.013 -12.049 1.00 0.00 O ATOM 1689 CB ASP A 106 -14.421 3.431 -14.190 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.427 3.656 -15.702 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -15.480 3.500 -16.299 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -13.382 3.985 -16.237 1.00 0.00 O ATOM 1693 H ASP A 106 -12.177 4.068 -13.366 1.00 0.00 H ATOM 1694 HA ASP A 106 -14.557 5.574 -14.101 1.00 0.00 H ATOM 1695 1HB ASP A 106 -13.621 2.753 -13.928 1.00 0.00 H ATOM 1696 2HB ASP A 106 -15.367 3.007 -13.887 1.00 0.00 H ATOM 1697 N LEU A 107 -14.209 4.527 -11.070 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.851 4.527 -9.724 1.00 0.00 C ATOM 1699 C LEU A 107 -15.228 5.957 -9.325 1.00 0.00 C ATOM 1700 O LEU A 107 -16.159 6.179 -8.576 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.793 3.959 -8.778 1.00 0.00 C ATOM 1702 CG LEU A 107 -13.432 2.534 -9.207 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -12.639 1.854 -8.090 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.710 1.735 -9.482 1.00 0.00 C ATOM 1705 H LEU A 107 -13.248 4.341 -11.161 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.724 3.894 -9.724 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.909 4.580 -8.814 1.00 0.00 H ATOM 1708 2HB LEU A 107 -14.180 3.941 -7.771 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.830 2.570 -10.100 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -13.279 1.708 -7.232 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -11.802 2.477 -7.814 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -12.277 0.898 -8.438 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.482 0.678 -9.475 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -15.107 2.009 -10.450 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -15.442 1.950 -8.719 1.00 0.00 H ATOM 1716 N GLN A 108 -14.517 6.931 -9.827 1.00 0.00 N ATOM 1717 CA GLN A 108 -14.841 8.347 -9.486 1.00 0.00 C ATOM 1718 C GLN A 108 -15.298 9.091 -10.744 1.00 0.00 C ATOM 1719 O GLN A 108 -14.855 8.805 -11.838 1.00 0.00 O ATOM 1720 CB GLN A 108 -13.536 8.941 -8.952 1.00 0.00 C ATOM 1721 CG GLN A 108 -12.480 8.943 -10.060 1.00 0.00 C ATOM 1722 CD GLN A 108 -11.148 9.444 -9.496 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -10.119 8.840 -9.717 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -11.125 10.532 -8.776 1.00 0.00 N ATOM 1725 H GLN A 108 -13.774 6.731 -10.436 1.00 0.00 H ATOM 1726 HA GLN A 108 -15.604 8.386 -8.725 1.00 0.00 H ATOM 1727 1HB GLN A 108 -13.713 9.955 -8.621 1.00 0.00 H ATOM 1728 2HB GLN A 108 -13.183 8.348 -8.122 1.00 0.00 H ATOM 1729 1HG GLN A 108 -12.357 7.939 -10.439 1.00 0.00 H ATOM 1730 2HG GLN A 108 -12.799 9.593 -10.860 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -11.955 11.021 -8.601 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -10.277 10.857 -8.407 1.00 0.00 H ATOM 1733 N ASN A 109 -16.182 10.041 -10.602 1.00 0.00 N ATOM 1734 CA ASN A 109 -16.662 10.792 -11.798 1.00 0.00 C ATOM 1735 C ASN A 109 -16.501 12.301 -11.583 1.00 0.00 C ATOM 1736 O ASN A 109 -16.771 13.093 -12.465 1.00 0.00 O ATOM 1737 CB ASN A 109 -18.141 10.424 -11.933 1.00 0.00 C ATOM 1738 CG ASN A 109 -18.883 10.810 -10.651 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -18.345 10.700 -9.567 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -20.105 11.260 -10.730 1.00 0.00 N ATOM 1741 H ASN A 109 -16.533 10.257 -9.712 1.00 0.00 H ATOM 1742 HA ASN A 109 -16.125 10.478 -12.678 1.00 0.00 H ATOM 1743 1HB ASN A 109 -18.569 10.955 -12.771 1.00 0.00 H ATOM 1744 2HB ASN A 109 -18.233 9.360 -12.094 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -20.540 11.348 -11.604 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -20.586 11.512 -9.916 1.00 0.00 H ATOM 1747 N GLY A 110 -16.063 12.706 -10.422 1.00 0.00 N ATOM 1748 CA GLY A 110 -15.887 14.163 -10.159 1.00 0.00 C ATOM 1749 C GLY A 110 -14.809 14.365 -9.092 1.00 0.00 C ATOM 1750 O GLY A 110 -13.630 14.245 -9.356 1.00 0.00 O ATOM 1751 H GLY A 110 -15.849 12.052 -9.723 1.00 0.00 H ATOM 1752 1HA GLY A 110 -15.590 14.660 -11.072 1.00 0.00 H ATOM 1753 2HA GLY A 110 -16.818 14.582 -9.809 1.00 0.00 H ATOM 1754 N ARG A 111 -15.206 14.668 -7.886 1.00 0.00 N ATOM 1755 CA ARG A 111 -14.207 14.872 -6.800 1.00 0.00 C ATOM 1756 C ARG A 111 -13.951 13.554 -6.074 1.00 0.00 C ATOM 1757 O ARG A 111 -13.165 12.733 -6.503 1.00 0.00 O ATOM 1758 CB ARG A 111 -14.849 15.902 -5.868 1.00 0.00 C ATOM 1759 CG ARG A 111 -14.807 17.284 -6.522 1.00 0.00 C ATOM 1760 CD ARG A 111 -15.131 18.351 -5.474 1.00 0.00 C ATOM 1761 NE ARG A 111 -16.572 18.667 -5.679 1.00 0.00 N ATOM 1762 CZ ARG A 111 -17.199 19.435 -4.830 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -16.574 20.432 -4.265 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -18.450 19.204 -4.541 1.00 0.00 N ATOM 1765 H ARG A 111 -16.161 14.756 -7.691 1.00 0.00 H ATOM 1766 HA ARG A 111 -13.292 15.258 -7.195 1.00 0.00 H ATOM 1767 1HB ARG A 111 -15.876 15.624 -5.681 1.00 0.00 H ATOM 1768 2HB ARG A 111 -14.307 15.930 -4.934 1.00 0.00 H ATOM 1769 1HG ARG A 111 -13.820 17.461 -6.924 1.00 0.00 H ATOM 1770 2HG ARG A 111 -15.535 17.328 -7.316 1.00 0.00 H ATOM 1771 1HD ARG A 111 -14.966 17.960 -4.479 1.00 0.00 H ATOM 1772 2HD ARG A 111 -14.533 19.234 -5.637 1.00 0.00 H ATOM 1773 HE ARG A 111 -17.049 18.298 -6.451 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -15.614 20.607 -4.483 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -17.055 21.020 -3.616 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -18.929 18.438 -4.970 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -18.930 19.793 -3.891 1.00 0.00 H ATOM 1778 N ASP A 112 -14.613 13.345 -4.980 1.00 0.00 N ATOM 1779 CA ASP A 112 -14.421 12.080 -4.216 1.00 0.00 C ATOM 1780 C ASP A 112 -12.934 11.854 -3.928 1.00 0.00 C ATOM 1781 O ASP A 112 -12.427 12.238 -2.893 1.00 0.00 O ATOM 1782 CB ASP A 112 -14.965 10.984 -5.132 1.00 0.00 C ATOM 1783 CG ASP A 112 -16.491 11.075 -5.195 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -16.999 12.184 -5.198 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -17.126 10.034 -5.242 1.00 0.00 O ATOM 1786 H ASP A 112 -15.240 14.021 -4.663 1.00 0.00 H ATOM 1787 HA ASP A 112 -14.984 12.105 -3.296 1.00 0.00 H ATOM 1788 1HB ASP A 112 -14.555 11.109 -6.123 1.00 0.00 H ATOM 1789 2HB ASP A 112 -14.680 10.016 -4.744 1.00 0.00 H ATOM 1790 N GLU A 113 -12.231 11.229 -4.834 1.00 0.00 N ATOM 1791 CA GLU A 113 -10.775 10.973 -4.610 1.00 0.00 C ATOM 1792 C GLU A 113 -10.591 9.910 -3.524 1.00 0.00 C ATOM 1793 O GLU A 113 -10.013 8.867 -3.757 1.00 0.00 O ATOM 1794 CB GLU A 113 -10.189 12.315 -4.159 1.00 0.00 C ATOM 1795 CG GLU A 113 -8.808 12.511 -4.789 1.00 0.00 C ATOM 1796 CD GLU A 113 -8.001 13.502 -3.948 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -6.934 13.128 -3.490 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -8.465 14.616 -3.774 1.00 0.00 O ATOM 1799 H GLU A 113 -12.659 10.925 -5.662 1.00 0.00 H ATOM 1800 HA GLU A 113 -10.304 10.657 -5.528 1.00 0.00 H ATOM 1801 1HB GLU A 113 -10.844 13.116 -4.468 1.00 0.00 H ATOM 1802 2HB GLU A 113 -10.095 12.322 -3.083 1.00 0.00 H ATOM 1803 1HG GLU A 113 -8.291 11.562 -4.825 1.00 0.00 H ATOM 1804 2HG GLU A 113 -8.920 12.899 -5.790 1.00 0.00 H ATOM 1805 N ASN A 114 -11.081 10.161 -2.340 1.00 0.00 N ATOM 1806 CA ASN A 114 -10.934 9.156 -1.247 1.00 0.00 C ATOM 1807 C ASN A 114 -11.907 7.998 -1.475 1.00 0.00 C ATOM 1808 O ASN A 114 -12.998 7.976 -0.942 1.00 0.00 O ATOM 1809 CB ASN A 114 -11.285 9.905 0.038 1.00 0.00 C ATOM 1810 CG ASN A 114 -12.726 10.412 -0.044 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -13.072 11.155 -0.940 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -13.587 10.039 0.863 1.00 0.00 N ATOM 1813 H ASN A 114 -11.547 11.005 -2.170 1.00 0.00 H ATOM 1814 HA ASN A 114 -9.919 8.793 -1.200 1.00 0.00 H ATOM 1815 1HB ASN A 114 -11.184 9.239 0.882 1.00 0.00 H ATOM 1816 2HB ASN A 114 -10.617 10.744 0.159 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -13.309 9.440 1.587 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -14.513 10.360 0.822 1.00 0.00 H ATOM 1819 N LEU A 115 -11.522 7.039 -2.270 1.00 0.00 N ATOM 1820 CA LEU A 115 -12.428 5.888 -2.541 1.00 0.00 C ATOM 1821 C LEU A 115 -12.248 4.805 -1.474 1.00 0.00 C ATOM 1822 O LEU A 115 -11.800 3.711 -1.754 1.00 0.00 O ATOM 1823 CB LEU A 115 -12.005 5.368 -3.917 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.962 6.529 -4.915 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.853 6.284 -5.938 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -13.305 6.630 -5.640 1.00 0.00 C ATOM 1827 H LEU A 115 -10.641 7.080 -2.695 1.00 0.00 H ATOM 1828 HA LEU A 115 -13.454 6.217 -2.573 1.00 0.00 H ATOM 1829 1HB LEU A 115 -11.025 4.918 -3.845 1.00 0.00 H ATOM 1830 2HB LEU A 115 -12.717 4.631 -4.257 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.767 7.453 -4.390 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -10.479 7.231 -6.298 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -11.247 5.713 -6.766 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.050 5.734 -5.472 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -13.653 5.639 -5.892 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -13.183 7.208 -6.544 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -14.026 7.113 -4.997 1.00 0.00 H ATOM 1838 N SER A 116 -12.600 5.102 -0.252 1.00 0.00 N ATOM 1839 CA SER A 116 -12.455 4.090 0.835 1.00 0.00 C ATOM 1840 C SER A 116 -13.827 3.759 1.430 1.00 0.00 C ATOM 1841 O SER A 116 -13.930 3.187 2.497 1.00 0.00 O ATOM 1842 CB SER A 116 -11.557 4.750 1.881 1.00 0.00 C ATOM 1843 OG SER A 116 -12.342 5.136 3.002 1.00 0.00 O ATOM 1844 H SER A 116 -12.962 5.990 -0.048 1.00 0.00 H ATOM 1845 HA SER A 116 -11.983 3.197 0.456 1.00 0.00 H ATOM 1846 1HB SER A 116 -10.802 4.052 2.201 1.00 0.00 H ATOM 1847 2HB SER A 116 -11.079 5.619 1.446 1.00 0.00 H ATOM 1848 HG SER A 116 -11.748 5.470 3.679 1.00 0.00 H ATOM 1849 N GLN A 117 -14.880 4.114 0.744 1.00 0.00 N ATOM 1850 CA GLN A 117 -16.246 3.819 1.265 1.00 0.00 C ATOM 1851 C GLN A 117 -16.627 2.369 0.950 1.00 0.00 C ATOM 1852 O GLN A 117 -17.622 1.860 1.426 1.00 0.00 O ATOM 1853 CB GLN A 117 -17.172 4.791 0.530 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.874 6.223 0.981 1.00 0.00 C ATOM 1855 CD GLN A 117 -17.425 7.209 -0.046 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -17.311 6.995 -1.236 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -18.023 8.290 0.369 1.00 0.00 N ATOM 1858 H GLN A 117 -14.772 4.573 -0.115 1.00 0.00 H ATOM 1859 HA GLN A 117 -16.292 3.999 2.328 1.00 0.00 H ATOM 1860 1HB GLN A 117 -17.009 4.706 -0.535 1.00 0.00 H ATOM 1861 2HB GLN A 117 -18.199 4.551 0.756 1.00 0.00 H ATOM 1862 1HG GLN A 117 -17.342 6.404 1.938 1.00 0.00 H ATOM 1863 2HG GLN A 117 -15.808 6.360 1.070 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -18.112 8.463 1.329 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -18.381 8.929 -0.278 1.00 0.00 H ATOM 1866 N TYR A 118 -15.841 1.701 0.151 1.00 0.00 N ATOM 1867 CA TYR A 118 -16.156 0.286 -0.192 1.00 0.00 C ATOM 1868 C TYR A 118 -15.190 -0.660 0.528 1.00 0.00 C ATOM 1869 O TYR A 118 -15.576 -1.704 1.015 1.00 0.00 O ATOM 1870 CB TYR A 118 -15.968 0.197 -1.706 1.00 0.00 C ATOM 1871 CG TYR A 118 -17.261 0.553 -2.398 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -17.412 1.811 -2.995 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -18.311 -0.374 -2.443 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -18.611 2.142 -3.636 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -19.509 -0.042 -3.085 1.00 0.00 C ATOM 1876 CZ TYR A 118 -19.660 1.215 -3.682 1.00 0.00 C ATOM 1877 OH TYR A 118 -20.841 1.541 -4.315 1.00 0.00 O ATOM 1878 H TYR A 118 -15.043 2.129 -0.222 1.00 0.00 H ATOM 1879 HA TYR A 118 -17.176 0.052 0.067 1.00 0.00 H ATOM 1880 1HB TYR A 118 -15.194 0.886 -2.011 1.00 0.00 H ATOM 1881 2HB TYR A 118 -15.680 -0.808 -1.975 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -16.603 2.525 -2.959 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -18.194 -1.343 -1.982 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -18.729 3.112 -4.096 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -20.319 -0.756 -3.120 1.00 0.00 H ATOM 1886 HH TYR A 118 -20.624 1.927 -5.167 1.00 0.00 H ATOM 1887 N GLY A 119 -13.936 -0.303 0.600 1.00 0.00 N ATOM 1888 CA GLY A 119 -12.948 -1.182 1.291 1.00 0.00 C ATOM 1889 C GLY A 119 -12.203 -2.025 0.255 1.00 0.00 C ATOM 1890 O GLY A 119 -12.758 -2.925 -0.342 1.00 0.00 O ATOM 1891 H GLY A 119 -13.643 0.544 0.202 1.00 0.00 H ATOM 1892 1HA GLY A 119 -12.242 -0.572 1.836 1.00 0.00 H ATOM 1893 2HA GLY A 119 -13.466 -1.835 1.977 1.00 0.00 H ATOM 1894 N ILE A 120 -10.949 -1.739 0.037 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.170 -2.523 -0.964 1.00 0.00 C ATOM 1896 C ILE A 120 -8.856 -3.015 -0.351 1.00 0.00 C ATOM 1897 O ILE A 120 -7.786 -2.564 -0.709 1.00 0.00 O ATOM 1898 CB ILE A 120 -9.894 -1.546 -2.107 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.176 -0.784 -2.453 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -9.415 -2.320 -3.337 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -10.847 0.355 -3.420 1.00 0.00 C ATOM 1902 H ILE A 120 -10.519 -1.007 0.528 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.752 -3.356 -1.325 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.128 -0.845 -1.804 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.881 -1.460 -2.918 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -11.607 -0.376 -1.552 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.670 -1.740 -3.860 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -10.252 -2.508 -3.994 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -8.985 -3.260 -3.025 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -10.781 1.285 -2.872 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -11.623 0.431 -4.166 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -9.901 0.156 -3.902 1.00 0.00 H ATOM 1913 N VAL A 121 -8.929 -3.938 0.566 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.686 -4.465 1.199 1.00 0.00 C ATOM 1915 C VAL A 121 -6.775 -5.078 0.133 1.00 0.00 C ATOM 1916 O VAL A 121 -7.228 -5.753 -0.769 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.173 -5.540 2.174 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -6.991 -6.390 2.647 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -8.832 -4.870 3.382 1.00 0.00 C ATOM 1920 H VAL A 121 -9.802 -4.291 0.838 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.171 -3.684 1.735 1.00 0.00 H ATOM 1922 HB VAL A 121 -8.893 -6.174 1.676 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -6.358 -6.633 1.806 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -7.361 -7.302 3.093 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -6.421 -5.838 3.379 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -9.072 -5.620 4.123 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -9.738 -4.373 3.068 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -8.153 -4.146 3.808 1.00 0.00 H ATOM 1929 N CYS A 122 -5.493 -4.850 0.226 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.564 -5.425 -0.790 1.00 0.00 C ATOM 1931 C CYS A 122 -3.150 -5.562 -0.214 1.00 0.00 C ATOM 1932 O CYS A 122 -2.662 -4.690 0.477 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.580 -4.426 -1.949 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.191 -4.755 -3.067 1.00 0.00 S ATOM 1935 H CYS A 122 -5.144 -4.300 0.961 1.00 0.00 H ATOM 1936 HA CYS A 122 -4.926 -6.383 -1.127 1.00 0.00 H ATOM 1937 1HB CYS A 122 -5.508 -4.524 -2.493 1.00 0.00 H ATOM 1938 2HB CYS A 122 -4.497 -3.423 -1.560 1.00 0.00 H ATOM 1939 HG CYS A 122 -2.805 -5.600 -2.821 1.00 0.00 H ATOM 1940 N LYS A 123 -2.485 -6.648 -0.511 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.095 -6.844 -0.004 1.00 0.00 C ATOM 1942 C LYS A 123 -0.103 -6.299 -1.038 1.00 0.00 C ATOM 1943 O LYS A 123 -0.361 -6.336 -2.225 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.938 -8.360 0.175 1.00 0.00 C ATOM 1945 CG LYS A 123 -1.453 -9.092 -1.068 1.00 0.00 C ATOM 1946 CD LYS A 123 -0.483 -10.211 -1.437 1.00 0.00 C ATOM 1947 CE LYS A 123 0.907 -9.617 -1.653 1.00 0.00 C ATOM 1948 NZ LYS A 123 1.812 -10.433 -0.795 1.00 0.00 N ATOM 1949 H LYS A 123 -2.899 -7.327 -1.083 1.00 0.00 H ATOM 1950 HA LYS A 123 -0.966 -6.342 0.942 1.00 0.00 H ATOM 1951 1HB LYS A 123 0.105 -8.598 0.326 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.505 -8.679 1.036 1.00 0.00 H ATOM 1953 1HG LYS A 123 -2.426 -9.511 -0.862 1.00 0.00 H ATOM 1954 2HG LYS A 123 -1.527 -8.397 -1.891 1.00 0.00 H ATOM 1955 1HD LYS A 123 -0.447 -10.937 -0.637 1.00 0.00 H ATOM 1956 2HD LYS A 123 -0.812 -10.691 -2.347 1.00 0.00 H ATOM 1957 1HE LYS A 123 1.191 -9.698 -2.692 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.924 -8.585 -1.334 1.00 0.00 H ATOM 1959 1HZ LYS A 123 2.753 -10.480 -1.231 1.00 0.00 H ATOM 1960 2HZ LYS A 123 1.423 -11.394 -0.698 1.00 0.00 H ATOM 1961 3HZ LYS A 123 1.888 -9.994 0.145 1.00 0.00 H ATOM 1962 N MET A 124 1.016 -5.768 -0.613 1.00 0.00 N ATOM 1963 CA MET A 124 1.980 -5.202 -1.607 1.00 0.00 C ATOM 1964 C MET A 124 3.413 -5.244 -1.072 1.00 0.00 C ATOM 1965 O MET A 124 3.671 -4.926 0.072 1.00 0.00 O ATOM 1966 CB MET A 124 1.556 -3.736 -1.808 1.00 0.00 C ATOM 1967 CG MET A 124 0.041 -3.571 -1.625 1.00 0.00 C ATOM 1968 SD MET A 124 -0.381 -1.810 -1.652 1.00 0.00 S ATOM 1969 CE MET A 124 -0.837 -1.664 0.094 1.00 0.00 C ATOM 1970 H MET A 124 1.214 -5.723 0.350 1.00 0.00 H ATOM 1971 HA MET A 124 1.914 -5.732 -2.544 1.00 0.00 H ATOM 1972 1HB MET A 124 2.070 -3.118 -1.088 1.00 0.00 H ATOM 1973 2HB MET A 124 1.829 -3.420 -2.803 1.00 0.00 H ATOM 1974 1HG MET A 124 -0.478 -4.077 -2.426 1.00 0.00 H ATOM 1975 2HG MET A 124 -0.257 -3.995 -0.678 1.00 0.00 H ATOM 1976 1HE MET A 124 -0.555 -0.687 0.459 1.00 0.00 H ATOM 1977 2HE MET A 124 -0.325 -2.420 0.665 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.907 -1.798 0.199 1.00 0.00 H ATOM 1979 N ASN A 125 4.351 -5.602 -1.907 1.00 0.00 N ATOM 1980 CA ASN A 125 5.775 -5.627 -1.470 1.00 0.00 C ATOM 1981 C ASN A 125 6.371 -4.239 -1.699 1.00 0.00 C ATOM 1982 O ASN A 125 6.513 -3.795 -2.821 1.00 0.00 O ATOM 1983 CB ASN A 125 6.458 -6.660 -2.367 1.00 0.00 C ATOM 1984 CG ASN A 125 7.391 -7.531 -1.527 1.00 0.00 C ATOM 1985 OD1 ASN A 125 7.156 -7.735 -0.352 1.00 0.00 O ATOM 1986 ND2 ASN A 125 8.449 -8.056 -2.082 1.00 0.00 N ATOM 1987 H ASN A 125 4.119 -5.827 -2.833 1.00 0.00 H ATOM 1988 HA ASN A 125 5.855 -5.913 -0.434 1.00 0.00 H ATOM 1989 1HB ASN A 125 5.710 -7.280 -2.836 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.032 -6.149 -3.126 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 8.637 -7.889 -3.029 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 9.055 -8.613 -1.552 1.00 0.00 H ATOM 1993 N ILE A 126 6.687 -3.534 -0.652 1.00 0.00 N ATOM 1994 CA ILE A 126 7.233 -2.160 -0.833 1.00 0.00 C ATOM 1995 C ILE A 126 8.714 -2.088 -0.462 1.00 0.00 C ATOM 1996 O ILE A 126 9.169 -2.716 0.474 1.00 0.00 O ATOM 1997 CB ILE A 126 6.401 -1.289 0.111 1.00 0.00 C ATOM 1998 CG1 ILE A 126 5.048 -1.000 -0.538 1.00 0.00 C ATOM 1999 CG2 ILE A 126 7.125 0.031 0.388 1.00 0.00 C ATOM 2000 CD1 ILE A 126 3.934 -1.473 0.392 1.00 0.00 C ATOM 2001 H ILE A 126 6.544 -3.896 0.246 1.00 0.00 H ATOM 2002 HA ILE A 126 7.088 -1.832 -1.850 1.00 0.00 H ATOM 2003 HB ILE A 126 6.247 -1.815 1.042 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 4.951 0.063 -0.712 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.979 -1.527 -1.478 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 6.429 0.851 0.290 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 7.929 0.155 -0.321 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.528 0.017 1.389 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 2.996 -1.038 0.082 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.157 -1.167 1.404 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.865 -2.550 0.349 1.00 0.00 H ATOM 2012 N LYS A 127 9.458 -1.289 -1.176 1.00 0.00 N ATOM 2013 CA LYS A 127 10.903 -1.125 -0.857 1.00 0.00 C ATOM 2014 C LYS A 127 11.082 0.220 -0.160 1.00 0.00 C ATOM 2015 O LYS A 127 10.911 1.265 -0.757 1.00 0.00 O ATOM 2016 CB LYS A 127 11.620 -1.150 -2.207 1.00 0.00 C ATOM 2017 CG LYS A 127 11.120 -2.344 -3.021 1.00 0.00 C ATOM 2018 CD LYS A 127 10.144 -1.856 -4.092 1.00 0.00 C ATOM 2019 CE LYS A 127 10.923 -1.413 -5.332 1.00 0.00 C ATOM 2020 NZ LYS A 127 10.818 -2.558 -6.279 1.00 0.00 N ATOM 2021 H LYS A 127 9.055 -0.770 -1.910 1.00 0.00 H ATOM 2022 HA LYS A 127 11.253 -1.931 -0.229 1.00 0.00 H ATOM 2023 1HB LYS A 127 11.414 -0.236 -2.740 1.00 0.00 H ATOM 2024 2HB LYS A 127 12.685 -1.245 -2.049 1.00 0.00 H ATOM 2025 1HG LYS A 127 11.959 -2.835 -3.494 1.00 0.00 H ATOM 2026 2HG LYS A 127 10.616 -3.039 -2.367 1.00 0.00 H ATOM 2027 1HD LYS A 127 9.469 -2.658 -4.357 1.00 0.00 H ATOM 2028 2HD LYS A 127 9.577 -1.021 -3.709 1.00 0.00 H ATOM 2029 1HE LYS A 127 10.475 -0.525 -5.759 1.00 0.00 H ATOM 2030 2HE LYS A 127 11.958 -1.232 -5.084 1.00 0.00 H ATOM 2031 1HZ LYS A 127 11.317 -2.327 -7.160 1.00 0.00 H ATOM 2032 2HZ LYS A 127 9.815 -2.744 -6.486 1.00 0.00 H ATOM 2033 3HZ LYS A 127 11.246 -3.403 -5.852 1.00 0.00 H ATOM 2034 N VAL A 128 11.382 0.209 1.107 1.00 0.00 N ATOM 2035 CA VAL A 128 11.522 1.500 1.836 1.00 0.00 C ATOM 2036 C VAL A 128 12.979 1.942 1.933 1.00 0.00 C ATOM 2037 O VAL A 128 13.862 1.174 2.259 1.00 0.00 O ATOM 2038 CB VAL A 128 10.955 1.238 3.232 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.444 1.033 3.138 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.602 -0.014 3.828 1.00 0.00 C ATOM 2041 H VAL A 128 11.488 -0.641 1.582 1.00 0.00 H ATOM 2042 HA VAL A 128 10.936 2.263 1.351 1.00 0.00 H ATOM 2043 HB VAL A 128 11.163 2.089 3.865 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.236 0.021 2.820 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 9.031 1.727 2.421 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 8.995 1.205 4.105 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.581 0.049 4.905 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 12.626 -0.086 3.491 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 11.056 -0.889 3.508 1.00 0.00 H ATOM 2050 N LYS A 129 13.219 3.199 1.682 1.00 0.00 N ATOM 2051 CA LYS A 129 14.602 3.744 1.787 1.00 0.00 C ATOM 2052 C LYS A 129 14.557 5.035 2.608 1.00 0.00 C ATOM 2053 O LYS A 129 13.499 5.575 2.866 1.00 0.00 O ATOM 2054 CB LYS A 129 15.079 4.003 0.351 1.00 0.00 C ATOM 2055 CG LYS A 129 14.034 4.806 -0.426 1.00 0.00 C ATOM 2056 CD LYS A 129 14.275 4.639 -1.930 1.00 0.00 C ATOM 2057 CE LYS A 129 14.119 5.993 -2.631 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.066 5.945 -3.780 1.00 0.00 N ATOM 2059 H LYS A 129 12.475 3.795 1.452 1.00 0.00 H ATOM 2060 HA LYS A 129 15.249 3.024 2.266 1.00 0.00 H ATOM 2061 1HB LYS A 129 16.005 4.558 0.379 1.00 0.00 H ATOM 2062 2HB LYS A 129 15.244 3.060 -0.144 1.00 0.00 H ATOM 2063 1HG LYS A 129 13.045 4.450 -0.177 1.00 0.00 H ATOM 2064 2HG LYS A 129 14.118 5.850 -0.164 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.274 4.261 -2.093 1.00 0.00 H ATOM 2066 2HD LYS A 129 13.557 3.943 -2.334 1.00 0.00 H ATOM 2067 1HE LYS A 129 13.104 6.119 -2.984 1.00 0.00 H ATOM 2068 2HE LYS A 129 14.388 6.797 -1.964 1.00 0.00 H ATOM 2069 1HZ LYS A 129 14.715 5.274 -4.493 1.00 0.00 H ATOM 2070 2HZ LYS A 129 16.002 5.640 -3.445 1.00 0.00 H ATOM 2071 3HZ LYS A 129 15.141 6.892 -4.207 1.00 0.00 H ATOM 2072 N MET A 130 15.682 5.522 3.047 1.00 0.00 N ATOM 2073 CA MET A 130 15.673 6.761 3.880 1.00 0.00 C ATOM 2074 C MET A 130 15.871 8.019 3.035 1.00 0.00 C ATOM 2075 O MET A 130 16.811 8.140 2.274 1.00 0.00 O ATOM 2076 CB MET A 130 16.824 6.579 4.865 1.00 0.00 C ATOM 2077 CG MET A 130 16.256 6.162 6.224 1.00 0.00 C ATOM 2078 SD MET A 130 15.957 7.637 7.234 1.00 0.00 S ATOM 2079 CE MET A 130 14.257 7.246 7.719 1.00 0.00 C ATOM 2080 H MET A 130 16.526 5.064 2.851 1.00 0.00 H ATOM 2081 HA MET A 130 14.748 6.836 4.425 1.00 0.00 H ATOM 2082 1HB MET A 130 17.493 5.812 4.501 1.00 0.00 H ATOM 2083 2HB MET A 130 17.364 7.509 4.972 1.00 0.00 H ATOM 2084 1HG MET A 130 15.326 5.633 6.077 1.00 0.00 H ATOM 2085 2HG MET A 130 16.960 5.517 6.726 1.00 0.00 H ATOM 2086 1HE MET A 130 14.225 7.029 8.777 1.00 0.00 H ATOM 2087 2HE MET A 130 13.911 6.386 7.164 1.00 0.00 H ATOM 2088 3HE MET A 130 13.616 8.096 7.500 1.00 0.00 H ATOM 2089 N TYR A 131 14.986 8.964 3.192 1.00 0.00 N ATOM 2090 CA TYR A 131 15.086 10.243 2.437 1.00 0.00 C ATOM 2091 C TYR A 131 15.781 11.284 3.314 1.00 0.00 C ATOM 2092 O TYR A 131 15.165 12.215 3.792 1.00 0.00 O ATOM 2093 CB TYR A 131 13.638 10.656 2.182 1.00 0.00 C ATOM 2094 CG TYR A 131 13.563 11.539 0.971 1.00 0.00 C ATOM 2095 CD1 TYR A 131 12.411 11.531 0.191 1.00 0.00 C ATOM 2096 CD2 TYR A 131 14.640 12.357 0.623 1.00 0.00 C ATOM 2097 CE1 TYR A 131 12.322 12.328 -0.936 1.00 0.00 C ATOM 2098 CE2 TYR A 131 14.557 13.168 -0.513 1.00 0.00 C ATOM 2099 CZ TYR A 131 13.394 13.155 -1.299 1.00 0.00 C ATOM 2100 OH TYR A 131 13.308 13.951 -2.424 1.00 0.00 O ATOM 2101 H TYR A 131 14.250 8.834 3.826 1.00 0.00 H ATOM 2102 HA TYR A 131 15.612 10.105 1.506 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.036 9.776 2.016 1.00 0.00 H ATOM 2104 2HB TYR A 131 13.262 11.193 3.036 1.00 0.00 H ATOM 2105 HD1 TYR A 131 11.583 10.904 0.457 1.00 0.00 H ATOM 2106 HD2 TYR A 131 15.533 12.365 1.230 1.00 0.00 H ATOM 2107 HE1 TYR A 131 11.420 12.297 -1.525 1.00 0.00 H ATOM 2108 HE2 TYR A 131 15.388 13.802 -0.779 1.00 0.00 H ATOM 2109 HH TYR A 131 12.398 14.243 -2.512 1.00 0.00 H ATOM 2110 N ASN A 132 17.051 11.123 3.552 1.00 0.00 N ATOM 2111 CA ASN A 132 17.763 12.094 4.424 1.00 0.00 C ATOM 2112 C ASN A 132 17.230 11.975 5.856 1.00 0.00 C ATOM 2113 O ASN A 132 17.528 12.784 6.713 1.00 0.00 O ATOM 2114 CB ASN A 132 17.449 13.472 3.835 1.00 0.00 C ATOM 2115 CG ASN A 132 18.712 14.262 3.672 1.00 0.00 C ATOM 2116 OD1 ASN A 132 19.801 13.779 3.911 1.00 0.00 O ATOM 2117 ND2 ASN A 132 18.599 15.474 3.263 1.00 0.00 N ATOM 2118 H ASN A 132 17.530 10.356 3.175 1.00 0.00 H ATOM 2119 HA ASN A 132 18.827 11.914 4.402 1.00 0.00 H ATOM 2120 1HB ASN A 132 16.993 13.372 2.866 1.00 0.00 H ATOM 2121 2HB ASN A 132 16.793 14.016 4.488 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 17.714 15.850 3.073 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 19.376 16.002 3.144 1.00 0.00 H ATOM 2124 N GLY A 133 16.443 10.961 6.121 1.00 0.00 N ATOM 2125 CA GLY A 133 15.892 10.776 7.493 1.00 0.00 C ATOM 2126 C GLY A 133 14.427 10.327 7.418 1.00 0.00 C ATOM 2127 O GLY A 133 13.820 10.001 8.418 1.00 0.00 O ATOM 2128 H GLY A 133 16.220 10.319 5.416 1.00 0.00 H ATOM 2129 1HA GLY A 133 16.472 10.026 8.013 1.00 0.00 H ATOM 2130 2HA GLY A 133 15.950 11.709 8.032 1.00 0.00 H ATOM 2131 N LYS A 134 13.847 10.321 6.246 1.00 0.00 N ATOM 2132 CA LYS A 134 12.427 9.912 6.119 1.00 0.00 C ATOM 2133 C LYS A 134 12.304 8.538 5.466 1.00 0.00 C ATOM 2134 O LYS A 134 13.231 7.760 5.458 1.00 0.00 O ATOM 2135 CB LYS A 134 11.813 10.980 5.234 1.00 0.00 C ATOM 2136 CG LYS A 134 11.019 11.921 6.117 1.00 0.00 C ATOM 2137 CD LYS A 134 11.100 13.340 5.567 1.00 0.00 C ATOM 2138 CE LYS A 134 11.774 14.233 6.607 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.587 15.202 5.819 1.00 0.00 N ATOM 2140 H LYS A 134 14.334 10.598 5.453 1.00 0.00 H ATOM 2141 HA LYS A 134 11.945 9.917 7.084 1.00 0.00 H ATOM 2142 1HB LYS A 134 12.598 11.529 4.731 1.00 0.00 H ATOM 2143 2HB LYS A 134 11.165 10.523 4.508 1.00 0.00 H ATOM 2144 1HG LYS A 134 9.990 11.601 6.153 1.00 0.00 H ATOM 2145 2HG LYS A 134 11.444 11.898 7.109 1.00 0.00 H ATOM 2146 1HD LYS A 134 11.677 13.343 4.654 1.00 0.00 H ATOM 2147 2HD LYS A 134 10.104 13.707 5.369 1.00 0.00 H ATOM 2148 1HE LYS A 134 11.027 14.751 7.193 1.00 0.00 H ATOM 2149 2HE LYS A 134 12.417 13.642 7.244 1.00 0.00 H ATOM 2150 1HZ LYS A 134 13.473 14.748 5.520 1.00 0.00 H ATOM 2151 2HZ LYS A 134 12.802 16.031 6.407 1.00 0.00 H ATOM 2152 3HZ LYS A 134 12.053 15.500 4.979 1.00 0.00 H ATOM 2153 N LEU A 135 11.157 8.225 4.931 1.00 0.00 N ATOM 2154 CA LEU A 135 10.987 6.885 4.304 1.00 0.00 C ATOM 2155 C LEU A 135 10.265 6.963 2.952 1.00 0.00 C ATOM 2156 O LEU A 135 9.098 7.293 2.874 1.00 0.00 O ATOM 2157 CB LEU A 135 10.140 6.102 5.306 1.00 0.00 C ATOM 2158 CG LEU A 135 10.284 4.606 5.038 1.00 0.00 C ATOM 2159 CD1 LEU A 135 9.748 4.285 3.642 1.00 0.00 C ATOM 2160 CD2 LEU A 135 11.761 4.219 5.123 1.00 0.00 C ATOM 2161 H LEU A 135 10.412 8.859 4.960 1.00 0.00 H ATOM 2162 HA LEU A 135 11.944 6.404 4.187 1.00 0.00 H ATOM 2163 1HB LEU A 135 10.475 6.323 6.309 1.00 0.00 H ATOM 2164 2HB LEU A 135 9.105 6.387 5.202 1.00 0.00 H ATOM 2165 HG LEU A 135 9.720 4.051 5.775 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 10.563 4.289 2.934 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 9.019 5.029 3.357 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 9.283 3.311 3.650 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 12.250 4.453 4.189 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 11.847 3.160 5.319 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 12.232 4.772 5.923 1.00 0.00 H ATOM 2172 N ASN A 136 10.945 6.604 1.895 1.00 0.00 N ATOM 2173 CA ASN A 136 10.301 6.590 0.547 1.00 0.00 C ATOM 2174 C ASN A 136 9.656 5.213 0.373 1.00 0.00 C ATOM 2175 O ASN A 136 10.337 4.224 0.185 1.00 0.00 O ATOM 2176 CB ASN A 136 11.450 6.778 -0.446 1.00 0.00 C ATOM 2177 CG ASN A 136 11.094 6.147 -1.796 1.00 0.00 C ATOM 2178 OD1 ASN A 136 11.377 4.988 -2.032 1.00 0.00 O ATOM 2179 ND2 ASN A 136 10.479 6.864 -2.698 1.00 0.00 N ATOM 2180 H ASN A 136 11.873 6.304 1.995 1.00 0.00 H ATOM 2181 HA ASN A 136 9.574 7.387 0.442 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.633 7.827 -0.584 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.336 6.310 -0.054 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 10.249 7.797 -2.506 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 10.250 6.469 -3.564 1.00 0.00 H ATOM 2186 N ALA A 137 8.362 5.125 0.472 1.00 0.00 N ATOM 2187 CA ALA A 137 7.709 3.793 0.352 1.00 0.00 C ATOM 2188 C ALA A 137 7.223 3.527 -1.074 1.00 0.00 C ATOM 2189 O ALA A 137 6.259 4.109 -1.531 1.00 0.00 O ATOM 2190 CB ALA A 137 6.527 3.854 1.319 1.00 0.00 C ATOM 2191 H ALA A 137 7.825 5.925 0.654 1.00 0.00 H ATOM 2192 HA ALA A 137 8.389 3.017 0.664 1.00 0.00 H ATOM 2193 1HB ALA A 137 5.791 3.115 1.036 1.00 0.00 H ATOM 2194 2HB ALA A 137 6.082 4.838 1.282 1.00 0.00 H ATOM 2195 3HB ALA A 137 6.871 3.652 2.322 1.00 0.00 H ATOM 2196 N ILE A 138 7.860 2.621 -1.768 1.00 0.00 N ATOM 2197 CA ILE A 138 7.401 2.292 -3.147 1.00 0.00 C ATOM 2198 C ILE A 138 6.734 0.919 -3.131 1.00 0.00 C ATOM 2199 O ILE A 138 6.764 0.220 -2.140 1.00 0.00 O ATOM 2200 CB ILE A 138 8.641 2.285 -4.050 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.855 1.740 -3.301 1.00 0.00 C ATOM 2202 CG2 ILE A 138 8.940 3.708 -4.523 1.00 0.00 C ATOM 2203 CD1 ILE A 138 11.063 1.740 -4.242 1.00 0.00 C ATOM 2204 H ILE A 138 8.616 2.139 -1.371 1.00 0.00 H ATOM 2205 HA ILE A 138 6.701 3.039 -3.490 1.00 0.00 H ATOM 2206 HB ILE A 138 8.444 1.657 -4.908 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.065 2.364 -2.446 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.651 0.731 -2.978 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 8.580 3.836 -5.532 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 10.006 3.882 -4.497 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 8.445 4.414 -3.872 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.814 2.421 -3.866 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 10.751 2.057 -5.226 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 11.478 0.744 -4.301 1.00 0.00 H ATOM 2215 N VAL A 139 6.123 0.526 -4.208 1.00 0.00 N ATOM 2216 CA VAL A 139 5.447 -0.802 -4.225 1.00 0.00 C ATOM 2217 C VAL A 139 5.953 -1.656 -5.390 1.00 0.00 C ATOM 2218 O VAL A 139 6.044 -1.200 -6.513 1.00 0.00 O ATOM 2219 CB VAL A 139 3.964 -0.480 -4.401 1.00 0.00 C ATOM 2220 CG1 VAL A 139 3.144 -1.763 -4.273 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.527 0.512 -3.317 1.00 0.00 C ATOM 2222 H VAL A 139 6.099 1.103 -4.998 1.00 0.00 H ATOM 2223 HA VAL A 139 5.600 -1.315 -3.289 1.00 0.00 H ATOM 2224 HB VAL A 139 3.803 -0.044 -5.377 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 2.123 -1.571 -4.568 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 3.166 -2.102 -3.248 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 3.566 -2.524 -4.912 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 4.138 0.375 -2.436 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 2.491 0.337 -3.067 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 3.644 1.521 -3.683 1.00 0.00 H ATOM 2231 N ARG A 140 6.272 -2.896 -5.132 1.00 0.00 N ATOM 2232 CA ARG A 140 6.761 -3.785 -6.226 1.00 0.00 C ATOM 2233 C ARG A 140 5.608 -4.645 -6.748 1.00 0.00 C ATOM 2234 O ARG A 140 5.606 -5.073 -7.885 1.00 0.00 O ATOM 2235 CB ARG A 140 7.839 -4.660 -5.583 1.00 0.00 C ATOM 2236 CG ARG A 140 8.204 -5.805 -6.533 1.00 0.00 C ATOM 2237 CD ARG A 140 8.912 -5.245 -7.771 1.00 0.00 C ATOM 2238 NE ARG A 140 7.971 -5.495 -8.900 1.00 0.00 N ATOM 2239 CZ ARG A 140 7.966 -6.654 -9.500 1.00 0.00 C ATOM 2240 NH1 ARG A 140 8.908 -6.953 -10.352 1.00 0.00 N ATOM 2241 NH2 ARG A 140 7.016 -7.515 -9.251 1.00 0.00 N ATOM 2242 H ARG A 140 6.183 -3.246 -4.221 1.00 0.00 H ATOM 2243 HA ARG A 140 7.188 -3.200 -7.025 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.717 -4.062 -5.386 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.466 -5.070 -4.656 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.859 -6.498 -6.026 1.00 0.00 H ATOM 2247 2HG ARG A 140 7.305 -6.320 -6.838 1.00 0.00 H ATOM 2248 1HD ARG A 140 9.089 -4.185 -7.653 1.00 0.00 H ATOM 2249 2HD ARG A 140 9.841 -5.766 -7.941 1.00 0.00 H ATOM 2250 HE ARG A 140 7.358 -4.790 -9.190 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 9.635 -6.294 -10.545 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 8.902 -7.841 -10.813 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 6.293 -7.287 -8.599 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 7.013 -8.402 -9.711 1.00 0.00 H ATOM 2255 N GLU A 141 4.627 -4.902 -5.926 1.00 0.00 N ATOM 2256 CA GLU A 141 3.476 -5.731 -6.378 1.00 0.00 C ATOM 2257 C GLU A 141 2.161 -5.041 -6.015 1.00 0.00 C ATOM 2258 O GLU A 141 2.139 -3.889 -5.631 1.00 0.00 O ATOM 2259 CB GLU A 141 3.618 -7.053 -5.623 1.00 0.00 C ATOM 2260 CG GLU A 141 4.725 -7.887 -6.268 1.00 0.00 C ATOM 2261 CD GLU A 141 4.228 -9.318 -6.484 1.00 0.00 C ATOM 2262 OE1 GLU A 141 5.031 -10.229 -6.359 1.00 0.00 O ATOM 2263 OE2 GLU A 141 3.054 -9.479 -6.773 1.00 0.00 O ATOM 2264 H GLU A 141 4.645 -4.548 -5.011 1.00 0.00 H ATOM 2265 HA GLU A 141 3.531 -5.905 -7.440 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.871 -6.853 -4.592 1.00 0.00 H ATOM 2267 2HB GLU A 141 2.688 -7.596 -5.668 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.995 -7.451 -7.218 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.588 -7.902 -5.620 1.00 0.00 H ATOM 2270 N CYS A 142 1.065 -5.735 -6.136 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.247 -5.113 -5.798 1.00 0.00 C ATOM 2272 C CYS A 142 -1.389 -6.094 -6.077 1.00 0.00 C ATOM 2273 O CYS A 142 -1.877 -6.195 -7.185 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.356 -3.892 -6.711 1.00 0.00 C ATOM 2275 SG CYS A 142 0.068 -4.362 -8.406 1.00 0.00 S ATOM 2276 H CYS A 142 1.104 -6.663 -6.448 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.260 -4.803 -4.764 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.368 -3.514 -6.685 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.323 -3.124 -6.370 1.00 0.00 H ATOM 2280 HG CYS A 142 -0.568 -3.951 -8.997 1.00 0.00 H ATOM 2281 N GLU A 143 -1.821 -6.818 -5.081 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.932 -7.790 -5.292 1.00 0.00 C ATOM 2283 C GLU A 143 -4.082 -7.498 -4.326 1.00 0.00 C ATOM 2284 O GLU A 143 -3.876 -7.386 -3.134 1.00 0.00 O ATOM 2285 CB GLU A 143 -2.324 -9.155 -4.989 1.00 0.00 C ATOM 2286 CG GLU A 143 -1.181 -9.432 -5.967 1.00 0.00 C ATOM 2287 CD GLU A 143 -1.755 -9.952 -7.285 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -2.423 -10.973 -7.254 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -1.518 -9.322 -8.302 1.00 0.00 O ATOM 2290 H GLU A 143 -1.416 -6.721 -4.193 1.00 0.00 H ATOM 2291 HA GLU A 143 -3.275 -7.758 -6.314 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.944 -9.160 -3.976 1.00 0.00 H ATOM 2293 2HB GLU A 143 -3.080 -9.917 -5.094 1.00 0.00 H ATOM 2294 1HG GLU A 143 -0.633 -8.518 -6.147 1.00 0.00 H ATOM 2295 2HG GLU A 143 -0.519 -10.174 -5.546 1.00 0.00 H ATOM 2296 N PRO A 144 -5.261 -7.389 -4.873 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.456 -7.101 -4.044 1.00 0.00 C ATOM 2298 C PRO A 144 -6.760 -8.276 -3.119 1.00 0.00 C ATOM 2299 O PRO A 144 -6.569 -9.423 -3.470 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.567 -6.898 -5.072 1.00 0.00 C ATOM 2301 CG PRO A 144 -7.102 -7.640 -6.281 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.600 -7.532 -6.292 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.313 -6.197 -3.476 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.497 -7.311 -4.707 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.681 -5.851 -5.301 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.404 -8.677 -6.216 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.508 -7.189 -7.172 1.00 0.00 H ATOM 2308 1HD PRO A 144 -5.157 -8.429 -6.706 1.00 0.00 H ATOM 2309 2HD PRO A 144 -5.284 -6.658 -6.841 1.00 0.00 H ATOM 2310 N VAL A 145 -7.225 -7.995 -1.935 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.536 -9.092 -0.978 1.00 0.00 C ATOM 2312 C VAL A 145 -8.830 -8.779 -0.221 1.00 0.00 C ATOM 2313 O VAL A 145 -8.800 -8.337 0.910 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.342 -9.127 -0.023 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -6.712 -9.904 1.241 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.162 -9.815 -0.713 1.00 0.00 C ATOM 2317 H VAL A 145 -7.365 -7.060 -1.676 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.620 -10.032 -1.498 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.066 -8.117 0.243 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -5.829 -10.382 1.641 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -7.450 -10.655 1.000 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -7.118 -9.225 1.977 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -4.510 -10.246 0.033 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -4.612 -9.091 -1.296 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -5.529 -10.595 -1.363 1.00 0.00 H ATOM 2326 N PRO A 146 -9.926 -9.025 -0.883 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.257 -8.773 -0.280 1.00 0.00 C ATOM 2328 C PRO A 146 -11.575 -9.824 0.790 1.00 0.00 C ATOM 2329 O PRO A 146 -11.634 -9.521 1.965 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.210 -8.883 -1.468 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.502 -9.743 -2.468 1.00 0.00 C ATOM 2332 CD PRO A 146 -10.022 -9.561 -2.244 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.302 -7.779 0.137 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.138 -9.347 -1.160 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.399 -7.908 -1.890 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.775 -10.779 -2.323 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.757 -9.431 -3.468 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.511 -10.510 -2.317 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.616 -8.854 -2.951 1.00 0.00 H ATOM 2340 N HIS A 147 -11.780 -11.052 0.396 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.094 -12.114 1.396 1.00 0.00 C ATOM 2342 C HIS A 147 -12.394 -13.436 0.684 1.00 0.00 C ATOM 2343 O HIS A 147 -12.104 -14.504 1.187 1.00 0.00 O ATOM 2344 CB HIS A 147 -13.335 -11.608 2.132 1.00 0.00 C ATOM 2345 CG HIS A 147 -13.938 -12.728 2.936 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -15.258 -12.706 3.359 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.414 -13.908 3.405 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -15.482 -13.839 4.049 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -14.391 -14.608 4.107 1.00 0.00 N ATOM 2350 H HIS A 147 -11.727 -11.275 -0.554 1.00 0.00 H ATOM 2351 HA HIS A 147 -11.278 -12.234 2.090 1.00 0.00 H ATOM 2352 1HB HIS A 147 -13.059 -10.801 2.793 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.059 -11.254 1.414 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -15.908 -11.994 3.188 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -12.399 -14.242 3.253 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -16.430 -14.097 4.500 1.00 0.00 H ATOM 2357 N SER A 148 -12.976 -13.373 -0.482 1.00 0.00 N ATOM 2358 CA SER A 148 -13.298 -14.624 -1.225 1.00 0.00 C ATOM 2359 C SER A 148 -12.012 -15.319 -1.680 1.00 0.00 C ATOM 2360 O SER A 148 -11.996 -16.507 -1.935 1.00 0.00 O ATOM 2361 CB SER A 148 -14.115 -14.167 -2.432 1.00 0.00 C ATOM 2362 OG SER A 148 -15.329 -14.906 -2.485 1.00 0.00 O ATOM 2363 H SER A 148 -13.204 -12.502 -0.868 1.00 0.00 H ATOM 2364 HA SER A 148 -13.887 -15.287 -0.611 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.343 -13.118 -2.338 1.00 0.00 H ATOM 2366 2HB SER A 148 -13.543 -14.330 -3.336 1.00 0.00 H ATOM 2367 HG SER A 148 -15.762 -14.703 -3.317 1.00 0.00 H ATOM 2368 N GLN A 149 -10.935 -14.591 -1.787 1.00 0.00 N ATOM 2369 CA GLN A 149 -9.657 -15.218 -2.228 1.00 0.00 C ATOM 2370 C GLN A 149 -8.504 -14.778 -1.322 1.00 0.00 C ATOM 2371 O GLN A 149 -7.348 -14.997 -1.625 1.00 0.00 O ATOM 2372 CB GLN A 149 -9.442 -14.718 -3.656 1.00 0.00 C ATOM 2373 CG GLN A 149 -9.643 -13.206 -3.695 1.00 0.00 C ATOM 2374 CD GLN A 149 -9.545 -12.717 -5.140 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -8.804 -11.801 -5.436 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -10.269 -13.295 -6.060 1.00 0.00 N ATOM 2377 H GLN A 149 -10.966 -13.634 -1.577 1.00 0.00 H ATOM 2378 HA GLN A 149 -9.746 -16.290 -2.227 1.00 0.00 H ATOM 2379 1HB GLN A 149 -8.438 -14.958 -3.976 1.00 0.00 H ATOM 2380 2HB GLN A 149 -10.154 -15.191 -4.314 1.00 0.00 H ATOM 2381 1HG GLN A 149 -10.617 -12.964 -3.295 1.00 0.00 H ATOM 2382 2HG GLN A 149 -8.880 -12.727 -3.101 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -10.867 -14.033 -5.819 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -10.213 -12.992 -6.990 1.00 0.00 H ATOM 2385 N ILE A 150 -8.805 -14.169 -0.207 1.00 0.00 N ATOM 2386 CA ILE A 150 -7.723 -13.734 0.713 1.00 0.00 C ATOM 2387 C ILE A 150 -6.757 -14.890 0.955 1.00 0.00 C ATOM 2388 O ILE A 150 -5.554 -14.722 0.962 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.436 -13.351 2.009 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -7.396 -13.133 3.104 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -9.393 -14.470 2.434 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -7.379 -11.659 3.510 1.00 0.00 C ATOM 2393 H ILE A 150 -9.741 -14.007 0.028 1.00 0.00 H ATOM 2394 HA ILE A 150 -7.202 -12.880 0.311 1.00 0.00 H ATOM 2395 HB ILE A 150 -8.993 -12.443 1.854 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -7.646 -13.742 3.959 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -6.423 -13.414 2.733 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -10.277 -14.036 2.879 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -8.902 -15.104 3.158 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -9.673 -15.056 1.574 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -7.552 -11.576 4.573 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -8.155 -11.130 2.977 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -6.419 -11.230 3.268 1.00 0.00 H ATOM 2404 N SER A 151 -7.281 -16.066 1.147 1.00 0.00 N ATOM 2405 CA SER A 151 -6.406 -17.248 1.384 1.00 0.00 C ATOM 2406 C SER A 151 -5.888 -17.789 0.049 1.00 0.00 C ATOM 2407 O SER A 151 -5.287 -18.844 -0.016 1.00 0.00 O ATOM 2408 CB SER A 151 -7.306 -18.275 2.068 1.00 0.00 C ATOM 2409 OG SER A 151 -6.661 -18.763 3.237 1.00 0.00 O ATOM 2410 H SER A 151 -8.255 -16.172 1.133 1.00 0.00 H ATOM 2411 HA SER A 151 -5.583 -16.986 2.029 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.237 -17.810 2.344 1.00 0.00 H ATOM 2413 2HB SER A 151 -7.503 -19.090 1.384 1.00 0.00 H ATOM 2414 HG SER A 151 -6.195 -18.031 3.646 1.00 0.00 H ATOM 2415 N SER A 152 -6.107 -17.069 -1.014 1.00 0.00 N ATOM 2416 CA SER A 152 -5.621 -17.527 -2.345 1.00 0.00 C ATOM 2417 C SER A 152 -4.596 -16.529 -2.877 1.00 0.00 C ATOM 2418 O SER A 152 -4.013 -16.714 -3.926 1.00 0.00 O ATOM 2419 CB SER A 152 -6.862 -17.541 -3.233 1.00 0.00 C ATOM 2420 OG SER A 152 -6.929 -18.778 -3.930 1.00 0.00 O ATOM 2421 H SER A 152 -6.582 -16.214 -0.938 1.00 0.00 H ATOM 2422 HA SER A 152 -5.196 -18.516 -2.277 1.00 0.00 H ATOM 2423 1HB SER A 152 -7.743 -17.427 -2.625 1.00 0.00 H ATOM 2424 2HB SER A 152 -6.806 -16.721 -3.937 1.00 0.00 H ATOM 2425 HG SER A 152 -6.216 -18.793 -4.574 1.00 0.00 H ATOM 2426 N ILE A 153 -4.382 -15.466 -2.155 1.00 0.00 N ATOM 2427 CA ILE A 153 -3.409 -14.436 -2.597 1.00 0.00 C ATOM 2428 C ILE A 153 -2.364 -14.206 -1.507 1.00 0.00 C ATOM 2429 O ILE A 153 -1.196 -14.014 -1.780 1.00 0.00 O ATOM 2430 CB ILE A 153 -4.259 -13.186 -2.792 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -5.357 -13.476 -3.815 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -3.381 -12.034 -3.290 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -6.078 -12.176 -4.172 1.00 0.00 C ATOM 2434 H ILE A 153 -4.872 -15.340 -1.317 1.00 0.00 H ATOM 2435 HA ILE A 153 -2.943 -14.720 -3.527 1.00 0.00 H ATOM 2436 HB ILE A 153 -4.713 -12.918 -1.849 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -4.916 -13.902 -4.705 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -6.064 -14.174 -3.392 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -3.616 -11.820 -4.322 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -2.341 -12.314 -3.208 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -3.565 -11.155 -2.689 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -7.140 -12.299 -4.014 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -5.894 -11.934 -5.208 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -5.712 -11.377 -3.544 1.00 0.00 H ATOM 2445 N ALA A 154 -2.781 -14.224 -0.270 1.00 0.00 N ATOM 2446 CA ALA A 154 -1.816 -14.003 0.844 1.00 0.00 C ATOM 2447 C ALA A 154 -1.356 -15.342 1.427 1.00 0.00 C ATOM 2448 O ALA A 154 -2.117 -16.283 1.531 1.00 0.00 O ATOM 2449 CB ALA A 154 -2.592 -13.202 1.891 1.00 0.00 C ATOM 2450 H ALA A 154 -3.730 -14.379 -0.077 1.00 0.00 H ATOM 2451 HA ALA A 154 -0.970 -13.432 0.498 1.00 0.00 H ATOM 2452 1HB ALA A 154 -3.635 -13.149 1.609 1.00 0.00 H ATOM 2453 2HB ALA A 154 -2.185 -12.205 1.955 1.00 0.00 H ATOM 2454 3HB ALA A 154 -2.504 -13.688 2.852 1.00 0.00 H ATOM 2455 N SER A 155 -0.113 -15.427 1.813 1.00 0.00 N ATOM 2456 CA SER A 155 0.409 -16.696 2.399 1.00 0.00 C ATOM 2457 C SER A 155 -0.272 -16.966 3.747 1.00 0.00 C ATOM 2458 O SER A 155 -1.153 -16.230 4.147 1.00 0.00 O ATOM 2459 CB SER A 155 1.908 -16.451 2.593 1.00 0.00 C ATOM 2460 OG SER A 155 2.267 -15.203 2.013 1.00 0.00 O ATOM 2461 H SER A 155 0.480 -14.652 1.723 1.00 0.00 H ATOM 2462 HA SER A 155 0.253 -17.521 1.721 1.00 0.00 H ATOM 2463 1HB SER A 155 2.137 -16.428 3.646 1.00 0.00 H ATOM 2464 2HB SER A 155 2.465 -17.251 2.125 1.00 0.00 H ATOM 2465 HG SER A 155 2.353 -15.329 1.065 1.00 0.00 H ATOM 2466 N PRO A 156 0.161 -18.009 4.412 1.00 0.00 N ATOM 2467 CA PRO A 156 -0.422 -18.359 5.731 1.00 0.00 C ATOM 2468 C PRO A 156 0.004 -17.334 6.786 1.00 0.00 C ATOM 2469 O PRO A 156 0.837 -16.486 6.535 1.00 0.00 O ATOM 2470 CB PRO A 156 0.166 -19.733 6.033 1.00 0.00 C ATOM 2471 CG PRO A 156 1.432 -19.792 5.242 1.00 0.00 C ATOM 2472 CD PRO A 156 1.216 -18.948 4.011 1.00 0.00 C ATOM 2473 HA PRO A 156 -1.497 -18.420 5.669 1.00 0.00 H ATOM 2474 1HB PRO A 156 0.374 -19.826 7.091 1.00 0.00 H ATOM 2475 2HB PRO A 156 -0.508 -20.512 5.711 1.00 0.00 H ATOM 2476 1HG PRO A 156 2.250 -19.394 5.828 1.00 0.00 H ATOM 2477 2HG PRO A 156 1.641 -20.810 4.955 1.00 0.00 H ATOM 2478 1HD PRO A 156 2.125 -18.424 3.754 1.00 0.00 H ATOM 2479 2HD PRO A 156 0.880 -19.558 3.187 1.00 0.00 H ATOM 2480 N SER A 157 -0.564 -17.398 7.959 1.00 0.00 N ATOM 2481 CA SER A 157 -0.189 -16.416 9.018 1.00 0.00 C ATOM 2482 C SER A 157 -0.672 -15.019 8.615 1.00 0.00 C ATOM 2483 O SER A 157 -1.479 -14.411 9.290 1.00 0.00 O ATOM 2484 CB SER A 157 1.340 -16.465 9.091 1.00 0.00 C ATOM 2485 OG SER A 157 1.871 -15.182 8.785 1.00 0.00 O ATOM 2486 H SER A 157 -1.238 -18.087 8.142 1.00 0.00 H ATOM 2487 HA SER A 157 -0.616 -16.705 9.967 1.00 0.00 H ATOM 2488 1HB SER A 157 1.647 -16.747 10.084 1.00 0.00 H ATOM 2489 2HB SER A 157 1.709 -17.196 8.383 1.00 0.00 H ATOM 2490 HG SER A 157 1.829 -14.646 9.579 1.00 0.00 H ATOM 2491 N GLN A 158 -0.189 -14.509 7.513 1.00 0.00 N ATOM 2492 CA GLN A 158 -0.626 -13.156 7.062 1.00 0.00 C ATOM 2493 C GLN A 158 -2.148 -13.123 6.900 1.00 0.00 C ATOM 2494 O GLN A 158 -2.769 -12.084 6.997 1.00 0.00 O ATOM 2495 CB GLN A 158 0.063 -12.940 5.713 1.00 0.00 C ATOM 2496 CG GLN A 158 1.577 -12.840 5.919 1.00 0.00 C ATOM 2497 CD GLN A 158 2.296 -13.314 4.654 1.00 0.00 C ATOM 2498 OE1 GLN A 158 1.664 -13.673 3.680 1.00 0.00 O ATOM 2499 NE2 GLN A 158 3.600 -13.329 4.626 1.00 0.00 N ATOM 2500 H GLN A 158 0.457 -15.019 6.979 1.00 0.00 H ATOM 2501 HA GLN A 158 -0.305 -12.403 7.764 1.00 0.00 H ATOM 2502 1HB GLN A 158 -0.157 -13.772 5.059 1.00 0.00 H ATOM 2503 2HB GLN A 158 -0.299 -12.027 5.266 1.00 0.00 H ATOM 2504 1HG GLN A 158 1.844 -11.812 6.122 1.00 0.00 H ATOM 2505 2HG GLN A 158 1.869 -13.460 6.751 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 4.110 -13.038 5.409 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 4.069 -13.633 3.821 1.00 0.00 H ATOM 2508 N CYS A 159 -2.753 -14.254 6.655 1.00 0.00 N ATOM 2509 CA CYS A 159 -4.235 -14.284 6.488 1.00 0.00 C ATOM 2510 C CYS A 159 -4.925 -14.020 7.830 1.00 0.00 C ATOM 2511 O CYS A 159 -5.940 -13.358 7.893 1.00 0.00 O ATOM 2512 CB CYS A 159 -4.554 -15.692 5.983 1.00 0.00 C ATOM 2513 SG CYS A 159 -4.283 -16.892 7.310 1.00 0.00 S ATOM 2514 H CYS A 159 -2.235 -15.082 6.579 1.00 0.00 H ATOM 2515 HA CYS A 159 -4.544 -13.554 5.758 1.00 0.00 H ATOM 2516 1HB CYS A 159 -5.585 -15.734 5.667 1.00 0.00 H ATOM 2517 2HB CYS A 159 -3.912 -15.928 5.148 1.00 0.00 H ATOM 2518 HG CYS A 159 -4.921 -17.602 7.204 1.00 0.00 H ATOM 2519 N GLU A 160 -4.383 -14.525 8.906 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.022 -14.283 10.232 1.00 0.00 C ATOM 2521 C GLU A 160 -4.931 -12.790 10.567 1.00 0.00 C ATOM 2522 O GLU A 160 -5.904 -12.168 10.943 1.00 0.00 O ATOM 2523 CB GLU A 160 -4.234 -15.158 11.230 1.00 0.00 C ATOM 2524 CG GLU A 160 -3.224 -14.319 12.027 1.00 0.00 C ATOM 2525 CD GLU A 160 -2.634 -15.167 13.157 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -1.737 -14.682 13.827 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -3.090 -16.285 13.334 1.00 0.00 O ATOM 2528 H GLU A 160 -3.560 -15.053 8.842 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.057 -14.593 10.208 1.00 0.00 H ATOM 2530 1HB GLU A 160 -4.927 -15.624 11.914 1.00 0.00 H ATOM 2531 2HB GLU A 160 -3.705 -15.926 10.685 1.00 0.00 H ATOM 2532 1HG GLU A 160 -2.432 -13.989 11.372 1.00 0.00 H ATOM 2533 2HG GLU A 160 -3.724 -13.460 12.450 1.00 0.00 H ATOM 2534 N HIS A 161 -3.772 -12.210 10.412 1.00 0.00 N ATOM 2535 CA HIS A 161 -3.630 -10.757 10.701 1.00 0.00 C ATOM 2536 C HIS A 161 -4.669 -9.980 9.896 1.00 0.00 C ATOM 2537 O HIS A 161 -5.155 -8.948 10.314 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.217 -10.396 10.244 1.00 0.00 C ATOM 2539 CG HIS A 161 -1.564 -9.524 11.279 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -0.225 -9.650 11.611 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -2.053 -8.513 12.068 1.00 0.00 C ATOM 2542 CE1 HIS A 161 0.045 -8.737 12.563 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -1.036 -8.018 12.878 1.00 0.00 N ATOM 2544 H HIS A 161 -3.003 -12.725 10.094 1.00 0.00 H ATOM 2545 HA HIS A 161 -3.742 -10.565 11.757 1.00 0.00 H ATOM 2546 1HB HIS A 161 -1.639 -11.299 10.117 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.268 -9.865 9.305 1.00 0.00 H ATOM 2548 HD1 HIS A 161 0.411 -10.287 11.222 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -3.073 -8.155 12.060 1.00 0.00 H ATOM 2550 HE1 HIS A 161 1.014 -8.604 13.018 1.00 0.00 H ATOM 2551 N LEU A 162 -5.022 -10.481 8.743 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.034 -9.793 7.906 1.00 0.00 C ATOM 2553 C LEU A 162 -7.425 -10.043 8.490 1.00 0.00 C ATOM 2554 O LEU A 162 -8.293 -9.193 8.450 1.00 0.00 O ATOM 2555 CB LEU A 162 -5.897 -10.442 6.531 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.087 -9.530 5.608 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -4.200 -10.383 4.701 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.042 -8.697 4.750 1.00 0.00 C ATOM 2559 H LEU A 162 -4.624 -11.318 8.429 1.00 0.00 H ATOM 2560 HA LEU A 162 -5.827 -8.737 7.846 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.390 -11.390 6.633 1.00 0.00 H ATOM 2562 2HB LEU A 162 -6.874 -10.602 6.112 1.00 0.00 H ATOM 2563 HG LEU A 162 -4.468 -8.874 6.203 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -4.713 -10.573 3.770 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -3.983 -11.322 5.190 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -3.278 -9.859 4.503 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -6.149 -9.158 3.779 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -5.645 -7.699 4.633 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -7.007 -8.646 5.232 1.00 0.00 H ATOM 2570 N ARG A 163 -7.638 -11.207 9.046 1.00 0.00 N ATOM 2571 CA ARG A 163 -8.963 -11.517 9.647 1.00 0.00 C ATOM 2572 C ARG A 163 -9.289 -10.479 10.723 1.00 0.00 C ATOM 2573 O ARG A 163 -10.328 -9.851 10.698 1.00 0.00 O ATOM 2574 CB ARG A 163 -8.799 -12.911 10.257 1.00 0.00 C ATOM 2575 CG ARG A 163 -9.191 -13.965 9.219 1.00 0.00 C ATOM 2576 CD ARG A 163 -9.076 -15.360 9.837 1.00 0.00 C ATOM 2577 NE ARG A 163 -10.389 -15.599 10.498 1.00 0.00 N ATOM 2578 CZ ARG A 163 -10.430 -16.031 11.730 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -9.419 -16.697 12.220 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -11.482 -15.804 12.468 1.00 0.00 N ATOM 2581 H ARG A 163 -6.920 -11.874 9.075 1.00 0.00 H ATOM 2582 HA ARG A 163 -9.729 -11.531 8.889 1.00 0.00 H ATOM 2583 1HB ARG A 163 -7.768 -13.058 10.547 1.00 0.00 H ATOM 2584 2HB ARG A 163 -9.434 -13.006 11.122 1.00 0.00 H ATOM 2585 1HG ARG A 163 -10.209 -13.794 8.900 1.00 0.00 H ATOM 2586 2HG ARG A 163 -8.532 -13.896 8.368 1.00 0.00 H ATOM 2587 1HD ARG A 163 -8.901 -16.097 9.065 1.00 0.00 H ATOM 2588 2HD ARG A 163 -8.284 -15.382 10.568 1.00 0.00 H ATOM 2589 HE ARG A 163 -11.223 -15.433 10.011 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -8.615 -16.875 11.653 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -9.448 -17.028 13.165 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -12.258 -15.297 12.090 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -11.512 -16.134 13.411 1.00 0.00 H ATOM 2594 N LEU A 164 -8.400 -10.280 11.660 1.00 0.00 N ATOM 2595 CA LEU A 164 -8.644 -9.276 12.718 1.00 0.00 C ATOM 2596 C LEU A 164 -8.809 -7.892 12.085 1.00 0.00 C ATOM 2597 O LEU A 164 -9.549 -7.059 12.568 1.00 0.00 O ATOM 2598 CB LEU A 164 -7.384 -9.341 13.567 1.00 0.00 C ATOM 2599 CG LEU A 164 -7.331 -10.682 14.299 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -6.111 -11.471 13.828 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -7.228 -10.433 15.802 1.00 0.00 C ATOM 2602 H LEU A 164 -7.562 -10.780 11.665 1.00 0.00 H ATOM 2603 HA LEU A 164 -9.508 -9.539 13.306 1.00 0.00 H ATOM 2604 1HB LEU A 164 -6.515 -9.244 12.932 1.00 0.00 H ATOM 2605 2HB LEU A 164 -7.394 -8.546 14.280 1.00 0.00 H ATOM 2606 HG LEU A 164 -8.229 -11.244 14.085 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -5.356 -10.788 13.466 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -6.400 -12.142 13.033 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -5.711 -12.043 14.653 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -7.819 -11.167 16.328 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -7.596 -9.444 16.028 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -6.196 -10.514 16.110 1.00 0.00 H ATOM 2613 N PHE A 165 -8.126 -7.651 10.999 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.240 -6.333 10.319 1.00 0.00 C ATOM 2615 C PHE A 165 -9.712 -5.995 10.077 1.00 0.00 C ATOM 2616 O PHE A 165 -10.173 -4.916 10.388 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.509 -6.525 8.989 1.00 0.00 C ATOM 2618 CG PHE A 165 -7.086 -5.185 8.447 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -7.651 -4.701 7.263 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -6.127 -4.430 9.128 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -7.255 -3.456 6.757 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -5.730 -3.185 8.624 1.00 0.00 C ATOM 2623 CZ PHE A 165 -6.295 -2.698 7.437 1.00 0.00 C ATOM 2624 H PHE A 165 -7.540 -8.340 10.625 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.761 -5.561 10.899 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.636 -7.143 9.146 1.00 0.00 H ATOM 2627 2HB PHE A 165 -8.169 -7.007 8.283 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -8.393 -5.286 6.740 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -5.695 -4.809 10.043 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -7.689 -3.082 5.841 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -4.989 -2.600 9.149 1.00 0.00 H ATOM 2632 HZ PHE A 165 -5.989 -1.738 7.046 1.00 0.00 H ATOM 2633 N TYR A 166 -10.452 -6.915 9.523 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.896 -6.656 9.258 1.00 0.00 C ATOM 2635 C TYR A 166 -12.645 -6.403 10.573 1.00 0.00 C ATOM 2636 O TYR A 166 -13.380 -5.445 10.704 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.413 -7.934 8.595 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.584 -8.248 7.370 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -10.914 -9.473 7.276 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.491 -7.316 6.330 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -10.150 -9.766 6.138 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.726 -7.609 5.195 1.00 0.00 C ATOM 2643 CZ TYR A 166 -10.056 -8.835 5.099 1.00 0.00 C ATOM 2644 OH TYR A 166 -9.304 -9.124 3.978 1.00 0.00 O ATOM 2645 H TYR A 166 -10.057 -7.779 9.279 1.00 0.00 H ATOM 2646 HA TYR A 166 -12.013 -5.820 8.588 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.345 -8.753 9.295 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.444 -7.795 8.304 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -10.985 -10.192 8.078 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -12.007 -6.371 6.404 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -9.632 -10.712 6.064 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.655 -6.890 4.391 1.00 0.00 H ATOM 2653 HH TYR A 166 -8.822 -8.333 3.732 1.00 0.00 H ATOM 2654 N GLN A 167 -12.471 -7.262 11.540 1.00 0.00 N ATOM 2655 CA GLN A 167 -13.182 -7.079 12.840 1.00 0.00 C ATOM 2656 C GLN A 167 -12.844 -5.720 13.460 1.00 0.00 C ATOM 2657 O GLN A 167 -13.705 -5.033 13.972 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.674 -8.211 13.735 1.00 0.00 C ATOM 2659 CG GLN A 167 -12.804 -9.547 12.999 1.00 0.00 C ATOM 2660 CD GLN A 167 -13.875 -10.403 13.681 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -13.926 -10.482 14.892 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -14.739 -11.050 12.946 1.00 0.00 N ATOM 2663 H GLN A 167 -11.881 -8.034 11.410 1.00 0.00 H ATOM 2664 HA GLN A 167 -14.248 -7.173 12.701 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.638 -8.036 13.984 1.00 0.00 H ATOM 2666 2HB GLN A 167 -13.261 -8.244 14.642 1.00 0.00 H ATOM 2667 1HG GLN A 167 -13.085 -9.367 11.972 1.00 0.00 H ATOM 2668 2HG GLN A 167 -11.859 -10.070 13.028 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -14.699 -10.985 11.969 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -15.429 -11.601 13.374 1.00 0.00 H ATOM 2671 N ARG A 168 -11.598 -5.331 13.431 1.00 0.00 N ATOM 2672 CA ARG A 168 -11.216 -4.020 14.034 1.00 0.00 C ATOM 2673 C ARG A 168 -11.720 -2.862 13.167 1.00 0.00 C ATOM 2674 O ARG A 168 -12.220 -1.874 13.667 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.688 -4.032 14.079 1.00 0.00 C ATOM 2676 CG ARG A 168 -9.220 -4.596 15.424 1.00 0.00 C ATOM 2677 CD ARG A 168 -9.609 -6.074 15.520 1.00 0.00 C ATOM 2678 NE ARG A 168 -10.684 -6.120 16.551 1.00 0.00 N ATOM 2679 CZ ARG A 168 -10.874 -7.206 17.249 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -10.401 -8.347 16.826 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -11.534 -7.149 18.373 1.00 0.00 N ATOM 2682 H ARG A 168 -10.914 -5.900 13.022 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.611 -3.938 15.033 1.00 0.00 H ATOM 2684 1HB ARG A 168 -9.307 -4.648 13.277 1.00 0.00 H ATOM 2685 2HB ARG A 168 -9.317 -3.024 13.967 1.00 0.00 H ATOM 2686 1HG ARG A 168 -8.146 -4.500 15.503 1.00 0.00 H ATOM 2687 2HG ARG A 168 -9.690 -4.049 16.228 1.00 0.00 H ATOM 2688 1HD ARG A 168 -9.981 -6.427 14.569 1.00 0.00 H ATOM 2689 2HD ARG A 168 -8.766 -6.666 15.840 1.00 0.00 H ATOM 2690 HE ARG A 168 -11.250 -5.335 16.704 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -9.892 -8.389 15.966 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -10.548 -9.179 17.361 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -11.893 -6.274 18.699 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -11.682 -7.980 18.908 1.00 0.00 H ATOM 2695 N ALA A 169 -11.589 -2.970 11.874 1.00 0.00 N ATOM 2696 CA ALA A 169 -12.056 -1.867 10.984 1.00 0.00 C ATOM 2697 C ALA A 169 -13.572 -1.683 11.101 1.00 0.00 C ATOM 2698 O ALA A 169 -14.077 -0.581 11.031 1.00 0.00 O ATOM 2699 CB ALA A 169 -11.671 -2.306 9.571 1.00 0.00 C ATOM 2700 H ALA A 169 -11.181 -3.772 11.489 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.550 -0.948 11.232 1.00 0.00 H ATOM 2702 1HB ALA A 169 -12.047 -3.301 9.386 1.00 0.00 H ATOM 2703 2HB ALA A 169 -10.595 -2.303 9.475 1.00 0.00 H ATOM 2704 3HB ALA A 169 -12.098 -1.620 8.853 1.00 0.00 H ATOM 2705 N PHE A 170 -14.301 -2.751 11.277 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.783 -2.622 11.397 1.00 0.00 C ATOM 2707 C PHE A 170 -16.147 -1.789 12.629 1.00 0.00 C ATOM 2708 O PHE A 170 -17.246 -1.283 12.743 1.00 0.00 O ATOM 2709 CB PHE A 170 -16.295 -4.056 11.545 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.885 -4.512 10.232 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -18.269 -4.693 10.110 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -16.049 -4.750 9.137 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -18.814 -5.113 8.891 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -16.593 -5.171 7.918 1.00 0.00 C ATOM 2715 CZ PHE A 170 -17.976 -5.351 7.794 1.00 0.00 C ATOM 2716 H PHE A 170 -13.877 -3.632 11.331 1.00 0.00 H ATOM 2717 HA PHE A 170 -16.194 -2.176 10.505 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.476 -4.706 11.819 1.00 0.00 H ATOM 2719 2HB PHE A 170 -17.054 -4.090 12.312 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -18.916 -4.509 10.956 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -14.982 -4.611 9.233 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -19.881 -5.252 8.795 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -15.946 -5.354 7.073 1.00 0.00 H ATOM 2724 HZ PHE A 170 -18.396 -5.674 6.854 1.00 0.00 H ATOM 2725 N LYS A 171 -15.236 -1.645 13.553 1.00 0.00 N ATOM 2726 CA LYS A 171 -15.534 -0.848 14.778 1.00 0.00 C ATOM 2727 C LYS A 171 -14.661 0.410 14.827 1.00 0.00 C ATOM 2728 O LYS A 171 -15.103 1.467 15.235 1.00 0.00 O ATOM 2729 CB LYS A 171 -15.197 -1.781 15.940 1.00 0.00 C ATOM 2730 CG LYS A 171 -15.906 -3.121 15.733 1.00 0.00 C ATOM 2731 CD LYS A 171 -17.416 -2.889 15.639 1.00 0.00 C ATOM 2732 CE LYS A 171 -18.125 -3.697 16.727 1.00 0.00 C ATOM 2733 NZ LYS A 171 -18.100 -5.104 16.238 1.00 0.00 N ATOM 2734 H LYS A 171 -14.357 -2.065 13.443 1.00 0.00 H ATOM 2735 HA LYS A 171 -16.580 -0.585 14.811 1.00 0.00 H ATOM 2736 1HB LYS A 171 -14.128 -1.939 15.976 1.00 0.00 H ATOM 2737 2HB LYS A 171 -15.529 -1.340 16.866 1.00 0.00 H ATOM 2738 1HG LYS A 171 -15.554 -3.576 14.817 1.00 0.00 H ATOM 2739 2HG LYS A 171 -15.694 -3.775 16.565 1.00 0.00 H ATOM 2740 1HD LYS A 171 -17.627 -1.838 15.773 1.00 0.00 H ATOM 2741 2HD LYS A 171 -17.769 -3.208 14.670 1.00 0.00 H ATOM 2742 1HE LYS A 171 -17.591 -3.612 17.664 1.00 0.00 H ATOM 2743 2HE LYS A 171 -19.143 -3.363 16.840 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -18.627 -5.170 15.344 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -18.539 -5.725 16.948 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -17.116 -5.399 16.080 1.00 0.00 H ATOM 2747 N ARG A 172 -13.425 0.308 14.420 1.00 0.00 N ATOM 2748 CA ARG A 172 -12.528 1.501 14.450 1.00 0.00 C ATOM 2749 C ARG A 172 -12.911 2.488 13.342 1.00 0.00 C ATOM 2750 O ARG A 172 -12.799 3.687 13.505 1.00 0.00 O ATOM 2751 CB ARG A 172 -11.120 0.952 14.218 1.00 0.00 C ATOM 2752 CG ARG A 172 -10.273 1.173 15.473 1.00 0.00 C ATOM 2753 CD ARG A 172 -9.743 -0.172 15.974 1.00 0.00 C ATOM 2754 NE ARG A 172 -10.491 -0.437 17.233 1.00 0.00 N ATOM 2755 CZ ARG A 172 -9.842 -0.668 18.343 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -9.420 -1.873 18.611 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -9.616 0.306 19.182 1.00 0.00 N ATOM 2758 H ARG A 172 -13.085 -0.553 14.098 1.00 0.00 H ATOM 2759 HA ARG A 172 -12.579 1.983 15.416 1.00 0.00 H ATOM 2760 1HB ARG A 172 -11.176 -0.104 14.002 1.00 0.00 H ATOM 2761 2HB ARG A 172 -10.665 1.466 13.385 1.00 0.00 H ATOM 2762 1HG ARG A 172 -9.444 1.823 15.237 1.00 0.00 H ATOM 2763 2HG ARG A 172 -10.880 1.627 16.242 1.00 0.00 H ATOM 2764 1HD ARG A 172 -9.939 -0.947 15.246 1.00 0.00 H ATOM 2765 2HD ARG A 172 -8.685 -0.107 16.179 1.00 0.00 H ATOM 2766 HE ARG A 172 -11.471 -0.439 17.230 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -9.594 -2.619 17.967 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -8.924 -2.053 19.461 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -9.939 1.229 18.975 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -9.120 0.129 20.031 1.00 0.00 H ATOM 2771 N ILE A 173 -13.360 2.002 12.218 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.740 2.928 11.112 1.00 0.00 C ATOM 2773 C ILE A 173 -14.775 3.946 11.604 1.00 0.00 C ATOM 2774 O ILE A 173 -14.964 4.987 11.008 1.00 0.00 O ATOM 2775 CB ILE A 173 -14.343 2.039 10.024 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -13.222 1.280 9.311 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -15.093 2.910 9.012 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -13.826 0.250 8.356 1.00 0.00 C ATOM 2779 H ILE A 173 -13.444 1.032 12.098 1.00 0.00 H ATOM 2780 HA ILE A 173 -12.868 3.435 10.730 1.00 0.00 H ATOM 2781 HB ILE A 173 -15.030 1.335 10.472 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.615 1.979 8.752 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -12.608 0.775 10.042 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -15.900 3.425 9.511 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -15.495 2.286 8.228 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -14.414 3.632 8.584 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -13.074 -0.066 7.647 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -14.656 0.693 7.826 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -14.171 -0.605 8.919 1.00 0.00 H ATOM 2790 N GLY A 174 -15.443 3.655 12.688 1.00 0.00 N ATOM 2791 CA GLY A 174 -16.459 4.613 13.211 1.00 0.00 C ATOM 2792 C GLY A 174 -17.862 4.046 12.990 1.00 0.00 C ATOM 2793 O GLY A 174 -18.400 4.101 11.901 1.00 0.00 O ATOM 2794 H GLY A 174 -15.275 2.812 13.158 1.00 0.00 H ATOM 2795 1HA GLY A 174 -16.294 4.771 14.267 1.00 0.00 H ATOM 2796 2HA GLY A 174 -16.369 5.552 12.688 1.00 0.00 H ATOM 2797 N GLU A 175 -18.463 3.506 14.015 1.00 0.00 N ATOM 2798 CA GLU A 175 -19.835 2.943 13.862 1.00 0.00 C ATOM 2799 C GLU A 175 -20.724 3.934 13.103 1.00 0.00 C ATOM 2800 O GLU A 175 -21.500 3.557 12.248 1.00 0.00 O ATOM 2801 CB GLU A 175 -20.345 2.744 15.291 1.00 0.00 C ATOM 2802 CG GLU A 175 -20.136 1.287 15.712 1.00 0.00 C ATOM 2803 CD GLU A 175 -20.792 1.051 17.073 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -22.007 1.136 17.146 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -20.069 0.788 18.020 1.00 0.00 O ATOM 2806 H GLU A 175 -18.015 3.475 14.886 1.00 0.00 H ATOM 2807 HA GLU A 175 -19.800 1.995 13.346 1.00 0.00 H ATOM 2808 1HB GLU A 175 -19.800 3.394 15.962 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.398 2.983 15.336 1.00 0.00 H ATOM 2810 1HG GLU A 175 -20.583 0.633 14.977 1.00 0.00 H ATOM 2811 2HG GLU A 175 -19.078 1.081 15.783 1.00 0.00 H ATOM 2812 N SER A 176 -20.612 5.198 13.408 1.00 0.00 N ATOM 2813 CA SER A 176 -21.446 6.211 12.702 1.00 0.00 C ATOM 2814 C SER A 176 -21.107 6.224 11.211 1.00 0.00 C ATOM 2815 O SER A 176 -21.974 6.117 10.365 1.00 0.00 O ATOM 2816 CB SER A 176 -21.075 7.548 13.343 1.00 0.00 C ATOM 2817 OG SER A 176 -22.071 8.512 13.027 1.00 0.00 O ATOM 2818 H SER A 176 -19.977 5.480 14.098 1.00 0.00 H ATOM 2819 HA SER A 176 -22.495 6.009 12.851 1.00 0.00 H ATOM 2820 1HB SER A 176 -21.018 7.434 14.412 1.00 0.00 H ATOM 2821 2HB SER A 176 -20.114 7.871 12.965 1.00 0.00 H ATOM 2822 HG SER A 176 -22.929 8.112 13.181 1.00 0.00 H ATOM 2823 N ALA A 177 -19.852 6.354 10.883 1.00 0.00 N ATOM 2824 CA ALA A 177 -19.458 6.372 9.447 1.00 0.00 C ATOM 2825 C ALA A 177 -20.061 5.163 8.725 1.00 0.00 C ATOM 2826 O ALA A 177 -20.637 5.286 7.661 1.00 0.00 O ATOM 2827 CB ALA A 177 -17.932 6.292 9.455 1.00 0.00 C ATOM 2828 H ALA A 177 -19.169 6.437 11.579 1.00 0.00 H ATOM 2829 HA ALA A 177 -19.777 7.288 8.979 1.00 0.00 H ATOM 2830 1HB ALA A 177 -17.619 5.337 9.062 1.00 0.00 H ATOM 2831 2HB ALA A 177 -17.572 6.399 10.468 1.00 0.00 H ATOM 2832 3HB ALA A 177 -17.525 7.085 8.843 1.00 0.00 H ATOM 2833 N ILE A 178 -19.938 3.996 9.298 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.512 2.787 8.644 1.00 0.00 C ATOM 2835 C ILE A 178 -22.015 2.978 8.429 1.00 0.00 C ATOM 2836 O ILE A 178 -22.593 2.442 7.503 1.00 0.00 O ATOM 2837 CB ILE A 178 -20.250 1.638 9.619 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -18.747 1.541 9.898 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -20.740 0.327 9.004 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -18.447 0.235 10.639 1.00 0.00 C ATOM 2841 H ILE A 178 -19.475 3.917 10.158 1.00 0.00 H ATOM 2842 HA ILE A 178 -20.017 2.594 7.705 1.00 0.00 H ATOM 2843 HB ILE A 178 -20.779 1.823 10.544 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -18.206 1.558 8.963 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -18.438 2.377 10.508 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -21.163 -0.299 9.775 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -19.909 -0.185 8.541 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -21.493 0.537 8.259 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -17.610 0.383 11.305 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -18.205 -0.539 9.924 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -19.313 -0.062 11.211 1.00 0.00 H ATOM 2852 N SER A 179 -22.647 3.746 9.273 1.00 0.00 N ATOM 2853 CA SER A 179 -24.110 3.983 9.115 1.00 0.00 C ATOM 2854 C SER A 179 -24.355 4.900 7.915 1.00 0.00 C ATOM 2855 O SER A 179 -25.429 4.927 7.349 1.00 0.00 O ATOM 2856 CB SER A 179 -24.545 4.665 10.410 1.00 0.00 C ATOM 2857 OG SER A 179 -23.727 4.208 11.479 1.00 0.00 O ATOM 2858 H SER A 179 -22.158 4.173 10.008 1.00 0.00 H ATOM 2859 HA SER A 179 -24.634 3.049 8.992 1.00 0.00 H ATOM 2860 1HB SER A 179 -24.437 5.732 10.313 1.00 0.00 H ATOM 2861 2HB SER A 179 -25.583 4.428 10.610 1.00 0.00 H ATOM 2862 HG SER A 179 -24.239 3.584 12.000 1.00 0.00 H ATOM 2863 N ARG A 180 -23.366 5.659 7.532 1.00 0.00 N ATOM 2864 CA ARG A 180 -23.520 6.578 6.386 1.00 0.00 C ATOM 2865 C ARG A 180 -23.471 5.805 5.062 1.00 0.00 C ATOM 2866 O ARG A 180 -24.186 6.113 4.129 1.00 0.00 O ATOM 2867 CB ARG A 180 -22.321 7.509 6.523 1.00 0.00 C ATOM 2868 CG ARG A 180 -22.157 7.951 7.985 1.00 0.00 C ATOM 2869 CD ARG A 180 -23.531 8.222 8.611 1.00 0.00 C ATOM 2870 NE ARG A 180 -23.260 9.132 9.760 1.00 0.00 N ATOM 2871 CZ ARG A 180 -24.233 9.822 10.291 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -25.099 9.236 11.072 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -24.341 11.099 10.040 1.00 0.00 N ATOM 2874 H ARG A 180 -22.511 5.638 8.006 1.00 0.00 H ATOM 2875 HA ARG A 180 -24.436 7.140 6.467 1.00 0.00 H ATOM 2876 1HB ARG A 180 -21.430 6.991 6.210 1.00 0.00 H ATOM 2877 2HB ARG A 180 -22.470 8.367 5.909 1.00 0.00 H ATOM 2878 1HG ARG A 180 -21.654 7.172 8.540 1.00 0.00 H ATOM 2879 2HG ARG A 180 -21.566 8.845 8.021 1.00 0.00 H ATOM 2880 1HD ARG A 180 -24.181 8.703 7.891 1.00 0.00 H ATOM 2881 2HD ARG A 180 -23.972 7.303 8.962 1.00 0.00 H ATOM 2882 HE ARG A 180 -22.352 9.210 10.119 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -25.019 8.257 11.263 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -25.843 9.765 11.482 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -23.680 11.547 9.439 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -25.084 11.628 10.450 1.00 0.00 H ATOM 2887 N TYR A 181 -22.655 4.786 4.980 1.00 0.00 N ATOM 2888 CA TYR A 181 -22.590 3.981 3.727 1.00 0.00 C ATOM 2889 C TYR A 181 -22.729 2.516 4.104 1.00 0.00 C ATOM 2890 O TYR A 181 -22.043 1.657 3.587 1.00 0.00 O ATOM 2891 CB TYR A 181 -21.208 4.241 3.116 1.00 0.00 C ATOM 2892 CG TYR A 181 -20.845 5.700 3.242 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -21.095 6.581 2.183 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -20.247 6.170 4.416 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -20.748 7.933 2.301 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -19.903 7.521 4.536 1.00 0.00 C ATOM 2897 CZ TYR A 181 -20.153 8.404 3.477 1.00 0.00 C ATOM 2898 OH TYR A 181 -19.809 9.736 3.593 1.00 0.00 O ATOM 2899 H TYR A 181 -22.100 4.530 5.753 1.00 0.00 H ATOM 2900 HA TYR A 181 -23.369 4.277 3.042 1.00 0.00 H ATOM 2901 1HB TYR A 181 -20.472 3.643 3.632 1.00 0.00 H ATOM 2902 2HB TYR A 181 -21.224 3.966 2.071 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -21.556 6.219 1.276 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -20.056 5.490 5.234 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -20.940 8.613 1.484 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -19.447 7.882 5.446 1.00 0.00 H ATOM 2907 HH TYR A 181 -19.088 9.910 2.984 1.00 0.00 H ATOM 2908 N PHE A 182 -23.592 2.231 5.034 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.762 0.846 5.489 1.00 0.00 C ATOM 2910 C PHE A 182 -23.933 -0.119 4.308 1.00 0.00 C ATOM 2911 O PHE A 182 -23.263 -1.130 4.217 1.00 0.00 O ATOM 2912 CB PHE A 182 -25.018 0.879 6.362 1.00 0.00 C ATOM 2913 CG PHE A 182 -26.210 1.382 5.579 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -27.083 0.465 4.979 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -26.448 2.756 5.455 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -28.190 0.923 4.254 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -27.555 3.213 4.730 1.00 0.00 C ATOM 2918 CZ PHE A 182 -28.426 2.296 4.129 1.00 0.00 C ATOM 2919 H PHE A 182 -24.112 2.937 5.456 1.00 0.00 H ATOM 2920 HA PHE A 182 -22.913 0.568 6.090 1.00 0.00 H ATOM 2921 1HB PHE A 182 -25.222 -0.108 6.697 1.00 0.00 H ATOM 2922 2HB PHE A 182 -24.850 1.522 7.214 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -26.902 -0.595 5.075 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -25.781 3.465 5.918 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -28.863 0.215 3.792 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -27.737 4.273 4.633 1.00 0.00 H ATOM 2927 HZ PHE A 182 -29.279 2.650 3.570 1.00 0.00 H ATOM 2928 N GLU A 183 -24.834 0.178 3.414 1.00 0.00 N ATOM 2929 CA GLU A 183 -25.066 -0.730 2.243 1.00 0.00 C ATOM 2930 C GLU A 183 -23.858 -0.735 1.299 1.00 0.00 C ATOM 2931 O GLU A 183 -23.515 -1.748 0.724 1.00 0.00 O ATOM 2932 CB GLU A 183 -26.299 -0.183 1.515 1.00 0.00 C ATOM 2933 CG GLU A 183 -26.284 1.346 1.502 1.00 0.00 C ATOM 2934 CD GLU A 183 -27.089 1.857 0.307 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -27.261 3.062 0.205 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -27.521 1.037 -0.485 1.00 0.00 O ATOM 2937 H GLU A 183 -25.363 0.988 3.521 1.00 0.00 H ATOM 2938 HA GLU A 183 -25.270 -1.727 2.589 1.00 0.00 H ATOM 2939 1HB GLU A 183 -26.297 -0.543 0.497 1.00 0.00 H ATOM 2940 2HB GLU A 183 -27.192 -0.527 2.013 1.00 0.00 H ATOM 2941 1HG GLU A 183 -26.721 1.713 2.419 1.00 0.00 H ATOM 2942 2HG GLU A 183 -25.268 1.693 1.425 1.00 0.00 H ATOM 2943 N GLU A 184 -23.219 0.386 1.127 1.00 0.00 N ATOM 2944 CA GLU A 184 -22.043 0.442 0.210 1.00 0.00 C ATOM 2945 C GLU A 184 -20.841 -0.277 0.831 1.00 0.00 C ATOM 2946 O GLU A 184 -19.967 -0.759 0.137 1.00 0.00 O ATOM 2947 CB GLU A 184 -21.746 1.933 0.041 1.00 0.00 C ATOM 2948 CG GLU A 184 -22.869 2.588 -0.768 1.00 0.00 C ATOM 2949 CD GLU A 184 -22.287 3.699 -1.644 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -23.052 4.545 -2.081 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -21.088 3.688 -1.863 1.00 0.00 O ATOM 2952 H GLU A 184 -23.517 1.193 1.593 1.00 0.00 H ATOM 2953 HA GLU A 184 -22.290 0.006 -0.744 1.00 0.00 H ATOM 2954 1HB GLU A 184 -21.682 2.400 1.013 1.00 0.00 H ATOM 2955 2HB GLU A 184 -20.809 2.057 -0.481 1.00 0.00 H ATOM 2956 1HG GLU A 184 -23.340 1.845 -1.394 1.00 0.00 H ATOM 2957 2HG GLU A 184 -23.599 3.009 -0.094 1.00 0.00 H ATOM 2958 N TYR A 185 -20.783 -0.343 2.132 1.00 0.00 N ATOM 2959 CA TYR A 185 -19.632 -1.021 2.796 1.00 0.00 C ATOM 2960 C TYR A 185 -19.857 -2.536 2.885 1.00 0.00 C ATOM 2961 O TYR A 185 -18.920 -3.309 2.934 1.00 0.00 O ATOM 2962 CB TYR A 185 -19.578 -0.408 4.194 1.00 0.00 C ATOM 2963 CG TYR A 185 -18.160 0.004 4.507 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -17.247 -0.942 4.989 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.759 1.331 4.315 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -15.932 -0.561 5.278 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -16.444 1.712 4.605 1.00 0.00 C ATOM 2968 CZ TYR A 185 -15.529 0.767 5.086 1.00 0.00 C ATOM 2969 OH TYR A 185 -14.233 1.144 5.371 1.00 0.00 O ATOM 2970 H TYR A 185 -21.494 0.059 2.674 1.00 0.00 H ATOM 2971 HA TYR A 185 -18.717 -0.808 2.268 1.00 0.00 H ATOM 2972 1HB TYR A 185 -20.222 0.457 4.234 1.00 0.00 H ATOM 2973 2HB TYR A 185 -19.908 -1.137 4.920 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -17.558 -1.966 5.135 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -18.464 2.060 3.944 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -15.228 -1.291 5.650 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -16.133 2.737 4.458 1.00 0.00 H ATOM 2978 HH TYR A 185 -13.750 0.362 5.650 1.00 0.00 H ATOM 2979 N ARG A 186 -21.088 -2.969 2.932 1.00 0.00 N ATOM 2980 CA ARG A 186 -21.368 -4.421 3.047 1.00 0.00 C ATOM 2981 C ARG A 186 -21.140 -5.141 1.719 1.00 0.00 C ATOM 2982 O ARG A 186 -21.188 -6.352 1.649 1.00 0.00 O ATOM 2983 CB ARG A 186 -22.839 -4.471 3.431 1.00 0.00 C ATOM 2984 CG ARG A 186 -23.648 -3.679 2.407 1.00 0.00 C ATOM 2985 CD ARG A 186 -25.067 -4.241 2.321 1.00 0.00 C ATOM 2986 NE ARG A 186 -25.524 -4.346 3.732 1.00 0.00 N ATOM 2987 CZ ARG A 186 -26.606 -5.017 4.018 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -26.565 -6.319 4.092 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -27.728 -4.386 4.229 1.00 0.00 N ATOM 2990 H ARG A 186 -21.834 -2.341 2.912 1.00 0.00 H ATOM 2991 HA ARG A 186 -20.771 -4.857 3.818 1.00 0.00 H ATOM 2992 1HB ARG A 186 -23.168 -5.488 3.438 1.00 0.00 H ATOM 2993 2HB ARG A 186 -22.974 -4.036 4.408 1.00 0.00 H ATOM 2994 1HG ARG A 186 -23.684 -2.644 2.705 1.00 0.00 H ATOM 2995 2HG ARG A 186 -23.176 -3.757 1.438 1.00 0.00 H ATOM 2996 1HD ARG A 186 -25.704 -3.566 1.766 1.00 0.00 H ATOM 2997 2HD ARG A 186 -25.060 -5.216 1.862 1.00 0.00 H ATOM 2998 HE ARG A 186 -25.014 -3.911 4.444 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -25.705 -6.802 3.929 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -27.395 -6.833 4.308 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -27.759 -3.388 4.172 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -28.558 -4.900 4.446 1.00 0.00 H ATOM 3003 N ARG A 187 -20.898 -4.407 0.674 1.00 0.00 N ATOM 3004 CA ARG A 187 -20.674 -5.041 -0.661 1.00 0.00 C ATOM 3005 C ARG A 187 -21.652 -6.207 -0.853 1.00 0.00 C ATOM 3006 O ARG A 187 -22.772 -6.023 -1.292 1.00 0.00 O ATOM 3007 CB ARG A 187 -19.230 -5.541 -0.622 1.00 0.00 C ATOM 3008 CG ARG A 187 -18.962 -6.450 -1.827 1.00 0.00 C ATOM 3009 CD ARG A 187 -18.127 -5.693 -2.864 1.00 0.00 C ATOM 3010 NE ARG A 187 -19.089 -5.327 -3.941 1.00 0.00 N ATOM 3011 CZ ARG A 187 -19.124 -6.017 -5.049 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -18.018 -6.277 -5.692 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -20.265 -6.446 -5.515 1.00 0.00 N ATOM 3014 H ARG A 187 -20.865 -3.436 0.768 1.00 0.00 H ATOM 3015 HA ARG A 187 -20.793 -4.314 -1.448 1.00 0.00 H ATOM 3016 1HB ARG A 187 -18.557 -4.695 -0.652 1.00 0.00 H ATOM 3017 2HB ARG A 187 -19.069 -6.095 0.289 1.00 0.00 H ATOM 3018 1HG ARG A 187 -18.424 -7.328 -1.501 1.00 0.00 H ATOM 3019 2HG ARG A 187 -19.899 -6.746 -2.272 1.00 0.00 H ATOM 3020 1HD ARG A 187 -17.695 -4.805 -2.422 1.00 0.00 H ATOM 3021 2HD ARG A 187 -17.352 -6.330 -3.261 1.00 0.00 H ATOM 3022 HE ARG A 187 -19.695 -4.567 -3.818 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -17.144 -5.948 -5.335 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -18.046 -6.806 -6.541 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -21.114 -6.248 -5.025 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -20.292 -6.976 -6.364 1.00 0.00 H ATOM 3027 N PHE A 188 -21.246 -7.401 -0.517 1.00 0.00 N ATOM 3028 CA PHE A 188 -22.157 -8.571 -0.665 1.00 0.00 C ATOM 3029 C PHE A 188 -22.482 -9.145 0.719 1.00 0.00 C ATOM 3030 O PHE A 188 -21.959 -8.700 1.720 1.00 0.00 O ATOM 3031 CB PHE A 188 -21.372 -9.585 -1.499 1.00 0.00 C ATOM 3032 CG PHE A 188 -21.908 -9.608 -2.911 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -23.178 -10.135 -3.171 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -21.130 -9.104 -3.961 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -23.672 -10.158 -4.481 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -21.624 -9.126 -5.271 1.00 0.00 C ATOM 3037 CZ PHE A 188 -22.895 -9.653 -5.532 1.00 0.00 C ATOM 3038 H PHE A 188 -20.344 -7.527 -0.155 1.00 0.00 H ATOM 3039 HA PHE A 188 -23.060 -8.284 -1.179 1.00 0.00 H ATOM 3040 1HB PHE A 188 -20.329 -9.306 -1.514 1.00 0.00 H ATOM 3041 2HB PHE A 188 -21.475 -10.567 -1.061 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -23.777 -10.525 -2.362 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -20.150 -8.697 -3.760 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -24.651 -10.565 -4.682 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -21.025 -8.737 -6.081 1.00 0.00 H ATOM 3046 HZ PHE A 188 -23.276 -9.671 -6.541 1.00 0.00 H ATOM 3047 N PHE A 189 -23.340 -10.127 0.788 1.00 0.00 N ATOM 3048 CA PHE A 189 -23.687 -10.717 2.115 1.00 0.00 C ATOM 3049 C PHE A 189 -24.246 -9.636 3.044 1.00 0.00 C ATOM 3050 O PHE A 189 -24.334 -8.483 2.672 1.00 0.00 O ATOM 3051 CB PHE A 189 -22.367 -11.259 2.664 1.00 0.00 C ATOM 3052 CG PHE A 189 -22.487 -12.744 2.915 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -21.829 -13.323 4.007 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -23.250 -13.544 2.055 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -21.934 -14.698 4.241 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -23.356 -14.920 2.288 1.00 0.00 C ATOM 3057 CZ PHE A 189 -22.698 -15.498 3.381 1.00 0.00 C ATOM 3058 H PHE A 189 -23.755 -10.475 -0.029 1.00 0.00 H ATOM 3059 HA PHE A 189 -24.397 -11.520 1.998 1.00 0.00 H ATOM 3060 1HB PHE A 189 -21.579 -11.076 1.949 1.00 0.00 H ATOM 3061 2HB PHE A 189 -22.133 -10.757 3.591 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -21.241 -12.706 4.671 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -23.759 -13.099 1.212 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -21.427 -15.144 5.083 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -23.944 -15.537 1.625 1.00 0.00 H ATOM 3066 HZ PHE A 189 -22.779 -16.560 3.560 1.00 0.00 H ATOM 3067 N PRO A 190 -24.606 -10.055 4.227 1.00 0.00 N ATOM 3068 CA PRO A 190 -25.168 -9.120 5.230 1.00 0.00 C ATOM 3069 C PRO A 190 -24.049 -8.323 5.905 1.00 0.00 C ATOM 3070 O PRO A 190 -22.884 -8.487 5.600 1.00 0.00 O ATOM 3071 CB PRO A 190 -25.848 -10.043 6.235 1.00 0.00 C ATOM 3072 CG PRO A 190 -25.136 -11.356 6.114 1.00 0.00 C ATOM 3073 CD PRO A 190 -24.524 -11.427 4.736 1.00 0.00 C ATOM 3074 HA PRO A 190 -25.892 -8.463 4.780 1.00 0.00 H ATOM 3075 1HB PRO A 190 -25.742 -9.647 7.236 1.00 0.00 H ATOM 3076 2HB PRO A 190 -26.891 -10.165 5.988 1.00 0.00 H ATOM 3077 1HG PRO A 190 -24.361 -11.421 6.866 1.00 0.00 H ATOM 3078 2HG PRO A 190 -25.838 -12.166 6.241 1.00 0.00 H ATOM 3079 1HD PRO A 190 -23.493 -11.747 4.799 1.00 0.00 H ATOM 3080 2HD PRO A 190 -25.090 -12.092 4.102 1.00 0.00 H ATOM 3081 N ILE A 191 -24.393 -7.463 6.826 1.00 0.00 N ATOM 3082 CA ILE A 191 -23.348 -6.660 7.525 1.00 0.00 C ATOM 3083 C ILE A 191 -22.919 -7.362 8.816 1.00 0.00 C ATOM 3084 O ILE A 191 -23.694 -7.510 9.741 1.00 0.00 O ATOM 3085 CB ILE A 191 -24.017 -5.321 7.840 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -24.685 -4.773 6.577 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -22.962 -4.328 8.329 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -25.089 -3.311 6.800 1.00 0.00 C ATOM 3089 H ILE A 191 -25.338 -7.349 7.060 1.00 0.00 H ATOM 3090 HA ILE A 191 -22.499 -6.505 6.878 1.00 0.00 H ATOM 3091 HB ILE A 191 -24.761 -5.464 8.610 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -23.993 -4.833 5.750 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -25.565 -5.355 6.352 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -23.227 -3.977 9.316 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -22.915 -3.488 7.650 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -21.999 -4.814 8.367 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -24.565 -2.682 6.094 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -24.831 -3.014 7.806 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -26.154 -3.206 6.654 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 17.297 -7.658 -6.774 1.00 0.00 O ATOM 3102 C5* G B 1 16.124 -7.637 -5.954 1.00 0.00 C ATOM 3103 C4* G B 1 16.387 -6.908 -4.657 1.00 0.00 C ATOM 3104 O4* G B 1 16.398 -7.863 -3.565 1.00 0.00 O ATOM 3105 C3* G B 1 17.733 -6.184 -4.586 1.00 0.00 C ATOM 3106 O3* G B 1 17.571 -4.798 -4.900 1.00 0.00 O ATOM 3107 C2* G B 1 18.147 -6.365 -3.137 1.00 0.00 C ATOM 3108 C1* G B 1 17.616 -7.751 -2.840 1.00 0.00 C ATOM 3109 N9 G B 1 18.484 -8.828 -3.290 1.00 0.00 N ATOM 3110 C8 G B 1 18.461 -9.391 -4.530 1.00 0.00 C ATOM 3111 N7 G B 1 19.338 -10.345 -4.685 1.00 0.00 N ATOM 3112 C5 G B 1 19.985 -10.408 -3.457 1.00 0.00 C ATOM 3113 C6 G B 1 21.037 -11.252 -3.015 1.00 0.00 C ATOM 3114 O6 G B 1 21.627 -12.141 -3.640 1.00 0.00 O ATOM 3115 N1 G B 1 21.392 -10.977 -1.698 1.00 0.00 N ATOM 3116 C2 G B 1 20.809 -10.017 -0.907 1.00 0.00 C ATOM 3117 N2 G B 1 21.294 -9.901 0.339 1.00 0.00 N ATOM 3118 N3 G B 1 19.827 -9.226 -1.307 1.00 0.00 N ATOM 3119 C4 G B 1 19.468 -9.476 -2.583 1.00 0.00 C ATOM 3120 1H5* G B 1 15.819 -8.659 -5.731 1.00 0.00 H ATOM 3121 2H5* G B 1 15.318 -7.134 -6.486 1.00 0.00 H ATOM 3122 H4* G B 1 15.616 -6.143 -4.551 1.00 0.00 H ATOM 3123 H3* G B 1 18.454 -6.628 -5.272 1.00 0.00 H ATOM 3124 H1* G B 1 17.401 -7.882 -1.780 1.00 0.00 H ATOM 3125 H8 G B 1 17.778 -9.068 -5.300 1.00 0.00 H ATOM 3126 H1 G B 1 22.136 -11.529 -1.293 1.00 0.00 H ATOM 3127 1H2 G B 1 20.909 -9.214 0.971 1.00 0.00 H ATOM 3128 2H2 G B 1 22.046 -10.503 0.647 1.00 0.00 H ATOM 3129 H5T G B 1 17.145 -7.054 -7.504 1.00 0.00 H ATOM 3130 1H2* G B 1 19.227 -6.304 -3.025 1.00 0.00 H ATOM 3131 2H2* G B 1 17.708 -5.598 -2.500 1.00 0.00 H ATOM 3132 P T B 2 18.433 -4.146 -6.089 1.00 0.00 P ATOM 3133 O1P T B 2 19.127 -5.256 -6.791 1.00 0.00 O ATOM 3134 O2P T B 2 19.227 -3.024 -5.527 1.00 0.00 O ATOM 3135 O5* T B 2 17.339 -3.547 -7.078 1.00 0.00 O ATOM 3136 C5* T B 2 16.193 -2.859 -6.575 1.00 0.00 C ATOM 3137 C4* T B 2 16.283 -1.389 -6.907 1.00 0.00 C ATOM 3138 O4* T B 2 16.556 -1.257 -8.318 1.00 0.00 O ATOM 3139 C3* T B 2 15.005 -0.583 -6.648 1.00 0.00 C ATOM 3140 O3* T B 2 15.312 0.603 -5.910 1.00 0.00 O ATOM 3141 C2* T B 2 14.494 -0.220 -8.035 1.00 0.00 C ATOM 3142 C1* T B 2 15.332 -1.056 -8.977 1.00 0.00 C ATOM 3143 N1 T B 2 14.776 -2.376 -9.308 1.00 0.00 N ATOM 3144 C2 T B 2 15.384 -3.123 -10.291 1.00 0.00 C ATOM 3145 O2 T B 2 16.362 -2.740 -10.910 1.00 0.00 O ATOM 3146 N3 T B 2 14.799 -4.342 -10.524 1.00 0.00 N ATOM 3147 C4 T B 2 13.696 -4.872 -9.885 1.00 0.00 C ATOM 3148 O4 T B 2 13.288 -5.988 -10.193 1.00 0.00 O ATOM 3149 C5 T B 2 13.112 -4.029 -8.868 1.00 0.00 C ATOM 3150 C5M T B 2 11.932 -4.532 -8.101 1.00 0.00 C ATOM 3151 C6 T B 2 13.672 -2.835 -8.635 1.00 0.00 C ATOM 3152 1H5* T B 2 16.136 -2.978 -5.494 1.00 0.00 H ATOM 3153 2H5* T B 2 15.291 -3.272 -7.028 1.00 0.00 H ATOM 3154 H4* T B 2 17.058 -0.954 -6.280 1.00 0.00 H ATOM 3155 H3* T B 2 14.279 -1.172 -6.087 1.00 0.00 H ATOM 3156 1H2* T B 2 13.428 -0.420 -8.138 1.00 0.00 H ATOM 3157 2H2* T B 2 14.655 0.835 -8.253 1.00 0.00 H ATOM 3158 H1* T B 2 15.528 -0.520 -9.895 1.00 0.00 H ATOM 3159 H3 T B 2 15.222 -4.914 -11.241 1.00 0.00 H ATOM 3160 1H5M T B 2 11.694 -5.547 -8.423 1.00 0.00 H ATOM 3161 2H5M T B 2 11.075 -3.884 -8.285 1.00 0.00 H ATOM 3162 3H5M T B 2 12.162 -4.534 -7.036 1.00 0.00 H ATOM 3163 H6 T B 2 13.231 -2.192 -7.878 1.00 0.00 H ATOM 3164 P G B 3 16.593 1.485 -6.318 1.00 0.00 P ATOM 3165 O1P G B 3 17.246 0.859 -7.495 1.00 0.00 O ATOM 3166 O2P G B 3 17.380 1.719 -5.080 1.00 0.00 O ATOM 3167 O5* G B 3 15.972 2.879 -6.779 1.00 0.00 O ATOM 3168 C5* G B 3 14.560 3.069 -6.838 1.00 0.00 C ATOM 3169 C4* G B 3 14.242 4.500 -7.203 1.00 0.00 C ATOM 3170 O4* G B 3 14.443 4.682 -8.617 1.00 0.00 O ATOM 3171 C3* G B 3 12.799 4.922 -6.956 1.00 0.00 C ATOM 3172 O3* G B 3 12.728 6.329 -6.700 1.00 0.00 O ATOM 3173 C2* G B 3 12.097 4.560 -8.253 1.00 0.00 C ATOM 3174 C1* G B 3 13.208 4.520 -9.297 1.00 0.00 C ATOM 3175 N9 G B 3 13.276 3.274 -10.052 1.00 0.00 N ATOM 3176 C8 G B 3 12.712 2.068 -9.714 1.00 0.00 C ATOM 3177 N7 G B 3 12.943 1.128 -10.588 1.00 0.00 N ATOM 3178 C5 G B 3 13.710 1.749 -11.564 1.00 0.00 C ATOM 3179 C6 G B 3 14.262 1.232 -12.765 1.00 0.00 C ATOM 3180 O6 G B 3 14.182 0.085 -13.219 1.00 0.00 O ATOM 3181 N1 G B 3 14.972 2.206 -13.461 1.00 0.00 N ATOM 3182 C2 G B 3 15.129 3.508 -13.055 1.00 0.00 C ATOM 3183 N2 G B 3 15.853 4.294 -13.865 1.00 0.00 N ATOM 3184 N3 G B 3 14.617 4.003 -11.940 1.00 0.00 N ATOM 3185 C4 G B 3 13.925 3.075 -11.248 1.00 0.00 C ATOM 3186 1H5* G B 3 14.120 2.842 -5.867 1.00 0.00 H ATOM 3187 2H5* G B 3 14.131 2.407 -7.589 1.00 0.00 H ATOM 3188 H4* G B 3 14.871 5.148 -6.591 1.00 0.00 H ATOM 3189 H3* G B 3 12.378 4.386 -6.113 1.00 0.00 H ATOM 3190 H1* G B 3 13.101 5.342 -9.995 1.00 0.00 H ATOM 3191 H8 G B 3 12.136 1.915 -8.813 1.00 0.00 H ATOM 3192 H1 G B 3 15.405 1.938 -14.332 1.00 0.00 H ATOM 3193 1H2 G B 3 16.005 5.262 -13.623 1.00 0.00 H ATOM 3194 2H2 G B 3 16.245 3.916 -14.716 1.00 0.00 H ATOM 3195 1H2* G B 3 11.575 3.607 -8.170 1.00 0.00 H ATOM 3196 2H2* G B 3 11.360 5.314 -8.530 1.00 0.00 H ATOM 3197 P T B 4 12.543 7.356 -7.922 1.00 0.00 P ATOM 3198 O1P T B 4 13.589 7.046 -8.928 1.00 0.00 O ATOM 3199 O2P T B 4 12.450 8.727 -7.362 1.00 0.00 O ATOM 3200 O5* T B 4 11.125 6.971 -8.537 1.00 0.00 O ATOM 3201 C5* T B 4 10.201 7.983 -8.937 1.00 0.00 C ATOM 3202 C4* T B 4 8.814 7.650 -8.439 1.00 0.00 C ATOM 3203 O4* T B 4 8.142 6.846 -9.434 1.00 0.00 O ATOM 3204 C3* T B 4 8.774 6.825 -7.156 1.00 0.00 C ATOM 3205 O3* T B 4 8.676 7.679 -6.011 1.00 0.00 O ATOM 3206 C2* T B 4 7.520 5.988 -7.312 1.00 0.00 C ATOM 3207 C1* T B 4 7.429 5.782 -8.816 1.00 0.00 C ATOM 3208 N1 T B 4 8.008 4.518 -9.293 1.00 0.00 N ATOM 3209 C2 T B 4 7.782 4.141 -10.596 1.00 0.00 C ATOM 3210 O2 T B 4 7.138 4.816 -11.380 1.00 0.00 O ATOM 3211 N3 T B 4 8.341 2.941 -10.949 1.00 0.00 N ATOM 3212 C4 T B 4 9.077 2.097 -10.141 1.00 0.00 C ATOM 3213 O4 T B 4 9.496 1.033 -10.588 1.00 0.00 O ATOM 3214 C5 T B 4 9.276 2.559 -8.786 1.00 0.00 C ATOM 3215 C5M T B 4 9.999 1.678 -7.817 1.00 0.00 C ATOM 3216 C6 T B 4 8.749 3.740 -8.435 1.00 0.00 C ATOM 3217 1H5* T B 4 10.183 8.053 -10.025 1.00 0.00 H ATOM 3218 2H5* T B 4 10.507 8.943 -8.522 1.00 0.00 H ATOM 3219 H4* T B 4 8.303 8.590 -8.228 1.00 0.00 H ATOM 3220 H3* T B 4 9.657 6.206 -7.068 1.00 0.00 H ATOM 3221 1H2* T B 4 7.603 5.048 -6.771 1.00 0.00 H ATOM 3222 2H2* T B 4 6.652 6.504 -6.918 1.00 0.00 H ATOM 3223 H1* T B 4 6.396 5.836 -9.149 1.00 0.00 H ATOM 3224 H3 T B 4 8.220 2.653 -11.908 1.00 0.00 H ATOM 3225 1H5M T B 4 10.556 0.917 -8.363 1.00 0.00 H ATOM 3226 2H5M T B 4 9.279 1.198 -7.156 1.00 0.00 H ATOM 3227 3H5M T B 4 10.690 2.278 -7.226 1.00 0.00 H ATOM 3228 H6 T B 4 8.930 4.111 -7.428 1.00 0.00 H ATOM 3229 P G B 5 9.989 8.425 -5.459 1.00 0.00 P ATOM 3230 O1P G B 5 10.117 9.703 -6.205 1.00 0.00 O ATOM 3231 O2P G B 5 11.115 7.456 -5.464 1.00 0.00 O ATOM 3232 O5* G B 5 9.630 8.767 -3.945 1.00 0.00 O ATOM 3233 C5* G B 5 8.442 9.487 -3.618 1.00 0.00 C ATOM 3234 C4* G B 5 8.339 9.678 -2.122 1.00 0.00 C ATOM 3235 O4* G B 5 9.369 8.884 -1.480 1.00 0.00 O ATOM 3236 C3* G B 5 8.551 11.119 -1.645 1.00 0.00 C ATOM 3237 O3* G B 5 7.315 11.687 -1.199 1.00 0.00 O ATOM 3238 C2* G B 5 9.521 10.979 -0.487 1.00 0.00 C ATOM 3239 C1* G B 5 10.310 9.751 -0.883 1.00 0.00 C ATOM 3240 N9 G B 5 11.374 9.978 -1.849 1.00 0.00 N ATOM 3241 C8 G B 5 11.209 10.570 -3.055 1.00 0.00 C ATOM 3242 N7 G B 5 12.309 10.658 -3.753 1.00 0.00 N ATOM 3243 C5 G B 5 13.271 10.079 -2.936 1.00 0.00 C ATOM 3244 C6 G B 5 14.660 9.885 -3.146 1.00 0.00 C ATOM 3245 O6 G B 5 15.342 10.196 -4.130 1.00 0.00 O ATOM 3246 N1 G B 5 15.257 9.257 -2.057 1.00 0.00 N ATOM 3247 C2 G B 5 14.604 8.869 -0.913 1.00 0.00 C ATOM 3248 N2 G B 5 15.354 8.278 0.028 1.00 0.00 N ATOM 3249 N3 G B 5 13.309 9.047 -0.706 1.00 0.00 N ATOM 3250 C4 G B 5 12.708 9.652 -1.752 1.00 0.00 C ATOM 3251 1H5* G B 5 7.571 8.935 -3.970 1.00 0.00 H ATOM 3252 2H5* G B 5 8.463 10.466 -4.101 1.00 0.00 H ATOM 3253 H4* G B 5 7.329 9.394 -1.823 1.00 0.00 H ATOM 3254 H3* G B 5 8.962 11.740 -2.437 1.00 0.00 H ATOM 3255 H1* G B 5 10.725 9.264 -0.021 1.00 0.00 H ATOM 3256 H8 G B 5 10.259 10.924 -3.384 1.00 0.00 H ATOM 3257 H1 G B 5 16.250 9.072 -2.114 1.00 0.00 H ATOM 3258 1H2 G B 5 14.932 7.969 0.892 1.00 0.00 H ATOM 3259 2H2 G B 5 16.343 8.142 -0.127 1.00 0.00 H ATOM 3260 1H2* G B 5 10.148 11.860 -0.386 1.00 0.00 H ATOM 3261 2H2* G B 5 8.997 10.848 0.454 1.00 0.00 H ATOM 3262 P G B 6 7.203 13.276 -0.981 1.00 0.00 P ATOM 3263 O1P G B 6 7.415 13.942 -2.292 1.00 0.00 O ATOM 3264 O2P G B 6 8.075 13.627 0.169 1.00 0.00 O ATOM 3265 O5* G B 6 5.688 13.506 -0.544 1.00 0.00 O ATOM 3266 C5* G B 6 4.713 13.960 -1.483 1.00 0.00 C ATOM 3267 C4* G B 6 4.734 15.468 -1.574 1.00 0.00 C ATOM 3268 O4* G B 6 6.039 15.897 -2.021 1.00 0.00 O ATOM 3269 C3* G B 6 3.752 16.062 -2.578 1.00 0.00 C ATOM 3270 O3* G B 6 3.381 17.393 -2.200 1.00 0.00 O ATOM 3271 C2* G B 6 4.553 16.071 -3.866 1.00 0.00 C ATOM 3272 C1* G B 6 5.988 16.272 -3.395 1.00 0.00 C ATOM 3273 N9 G B 6 6.945 15.450 -4.122 1.00 0.00 N ATOM 3274 C8 G B 6 6.668 14.289 -4.795 1.00 0.00 C ATOM 3275 N7 G B 6 7.718 13.753 -5.356 1.00 0.00 N ATOM 3276 C5 G B 6 8.755 14.620 -5.034 1.00 0.00 C ATOM 3277 C6 G B 6 10.134 14.568 -5.365 1.00 0.00 C ATOM 3278 O6 G B 6 10.737 13.714 -6.027 1.00 0.00 O ATOM 3279 N1 G B 6 10.829 15.651 -4.837 1.00 0.00 N ATOM 3280 C2 G B 6 10.269 16.656 -4.087 1.00 0.00 C ATOM 3281 N2 G B 6 11.105 17.620 -3.673 1.00 0.00 N ATOM 3282 N3 G B 6 8.986 16.717 -3.769 1.00 0.00 N ATOM 3283 C4 G B 6 8.294 15.675 -4.273 1.00 0.00 C ATOM 3284 1H5* G B 6 3.722 13.635 -1.166 1.00 0.00 H ATOM 3285 2H5* G B 6 4.927 13.540 -2.465 1.00 0.00 H ATOM 3286 H4* G B 6 4.462 15.864 -0.593 1.00 0.00 H ATOM 3287 H3* G B 6 2.858 15.448 -2.663 1.00 0.00 H ATOM 3288 H1* G B 6 6.289 17.317 -3.476 1.00 0.00 H ATOM 3289 H8 G B 6 5.675 13.868 -4.859 1.00 0.00 H ATOM 3290 H1 G B 6 11.821 15.701 -5.018 1.00 0.00 H ATOM 3291 1H2 G B 6 10.755 18.389 -3.117 1.00 0.00 H ATOM 3292 2H2 G B 6 12.084 17.579 -3.918 1.00 0.00 H ATOM 3293 1H2* G B 6 4.428 15.137 -4.413 1.00 0.00 H ATOM 3294 2H2* G B 6 4.240 16.876 -4.526 1.00 0.00 H ATOM 3295 P G B 7 2.447 18.267 -3.175 1.00 0.00 P ATOM 3296 O1P G B 7 1.245 17.451 -3.482 1.00 0.00 O ATOM 3297 O2P G B 7 3.286 18.783 -4.287 1.00 0.00 O ATOM 3298 O5* G B 7 1.992 19.502 -2.278 1.00 0.00 O ATOM 3299 C5* G B 7 0.675 20.048 -2.387 1.00 0.00 C ATOM 3300 C4* G B 7 -0.272 19.306 -1.473 1.00 0.00 C ATOM 3301 O4* G B 7 -0.293 17.918 -1.840 1.00 0.00 O ATOM 3302 C3* G B 7 0.105 19.306 0.001 1.00 0.00 C ATOM 3303 O3* G B 7 -0.430 20.471 0.643 1.00 0.00 O ATOM 3304 C2* G B 7 -0.541 18.032 0.512 1.00 0.00 C ATOM 3305 C1* G B 7 -0.763 17.179 -0.729 1.00 0.00 C ATOM 3306 N9 G B 7 -0.055 15.908 -0.707 1.00 0.00 N ATOM 3307 C8 G B 7 0.495 15.310 0.392 1.00 0.00 C ATOM 3308 N7 G B 7 1.072 14.171 0.125 1.00 0.00 N ATOM 3309 C5 G B 7 0.888 14.009 -1.242 1.00 0.00 C ATOM 3310 C6 G B 7 1.295 12.962 -2.109 1.00 0.00 C ATOM 3311 O6 G B 7 1.921 11.931 -1.834 1.00 0.00 O ATOM 3312 N1 G B 7 0.899 13.202 -3.423 1.00 0.00 N ATOM 3313 C2 G B 7 0.202 14.307 -3.847 1.00 0.00 C ATOM 3314 N2 G B 7 -0.092 14.357 -5.156 1.00 0.00 N ATOM 3315 N3 G B 7 -0.181 15.289 -3.048 1.00 0.00 N ATOM 3316 C4 G B 7 0.194 15.076 -1.770 1.00 0.00 C ATOM 3317 1H5* G B 7 0.324 19.956 -3.415 1.00 0.00 H ATOM 3318 2H5* G B 7 0.689 21.102 -2.108 1.00 0.00 H ATOM 3319 H4* G B 7 -1.250 19.775 -1.539 1.00 0.00 H ATOM 3320 H3* G B 7 1.182 19.287 0.133 1.00 0.00 H ATOM 3321 H1* G B 7 -1.821 16.986 -0.872 1.00 0.00 H ATOM 3322 H8 G B 7 0.449 15.745 1.377 1.00 0.00 H ATOM 3323 H1 G B 7 1.145 12.511 -4.116 1.00 0.00 H ATOM 3324 1H2 G B 7 -0.604 15.144 -5.529 1.00 0.00 H ATOM 3325 2H2 G B 7 0.199 13.607 -5.767 1.00 0.00 H ATOM 3326 1H2* G B 7 0.079 17.532 1.250 1.00 0.00 H ATOM 3327 2H2* G B 7 -1.497 18.233 0.970 1.00 0.00 H ATOM 3328 P T B 8 -1.958 20.487 1.141 1.00 0.00 P ATOM 3329 O1P T B 8 -2.769 19.630 0.239 1.00 0.00 O ATOM 3330 O2P T B 8 -2.335 21.910 1.333 1.00 0.00 O ATOM 3331 O5* T B 8 -1.898 19.800 2.578 1.00 0.00 O ATOM 3332 C5* T B 8 -2.668 18.634 2.865 1.00 0.00 C ATOM 3333 C4* T B 8 -1.939 17.754 3.853 1.00 0.00 C ATOM 3334 O4* T B 8 -0.822 17.103 3.197 1.00 0.00 O ATOM 3335 C3* T B 8 -1.366 18.515 5.045 1.00 0.00 C ATOM 3336 O3* T B 8 -2.177 18.290 6.204 1.00 0.00 O ATOM 3337 C2* T B 8 0.017 17.930 5.251 1.00 0.00 C ATOM 3338 C1* T B 8 0.373 17.228 3.954 1.00 0.00 C ATOM 3339 N1 T B 8 1.331 17.977 3.145 1.00 0.00 N ATOM 3340 C2 T B 8 2.457 17.357 2.657 1.00 0.00 C ATOM 3341 O2 T B 8 2.721 16.184 2.869 1.00 0.00 O ATOM 3342 N3 T B 8 3.272 18.168 1.909 1.00 0.00 N ATOM 3343 C4 T B 8 3.070 19.500 1.610 1.00 0.00 C ATOM 3344 O4 T B 8 3.886 20.103 0.920 1.00 0.00 O ATOM 3345 C5 T B 8 1.862 20.078 2.157 1.00 0.00 C ATOM 3346 C5M T B 8 1.507 21.482 1.793 1.00 0.00 C ATOM 3347 C6 T B 8 1.064 19.294 2.895 1.00 0.00 C ATOM 3348 1H5* T B 8 -2.840 18.077 1.955 1.00 0.00 H ATOM 3349 2H5* T B 8 -3.629 18.923 3.287 1.00 0.00 H ATOM 3350 H4* T B 8 -2.665 17.053 4.254 1.00 0.00 H ATOM 3351 H3* T B 8 -1.329 19.581 4.844 1.00 0.00 H ATOM 3352 1H2* T B 8 0.730 18.702 5.505 1.00 0.00 H ATOM 3353 2H2* T B 8 0.021 17.213 6.054 1.00 0.00 H ATOM 3354 H1* T B 8 0.777 16.228 4.142 1.00 0.00 H ATOM 3355 H3 T B 8 4.106 17.743 1.528 1.00 0.00 H ATOM 3356 1H5M T B 8 2.406 22.019 1.495 1.00 0.00 H ATOM 3357 2H5M T B 8 0.798 21.470 0.964 1.00 0.00 H ATOM 3358 3H5M T B 8 1.055 21.977 2.652 1.00 0.00 H ATOM 3359 H6 T B 8 0.153 19.719 3.322 1.00 0.00 H ATOM 3360 P G B 9 -2.291 19.431 7.331 1.00 0.00 P ATOM 3361 O1P G B 9 -1.830 20.704 6.723 1.00 0.00 O ATOM 3362 O2P G B 9 -1.642 18.933 8.570 1.00 0.00 O ATOM 3363 O5* G B 9 -3.857 19.552 7.603 1.00 0.00 O ATOM 3364 C5* G B 9 -4.591 18.464 8.162 1.00 0.00 C ATOM 3365 C4* G B 9 -5.595 17.944 7.160 1.00 0.00 C ATOM 3366 O4* G B 9 -6.460 19.037 6.764 1.00 0.00 O ATOM 3367 C3* G B 9 -4.980 17.405 5.864 1.00 0.00 C ATOM 3368 O3* G B 9 -5.000 15.970 5.835 1.00 0.00 O ATOM 3369 C2* G B 9 -5.876 17.979 4.782 1.00 0.00 C ATOM 3370 C1* G B 9 -6.287 19.299 5.386 1.00 0.00 C ATOM 3371 N9 G B 9 -5.322 20.387 5.254 1.00 0.00 N ATOM 3372 C8 G B 9 -3.965 20.282 5.089 1.00 0.00 C ATOM 3373 N7 G B 9 -3.363 21.436 5.000 1.00 0.00 N ATOM 3374 C5 G B 9 -4.388 22.364 5.113 1.00 0.00 C ATOM 3375 C6 G B 9 -4.351 23.782 5.087 1.00 0.00 C ATOM 3376 O6 G B 9 -3.370 24.524 4.956 1.00 0.00 O ATOM 3377 N1 G B 9 -5.621 24.330 5.234 1.00 0.00 N ATOM 3378 C2 G B 9 -6.779 23.608 5.386 1.00 0.00 C ATOM 3379 N2 G B 9 -7.906 24.322 5.514 1.00 0.00 N ATOM 3380 N3 G B 9 -6.828 22.286 5.412 1.00 0.00 N ATOM 3381 C4 G B 9 -5.605 21.733 5.270 1.00 0.00 C ATOM 3382 1H5* G B 9 -5.119 18.797 9.054 1.00 0.00 H ATOM 3383 2H5* G B 9 -3.906 17.660 8.431 1.00 0.00 H ATOM 3384 H4* G B 9 -6.130 17.118 7.628 1.00 0.00 H ATOM 3385 H3* G B 9 -3.952 17.745 5.755 1.00 0.00 H ATOM 3386 H1* G B 9 -7.239 19.628 4.977 1.00 0.00 H ATOM 3387 H8 G B 9 -3.448 19.339 5.032 1.00 0.00 H ATOM 3388 H1 G B 9 -5.697 25.337 5.228 1.00 0.00 H ATOM 3389 1H2 G B 9 -8.793 23.852 5.631 1.00 0.00 H ATOM 3390 2H2 G B 9 -7.868 25.331 5.495 1.00 0.00 H ATOM 3391 1H2* G B 9 -5.343 18.105 3.849 1.00 0.00 H ATOM 3392 2H2* G B 9 -6.723 17.327 4.585 1.00 0.00 H ATOM 3393 P T B 10 -6.249 15.163 6.454 1.00 0.00 P ATOM 3394 O1P T B 10 -5.956 14.877 7.882 1.00 0.00 O ATOM 3395 O2P T B 10 -6.551 14.041 5.529 1.00 0.00 O ATOM 3396 O5* T B 10 -7.462 16.194 6.391 1.00 0.00 O ATOM 3397 C5* T B 10 -8.813 15.744 6.502 1.00 0.00 C ATOM 3398 C4* T B 10 -9.720 16.619 5.669 1.00 0.00 C ATOM 3399 O4* T B 10 -10.680 17.277 6.530 1.00 0.00 O ATOM 3400 C3* T B 10 -9.000 17.738 4.929 1.00 0.00 C ATOM 3401 O3* T B 10 -8.617 17.303 3.617 1.00 0.00 O ATOM 3402 C2* T B 10 -10.042 18.836 4.874 1.00 0.00 C ATOM 3403 C1* T B 10 -10.788 18.650 6.183 1.00 0.00 C ATOM 3404 N1 T B 10 -10.243 19.440 7.285 1.00 0.00 N ATOM 3405 C2 T B 10 -11.033 19.725 8.377 1.00 0.00 C ATOM 3406 O2 T B 10 -12.186 19.341 8.483 1.00 0.00 O ATOM 3407 N3 T B 10 -10.418 20.479 9.342 1.00 0.00 N ATOM 3408 C4 T B 10 -9.125 20.960 9.321 1.00 0.00 C ATOM 3409 O4 T B 10 -8.704 21.627 10.263 1.00 0.00 O ATOM 3410 C5 T B 10 -8.359 20.616 8.144 1.00 0.00 C ATOM 3411 C5M T B 10 -6.942 21.071 8.041 1.00 0.00 C ATOM 3412 C6 T B 10 -8.951 19.882 7.194 1.00 0.00 C ATOM 3413 1H5* T B 10 -9.131 15.790 7.543 1.00 0.00 H ATOM 3414 2H5* T B 10 -8.888 14.715 6.150 1.00 0.00 H ATOM 3415 H4* T B 10 -10.178 15.994 4.910 1.00 0.00 H ATOM 3416 H3* T B 10 -8.115 18.048 5.475 1.00 0.00 H ATOM 3417 1H2* T B 10 -9.580 19.817 4.799 1.00 0.00 H ATOM 3418 2H2* T B 10 -10.703 18.718 4.021 1.00 0.00 H ATOM 3419 H1* T B 10 -11.835 18.893 6.069 1.00 0.00 H ATOM 3420 H3 T B 10 -10.972 20.709 10.155 1.00 0.00 H ATOM 3421 1H5M T B 10 -6.530 21.209 9.040 1.00 0.00 H ATOM 3422 2H5M T B 10 -6.361 20.317 7.507 1.00 0.00 H ATOM 3423 3H5M T B 10 -6.900 22.013 7.495 1.00 0.00 H ATOM 3424 H6 T B 10 -8.383 19.618 6.300 1.00 0.00 H ATOM 3425 P G B 11 -9.472 17.766 2.336 1.00 0.00 P ATOM 3426 O1P G B 11 -8.939 17.066 1.139 1.00 0.00 O ATOM 3427 O2P G B 11 -9.529 19.249 2.353 1.00 0.00 O ATOM 3428 O5* G B 11 -10.938 17.211 2.625 1.00 0.00 O ATOM 3429 C5* G B 11 -11.962 17.299 1.636 1.00 0.00 C ATOM 3430 C4* G B 11 -13.147 18.062 2.181 1.00 0.00 C ATOM 3431 O4* G B 11 -14.350 17.293 1.991 1.00 0.00 O ATOM 3432 C3* G B 11 -13.113 18.345 3.676 1.00 0.00 C ATOM 3433 O3* G B 11 -12.370 19.532 3.953 1.00 0.00 O ATOM 3434 C2* G B 11 -14.581 18.533 4.005 1.00 0.00 C ATOM 3435 C1* G B 11 -15.319 17.755 2.919 1.00 0.00 C ATOM 3436 N9 G B 11 -16.059 16.603 3.412 1.00 0.00 N ATOM 3437 C8 G B 11 -16.526 16.434 4.684 1.00 0.00 C ATOM 3438 N7 G B 11 -17.170 15.312 4.855 1.00 0.00 N ATOM 3439 C5 G B 11 -17.116 14.698 3.610 1.00 0.00 C ATOM 3440 C6 G B 11 -17.638 13.452 3.176 1.00 0.00 C ATOM 3441 O6 G B 11 -18.272 12.612 3.824 1.00 0.00 O ATOM 3442 N1 G B 11 -17.353 13.220 1.832 1.00 0.00 N ATOM 3443 C2 G B 11 -16.658 14.077 1.013 1.00 0.00 C ATOM 3444 N2 G B 11 -16.484 13.674 -0.254 1.00 0.00 N ATOM 3445 N3 G B 11 -16.166 15.240 1.407 1.00 0.00 N ATOM 3446 C4 G B 11 -16.431 15.484 2.708 1.00 0.00 C ATOM 3447 1H5* G B 11 -12.283 16.299 1.349 1.00 0.00 H ATOM 3448 2H5* G B 11 -11.578 17.818 0.757 1.00 0.00 H ATOM 3449 H4* G B 11 -13.180 19.029 1.686 1.00 0.00 H ATOM 3450 H3* G B 11 -12.680 17.513 4.224 1.00 0.00 H ATOM 3451 H1* G B 11 -16.006 18.400 2.393 1.00 0.00 H ATOM 3452 H8 G B 11 -16.355 17.156 5.467 1.00 0.00 H ATOM 3453 H1 G B 11 -17.685 12.355 1.431 1.00 0.00 H ATOM 3454 1H2 G B 11 -15.981 14.261 -0.904 1.00 0.00 H ATOM 3455 2H2 G B 11 -16.856 12.787 -0.561 1.00 0.00 H ATOM 3456 H3T G B 11 -12.907 20.275 3.665 1.00 0.00 H ATOM 3457 1H2* G B 11 -14.818 18.172 5.002 1.00 0.00 H ATOM 3458 2H2* G B 11 -14.863 19.577 3.960 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 7 ATOM 1 N LYS A 5 17.449 -16.104 -10.181 1.00 0.00 N ATOM 2 CA LYS A 5 17.149 -17.079 -9.094 1.00 0.00 C ATOM 3 C LYS A 5 15.887 -16.657 -8.338 1.00 0.00 C ATOM 4 O LYS A 5 14.919 -17.389 -8.267 1.00 0.00 O ATOM 5 CB LYS A 5 18.364 -17.027 -8.168 1.00 0.00 C ATOM 6 CG LYS A 5 19.156 -18.330 -8.287 1.00 0.00 C ATOM 7 CD LYS A 5 18.418 -19.448 -7.546 1.00 0.00 C ATOM 8 CE LYS A 5 19.437 -20.371 -6.873 1.00 0.00 C ATOM 9 NZ LYS A 5 19.013 -21.747 -7.247 1.00 0.00 N ATOM 10 H LYS A 5 17.758 -15.202 -9.959 1.00 0.00 H ATOM 11 HA LYS A 5 17.035 -18.073 -9.497 1.00 0.00 H ATOM 12 1HB LYS A 5 18.995 -16.196 -8.447 1.00 0.00 H ATOM 13 2HB LYS A 5 18.034 -16.902 -7.148 1.00 0.00 H ATOM 14 1HG LYS A 5 19.258 -18.595 -9.330 1.00 0.00 H ATOM 15 2HG LYS A 5 20.135 -18.198 -7.851 1.00 0.00 H ATOM 16 1HD LYS A 5 17.770 -19.018 -6.797 1.00 0.00 H ATOM 17 2HD LYS A 5 17.830 -20.019 -8.249 1.00 0.00 H ATOM 18 1HE LYS A 5 20.432 -20.167 -7.245 1.00 0.00 H ATOM 19 2HE LYS A 5 19.403 -20.252 -5.800 1.00 0.00 H ATOM 20 1HZ LYS A 5 18.638 -21.742 -8.217 1.00 0.00 H ATOM 21 2HZ LYS A 5 18.274 -22.073 -6.591 1.00 0.00 H ATOM 22 3HZ LYS A 5 19.829 -22.387 -7.197 1.00 0.00 H ATOM 23 N MET A 6 15.890 -15.484 -7.769 1.00 0.00 N ATOM 24 CA MET A 6 14.694 -15.019 -7.014 1.00 0.00 C ATOM 25 C MET A 6 14.338 -16.030 -5.921 1.00 0.00 C ATOM 26 O MET A 6 13.202 -16.437 -5.786 1.00 0.00 O ATOM 27 CB MET A 6 13.574 -14.934 -8.050 1.00 0.00 C ATOM 28 CG MET A 6 12.828 -13.610 -7.881 1.00 0.00 C ATOM 29 SD MET A 6 12.341 -12.979 -9.506 1.00 0.00 S ATOM 30 CE MET A 6 12.507 -11.219 -9.124 1.00 0.00 C ATOM 31 H MET A 6 16.682 -14.908 -7.836 1.00 0.00 H ATOM 32 HA MET A 6 14.873 -14.046 -6.583 1.00 0.00 H ATOM 33 1HB MET A 6 13.998 -14.988 -9.042 1.00 0.00 H ATOM 34 2HB MET A 6 12.888 -15.754 -7.906 1.00 0.00 H ATOM 35 1HG MET A 6 11.947 -13.768 -7.277 1.00 0.00 H ATOM 36 2HG MET A 6 13.474 -12.893 -7.395 1.00 0.00 H ATOM 37 1HE MET A 6 11.764 -10.939 -8.390 1.00 0.00 H ATOM 38 2HE MET A 6 12.360 -10.638 -10.020 1.00 0.00 H ATOM 39 3HE MET A 6 13.497 -11.027 -8.732 1.00 0.00 H ATOM 40 N ALA A 7 15.302 -16.437 -5.142 1.00 0.00 N ATOM 41 CA ALA A 7 15.019 -17.419 -4.059 1.00 0.00 C ATOM 42 C ALA A 7 15.378 -16.820 -2.697 1.00 0.00 C ATOM 43 O ALA A 7 15.851 -17.505 -1.811 1.00 0.00 O ATOM 44 CB ALA A 7 15.907 -18.625 -4.374 1.00 0.00 C ATOM 45 H ALA A 7 16.212 -16.096 -5.269 1.00 0.00 H ATOM 46 HA ALA A 7 13.981 -17.713 -4.080 1.00 0.00 H ATOM 47 1HB ALA A 7 16.662 -18.727 -3.608 1.00 0.00 H ATOM 48 2HB ALA A 7 16.383 -18.480 -5.333 1.00 0.00 H ATOM 49 3HB ALA A 7 15.302 -19.519 -4.404 1.00 0.00 H ATOM 50 N ARG A 8 15.155 -15.545 -2.522 1.00 0.00 N ATOM 51 CA ARG A 8 15.478 -14.900 -1.217 1.00 0.00 C ATOM 52 C ARG A 8 14.225 -14.876 -0.327 1.00 0.00 C ATOM 53 O ARG A 8 14.219 -14.298 0.742 1.00 0.00 O ATOM 54 CB ARG A 8 15.976 -13.490 -1.603 1.00 0.00 C ATOM 55 CG ARG A 8 15.211 -12.398 -0.851 1.00 0.00 C ATOM 56 CD ARG A 8 15.767 -12.264 0.569 1.00 0.00 C ATOM 57 NE ARG A 8 16.783 -11.177 0.482 1.00 0.00 N ATOM 58 CZ ARG A 8 16.628 -10.080 1.172 1.00 0.00 C ATOM 59 NH1 ARG A 8 15.688 -9.233 0.849 1.00 0.00 N ATOM 60 NH2 ARG A 8 17.416 -9.827 2.181 1.00 0.00 N ATOM 61 H ARG A 8 14.771 -15.009 -3.246 1.00 0.00 H ATOM 62 HA ARG A 8 16.267 -15.439 -0.725 1.00 0.00 H ATOM 63 1HB ARG A 8 17.026 -13.411 -1.365 1.00 0.00 H ATOM 64 2HB ARG A 8 15.844 -13.348 -2.666 1.00 0.00 H ATOM 65 1HG ARG A 8 15.327 -11.459 -1.372 1.00 0.00 H ATOM 66 2HG ARG A 8 14.166 -12.655 -0.807 1.00 0.00 H ATOM 67 1HD ARG A 8 14.977 -11.991 1.257 1.00 0.00 H ATOM 68 2HD ARG A 8 16.237 -13.185 0.877 1.00 0.00 H ATOM 69 HE ARG A 8 17.569 -11.287 -0.093 1.00 0.00 H ATOM 70 1HH1 ARG A 8 15.087 -9.424 0.074 1.00 0.00 H ATOM 71 2HH1 ARG A 8 15.569 -8.393 1.379 1.00 0.00 H ATOM 72 1HH2 ARG A 8 18.138 -10.473 2.425 1.00 0.00 H ATOM 73 2HH2 ARG A 8 17.299 -8.985 2.708 1.00 0.00 H ATOM 74 N LYS A 9 13.171 -15.509 -0.762 1.00 0.00 N ATOM 75 CA LYS A 9 11.918 -15.539 0.051 1.00 0.00 C ATOM 76 C LYS A 9 11.525 -14.124 0.491 1.00 0.00 C ATOM 77 O LYS A 9 12.120 -13.147 0.083 1.00 0.00 O ATOM 78 CB LYS A 9 12.259 -16.406 1.263 1.00 0.00 C ATOM 79 CG LYS A 9 12.394 -17.868 0.823 1.00 0.00 C ATOM 80 CD LYS A 9 12.165 -18.787 2.024 1.00 0.00 C ATOM 81 CE LYS A 9 12.474 -20.232 1.626 1.00 0.00 C ATOM 82 NZ LYS A 9 12.621 -20.963 2.915 1.00 0.00 N ATOM 83 H LYS A 9 13.204 -15.974 -1.624 1.00 0.00 H ATOM 84 HA LYS A 9 11.118 -15.993 -0.510 1.00 0.00 H ATOM 85 1HB LYS A 9 13.191 -16.071 1.694 1.00 0.00 H ATOM 86 2HB LYS A 9 11.472 -16.325 1.997 1.00 0.00 H ATOM 87 1HG LYS A 9 11.663 -18.082 0.060 1.00 0.00 H ATOM 88 2HG LYS A 9 13.386 -18.035 0.429 1.00 0.00 H ATOM 89 1HD LYS A 9 12.814 -18.490 2.834 1.00 0.00 H ATOM 90 2HD LYS A 9 11.137 -18.715 2.342 1.00 0.00 H ATOM 91 1HE LYS A 9 11.658 -20.644 1.048 1.00 0.00 H ATOM 92 2HE LYS A 9 13.395 -20.280 1.067 1.00 0.00 H ATOM 93 1HZ LYS A 9 11.722 -21.427 3.155 1.00 0.00 H ATOM 94 2HZ LYS A 9 12.876 -20.292 3.667 1.00 0.00 H ATOM 95 3HZ LYS A 9 13.366 -21.682 2.823 1.00 0.00 H ATOM 96 N ASP A 10 10.522 -14.010 1.320 1.00 0.00 N ATOM 97 CA ASP A 10 10.082 -12.663 1.789 1.00 0.00 C ATOM 98 C ASP A 10 9.060 -12.807 2.922 1.00 0.00 C ATOM 99 O ASP A 10 8.048 -13.461 2.765 1.00 0.00 O ATOM 100 CB ASP A 10 9.436 -12.009 0.567 1.00 0.00 C ATOM 101 CG ASP A 10 8.887 -10.634 0.953 1.00 0.00 C ATOM 102 OD1 ASP A 10 9.670 -9.699 1.005 1.00 0.00 O ATOM 103 OD2 ASP A 10 7.694 -10.537 1.189 1.00 0.00 O ATOM 104 H ASP A 10 10.054 -14.813 1.634 1.00 0.00 H ATOM 105 HA ASP A 10 10.930 -12.081 2.113 1.00 0.00 H ATOM 106 1HB ASP A 10 10.174 -11.898 -0.213 1.00 0.00 H ATOM 107 2HB ASP A 10 8.626 -12.629 0.212 1.00 0.00 H ATOM 108 N PRO A 11 9.366 -12.195 4.034 1.00 0.00 N ATOM 109 CA PRO A 11 8.476 -12.256 5.212 1.00 0.00 C ATOM 110 C PRO A 11 7.421 -11.146 5.148 1.00 0.00 C ATOM 111 O PRO A 11 7.229 -10.517 4.126 1.00 0.00 O ATOM 112 CB PRO A 11 9.433 -12.021 6.375 1.00 0.00 C ATOM 113 CG PRO A 11 10.591 -11.250 5.804 1.00 0.00 C ATOM 114 CD PRO A 11 10.562 -11.397 4.300 1.00 0.00 C ATOM 115 HA PRO A 11 8.015 -13.225 5.298 1.00 0.00 H ATOM 116 1HB PRO A 11 8.942 -11.446 7.149 1.00 0.00 H ATOM 117 2HB PRO A 11 9.777 -12.963 6.771 1.00 0.00 H ATOM 118 1HG PRO A 11 10.502 -10.208 6.073 1.00 0.00 H ATOM 119 2HG PRO A 11 11.518 -11.648 6.186 1.00 0.00 H ATOM 120 1HD PRO A 11 10.483 -10.426 3.829 1.00 0.00 H ATOM 121 2HD PRO A 11 11.441 -11.915 3.952 1.00 0.00 H ATOM 122 N THR A 12 6.742 -10.894 6.237 1.00 0.00 N ATOM 123 CA THR A 12 5.708 -9.819 6.239 1.00 0.00 C ATOM 124 C THR A 12 5.847 -8.943 7.486 1.00 0.00 C ATOM 125 O THR A 12 5.736 -9.406 8.604 1.00 0.00 O ATOM 126 CB THR A 12 4.361 -10.537 6.264 1.00 0.00 C ATOM 127 OG1 THR A 12 4.546 -11.910 5.947 1.00 0.00 O ATOM 128 CG2 THR A 12 3.410 -9.894 5.250 1.00 0.00 C ATOM 129 H THR A 12 6.918 -11.409 7.052 1.00 0.00 H ATOM 130 HA THR A 12 5.787 -9.218 5.347 1.00 0.00 H ATOM 131 HB THR A 12 3.935 -10.447 7.251 1.00 0.00 H ATOM 132 HG1 THR A 12 4.771 -11.972 5.016 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.890 -9.848 4.284 1.00 0.00 H ATOM 134 2HG2 THR A 12 3.157 -8.893 5.575 1.00 0.00 H ATOM 135 3HG2 THR A 12 2.509 -10.486 5.177 1.00 0.00 H ATOM 136 N ILE A 13 6.063 -7.677 7.292 1.00 0.00 N ATOM 137 CA ILE A 13 6.186 -6.739 8.439 1.00 0.00 C ATOM 138 C ILE A 13 5.774 -5.352 7.967 1.00 0.00 C ATOM 139 O ILE A 13 5.728 -5.098 6.783 1.00 0.00 O ATOM 140 CB ILE A 13 7.663 -6.750 8.832 1.00 0.00 C ATOM 141 CG1 ILE A 13 8.522 -6.444 7.604 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.036 -8.126 9.385 1.00 0.00 C ATOM 143 CD1 ILE A 13 9.491 -5.307 7.935 1.00 0.00 C ATOM 144 H ILE A 13 6.128 -7.332 6.380 1.00 0.00 H ATOM 145 HA ILE A 13 5.573 -7.063 9.265 1.00 0.00 H ATOM 146 HB ILE A 13 7.837 -5.998 9.591 1.00 0.00 H ATOM 147 1HG1 ILE A 13 9.080 -7.326 7.325 1.00 0.00 H ATOM 148 2HG1 ILE A 13 7.886 -6.145 6.784 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.846 -8.023 10.091 1.00 0.00 H ATOM 150 2HG2 ILE A 13 8.343 -8.769 8.573 1.00 0.00 H ATOM 151 3HG2 ILE A 13 7.180 -8.557 9.882 1.00 0.00 H ATOM 152 1HD1 ILE A 13 10.450 -5.508 7.481 1.00 0.00 H ATOM 153 2HD1 ILE A 13 9.608 -5.235 9.006 1.00 0.00 H ATOM 154 3HD1 ILE A 13 9.098 -4.375 7.553 1.00 0.00 H ATOM 155 N GLU A 14 5.480 -4.447 8.861 1.00 0.00 N ATOM 156 CA GLU A 14 5.078 -3.083 8.407 1.00 0.00 C ATOM 157 C GLU A 14 4.496 -2.280 9.568 1.00 0.00 C ATOM 158 O GLU A 14 3.685 -2.775 10.323 1.00 0.00 O ATOM 159 CB GLU A 14 4.004 -3.299 7.336 1.00 0.00 C ATOM 160 CG GLU A 14 4.512 -2.834 5.960 1.00 0.00 C ATOM 161 CD GLU A 14 5.303 -1.527 6.090 1.00 0.00 C ATOM 162 OE1 GLU A 14 6.254 -1.355 5.345 1.00 0.00 O ATOM 163 OE2 GLU A 14 4.943 -0.722 6.932 1.00 0.00 O ATOM 164 H GLU A 14 5.530 -4.658 9.823 1.00 0.00 H ATOM 165 HA GLU A 14 5.917 -2.574 7.985 1.00 0.00 H ATOM 166 1HB GLU A 14 3.753 -4.349 7.290 1.00 0.00 H ATOM 167 2HB GLU A 14 3.124 -2.734 7.600 1.00 0.00 H ATOM 168 1HG GLU A 14 5.147 -3.593 5.532 1.00 0.00 H ATOM 169 2HG GLU A 14 3.669 -2.672 5.313 1.00 0.00 H ATOM 170 N PHE A 15 4.897 -1.043 9.701 1.00 0.00 N ATOM 171 CA PHE A 15 4.369 -0.188 10.804 1.00 0.00 C ATOM 172 C PHE A 15 4.726 -0.788 12.169 1.00 0.00 C ATOM 173 O PHE A 15 5.446 -0.195 12.948 1.00 0.00 O ATOM 174 CB PHE A 15 2.854 -0.162 10.599 1.00 0.00 C ATOM 175 CG PHE A 15 2.475 1.044 9.771 1.00 0.00 C ATOM 176 CD1 PHE A 15 2.987 1.191 8.477 1.00 0.00 C ATOM 177 CD2 PHE A 15 1.610 2.013 10.294 1.00 0.00 C ATOM 178 CE1 PHE A 15 2.635 2.305 7.706 1.00 0.00 C ATOM 179 CE2 PHE A 15 1.258 3.127 9.523 1.00 0.00 C ATOM 180 CZ PHE A 15 1.771 3.273 8.229 1.00 0.00 C ATOM 181 H PHE A 15 5.545 -0.672 9.066 1.00 0.00 H ATOM 182 HA PHE A 15 4.766 0.810 10.722 1.00 0.00 H ATOM 183 1HB PHE A 15 2.544 -1.057 10.083 1.00 0.00 H ATOM 184 2HB PHE A 15 2.359 -0.108 11.557 1.00 0.00 H ATOM 185 HD1 PHE A 15 3.654 0.446 8.075 1.00 0.00 H ATOM 186 HD2 PHE A 15 1.214 1.901 11.293 1.00 0.00 H ATOM 187 HE1 PHE A 15 3.031 2.417 6.708 1.00 0.00 H ATOM 188 HE2 PHE A 15 0.590 3.874 9.927 1.00 0.00 H ATOM 189 HZ PHE A 15 1.499 4.133 7.634 1.00 0.00 H ATOM 190 N CYS A 16 4.230 -1.956 12.464 1.00 0.00 N ATOM 191 CA CYS A 16 4.541 -2.588 13.775 1.00 0.00 C ATOM 192 C CYS A 16 5.757 -3.512 13.648 1.00 0.00 C ATOM 193 O CYS A 16 6.523 -3.669 14.578 1.00 0.00 O ATOM 194 CB CYS A 16 3.293 -3.393 14.138 1.00 0.00 C ATOM 195 SG CYS A 16 3.029 -3.317 15.927 1.00 0.00 S ATOM 196 H CYS A 16 3.650 -2.418 11.821 1.00 0.00 H ATOM 197 HA CYS A 16 4.720 -1.833 14.524 1.00 0.00 H ATOM 198 1HB CYS A 16 2.435 -2.975 13.629 1.00 0.00 H ATOM 199 2HB CYS A 16 3.424 -4.421 13.837 1.00 0.00 H ATOM 200 HG CYS A 16 2.347 -3.953 16.153 1.00 0.00 H ATOM 201 N GLN A 17 5.945 -4.128 12.509 1.00 0.00 N ATOM 202 CA GLN A 17 7.115 -5.033 12.352 1.00 0.00 C ATOM 203 C GLN A 17 8.215 -4.343 11.544 1.00 0.00 C ATOM 204 O GLN A 17 9.155 -4.966 11.090 1.00 0.00 O ATOM 205 CB GLN A 17 6.578 -6.272 11.636 1.00 0.00 C ATOM 206 CG GLN A 17 5.322 -6.765 12.355 1.00 0.00 C ATOM 207 CD GLN A 17 5.486 -8.243 12.711 1.00 0.00 C ATOM 208 OE1 GLN A 17 6.465 -8.862 12.346 1.00 0.00 O ATOM 209 NE2 GLN A 17 4.562 -8.836 13.415 1.00 0.00 N ATOM 210 H GLN A 17 5.323 -3.996 11.764 1.00 0.00 H ATOM 211 HA GLN A 17 7.488 -5.310 13.311 1.00 0.00 H ATOM 212 1HB GLN A 17 6.336 -6.024 10.620 1.00 0.00 H ATOM 213 2HB GLN A 17 7.326 -7.049 11.650 1.00 0.00 H ATOM 214 1HG GLN A 17 5.175 -6.190 13.258 1.00 0.00 H ATOM 215 2HG GLN A 17 4.467 -6.646 11.707 1.00 0.00 H ATOM 216 1HE2 GLN A 17 3.774 -8.335 13.710 1.00 0.00 H ATOM 217 2HE2 GLN A 17 4.658 -9.783 13.650 1.00 0.00 H ATOM 218 N LEU A 18 8.106 -3.055 11.374 1.00 0.00 N ATOM 219 CA LEU A 18 9.131 -2.293 10.614 1.00 0.00 C ATOM 220 C LEU A 18 10.510 -2.443 11.249 1.00 0.00 C ATOM 221 O LEU A 18 10.838 -3.455 11.837 1.00 0.00 O ATOM 222 CB LEU A 18 8.647 -0.845 10.744 1.00 0.00 C ATOM 223 CG LEU A 18 8.024 -0.302 9.453 1.00 0.00 C ATOM 224 CD1 LEU A 18 8.915 0.785 8.860 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.802 -1.391 8.400 1.00 0.00 C ATOM 226 H LEU A 18 7.340 -2.571 11.752 1.00 0.00 H ATOM 227 HA LEU A 18 9.163 -2.600 9.590 1.00 0.00 H ATOM 228 1HB LEU A 18 7.900 -0.806 11.521 1.00 0.00 H ATOM 229 2HB LEU A 18 9.467 -0.216 11.033 1.00 0.00 H ATOM 230 HG LEU A 18 7.086 0.130 9.715 1.00 0.00 H ATOM 231 1HD1 LEU A 18 9.588 0.345 8.140 1.00 0.00 H ATOM 232 2HD1 LEU A 18 9.484 1.255 9.649 1.00 0.00 H ATOM 233 3HD1 LEU A 18 8.297 1.524 8.369 1.00 0.00 H ATOM 234 1HD2 LEU A 18 8.725 -1.573 7.870 1.00 0.00 H ATOM 235 2HD2 LEU A 18 7.045 -1.066 7.704 1.00 0.00 H ATOM 236 3HD2 LEU A 18 7.477 -2.301 8.886 1.00 0.00 H ATOM 237 N GLY A 19 11.315 -1.428 11.126 1.00 0.00 N ATOM 238 CA GLY A 19 12.685 -1.488 11.716 1.00 0.00 C ATOM 239 C GLY A 19 13.711 -0.867 10.761 1.00 0.00 C ATOM 240 O GLY A 19 14.900 -0.912 11.005 1.00 0.00 O ATOM 241 H GLY A 19 11.013 -0.627 10.646 1.00 0.00 H ATOM 242 1HA GLY A 19 12.696 -0.950 12.650 1.00 0.00 H ATOM 243 2HA GLY A 19 12.947 -2.517 11.890 1.00 0.00 H ATOM 244 N LEU A 20 13.260 -0.302 9.678 1.00 0.00 N ATOM 245 CA LEU A 20 14.189 0.321 8.695 1.00 0.00 C ATOM 246 C LEU A 20 15.227 1.197 9.402 1.00 0.00 C ATOM 247 O LEU A 20 15.251 1.316 10.612 1.00 0.00 O ATOM 248 CB LEU A 20 13.275 1.218 7.851 1.00 0.00 C ATOM 249 CG LEU A 20 13.610 1.232 6.345 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.118 2.621 5.962 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.670 0.202 5.958 1.00 0.00 C ATOM 252 H LEU A 20 12.303 -0.293 9.499 1.00 0.00 H ATOM 253 HA LEU A 20 14.655 -0.434 8.098 1.00 0.00 H ATOM 254 1HB LEU A 20 12.260 0.886 7.970 1.00 0.00 H ATOM 255 2HB LEU A 20 13.356 2.226 8.227 1.00 0.00 H ATOM 256 HG LEU A 20 12.703 1.029 5.801 1.00 0.00 H ATOM 257 1HD1 LEU A 20 14.988 2.524 5.327 1.00 0.00 H ATOM 258 2HD1 LEU A 20 14.384 3.165 6.856 1.00 0.00 H ATOM 259 3HD1 LEU A 20 13.344 3.154 5.432 1.00 0.00 H ATOM 260 1HD2 LEU A 20 15.019 0.413 4.957 1.00 0.00 H ATOM 261 2HD2 LEU A 20 14.238 -0.786 5.986 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.497 0.257 6.641 1.00 0.00 H ATOM 263 N ASP A 21 16.056 1.841 8.638 1.00 0.00 N ATOM 264 CA ASP A 21 17.080 2.752 9.227 1.00 0.00 C ATOM 265 C ASP A 21 17.513 3.772 8.170 1.00 0.00 C ATOM 266 O ASP A 21 17.345 3.559 6.985 1.00 0.00 O ATOM 267 CB ASP A 21 18.248 1.852 9.644 1.00 0.00 C ATOM 268 CG ASP A 21 18.366 1.842 11.168 1.00 0.00 C ATOM 269 OD1 ASP A 21 19.474 1.981 11.658 1.00 0.00 O ATOM 270 OD2 ASP A 21 17.345 1.695 11.820 1.00 0.00 O ATOM 271 H ASP A 21 15.988 1.745 7.665 1.00 0.00 H ATOM 272 HA ASP A 21 16.677 3.257 10.091 1.00 0.00 H ATOM 273 1HB ASP A 21 18.074 0.847 9.289 1.00 0.00 H ATOM 274 2HB ASP A 21 19.165 2.231 9.217 1.00 0.00 H ATOM 275 N THR A 22 18.051 4.883 8.581 1.00 0.00 N ATOM 276 CA THR A 22 18.472 5.914 7.589 1.00 0.00 C ATOM 277 C THR A 22 19.285 5.293 6.461 1.00 0.00 C ATOM 278 O THR A 22 18.861 5.228 5.325 1.00 0.00 O ATOM 279 CB THR A 22 19.318 6.910 8.387 1.00 0.00 C ATOM 280 OG1 THR A 22 18.697 7.157 9.641 1.00 0.00 O ATOM 281 CG2 THR A 22 19.439 8.221 7.609 1.00 0.00 C ATOM 282 H THR A 22 18.168 5.047 9.540 1.00 0.00 H ATOM 283 HA THR A 22 17.624 6.405 7.186 1.00 0.00 H ATOM 284 HB THR A 22 20.302 6.501 8.549 1.00 0.00 H ATOM 285 HG1 THR A 22 17.758 6.978 9.549 1.00 0.00 H ATOM 286 1HG2 THR A 22 18.789 8.191 6.748 1.00 0.00 H ATOM 287 2HG2 THR A 22 20.461 8.353 7.284 1.00 0.00 H ATOM 288 3HG2 THR A 22 19.154 9.046 8.247 1.00 0.00 H ATOM 289 N PHE A 23 20.448 4.852 6.777 1.00 0.00 N ATOM 290 CA PHE A 23 21.338 4.237 5.752 1.00 0.00 C ATOM 291 C PHE A 23 20.786 2.893 5.288 1.00 0.00 C ATOM 292 O PHE A 23 21.303 2.273 4.380 1.00 0.00 O ATOM 293 CB PHE A 23 22.648 4.021 6.488 1.00 0.00 C ATOM 294 CG PHE A 23 23.789 4.593 5.688 1.00 0.00 C ATOM 295 CD1 PHE A 23 24.791 3.752 5.190 1.00 0.00 C ATOM 296 CD2 PHE A 23 23.851 5.972 5.453 1.00 0.00 C ATOM 297 CE1 PHE A 23 25.854 4.288 4.455 1.00 0.00 C ATOM 298 CE2 PHE A 23 24.914 6.509 4.718 1.00 0.00 C ATOM 299 CZ PHE A 23 25.915 5.667 4.218 1.00 0.00 C ATOM 300 H PHE A 23 20.749 4.934 7.700 1.00 0.00 H ATOM 301 HA PHE A 23 21.478 4.899 4.922 1.00 0.00 H ATOM 302 1HB PHE A 23 22.602 4.509 7.452 1.00 0.00 H ATOM 303 2HB PHE A 23 22.793 2.962 6.629 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.743 2.687 5.373 1.00 0.00 H ATOM 305 HD2 PHE A 23 23.078 6.621 5.838 1.00 0.00 H ATOM 306 HE1 PHE A 23 26.626 3.639 4.071 1.00 0.00 H ATOM 307 HE2 PHE A 23 24.961 7.572 4.536 1.00 0.00 H ATOM 308 HZ PHE A 23 26.735 6.082 3.652 1.00 0.00 H ATOM 309 N GLU A 24 19.766 2.430 5.928 1.00 0.00 N ATOM 310 CA GLU A 24 19.184 1.125 5.578 1.00 0.00 C ATOM 311 C GLU A 24 18.513 1.141 4.217 1.00 0.00 C ATOM 312 O GLU A 24 18.830 1.921 3.342 1.00 0.00 O ATOM 313 CB GLU A 24 18.134 0.888 6.656 1.00 0.00 C ATOM 314 CG GLU A 24 18.423 -0.430 7.359 1.00 0.00 C ATOM 315 CD GLU A 24 18.440 -1.590 6.364 1.00 0.00 C ATOM 316 OE1 GLU A 24 19.407 -2.335 6.368 1.00 0.00 O ATOM 317 OE2 GLU A 24 17.486 -1.714 5.613 1.00 0.00 O ATOM 318 H GLU A 24 19.390 2.932 6.661 1.00 0.00 H ATOM 319 HA GLU A 24 19.931 0.351 5.624 1.00 0.00 H ATOM 320 1HB GLU A 24 18.173 1.691 7.369 1.00 0.00 H ATOM 321 2HB GLU A 24 17.153 0.855 6.210 1.00 0.00 H ATOM 322 1HG GLU A 24 19.380 -0.360 7.823 1.00 0.00 H ATOM 323 2HG GLU A 24 17.669 -0.610 8.106 1.00 0.00 H ATOM 324 N THR A 25 17.580 0.244 4.092 1.00 0.00 N ATOM 325 CA THR A 25 16.761 0.040 2.842 1.00 0.00 C ATOM 326 C THR A 25 16.531 -1.464 2.642 1.00 0.00 C ATOM 327 O THR A 25 17.454 -2.203 2.362 1.00 0.00 O ATOM 328 CB THR A 25 17.580 0.599 1.671 1.00 0.00 C ATOM 329 OG1 THR A 25 17.353 1.998 1.565 1.00 0.00 O ATOM 330 CG2 THR A 25 17.168 -0.085 0.360 1.00 0.00 C ATOM 331 H THR A 25 17.414 -0.323 4.865 1.00 0.00 H ATOM 332 HA THR A 25 15.816 0.561 2.918 1.00 0.00 H ATOM 333 HB THR A 25 18.626 0.416 1.858 1.00 0.00 H ATOM 334 HG1 THR A 25 17.745 2.301 0.743 1.00 0.00 H ATOM 335 1HG2 THR A 25 17.771 -0.968 0.210 1.00 0.00 H ATOM 336 2HG2 THR A 25 17.316 0.597 -0.466 1.00 0.00 H ATOM 337 3HG2 THR A 25 16.125 -0.365 0.412 1.00 0.00 H ATOM 338 N LYS A 26 15.318 -1.931 2.765 1.00 0.00 N ATOM 339 CA LYS A 26 15.080 -3.388 2.556 1.00 0.00 C ATOM 340 C LYS A 26 13.835 -3.627 1.719 1.00 0.00 C ATOM 341 O LYS A 26 13.303 -2.740 1.085 1.00 0.00 O ATOM 342 CB LYS A 26 14.893 -4.007 3.939 1.00 0.00 C ATOM 343 CG LYS A 26 13.672 -3.398 4.621 1.00 0.00 C ATOM 344 CD LYS A 26 13.708 -3.730 6.114 1.00 0.00 C ATOM 345 CE LYS A 26 14.806 -2.910 6.801 1.00 0.00 C ATOM 346 NZ LYS A 26 15.596 -3.904 7.578 1.00 0.00 N ATOM 347 H LYS A 26 14.573 -1.328 2.980 1.00 0.00 H ATOM 348 HA LYS A 26 15.935 -3.837 2.078 1.00 0.00 H ATOM 349 1HB LYS A 26 14.749 -5.073 3.835 1.00 0.00 H ATOM 350 2HB LYS A 26 15.766 -3.826 4.531 1.00 0.00 H ATOM 351 1HG LYS A 26 13.682 -2.329 4.484 1.00 0.00 H ATOM 352 2HG LYS A 26 12.774 -3.809 4.186 1.00 0.00 H ATOM 353 1HD LYS A 26 12.750 -3.498 6.557 1.00 0.00 H ATOM 354 2HD LYS A 26 13.916 -4.782 6.240 1.00 0.00 H ATOM 355 1HE LYS A 26 15.430 -2.425 6.063 1.00 0.00 H ATOM 356 2HE LYS A 26 14.374 -2.180 7.469 1.00 0.00 H ATOM 357 1HZ LYS A 26 14.950 -4.543 8.082 1.00 0.00 H ATOM 358 2HZ LYS A 26 16.199 -3.405 8.265 1.00 0.00 H ATOM 359 3HZ LYS A 26 16.191 -4.456 6.930 1.00 0.00 H ATOM 360 N TYR A 27 13.379 -4.838 1.724 1.00 0.00 N ATOM 361 CA TYR A 27 12.161 -5.192 0.937 1.00 0.00 C ATOM 362 C TYR A 27 11.133 -5.879 1.841 1.00 0.00 C ATOM 363 O TYR A 27 11.466 -6.758 2.612 1.00 0.00 O ATOM 364 CB TYR A 27 12.653 -6.146 -0.156 1.00 0.00 C ATOM 365 CG TYR A 27 13.920 -5.600 -0.777 1.00 0.00 C ATOM 366 CD1 TYR A 27 13.894 -4.384 -1.476 1.00 0.00 C ATOM 367 CD2 TYR A 27 15.121 -6.312 -0.662 1.00 0.00 C ATOM 368 CE1 TYR A 27 15.072 -3.877 -2.045 1.00 0.00 C ATOM 369 CE2 TYR A 27 16.294 -5.805 -1.235 1.00 0.00 C ATOM 370 CZ TYR A 27 16.268 -4.583 -1.922 1.00 0.00 C ATOM 371 OH TYR A 27 17.425 -4.084 -2.486 1.00 0.00 O ATOM 372 H TYR A 27 13.841 -5.518 2.263 1.00 0.00 H ATOM 373 HA TYR A 27 11.736 -4.309 0.488 1.00 0.00 H ATOM 374 1HB TYR A 27 12.853 -7.117 0.275 1.00 0.00 H ATOM 375 2HB TYR A 27 11.893 -6.242 -0.918 1.00 0.00 H ATOM 376 HD1 TYR A 27 12.969 -3.832 -1.565 1.00 0.00 H ATOM 377 HD2 TYR A 27 15.143 -7.256 -0.140 1.00 0.00 H ATOM 378 HE1 TYR A 27 15.050 -2.958 -2.607 1.00 0.00 H ATOM 379 HE2 TYR A 27 17.210 -6.366 -1.171 1.00 0.00 H ATOM 380 HH TYR A 27 18.131 -4.168 -1.841 1.00 0.00 H ATOM 381 N ILE A 28 9.888 -5.492 1.760 1.00 0.00 N ATOM 382 CA ILE A 28 8.860 -6.137 2.626 1.00 0.00 C ATOM 383 C ILE A 28 7.466 -6.017 1.997 1.00 0.00 C ATOM 384 O ILE A 28 7.284 -5.376 0.982 1.00 0.00 O ATOM 385 CB ILE A 28 8.922 -5.366 3.941 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.764 -3.871 3.654 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.275 -5.620 4.612 1.00 0.00 C ATOM 388 CD1 ILE A 28 9.045 -3.073 4.926 1.00 0.00 C ATOM 389 H ILE A 28 9.632 -4.781 1.137 1.00 0.00 H ATOM 390 HA ILE A 28 9.108 -7.172 2.796 1.00 0.00 H ATOM 391 HB ILE A 28 8.127 -5.697 4.593 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.462 -3.577 2.883 1.00 0.00 H ATOM 393 2HG1 ILE A 28 7.756 -3.672 3.323 1.00 0.00 H ATOM 394 1HG2 ILE A 28 11.052 -5.109 4.061 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.478 -6.682 4.622 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.250 -5.248 5.627 1.00 0.00 H ATOM 397 1HD1 ILE A 28 8.580 -3.563 5.769 1.00 0.00 H ATOM 398 2HD1 ILE A 28 8.642 -2.077 4.821 1.00 0.00 H ATOM 399 3HD1 ILE A 28 10.111 -3.016 5.086 1.00 0.00 H ATOM 400 N THR A 29 6.484 -6.636 2.598 1.00 0.00 N ATOM 401 CA THR A 29 5.097 -6.570 2.046 1.00 0.00 C ATOM 402 C THR A 29 4.239 -5.616 2.877 1.00 0.00 C ATOM 403 O THR A 29 4.241 -5.660 4.092 1.00 0.00 O ATOM 404 CB THR A 29 4.568 -7.999 2.156 1.00 0.00 C ATOM 405 OG1 THR A 29 5.295 -8.841 1.272 1.00 0.00 O ATOM 406 CG2 THR A 29 3.088 -8.024 1.785 1.00 0.00 C ATOM 407 H THR A 29 6.659 -7.148 3.415 1.00 0.00 H ATOM 408 HA THR A 29 5.107 -6.260 1.012 1.00 0.00 H ATOM 409 HB THR A 29 4.686 -8.350 3.170 1.00 0.00 H ATOM 410 HG1 THR A 29 4.914 -8.751 0.396 1.00 0.00 H ATOM 411 1HG2 THR A 29 2.549 -8.636 2.493 1.00 0.00 H ATOM 412 2HG2 THR A 29 2.974 -8.436 0.793 1.00 0.00 H ATOM 413 3HG2 THR A 29 2.695 -7.018 1.804 1.00 0.00 H ATOM 414 N MET A 30 3.514 -4.746 2.231 1.00 0.00 N ATOM 415 CA MET A 30 2.668 -3.784 2.971 1.00 0.00 C ATOM 416 C MET A 30 1.191 -4.174 2.867 1.00 0.00 C ATOM 417 O MET A 30 0.685 -4.468 1.802 1.00 0.00 O ATOM 418 CB MET A 30 2.914 -2.458 2.250 1.00 0.00 C ATOM 419 CG MET A 30 2.935 -1.315 3.254 1.00 0.00 C ATOM 420 SD MET A 30 1.377 -1.290 4.171 1.00 0.00 S ATOM 421 CE MET A 30 2.099 -1.039 5.808 1.00 0.00 C ATOM 422 H MET A 30 3.535 -4.715 1.260 1.00 0.00 H ATOM 423 HA MET A 30 2.975 -3.713 3.997 1.00 0.00 H ATOM 424 1HB MET A 30 3.863 -2.501 1.734 1.00 0.00 H ATOM 425 2HB MET A 30 2.125 -2.288 1.533 1.00 0.00 H ATOM 426 1HG MET A 30 3.757 -1.457 3.938 1.00 0.00 H ATOM 427 2HG MET A 30 3.061 -0.380 2.730 1.00 0.00 H ATOM 428 1HE MET A 30 1.587 -0.229 6.308 1.00 0.00 H ATOM 429 2HE MET A 30 3.144 -0.792 5.704 1.00 0.00 H ATOM 430 3HE MET A 30 2.001 -1.946 6.383 1.00 0.00 H ATOM 431 N PHE A 31 0.495 -4.155 3.966 1.00 0.00 N ATOM 432 CA PHE A 31 -0.953 -4.495 3.949 1.00 0.00 C ATOM 433 C PHE A 31 -1.756 -3.280 4.429 1.00 0.00 C ATOM 434 O PHE A 31 -1.220 -2.392 5.063 1.00 0.00 O ATOM 435 CB PHE A 31 -1.094 -5.646 4.944 1.00 0.00 C ATOM 436 CG PHE A 31 -1.659 -6.861 4.251 1.00 0.00 C ATOM 437 CD1 PHE A 31 -0.803 -7.889 3.847 1.00 0.00 C ATOM 438 CD2 PHE A 31 -3.036 -6.964 4.022 1.00 0.00 C ATOM 439 CE1 PHE A 31 -1.321 -9.024 3.211 1.00 0.00 C ATOM 440 CE2 PHE A 31 -3.556 -8.098 3.385 1.00 0.00 C ATOM 441 CZ PHE A 31 -2.699 -9.129 2.980 1.00 0.00 C ATOM 442 H PHE A 31 0.926 -3.909 4.810 1.00 0.00 H ATOM 443 HA PHE A 31 -1.260 -4.806 2.960 1.00 0.00 H ATOM 444 1HB PHE A 31 -0.125 -5.886 5.354 1.00 0.00 H ATOM 445 2HB PHE A 31 -1.756 -5.351 5.743 1.00 0.00 H ATOM 446 HD1 PHE A 31 0.260 -7.805 4.024 1.00 0.00 H ATOM 447 HD2 PHE A 31 -3.696 -6.169 4.334 1.00 0.00 H ATOM 448 HE1 PHE A 31 -0.659 -9.819 2.900 1.00 0.00 H ATOM 449 HE2 PHE A 31 -4.618 -8.178 3.208 1.00 0.00 H ATOM 450 HZ PHE A 31 -3.099 -10.003 2.490 1.00 0.00 H ATOM 451 N GLY A 32 -3.030 -3.224 4.153 1.00 0.00 N ATOM 452 CA GLY A 32 -3.827 -2.054 4.625 1.00 0.00 C ATOM 453 C GLY A 32 -5.023 -1.810 3.702 1.00 0.00 C ATOM 454 O GLY A 32 -5.101 -2.335 2.610 1.00 0.00 O ATOM 455 H GLY A 32 -3.462 -3.946 3.649 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.181 -2.245 5.627 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.198 -1.176 4.630 1.00 0.00 H ATOM 458 N MET A 33 -5.958 -1.007 4.143 1.00 0.00 N ATOM 459 CA MET A 33 -7.157 -0.712 3.308 1.00 0.00 C ATOM 460 C MET A 33 -6.922 0.560 2.490 1.00 0.00 C ATOM 461 O MET A 33 -6.648 1.615 3.027 1.00 0.00 O ATOM 462 CB MET A 33 -8.295 -0.521 4.321 1.00 0.00 C ATOM 463 CG MET A 33 -9.383 0.400 3.752 1.00 0.00 C ATOM 464 SD MET A 33 -10.563 0.821 5.062 1.00 0.00 S ATOM 465 CE MET A 33 -10.553 2.615 4.818 1.00 0.00 C ATOM 466 H MET A 33 -5.868 -0.596 5.028 1.00 0.00 H ATOM 467 HA MET A 33 -7.378 -1.543 2.658 1.00 0.00 H ATOM 468 1HB MET A 33 -8.729 -1.482 4.549 1.00 0.00 H ATOM 469 2HB MET A 33 -7.897 -0.085 5.225 1.00 0.00 H ATOM 470 1HG MET A 33 -8.932 1.305 3.373 1.00 0.00 H ATOM 471 2HG MET A 33 -9.902 -0.106 2.951 1.00 0.00 H ATOM 472 1HE MET A 33 -11.565 2.991 4.887 1.00 0.00 H ATOM 473 2HE MET A 33 -10.153 2.845 3.844 1.00 0.00 H ATOM 474 3HE MET A 33 -9.937 3.077 5.576 1.00 0.00 H ATOM 475 N LEU A 34 -7.030 0.469 1.194 1.00 0.00 N ATOM 476 CA LEU A 34 -6.816 1.668 0.344 1.00 0.00 C ATOM 477 C LEU A 34 -7.595 2.863 0.889 1.00 0.00 C ATOM 478 O LEU A 34 -8.798 2.813 1.052 1.00 0.00 O ATOM 479 CB LEU A 34 -7.345 1.275 -1.032 1.00 0.00 C ATOM 480 CG LEU A 34 -6.496 1.962 -2.093 1.00 0.00 C ATOM 481 CD1 LEU A 34 -6.391 1.064 -3.328 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.138 3.298 -2.486 1.00 0.00 C ATOM 483 H LEU A 34 -7.250 -0.387 0.779 1.00 0.00 H ATOM 484 HA LEU A 34 -5.765 1.900 0.278 1.00 0.00 H ATOM 485 1HB LEU A 34 -7.282 0.203 -1.154 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.372 1.593 -1.132 1.00 0.00 H ATOM 487 HG LEU A 34 -5.512 2.138 -1.686 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -6.544 1.657 -4.218 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -7.145 0.293 -3.276 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -5.413 0.609 -3.361 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -6.453 3.857 -3.106 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -7.363 3.866 -1.595 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -8.050 3.113 -3.035 1.00 0.00 H ATOM 494 N VAL A 35 -6.920 3.946 1.151 1.00 0.00 N ATOM 495 CA VAL A 35 -7.623 5.156 1.664 1.00 0.00 C ATOM 496 C VAL A 35 -8.132 5.973 0.479 1.00 0.00 C ATOM 497 O VAL A 35 -9.208 6.535 0.509 1.00 0.00 O ATOM 498 CB VAL A 35 -6.572 5.944 2.448 1.00 0.00 C ATOM 499 CG1 VAL A 35 -7.172 7.271 2.916 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.129 5.131 3.667 1.00 0.00 C ATOM 501 H VAL A 35 -5.951 3.967 0.994 1.00 0.00 H ATOM 502 HA VAL A 35 -8.439 4.874 2.311 1.00 0.00 H ATOM 503 HB VAL A 35 -5.720 6.139 1.813 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -6.450 8.062 2.778 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -7.434 7.201 3.962 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -8.058 7.491 2.338 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -6.572 4.147 3.623 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -6.451 5.631 4.568 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -5.053 5.043 3.670 1.00 0.00 H ATOM 510 N SER A 36 -7.362 6.030 -0.574 1.00 0.00 N ATOM 511 CA SER A 36 -7.797 6.796 -1.776 1.00 0.00 C ATOM 512 C SER A 36 -6.774 6.648 -2.902 1.00 0.00 C ATOM 513 O SER A 36 -5.732 6.039 -2.740 1.00 0.00 O ATOM 514 CB SER A 36 -7.881 8.251 -1.325 1.00 0.00 C ATOM 515 OG SER A 36 -6.587 8.837 -1.383 1.00 0.00 O ATOM 516 H SER A 36 -6.500 5.558 -0.576 1.00 0.00 H ATOM 517 HA SER A 36 -8.767 6.459 -2.105 1.00 0.00 H ATOM 518 1HB SER A 36 -8.545 8.795 -1.976 1.00 0.00 H ATOM 519 2HB SER A 36 -8.259 8.290 -0.315 1.00 0.00 H ATOM 520 HG SER A 36 -6.215 8.821 -0.499 1.00 0.00 H ATOM 521 N CYS A 37 -7.071 7.203 -4.041 1.00 0.00 N ATOM 522 CA CYS A 37 -6.133 7.103 -5.194 1.00 0.00 C ATOM 523 C CYS A 37 -5.997 8.466 -5.882 1.00 0.00 C ATOM 524 O CYS A 37 -6.968 9.162 -6.102 1.00 0.00 O ATOM 525 CB CYS A 37 -6.786 6.077 -6.129 1.00 0.00 C ATOM 526 SG CYS A 37 -6.139 6.257 -7.813 1.00 0.00 S ATOM 527 H CYS A 37 -7.918 7.689 -4.138 1.00 0.00 H ATOM 528 HA CYS A 37 -5.169 6.744 -4.866 1.00 0.00 H ATOM 529 1HB CYS A 37 -6.573 5.081 -5.771 1.00 0.00 H ATOM 530 2HB CYS A 37 -7.855 6.232 -6.136 1.00 0.00 H ATOM 531 HG CYS A 37 -6.717 6.859 -8.289 1.00 0.00 H ATOM 532 N SER A 38 -4.798 8.850 -6.227 1.00 0.00 N ATOM 533 CA SER A 38 -4.604 10.166 -6.905 1.00 0.00 C ATOM 534 C SER A 38 -3.554 10.048 -8.013 1.00 0.00 C ATOM 535 O SER A 38 -2.399 9.764 -7.763 1.00 0.00 O ATOM 536 CB SER A 38 -4.123 11.113 -5.808 1.00 0.00 C ATOM 537 OG SER A 38 -3.406 10.370 -4.831 1.00 0.00 O ATOM 538 H SER A 38 -4.025 8.272 -6.043 1.00 0.00 H ATOM 539 HA SER A 38 -5.539 10.520 -7.312 1.00 0.00 H ATOM 540 1HB SER A 38 -3.473 11.859 -6.233 1.00 0.00 H ATOM 541 2HB SER A 38 -4.977 11.597 -5.353 1.00 0.00 H ATOM 542 HG SER A 38 -2.961 9.648 -5.279 1.00 0.00 H ATOM 543 N PHE A 39 -3.949 10.269 -9.238 1.00 0.00 N ATOM 544 CA PHE A 39 -2.981 10.176 -10.368 1.00 0.00 C ATOM 545 C PHE A 39 -2.305 11.530 -10.590 1.00 0.00 C ATOM 546 O PHE A 39 -1.571 11.721 -11.540 1.00 0.00 O ATOM 547 CB PHE A 39 -3.831 9.795 -11.580 1.00 0.00 C ATOM 548 CG PHE A 39 -4.892 10.846 -11.789 1.00 0.00 C ATOM 549 CD1 PHE A 39 -4.541 12.101 -12.300 1.00 0.00 C ATOM 550 CD2 PHE A 39 -6.225 10.569 -11.467 1.00 0.00 C ATOM 551 CE1 PHE A 39 -5.522 13.079 -12.490 1.00 0.00 C ATOM 552 CE2 PHE A 39 -7.208 11.548 -11.657 1.00 0.00 C ATOM 553 CZ PHE A 39 -6.857 12.803 -12.170 1.00 0.00 C ATOM 554 H PHE A 39 -4.885 10.499 -9.414 1.00 0.00 H ATOM 555 HA PHE A 39 -2.245 9.412 -10.177 1.00 0.00 H ATOM 556 1HB PHE A 39 -3.203 9.735 -12.458 1.00 0.00 H ATOM 557 2HB PHE A 39 -4.301 8.839 -11.406 1.00 0.00 H ATOM 558 HD1 PHE A 39 -3.511 12.313 -12.548 1.00 0.00 H ATOM 559 HD2 PHE A 39 -6.496 9.601 -11.072 1.00 0.00 H ATOM 560 HE1 PHE A 39 -5.249 14.046 -12.884 1.00 0.00 H ATOM 561 HE2 PHE A 39 -8.237 11.335 -11.409 1.00 0.00 H ATOM 562 HZ PHE A 39 -7.614 13.559 -12.316 1.00 0.00 H ATOM 563 N ASP A 40 -2.541 12.473 -9.718 1.00 0.00 N ATOM 564 CA ASP A 40 -1.905 13.811 -9.878 1.00 0.00 C ATOM 565 C ASP A 40 -0.426 13.637 -10.234 1.00 0.00 C ATOM 566 O ASP A 40 -0.011 13.889 -11.348 1.00 0.00 O ATOM 567 CB ASP A 40 -2.058 14.493 -8.516 1.00 0.00 C ATOM 568 CG ASP A 40 -1.640 15.962 -8.626 1.00 0.00 C ATOM 569 OD1 ASP A 40 -0.448 16.216 -8.671 1.00 0.00 O ATOM 570 OD2 ASP A 40 -2.520 16.807 -8.663 1.00 0.00 O ATOM 571 H ASP A 40 -3.134 12.299 -8.957 1.00 0.00 H ATOM 572 HA ASP A 40 -2.412 14.384 -10.639 1.00 0.00 H ATOM 573 1HB ASP A 40 -3.089 14.435 -8.197 1.00 0.00 H ATOM 574 2HB ASP A 40 -1.431 13.997 -7.791 1.00 0.00 H ATOM 575 N LYS A 41 0.371 13.202 -9.296 1.00 0.00 N ATOM 576 CA LYS A 41 1.817 13.007 -9.579 1.00 0.00 C ATOM 577 C LYS A 41 2.007 12.114 -10.807 1.00 0.00 C ATOM 578 O LYS A 41 1.648 10.954 -10.793 1.00 0.00 O ATOM 579 CB LYS A 41 2.372 12.313 -8.333 1.00 0.00 C ATOM 580 CG LYS A 41 2.762 13.358 -7.290 1.00 0.00 C ATOM 581 CD LYS A 41 3.941 14.179 -7.809 1.00 0.00 C ATOM 582 CE LYS A 41 3.942 15.550 -7.135 1.00 0.00 C ATOM 583 NZ LYS A 41 3.509 16.503 -8.196 1.00 0.00 N ATOM 584 H LYS A 41 0.020 13.003 -8.407 1.00 0.00 H ATOM 585 HA LYS A 41 2.302 13.957 -9.722 1.00 0.00 H ATOM 586 1HB LYS A 41 1.619 11.657 -7.923 1.00 0.00 H ATOM 587 2HB LYS A 41 3.244 11.736 -8.603 1.00 0.00 H ATOM 588 1HG LYS A 41 1.920 14.009 -7.099 1.00 0.00 H ATOM 589 2HG LYS A 41 3.048 12.862 -6.375 1.00 0.00 H ATOM 590 1HD LYS A 41 4.864 13.664 -7.584 1.00 0.00 H ATOM 591 2HD LYS A 41 3.851 14.305 -8.877 1.00 0.00 H ATOM 592 1HE LYS A 41 3.243 15.560 -6.309 1.00 0.00 H ATOM 593 2HE LYS A 41 4.935 15.801 -6.793 1.00 0.00 H ATOM 594 1HZ LYS A 41 4.259 16.593 -8.910 1.00 0.00 H ATOM 595 2HZ LYS A 41 3.322 17.433 -7.770 1.00 0.00 H ATOM 596 3HZ LYS A 41 2.644 16.147 -8.649 1.00 0.00 H ATOM 597 N PRO A 42 2.580 12.687 -11.828 1.00 0.00 N ATOM 598 CA PRO A 42 2.840 11.933 -13.078 1.00 0.00 C ATOM 599 C PRO A 42 3.929 10.881 -12.853 1.00 0.00 C ATOM 600 O PRO A 42 4.147 10.014 -13.675 1.00 0.00 O ATOM 601 CB PRO A 42 3.312 13.004 -14.051 1.00 0.00 C ATOM 602 CG PRO A 42 3.854 14.081 -13.181 1.00 0.00 C ATOM 603 CD PRO A 42 3.035 14.073 -11.922 1.00 0.00 C ATOM 604 HA PRO A 42 1.942 11.485 -13.442 1.00 0.00 H ATOM 605 1HB PRO A 42 4.085 12.610 -14.700 1.00 0.00 H ATOM 606 2HB PRO A 42 2.484 13.378 -14.633 1.00 0.00 H ATOM 607 1HG PRO A 42 4.885 13.874 -12.950 1.00 0.00 H ATOM 608 2HG PRO A 42 3.763 15.033 -13.671 1.00 0.00 H ATOM 609 1HD PRO A 42 3.645 14.340 -11.070 1.00 0.00 H ATOM 610 2HD PRO A 42 2.189 14.738 -12.013 1.00 0.00 H ATOM 611 N ALA A 43 4.620 10.951 -11.746 1.00 0.00 N ATOM 612 CA ALA A 43 5.698 9.955 -11.479 1.00 0.00 C ATOM 613 C ALA A 43 5.100 8.615 -11.059 1.00 0.00 C ATOM 614 O ALA A 43 5.745 7.586 -11.119 1.00 0.00 O ATOM 615 CB ALA A 43 6.532 10.558 -10.348 1.00 0.00 C ATOM 616 H ALA A 43 4.434 11.659 -11.095 1.00 0.00 H ATOM 617 HA ALA A 43 6.303 9.827 -12.352 1.00 0.00 H ATOM 618 1HB ALA A 43 7.549 10.694 -10.685 1.00 0.00 H ATOM 619 2HB ALA A 43 6.520 9.893 -9.498 1.00 0.00 H ATOM 620 3HB ALA A 43 6.115 11.513 -10.064 1.00 0.00 H ATOM 621 N PHE A 44 3.871 8.621 -10.646 1.00 0.00 N ATOM 622 CA PHE A 44 3.212 7.347 -10.228 1.00 0.00 C ATOM 623 C PHE A 44 1.784 7.608 -9.744 1.00 0.00 C ATOM 624 O PHE A 44 1.198 8.635 -10.021 1.00 0.00 O ATOM 625 CB PHE A 44 4.069 6.796 -9.086 1.00 0.00 C ATOM 626 CG PHE A 44 4.235 7.847 -8.006 1.00 0.00 C ATOM 627 CD1 PHE A 44 5.499 8.383 -7.736 1.00 0.00 C ATOM 628 CD2 PHE A 44 3.123 8.290 -7.274 1.00 0.00 C ATOM 629 CE1 PHE A 44 5.657 9.352 -6.747 1.00 0.00 C ATOM 630 CE2 PHE A 44 3.282 9.261 -6.280 1.00 0.00 C ATOM 631 CZ PHE A 44 4.549 9.793 -6.015 1.00 0.00 C ATOM 632 H PHE A 44 3.381 9.466 -10.619 1.00 0.00 H ATOM 633 HA PHE A 44 3.204 6.647 -11.048 1.00 0.00 H ATOM 634 1HB PHE A 44 3.587 5.925 -8.669 1.00 0.00 H ATOM 635 2HB PHE A 44 5.039 6.517 -9.470 1.00 0.00 H ATOM 636 HD1 PHE A 44 6.356 8.048 -8.287 1.00 0.00 H ATOM 637 HD2 PHE A 44 2.147 7.881 -7.473 1.00 0.00 H ATOM 638 HE1 PHE A 44 6.637 9.757 -6.551 1.00 0.00 H ATOM 639 HE2 PHE A 44 2.425 9.601 -5.717 1.00 0.00 H ATOM 640 HZ PHE A 44 4.671 10.544 -5.248 1.00 0.00 H ATOM 641 N ILE A 45 1.222 6.676 -9.021 1.00 0.00 N ATOM 642 CA ILE A 45 -0.169 6.854 -8.511 1.00 0.00 C ATOM 643 C ILE A 45 -0.150 7.009 -6.986 1.00 0.00 C ATOM 644 O ILE A 45 -0.127 6.034 -6.262 1.00 0.00 O ATOM 645 CB ILE A 45 -0.908 5.569 -8.885 1.00 0.00 C ATOM 646 CG1 ILE A 45 -0.564 5.157 -10.326 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.418 5.786 -8.742 1.00 0.00 C ATOM 648 CD1 ILE A 45 -1.475 5.868 -11.330 1.00 0.00 C ATOM 649 H ILE A 45 1.717 5.856 -8.813 1.00 0.00 H ATOM 650 HA ILE A 45 -0.640 7.701 -8.979 1.00 0.00 H ATOM 651 HB ILE A 45 -0.603 4.782 -8.210 1.00 0.00 H ATOM 652 1HG1 ILE A 45 0.463 5.405 -10.542 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -0.696 4.098 -10.421 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -2.936 4.864 -8.961 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -2.739 6.552 -9.431 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -2.643 6.095 -7.733 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -1.378 6.936 -11.212 1.00 0.00 H ATOM 658 2HD1 ILE A 45 -2.500 5.576 -11.154 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -1.189 5.587 -12.334 1.00 0.00 H ATOM 660 N SER A 46 -0.163 8.215 -6.486 1.00 0.00 N ATOM 661 CA SER A 46 -0.148 8.393 -5.003 1.00 0.00 C ATOM 662 C SER A 46 -1.205 7.487 -4.365 1.00 0.00 C ATOM 663 O SER A 46 -2.388 7.756 -4.429 1.00 0.00 O ATOM 664 CB SER A 46 -0.480 9.867 -4.757 1.00 0.00 C ATOM 665 OG SER A 46 -0.565 10.549 -6.002 1.00 0.00 O ATOM 666 H SER A 46 -0.184 8.996 -7.078 1.00 0.00 H ATOM 667 HA SER A 46 0.830 8.164 -4.609 1.00 0.00 H ATOM 668 1HB SER A 46 -1.425 9.943 -4.247 1.00 0.00 H ATOM 669 2HB SER A 46 0.294 10.312 -4.142 1.00 0.00 H ATOM 670 HG SER A 46 0.086 11.255 -5.998 1.00 0.00 H ATOM 671 N PHE A 47 -0.787 6.409 -3.758 1.00 0.00 N ATOM 672 CA PHE A 47 -1.769 5.481 -3.125 1.00 0.00 C ATOM 673 C PHE A 47 -1.681 5.569 -1.597 1.00 0.00 C ATOM 674 O PHE A 47 -0.673 5.235 -1.009 1.00 0.00 O ATOM 675 CB PHE A 47 -1.346 4.085 -3.589 1.00 0.00 C ATOM 676 CG PHE A 47 -2.232 3.624 -4.723 1.00 0.00 C ATOM 677 CD1 PHE A 47 -2.426 2.254 -4.944 1.00 0.00 C ATOM 678 CD2 PHE A 47 -2.854 4.562 -5.555 1.00 0.00 C ATOM 679 CE1 PHE A 47 -3.242 1.823 -5.996 1.00 0.00 C ATOM 680 CE2 PHE A 47 -3.671 4.131 -6.606 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.865 2.762 -6.827 1.00 0.00 C ATOM 682 H PHE A 47 0.170 6.206 -3.723 1.00 0.00 H ATOM 683 HA PHE A 47 -2.770 5.698 -3.467 1.00 0.00 H ATOM 684 1HB PHE A 47 -0.320 4.115 -3.924 1.00 0.00 H ATOM 685 2HB PHE A 47 -1.433 3.393 -2.764 1.00 0.00 H ATOM 686 HD1 PHE A 47 -1.946 1.530 -4.302 1.00 0.00 H ATOM 687 HD2 PHE A 47 -2.705 5.618 -5.385 1.00 0.00 H ATOM 688 HE1 PHE A 47 -3.391 0.767 -6.167 1.00 0.00 H ATOM 689 HE2 PHE A 47 -4.150 4.854 -7.248 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.496 2.430 -7.640 1.00 0.00 H ATOM 691 N VAL A 48 -2.729 5.999 -0.949 1.00 0.00 N ATOM 692 CA VAL A 48 -2.694 6.084 0.544 1.00 0.00 C ATOM 693 C VAL A 48 -3.436 4.897 1.139 1.00 0.00 C ATOM 694 O VAL A 48 -4.593 4.659 0.853 1.00 0.00 O ATOM 695 CB VAL A 48 -3.384 7.402 0.896 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.657 7.469 2.403 1.00 0.00 C ATOM 697 CG2 VAL A 48 -2.462 8.553 0.506 1.00 0.00 C ATOM 698 H VAL A 48 -3.543 6.254 -1.439 1.00 0.00 H ATOM 699 HA VAL A 48 -1.673 6.095 0.903 1.00 0.00 H ATOM 700 HB VAL A 48 -4.314 7.482 0.355 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -4.603 7.960 2.575 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -2.869 8.028 2.887 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -3.690 6.470 2.813 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -2.428 8.638 -0.569 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -1.470 8.356 0.885 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -2.834 9.473 0.930 1.00 0.00 H ATOM 707 N PHE A 49 -2.760 4.142 1.952 1.00 0.00 N ATOM 708 CA PHE A 49 -3.390 2.944 2.571 1.00 0.00 C ATOM 709 C PHE A 49 -3.563 3.130 4.074 1.00 0.00 C ATOM 710 O PHE A 49 -3.209 4.147 4.635 1.00 0.00 O ATOM 711 CB PHE A 49 -2.410 1.812 2.297 1.00 0.00 C ATOM 712 CG PHE A 49 -2.753 1.183 0.981 1.00 0.00 C ATOM 713 CD1 PHE A 49 -2.271 1.745 -0.203 1.00 0.00 C ATOM 714 CD2 PHE A 49 -3.561 0.046 0.943 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.597 1.168 -1.430 1.00 0.00 C ATOM 716 CE2 PHE A 49 -3.889 -0.534 -0.281 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.408 0.025 -1.473 1.00 0.00 C ATOM 718 H PHE A 49 -1.825 4.357 2.142 1.00 0.00 H ATOM 719 HA PHE A 49 -4.337 2.729 2.104 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.406 2.206 2.260 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.481 1.072 3.080 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.646 2.625 -0.169 1.00 0.00 H ATOM 723 HD2 PHE A 49 -3.931 -0.384 1.863 1.00 0.00 H ATOM 724 HE1 PHE A 49 -2.227 1.605 -2.342 1.00 0.00 H ATOM 725 HE2 PHE A 49 -4.513 -1.411 -0.304 1.00 0.00 H ATOM 726 HZ PHE A 49 -3.660 -0.422 -2.423 1.00 0.00 H ATOM 727 N SER A 50 -4.103 2.140 4.726 1.00 0.00 N ATOM 728 CA SER A 50 -4.301 2.241 6.201 1.00 0.00 C ATOM 729 C SER A 50 -4.448 0.843 6.808 1.00 0.00 C ATOM 730 O SER A 50 -5.395 0.133 6.531 1.00 0.00 O ATOM 731 CB SER A 50 -5.591 3.039 6.378 1.00 0.00 C ATOM 732 OG SER A 50 -6.669 2.140 6.602 1.00 0.00 O ATOM 733 H SER A 50 -4.375 1.325 4.243 1.00 0.00 H ATOM 734 HA SER A 50 -3.473 2.768 6.653 1.00 0.00 H ATOM 735 1HB SER A 50 -5.496 3.697 7.226 1.00 0.00 H ATOM 736 2HB SER A 50 -5.777 3.625 5.489 1.00 0.00 H ATOM 737 HG SER A 50 -7.060 2.351 7.453 1.00 0.00 H ATOM 738 N ASP A 51 -3.521 0.437 7.635 1.00 0.00 N ATOM 739 CA ASP A 51 -3.618 -0.917 8.252 1.00 0.00 C ATOM 740 C ASP A 51 -3.724 -0.802 9.777 1.00 0.00 C ATOM 741 O ASP A 51 -3.752 0.281 10.328 1.00 0.00 O ATOM 742 CB ASP A 51 -2.324 -1.629 7.854 1.00 0.00 C ATOM 743 CG ASP A 51 -1.124 -0.735 8.178 1.00 0.00 C ATOM 744 OD1 ASP A 51 -0.889 -0.493 9.351 1.00 0.00 O ATOM 745 OD2 ASP A 51 -0.459 -0.311 7.248 1.00 0.00 O ATOM 746 H ASP A 51 -2.764 1.022 7.847 1.00 0.00 H ATOM 747 HA ASP A 51 -4.467 -1.451 7.857 1.00 0.00 H ATOM 748 1HB ASP A 51 -2.240 -2.556 8.403 1.00 0.00 H ATOM 749 2HB ASP A 51 -2.339 -1.838 6.795 1.00 0.00 H ATOM 750 N PHE A 52 -3.784 -1.913 10.459 1.00 0.00 N ATOM 751 CA PHE A 52 -3.891 -1.875 11.945 1.00 0.00 C ATOM 752 C PHE A 52 -2.496 -1.721 12.566 1.00 0.00 C ATOM 753 O PHE A 52 -2.320 -1.039 13.556 1.00 0.00 O ATOM 754 CB PHE A 52 -4.535 -3.220 12.314 1.00 0.00 C ATOM 755 CG PHE A 52 -4.051 -3.697 13.665 1.00 0.00 C ATOM 756 CD1 PHE A 52 -3.717 -5.043 13.848 1.00 0.00 C ATOM 757 CD2 PHE A 52 -3.936 -2.795 14.731 1.00 0.00 C ATOM 758 CE1 PHE A 52 -3.268 -5.490 15.096 1.00 0.00 C ATOM 759 CE2 PHE A 52 -3.486 -3.241 15.979 1.00 0.00 C ATOM 760 CZ PHE A 52 -3.153 -4.589 16.162 1.00 0.00 C ATOM 761 H PHE A 52 -3.762 -2.774 9.993 1.00 0.00 H ATOM 762 HA PHE A 52 -4.531 -1.063 12.254 1.00 0.00 H ATOM 763 1HB PHE A 52 -5.608 -3.102 12.342 1.00 0.00 H ATOM 764 2HB PHE A 52 -4.279 -3.953 11.563 1.00 0.00 H ATOM 765 HD1 PHE A 52 -3.806 -5.738 13.027 1.00 0.00 H ATOM 766 HD2 PHE A 52 -4.193 -1.755 14.589 1.00 0.00 H ATOM 767 HE1 PHE A 52 -3.010 -6.529 15.238 1.00 0.00 H ATOM 768 HE2 PHE A 52 -3.398 -2.547 16.802 1.00 0.00 H ATOM 769 HZ PHE A 52 -2.807 -4.934 17.125 1.00 0.00 H ATOM 770 N THR A 53 -1.507 -2.350 11.990 1.00 0.00 N ATOM 771 CA THR A 53 -0.125 -2.240 12.544 1.00 0.00 C ATOM 772 C THR A 53 0.165 -0.798 12.968 1.00 0.00 C ATOM 773 O THR A 53 -0.263 0.145 12.331 1.00 0.00 O ATOM 774 CB THR A 53 0.798 -2.651 11.394 1.00 0.00 C ATOM 775 OG1 THR A 53 0.113 -2.500 10.158 1.00 0.00 O ATOM 776 CG2 THR A 53 1.223 -4.109 11.570 1.00 0.00 C ATOM 777 H THR A 53 -1.673 -2.893 11.192 1.00 0.00 H ATOM 778 HA THR A 53 0.002 -2.913 13.376 1.00 0.00 H ATOM 779 HB THR A 53 1.675 -2.025 11.399 1.00 0.00 H ATOM 780 HG1 THR A 53 0.457 -3.156 9.546 1.00 0.00 H ATOM 781 1HG2 THR A 53 0.389 -4.757 11.344 1.00 0.00 H ATOM 782 2HG2 THR A 53 1.542 -4.270 12.588 1.00 0.00 H ATOM 783 3HG2 THR A 53 2.041 -4.328 10.898 1.00 0.00 H ATOM 784 N LYS A 54 0.889 -0.618 14.041 1.00 0.00 N ATOM 785 CA LYS A 54 1.204 0.765 14.503 1.00 0.00 C ATOM 786 C LYS A 54 2.546 1.226 13.927 1.00 0.00 C ATOM 787 O LYS A 54 3.567 0.596 14.121 1.00 0.00 O ATOM 788 CB LYS A 54 1.282 0.665 16.026 1.00 0.00 C ATOM 789 CG LYS A 54 0.045 1.318 16.648 1.00 0.00 C ATOM 790 CD LYS A 54 0.431 1.993 17.965 1.00 0.00 C ATOM 791 CE LYS A 54 0.495 0.943 19.076 1.00 0.00 C ATOM 792 NZ LYS A 54 1.791 1.192 19.767 1.00 0.00 N ATOM 793 H LYS A 54 1.225 -1.391 14.540 1.00 0.00 H ATOM 794 HA LYS A 54 0.416 1.445 14.219 1.00 0.00 H ATOM 795 1HB LYS A 54 1.324 -0.376 16.316 1.00 0.00 H ATOM 796 2HB LYS A 54 2.168 1.171 16.376 1.00 0.00 H ATOM 797 1HG LYS A 54 -0.352 2.056 15.966 1.00 0.00 H ATOM 798 2HG LYS A 54 -0.702 0.563 16.837 1.00 0.00 H ATOM 799 1HD LYS A 54 1.397 2.464 17.858 1.00 0.00 H ATOM 800 2HD LYS A 54 -0.307 2.738 18.220 1.00 0.00 H ATOM 801 1HE LYS A 54 -0.331 1.071 19.762 1.00 0.00 H ATOM 802 2HE LYS A 54 0.487 -0.051 18.655 1.00 0.00 H ATOM 803 1HZ LYS A 54 2.574 1.038 19.102 1.00 0.00 H ATOM 804 2HZ LYS A 54 1.885 0.540 20.572 1.00 0.00 H ATOM 805 3HZ LYS A 54 1.818 2.173 20.109 1.00 0.00 H ATOM 806 N ASN A 55 2.552 2.325 13.219 1.00 0.00 N ATOM 807 CA ASN A 55 3.828 2.827 12.630 1.00 0.00 C ATOM 808 C ASN A 55 4.864 3.080 13.731 1.00 0.00 C ATOM 809 O ASN A 55 4.537 3.515 14.817 1.00 0.00 O ATOM 810 CB ASN A 55 3.448 4.140 11.940 1.00 0.00 C ATOM 811 CG ASN A 55 4.709 4.965 11.678 1.00 0.00 C ATOM 812 OD1 ASN A 55 4.817 6.090 12.124 1.00 0.00 O ATOM 813 ND2 ASN A 55 5.677 4.450 10.970 1.00 0.00 N ATOM 814 H ASN A 55 1.716 2.820 13.073 1.00 0.00 H ATOM 815 HA ASN A 55 4.210 2.128 11.906 1.00 0.00 H ATOM 816 1HB ASN A 55 2.957 3.923 11.001 1.00 0.00 H ATOM 817 2HB ASN A 55 2.780 4.700 12.575 1.00 0.00 H ATOM 818 1HD2 ASN A 55 5.592 3.541 10.613 1.00 0.00 H ATOM 819 2HD2 ASN A 55 6.487 4.972 10.795 1.00 0.00 H ATOM 820 N ASP A 56 6.113 2.820 13.453 1.00 0.00 N ATOM 821 CA ASP A 56 7.168 3.057 14.476 1.00 0.00 C ATOM 822 C ASP A 56 8.228 4.002 13.906 1.00 0.00 C ATOM 823 O ASP A 56 9.061 4.523 14.621 1.00 0.00 O ATOM 824 CB ASP A 56 7.770 1.680 14.757 1.00 0.00 C ATOM 825 CG ASP A 56 8.640 1.749 16.014 1.00 0.00 C ATOM 826 OD1 ASP A 56 8.156 2.239 17.021 1.00 0.00 O ATOM 827 OD2 ASP A 56 9.775 1.307 15.949 1.00 0.00 O ATOM 828 H ASP A 56 6.360 2.477 12.567 1.00 0.00 H ATOM 829 HA ASP A 56 6.739 3.467 15.375 1.00 0.00 H ATOM 830 1HB ASP A 56 6.974 0.965 14.908 1.00 0.00 H ATOM 831 2HB ASP A 56 8.376 1.374 13.919 1.00 0.00 H ATOM 832 N ILE A 57 8.206 4.220 12.619 1.00 0.00 N ATOM 833 CA ILE A 57 9.199 5.111 11.991 1.00 0.00 C ATOM 834 C ILE A 57 8.654 6.525 11.876 1.00 0.00 C ATOM 835 O ILE A 57 7.473 6.782 11.998 1.00 0.00 O ATOM 836 CB ILE A 57 9.447 4.466 10.629 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.560 3.438 10.800 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.832 5.513 9.591 1.00 0.00 C ATOM 839 CD1 ILE A 57 11.091 2.987 9.438 1.00 0.00 C ATOM 840 H ILE A 57 7.537 3.789 12.055 1.00 0.00 H ATOM 841 HA ILE A 57 10.114 5.127 12.560 1.00 0.00 H ATOM 842 HB ILE A 57 8.550 3.972 10.306 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.359 3.885 11.371 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.171 2.583 11.336 1.00 0.00 H ATOM 845 1HG2 ILE A 57 8.932 5.964 9.210 1.00 0.00 H ATOM 846 2HG2 ILE A 57 10.369 5.048 8.781 1.00 0.00 H ATOM 847 3HG2 ILE A 57 10.448 6.266 10.047 1.00 0.00 H ATOM 848 1HD1 ILE A 57 11.439 1.967 9.507 1.00 0.00 H ATOM 849 2HD1 ILE A 57 11.910 3.626 9.141 1.00 0.00 H ATOM 850 3HD1 ILE A 57 10.301 3.051 8.706 1.00 0.00 H ATOM 851 N VAL A 58 9.543 7.433 11.675 1.00 0.00 N ATOM 852 CA VAL A 58 9.171 8.864 11.578 1.00 0.00 C ATOM 853 C VAL A 58 8.085 9.111 10.533 1.00 0.00 C ATOM 854 O VAL A 58 7.220 9.948 10.705 1.00 0.00 O ATOM 855 CB VAL A 58 10.474 9.553 11.193 1.00 0.00 C ATOM 856 CG1 VAL A 58 10.721 9.408 9.689 1.00 0.00 C ATOM 857 CG2 VAL A 58 10.374 11.022 11.564 1.00 0.00 C ATOM 858 H VAL A 58 10.483 7.167 11.609 1.00 0.00 H ATOM 859 HA VAL A 58 8.845 9.221 12.525 1.00 0.00 H ATOM 860 HB VAL A 58 11.292 9.100 11.736 1.00 0.00 H ATOM 861 1HG1 VAL A 58 11.672 9.853 9.436 1.00 0.00 H ATOM 862 2HG1 VAL A 58 9.932 9.906 9.145 1.00 0.00 H ATOM 863 3HG1 VAL A 58 10.733 8.360 9.427 1.00 0.00 H ATOM 864 1HG2 VAL A 58 11.250 11.543 11.214 1.00 0.00 H ATOM 865 2HG2 VAL A 58 10.302 11.108 12.637 1.00 0.00 H ATOM 866 3HG2 VAL A 58 9.493 11.445 11.106 1.00 0.00 H ATOM 867 N GLN A 59 8.131 8.402 9.459 1.00 0.00 N ATOM 868 CA GLN A 59 7.109 8.595 8.385 1.00 0.00 C ATOM 869 C GLN A 59 6.852 10.093 8.166 1.00 0.00 C ATOM 870 O GLN A 59 7.596 10.935 8.630 1.00 0.00 O ATOM 871 CB GLN A 59 5.846 7.903 8.903 1.00 0.00 C ATOM 872 CG GLN A 59 5.080 7.289 7.726 1.00 0.00 C ATOM 873 CD GLN A 59 4.157 6.184 8.240 1.00 0.00 C ATOM 874 OE1 GLN A 59 2.950 6.302 8.165 1.00 0.00 O ATOM 875 NE2 GLN A 59 4.677 5.108 8.762 1.00 0.00 N ATOM 876 H GLN A 59 8.841 7.744 9.356 1.00 0.00 H ATOM 877 HA GLN A 59 7.435 8.132 7.467 1.00 0.00 H ATOM 878 1HB GLN A 59 6.123 7.124 9.599 1.00 0.00 H ATOM 879 2HB GLN A 59 5.216 8.625 9.401 1.00 0.00 H ATOM 880 1HG GLN A 59 4.491 8.053 7.241 1.00 0.00 H ATOM 881 2HG GLN A 59 5.781 6.871 7.020 1.00 0.00 H ATOM 882 1HE2 GLN A 59 5.650 5.013 8.821 1.00 0.00 H ATOM 883 2HE2 GLN A 59 4.093 4.397 9.099 1.00 0.00 H ATOM 884 N ASN A 60 5.804 10.433 7.461 1.00 0.00 N ATOM 885 CA ASN A 60 5.503 11.872 7.213 1.00 0.00 C ATOM 886 C ASN A 60 3.982 12.089 7.119 1.00 0.00 C ATOM 887 O ASN A 60 3.236 11.672 7.980 1.00 0.00 O ATOM 888 CB ASN A 60 6.187 12.188 5.881 1.00 0.00 C ATOM 889 CG ASN A 60 6.376 13.702 5.739 1.00 0.00 C ATOM 890 OD1 ASN A 60 7.158 14.153 4.925 1.00 0.00 O ATOM 891 ND2 ASN A 60 5.689 14.514 6.499 1.00 0.00 N ATOM 892 H ASN A 60 5.218 9.741 7.094 1.00 0.00 H ATOM 893 HA ASN A 60 5.923 12.486 7.995 1.00 0.00 H ATOM 894 1HB ASN A 60 7.152 11.702 5.850 1.00 0.00 H ATOM 895 2HB ASN A 60 5.576 11.826 5.069 1.00 0.00 H ATOM 896 1HD2 ASN A 60 5.059 14.156 7.156 1.00 0.00 H ATOM 897 2HD2 ASN A 60 5.805 15.484 6.409 1.00 0.00 H ATOM 898 N TYR A 61 3.520 12.744 6.085 1.00 0.00 N ATOM 899 CA TYR A 61 2.053 12.992 5.945 1.00 0.00 C ATOM 900 C TYR A 61 1.415 11.998 4.974 1.00 0.00 C ATOM 901 O TYR A 61 2.064 11.475 4.089 1.00 0.00 O ATOM 902 CB TYR A 61 1.963 14.390 5.383 1.00 0.00 C ATOM 903 CG TYR A 61 1.056 15.228 6.252 1.00 0.00 C ATOM 904 CD1 TYR A 61 1.483 15.650 7.514 1.00 0.00 C ATOM 905 CD2 TYR A 61 -0.202 15.616 5.771 1.00 0.00 C ATOM 906 CE1 TYR A 61 0.654 16.460 8.295 1.00 0.00 C ATOM 907 CE2 TYR A 61 -1.026 16.426 6.547 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.599 16.852 7.811 1.00 0.00 C ATOM 909 OH TYR A 61 -1.418 17.644 8.587 1.00 0.00 O ATOM 910 H TYR A 61 4.134 13.081 5.401 1.00 0.00 H ATOM 911 HA TYR A 61 1.563 12.970 6.895 1.00 0.00 H ATOM 912 1HB TYR A 61 2.948 14.833 5.359 1.00 0.00 H ATOM 913 2HB TYR A 61 1.562 14.351 4.382 1.00 0.00 H ATOM 914 HD1 TYR A 61 2.452 15.349 7.886 1.00 0.00 H ATOM 915 HD2 TYR A 61 -0.531 15.287 4.796 1.00 0.00 H ATOM 916 HE1 TYR A 61 0.984 16.793 9.263 1.00 0.00 H ATOM 917 HE2 TYR A 61 -1.976 16.749 6.157 1.00 0.00 H ATOM 918 HH TYR A 61 -1.292 17.389 9.504 1.00 0.00 H ATOM 919 N LEU A 62 0.142 11.746 5.120 1.00 0.00 N ATOM 920 CA LEU A 62 -0.544 10.801 4.190 1.00 0.00 C ATOM 921 C LEU A 62 -1.506 11.580 3.297 1.00 0.00 C ATOM 922 O LEU A 62 -1.878 11.145 2.226 1.00 0.00 O ATOM 923 CB LEU A 62 -1.305 9.820 5.085 1.00 0.00 C ATOM 924 CG LEU A 62 -0.440 9.440 6.289 1.00 0.00 C ATOM 925 CD1 LEU A 62 -1.177 8.401 7.137 1.00 0.00 C ATOM 926 CD2 LEU A 62 0.885 8.852 5.797 1.00 0.00 C ATOM 927 H LEU A 62 -0.367 12.189 5.832 1.00 0.00 H ATOM 928 HA LEU A 62 0.176 10.282 3.595 1.00 0.00 H ATOM 929 1HB LEU A 62 -2.220 10.280 5.429 1.00 0.00 H ATOM 930 2HB LEU A 62 -1.541 8.929 4.521 1.00 0.00 H ATOM 931 HG LEU A 62 -0.248 10.320 6.885 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -0.560 8.119 7.977 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -1.387 7.530 6.535 1.00 0.00 H ATOM 934 3HD1 LEU A 62 -2.105 8.823 7.497 1.00 0.00 H ATOM 935 1HD2 LEU A 62 1.238 8.120 6.507 1.00 0.00 H ATOM 936 2HD2 LEU A 62 1.615 9.642 5.700 1.00 0.00 H ATOM 937 3HD2 LEU A 62 0.736 8.380 4.836 1.00 0.00 H ATOM 938 N TYR A 63 -1.884 12.738 3.743 1.00 0.00 N ATOM 939 CA TYR A 63 -2.811 13.609 2.958 1.00 0.00 C ATOM 940 C TYR A 63 -3.822 12.780 2.156 1.00 0.00 C ATOM 941 O TYR A 63 -4.286 11.747 2.596 1.00 0.00 O ATOM 942 CB TYR A 63 -1.903 14.397 2.019 1.00 0.00 C ATOM 943 CG TYR A 63 -2.526 15.745 1.780 1.00 0.00 C ATOM 944 CD1 TYR A 63 -3.032 16.466 2.859 1.00 0.00 C ATOM 945 CD2 TYR A 63 -2.643 16.251 0.484 1.00 0.00 C ATOM 946 CE1 TYR A 63 -3.661 17.694 2.646 1.00 0.00 C ATOM 947 CE2 TYR A 63 -3.256 17.491 0.269 1.00 0.00 C ATOM 948 CZ TYR A 63 -3.769 18.212 1.350 1.00 0.00 C ATOM 949 OH TYR A 63 -4.393 19.426 1.138 1.00 0.00 O ATOM 950 H TYR A 63 -1.543 13.047 4.604 1.00 0.00 H ATOM 951 HA TYR A 63 -3.329 14.293 3.616 1.00 0.00 H ATOM 952 1HB TYR A 63 -0.930 14.520 2.472 1.00 0.00 H ATOM 953 2HB TYR A 63 -1.804 13.874 1.081 1.00 0.00 H ATOM 954 HD1 TYR A 63 -2.916 16.078 3.863 1.00 0.00 H ATOM 955 HD2 TYR A 63 -2.250 15.693 -0.349 1.00 0.00 H ATOM 956 HE1 TYR A 63 -4.054 18.242 3.480 1.00 0.00 H ATOM 957 HE2 TYR A 63 -3.310 17.897 -0.731 1.00 0.00 H ATOM 958 HH TYR A 63 -3.732 20.118 1.209 1.00 0.00 H ATOM 959 N ASP A 64 -4.166 13.238 0.979 1.00 0.00 N ATOM 960 CA ASP A 64 -5.148 12.495 0.131 1.00 0.00 C ATOM 961 C ASP A 64 -6.481 12.327 0.867 1.00 0.00 C ATOM 962 O ASP A 64 -7.347 13.177 0.801 1.00 0.00 O ATOM 963 CB ASP A 64 -4.498 11.138 -0.134 1.00 0.00 C ATOM 964 CG ASP A 64 -3.201 11.343 -0.915 1.00 0.00 C ATOM 965 OD1 ASP A 64 -2.555 12.353 -0.691 1.00 0.00 O ATOM 966 OD2 ASP A 64 -2.875 10.490 -1.724 1.00 0.00 O ATOM 967 H ASP A 64 -3.777 14.076 0.651 1.00 0.00 H ATOM 968 HA ASP A 64 -5.301 13.014 -0.802 1.00 0.00 H ATOM 969 1HB ASP A 64 -4.280 10.651 0.806 1.00 0.00 H ATOM 970 2HB ASP A 64 -5.171 10.523 -0.713 1.00 0.00 H ATOM 971 N ARG A 65 -6.658 11.239 1.565 1.00 0.00 N ATOM 972 CA ARG A 65 -7.939 11.026 2.298 1.00 0.00 C ATOM 973 C ARG A 65 -7.662 10.822 3.787 1.00 0.00 C ATOM 974 O ARG A 65 -7.233 9.767 4.209 1.00 0.00 O ATOM 975 CB ARG A 65 -8.544 9.762 1.687 1.00 0.00 C ATOM 976 CG ARG A 65 -9.442 10.140 0.507 1.00 0.00 C ATOM 977 CD ARG A 65 -10.487 11.164 0.960 1.00 0.00 C ATOM 978 NE ARG A 65 -11.587 11.049 -0.037 1.00 0.00 N ATOM 979 CZ ARG A 65 -12.474 12.000 -0.142 1.00 0.00 C ATOM 980 NH1 ARG A 65 -12.945 12.574 0.932 1.00 0.00 N ATOM 981 NH2 ARG A 65 -12.890 12.375 -1.321 1.00 0.00 N ATOM 982 H ARG A 65 -5.951 10.562 1.606 1.00 0.00 H ATOM 983 HA ARG A 65 -8.602 11.862 2.149 1.00 0.00 H ATOM 984 1HB ARG A 65 -7.751 9.113 1.344 1.00 0.00 H ATOM 985 2HB ARG A 65 -9.133 9.248 2.433 1.00 0.00 H ATOM 986 1HG ARG A 65 -8.838 10.566 -0.282 1.00 0.00 H ATOM 987 2HG ARG A 65 -9.943 9.257 0.140 1.00 0.00 H ATOM 988 1HD ARG A 65 -10.845 10.921 1.952 1.00 0.00 H ATOM 989 2HD ARG A 65 -10.072 12.160 0.941 1.00 0.00 H ATOM 990 HE ARG A 65 -11.644 10.261 -0.615 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -12.626 12.284 1.835 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -13.626 13.302 0.852 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -12.527 11.934 -2.141 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -13.571 13.103 -1.402 1.00 0.00 H ATOM 995 N TYR A 66 -7.902 11.823 4.587 1.00 0.00 N ATOM 996 CA TYR A 66 -7.650 11.681 6.049 1.00 0.00 C ATOM 997 C TYR A 66 -8.862 11.034 6.733 1.00 0.00 C ATOM 998 O TYR A 66 -9.535 11.644 7.539 1.00 0.00 O ATOM 999 CB TYR A 66 -7.434 13.107 6.556 1.00 0.00 C ATOM 1000 CG TYR A 66 -5.949 13.374 6.715 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -5.358 14.504 6.121 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -5.158 12.488 7.458 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -3.986 14.739 6.274 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -3.788 12.726 7.611 1.00 0.00 C ATOM 1005 CZ TYR A 66 -3.202 13.850 7.018 1.00 0.00 C ATOM 1006 OH TYR A 66 -1.851 14.082 7.169 1.00 0.00 O ATOM 1007 H TYR A 66 -8.247 12.667 4.227 1.00 0.00 H ATOM 1008 HA TYR A 66 -6.764 11.092 6.219 1.00 0.00 H ATOM 1009 1HB TYR A 66 -7.855 13.806 5.848 1.00 0.00 H ATOM 1010 2HB TYR A 66 -7.924 13.220 7.510 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -5.958 15.196 5.547 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -5.607 11.620 7.916 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -3.532 15.606 5.818 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -3.182 12.042 8.186 1.00 0.00 H ATOM 1015 HH TYR A 66 -1.401 13.715 6.405 1.00 0.00 H ATOM 1016 N LEU A 67 -9.131 9.798 6.417 1.00 0.00 N ATOM 1017 CA LEU A 67 -10.285 9.080 7.037 1.00 0.00 C ATOM 1018 C LEU A 67 -11.609 9.789 6.737 1.00 0.00 C ATOM 1019 O LEU A 67 -11.644 10.957 6.410 1.00 0.00 O ATOM 1020 CB LEU A 67 -10.001 9.086 8.537 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.150 7.664 9.072 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -8.824 7.200 9.675 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -11.243 7.635 10.145 1.00 0.00 C ATOM 1024 H LEU A 67 -8.565 9.334 5.771 1.00 0.00 H ATOM 1025 HA LEU A 67 -10.321 8.062 6.681 1.00 0.00 H ATOM 1026 1HB LEU A 67 -8.995 9.437 8.715 1.00 0.00 H ATOM 1027 2HB LEU A 67 -10.705 9.733 9.038 1.00 0.00 H ATOM 1028 HG LEU A 67 -10.422 7.007 8.257 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -8.870 6.139 9.873 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -8.641 7.732 10.598 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -8.024 7.402 8.979 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -12.128 7.160 9.744 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -11.481 8.645 10.443 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -10.892 7.079 11.001 1.00 0.00 H ATOM 1035 N ILE A 68 -12.703 9.077 6.848 1.00 0.00 N ATOM 1036 CA ILE A 68 -14.038 9.691 6.571 1.00 0.00 C ATOM 1037 C ILE A 68 -14.441 10.635 7.707 1.00 0.00 C ATOM 1038 O ILE A 68 -14.915 11.729 7.478 1.00 0.00 O ATOM 1039 CB ILE A 68 -15.014 8.513 6.509 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -14.547 7.498 5.465 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -16.403 9.027 6.126 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -15.587 6.379 5.344 1.00 0.00 C ATOM 1043 H ILE A 68 -12.645 8.134 7.112 1.00 0.00 H ATOM 1044 HA ILE A 68 -14.027 10.213 5.629 1.00 0.00 H ATOM 1045 HB ILE A 68 -15.065 8.038 7.479 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -14.432 7.990 4.510 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -13.600 7.076 5.770 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -17.133 8.249 6.293 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -16.408 9.307 5.083 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -16.649 9.887 6.731 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -15.748 5.929 6.312 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -15.230 5.628 4.654 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.518 6.788 4.979 1.00 0.00 H ATOM 1054 N ASP A 69 -14.268 10.204 8.929 1.00 0.00 N ATOM 1055 CA ASP A 69 -14.653 11.053 10.097 1.00 0.00 C ATOM 1056 C ASP A 69 -14.364 12.533 9.831 1.00 0.00 C ATOM 1057 O ASP A 69 -13.226 12.950 9.742 1.00 0.00 O ATOM 1058 CB ASP A 69 -13.794 10.547 11.254 1.00 0.00 C ATOM 1059 CG ASP A 69 -14.190 9.109 11.595 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -14.031 8.728 12.743 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -14.645 8.414 10.702 1.00 0.00 O ATOM 1062 H ASP A 69 -13.897 9.311 9.079 1.00 0.00 H ATOM 1063 HA ASP A 69 -15.695 10.914 10.333 1.00 0.00 H ATOM 1064 1HB ASP A 69 -12.752 10.577 10.968 1.00 0.00 H ATOM 1065 2HB ASP A 69 -13.947 11.175 12.120 1.00 0.00 H ATOM 1066 N TYR A 70 -15.393 13.330 9.725 1.00 0.00 N ATOM 1067 CA TYR A 70 -15.196 14.788 9.487 1.00 0.00 C ATOM 1068 C TYR A 70 -15.173 15.517 10.823 1.00 0.00 C ATOM 1069 O TYR A 70 -15.648 16.626 10.964 1.00 0.00 O ATOM 1070 CB TYR A 70 -16.390 15.204 8.631 1.00 0.00 C ATOM 1071 CG TYR A 70 -16.145 14.795 7.193 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -17.152 14.972 6.239 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.907 14.248 6.809 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -16.925 14.610 4.904 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -14.685 13.889 5.482 1.00 0.00 C ATOM 1076 CZ TYR A 70 -15.690 14.071 4.526 1.00 0.00 C ATOM 1077 OH TYR A 70 -15.464 13.711 3.212 1.00 0.00 O ATOM 1078 H TYR A 70 -16.299 12.969 9.814 1.00 0.00 H ATOM 1079 HA TYR A 70 -14.277 14.968 8.954 1.00 0.00 H ATOM 1080 1HB TYR A 70 -17.283 14.719 8.998 1.00 0.00 H ATOM 1081 2HB TYR A 70 -16.515 16.276 8.683 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -18.104 15.391 6.531 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.129 14.091 7.542 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -17.702 14.747 4.167 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -13.725 13.488 5.193 1.00 0.00 H ATOM 1086 HH TYR A 70 -15.973 14.300 2.649 1.00 0.00 H ATOM 1087 N GLU A 71 -14.617 14.872 11.802 1.00 0.00 N ATOM 1088 CA GLU A 71 -14.525 15.456 13.154 1.00 0.00 C ATOM 1089 C GLU A 71 -13.057 15.457 13.604 1.00 0.00 C ATOM 1090 O GLU A 71 -12.481 16.487 13.899 1.00 0.00 O ATOM 1091 CB GLU A 71 -15.382 14.505 13.995 1.00 0.00 C ATOM 1092 CG GLU A 71 -14.686 14.172 15.316 1.00 0.00 C ATOM 1093 CD GLU A 71 -15.715 13.677 16.334 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -15.652 14.114 17.471 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -16.547 12.867 15.959 1.00 0.00 O ATOM 1096 H GLU A 71 -14.257 13.982 11.645 1.00 0.00 H ATOM 1097 HA GLU A 71 -14.937 16.453 13.173 1.00 0.00 H ATOM 1098 1HB GLU A 71 -16.328 14.967 14.188 1.00 0.00 H ATOM 1099 2HB GLU A 71 -15.542 13.593 13.440 1.00 0.00 H ATOM 1100 1HG GLU A 71 -13.951 13.402 15.138 1.00 0.00 H ATOM 1101 2HG GLU A 71 -14.199 15.056 15.696 1.00 0.00 H ATOM 1102 N ASN A 72 -12.455 14.298 13.656 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.029 14.206 14.081 1.00 0.00 C ATOM 1104 C ASN A 72 -10.123 14.085 12.854 1.00 0.00 C ATOM 1105 O ASN A 72 -10.566 14.203 11.729 1.00 0.00 O ATOM 1106 CB ASN A 72 -10.948 12.936 14.929 1.00 0.00 C ATOM 1107 CG ASN A 72 -10.857 13.312 16.408 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -10.061 14.146 16.789 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -11.647 12.725 17.266 1.00 0.00 N ATOM 1110 H ASN A 72 -12.943 13.484 13.412 1.00 0.00 H ATOM 1111 HA ASN A 72 -10.754 15.064 14.673 1.00 0.00 H ATOM 1112 1HB ASN A 72 -11.829 12.335 14.762 1.00 0.00 H ATOM 1113 2HB ASN A 72 -10.069 12.372 14.649 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -12.288 12.049 16.959 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -11.599 12.957 18.217 1.00 0.00 H ATOM 1116 N LYS A 73 -8.858 13.851 13.061 1.00 0.00 N ATOM 1117 CA LYS A 73 -7.930 13.724 11.902 1.00 0.00 C ATOM 1118 C LYS A 73 -7.161 12.402 11.979 1.00 0.00 C ATOM 1119 O LYS A 73 -6.638 12.034 13.012 1.00 0.00 O ATOM 1120 CB LYS A 73 -6.974 14.910 12.036 1.00 0.00 C ATOM 1121 CG LYS A 73 -7.783 16.194 12.232 1.00 0.00 C ATOM 1122 CD LYS A 73 -8.471 16.573 10.920 1.00 0.00 C ATOM 1123 CE LYS A 73 -8.516 18.097 10.787 1.00 0.00 C ATOM 1124 NZ LYS A 73 -9.558 18.536 11.758 1.00 0.00 N ATOM 1125 H LYS A 73 -8.518 13.759 13.975 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.475 13.791 10.975 1.00 0.00 H ATOM 1127 1HB LYS A 73 -6.328 14.756 12.888 1.00 0.00 H ATOM 1128 2HB LYS A 73 -6.378 14.995 11.141 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.529 16.037 12.997 1.00 0.00 H ATOM 1130 2HG LYS A 73 -7.122 16.993 12.532 1.00 0.00 H ATOM 1131 1HD LYS A 73 -7.919 16.154 10.090 1.00 0.00 H ATOM 1132 2HD LYS A 73 -9.477 16.183 10.915 1.00 0.00 H ATOM 1133 1HE LYS A 73 -7.557 18.523 11.043 1.00 0.00 H ATOM 1134 2HE LYS A 73 -8.802 18.380 9.786 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -9.604 17.861 12.547 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -10.481 18.577 11.281 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -9.314 19.478 12.124 1.00 0.00 H ATOM 1138 N LEU A 74 -7.082 11.686 10.889 1.00 0.00 N ATOM 1139 CA LEU A 74 -6.342 10.394 10.900 1.00 0.00 C ATOM 1140 C LEU A 74 -4.858 10.658 11.200 1.00 0.00 C ATOM 1141 O LEU A 74 -4.231 11.501 10.589 1.00 0.00 O ATOM 1142 CB LEU A 74 -6.557 9.811 9.490 1.00 0.00 C ATOM 1143 CG LEU A 74 -5.267 9.166 8.968 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -4.938 7.933 9.809 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -5.454 8.746 7.508 1.00 0.00 C ATOM 1146 H LEU A 74 -7.504 12.000 10.063 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.760 9.731 11.641 1.00 0.00 H ATOM 1148 1HB LEU A 74 -7.335 9.063 9.530 1.00 0.00 H ATOM 1149 2HB LEU A 74 -6.858 10.601 8.820 1.00 0.00 H ATOM 1150 HG LEU A 74 -4.459 9.878 9.040 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -5.846 7.546 10.250 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -4.245 8.203 10.590 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -4.495 7.176 9.178 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -5.937 9.542 6.962 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -6.064 7.856 7.465 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -4.489 8.542 7.068 1.00 0.00 H ATOM 1157 N GLU A 75 -4.297 9.946 12.138 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.862 10.154 12.480 1.00 0.00 C ATOM 1159 C GLU A 75 -1.962 9.770 11.315 1.00 0.00 C ATOM 1160 O GLU A 75 -2.384 9.151 10.359 1.00 0.00 O ATOM 1161 CB GLU A 75 -2.595 9.226 13.656 1.00 0.00 C ATOM 1162 CG GLU A 75 -2.636 7.783 13.169 1.00 0.00 C ATOM 1163 CD GLU A 75 -3.642 6.988 14.001 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -3.262 5.953 14.526 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -4.777 7.426 14.098 1.00 0.00 O ATOM 1166 H GLU A 75 -4.821 9.272 12.620 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.680 11.166 12.774 1.00 0.00 H ATOM 1168 1HB GLU A 75 -1.620 9.440 14.071 1.00 0.00 H ATOM 1169 2HB GLU A 75 -3.343 9.373 14.407 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.931 7.762 12.130 1.00 0.00 H ATOM 1171 2HG GLU A 75 -1.658 7.352 13.273 1.00 0.00 H ATOM 1172 N LEU A 76 -0.715 10.113 11.409 1.00 0.00 N ATOM 1173 CA LEU A 76 0.239 9.747 10.333 1.00 0.00 C ATOM 1174 C LEU A 76 0.924 8.433 10.710 1.00 0.00 C ATOM 1175 O LEU A 76 1.837 7.981 10.048 1.00 0.00 O ATOM 1176 CB LEU A 76 1.247 10.895 10.286 1.00 0.00 C ATOM 1177 CG LEU A 76 0.501 12.229 10.322 1.00 0.00 C ATOM 1178 CD1 LEU A 76 1.511 13.378 10.303 1.00 0.00 C ATOM 1179 CD2 LEU A 76 -0.414 12.332 9.098 1.00 0.00 C ATOM 1180 H LEU A 76 -0.400 10.591 12.205 1.00 0.00 H ATOM 1181 HA LEU A 76 -0.269 9.656 9.386 1.00 0.00 H ATOM 1182 1HB LEU A 76 1.910 10.828 11.136 1.00 0.00 H ATOM 1183 2HB LEU A 76 1.822 10.831 9.374 1.00 0.00 H ATOM 1184 HG LEU A 76 -0.092 12.285 11.223 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 1.319 14.037 11.137 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 1.413 13.928 9.380 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 2.511 12.979 10.381 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 -1.437 12.160 9.398 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 -0.123 11.592 8.368 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 -0.326 13.318 8.666 1.00 0.00 H ATOM 1191 N ASN A 77 0.484 7.815 11.778 1.00 0.00 N ATOM 1192 CA ASN A 77 1.105 6.528 12.203 1.00 0.00 C ATOM 1193 C ASN A 77 0.158 5.363 11.901 1.00 0.00 C ATOM 1194 O ASN A 77 0.301 4.280 12.431 1.00 0.00 O ATOM 1195 CB ASN A 77 1.326 6.678 13.711 1.00 0.00 C ATOM 1196 CG ASN A 77 1.996 8.024 13.995 1.00 0.00 C ATOM 1197 OD1 ASN A 77 2.392 8.721 13.083 1.00 0.00 O ATOM 1198 ND2 ASN A 77 2.140 8.422 15.230 1.00 0.00 N ATOM 1199 H ASN A 77 -0.259 8.199 12.302 1.00 0.00 H ATOM 1200 HA ASN A 77 2.051 6.382 11.706 1.00 0.00 H ATOM 1201 1HB ASN A 77 0.373 6.634 14.219 1.00 0.00 H ATOM 1202 2HB ASN A 77 1.961 5.879 14.064 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 1.821 7.861 15.967 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 2.567 9.284 15.419 1.00 0.00 H ATOM 1205 N GLU A 78 -0.808 5.581 11.048 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.765 4.490 10.705 1.00 0.00 C ATOM 1207 C GLU A 78 -1.649 4.141 9.216 1.00 0.00 C ATOM 1208 O GLU A 78 -1.280 3.042 8.853 1.00 0.00 O ATOM 1209 CB GLU A 78 -3.149 5.059 11.022 1.00 0.00 C ATOM 1210 CG GLU A 78 -4.009 3.977 11.679 1.00 0.00 C ATOM 1211 CD GLU A 78 -5.422 4.516 11.911 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -5.656 5.669 11.588 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -6.247 3.766 12.405 1.00 0.00 O ATOM 1214 H GLU A 78 -0.901 6.463 10.631 1.00 0.00 H ATOM 1215 HA GLU A 78 -1.575 3.618 11.312 1.00 0.00 H ATOM 1216 1HB GLU A 78 -3.048 5.897 11.696 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.622 5.386 10.108 1.00 0.00 H ATOM 1218 1HG GLU A 78 -4.053 3.112 11.034 1.00 0.00 H ATOM 1219 2HG GLU A 78 -3.572 3.698 12.627 1.00 0.00 H ATOM 1220 N GLY A 79 -1.954 5.071 8.352 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.851 4.797 6.888 1.00 0.00 C ATOM 1222 C GLY A 79 -0.526 5.356 6.366 1.00 0.00 C ATOM 1223 O GLY A 79 0.235 5.950 7.103 1.00 0.00 O ATOM 1224 H GLY A 79 -2.243 5.954 8.664 1.00 0.00 H ATOM 1225 1HA GLY A 79 -1.886 3.731 6.719 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.669 5.274 6.372 1.00 0.00 H ATOM 1227 N PHE A 80 -0.235 5.172 5.106 1.00 0.00 N ATOM 1228 CA PHE A 80 1.056 5.700 4.570 1.00 0.00 C ATOM 1229 C PHE A 80 0.920 6.050 3.087 1.00 0.00 C ATOM 1230 O PHE A 80 -0.108 5.832 2.476 1.00 0.00 O ATOM 1231 CB PHE A 80 2.051 4.558 4.760 1.00 0.00 C ATOM 1232 CG PHE A 80 1.586 3.375 3.954 1.00 0.00 C ATOM 1233 CD1 PHE A 80 0.639 2.499 4.491 1.00 0.00 C ATOM 1234 CD2 PHE A 80 2.090 3.162 2.666 1.00 0.00 C ATOM 1235 CE1 PHE A 80 0.194 1.408 3.742 1.00 0.00 C ATOM 1236 CE2 PHE A 80 1.646 2.069 1.916 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.696 1.191 2.454 1.00 0.00 C ATOM 1238 H PHE A 80 -0.857 4.684 4.515 1.00 0.00 H ATOM 1239 HA PHE A 80 1.374 6.562 5.134 1.00 0.00 H ATOM 1240 1HB PHE A 80 3.028 4.868 4.420 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.098 4.287 5.803 1.00 0.00 H ATOM 1242 HD1 PHE A 80 0.252 2.665 5.486 1.00 0.00 H ATOM 1243 HD2 PHE A 80 2.822 3.841 2.253 1.00 0.00 H ATOM 1244 HE1 PHE A 80 -0.539 0.734 4.157 1.00 0.00 H ATOM 1245 HE2 PHE A 80 2.033 1.903 0.921 1.00 0.00 H ATOM 1246 HZ PHE A 80 0.352 0.347 1.874 1.00 0.00 H ATOM 1247 N LYS A 81 1.956 6.590 2.502 1.00 0.00 N ATOM 1248 CA LYS A 81 1.896 6.952 1.057 1.00 0.00 C ATOM 1249 C LYS A 81 2.633 5.903 0.222 1.00 0.00 C ATOM 1250 O LYS A 81 3.707 5.458 0.572 1.00 0.00 O ATOM 1251 CB LYS A 81 2.605 8.304 0.958 1.00 0.00 C ATOM 1252 CG LYS A 81 1.593 9.384 0.570 1.00 0.00 C ATOM 1253 CD LYS A 81 1.924 10.685 1.305 1.00 0.00 C ATOM 1254 CE LYS A 81 2.432 11.728 0.305 1.00 0.00 C ATOM 1255 NZ LYS A 81 3.879 11.887 0.618 1.00 0.00 N ATOM 1256 H LYS A 81 2.776 6.753 3.014 1.00 0.00 H ATOM 1257 HA LYS A 81 0.873 7.046 0.732 1.00 0.00 H ATOM 1258 1HB LYS A 81 3.048 8.548 1.913 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.376 8.251 0.205 1.00 0.00 H ATOM 1260 1HG LYS A 81 1.636 9.550 -0.494 1.00 0.00 H ATOM 1261 2HG LYS A 81 0.600 9.061 0.845 1.00 0.00 H ATOM 1262 1HD LYS A 81 1.034 11.057 1.793 1.00 0.00 H ATOM 1263 2HD LYS A 81 2.687 10.496 2.045 1.00 0.00 H ATOM 1264 1HE LYS A 81 2.300 11.372 -0.710 1.00 0.00 H ATOM 1265 2HE LYS A 81 1.919 12.668 0.445 1.00 0.00 H ATOM 1266 1HZ LYS A 81 4.358 12.353 -0.178 1.00 0.00 H ATOM 1267 2HZ LYS A 81 4.303 10.950 0.778 1.00 0.00 H ATOM 1268 3HZ LYS A 81 3.986 12.469 1.473 1.00 0.00 H ATOM 1269 N ALA A 82 2.065 5.503 -0.884 1.00 0.00 N ATOM 1270 CA ALA A 82 2.738 4.484 -1.738 1.00 0.00 C ATOM 1271 C ALA A 82 2.847 4.991 -3.176 1.00 0.00 C ATOM 1272 O ALA A 82 1.981 5.689 -3.665 1.00 0.00 O ATOM 1273 CB ALA A 82 1.832 3.253 -1.672 1.00 0.00 C ATOM 1274 H ALA A 82 1.198 5.873 -1.151 1.00 0.00 H ATOM 1275 HA ALA A 82 3.713 4.246 -1.345 1.00 0.00 H ATOM 1276 1HB ALA A 82 1.279 3.264 -0.744 1.00 0.00 H ATOM 1277 2HB ALA A 82 2.436 2.359 -1.721 1.00 0.00 H ATOM 1278 3HB ALA A 82 1.143 3.269 -2.503 1.00 0.00 H ATOM 1279 N ILE A 83 3.902 4.641 -3.860 1.00 0.00 N ATOM 1280 CA ILE A 83 4.061 5.100 -5.268 1.00 0.00 C ATOM 1281 C ILE A 83 4.226 3.902 -6.199 1.00 0.00 C ATOM 1282 O ILE A 83 5.007 3.006 -5.947 1.00 0.00 O ATOM 1283 CB ILE A 83 5.335 5.947 -5.284 1.00 0.00 C ATOM 1284 CG1 ILE A 83 6.541 5.057 -4.975 1.00 0.00 C ATOM 1285 CG2 ILE A 83 5.237 7.054 -4.235 1.00 0.00 C ATOM 1286 CD1 ILE A 83 7.081 4.452 -6.273 1.00 0.00 C ATOM 1287 H ILE A 83 4.585 4.072 -3.449 1.00 0.00 H ATOM 1288 HA ILE A 83 3.217 5.700 -5.569 1.00 0.00 H ATOM 1289 HB ILE A 83 5.456 6.393 -6.260 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 7.314 5.649 -4.504 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.241 4.263 -4.308 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 5.704 6.724 -3.318 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.198 7.282 -4.049 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 5.742 7.938 -4.599 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.440 4.735 -7.096 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 7.102 3.376 -6.188 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 8.081 4.817 -6.454 1.00 0.00 H ATOM 1298 N MET A 84 3.502 3.883 -7.276 1.00 0.00 N ATOM 1299 CA MET A 84 3.623 2.754 -8.232 1.00 0.00 C ATOM 1300 C MET A 84 3.673 3.295 -9.654 1.00 0.00 C ATOM 1301 O MET A 84 2.727 3.891 -10.128 1.00 0.00 O ATOM 1302 CB MET A 84 2.364 1.925 -8.027 1.00 0.00 C ATOM 1303 CG MET A 84 2.695 0.438 -8.192 1.00 0.00 C ATOM 1304 SD MET A 84 1.172 -0.540 -8.099 1.00 0.00 S ATOM 1305 CE MET A 84 0.311 0.486 -6.883 1.00 0.00 C ATOM 1306 H MET A 84 2.879 4.616 -7.462 1.00 0.00 H ATOM 1307 HA MET A 84 4.499 2.163 -8.015 1.00 0.00 H ATOM 1308 1HB MET A 84 1.980 2.103 -7.033 1.00 0.00 H ATOM 1309 2HB MET A 84 1.622 2.211 -8.758 1.00 0.00 H ATOM 1310 1HG MET A 84 3.165 0.280 -9.151 1.00 0.00 H ATOM 1311 2HG MET A 84 3.369 0.131 -7.407 1.00 0.00 H ATOM 1312 1HE MET A 84 0.032 1.426 -7.344 1.00 0.00 H ATOM 1313 2HE MET A 84 0.965 0.678 -6.046 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.574 -0.030 -6.538 1.00 0.00 H ATOM 1315 N TYR A 85 4.763 3.092 -10.336 1.00 0.00 N ATOM 1316 CA TYR A 85 4.869 3.592 -11.734 1.00 0.00 C ATOM 1317 C TYR A 85 3.541 3.373 -12.459 1.00 0.00 C ATOM 1318 O TYR A 85 2.940 2.322 -12.362 1.00 0.00 O ATOM 1319 CB TYR A 85 5.973 2.747 -12.365 1.00 0.00 C ATOM 1320 CG TYR A 85 6.571 3.488 -13.534 1.00 0.00 C ATOM 1321 CD1 TYR A 85 6.611 2.884 -14.796 1.00 0.00 C ATOM 1322 CD2 TYR A 85 7.088 4.777 -13.357 1.00 0.00 C ATOM 1323 CE1 TYR A 85 7.166 3.570 -15.882 1.00 0.00 C ATOM 1324 CE2 TYR A 85 7.643 5.463 -14.443 1.00 0.00 C ATOM 1325 CZ TYR A 85 7.683 4.860 -15.706 1.00 0.00 C ATOM 1326 OH TYR A 85 8.231 5.535 -16.777 1.00 0.00 O ATOM 1327 H TYR A 85 5.514 2.608 -9.931 1.00 0.00 H ATOM 1328 HA TYR A 85 5.145 4.635 -11.745 1.00 0.00 H ATOM 1329 1HB TYR A 85 6.742 2.553 -11.631 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.560 1.811 -12.707 1.00 0.00 H ATOM 1331 HD1 TYR A 85 6.213 1.890 -14.931 1.00 0.00 H ATOM 1332 HD2 TYR A 85 7.056 5.242 -12.382 1.00 0.00 H ATOM 1333 HE1 TYR A 85 7.197 3.103 -16.856 1.00 0.00 H ATOM 1334 HE2 TYR A 85 8.041 6.458 -14.308 1.00 0.00 H ATOM 1335 HH TYR A 85 8.912 4.979 -17.163 1.00 0.00 H ATOM 1336 N LYS A 86 3.069 4.352 -13.177 1.00 0.00 N ATOM 1337 CA LYS A 86 1.770 4.172 -13.888 1.00 0.00 C ATOM 1338 C LYS A 86 1.780 2.838 -14.624 1.00 0.00 C ATOM 1339 O LYS A 86 0.803 2.120 -14.631 1.00 0.00 O ATOM 1340 CB LYS A 86 1.688 5.334 -14.883 1.00 0.00 C ATOM 1341 CG LYS A 86 1.440 6.644 -14.133 1.00 0.00 C ATOM 1342 CD LYS A 86 1.228 7.771 -15.146 1.00 0.00 C ATOM 1343 CE LYS A 86 0.826 9.053 -14.413 1.00 0.00 C ATOM 1344 NZ LYS A 86 0.263 9.940 -15.469 1.00 0.00 N ATOM 1345 H LYS A 86 3.558 5.202 -13.236 1.00 0.00 H ATOM 1346 HA LYS A 86 0.944 4.210 -13.198 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.617 5.402 -15.430 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.878 5.158 -15.574 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.561 6.545 -13.511 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.295 6.875 -13.516 1.00 0.00 H ATOM 1351 1HD LYS A 86 2.144 7.940 -15.693 1.00 0.00 H ATOM 1352 2HD LYS A 86 0.444 7.493 -15.834 1.00 0.00 H ATOM 1353 1HE LYS A 86 0.080 8.838 -13.661 1.00 0.00 H ATOM 1354 2HE LYS A 86 1.691 9.517 -13.964 1.00 0.00 H ATOM 1355 1HZ LYS A 86 -0.644 9.555 -15.797 1.00 0.00 H ATOM 1356 2HZ LYS A 86 0.927 9.990 -16.268 1.00 0.00 H ATOM 1357 3HZ LYS A 86 0.113 10.891 -15.079 1.00 0.00 H ATOM 1358 N ASN A 87 2.881 2.480 -15.217 1.00 0.00 N ATOM 1359 CA ASN A 87 2.935 1.172 -15.920 1.00 0.00 C ATOM 1360 C ASN A 87 2.701 0.057 -14.904 1.00 0.00 C ATOM 1361 O ASN A 87 1.845 -0.786 -15.081 1.00 0.00 O ATOM 1362 CB ASN A 87 4.341 1.089 -16.518 1.00 0.00 C ATOM 1363 CG ASN A 87 4.252 0.761 -18.005 1.00 0.00 C ATOM 1364 OD1 ASN A 87 3.682 1.509 -18.775 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.801 -0.335 -18.446 1.00 0.00 N ATOM 1366 H ASN A 87 3.671 3.060 -15.187 1.00 0.00 H ATOM 1367 HA ASN A 87 2.191 1.131 -16.695 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.844 2.036 -16.388 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.900 0.312 -16.017 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.264 -0.934 -17.825 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.753 -0.557 -19.396 1.00 0.00 H ATOM 1372 N GLN A 88 3.435 0.060 -13.825 1.00 0.00 N ATOM 1373 CA GLN A 88 3.218 -0.988 -12.794 1.00 0.00 C ATOM 1374 C GLN A 88 1.809 -0.820 -12.224 1.00 0.00 C ATOM 1375 O GLN A 88 1.177 -1.767 -11.800 1.00 0.00 O ATOM 1376 CB GLN A 88 4.274 -0.722 -11.720 1.00 0.00 C ATOM 1377 CG GLN A 88 5.154 -1.963 -11.544 1.00 0.00 C ATOM 1378 CD GLN A 88 5.910 -2.249 -12.843 1.00 0.00 C ATOM 1379 OE1 GLN A 88 6.344 -1.339 -13.522 1.00 0.00 O ATOM 1380 NE2 GLN A 88 6.093 -3.486 -13.216 1.00 0.00 N ATOM 1381 H GLN A 88 4.108 0.759 -13.687 1.00 0.00 H ATOM 1382 HA GLN A 88 3.347 -1.972 -13.215 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.887 0.116 -12.019 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.786 -0.496 -10.784 1.00 0.00 H ATOM 1385 1HG GLN A 88 5.862 -1.790 -10.748 1.00 0.00 H ATOM 1386 2HG GLN A 88 4.534 -2.811 -11.299 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 5.747 -4.219 -12.666 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 6.575 -3.682 -14.047 1.00 0.00 H ATOM 1389 N PHE A 89 1.311 0.389 -12.226 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.054 0.638 -11.706 1.00 0.00 C ATOM 1391 C PHE A 89 -1.086 -0.018 -12.630 1.00 0.00 C ATOM 1392 O PHE A 89 -2.029 -0.631 -12.173 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.185 2.159 -11.706 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.633 2.557 -11.857 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.008 3.432 -12.877 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.591 2.050 -10.976 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -3.349 3.804 -13.019 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.933 2.420 -11.115 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.313 3.299 -12.137 1.00 0.00 C ATOM 1400 H PHE A 89 1.833 1.137 -12.580 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.151 0.258 -10.701 1.00 0.00 H ATOM 1402 1HB PHE A 89 0.200 2.548 -10.775 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.386 2.567 -12.527 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -1.259 3.816 -13.555 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -2.294 1.373 -10.191 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -3.641 4.482 -13.808 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.675 2.029 -10.436 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.349 3.586 -12.245 1.00 0.00 H ATOM 1409 N GLU A 90 -0.913 0.084 -13.926 1.00 0.00 N ATOM 1410 CA GLU A 90 -1.900 -0.569 -14.831 1.00 0.00 C ATOM 1411 C GLU A 90 -2.087 -2.003 -14.368 1.00 0.00 C ATOM 1412 O GLU A 90 -3.187 -2.517 -14.289 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.265 -0.552 -16.221 1.00 0.00 C ATOM 1414 CG GLU A 90 -0.622 0.802 -16.485 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.152 1.382 -17.798 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -0.639 1.006 -18.840 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -2.058 2.198 -17.739 1.00 0.00 O ATOM 1418 H GLU A 90 -0.140 0.571 -14.295 1.00 0.00 H ATOM 1419 HA GLU A 90 -2.840 -0.039 -14.832 1.00 0.00 H ATOM 1420 1HB GLU A 90 -0.515 -1.326 -16.285 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.021 -0.728 -16.951 1.00 0.00 H ATOM 1422 1HG GLU A 90 -0.861 1.461 -15.672 1.00 0.00 H ATOM 1423 2HG GLU A 90 0.446 0.682 -16.551 1.00 0.00 H ATOM 1424 N THR A 91 -1.005 -2.641 -14.044 1.00 0.00 N ATOM 1425 CA THR A 91 -1.083 -4.046 -13.560 1.00 0.00 C ATOM 1426 C THR A 91 -1.961 -4.105 -12.308 1.00 0.00 C ATOM 1427 O THR A 91 -2.697 -5.047 -12.098 1.00 0.00 O ATOM 1428 CB THR A 91 0.359 -4.437 -13.230 1.00 0.00 C ATOM 1429 OG1 THR A 91 1.198 -4.096 -14.325 1.00 0.00 O ATOM 1430 CG2 THR A 91 0.437 -5.943 -12.972 1.00 0.00 C ATOM 1431 H THR A 91 -0.139 -2.181 -14.112 1.00 0.00 H ATOM 1432 HA THR A 91 -1.479 -4.690 -14.329 1.00 0.00 H ATOM 1433 HB THR A 91 0.684 -3.907 -12.348 1.00 0.00 H ATOM 1434 HG1 THR A 91 1.835 -4.805 -14.444 1.00 0.00 H ATOM 1435 1HG2 THR A 91 -0.556 -6.366 -13.004 1.00 0.00 H ATOM 1436 2HG2 THR A 91 0.871 -6.120 -11.999 1.00 0.00 H ATOM 1437 3HG2 THR A 91 1.051 -6.407 -13.729 1.00 0.00 H ATOM 1438 N PHE A 92 -1.898 -3.094 -11.483 1.00 0.00 N ATOM 1439 CA PHE A 92 -2.737 -3.082 -10.252 1.00 0.00 C ATOM 1440 C PHE A 92 -4.209 -2.897 -10.639 1.00 0.00 C ATOM 1441 O PHE A 92 -5.062 -3.679 -10.269 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.223 -1.885 -9.436 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.337 -1.308 -8.589 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -4.171 -0.315 -9.117 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -3.537 -1.767 -7.282 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -5.204 0.219 -8.339 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.571 -1.234 -6.504 1.00 0.00 C ATOM 1448 CZ PHE A 92 -5.404 -0.240 -7.032 1.00 0.00 C ATOM 1449 H PHE A 92 -1.304 -2.340 -11.678 1.00 0.00 H ATOM 1450 HA PHE A 92 -2.605 -3.996 -9.695 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.418 -2.208 -8.794 1.00 0.00 H ATOM 1452 2HB PHE A 92 -1.858 -1.125 -10.111 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -4.017 0.039 -10.125 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -2.895 -2.532 -6.874 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -5.847 0.985 -8.747 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -4.725 -1.588 -5.495 1.00 0.00 H ATOM 1457 HZ PHE A 92 -6.202 0.170 -6.430 1.00 0.00 H ATOM 1458 N ASP A 93 -4.509 -1.869 -11.385 1.00 0.00 N ATOM 1459 CA ASP A 93 -5.921 -1.639 -11.794 1.00 0.00 C ATOM 1460 C ASP A 93 -6.475 -2.899 -12.448 1.00 0.00 C ATOM 1461 O ASP A 93 -7.554 -3.356 -12.123 1.00 0.00 O ATOM 1462 CB ASP A 93 -5.866 -0.484 -12.796 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.765 0.654 -12.310 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -6.993 0.732 -11.115 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -7.209 1.429 -13.141 1.00 0.00 O ATOM 1466 H ASP A 93 -3.806 -1.251 -11.676 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.520 -1.363 -10.942 1.00 0.00 H ATOM 1468 1HB ASP A 93 -4.849 -0.131 -12.883 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.211 -0.827 -13.761 1.00 0.00 H ATOM 1470 N SER A 94 -5.746 -3.475 -13.362 1.00 0.00 N ATOM 1471 CA SER A 94 -6.242 -4.714 -14.021 1.00 0.00 C ATOM 1472 C SER A 94 -6.647 -5.738 -12.958 1.00 0.00 C ATOM 1473 O SER A 94 -7.642 -6.423 -13.091 1.00 0.00 O ATOM 1474 CB SER A 94 -5.063 -5.226 -14.848 1.00 0.00 C ATOM 1475 OG SER A 94 -5.525 -5.613 -16.134 1.00 0.00 O ATOM 1476 H SER A 94 -4.873 -3.095 -13.610 1.00 0.00 H ATOM 1477 HA SER A 94 -7.077 -4.490 -14.663 1.00 0.00 H ATOM 1478 1HB SER A 94 -4.329 -4.444 -14.954 1.00 0.00 H ATOM 1479 2HB SER A 94 -4.613 -6.073 -14.344 1.00 0.00 H ATOM 1480 HG SER A 94 -6.315 -5.104 -16.332 1.00 0.00 H ATOM 1481 N LYS A 95 -5.894 -5.841 -11.896 1.00 0.00 N ATOM 1482 CA LYS A 95 -6.253 -6.811 -10.826 1.00 0.00 C ATOM 1483 C LYS A 95 -7.595 -6.412 -10.208 1.00 0.00 C ATOM 1484 O LYS A 95 -8.420 -7.245 -9.891 1.00 0.00 O ATOM 1485 CB LYS A 95 -5.134 -6.702 -9.789 1.00 0.00 C ATOM 1486 CG LYS A 95 -3.774 -6.721 -10.492 1.00 0.00 C ATOM 1487 CD LYS A 95 -3.019 -7.989 -10.102 1.00 0.00 C ATOM 1488 CE LYS A 95 -2.096 -8.403 -11.250 1.00 0.00 C ATOM 1489 NZ LYS A 95 -0.717 -8.225 -10.719 1.00 0.00 N ATOM 1490 H LYS A 95 -5.099 -5.276 -11.799 1.00 0.00 H ATOM 1491 HA LYS A 95 -6.298 -7.814 -11.222 1.00 0.00 H ATOM 1492 1HB LYS A 95 -5.242 -5.779 -9.238 1.00 0.00 H ATOM 1493 2HB LYS A 95 -5.194 -7.537 -9.106 1.00 0.00 H ATOM 1494 1HG LYS A 95 -3.919 -6.704 -11.561 1.00 0.00 H ATOM 1495 2HG LYS A 95 -3.201 -5.856 -10.191 1.00 0.00 H ATOM 1496 1HD LYS A 95 -2.431 -7.799 -9.216 1.00 0.00 H ATOM 1497 2HD LYS A 95 -3.724 -8.781 -9.906 1.00 0.00 H ATOM 1498 1HE LYS A 95 -2.269 -9.438 -11.514 1.00 0.00 H ATOM 1499 2HE LYS A 95 -2.250 -7.764 -12.104 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -0.449 -7.222 -10.777 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -0.053 -8.793 -11.284 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -0.684 -8.534 -9.728 1.00 0.00 H ATOM 1503 N LEU A 96 -7.814 -5.135 -10.037 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.092 -4.666 -9.444 1.00 0.00 C ATOM 1505 C LEU A 96 -10.182 -4.586 -10.517 1.00 0.00 C ATOM 1506 O LEU A 96 -11.353 -4.752 -10.237 1.00 0.00 O ATOM 1507 CB LEU A 96 -8.768 -3.274 -8.911 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.546 -3.338 -7.400 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.010 -1.992 -6.908 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -9.872 -3.644 -6.701 1.00 0.00 C ATOM 1511 H LEU A 96 -7.135 -4.481 -10.299 1.00 0.00 H ATOM 1512 HA LEU A 96 -9.400 -5.311 -8.637 1.00 0.00 H ATOM 1513 1HB LEU A 96 -7.871 -2.907 -9.391 1.00 0.00 H ATOM 1514 2HB LEU A 96 -9.585 -2.609 -9.127 1.00 0.00 H ATOM 1515 HG LEU A 96 -7.828 -4.115 -7.177 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -8.718 -1.551 -6.223 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -7.866 -1.332 -7.751 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -7.067 -2.142 -6.403 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -10.648 -3.776 -7.441 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -10.133 -2.825 -6.048 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -9.773 -4.549 -6.120 1.00 0.00 H ATOM 1522 N ARG A 97 -9.811 -4.326 -11.743 1.00 0.00 N ATOM 1523 CA ARG A 97 -10.835 -4.228 -12.821 1.00 0.00 C ATOM 1524 C ARG A 97 -11.697 -5.490 -12.851 1.00 0.00 C ATOM 1525 O ARG A 97 -12.825 -5.467 -13.299 1.00 0.00 O ATOM 1526 CB ARG A 97 -10.044 -4.085 -14.119 1.00 0.00 C ATOM 1527 CG ARG A 97 -9.474 -2.669 -14.210 1.00 0.00 C ATOM 1528 CD ARG A 97 -8.402 -2.618 -15.297 1.00 0.00 C ATOM 1529 NE ARG A 97 -8.745 -1.423 -16.115 1.00 0.00 N ATOM 1530 CZ ARG A 97 -7.804 -0.752 -16.719 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -6.721 -1.363 -17.114 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -7.945 0.527 -16.928 1.00 0.00 N ATOM 1533 H ARG A 97 -8.861 -4.190 -11.953 1.00 0.00 H ATOM 1534 HA ARG A 97 -11.453 -3.357 -12.673 1.00 0.00 H ATOM 1535 1HB ARG A 97 -9.236 -4.803 -14.130 1.00 0.00 H ATOM 1536 2HB ARG A 97 -10.697 -4.261 -14.960 1.00 0.00 H ATOM 1537 1HG ARG A 97 -10.268 -1.979 -14.455 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.037 -2.394 -13.262 1.00 0.00 H ATOM 1539 1HD ARG A 97 -7.422 -2.505 -14.853 1.00 0.00 H ATOM 1540 2HD ARG A 97 -8.440 -3.506 -15.907 1.00 0.00 H ATOM 1541 HE ARG A 97 -9.679 -1.138 -16.199 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -6.613 -2.344 -16.955 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -5.998 -0.848 -17.575 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -8.775 0.995 -16.626 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -7.222 1.041 -17.390 1.00 0.00 H ATOM 1546 N LYS A 98 -11.188 -6.592 -12.375 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.008 -7.834 -12.383 1.00 0.00 C ATOM 1548 C LYS A 98 -13.040 -7.764 -11.270 1.00 0.00 C ATOM 1549 O LYS A 98 -14.082 -8.387 -11.319 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.033 -8.986 -12.144 1.00 0.00 C ATOM 1551 CG LYS A 98 -9.794 -8.821 -13.027 1.00 0.00 C ATOM 1552 CD LYS A 98 -10.183 -8.983 -14.495 1.00 0.00 C ATOM 1553 CE LYS A 98 -8.921 -8.940 -15.357 1.00 0.00 C ATOM 1554 NZ LYS A 98 -9.294 -9.636 -16.620 1.00 0.00 N ATOM 1555 H LYS A 98 -10.279 -6.601 -12.010 1.00 0.00 H ATOM 1556 HA LYS A 98 -12.496 -7.939 -13.321 1.00 0.00 H ATOM 1557 1HB LYS A 98 -10.734 -8.992 -11.105 1.00 0.00 H ATOM 1558 2HB LYS A 98 -11.519 -9.921 -12.382 1.00 0.00 H ATOM 1559 1HG LYS A 98 -9.361 -7.846 -12.876 1.00 0.00 H ATOM 1560 2HG LYS A 98 -9.072 -9.572 -12.766 1.00 0.00 H ATOM 1561 1HD LYS A 98 -10.685 -9.929 -14.633 1.00 0.00 H ATOM 1562 2HD LYS A 98 -10.842 -8.177 -14.784 1.00 0.00 H ATOM 1563 1HE LYS A 98 -8.640 -7.916 -15.557 1.00 0.00 H ATOM 1564 2HE LYS A 98 -8.114 -9.465 -14.868 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -8.501 -9.586 -17.291 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -10.130 -9.176 -17.034 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -9.511 -10.632 -16.416 1.00 0.00 H ATOM 1568 N ILE A 99 -12.752 -6.992 -10.282 1.00 0.00 N ATOM 1569 CA ILE A 99 -13.695 -6.831 -9.147 1.00 0.00 C ATOM 1570 C ILE A 99 -14.367 -5.466 -9.252 1.00 0.00 C ATOM 1571 O ILE A 99 -15.272 -5.142 -8.508 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.815 -6.896 -7.903 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -11.846 -8.073 -8.031 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.688 -7.082 -6.662 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.944 -8.136 -6.797 1.00 0.00 C ATOM 1576 H ILE A 99 -11.908 -6.497 -10.294 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.426 -7.624 -9.136 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.256 -5.975 -7.814 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -12.408 -8.992 -8.115 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -11.237 -7.940 -8.914 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -13.267 -6.525 -5.838 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -13.729 -8.129 -6.405 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -14.686 -6.721 -6.867 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -10.020 -7.612 -7.000 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.729 -9.168 -6.562 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -11.444 -7.673 -5.961 1.00 0.00 H ATOM 1587 N PHE A 100 -13.910 -4.656 -10.165 1.00 0.00 N ATOM 1588 CA PHE A 100 -14.491 -3.302 -10.317 1.00 0.00 C ATOM 1589 C PHE A 100 -14.950 -3.062 -11.756 1.00 0.00 C ATOM 1590 O PHE A 100 -15.611 -2.085 -12.043 1.00 0.00 O ATOM 1591 CB PHE A 100 -13.328 -2.384 -9.980 1.00 0.00 C ATOM 1592 CG PHE A 100 -13.512 -1.813 -8.601 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -12.414 -1.716 -7.746 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -14.774 -1.385 -8.177 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -12.571 -1.188 -6.460 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -14.935 -0.856 -6.890 1.00 0.00 C ATOM 1597 CZ PHE A 100 -13.833 -0.757 -6.031 1.00 0.00 C ATOM 1598 H PHE A 100 -13.167 -4.932 -10.742 1.00 0.00 H ATOM 1599 HA PHE A 100 -15.298 -3.148 -9.623 1.00 0.00 H ATOM 1600 1HB PHE A 100 -12.407 -2.948 -10.014 1.00 0.00 H ATOM 1601 2HB PHE A 100 -13.284 -1.590 -10.699 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -11.443 -2.052 -8.080 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -15.622 -1.467 -8.841 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -11.721 -1.114 -5.798 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -15.909 -0.524 -6.560 1.00 0.00 H ATOM 1606 HZ PHE A 100 -13.956 -0.349 -5.039 1.00 0.00 H ATOM 1607 N ASN A 101 -14.587 -3.934 -12.664 1.00 0.00 N ATOM 1608 CA ASN A 101 -14.987 -3.756 -14.093 1.00 0.00 C ATOM 1609 C ASN A 101 -14.449 -2.432 -14.646 1.00 0.00 C ATOM 1610 O ASN A 101 -14.766 -2.029 -15.748 1.00 0.00 O ATOM 1611 CB ASN A 101 -16.507 -3.746 -14.056 1.00 0.00 C ATOM 1612 CG ASN A 101 -17.061 -3.123 -15.340 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -17.379 -1.951 -15.370 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -17.191 -3.861 -16.407 1.00 0.00 N ATOM 1615 H ASN A 101 -14.043 -4.703 -12.408 1.00 0.00 H ATOM 1616 HA ASN A 101 -14.637 -4.583 -14.688 1.00 0.00 H ATOM 1617 1HB ASN A 101 -16.866 -4.759 -13.959 1.00 0.00 H ATOM 1618 2HB ASN A 101 -16.826 -3.169 -13.208 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -16.933 -4.807 -16.383 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -17.547 -3.472 -17.232 1.00 0.00 H ATOM 1621 N ASN A 102 -13.637 -1.761 -13.888 1.00 0.00 N ATOM 1622 CA ASN A 102 -13.067 -0.465 -14.349 1.00 0.00 C ATOM 1623 C ASN A 102 -11.750 -0.188 -13.619 1.00 0.00 C ATOM 1624 O ASN A 102 -11.253 -1.016 -12.882 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.116 0.584 -13.980 1.00 0.00 C ATOM 1626 CG ASN A 102 -14.582 0.363 -12.542 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -13.776 0.180 -11.653 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -15.859 0.381 -12.271 1.00 0.00 N ATOM 1629 H ASN A 102 -13.400 -2.111 -13.014 1.00 0.00 H ATOM 1630 HA ASN A 102 -12.914 -0.477 -15.417 1.00 0.00 H ATOM 1631 1HB ASN A 102 -13.683 1.569 -14.071 1.00 0.00 H ATOM 1632 2HB ASN A 102 -14.960 0.500 -14.647 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -16.510 0.536 -12.986 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -16.166 0.239 -11.351 1.00 0.00 H ATOM 1635 N GLY A 103 -11.181 0.969 -13.813 1.00 0.00 N ATOM 1636 CA GLY A 103 -9.900 1.289 -13.124 1.00 0.00 C ATOM 1637 C GLY A 103 -10.187 2.132 -11.882 1.00 0.00 C ATOM 1638 O GLY A 103 -11.204 2.790 -11.789 1.00 0.00 O ATOM 1639 H GLY A 103 -11.597 1.628 -14.408 1.00 0.00 H ATOM 1640 1HA GLY A 103 -9.410 0.370 -12.833 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.259 1.844 -13.791 1.00 0.00 H ATOM 1642 N LEU A 104 -9.300 2.119 -10.925 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.531 2.925 -9.694 1.00 0.00 C ATOM 1644 C LEU A 104 -10.017 4.323 -10.077 1.00 0.00 C ATOM 1645 O LEU A 104 -10.800 4.935 -9.377 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.172 2.998 -9.000 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.341 2.689 -7.514 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.847 1.253 -7.342 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.991 2.845 -6.810 1.00 0.00 C ATOM 1650 H LEU A 104 -8.484 1.582 -11.017 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.247 2.438 -9.054 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.500 2.278 -9.446 1.00 0.00 H ATOM 1653 2HB LEU A 104 -7.762 3.989 -9.115 1.00 0.00 H ATOM 1654 HG LEU A 104 -9.055 3.375 -7.083 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -9.731 1.257 -6.723 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -8.081 0.653 -6.874 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -9.086 0.838 -8.310 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.461 3.688 -7.230 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.405 1.948 -6.951 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -7.150 3.008 -5.755 1.00 0.00 H ATOM 1661 N ARG A 105 -9.561 4.827 -11.188 1.00 0.00 N ATOM 1662 CA ARG A 105 -9.994 6.181 -11.631 1.00 0.00 C ATOM 1663 C ARG A 105 -11.506 6.199 -11.872 1.00 0.00 C ATOM 1664 O ARG A 105 -12.201 7.110 -11.468 1.00 0.00 O ATOM 1665 CB ARG A 105 -9.222 6.428 -12.917 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.944 5.801 -14.096 1.00 0.00 C ATOM 1667 CD ARG A 105 -9.195 6.194 -15.353 1.00 0.00 C ATOM 1668 NE ARG A 105 -10.227 6.266 -16.421 1.00 0.00 N ATOM 1669 CZ ARG A 105 -10.389 7.369 -17.095 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -9.436 7.800 -17.877 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -11.503 8.042 -16.991 1.00 0.00 N ATOM 1672 H ARG A 105 -8.934 4.312 -11.738 1.00 0.00 H ATOM 1673 HA ARG A 105 -9.718 6.922 -10.913 1.00 0.00 H ATOM 1674 1HB ARG A 105 -9.129 7.491 -13.079 1.00 0.00 H ATOM 1675 2HB ARG A 105 -8.238 5.991 -12.831 1.00 0.00 H ATOM 1676 1HG ARG A 105 -9.954 4.725 -13.990 1.00 0.00 H ATOM 1677 2HG ARG A 105 -10.955 6.175 -14.145 1.00 0.00 H ATOM 1678 1HD ARG A 105 -8.731 7.159 -15.200 1.00 0.00 H ATOM 1679 2HD ARG A 105 -8.455 5.450 -15.592 1.00 0.00 H ATOM 1680 HE ARG A 105 -10.784 5.484 -16.619 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -8.585 7.282 -17.956 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -9.558 8.648 -18.392 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -12.233 7.710 -16.394 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -11.624 8.890 -17.506 1.00 0.00 H ATOM 1685 N ASP A 106 -12.016 5.196 -12.533 1.00 0.00 N ATOM 1686 CA ASP A 106 -13.480 5.147 -12.807 1.00 0.00 C ATOM 1687 C ASP A 106 -14.255 5.062 -11.493 1.00 0.00 C ATOM 1688 O ASP A 106 -15.421 5.399 -11.424 1.00 0.00 O ATOM 1689 CB ASP A 106 -13.686 3.880 -13.637 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.184 4.263 -15.031 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -13.482 3.980 -15.988 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -15.259 4.833 -15.118 1.00 0.00 O ATOM 1693 H ASP A 106 -11.433 4.476 -12.851 1.00 0.00 H ATOM 1694 HA ASP A 106 -13.787 6.013 -13.373 1.00 0.00 H ATOM 1695 1HB ASP A 106 -12.750 3.349 -13.720 1.00 0.00 H ATOM 1696 2HB ASP A 106 -14.418 3.250 -13.155 1.00 0.00 H ATOM 1697 N LEU A 107 -13.612 4.623 -10.446 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.311 4.525 -9.129 1.00 0.00 C ATOM 1699 C LEU A 107 -14.557 5.928 -8.572 1.00 0.00 C ATOM 1700 O LEU A 107 -15.491 6.159 -7.833 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.360 3.745 -8.217 1.00 0.00 C ATOM 1702 CG LEU A 107 -13.095 2.358 -8.805 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -12.106 1.608 -7.913 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.405 1.567 -8.879 1.00 0.00 C ATOM 1705 H LEU A 107 -12.667 4.364 -10.525 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.244 3.994 -9.234 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.427 4.281 -8.129 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.805 3.639 -7.239 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.678 2.462 -9.795 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.621 0.832 -8.487 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -12.633 1.165 -7.082 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -11.363 2.298 -7.539 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.731 1.317 -7.880 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -14.246 0.661 -9.443 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -15.161 2.165 -9.366 1.00 0.00 H ATOM 1716 N GLN A 108 -13.725 6.864 -8.933 1.00 0.00 N ATOM 1717 CA GLN A 108 -13.904 8.259 -8.438 1.00 0.00 C ATOM 1718 C GLN A 108 -14.273 9.177 -9.605 1.00 0.00 C ATOM 1719 O GLN A 108 -13.806 9.005 -10.713 1.00 0.00 O ATOM 1720 CB GLN A 108 -12.545 8.648 -7.855 1.00 0.00 C ATOM 1721 CG GLN A 108 -11.509 8.698 -8.978 1.00 0.00 C ATOM 1722 CD GLN A 108 -10.170 9.185 -8.421 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -9.779 8.807 -7.335 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -9.446 10.012 -9.125 1.00 0.00 N ATOM 1725 H GLN A 108 -12.982 6.652 -9.536 1.00 0.00 H ATOM 1726 HA GLN A 108 -14.661 8.296 -7.672 1.00 0.00 H ATOM 1727 1HB GLN A 108 -12.618 9.619 -7.386 1.00 0.00 H ATOM 1728 2HB GLN A 108 -12.242 7.916 -7.121 1.00 0.00 H ATOM 1729 1HG GLN A 108 -11.387 7.709 -9.398 1.00 0.00 H ATOM 1730 2HG GLN A 108 -11.845 9.376 -9.746 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -9.762 10.313 -10.003 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -8.588 10.329 -8.776 1.00 0.00 H ATOM 1733 N ASN A 109 -15.109 10.150 -9.370 1.00 0.00 N ATOM 1734 CA ASN A 109 -15.506 11.071 -10.473 1.00 0.00 C ATOM 1735 C ASN A 109 -14.659 12.344 -10.433 1.00 0.00 C ATOM 1736 O ASN A 109 -14.933 13.304 -11.124 1.00 0.00 O ATOM 1737 CB ASN A 109 -16.976 11.401 -10.211 1.00 0.00 C ATOM 1738 CG ASN A 109 -17.461 12.425 -11.241 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -18.038 13.434 -10.887 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -17.247 12.207 -12.509 1.00 0.00 N ATOM 1741 H ASN A 109 -15.478 10.273 -8.470 1.00 0.00 H ATOM 1742 HA ASN A 109 -15.404 10.580 -11.429 1.00 0.00 H ATOM 1743 1HB ASN A 109 -17.569 10.500 -10.288 1.00 0.00 H ATOM 1744 2HB ASN A 109 -17.080 11.815 -9.219 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -16.780 11.395 -12.795 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -17.555 12.856 -13.177 1.00 0.00 H ATOM 1747 N GLY A 110 -13.633 12.363 -9.628 1.00 0.00 N ATOM 1748 CA GLY A 110 -12.778 13.581 -9.548 1.00 0.00 C ATOM 1749 C GLY A 110 -13.184 14.407 -8.327 1.00 0.00 C ATOM 1750 O GLY A 110 -12.409 15.185 -7.806 1.00 0.00 O ATOM 1751 H GLY A 110 -13.427 11.581 -9.075 1.00 0.00 H ATOM 1752 1HA GLY A 110 -11.742 13.288 -9.458 1.00 0.00 H ATOM 1753 2HA GLY A 110 -12.910 14.173 -10.439 1.00 0.00 H ATOM 1754 N ARG A 111 -14.394 14.248 -7.866 1.00 0.00 N ATOM 1755 CA ARG A 111 -14.846 15.024 -6.681 1.00 0.00 C ATOM 1756 C ARG A 111 -15.346 14.073 -5.590 1.00 0.00 C ATOM 1757 O ARG A 111 -14.571 13.489 -4.859 1.00 0.00 O ATOM 1758 CB ARG A 111 -15.975 15.915 -7.203 1.00 0.00 C ATOM 1759 CG ARG A 111 -15.379 17.150 -7.882 1.00 0.00 C ATOM 1760 CD ARG A 111 -16.497 18.140 -8.212 1.00 0.00 C ATOM 1761 NE ARG A 111 -15.987 18.927 -9.368 1.00 0.00 N ATOM 1762 CZ ARG A 111 -15.555 20.146 -9.190 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -16.405 21.119 -9.007 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -14.274 20.391 -9.188 1.00 0.00 N ATOM 1765 H ARG A 111 -15.006 13.617 -8.300 1.00 0.00 H ATOM 1766 HA ARG A 111 -14.052 15.632 -6.302 1.00 0.00 H ATOM 1767 1HB ARG A 111 -16.567 15.362 -7.918 1.00 0.00 H ATOM 1768 2HB ARG A 111 -16.600 16.224 -6.379 1.00 0.00 H ATOM 1769 1HG ARG A 111 -14.669 17.617 -7.215 1.00 0.00 H ATOM 1770 2HG ARG A 111 -14.881 16.856 -8.793 1.00 0.00 H ATOM 1771 1HD ARG A 111 -17.399 17.610 -8.483 1.00 0.00 H ATOM 1772 2HD ARG A 111 -16.682 18.794 -7.373 1.00 0.00 H ATOM 1773 HE ARG A 111 -15.976 18.530 -10.263 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -17.387 20.933 -9.002 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -16.073 22.053 -8.871 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -13.623 19.645 -9.323 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -13.944 21.324 -9.052 1.00 0.00 H ATOM 1778 N ASP A 112 -16.629 13.916 -5.476 1.00 0.00 N ATOM 1779 CA ASP A 112 -17.185 13.005 -4.433 1.00 0.00 C ATOM 1780 C ASP A 112 -16.849 11.548 -4.765 1.00 0.00 C ATOM 1781 O ASP A 112 -17.636 10.840 -5.362 1.00 0.00 O ATOM 1782 CB ASP A 112 -18.699 13.227 -4.473 1.00 0.00 C ATOM 1783 CG ASP A 112 -19.225 13.415 -3.048 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -18.487 13.126 -2.121 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -20.359 13.845 -2.909 1.00 0.00 O ATOM 1786 H ASP A 112 -17.227 14.399 -6.075 1.00 0.00 H ATOM 1787 HA ASP A 112 -16.800 13.267 -3.461 1.00 0.00 H ATOM 1788 1HB ASP A 112 -18.917 14.110 -5.058 1.00 0.00 H ATOM 1789 2HB ASP A 112 -19.177 12.370 -4.922 1.00 0.00 H ATOM 1790 N GLU A 113 -15.688 11.094 -4.382 1.00 0.00 N ATOM 1791 CA GLU A 113 -15.308 9.682 -4.677 1.00 0.00 C ATOM 1792 C GLU A 113 -15.176 8.884 -3.376 1.00 0.00 C ATOM 1793 O GLU A 113 -15.628 7.760 -3.278 1.00 0.00 O ATOM 1794 CB GLU A 113 -13.960 9.775 -5.388 1.00 0.00 C ATOM 1795 CG GLU A 113 -12.890 10.239 -4.397 1.00 0.00 C ATOM 1796 CD GLU A 113 -11.594 10.539 -5.151 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -10.835 9.611 -5.376 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -11.382 11.693 -5.489 1.00 0.00 O ATOM 1799 H GLU A 113 -15.067 11.679 -3.900 1.00 0.00 H ATOM 1800 HA GLU A 113 -16.038 9.226 -5.328 1.00 0.00 H ATOM 1801 1HB GLU A 113 -13.692 8.805 -5.780 1.00 0.00 H ATOM 1802 2HB GLU A 113 -14.029 10.485 -6.199 1.00 0.00 H ATOM 1803 1HG GLU A 113 -13.230 11.132 -3.892 1.00 0.00 H ATOM 1804 2HG GLU A 113 -12.711 9.460 -3.671 1.00 0.00 H ATOM 1805 N ASN A 114 -14.566 9.463 -2.377 1.00 0.00 N ATOM 1806 CA ASN A 114 -14.403 8.755 -1.077 1.00 0.00 C ATOM 1807 C ASN A 114 -14.090 7.270 -1.294 1.00 0.00 C ATOM 1808 O ASN A 114 -14.902 6.410 -1.013 1.00 0.00 O ATOM 1809 CB ASN A 114 -15.746 8.928 -0.371 1.00 0.00 C ATOM 1810 CG ASN A 114 -16.117 10.411 -0.334 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -15.280 11.265 -0.553 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -17.346 10.757 -0.063 1.00 0.00 N ATOM 1813 H ASN A 114 -14.220 10.371 -2.478 1.00 0.00 H ATOM 1814 HA ASN A 114 -13.624 9.220 -0.495 1.00 0.00 H ATOM 1815 1HB ASN A 114 -16.507 8.377 -0.905 1.00 0.00 H ATOM 1816 2HB ASN A 114 -15.669 8.555 0.635 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -18.020 10.069 0.114 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -17.594 11.705 -0.035 1.00 0.00 H ATOM 1819 N LEU A 115 -12.918 6.959 -1.780 1.00 0.00 N ATOM 1820 CA LEU A 115 -12.559 5.527 -1.996 1.00 0.00 C ATOM 1821 C LEU A 115 -12.054 4.917 -0.684 1.00 0.00 C ATOM 1822 O LEU A 115 -10.936 4.449 -0.598 1.00 0.00 O ATOM 1823 CB LEU A 115 -11.435 5.539 -3.040 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.844 6.384 -4.250 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.917 6.076 -5.429 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -13.285 6.055 -4.650 1.00 0.00 C ATOM 1827 H LEU A 115 -12.271 7.665 -1.991 1.00 0.00 H ATOM 1828 HA LEU A 115 -13.407 4.976 -2.370 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.542 5.956 -2.597 1.00 0.00 H ATOM 1830 2HB LEU A 115 -11.235 4.528 -3.361 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.766 7.430 -3.997 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -10.649 6.996 -5.926 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -11.428 5.426 -6.126 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.025 5.587 -5.068 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -13.959 6.751 -4.174 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -13.524 5.050 -4.337 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -13.387 6.131 -5.723 1.00 0.00 H ATOM 1838 N SER A 116 -12.863 4.929 0.342 1.00 0.00 N ATOM 1839 CA SER A 116 -12.414 4.360 1.648 1.00 0.00 C ATOM 1840 C SER A 116 -13.565 3.627 2.346 1.00 0.00 C ATOM 1841 O SER A 116 -13.523 3.386 3.536 1.00 0.00 O ATOM 1842 CB SER A 116 -11.977 5.569 2.473 1.00 0.00 C ATOM 1843 OG SER A 116 -11.616 5.141 3.779 1.00 0.00 O ATOM 1844 H SER A 116 -13.757 5.319 0.259 1.00 0.00 H ATOM 1845 HA SER A 116 -11.579 3.695 1.501 1.00 0.00 H ATOM 1846 1HB SER A 116 -11.129 6.039 2.006 1.00 0.00 H ATOM 1847 2HB SER A 116 -12.794 6.278 2.529 1.00 0.00 H ATOM 1848 HG SER A 116 -10.671 5.274 3.883 1.00 0.00 H ATOM 1849 N GLN A 117 -14.591 3.267 1.624 1.00 0.00 N ATOM 1850 CA GLN A 117 -15.734 2.549 2.263 1.00 0.00 C ATOM 1851 C GLN A 117 -16.099 1.300 1.452 1.00 0.00 C ATOM 1852 O GLN A 117 -17.208 0.809 1.514 1.00 0.00 O ATOM 1853 CB GLN A 117 -16.892 3.552 2.256 1.00 0.00 C ATOM 1854 CG GLN A 117 -17.345 3.809 0.816 1.00 0.00 C ATOM 1855 CD GLN A 117 -16.788 5.146 0.333 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -15.940 5.735 0.975 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -17.232 5.655 -0.783 1.00 0.00 N ATOM 1858 H GLN A 117 -14.611 3.467 0.664 1.00 0.00 H ATOM 1859 HA GLN A 117 -15.488 2.280 3.277 1.00 0.00 H ATOM 1860 1HB GLN A 117 -17.716 3.152 2.828 1.00 0.00 H ATOM 1861 2HB GLN A 117 -16.565 4.482 2.699 1.00 0.00 H ATOM 1862 1HG GLN A 117 -16.984 3.020 0.176 1.00 0.00 H ATOM 1863 2HG GLN A 117 -18.423 3.836 0.778 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -17.913 5.180 -1.302 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -16.885 6.513 -1.099 1.00 0.00 H ATOM 1866 N TYR A 118 -15.172 0.785 0.690 1.00 0.00 N ATOM 1867 CA TYR A 118 -15.464 -0.428 -0.128 1.00 0.00 C ATOM 1868 C TYR A 118 -14.783 -1.658 0.481 1.00 0.00 C ATOM 1869 O TYR A 118 -15.028 -2.777 0.076 1.00 0.00 O ATOM 1870 CB TYR A 118 -14.871 -0.116 -1.503 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.488 -1.017 -2.549 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -16.423 -0.501 -3.455 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -15.119 -2.367 -2.618 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -16.988 -1.333 -4.430 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -15.685 -3.199 -3.593 1.00 0.00 C ATOM 1876 CZ TYR A 118 -16.620 -2.681 -4.499 1.00 0.00 C ATOM 1877 OH TYR A 118 -17.175 -3.501 -5.462 1.00 0.00 O ATOM 1878 H TYR A 118 -14.284 1.198 0.652 1.00 0.00 H ATOM 1879 HA TYR A 118 -16.528 -0.584 -0.211 1.00 0.00 H ATOM 1880 1HB TYR A 118 -15.074 0.914 -1.755 1.00 0.00 H ATOM 1881 2HB TYR A 118 -13.804 -0.275 -1.478 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -16.706 0.541 -3.402 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -14.397 -2.767 -1.921 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -17.709 -0.932 -5.127 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -15.400 -4.239 -3.647 1.00 0.00 H ATOM 1886 HH TYR A 118 -18.047 -3.764 -5.161 1.00 0.00 H ATOM 1887 N GLY A 119 -13.928 -1.462 1.447 1.00 0.00 N ATOM 1888 CA GLY A 119 -13.233 -2.625 2.068 1.00 0.00 C ATOM 1889 C GLY A 119 -12.398 -3.334 1.003 1.00 0.00 C ATOM 1890 O GLY A 119 -12.474 -4.534 0.834 1.00 0.00 O ATOM 1891 H GLY A 119 -13.739 -0.552 1.760 1.00 0.00 H ATOM 1892 1HA GLY A 119 -12.590 -2.278 2.865 1.00 0.00 H ATOM 1893 2HA GLY A 119 -13.964 -3.312 2.465 1.00 0.00 H ATOM 1894 N ILE A 120 -11.604 -2.595 0.277 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.764 -3.218 -0.786 1.00 0.00 C ATOM 1896 C ILE A 120 -9.699 -4.123 -0.163 1.00 0.00 C ATOM 1897 O ILE A 120 -9.623 -5.297 -0.459 1.00 0.00 O ATOM 1898 CB ILE A 120 -10.114 -2.040 -1.512 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.169 -1.315 -2.351 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -9.001 -2.552 -2.427 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -10.794 0.163 -2.481 1.00 0.00 C ATOM 1902 H ILE A 120 -11.563 -1.628 0.429 1.00 0.00 H ATOM 1903 HA ILE A 120 -11.380 -3.777 -1.473 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.696 -1.356 -0.787 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.216 -1.762 -3.334 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -12.132 -1.398 -1.871 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.071 -2.582 -1.880 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -8.900 -1.892 -3.274 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -9.248 -3.546 -2.772 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -11.568 0.770 -2.035 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -10.692 0.418 -3.525 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -9.858 0.342 -1.972 1.00 0.00 H ATOM 1913 N VAL A 121 -8.876 -3.588 0.700 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.816 -4.421 1.341 1.00 0.00 C ATOM 1915 C VAL A 121 -6.894 -5.017 0.272 1.00 0.00 C ATOM 1916 O VAL A 121 -7.340 -5.675 -0.648 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.571 -5.528 2.078 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.585 -6.355 2.904 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -9.614 -4.902 3.007 1.00 0.00 C ATOM 1920 H VAL A 121 -8.956 -2.636 0.926 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.248 -3.832 2.043 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.063 -6.168 1.360 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -6.669 -5.799 3.033 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -7.374 -7.282 2.391 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -8.016 -6.569 3.871 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -9.905 -5.622 3.758 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -10.481 -4.612 2.431 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -9.193 -4.031 3.486 1.00 0.00 H ATOM 1929 N CYS A 122 -5.612 -4.796 0.382 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.675 -5.352 -0.636 1.00 0.00 C ATOM 1931 C CYS A 122 -3.263 -5.481 -0.057 1.00 0.00 C ATOM 1932 O CYS A 122 -2.868 -4.739 0.821 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.700 -4.341 -1.785 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.324 -4.667 -2.916 1.00 0.00 S ATOM 1935 H CYS A 122 -5.267 -4.262 1.127 1.00 0.00 H ATOM 1936 HA CYS A 122 -5.026 -6.310 -0.985 1.00 0.00 H ATOM 1937 1HB CYS A 122 -5.635 -4.429 -2.319 1.00 0.00 H ATOM 1938 2HB CYS A 122 -4.610 -3.342 -1.385 1.00 0.00 H ATOM 1939 HG CYS A 122 -3.476 -5.520 -3.329 1.00 0.00 H ATOM 1940 N LYS A 123 -2.500 -6.420 -0.552 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.108 -6.607 -0.048 1.00 0.00 C ATOM 1942 C LYS A 123 -0.110 -6.227 -1.143 1.00 0.00 C ATOM 1943 O LYS A 123 -0.418 -6.289 -2.316 1.00 0.00 O ATOM 1944 CB LYS A 123 -1.002 -8.098 0.268 1.00 0.00 C ATOM 1945 CG LYS A 123 0.386 -8.396 0.835 1.00 0.00 C ATOM 1946 CD LYS A 123 0.707 -9.879 0.646 1.00 0.00 C ATOM 1947 CE LYS A 123 0.564 -10.243 -0.832 1.00 0.00 C ATOM 1948 NZ LYS A 123 1.852 -10.899 -1.194 1.00 0.00 N ATOM 1949 H LYS A 123 -2.842 -7.001 -1.262 1.00 0.00 H ATOM 1950 HA LYS A 123 -0.942 -6.023 0.842 1.00 0.00 H ATOM 1951 1HB LYS A 123 -1.756 -8.368 0.992 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.149 -8.668 -0.636 1.00 0.00 H ATOM 1953 1HG LYS A 123 1.120 -7.799 0.316 1.00 0.00 H ATOM 1954 2HG LYS A 123 0.406 -8.157 1.886 1.00 0.00 H ATOM 1955 1HD LYS A 123 1.720 -10.072 0.971 1.00 0.00 H ATOM 1956 2HD LYS A 123 0.022 -10.474 1.230 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.263 -10.928 -0.970 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.421 -9.353 -1.425 1.00 0.00 H ATOM 1959 1HZ LYS A 123 2.478 -10.205 -1.652 1.00 0.00 H ATOM 1960 2HZ LYS A 123 1.667 -11.686 -1.849 1.00 0.00 H ATOM 1961 3HZ LYS A 123 2.311 -11.264 -0.336 1.00 0.00 H ATOM 1962 N MET A 124 1.080 -5.826 -0.782 1.00 0.00 N ATOM 1963 CA MET A 124 2.066 -5.442 -1.840 1.00 0.00 C ATOM 1964 C MET A 124 3.497 -5.478 -1.313 1.00 0.00 C ATOM 1965 O MET A 124 3.773 -5.089 -0.197 1.00 0.00 O ATOM 1966 CB MET A 124 1.700 -4.012 -2.237 1.00 0.00 C ATOM 1967 CG MET A 124 1.195 -3.248 -1.021 1.00 0.00 C ATOM 1968 SD MET A 124 -0.605 -3.166 -1.065 1.00 0.00 S ATOM 1969 CE MET A 124 -0.729 -1.822 0.124 1.00 0.00 C ATOM 1970 H MET A 124 1.320 -5.768 0.172 1.00 0.00 H ATOM 1971 HA MET A 124 1.967 -6.086 -2.694 1.00 0.00 H ATOM 1972 1HB MET A 124 2.572 -3.511 -2.626 1.00 0.00 H ATOM 1973 2HB MET A 124 0.933 -4.035 -2.992 1.00 0.00 H ATOM 1974 1HG MET A 124 1.509 -3.757 -0.121 1.00 0.00 H ATOM 1975 2HG MET A 124 1.601 -2.248 -1.029 1.00 0.00 H ATOM 1976 1HE MET A 124 -1.451 -1.098 -0.224 1.00 0.00 H ATOM 1977 2HE MET A 124 0.237 -1.353 0.220 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.033 -2.219 1.081 1.00 0.00 H ATOM 1979 N ASN A 125 4.415 -5.908 -2.129 1.00 0.00 N ATOM 1980 CA ASN A 125 5.837 -5.929 -1.696 1.00 0.00 C ATOM 1981 C ASN A 125 6.410 -4.533 -1.906 1.00 0.00 C ATOM 1982 O ASN A 125 6.653 -4.111 -3.019 1.00 0.00 O ATOM 1983 CB ASN A 125 6.530 -6.945 -2.605 1.00 0.00 C ATOM 1984 CG ASN A 125 6.507 -8.322 -1.941 1.00 0.00 C ATOM 1985 OD1 ASN A 125 5.557 -8.670 -1.268 1.00 0.00 O ATOM 1986 ND2 ASN A 125 7.521 -9.127 -2.103 1.00 0.00 N ATOM 1987 H ASN A 125 4.171 -6.186 -3.035 1.00 0.00 H ATOM 1988 HA ASN A 125 5.918 -6.227 -0.664 1.00 0.00 H ATOM 1989 1HB ASN A 125 6.013 -6.991 -3.553 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.553 -6.642 -2.767 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 8.288 -8.847 -2.645 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 7.516 -10.013 -1.682 1.00 0.00 H ATOM 1993 N ILE A 126 6.594 -3.796 -0.853 1.00 0.00 N ATOM 1994 CA ILE A 126 7.110 -2.411 -1.006 1.00 0.00 C ATOM 1995 C ILE A 126 8.555 -2.308 -0.521 1.00 0.00 C ATOM 1996 O ILE A 126 8.947 -2.940 0.439 1.00 0.00 O ATOM 1997 CB ILE A 126 6.180 -1.569 -0.126 1.00 0.00 C ATOM 1998 CG1 ILE A 126 4.862 -1.318 -0.861 1.00 0.00 C ATOM 1999 CG2 ILE A 126 6.830 -0.226 0.206 1.00 0.00 C ATOM 2000 CD1 ILE A 126 3.897 -0.582 0.070 1.00 0.00 C ATOM 2001 H ILE A 126 6.368 -4.141 0.037 1.00 0.00 H ATOM 2002 HA ILE A 126 7.030 -2.094 -2.033 1.00 0.00 H ATOM 2003 HB ILE A 126 5.981 -2.104 0.791 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 5.049 -0.714 -1.738 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.427 -2.260 -1.157 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 6.992 -0.161 1.271 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 6.177 0.572 -0.111 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.776 -0.142 -0.308 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 4.356 -0.465 1.042 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 2.987 -1.155 0.170 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.669 0.390 -0.340 1.00 0.00 H ATOM 2012 N LYS A 127 9.344 -1.493 -1.167 1.00 0.00 N ATOM 2013 CA LYS A 127 10.759 -1.325 -0.722 1.00 0.00 C ATOM 2014 C LYS A 127 10.842 -0.080 0.168 1.00 0.00 C ATOM 2015 O LYS A 127 10.505 1.012 -0.243 1.00 0.00 O ATOM 2016 CB LYS A 127 11.577 -1.192 -2.021 1.00 0.00 C ATOM 2017 CG LYS A 127 12.600 -0.049 -1.928 1.00 0.00 C ATOM 2018 CD LYS A 127 13.738 -0.458 -0.991 1.00 0.00 C ATOM 2019 CE LYS A 127 15.013 -0.684 -1.807 1.00 0.00 C ATOM 2020 NZ LYS A 127 15.632 0.664 -1.931 1.00 0.00 N ATOM 2021 H LYS A 127 8.995 -0.975 -1.934 1.00 0.00 H ATOM 2022 HA LYS A 127 11.082 -2.196 -0.170 1.00 0.00 H ATOM 2023 1HB LYS A 127 12.102 -2.119 -2.198 1.00 0.00 H ATOM 2024 2HB LYS A 127 10.907 -1.006 -2.842 1.00 0.00 H ATOM 2025 1HG LYS A 127 13.000 0.154 -2.911 1.00 0.00 H ATOM 2026 2HG LYS A 127 12.121 0.838 -1.546 1.00 0.00 H ATOM 2027 1HD LYS A 127 13.908 0.326 -0.266 1.00 0.00 H ATOM 2028 2HD LYS A 127 13.475 -1.370 -0.481 1.00 0.00 H ATOM 2029 1HE LYS A 127 15.677 -1.359 -1.285 1.00 0.00 H ATOM 2030 2HE LYS A 127 14.771 -1.071 -2.784 1.00 0.00 H ATOM 2031 1HZ LYS A 127 16.619 0.567 -2.243 1.00 0.00 H ATOM 2032 2HZ LYS A 127 15.605 1.143 -1.007 1.00 0.00 H ATOM 2033 3HZ LYS A 127 15.103 1.226 -2.629 1.00 0.00 H ATOM 2034 N VAL A 128 11.251 -0.241 1.395 1.00 0.00 N ATOM 2035 CA VAL A 128 11.311 0.930 2.313 1.00 0.00 C ATOM 2036 C VAL A 128 12.688 1.594 2.300 1.00 0.00 C ATOM 2037 O VAL A 128 13.716 0.946 2.249 1.00 0.00 O ATOM 2038 CB VAL A 128 10.996 0.373 3.699 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.575 -0.188 3.700 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.988 -0.738 4.049 1.00 0.00 C ATOM 2041 H VAL A 128 11.492 -1.134 1.718 1.00 0.00 H ATOM 2042 HA VAL A 128 10.557 1.650 2.038 1.00 0.00 H ATOM 2043 HB VAL A 128 11.067 1.168 4.429 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.590 -1.204 3.333 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 8.951 0.418 3.059 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.181 -0.173 4.705 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.761 -1.621 3.472 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 11.913 -0.967 5.101 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 12.991 -0.408 3.823 1.00 0.00 H ATOM 2050 N LYS A 129 12.689 2.894 2.360 1.00 0.00 N ATOM 2051 CA LYS A 129 13.958 3.671 2.368 1.00 0.00 C ATOM 2052 C LYS A 129 13.728 4.944 3.188 1.00 0.00 C ATOM 2053 O LYS A 129 12.635 5.192 3.649 1.00 0.00 O ATOM 2054 CB LYS A 129 14.225 3.993 0.892 1.00 0.00 C ATOM 2055 CG LYS A 129 15.034 5.287 0.761 1.00 0.00 C ATOM 2056 CD LYS A 129 15.257 5.597 -0.722 1.00 0.00 C ATOM 2057 CE LYS A 129 15.481 7.101 -0.909 1.00 0.00 C ATOM 2058 NZ LYS A 129 16.714 7.200 -1.738 1.00 0.00 N ATOM 2059 H LYS A 129 11.834 3.370 2.410 1.00 0.00 H ATOM 2060 HA LYS A 129 14.766 3.086 2.781 1.00 0.00 H ATOM 2061 1HB LYS A 129 14.777 3.181 0.444 1.00 0.00 H ATOM 2062 2HB LYS A 129 13.284 4.108 0.379 1.00 0.00 H ATOM 2063 1HG LYS A 129 14.493 6.101 1.223 1.00 0.00 H ATOM 2064 2HG LYS A 129 15.989 5.166 1.247 1.00 0.00 H ATOM 2065 1HD LYS A 129 16.125 5.058 -1.073 1.00 0.00 H ATOM 2066 2HD LYS A 129 14.391 5.290 -1.287 1.00 0.00 H ATOM 2067 1HE LYS A 129 14.638 7.546 -1.426 1.00 0.00 H ATOM 2068 2HE LYS A 129 15.635 7.580 0.045 1.00 0.00 H ATOM 2069 1HZ LYS A 129 16.942 8.201 -1.904 1.00 0.00 H ATOM 2070 2HZ LYS A 129 16.558 6.724 -2.649 1.00 0.00 H ATOM 2071 3HZ LYS A 129 17.505 6.746 -1.239 1.00 0.00 H ATOM 2072 N MET A 130 14.730 5.747 3.393 1.00 0.00 N ATOM 2073 CA MET A 130 14.514 6.983 4.201 1.00 0.00 C ATOM 2074 C MET A 130 14.453 8.228 3.310 1.00 0.00 C ATOM 2075 O MET A 130 15.440 8.906 3.105 1.00 0.00 O ATOM 2076 CB MET A 130 15.703 7.053 5.151 1.00 0.00 C ATOM 2077 CG MET A 130 15.452 6.113 6.332 1.00 0.00 C ATOM 2078 SD MET A 130 15.296 7.078 7.856 1.00 0.00 S ATOM 2079 CE MET A 130 13.499 6.942 8.034 1.00 0.00 C ATOM 2080 H MET A 130 15.616 5.537 3.033 1.00 0.00 H ATOM 2081 HA MET A 130 13.604 6.897 4.772 1.00 0.00 H ATOM 2082 1HB MET A 130 16.600 6.752 4.628 1.00 0.00 H ATOM 2083 2HB MET A 130 15.815 8.063 5.514 1.00 0.00 H ATOM 2084 1HG MET A 130 14.539 5.561 6.161 1.00 0.00 H ATOM 2085 2HG MET A 130 16.275 5.420 6.423 1.00 0.00 H ATOM 2086 1HE MET A 130 13.159 7.637 8.792 1.00 0.00 H ATOM 2087 2HE MET A 130 13.238 5.936 8.325 1.00 0.00 H ATOM 2088 3HE MET A 130 13.027 7.174 7.090 1.00 0.00 H ATOM 2089 N TYR A 131 13.290 8.547 2.806 1.00 0.00 N ATOM 2090 CA TYR A 131 13.150 9.767 1.957 1.00 0.00 C ATOM 2091 C TYR A 131 13.404 10.993 2.832 1.00 0.00 C ATOM 2092 O TYR A 131 12.650 11.286 3.737 1.00 0.00 O ATOM 2093 CB TYR A 131 11.701 9.738 1.447 1.00 0.00 C ATOM 2094 CG TYR A 131 11.238 11.127 1.064 1.00 0.00 C ATOM 2095 CD1 TYR A 131 10.775 12.007 2.047 1.00 0.00 C ATOM 2096 CD2 TYR A 131 11.260 11.533 -0.274 1.00 0.00 C ATOM 2097 CE1 TYR A 131 10.336 13.284 1.695 1.00 0.00 C ATOM 2098 CE2 TYR A 131 10.820 12.804 -0.622 1.00 0.00 C ATOM 2099 CZ TYR A 131 10.358 13.685 0.359 1.00 0.00 C ATOM 2100 OH TYR A 131 9.923 14.946 0.007 1.00 0.00 O ATOM 2101 H TYR A 131 12.505 7.996 3.006 1.00 0.00 H ATOM 2102 HA TYR A 131 13.842 9.738 1.129 1.00 0.00 H ATOM 2103 1HB TYR A 131 11.639 9.098 0.583 1.00 0.00 H ATOM 2104 2HB TYR A 131 11.057 9.352 2.224 1.00 0.00 H ATOM 2105 HD1 TYR A 131 10.751 11.699 3.073 1.00 0.00 H ATOM 2106 HD2 TYR A 131 11.605 10.858 -1.046 1.00 0.00 H ATOM 2107 HE1 TYR A 131 9.979 13.958 2.455 1.00 0.00 H ATOM 2108 HE2 TYR A 131 10.835 13.104 -1.649 1.00 0.00 H ATOM 2109 HH TYR A 131 8.966 14.923 -0.056 1.00 0.00 H ATOM 2110 N ASN A 132 14.476 11.692 2.600 1.00 0.00 N ATOM 2111 CA ASN A 132 14.771 12.873 3.453 1.00 0.00 C ATOM 2112 C ASN A 132 14.712 12.461 4.931 1.00 0.00 C ATOM 2113 O ASN A 132 14.560 13.284 5.810 1.00 0.00 O ATOM 2114 CB ASN A 132 13.674 13.888 3.124 1.00 0.00 C ATOM 2115 CG ASN A 132 14.154 14.847 2.077 1.00 0.00 C ATOM 2116 OD1 ASN A 132 15.234 14.714 1.538 1.00 0.00 O ATOM 2117 ND2 ASN A 132 13.375 15.821 1.767 1.00 0.00 N ATOM 2118 H ASN A 132 15.092 11.432 1.884 1.00 0.00 H ATOM 2119 HA ASN A 132 15.741 13.282 3.211 1.00 0.00 H ATOM 2120 1HB ASN A 132 12.806 13.389 2.740 1.00 0.00 H ATOM 2121 2HB ASN A 132 13.409 14.448 4.000 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 12.506 15.917 2.209 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 13.646 16.445 1.108 1.00 0.00 H ATOM 2124 N GLY A 133 14.836 11.185 5.205 1.00 0.00 N ATOM 2125 CA GLY A 133 14.792 10.712 6.619 1.00 0.00 C ATOM 2126 C GLY A 133 13.420 10.104 6.931 1.00 0.00 C ATOM 2127 O GLY A 133 13.196 9.583 8.004 1.00 0.00 O ATOM 2128 H GLY A 133 14.962 10.539 4.480 1.00 0.00 H ATOM 2129 1HA GLY A 133 15.559 9.966 6.768 1.00 0.00 H ATOM 2130 2HA GLY A 133 14.970 11.546 7.282 1.00 0.00 H ATOM 2131 N LYS A 134 12.493 10.185 6.014 1.00 0.00 N ATOM 2132 CA LYS A 134 11.139 9.637 6.262 1.00 0.00 C ATOM 2133 C LYS A 134 10.990 8.247 5.643 1.00 0.00 C ATOM 2134 O LYS A 134 11.766 7.840 4.806 1.00 0.00 O ATOM 2135 CB LYS A 134 10.241 10.643 5.562 1.00 0.00 C ATOM 2136 CG LYS A 134 9.949 11.841 6.473 1.00 0.00 C ATOM 2137 CD LYS A 134 11.089 12.056 7.478 1.00 0.00 C ATOM 2138 CE LYS A 134 10.891 13.376 8.223 1.00 0.00 C ATOM 2139 NZ LYS A 134 9.426 13.468 8.485 1.00 0.00 N ATOM 2140 H LYS A 134 12.675 10.627 5.165 1.00 0.00 H ATOM 2141 HA LYS A 134 10.919 9.615 7.316 1.00 0.00 H ATOM 2142 1HB LYS A 134 10.740 10.992 4.678 1.00 0.00 H ATOM 2143 2HB LYS A 134 9.321 10.168 5.287 1.00 0.00 H ATOM 2144 1HG LYS A 134 9.851 12.723 5.862 1.00 0.00 H ATOM 2145 2HG LYS A 134 9.028 11.667 7.007 1.00 0.00 H ATOM 2146 1HD LYS A 134 11.100 11.245 8.188 1.00 0.00 H ATOM 2147 2HD LYS A 134 12.030 12.085 6.952 1.00 0.00 H ATOM 2148 1HE LYS A 134 11.441 13.360 9.153 1.00 0.00 H ATOM 2149 2HE LYS A 134 11.210 14.200 7.608 1.00 0.00 H ATOM 2150 1HZ LYS A 134 9.256 14.125 9.273 1.00 0.00 H ATOM 2151 2HZ LYS A 134 9.058 12.527 8.730 1.00 0.00 H ATOM 2152 3HZ LYS A 134 8.944 13.819 7.634 1.00 0.00 H ATOM 2153 N LEU A 135 9.998 7.512 6.060 1.00 0.00 N ATOM 2154 CA LEU A 135 9.801 6.139 5.514 1.00 0.00 C ATOM 2155 C LEU A 135 9.412 6.166 4.026 1.00 0.00 C ATOM 2156 O LEU A 135 8.264 6.351 3.677 1.00 0.00 O ATOM 2157 CB LEU A 135 8.666 5.541 6.349 1.00 0.00 C ATOM 2158 CG LEU A 135 8.115 4.290 5.658 1.00 0.00 C ATOM 2159 CD1 LEU A 135 9.270 3.435 5.131 1.00 0.00 C ATOM 2160 CD2 LEU A 135 7.301 3.474 6.663 1.00 0.00 C ATOM 2161 H LEU A 135 9.387 7.860 6.745 1.00 0.00 H ATOM 2162 HA LEU A 135 10.696 5.553 5.651 1.00 0.00 H ATOM 2163 1HB LEU A 135 9.042 5.275 7.327 1.00 0.00 H ATOM 2164 2HB LEU A 135 7.875 6.269 6.455 1.00 0.00 H ATOM 2165 HG LEU A 135 7.481 4.585 4.835 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 10.187 3.729 5.619 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 9.367 3.580 4.065 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 9.069 2.394 5.337 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 7.784 3.507 7.628 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 7.239 2.449 6.327 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 6.307 3.887 6.742 1.00 0.00 H ATOM 2172 N ASN A 136 10.361 5.947 3.155 1.00 0.00 N ATOM 2173 CA ASN A 136 10.058 5.916 1.692 1.00 0.00 C ATOM 2174 C ASN A 136 9.744 4.477 1.285 1.00 0.00 C ATOM 2175 O ASN A 136 10.621 3.640 1.216 1.00 0.00 O ATOM 2176 CB ASN A 136 11.338 6.392 1.007 1.00 0.00 C ATOM 2177 CG ASN A 136 11.140 6.365 -0.509 1.00 0.00 C ATOM 2178 OD1 ASN A 136 10.048 6.126 -0.988 1.00 0.00 O ATOM 2179 ND2 ASN A 136 12.156 6.602 -1.291 1.00 0.00 N ATOM 2180 H ASN A 136 11.274 5.775 3.465 1.00 0.00 H ATOM 2181 HA ASN A 136 9.238 6.573 1.448 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.565 7.398 1.326 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.153 5.737 1.272 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 13.035 6.793 -0.905 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 12.040 6.589 -2.264 1.00 0.00 H ATOM 2186 N ALA A 137 8.503 4.168 1.042 1.00 0.00 N ATOM 2187 CA ALA A 137 8.156 2.766 0.674 1.00 0.00 C ATOM 2188 C ALA A 137 7.565 2.686 -0.738 1.00 0.00 C ATOM 2189 O ALA A 137 6.423 3.037 -0.963 1.00 0.00 O ATOM 2190 CB ALA A 137 7.119 2.348 1.717 1.00 0.00 C ATOM 2191 H ALA A 137 7.801 4.847 1.120 1.00 0.00 H ATOM 2192 HA ALA A 137 9.026 2.133 0.752 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.217 2.024 1.221 1.00 0.00 H ATOM 2194 2HB ALA A 137 6.893 3.190 2.356 1.00 0.00 H ATOM 2195 3HB ALA A 137 7.514 1.540 2.315 1.00 0.00 H ATOM 2196 N ILE A 138 8.325 2.204 -1.688 1.00 0.00 N ATOM 2197 CA ILE A 138 7.785 2.082 -3.078 1.00 0.00 C ATOM 2198 C ILE A 138 6.968 0.793 -3.196 1.00 0.00 C ATOM 2199 O ILE A 138 6.977 -0.036 -2.314 1.00 0.00 O ATOM 2200 CB ILE A 138 8.991 2.031 -4.022 1.00 0.00 C ATOM 2201 CG1 ILE A 138 10.083 1.135 -3.451 1.00 0.00 C ATOM 2202 CG2 ILE A 138 9.552 3.439 -4.232 1.00 0.00 C ATOM 2203 CD1 ILE A 138 11.033 0.715 -4.576 1.00 0.00 C ATOM 2204 H ILE A 138 9.235 1.913 -1.481 1.00 0.00 H ATOM 2205 HA ILE A 138 7.168 2.935 -3.314 1.00 0.00 H ATOM 2206 HB ILE A 138 8.671 1.626 -4.968 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.632 1.672 -2.692 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.628 0.264 -3.021 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 8.769 4.089 -4.596 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 10.355 3.403 -4.954 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 9.929 3.819 -3.294 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.636 1.560 -4.872 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 10.457 0.370 -5.422 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 11.676 -0.081 -4.230 1.00 0.00 H ATOM 2215 N VAL A 139 6.255 0.617 -4.271 1.00 0.00 N ATOM 2216 CA VAL A 139 5.436 -0.620 -4.423 1.00 0.00 C ATOM 2217 C VAL A 139 5.942 -1.464 -5.595 1.00 0.00 C ATOM 2218 O VAL A 139 6.379 -0.948 -6.605 1.00 0.00 O ATOM 2219 CB VAL A 139 4.021 -0.109 -4.696 1.00 0.00 C ATOM 2220 CG1 VAL A 139 3.040 -1.280 -4.686 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.626 0.897 -3.612 1.00 0.00 C ATOM 2222 H VAL A 139 6.252 1.297 -4.976 1.00 0.00 H ATOM 2223 HA VAL A 139 5.452 -1.200 -3.513 1.00 0.00 H ATOM 2224 HB VAL A 139 3.994 0.373 -5.662 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 3.296 -1.958 -3.887 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 3.092 -1.800 -5.632 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 2.037 -0.907 -4.536 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 3.705 0.430 -2.640 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 2.609 1.221 -3.774 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 4.287 1.751 -3.655 1.00 0.00 H ATOM 2231 N ARG A 140 5.886 -2.762 -5.465 1.00 0.00 N ATOM 2232 CA ARG A 140 6.363 -3.644 -6.567 1.00 0.00 C ATOM 2233 C ARG A 140 5.243 -4.583 -7.030 1.00 0.00 C ATOM 2234 O ARG A 140 5.246 -5.057 -8.149 1.00 0.00 O ATOM 2235 CB ARG A 140 7.518 -4.443 -5.961 1.00 0.00 C ATOM 2236 CG ARG A 140 8.681 -3.499 -5.648 1.00 0.00 C ATOM 2237 CD ARG A 140 9.949 -4.002 -6.343 1.00 0.00 C ATOM 2238 NE ARG A 140 10.534 -5.002 -5.405 1.00 0.00 N ATOM 2239 CZ ARG A 140 10.222 -6.265 -5.520 1.00 0.00 C ATOM 2240 NH1 ARG A 140 10.089 -6.801 -6.702 1.00 0.00 N ATOM 2241 NH2 ARG A 140 10.046 -6.992 -4.451 1.00 0.00 N ATOM 2242 H ARG A 140 5.531 -3.155 -4.640 1.00 0.00 H ATOM 2243 HA ARG A 140 6.723 -3.053 -7.394 1.00 0.00 H ATOM 2244 1HB ARG A 140 7.185 -4.921 -5.050 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.845 -5.194 -6.663 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.445 -2.507 -6.005 1.00 0.00 H ATOM 2247 2HG ARG A 140 8.845 -3.469 -4.581 1.00 0.00 H ATOM 2248 1HD ARG A 140 9.698 -4.467 -7.286 1.00 0.00 H ATOM 2249 2HD ARG A 140 10.642 -3.189 -6.495 1.00 0.00 H ATOM 2250 HE ARG A 140 11.153 -4.713 -4.704 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.226 -6.243 -7.522 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 9.851 -7.768 -6.789 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 10.149 -6.582 -3.545 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 9.807 -7.959 -4.538 1.00 0.00 H ATOM 2255 N GLU A 141 4.283 -4.856 -6.185 1.00 0.00 N ATOM 2256 CA GLU A 141 3.172 -5.764 -6.601 1.00 0.00 C ATOM 2257 C GLU A 141 1.821 -5.063 -6.442 1.00 0.00 C ATOM 2258 O GLU A 141 1.750 -3.861 -6.281 1.00 0.00 O ATOM 2259 CB GLU A 141 3.261 -6.972 -5.665 1.00 0.00 C ATOM 2260 CG GLU A 141 4.362 -7.918 -6.148 1.00 0.00 C ATOM 2261 CD GLU A 141 3.891 -9.367 -6.004 1.00 0.00 C ATOM 2262 OE1 GLU A 141 3.827 -9.841 -4.882 1.00 0.00 O ATOM 2263 OE2 GLU A 141 3.604 -9.977 -7.020 1.00 0.00 O ATOM 2264 H GLU A 141 4.292 -4.464 -5.283 1.00 0.00 H ATOM 2265 HA GLU A 141 3.311 -6.083 -7.623 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.485 -6.636 -4.666 1.00 0.00 H ATOM 2267 2HB GLU A 141 2.317 -7.497 -5.664 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.584 -7.712 -7.185 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.251 -7.770 -5.552 1.00 0.00 H ATOM 2270 N CYS A 142 0.747 -5.806 -6.492 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.599 -5.181 -6.348 1.00 0.00 C ATOM 2272 C CYS A 142 -1.696 -6.253 -6.405 1.00 0.00 C ATOM 2273 O CYS A 142 -2.386 -6.396 -7.394 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.716 -4.228 -7.540 1.00 0.00 C ATOM 2275 SG CYS A 142 -0.440 -5.144 -9.076 1.00 0.00 S ATOM 2276 H CYS A 142 0.827 -6.773 -6.627 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.660 -4.625 -5.427 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.701 -3.788 -7.557 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.025 -3.447 -7.450 1.00 0.00 H ATOM 2280 HG CYS A 142 -1.265 -5.573 -9.318 1.00 0.00 H ATOM 2281 N GLU A 143 -1.864 -7.002 -5.346 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.918 -8.059 -5.336 1.00 0.00 C ATOM 2283 C GLU A 143 -4.022 -7.689 -4.340 1.00 0.00 C ATOM 2284 O GLU A 143 -3.745 -7.352 -3.207 1.00 0.00 O ATOM 2285 CB GLU A 143 -2.201 -9.335 -4.886 1.00 0.00 C ATOM 2286 CG GLU A 143 -1.000 -9.598 -5.797 1.00 0.00 C ATOM 2287 CD GLU A 143 -1.438 -10.454 -6.988 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -0.639 -10.626 -7.893 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -2.565 -10.921 -6.974 1.00 0.00 O ATOM 2290 H GLU A 143 -1.299 -6.867 -4.557 1.00 0.00 H ATOM 2291 HA GLU A 143 -3.328 -8.194 -6.325 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.861 -9.214 -3.868 1.00 0.00 H ATOM 2293 2HB GLU A 143 -2.883 -10.170 -4.942 1.00 0.00 H ATOM 2294 1HG GLU A 143 -0.607 -8.658 -6.154 1.00 0.00 H ATOM 2295 2HG GLU A 143 -0.238 -10.122 -5.242 1.00 0.00 H ATOM 2296 N PRO A 144 -5.243 -7.763 -4.798 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.403 -7.426 -3.933 1.00 0.00 C ATOM 2298 C PRO A 144 -6.637 -8.520 -2.885 1.00 0.00 C ATOM 2299 O PRO A 144 -6.179 -9.636 -3.026 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.571 -7.355 -4.914 1.00 0.00 C ATOM 2301 CG PRO A 144 -7.160 -8.215 -6.069 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.656 -8.162 -6.148 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.260 -6.468 -3.461 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.470 -7.743 -4.455 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.722 -6.341 -5.247 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.487 -9.233 -5.904 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.585 -7.834 -6.984 1.00 0.00 H ATOM 2308 1HD PRO A 144 -5.257 -9.135 -6.399 1.00 0.00 H ATOM 2309 2HD PRO A 144 -5.339 -7.423 -6.867 1.00 0.00 H ATOM 2310 N VAL A 145 -7.347 -8.205 -1.833 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.611 -9.226 -0.775 1.00 0.00 C ATOM 2312 C VAL A 145 -8.942 -8.934 -0.070 1.00 0.00 C ATOM 2313 O VAL A 145 -8.973 -8.279 0.954 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.441 -9.091 0.201 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -6.740 -9.884 1.476 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.171 -9.636 -0.455 1.00 0.00 C ATOM 2317 H VAL A 145 -7.707 -7.298 -1.737 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.620 -10.216 -1.203 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.301 -8.050 0.452 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -6.615 -9.242 2.337 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -6.059 -10.719 1.549 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -7.756 -10.250 1.445 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -4.663 -8.837 -0.978 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -5.433 -10.414 -1.157 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -4.518 -10.041 0.304 1.00 0.00 H ATOM 2326 N PRO A 146 -10.000 -9.438 -0.649 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.354 -9.236 -0.081 1.00 0.00 C ATOM 2328 C PRO A 146 -11.607 -10.201 1.082 1.00 0.00 C ATOM 2329 O PRO A 146 -11.377 -9.880 2.232 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.281 -9.555 -1.250 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.498 -10.474 -2.139 1.00 0.00 C ATOM 2332 CD PRO A 146 -10.030 -10.232 -1.879 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.492 -8.213 0.231 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.176 -10.047 -0.893 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.534 -8.654 -1.785 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.747 -11.501 -1.914 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.721 -10.261 -3.173 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.514 -11.171 -1.736 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.588 -9.676 -2.691 1.00 0.00 H ATOM 2340 N HIS A 147 -12.089 -11.379 0.792 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.367 -12.362 1.879 1.00 0.00 C ATOM 2342 C HIS A 147 -12.416 -13.786 1.315 1.00 0.00 C ATOM 2343 O HIS A 147 -12.001 -14.731 1.956 1.00 0.00 O ATOM 2344 CB HIS A 147 -13.734 -11.958 2.431 1.00 0.00 C ATOM 2345 CG HIS A 147 -13.720 -12.065 3.930 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -14.764 -12.636 4.639 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -12.796 -11.678 4.870 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -14.447 -12.578 5.946 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -13.256 -12.003 6.141 1.00 0.00 N ATOM 2350 H HIS A 147 -12.275 -11.615 -0.138 1.00 0.00 H ATOM 2351 HA HIS A 147 -11.622 -12.289 2.654 1.00 0.00 H ATOM 2352 1HB HIS A 147 -13.952 -10.940 2.144 1.00 0.00 H ATOM 2353 2HB HIS A 147 -14.493 -12.616 2.031 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -15.585 -13.014 4.258 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -11.854 -11.198 4.654 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -15.079 -12.949 6.740 1.00 0.00 H ATOM 2357 N SER A 148 -12.921 -13.949 0.122 1.00 0.00 N ATOM 2358 CA SER A 148 -12.995 -15.314 -0.474 1.00 0.00 C ATOM 2359 C SER A 148 -11.671 -15.665 -1.160 1.00 0.00 C ATOM 2360 O SER A 148 -11.442 -16.795 -1.544 1.00 0.00 O ATOM 2361 CB SER A 148 -14.131 -15.239 -1.494 1.00 0.00 C ATOM 2362 OG SER A 148 -13.593 -15.313 -2.810 1.00 0.00 O ATOM 2363 H SER A 148 -13.253 -13.176 -0.381 1.00 0.00 H ATOM 2364 HA SER A 148 -13.231 -16.042 0.286 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.809 -16.063 -1.342 1.00 0.00 H ATOM 2366 2HB SER A 148 -14.668 -14.308 -1.367 1.00 0.00 H ATOM 2367 HG SER A 148 -13.628 -14.435 -3.194 1.00 0.00 H ATOM 2368 N GLN A 149 -10.797 -14.709 -1.316 1.00 0.00 N ATOM 2369 CA GLN A 149 -9.491 -14.995 -1.977 1.00 0.00 C ATOM 2370 C GLN A 149 -8.333 -14.680 -1.026 1.00 0.00 C ATOM 2371 O GLN A 149 -7.183 -14.933 -1.326 1.00 0.00 O ATOM 2372 CB GLN A 149 -9.452 -14.073 -3.197 1.00 0.00 C ATOM 2373 CG GLN A 149 -10.710 -14.283 -4.040 1.00 0.00 C ATOM 2374 CD GLN A 149 -10.712 -13.293 -5.206 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -11.745 -12.774 -5.576 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -9.588 -13.006 -5.802 1.00 0.00 N ATOM 2377 H GLN A 149 -10.998 -13.804 -1.000 1.00 0.00 H ATOM 2378 HA GLN A 149 -9.448 -16.026 -2.295 1.00 0.00 H ATOM 2379 1HB GLN A 149 -9.405 -13.044 -2.869 1.00 0.00 H ATOM 2380 2HB GLN A 149 -8.580 -14.300 -3.794 1.00 0.00 H ATOM 2381 1HG GLN A 149 -10.723 -15.293 -4.424 1.00 0.00 H ATOM 2382 2HG GLN A 149 -11.585 -14.118 -3.429 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -8.753 -13.423 -5.501 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -9.577 -12.373 -6.550 1.00 0.00 H ATOM 2385 N ILE A 150 -8.626 -14.126 0.120 1.00 0.00 N ATOM 2386 CA ILE A 150 -7.546 -13.794 1.088 1.00 0.00 C ATOM 2387 C ILE A 150 -6.703 -15.032 1.396 1.00 0.00 C ATOM 2388 O ILE A 150 -5.491 -14.976 1.444 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.276 -13.325 2.347 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -7.263 -13.145 3.474 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -9.318 -14.366 2.768 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -7.295 -11.697 3.967 1.00 0.00 C ATOM 2393 H ILE A 150 -9.557 -13.928 0.344 1.00 0.00 H ATOM 2394 HA ILE A 150 -6.927 -13.000 0.705 1.00 0.00 H ATOM 2395 HB ILE A 150 -8.766 -12.386 2.147 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -7.512 -13.810 4.287 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -6.276 -13.377 3.106 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -8.870 -15.063 3.464 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -9.670 -14.903 1.901 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -10.150 -13.870 3.245 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -8.255 -11.260 3.733 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -6.515 -11.134 3.480 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -7.141 -11.677 5.036 1.00 0.00 H ATOM 2404 N SER A 151 -7.339 -16.148 1.616 1.00 0.00 N ATOM 2405 CA SER A 151 -6.579 -17.390 1.934 1.00 0.00 C ATOM 2406 C SER A 151 -6.004 -18.018 0.659 1.00 0.00 C ATOM 2407 O SER A 151 -5.460 -19.104 0.684 1.00 0.00 O ATOM 2408 CB SER A 151 -7.603 -18.324 2.578 1.00 0.00 C ATOM 2409 OG SER A 151 -7.106 -18.773 3.833 1.00 0.00 O ATOM 2410 H SER A 151 -8.319 -16.166 1.579 1.00 0.00 H ATOM 2411 HA SER A 151 -5.789 -17.174 2.635 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.528 -17.797 2.731 1.00 0.00 H ATOM 2413 2HB SER A 151 -7.775 -19.170 1.926 1.00 0.00 H ATOM 2414 HG SER A 151 -6.555 -19.543 3.677 1.00 0.00 H ATOM 2415 N SER A 152 -6.106 -17.339 -0.450 1.00 0.00 N ATOM 2416 CA SER A 152 -5.550 -17.895 -1.717 1.00 0.00 C ATOM 2417 C SER A 152 -4.403 -17.005 -2.192 1.00 0.00 C ATOM 2418 O SER A 152 -3.637 -17.360 -3.066 1.00 0.00 O ATOM 2419 CB SER A 152 -6.710 -17.864 -2.712 1.00 0.00 C ATOM 2420 OG SER A 152 -7.149 -19.192 -2.961 1.00 0.00 O ATOM 2421 H SER A 152 -6.535 -16.457 -0.450 1.00 0.00 H ATOM 2422 HA SER A 152 -5.210 -18.908 -1.572 1.00 0.00 H ATOM 2423 1HB SER A 152 -7.525 -17.293 -2.301 1.00 0.00 H ATOM 2424 2HB SER A 152 -6.380 -17.403 -3.635 1.00 0.00 H ATOM 2425 HG SER A 152 -6.509 -19.613 -3.538 1.00 0.00 H ATOM 2426 N ILE A 153 -4.285 -15.847 -1.607 1.00 0.00 N ATOM 2427 CA ILE A 153 -3.201 -14.905 -1.992 1.00 0.00 C ATOM 2428 C ILE A 153 -2.197 -14.790 -0.850 1.00 0.00 C ATOM 2429 O ILE A 153 -1.003 -14.703 -1.058 1.00 0.00 O ATOM 2430 CB ILE A 153 -3.918 -13.576 -2.200 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -4.934 -13.728 -3.329 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -2.902 -12.490 -2.561 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -5.727 -12.428 -3.484 1.00 0.00 C ATOM 2434 H ILE A 153 -4.918 -15.591 -0.904 1.00 0.00 H ATOM 2435 HA ILE A 153 -2.720 -15.220 -2.903 1.00 0.00 H ATOM 2436 HB ILE A 153 -4.432 -13.304 -1.288 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -4.418 -13.950 -4.250 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -5.611 -14.534 -3.090 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -2.175 -12.398 -1.767 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -3.414 -11.549 -2.692 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -2.400 -12.758 -3.480 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -5.546 -12.013 -4.464 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -5.414 -11.722 -2.730 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -6.781 -12.634 -3.369 1.00 0.00 H ATOM 2445 N ALA A 154 -2.682 -14.784 0.358 1.00 0.00 N ATOM 2446 CA ALA A 154 -1.772 -14.668 1.532 1.00 0.00 C ATOM 2447 C ALA A 154 -1.538 -16.043 2.165 1.00 0.00 C ATOM 2448 O ALA A 154 -2.453 -16.823 2.337 1.00 0.00 O ATOM 2449 CB ALA A 154 -2.506 -13.749 2.509 1.00 0.00 C ATOM 2450 H ALA A 154 -3.652 -14.852 0.491 1.00 0.00 H ATOM 2451 HA ALA A 154 -0.835 -14.222 1.240 1.00 0.00 H ATOM 2452 1HB ALA A 154 -1.905 -12.871 2.699 1.00 0.00 H ATOM 2453 2HB ALA A 154 -2.679 -14.275 3.436 1.00 0.00 H ATOM 2454 3HB ALA A 154 -3.453 -13.452 2.082 1.00 0.00 H ATOM 2455 N SER A 155 -0.316 -16.341 2.518 1.00 0.00 N ATOM 2456 CA SER A 155 -0.015 -17.661 3.148 1.00 0.00 C ATOM 2457 C SER A 155 -0.832 -17.821 4.435 1.00 0.00 C ATOM 2458 O SER A 155 -1.632 -16.968 4.764 1.00 0.00 O ATOM 2459 CB SER A 155 1.481 -17.620 3.464 1.00 0.00 C ATOM 2460 OG SER A 155 2.047 -16.420 2.949 1.00 0.00 O ATOM 2461 H SER A 155 0.404 -15.694 2.373 1.00 0.00 H ATOM 2462 HA SER A 155 -0.227 -18.467 2.461 1.00 0.00 H ATOM 2463 1HB SER A 155 1.625 -17.648 4.532 1.00 0.00 H ATOM 2464 2HB SER A 155 1.965 -18.479 3.018 1.00 0.00 H ATOM 2465 HG SER A 155 2.950 -16.355 3.270 1.00 0.00 H ATOM 2466 N PRO A 156 -0.603 -18.908 5.129 1.00 0.00 N ATOM 2467 CA PRO A 156 -1.334 -19.159 6.395 1.00 0.00 C ATOM 2468 C PRO A 156 -0.868 -18.179 7.473 1.00 0.00 C ATOM 2469 O PRO A 156 0.065 -17.426 7.274 1.00 0.00 O ATOM 2470 CB PRO A 156 -0.956 -20.595 6.750 1.00 0.00 C ATOM 2471 CG PRO A 156 0.353 -20.825 6.066 1.00 0.00 C ATOM 2472 CD PRO A 156 0.342 -19.988 4.814 1.00 0.00 C ATOM 2473 HA PRO A 156 -2.398 -19.083 6.242 1.00 0.00 H ATOM 2474 1HB PRO A 156 -0.848 -20.699 7.821 1.00 0.00 H ATOM 2475 2HB PRO A 156 -1.696 -21.284 6.374 1.00 0.00 H ATOM 2476 1HG PRO A 156 1.164 -20.517 6.712 1.00 0.00 H ATOM 2477 2HG PRO A 156 0.460 -21.866 5.808 1.00 0.00 H ATOM 2478 1HD PRO A 156 1.328 -19.597 4.619 1.00 0.00 H ATOM 2479 2HD PRO A 156 -0.015 -20.564 3.975 1.00 0.00 H ATOM 2480 N SER A 157 -1.512 -18.170 8.609 1.00 0.00 N ATOM 2481 CA SER A 157 -1.108 -17.225 9.694 1.00 0.00 C ATOM 2482 C SER A 157 -1.494 -15.791 9.310 1.00 0.00 C ATOM 2483 O SER A 157 -2.171 -15.104 10.047 1.00 0.00 O ATOM 2484 CB SER A 157 0.411 -17.361 9.814 1.00 0.00 C ATOM 2485 OG SER A 157 0.779 -17.329 11.187 1.00 0.00 O ATOM 2486 H SER A 157 -2.267 -18.779 8.749 1.00 0.00 H ATOM 2487 HA SER A 157 -1.578 -17.502 10.625 1.00 0.00 H ATOM 2488 1HB SER A 157 0.725 -18.298 9.385 1.00 0.00 H ATOM 2489 2HB SER A 157 0.887 -16.547 9.284 1.00 0.00 H ATOM 2490 HG SER A 157 0.552 -16.462 11.534 1.00 0.00 H ATOM 2491 N GLN A 158 -1.075 -15.335 8.158 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.429 -13.951 7.732 1.00 0.00 C ATOM 2493 C GLN A 158 -2.943 -13.750 7.841 1.00 0.00 C ATOM 2494 O GLN A 158 -3.421 -12.657 8.070 1.00 0.00 O ATOM 2495 CB GLN A 158 -0.987 -13.860 6.271 1.00 0.00 C ATOM 2496 CG GLN A 158 0.511 -14.154 6.165 1.00 0.00 C ATOM 2497 CD GLN A 158 1.008 -13.766 4.770 1.00 0.00 C ATOM 2498 OE1 GLN A 158 0.420 -12.926 4.117 1.00 0.00 O ATOM 2499 NE2 GLN A 158 2.071 -14.344 4.284 1.00 0.00 N ATOM 2500 H GLN A 158 -0.533 -15.900 7.572 1.00 0.00 H ATOM 2501 HA GLN A 158 -0.902 -13.221 8.326 1.00 0.00 H ATOM 2502 1HB GLN A 158 -1.539 -14.581 5.684 1.00 0.00 H ATOM 2503 2HB GLN A 158 -1.184 -12.866 5.896 1.00 0.00 H ATOM 2504 1HG GLN A 158 1.045 -13.584 6.911 1.00 0.00 H ATOM 2505 2HG GLN A 158 0.684 -15.207 6.325 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 2.544 -15.021 4.809 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 2.396 -14.102 3.391 1.00 0.00 H ATOM 2508 N CYS A 159 -3.703 -14.801 7.682 1.00 0.00 N ATOM 2509 CA CYS A 159 -5.186 -14.671 7.780 1.00 0.00 C ATOM 2510 C CYS A 159 -5.581 -14.185 9.177 1.00 0.00 C ATOM 2511 O CYS A 159 -6.497 -13.402 9.335 1.00 0.00 O ATOM 2512 CB CYS A 159 -5.730 -16.076 7.528 1.00 0.00 C ATOM 2513 SG CYS A 159 -6.898 -16.032 6.147 1.00 0.00 S ATOM 2514 H CYS A 159 -3.298 -15.675 7.500 1.00 0.00 H ATOM 2515 HA CYS A 159 -5.554 -13.992 7.027 1.00 0.00 H ATOM 2516 1HB CYS A 159 -4.913 -16.742 7.290 1.00 0.00 H ATOM 2517 2HB CYS A 159 -6.236 -16.429 8.415 1.00 0.00 H ATOM 2518 HG CYS A 159 -6.398 -16.123 5.332 1.00 0.00 H ATOM 2519 N GLU A 160 -4.894 -14.636 10.192 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.231 -14.190 11.572 1.00 0.00 C ATOM 2521 C GLU A 160 -4.874 -12.708 11.728 1.00 0.00 C ATOM 2522 O GLU A 160 -5.590 -11.943 12.343 1.00 0.00 O ATOM 2523 CB GLU A 160 -4.384 -15.084 12.496 1.00 0.00 C ATOM 2524 CG GLU A 160 -3.076 -14.387 12.894 1.00 0.00 C ATOM 2525 CD GLU A 160 -2.195 -15.364 13.674 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -2.741 -16.281 14.263 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -0.989 -15.179 13.667 1.00 0.00 O ATOM 2528 H GLU A 160 -4.155 -15.263 10.045 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.280 -14.346 11.769 1.00 0.00 H ATOM 2530 1HB GLU A 160 -4.951 -15.312 13.387 1.00 0.00 H ATOM 2531 2HB GLU A 160 -4.151 -16.003 11.979 1.00 0.00 H ATOM 2532 1HG GLU A 160 -2.556 -14.062 12.005 1.00 0.00 H ATOM 2533 2HG GLU A 160 -3.298 -13.531 13.513 1.00 0.00 H ATOM 2534 N HIS A 161 -3.770 -12.306 11.164 1.00 0.00 N ATOM 2535 CA HIS A 161 -3.357 -10.879 11.261 1.00 0.00 C ATOM 2536 C HIS A 161 -4.434 -9.985 10.646 1.00 0.00 C ATOM 2537 O HIS A 161 -4.898 -9.039 11.252 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.060 -10.787 10.454 1.00 0.00 C ATOM 2539 CG HIS A 161 -0.879 -10.873 11.382 1.00 0.00 C ATOM 2540 ND1 HIS A 161 0.233 -10.059 11.242 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -0.623 -11.676 12.467 1.00 0.00 C ATOM 2542 CE1 HIS A 161 1.101 -10.387 12.218 1.00 0.00 C ATOM 2543 NE2 HIS A 161 0.629 -11.365 12.993 1.00 0.00 N ATOM 2544 H HIS A 161 -3.215 -12.945 10.670 1.00 0.00 H ATOM 2545 HA HIS A 161 -3.176 -10.605 12.288 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.021 -11.601 9.745 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.032 -9.847 9.924 1.00 0.00 H ATOM 2548 HD1 HIS A 161 0.364 -9.371 10.557 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -1.290 -12.433 12.852 1.00 0.00 H ATOM 2550 HE1 HIS A 161 2.061 -9.913 12.358 1.00 0.00 H ATOM 2551 N LEU A 162 -4.844 -10.286 9.444 1.00 0.00 N ATOM 2552 CA LEU A 162 -5.892 -9.468 8.786 1.00 0.00 C ATOM 2553 C LEU A 162 -7.175 -9.505 9.619 1.00 0.00 C ATOM 2554 O LEU A 162 -7.879 -8.523 9.741 1.00 0.00 O ATOM 2555 CB LEU A 162 -6.104 -10.145 7.434 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.400 -9.343 6.338 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -4.718 -10.304 5.364 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.427 -8.501 5.579 1.00 0.00 C ATOM 2559 H LEU A 162 -4.466 -11.057 8.973 1.00 0.00 H ATOM 2560 HA LEU A 162 -5.555 -8.454 8.646 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.695 -11.145 7.467 1.00 0.00 H ATOM 2562 2HB LEU A 162 -7.156 -10.197 7.223 1.00 0.00 H ATOM 2563 HG LEU A 162 -4.659 -8.697 6.783 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -5.108 -11.301 5.509 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -3.654 -10.305 5.544 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -4.912 -9.986 4.350 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -6.595 -8.933 4.603 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -6.053 -7.494 5.468 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -7.355 -8.482 6.129 1.00 0.00 H ATOM 2570 N ARG A 163 -7.480 -10.635 10.199 1.00 0.00 N ATOM 2571 CA ARG A 163 -8.713 -10.737 11.031 1.00 0.00 C ATOM 2572 C ARG A 163 -8.699 -9.657 12.114 1.00 0.00 C ATOM 2573 O ARG A 163 -9.707 -9.052 12.416 1.00 0.00 O ATOM 2574 CB ARG A 163 -8.653 -12.130 11.657 1.00 0.00 C ATOM 2575 CG ARG A 163 -9.190 -13.161 10.659 1.00 0.00 C ATOM 2576 CD ARG A 163 -9.098 -14.563 11.268 1.00 0.00 C ATOM 2577 NE ARG A 163 -10.196 -15.336 10.625 1.00 0.00 N ATOM 2578 CZ ARG A 163 -10.031 -15.840 9.430 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -8.892 -16.388 9.106 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -11.003 -15.792 8.561 1.00 0.00 N ATOM 2581 H ARG A 163 -6.896 -11.415 10.092 1.00 0.00 H ATOM 2582 HA ARG A 163 -9.593 -10.645 10.414 1.00 0.00 H ATOM 2583 1HB ARG A 163 -7.630 -12.369 11.909 1.00 0.00 H ATOM 2584 2HB ARG A 163 -9.259 -12.148 12.552 1.00 0.00 H ATOM 2585 1HG ARG A 163 -10.221 -12.934 10.430 1.00 0.00 H ATOM 2586 2HG ARG A 163 -8.603 -13.124 9.755 1.00 0.00 H ATOM 2587 1HD ARG A 163 -8.138 -15.007 11.040 1.00 0.00 H ATOM 2588 2HD ARG A 163 -9.251 -14.522 12.335 1.00 0.00 H ATOM 2589 HE ARG A 163 -11.045 -15.467 11.097 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -8.146 -16.424 9.772 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -8.765 -16.773 8.193 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -11.876 -15.371 8.808 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -10.876 -16.180 7.647 1.00 0.00 H ATOM 2594 N LEU A 164 -7.557 -9.409 12.698 1.00 0.00 N ATOM 2595 CA LEU A 164 -7.466 -8.373 13.749 1.00 0.00 C ATOM 2596 C LEU A 164 -7.639 -6.984 13.130 1.00 0.00 C ATOM 2597 O LEU A 164 -8.063 -6.051 13.781 1.00 0.00 O ATOM 2598 CB LEU A 164 -6.060 -8.546 14.306 1.00 0.00 C ATOM 2599 CG LEU A 164 -5.972 -9.845 15.112 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -4.679 -9.856 15.926 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -7.165 -9.941 16.065 1.00 0.00 C ATOM 2602 H LEU A 164 -6.753 -9.900 12.443 1.00 0.00 H ATOM 2603 HA LEU A 164 -8.199 -8.544 14.520 1.00 0.00 H ATOM 2604 1HB LEU A 164 -5.354 -8.582 13.490 1.00 0.00 H ATOM 2605 2HB LEU A 164 -5.826 -7.718 14.940 1.00 0.00 H ATOM 2606 HG LEU A 164 -5.979 -10.688 14.437 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -4.493 -10.853 16.295 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -4.773 -9.176 16.761 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -3.856 -9.544 15.300 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -8.049 -10.216 15.509 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -7.322 -8.985 16.544 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -6.964 -10.690 16.816 1.00 0.00 H ATOM 2613 N PHE A 165 -7.315 -6.841 11.873 1.00 0.00 N ATOM 2614 CA PHE A 165 -7.464 -5.515 11.213 1.00 0.00 C ATOM 2615 C PHE A 165 -8.952 -5.212 10.991 1.00 0.00 C ATOM 2616 O PHE A 165 -9.414 -4.114 11.230 1.00 0.00 O ATOM 2617 CB PHE A 165 -6.713 -5.658 9.880 1.00 0.00 C ATOM 2618 CG PHE A 165 -7.318 -4.747 8.836 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -7.091 -3.367 8.892 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -8.106 -5.288 7.815 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -7.654 -2.526 7.925 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -8.670 -4.447 6.847 1.00 0.00 C ATOM 2623 CZ PHE A 165 -8.444 -3.067 6.903 1.00 0.00 C ATOM 2624 H PHE A 165 -6.976 -7.607 11.361 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.009 -4.742 11.811 1.00 0.00 H ATOM 2626 1HB PHE A 165 -5.677 -5.396 10.024 1.00 0.00 H ATOM 2627 2HB PHE A 165 -6.778 -6.682 9.540 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -6.481 -2.952 9.681 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -8.280 -6.353 7.775 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -7.480 -1.461 7.966 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -9.279 -4.864 6.059 1.00 0.00 H ATOM 2632 HZ PHE A 165 -8.879 -2.419 6.158 1.00 0.00 H ATOM 2633 N TYR A 166 -9.703 -6.177 10.536 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.156 -5.942 10.303 1.00 0.00 C ATOM 2635 C TYR A 166 -11.824 -5.448 11.588 1.00 0.00 C ATOM 2636 O TYR A 166 -12.494 -4.435 11.601 1.00 0.00 O ATOM 2637 CB TYR A 166 -11.718 -7.303 9.898 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.239 -7.647 8.510 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -11.387 -6.720 7.471 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -10.645 -8.890 8.260 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -10.941 -7.036 6.182 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.199 -9.207 6.971 1.00 0.00 C ATOM 2643 CZ TYR A 166 -10.348 -8.279 5.933 1.00 0.00 C ATOM 2644 OH TYR A 166 -9.910 -8.591 4.662 1.00 0.00 O ATOM 2645 H TYR A 166 -9.313 -7.057 10.350 1.00 0.00 H ATOM 2646 HA TYR A 166 -11.300 -5.231 9.506 1.00 0.00 H ATOM 2647 1HB TYR A 166 -11.379 -8.055 10.595 1.00 0.00 H ATOM 2648 2HB TYR A 166 -12.797 -7.266 9.906 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -11.844 -5.761 7.664 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -10.531 -9.605 9.061 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -11.054 -6.321 5.381 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -9.742 -10.166 6.778 1.00 0.00 H ATOM 2653 HH TYR A 166 -9.009 -8.270 4.571 1.00 0.00 H ATOM 2654 N GLN A 167 -11.648 -6.158 12.669 1.00 0.00 N ATOM 2655 CA GLN A 167 -12.275 -5.727 13.951 1.00 0.00 C ATOM 2656 C GLN A 167 -11.673 -4.396 14.411 1.00 0.00 C ATOM 2657 O GLN A 167 -12.376 -3.493 14.820 1.00 0.00 O ATOM 2658 CB GLN A 167 -11.957 -6.848 14.945 1.00 0.00 C ATOM 2659 CG GLN A 167 -10.521 -6.712 15.458 1.00 0.00 C ATOM 2660 CD GLN A 167 -10.234 -7.828 16.463 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -9.466 -8.729 16.187 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -10.826 -7.808 17.626 1.00 0.00 N ATOM 2663 H GLN A 167 -11.103 -6.973 12.638 1.00 0.00 H ATOM 2664 HA GLN A 167 -13.342 -5.635 13.832 1.00 0.00 H ATOM 2665 1HB GLN A 167 -12.641 -6.791 15.778 1.00 0.00 H ATOM 2666 2HB GLN A 167 -12.069 -7.801 14.453 1.00 0.00 H ATOM 2667 1HG GLN A 167 -9.834 -6.787 14.628 1.00 0.00 H ATOM 2668 2HG GLN A 167 -10.399 -5.756 15.943 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -11.446 -7.081 17.847 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -10.652 -8.519 18.277 1.00 0.00 H ATOM 2671 N ARG A 168 -10.378 -4.268 14.343 1.00 0.00 N ATOM 2672 CA ARG A 168 -9.732 -2.995 14.772 1.00 0.00 C ATOM 2673 C ARG A 168 -10.122 -1.862 13.819 1.00 0.00 C ATOM 2674 O ARG A 168 -10.141 -0.705 14.190 1.00 0.00 O ATOM 2675 CB ARG A 168 -8.230 -3.267 14.702 1.00 0.00 C ATOM 2676 CG ARG A 168 -7.809 -4.090 15.921 1.00 0.00 C ATOM 2677 CD ARG A 168 -6.544 -3.486 16.534 1.00 0.00 C ATOM 2678 NE ARG A 168 -6.917 -3.170 17.941 1.00 0.00 N ATOM 2679 CZ ARG A 168 -7.287 -1.960 18.261 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -6.487 -0.955 18.036 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -8.455 -1.758 18.807 1.00 0.00 N ATOM 2682 H ARG A 168 -9.830 -5.010 14.009 1.00 0.00 H ATOM 2683 HA ARG A 168 -10.017 -2.752 15.783 1.00 0.00 H ATOM 2684 1HB ARG A 168 -8.005 -3.815 13.798 1.00 0.00 H ATOM 2685 2HB ARG A 168 -7.693 -2.330 14.699 1.00 0.00 H ATOM 2686 1HG ARG A 168 -8.604 -4.079 16.653 1.00 0.00 H ATOM 2687 2HG ARG A 168 -7.611 -5.108 15.620 1.00 0.00 H ATOM 2688 1HD ARG A 168 -5.735 -4.204 16.508 1.00 0.00 H ATOM 2689 2HD ARG A 168 -6.266 -2.584 16.013 1.00 0.00 H ATOM 2690 HE ARG A 168 -6.888 -3.871 18.625 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -5.590 -1.111 17.621 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -6.769 -0.027 18.278 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -9.066 -2.531 18.980 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -8.740 -0.831 19.052 1.00 0.00 H ATOM 2695 N ALA A 169 -10.438 -2.186 12.596 1.00 0.00 N ATOM 2696 CA ALA A 169 -10.831 -1.129 11.621 1.00 0.00 C ATOM 2697 C ALA A 169 -12.324 -0.824 11.752 1.00 0.00 C ATOM 2698 O ALA A 169 -12.735 0.319 11.790 1.00 0.00 O ATOM 2699 CB ALA A 169 -10.523 -1.725 10.247 1.00 0.00 C ATOM 2700 H ALA A 169 -10.419 -3.126 12.318 1.00 0.00 H ATOM 2701 HA ALA A 169 -10.246 -0.236 11.776 1.00 0.00 H ATOM 2702 1HB ALA A 169 -10.925 -2.727 10.191 1.00 0.00 H ATOM 2703 2HB ALA A 169 -9.454 -1.757 10.100 1.00 0.00 H ATOM 2704 3HB ALA A 169 -10.975 -1.112 9.482 1.00 0.00 H ATOM 2705 N PHE A 170 -13.138 -1.839 11.825 1.00 0.00 N ATOM 2706 CA PHE A 170 -14.605 -1.613 11.958 1.00 0.00 C ATOM 2707 C PHE A 170 -14.895 -0.751 13.190 1.00 0.00 C ATOM 2708 O PHE A 170 -15.957 -0.174 13.320 1.00 0.00 O ATOM 2709 CB PHE A 170 -15.202 -3.011 12.131 1.00 0.00 C ATOM 2710 CG PHE A 170 -15.814 -3.466 10.829 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -16.815 -2.700 10.219 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -15.383 -4.657 10.232 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -17.384 -3.125 9.012 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -15.951 -5.082 9.025 1.00 0.00 C ATOM 2715 CZ PHE A 170 -16.952 -4.316 8.416 1.00 0.00 C ATOM 2716 H PHE A 170 -12.785 -2.752 11.797 1.00 0.00 H ATOM 2717 HA PHE A 170 -15.000 -1.149 11.069 1.00 0.00 H ATOM 2718 1HB PHE A 170 -14.422 -3.699 12.422 1.00 0.00 H ATOM 2719 2HB PHE A 170 -15.961 -2.986 12.897 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -17.147 -1.782 10.680 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -14.612 -5.248 10.702 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -18.156 -2.534 8.541 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -15.619 -6.000 8.565 1.00 0.00 H ATOM 2724 HZ PHE A 170 -17.391 -4.643 7.485 1.00 0.00 H ATOM 2725 N LYS A 171 -13.962 -0.666 14.098 1.00 0.00 N ATOM 2726 CA LYS A 171 -14.188 0.151 15.325 1.00 0.00 C ATOM 2727 C LYS A 171 -13.574 1.547 15.171 1.00 0.00 C ATOM 2728 O LYS A 171 -14.174 2.541 15.528 1.00 0.00 O ATOM 2729 CB LYS A 171 -13.484 -0.616 16.445 1.00 0.00 C ATOM 2730 CG LYS A 171 -14.027 -2.042 16.500 1.00 0.00 C ATOM 2731 CD LYS A 171 -15.415 -2.029 17.142 1.00 0.00 C ATOM 2732 CE LYS A 171 -15.281 -1.771 18.645 1.00 0.00 C ATOM 2733 NZ LYS A 171 -16.643 -2.011 19.198 1.00 0.00 N ATOM 2734 H LYS A 171 -13.115 -1.144 13.977 1.00 0.00 H ATOM 2735 HA LYS A 171 -15.241 0.225 15.540 1.00 0.00 H ATOM 2736 1HB LYS A 171 -12.420 -0.643 16.249 1.00 0.00 H ATOM 2737 2HB LYS A 171 -13.666 -0.127 17.389 1.00 0.00 H ATOM 2738 1HG LYS A 171 -14.096 -2.439 15.496 1.00 0.00 H ATOM 2739 2HG LYS A 171 -13.366 -2.659 17.088 1.00 0.00 H ATOM 2740 1HD LYS A 171 -16.012 -1.247 16.694 1.00 0.00 H ATOM 2741 2HD LYS A 171 -15.894 -2.983 16.985 1.00 0.00 H ATOM 2742 1HE LYS A 171 -14.568 -2.458 19.082 1.00 0.00 H ATOM 2743 2HE LYS A 171 -14.983 -0.751 18.827 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -16.588 -2.102 20.232 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -17.032 -2.887 18.792 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -17.261 -1.212 18.956 1.00 0.00 H ATOM 2747 N ARG A 172 -12.377 1.628 14.656 1.00 0.00 N ATOM 2748 CA ARG A 172 -11.722 2.958 14.495 1.00 0.00 C ATOM 2749 C ARG A 172 -12.217 3.663 13.229 1.00 0.00 C ATOM 2750 O ARG A 172 -12.145 4.870 13.114 1.00 0.00 O ATOM 2751 CB ARG A 172 -10.229 2.652 14.380 1.00 0.00 C ATOM 2752 CG ARG A 172 -9.494 3.897 13.885 1.00 0.00 C ATOM 2753 CD ARG A 172 -8.324 4.208 14.823 1.00 0.00 C ATOM 2754 NE ARG A 172 -8.945 4.383 16.164 1.00 0.00 N ATOM 2755 CZ ARG A 172 -8.288 4.038 17.238 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -7.388 4.839 17.739 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -8.532 2.894 17.811 1.00 0.00 N ATOM 2758 H ARG A 172 -11.905 0.814 14.384 1.00 0.00 H ATOM 2759 HA ARG A 172 -11.902 3.573 15.362 1.00 0.00 H ATOM 2760 1HB ARG A 172 -9.844 2.365 15.349 1.00 0.00 H ATOM 2761 2HB ARG A 172 -10.079 1.846 13.679 1.00 0.00 H ATOM 2762 1HG ARG A 172 -9.122 3.721 12.887 1.00 0.00 H ATOM 2763 2HG ARG A 172 -10.175 4.736 13.874 1.00 0.00 H ATOM 2764 1HD ARG A 172 -7.624 3.383 14.833 1.00 0.00 H ATOM 2765 2HD ARG A 172 -7.830 5.118 14.521 1.00 0.00 H ATOM 2766 HE ARG A 172 -9.847 4.756 16.241 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -7.200 5.718 17.300 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -6.886 4.575 18.562 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -9.221 2.279 17.427 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -8.032 2.630 18.635 1.00 0.00 H ATOM 2771 N ILE A 173 -12.714 2.925 12.276 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.204 3.564 11.021 1.00 0.00 C ATOM 2773 C ILE A 173 -14.233 4.651 11.350 1.00 0.00 C ATOM 2774 O ILE A 173 -14.078 5.798 10.980 1.00 0.00 O ATOM 2775 CB ILE A 173 -13.843 2.421 10.224 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -12.758 1.679 9.441 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -14.878 2.979 9.242 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -13.378 0.476 8.729 1.00 0.00 C ATOM 2779 H ILE A 173 -12.761 1.953 12.383 1.00 0.00 H ATOM 2780 HA ILE A 173 -12.379 3.983 10.466 1.00 0.00 H ATOM 2781 HB ILE A 173 -14.328 1.737 10.905 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.323 2.345 8.709 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -11.990 1.339 10.119 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -15.333 2.165 8.697 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -14.391 3.649 8.549 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -15.639 3.517 9.788 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -13.791 0.791 7.782 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -14.163 0.061 9.344 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -12.618 -0.274 8.560 1.00 0.00 H ATOM 2790 N GLY A 174 -15.281 4.303 12.043 1.00 0.00 N ATOM 2791 CA GLY A 174 -16.313 5.320 12.391 1.00 0.00 C ATOM 2792 C GLY A 174 -17.702 4.688 12.312 1.00 0.00 C ATOM 2793 O GLY A 174 -18.222 4.436 11.243 1.00 0.00 O ATOM 2794 H GLY A 174 -15.391 3.374 12.334 1.00 0.00 H ATOM 2795 1HA GLY A 174 -16.135 5.682 13.394 1.00 0.00 H ATOM 2796 2HA GLY A 174 -16.255 6.144 11.695 1.00 0.00 H ATOM 2797 N GLU A 175 -18.309 4.428 13.438 1.00 0.00 N ATOM 2798 CA GLU A 175 -19.666 3.809 13.429 1.00 0.00 C ATOM 2799 C GLU A 175 -20.598 4.595 12.504 1.00 0.00 C ATOM 2800 O GLU A 175 -21.497 4.046 11.900 1.00 0.00 O ATOM 2801 CB GLU A 175 -20.152 3.893 14.877 1.00 0.00 C ATOM 2802 CG GLU A 175 -19.641 2.681 15.661 1.00 0.00 C ATOM 2803 CD GLU A 175 -19.669 2.991 17.157 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -20.732 3.326 17.653 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -18.627 2.890 17.783 1.00 0.00 O ATOM 2806 H GLU A 175 -17.872 4.638 14.289 1.00 0.00 H ATOM 2807 HA GLU A 175 -19.608 2.778 13.119 1.00 0.00 H ATOM 2808 1HB GLU A 175 -19.777 4.800 15.331 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.231 3.901 14.896 1.00 0.00 H ATOM 2810 1HG GLU A 175 -20.274 1.830 15.457 1.00 0.00 H ATOM 2811 2HG GLU A 175 -18.629 2.458 15.359 1.00 0.00 H ATOM 2812 N SER A 176 -20.390 5.879 12.389 1.00 0.00 N ATOM 2813 CA SER A 176 -21.264 6.701 11.504 1.00 0.00 C ATOM 2814 C SER A 176 -20.854 6.530 10.040 1.00 0.00 C ATOM 2815 O SER A 176 -21.686 6.477 9.156 1.00 0.00 O ATOM 2816 CB SER A 176 -21.041 8.141 11.960 1.00 0.00 C ATOM 2817 OG SER A 176 -21.402 8.260 13.330 1.00 0.00 O ATOM 2818 H SER A 176 -19.658 6.302 12.885 1.00 0.00 H ATOM 2819 HA SER A 176 -22.299 6.429 11.639 1.00 0.00 H ATOM 2820 1HB SER A 176 -20.003 8.401 11.842 1.00 0.00 H ATOM 2821 2HB SER A 176 -21.647 8.806 11.357 1.00 0.00 H ATOM 2822 HG SER A 176 -21.179 9.147 13.621 1.00 0.00 H ATOM 2823 N ALA A 177 -19.580 6.440 9.774 1.00 0.00 N ATOM 2824 CA ALA A 177 -19.129 6.269 8.364 1.00 0.00 C ATOM 2825 C ALA A 177 -19.781 5.025 7.755 1.00 0.00 C ATOM 2826 O ALA A 177 -20.093 4.985 6.580 1.00 0.00 O ATOM 2827 CB ALA A 177 -17.614 6.093 8.456 1.00 0.00 C ATOM 2828 H ALA A 177 -18.923 6.483 10.499 1.00 0.00 H ATOM 2829 HA ALA A 177 -19.365 7.146 7.782 1.00 0.00 H ATOM 2830 1HB ALA A 177 -17.383 5.053 8.627 1.00 0.00 H ATOM 2831 2HB ALA A 177 -17.233 6.686 9.273 1.00 0.00 H ATOM 2832 3HB ALA A 177 -17.157 6.417 7.532 1.00 0.00 H ATOM 2833 N ILE A 178 -19.996 4.013 8.549 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.632 2.773 8.020 1.00 0.00 C ATOM 2835 C ILE A 178 -21.968 3.110 7.353 1.00 0.00 C ATOM 2836 O ILE A 178 -22.285 2.612 6.292 1.00 0.00 O ATOM 2837 CB ILE A 178 -20.856 1.888 9.245 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -19.509 1.557 9.894 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -21.550 0.594 8.816 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -18.662 0.722 8.929 1.00 0.00 C ATOM 2841 H ILE A 178 -19.741 4.068 9.494 1.00 0.00 H ATOM 2842 HA ILE A 178 -19.974 2.280 7.322 1.00 0.00 H ATOM 2843 HB ILE A 178 -21.479 2.412 9.955 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -18.989 2.474 10.129 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -19.676 0.995 10.800 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -22.620 0.732 8.849 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -21.269 -0.204 9.487 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -21.250 0.341 7.810 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -18.564 -0.283 9.314 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -17.683 1.167 8.832 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -19.141 0.691 7.962 1.00 0.00 H ATOM 2852 N SER A 179 -22.757 3.952 7.967 1.00 0.00 N ATOM 2853 CA SER A 179 -24.072 4.315 7.362 1.00 0.00 C ATOM 2854 C SER A 179 -23.855 5.136 6.088 1.00 0.00 C ATOM 2855 O SER A 179 -24.608 5.035 5.140 1.00 0.00 O ATOM 2856 CB SER A 179 -24.787 5.150 8.424 1.00 0.00 C ATOM 2857 OG SER A 179 -23.842 5.603 9.383 1.00 0.00 O ATOM 2858 H SER A 179 -22.485 4.344 8.823 1.00 0.00 H ATOM 2859 HA SER A 179 -24.643 3.427 7.145 1.00 0.00 H ATOM 2860 1HB SER A 179 -25.256 6.001 7.960 1.00 0.00 H ATOM 2861 2HB SER A 179 -25.543 4.545 8.906 1.00 0.00 H ATOM 2862 HG SER A 179 -24.310 6.129 10.035 1.00 0.00 H ATOM 2863 N ARG A 180 -22.828 5.942 6.054 1.00 0.00 N ATOM 2864 CA ARG A 180 -22.558 6.756 4.851 1.00 0.00 C ATOM 2865 C ARG A 180 -22.462 5.853 3.621 1.00 0.00 C ATOM 2866 O ARG A 180 -22.853 6.223 2.531 1.00 0.00 O ATOM 2867 CB ARG A 180 -21.219 7.412 5.154 1.00 0.00 C ATOM 2868 CG ARG A 180 -21.273 8.118 6.510 1.00 0.00 C ATOM 2869 CD ARG A 180 -22.608 8.854 6.671 1.00 0.00 C ATOM 2870 NE ARG A 180 -22.760 9.654 5.423 1.00 0.00 N ATOM 2871 CZ ARG A 180 -23.891 10.250 5.163 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -24.577 10.803 6.127 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -24.335 10.298 3.937 1.00 0.00 N ATOM 2874 H ARG A 180 -22.225 6.011 6.819 1.00 0.00 H ATOM 2875 HA ARG A 180 -23.320 7.507 4.717 1.00 0.00 H ATOM 2876 1HB ARG A 180 -20.452 6.658 5.184 1.00 0.00 H ATOM 2877 2HB ARG A 180 -20.992 8.123 4.392 1.00 0.00 H ATOM 2878 1HG ARG A 180 -21.162 7.387 7.295 1.00 0.00 H ATOM 2879 2HG ARG A 180 -20.467 8.825 6.571 1.00 0.00 H ATOM 2880 1HD ARG A 180 -23.420 8.144 6.767 1.00 0.00 H ATOM 2881 2HD ARG A 180 -22.577 9.509 7.528 1.00 0.00 H ATOM 2882 HE ARG A 180 -22.011 9.730 4.797 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -24.235 10.771 7.066 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -25.445 11.257 5.926 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -23.808 9.879 3.198 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -25.202 10.756 3.735 1.00 0.00 H ATOM 2887 N TYR A 181 -21.961 4.660 3.793 1.00 0.00 N ATOM 2888 CA TYR A 181 -21.858 3.719 2.642 1.00 0.00 C ATOM 2889 C TYR A 181 -22.382 2.366 3.091 1.00 0.00 C ATOM 2890 O TYR A 181 -21.872 1.328 2.720 1.00 0.00 O ATOM 2891 CB TYR A 181 -20.368 3.642 2.302 1.00 0.00 C ATOM 2892 CG TYR A 181 -19.778 5.029 2.319 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -19.680 5.768 1.135 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -19.337 5.577 3.524 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -19.137 7.058 1.159 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -18.796 6.867 3.553 1.00 0.00 C ATOM 2897 CZ TYR A 181 -18.695 7.609 2.368 1.00 0.00 C ATOM 2898 OH TYR A 181 -18.159 8.880 2.393 1.00 0.00 O ATOM 2899 H TYR A 181 -21.666 4.371 4.688 1.00 0.00 H ATOM 2900 HA TYR A 181 -22.420 4.086 1.797 1.00 0.00 H ATOM 2901 1HB TYR A 181 -19.864 3.026 3.032 1.00 0.00 H ATOM 2902 2HB TYR A 181 -20.245 3.210 1.320 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -20.023 5.344 0.203 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -19.414 5.004 4.438 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -19.061 7.629 0.246 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -18.461 7.291 4.490 1.00 0.00 H ATOM 2907 HH TYR A 181 -17.454 8.917 1.743 1.00 0.00 H ATOM 2908 N PHE A 182 -23.392 2.380 3.912 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.954 1.109 4.427 1.00 0.00 C ATOM 2910 C PHE A 182 -24.128 0.107 3.289 1.00 0.00 C ATOM 2911 O PHE A 182 -23.626 -0.999 3.332 1.00 0.00 O ATOM 2912 CB PHE A 182 -25.321 1.487 4.993 1.00 0.00 C ATOM 2913 CG PHE A 182 -25.711 0.517 6.082 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -26.719 -0.427 5.846 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -25.070 0.559 7.326 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -27.086 -1.327 6.853 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -25.437 -0.342 8.334 1.00 0.00 C ATOM 2918 CZ PHE A 182 -26.445 -1.285 8.096 1.00 0.00 C ATOM 2919 H PHE A 182 -23.770 3.236 4.205 1.00 0.00 H ATOM 2920 HA PHE A 182 -23.322 0.718 5.203 1.00 0.00 H ATOM 2921 1HB PHE A 182 -25.278 2.486 5.393 1.00 0.00 H ATOM 2922 2HB PHE A 182 -26.057 1.451 4.204 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -27.213 -0.460 4.885 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -24.292 1.286 7.508 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -27.864 -2.055 6.670 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -24.944 -0.310 9.293 1.00 0.00 H ATOM 2927 HZ PHE A 182 -26.729 -1.980 8.873 1.00 0.00 H ATOM 2928 N GLU A 183 -24.838 0.494 2.269 1.00 0.00 N ATOM 2929 CA GLU A 183 -25.052 -0.432 1.114 1.00 0.00 C ATOM 2930 C GLU A 183 -23.716 -0.705 0.430 1.00 0.00 C ATOM 2931 O GLU A 183 -23.290 -1.834 0.290 1.00 0.00 O ATOM 2932 CB GLU A 183 -25.997 0.290 0.141 1.00 0.00 C ATOM 2933 CG GLU A 183 -27.015 1.134 0.909 1.00 0.00 C ATOM 2934 CD GLU A 183 -28.329 1.195 0.129 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -28.272 1.361 -1.078 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -29.371 1.075 0.752 1.00 0.00 O ATOM 2937 H GLU A 183 -25.225 1.395 2.266 1.00 0.00 H ATOM 2938 HA GLU A 183 -25.499 -1.354 1.449 1.00 0.00 H ATOM 2939 1HB GLU A 183 -25.419 0.932 -0.507 1.00 0.00 H ATOM 2940 2HB GLU A 183 -26.520 -0.443 -0.457 1.00 0.00 H ATOM 2941 1HG GLU A 183 -27.191 0.692 1.878 1.00 0.00 H ATOM 2942 2HG GLU A 183 -26.626 2.133 1.033 1.00 0.00 H ATOM 2943 N GLU A 184 -23.055 0.330 0.000 1.00 0.00 N ATOM 2944 CA GLU A 184 -21.741 0.151 -0.681 1.00 0.00 C ATOM 2945 C GLU A 184 -20.795 -0.681 0.191 1.00 0.00 C ATOM 2946 O GLU A 184 -19.883 -1.314 -0.301 1.00 0.00 O ATOM 2947 CB GLU A 184 -21.196 1.566 -0.863 1.00 0.00 C ATOM 2948 CG GLU A 184 -21.997 2.281 -1.952 1.00 0.00 C ATOM 2949 CD GLU A 184 -21.232 2.207 -3.274 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -20.686 1.155 -3.562 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -21.205 3.203 -3.977 1.00 0.00 O ATOM 2952 H GLU A 184 -23.425 1.231 0.125 1.00 0.00 H ATOM 2953 HA GLU A 184 -21.877 -0.317 -1.642 1.00 0.00 H ATOM 2954 1HB GLU A 184 -21.288 2.109 0.067 1.00 0.00 H ATOM 2955 2HB GLU A 184 -20.159 1.519 -1.153 1.00 0.00 H ATOM 2956 1HG GLU A 184 -22.959 1.803 -2.063 1.00 0.00 H ATOM 2957 2HG GLU A 184 -22.138 3.315 -1.676 1.00 0.00 H ATOM 2958 N TYR A 185 -21.001 -0.679 1.480 1.00 0.00 N ATOM 2959 CA TYR A 185 -20.108 -1.467 2.379 1.00 0.00 C ATOM 2960 C TYR A 185 -20.453 -2.957 2.312 1.00 0.00 C ATOM 2961 O TYR A 185 -19.585 -3.801 2.205 1.00 0.00 O ATOM 2962 CB TYR A 185 -20.376 -0.931 3.786 1.00 0.00 C ATOM 2963 CG TYR A 185 -19.235 -0.040 4.215 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -19.501 1.231 4.737 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.912 -0.485 4.096 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -18.444 2.059 5.138 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -16.857 0.342 4.497 1.00 0.00 C ATOM 2968 CZ TYR A 185 -17.123 1.614 5.019 1.00 0.00 C ATOM 2969 OH TYR A 185 -16.083 2.430 5.416 1.00 0.00 O ATOM 2970 H TYR A 185 -21.741 -0.159 1.857 1.00 0.00 H ATOM 2971 HA TYR A 185 -19.075 -1.307 2.116 1.00 0.00 H ATOM 2972 1HB TYR A 185 -21.296 -0.366 3.788 1.00 0.00 H ATOM 2973 2HB TYR A 185 -20.462 -1.759 4.474 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -20.521 1.574 4.829 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -17.707 -1.465 3.692 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -18.650 3.038 5.541 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -15.836 -0.001 4.404 1.00 0.00 H ATOM 2978 HH TYR A 185 -16.353 2.887 6.216 1.00 0.00 H ATOM 2979 N ARG A 186 -21.715 -3.291 2.387 1.00 0.00 N ATOM 2980 CA ARG A 186 -22.114 -4.716 2.344 1.00 0.00 C ATOM 2981 C ARG A 186 -21.837 -5.325 0.971 1.00 0.00 C ATOM 2982 O ARG A 186 -21.960 -6.518 0.791 1.00 0.00 O ATOM 2983 CB ARG A 186 -23.609 -4.686 2.637 1.00 0.00 C ATOM 2984 CG ARG A 186 -24.312 -3.758 1.646 1.00 0.00 C ATOM 2985 CD ARG A 186 -25.802 -4.107 1.592 1.00 0.00 C ATOM 2986 NE ARG A 186 -26.277 -3.580 0.280 1.00 0.00 N ATOM 2987 CZ ARG A 186 -26.017 -4.231 -0.821 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -26.687 -5.313 -1.114 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -25.089 -3.802 -1.630 1.00 0.00 N ATOM 2990 H ARG A 186 -22.403 -2.606 2.484 1.00 0.00 H ATOM 2991 HA ARG A 186 -21.601 -5.269 3.105 1.00 0.00 H ATOM 2992 1HB ARG A 186 -24.004 -5.674 2.543 1.00 0.00 H ATOM 2993 2HB ARG A 186 -23.772 -4.326 3.641 1.00 0.00 H ATOM 2994 1HG ARG A 186 -24.193 -2.733 1.964 1.00 0.00 H ATOM 2995 2HG ARG A 186 -23.878 -3.884 0.665 1.00 0.00 H ATOM 2996 1HD ARG A 186 -25.939 -5.178 1.642 1.00 0.00 H ATOM 2997 2HD ARG A 186 -26.330 -3.621 2.397 1.00 0.00 H ATOM 2998 HE ARG A 186 -26.784 -2.742 0.245 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -27.399 -5.644 -0.496 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -26.489 -5.808 -1.961 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -24.575 -2.975 -1.406 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -24.894 -4.299 -2.476 1.00 0.00 H ATOM 3003 N ARG A 187 -21.460 -4.498 0.026 1.00 0.00 N ATOM 3004 CA ARG A 187 -21.146 -4.961 -1.373 1.00 0.00 C ATOM 3005 C ARG A 187 -21.505 -6.436 -1.588 1.00 0.00 C ATOM 3006 O ARG A 187 -22.505 -6.759 -2.197 1.00 0.00 O ATOM 3007 CB ARG A 187 -19.638 -4.755 -1.510 1.00 0.00 C ATOM 3008 CG ARG A 187 -19.164 -5.300 -2.857 1.00 0.00 C ATOM 3009 CD ARG A 187 -17.701 -5.732 -2.741 1.00 0.00 C ATOM 3010 NE ARG A 187 -17.730 -7.216 -2.853 1.00 0.00 N ATOM 3011 CZ ARG A 187 -16.653 -7.909 -2.604 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -16.198 -7.994 -1.384 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -16.031 -8.516 -3.576 1.00 0.00 N ATOM 3014 H ARG A 187 -21.374 -3.549 0.243 1.00 0.00 H ATOM 3015 HA ARG A 187 -21.660 -4.345 -2.091 1.00 0.00 H ATOM 3016 1HB ARG A 187 -19.415 -3.700 -1.448 1.00 0.00 H ATOM 3017 2HB ARG A 187 -19.131 -5.277 -0.713 1.00 0.00 H ATOM 3018 1HG ARG A 187 -19.771 -6.150 -3.136 1.00 0.00 H ATOM 3019 2HG ARG A 187 -19.252 -4.530 -3.609 1.00 0.00 H ATOM 3020 1HD ARG A 187 -17.118 -5.301 -3.543 1.00 0.00 H ATOM 3021 2HD ARG A 187 -17.299 -5.442 -1.783 1.00 0.00 H ATOM 3022 HE ARG A 187 -18.558 -7.672 -3.113 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -16.676 -7.528 -0.639 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -15.372 -8.524 -1.194 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -16.381 -8.451 -4.511 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -15.205 -9.046 -3.387 1.00 0.00 H ATOM 3027 N PHE A 188 -20.697 -7.332 -1.085 1.00 0.00 N ATOM 3028 CA PHE A 188 -20.996 -8.783 -1.251 1.00 0.00 C ATOM 3029 C PHE A 188 -21.688 -9.319 0.008 1.00 0.00 C ATOM 3030 O PHE A 188 -22.833 -9.727 -0.025 1.00 0.00 O ATOM 3031 CB PHE A 188 -19.629 -9.451 -1.446 1.00 0.00 C ATOM 3032 CG PHE A 188 -19.730 -10.922 -1.112 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -18.666 -11.574 -0.476 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -20.892 -11.630 -1.434 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -18.767 -12.935 -0.163 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -20.993 -12.991 -1.122 1.00 0.00 C ATOM 3037 CZ PHE A 188 -19.930 -13.643 -0.486 1.00 0.00 C ATOM 3038 H PHE A 188 -19.899 -7.050 -0.592 1.00 0.00 H ATOM 3039 HA PHE A 188 -21.613 -8.944 -2.121 1.00 0.00 H ATOM 3040 1HB PHE A 188 -19.317 -9.336 -2.474 1.00 0.00 H ATOM 3041 2HB PHE A 188 -18.905 -8.984 -0.796 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -17.768 -11.026 -0.228 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -21.712 -11.127 -1.924 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -17.947 -13.438 0.329 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -21.891 -13.537 -1.371 1.00 0.00 H ATOM 3046 HZ PHE A 188 -20.008 -14.693 -0.244 1.00 0.00 H ATOM 3047 N PHE A 189 -20.997 -9.326 1.116 1.00 0.00 N ATOM 3048 CA PHE A 189 -21.608 -9.838 2.376 1.00 0.00 C ATOM 3049 C PHE A 189 -22.461 -8.752 3.035 1.00 0.00 C ATOM 3050 O PHE A 189 -22.183 -7.576 2.902 1.00 0.00 O ATOM 3051 CB PHE A 189 -20.420 -10.201 3.267 1.00 0.00 C ATOM 3052 CG PHE A 189 -19.564 -8.977 3.477 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -19.953 -8.004 4.406 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -18.384 -8.813 2.742 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -19.160 -6.866 4.601 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -17.591 -7.675 2.938 1.00 0.00 C ATOM 3057 CZ PHE A 189 -17.979 -6.702 3.867 1.00 0.00 C ATOM 3058 H PHE A 189 -20.076 -8.996 1.119 1.00 0.00 H ATOM 3059 HA PHE A 189 -22.202 -10.717 2.178 1.00 0.00 H ATOM 3060 1HB PHE A 189 -20.781 -10.558 4.221 1.00 0.00 H ATOM 3061 2HB PHE A 189 -19.834 -10.973 2.791 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -20.864 -8.131 4.972 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -18.083 -9.563 2.026 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -19.459 -6.116 5.317 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -16.680 -7.549 2.371 1.00 0.00 H ATOM 3066 HZ PHE A 189 -17.369 -5.825 4.016 1.00 0.00 H ATOM 3067 N PRO A 190 -23.476 -9.188 3.728 1.00 0.00 N ATOM 3068 CA PRO A 190 -24.388 -8.247 4.421 1.00 0.00 C ATOM 3069 C PRO A 190 -23.705 -7.648 5.655 1.00 0.00 C ATOM 3070 O PRO A 190 -22.666 -8.108 6.084 1.00 0.00 O ATOM 3071 CB PRO A 190 -25.570 -9.126 4.821 1.00 0.00 C ATOM 3072 CG PRO A 190 -25.013 -10.513 4.901 1.00 0.00 C ATOM 3073 CD PRO A 190 -23.865 -10.587 3.929 1.00 0.00 C ATOM 3074 HA PRO A 190 -24.715 -7.468 3.751 1.00 0.00 H ATOM 3075 1HB PRO A 190 -25.959 -8.816 5.781 1.00 0.00 H ATOM 3076 2HB PRO A 190 -26.341 -9.081 4.069 1.00 0.00 H ATOM 3077 1HG PRO A 190 -24.663 -10.712 5.905 1.00 0.00 H ATOM 3078 2HG PRO A 190 -25.770 -11.231 4.625 1.00 0.00 H ATOM 3079 1HD PRO A 190 -23.047 -11.154 4.354 1.00 0.00 H ATOM 3080 2HD PRO A 190 -24.184 -11.023 2.996 1.00 0.00 H ATOM 3081 N ILE A 191 -24.279 -6.626 6.228 1.00 0.00 N ATOM 3082 CA ILE A 191 -23.658 -6.001 7.432 1.00 0.00 C ATOM 3083 C ILE A 191 -24.708 -5.800 8.528 1.00 0.00 C ATOM 3084 O ILE A 191 -24.450 -5.179 9.541 1.00 0.00 O ATOM 3085 CB ILE A 191 -23.126 -4.653 6.947 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -24.272 -3.844 6.334 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -22.041 -4.884 5.893 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -23.841 -2.384 6.175 1.00 0.00 C ATOM 3089 H ILE A 191 -25.117 -6.268 5.867 1.00 0.00 H ATOM 3090 HA ILE A 191 -22.845 -6.610 7.795 1.00 0.00 H ATOM 3091 HB ILE A 191 -22.706 -4.111 7.783 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -24.524 -4.253 5.366 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -25.135 -3.893 6.981 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -21.823 -5.940 5.826 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -21.145 -4.351 6.176 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -22.386 -4.525 4.936 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -23.674 -1.950 7.150 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -24.617 -1.834 5.664 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -22.928 -2.339 5.600 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 14.300 -6.445 -8.215 1.00 0.00 O ATOM 3102 C5* G B 1 15.434 -5.930 -7.516 1.00 0.00 C ATOM 3103 C4* G B 1 15.261 -6.084 -6.023 1.00 0.00 C ATOM 3104 O4* G B 1 15.420 -7.486 -5.672 1.00 0.00 O ATOM 3105 C3* G B 1 16.279 -5.335 -5.167 1.00 0.00 C ATOM 3106 O3* G B 1 15.777 -4.049 -4.780 1.00 0.00 O ATOM 3107 C2* G B 1 16.400 -6.246 -3.969 1.00 0.00 C ATOM 3108 C1* G B 1 16.328 -7.612 -4.583 1.00 0.00 C ATOM 3109 N9 G B 1 17.593 -8.123 -5.105 1.00 0.00 N ATOM 3110 C8 G B 1 18.851 -7.631 -4.861 1.00 0.00 C ATOM 3111 N7 G B 1 19.793 -8.301 -5.465 1.00 0.00 N ATOM 3112 C5 G B 1 19.115 -9.299 -6.153 1.00 0.00 C ATOM 3113 C6 G B 1 19.606 -10.336 -6.989 1.00 0.00 C ATOM 3114 O6 G B 1 20.778 -10.589 -7.300 1.00 0.00 O ATOM 3115 N1 G B 1 18.573 -11.128 -7.483 1.00 0.00 N ATOM 3116 C2 G B 1 17.240 -10.945 -7.208 1.00 0.00 C ATOM 3117 N2 G B 1 16.396 -11.815 -7.779 1.00 0.00 N ATOM 3118 N3 G B 1 16.769 -9.983 -6.430 1.00 0.00 N ATOM 3119 C4 G B 1 17.755 -9.203 -5.941 1.00 0.00 C ATOM 3120 1H5* G B 1 15.557 -4.874 -7.753 1.00 0.00 H ATOM 3121 2H5* G B 1 16.329 -6.469 -7.826 1.00 0.00 H ATOM 3122 H4* G B 1 14.282 -5.681 -5.754 1.00 0.00 H ATOM 3123 H3* G B 1 17.227 -5.215 -5.684 1.00 0.00 H ATOM 3124 H1* G B 1 15.923 -8.330 -3.868 1.00 0.00 H ATOM 3125 H8 G B 1 19.042 -6.775 -4.232 1.00 0.00 H ATOM 3126 H1 G B 1 18.821 -11.896 -8.089 1.00 0.00 H ATOM 3127 1H2 G B 1 15.402 -11.734 -7.616 1.00 0.00 H ATOM 3128 2H2 G B 1 16.753 -12.547 -8.374 1.00 0.00 H ATOM 3129 H5T G B 1 14.431 -7.392 -8.307 1.00 0.00 H ATOM 3130 1H2* G B 1 17.321 -6.085 -3.409 1.00 0.00 H ATOM 3131 2H2* G B 1 15.554 -6.134 -3.295 1.00 0.00 H ATOM 3132 P T B 2 15.219 -3.040 -5.901 1.00 0.00 P ATOM 3133 O1P T B 2 13.792 -3.379 -6.122 1.00 0.00 O ATOM 3134 O2P T B 2 16.160 -3.042 -7.048 1.00 0.00 O ATOM 3135 O5* T B 2 15.284 -1.604 -5.210 1.00 0.00 O ATOM 3136 C5* T B 2 16.246 -0.635 -5.630 1.00 0.00 C ATOM 3137 C4* T B 2 15.608 0.730 -5.735 1.00 0.00 C ATOM 3138 O4* T B 2 15.929 1.281 -7.033 1.00 0.00 O ATOM 3139 C3* T B 2 14.079 0.753 -5.622 1.00 0.00 C ATOM 3140 O3* T B 2 13.679 1.489 -4.460 1.00 0.00 O ATOM 3141 C2* T B 2 13.617 1.468 -6.882 1.00 0.00 C ATOM 3142 C1* T B 2 14.771 1.256 -7.834 1.00 0.00 C ATOM 3143 N1 T B 2 14.748 -0.022 -8.555 1.00 0.00 N ATOM 3144 C2 T B 2 15.665 -0.240 -9.556 1.00 0.00 C ATOM 3145 O2 T B 2 16.501 0.585 -9.885 1.00 0.00 O ATOM 3146 N3 T B 2 15.568 -1.467 -10.161 1.00 0.00 N ATOM 3147 C4 T B 2 14.665 -2.470 -9.867 1.00 0.00 C ATOM 3148 O4 T B 2 14.702 -3.528 -10.489 1.00 0.00 O ATOM 3149 C5 T B 2 13.732 -2.165 -8.807 1.00 0.00 C ATOM 3150 C5M T B 2 12.738 -3.203 -8.395 1.00 0.00 C ATOM 3151 C6 T B 2 13.816 -0.969 -8.213 1.00 0.00 C ATOM 3152 1H5* T B 2 16.647 -0.916 -6.604 1.00 0.00 H ATOM 3153 2H5* T B 2 17.061 -0.593 -4.908 1.00 0.00 H ATOM 3154 H4* T B 2 15.987 1.332 -4.912 1.00 0.00 H ATOM 3155 H3* T B 2 13.677 -0.257 -5.559 1.00 0.00 H ATOM 3156 1H2* T B 2 12.686 1.049 -7.261 1.00 0.00 H ATOM 3157 2H2* T B 2 13.450 2.530 -6.698 1.00 0.00 H ATOM 3158 H1* T B 2 14.837 2.061 -8.555 1.00 0.00 H ATOM 3159 H3 T B 2 16.224 -1.657 -10.903 1.00 0.00 H ATOM 3160 1H5M T B 2 12.040 -3.381 -9.212 1.00 0.00 H ATOM 3161 2H5M T B 2 12.191 -2.853 -7.519 1.00 0.00 H ATOM 3162 3H5M T B 2 13.258 -4.129 -8.152 1.00 0.00 H ATOM 3163 H6 T B 2 13.109 -0.729 -7.423 1.00 0.00 H ATOM 3164 P G B 3 14.140 3.021 -4.278 1.00 0.00 P ATOM 3165 O1P G B 3 15.563 3.042 -3.851 1.00 0.00 O ATOM 3166 O2P G B 3 13.114 3.686 -3.437 1.00 0.00 O ATOM 3167 O5* G B 3 14.049 3.641 -5.744 1.00 0.00 O ATOM 3168 C5* G B 3 15.222 4.095 -6.419 1.00 0.00 C ATOM 3169 C4* G B 3 14.855 4.717 -7.747 1.00 0.00 C ATOM 3170 O4* G B 3 14.768 3.676 -8.749 1.00 0.00 O ATOM 3171 C3* G B 3 13.504 5.427 -7.785 1.00 0.00 C ATOM 3172 O3* G B 3 13.660 6.811 -7.455 1.00 0.00 O ATOM 3173 C2* G B 3 13.076 5.257 -9.229 1.00 0.00 C ATOM 3174 C1* G B 3 13.622 3.878 -9.568 1.00 0.00 C ATOM 3175 N9 G B 3 12.692 2.783 -9.311 1.00 0.00 N ATOM 3176 C8 G B 3 11.655 2.775 -8.411 1.00 0.00 C ATOM 3177 N7 G B 3 10.995 1.650 -8.397 1.00 0.00 N ATOM 3178 C5 G B 3 11.633 0.866 -9.348 1.00 0.00 C ATOM 3179 C6 G B 3 11.366 -0.459 -9.779 1.00 0.00 C ATOM 3180 O6 G B 3 10.482 -1.232 -9.389 1.00 0.00 O ATOM 3181 N1 G B 3 12.258 -0.867 -10.765 1.00 0.00 N ATOM 3182 C2 G B 3 13.277 -0.099 -11.274 1.00 0.00 C ATOM 3183 N2 G B 3 14.029 -0.672 -12.225 1.00 0.00 N ATOM 3184 N3 G B 3 13.537 1.137 -10.881 1.00 0.00 N ATOM 3185 C4 G B 3 12.683 1.552 -9.923 1.00 0.00 C ATOM 3186 1H5* G B 3 15.893 3.253 -6.593 1.00 0.00 H ATOM 3187 2H5* G B 3 15.733 4.838 -5.807 1.00 0.00 H ATOM 3188 H4* G B 3 15.610 5.471 -7.977 1.00 0.00 H ATOM 3189 H3* G B 3 12.796 4.968 -7.098 1.00 0.00 H ATOM 3190 H1* G B 3 13.939 3.826 -10.609 1.00 0.00 H ATOM 3191 H8 G B 3 11.410 3.615 -7.778 1.00 0.00 H ATOM 3192 H1 G B 3 12.151 -1.801 -11.136 1.00 0.00 H ATOM 3193 1H2 G B 3 14.794 -0.161 -12.640 1.00 0.00 H ATOM 3194 2H2 G B 3 13.831 -1.616 -12.523 1.00 0.00 H ATOM 3195 1H2* G B 3 11.992 5.308 -9.329 1.00 0.00 H ATOM 3196 2H2* G B 3 13.501 6.035 -9.864 1.00 0.00 H ATOM 3197 P T B 4 12.464 7.594 -6.718 1.00 0.00 P ATOM 3198 O1P T B 4 13.044 8.820 -6.113 1.00 0.00 O ATOM 3199 O2P T B 4 11.730 6.628 -5.861 1.00 0.00 O ATOM 3200 O5* T B 4 11.505 8.038 -7.910 1.00 0.00 O ATOM 3201 C5* T B 4 10.550 9.085 -7.734 1.00 0.00 C ATOM 3202 C4* T B 4 9.152 8.513 -7.697 1.00 0.00 C ATOM 3203 O4* T B 4 8.559 8.711 -8.999 1.00 0.00 O ATOM 3204 C3* T B 4 9.085 7.010 -7.416 1.00 0.00 C ATOM 3205 O3* T B 4 8.661 6.756 -6.071 1.00 0.00 O ATOM 3206 C2* T B 4 8.043 6.489 -8.388 1.00 0.00 C ATOM 3207 C1* T B 4 8.079 7.489 -9.529 1.00 0.00 C ATOM 3208 N1 T B 4 8.948 7.105 -10.652 1.00 0.00 N ATOM 3209 C2 T B 4 8.867 7.834 -11.816 1.00 0.00 C ATOM 3210 O2 T B 4 8.119 8.787 -11.955 1.00 0.00 O ATOM 3211 N3 T B 4 9.697 7.403 -12.819 1.00 0.00 N ATOM 3212 C4 T B 4 10.576 6.341 -12.772 1.00 0.00 C ATOM 3213 O4 T B 4 11.264 6.073 -13.754 1.00 0.00 O ATOM 3214 C5 T B 4 10.610 5.622 -11.519 1.00 0.00 C ATOM 3215 C5M T B 4 11.493 4.422 -11.398 1.00 0.00 C ATOM 3216 C6 T B 4 9.810 6.037 -10.527 1.00 0.00 C ATOM 3217 1H5* T B 4 10.624 9.789 -8.563 1.00 0.00 H ATOM 3218 2H5* T B 4 10.748 9.612 -6.801 1.00 0.00 H ATOM 3219 H4* T B 4 8.609 9.012 -6.893 1.00 0.00 H ATOM 3220 H3* T B 4 10.047 6.543 -7.580 1.00 0.00 H ATOM 3221 1H2* T B 4 8.283 5.479 -8.717 1.00 0.00 H ATOM 3222 2H2* T B 4 7.062 6.448 -7.926 1.00 0.00 H ATOM 3223 H1* T B 4 7.077 7.666 -9.912 1.00 0.00 H ATOM 3224 H3 T B 4 9.664 7.920 -13.685 1.00 0.00 H ATOM 3225 1H5M T B 4 11.298 3.923 -10.448 1.00 0.00 H ATOM 3226 2H5M T B 4 12.537 4.733 -11.436 1.00 0.00 H ATOM 3227 3H5M T B 4 11.289 3.735 -12.218 1.00 0.00 H ATOM 3228 H6 T B 4 9.850 5.511 -9.570 1.00 0.00 H ATOM 3229 P G B 5 8.989 7.818 -4.908 1.00 0.00 P ATOM 3230 O1P G B 5 10.308 8.424 -5.215 1.00 0.00 O ATOM 3231 O2P G B 5 8.778 7.145 -3.600 1.00 0.00 O ATOM 3232 O5* G B 5 7.866 8.937 -5.076 1.00 0.00 O ATOM 3233 C5* G B 5 7.404 9.690 -3.952 1.00 0.00 C ATOM 3234 C4* G B 5 7.732 11.152 -4.136 1.00 0.00 C ATOM 3235 O4* G B 5 7.375 11.881 -2.940 1.00 0.00 O ATOM 3236 C3* G B 5 9.207 11.452 -4.405 1.00 0.00 C ATOM 3237 O3* G B 5 9.345 12.192 -5.624 1.00 0.00 O ATOM 3238 C2* G B 5 9.662 12.282 -3.220 1.00 0.00 C ATOM 3239 C1* G B 5 8.542 12.150 -2.206 1.00 0.00 C ATOM 3240 N9 G B 5 8.733 11.066 -1.258 1.00 0.00 N ATOM 3241 C8 G B 5 9.450 9.942 -1.504 1.00 0.00 C ATOM 3242 N7 G B 5 9.480 9.110 -0.498 1.00 0.00 N ATOM 3243 C5 G B 5 8.729 9.745 0.484 1.00 0.00 C ATOM 3244 C6 G B 5 8.405 9.339 1.806 1.00 0.00 C ATOM 3245 O6 G B 5 8.731 8.304 2.397 1.00 0.00 O ATOM 3246 N1 G B 5 7.619 10.287 2.453 1.00 0.00 N ATOM 3247 C2 G B 5 7.200 11.473 1.903 1.00 0.00 C ATOM 3248 N2 G B 5 6.448 12.255 2.690 1.00 0.00 N ATOM 3249 N3 G B 5 7.496 11.864 0.673 1.00 0.00 N ATOM 3250 C4 G B 5 8.258 10.957 0.026 1.00 0.00 C ATOM 3251 1H5* G B 5 7.884 9.327 -3.045 1.00 0.00 H ATOM 3252 2H5* G B 5 6.325 9.576 -3.854 1.00 0.00 H ATOM 3253 H4* G B 5 7.199 11.493 -5.011 1.00 0.00 H ATOM 3254 H3* G B 5 9.784 10.533 -4.482 1.00 0.00 H ATOM 3255 H1* G B 5 8.402 13.067 -1.657 1.00 0.00 H ATOM 3256 H8 G B 5 9.952 9.783 -2.438 1.00 0.00 H ATOM 3257 H1 G B 5 7.335 10.088 3.402 1.00 0.00 H ATOM 3258 1H2 G B 5 6.105 13.141 2.350 1.00 0.00 H ATOM 3259 2H2 G B 5 6.223 11.953 3.627 1.00 0.00 H ATOM 3260 1H2* G B 5 10.610 11.909 -2.836 1.00 0.00 H ATOM 3261 2H2* G B 5 9.809 13.324 -3.496 1.00 0.00 H ATOM 3262 P G B 6 8.821 13.713 -5.706 1.00 0.00 P ATOM 3263 O1P G B 6 8.363 13.966 -7.097 1.00 0.00 O ATOM 3264 O2P G B 6 9.869 14.581 -5.114 1.00 0.00 O ATOM 3265 O5* G B 6 7.543 13.752 -4.753 1.00 0.00 O ATOM 3266 C5* G B 6 6.389 14.523 -5.102 1.00 0.00 C ATOM 3267 C4* G B 6 6.179 15.634 -4.101 1.00 0.00 C ATOM 3268 O4* G B 6 7.192 16.639 -4.294 1.00 0.00 O ATOM 3269 C3* G B 6 4.849 16.377 -4.216 1.00 0.00 C ATOM 3270 O3* G B 6 4.406 16.815 -2.927 1.00 0.00 O ATOM 3271 C2* G B 6 5.168 17.574 -5.097 1.00 0.00 C ATOM 3272 C1* G B 6 6.691 17.647 -5.149 1.00 0.00 C ATOM 3273 N9 G B 6 7.252 17.426 -6.477 1.00 0.00 N ATOM 3274 C8 G B 6 6.553 17.282 -7.647 1.00 0.00 C ATOM 3275 N7 G B 6 7.319 17.092 -8.686 1.00 0.00 N ATOM 3276 C5 G B 6 8.607 17.114 -8.168 1.00 0.00 C ATOM 3277 C6 G B 6 9.860 16.963 -8.813 1.00 0.00 C ATOM 3278 O6 G B 6 10.092 16.773 -10.013 1.00 0.00 O ATOM 3279 N1 G B 6 10.915 17.054 -7.910 1.00 0.00 N ATOM 3280 C2 G B 6 10.782 17.264 -6.560 1.00 0.00 C ATOM 3281 N2 G B 6 11.920 17.324 -5.857 1.00 0.00 N ATOM 3282 N3 G B 6 9.619 17.404 -5.945 1.00 0.00 N ATOM 3283 C4 G B 6 8.582 17.320 -6.804 1.00 0.00 C ATOM 3284 1H5* G B 6 5.509 13.880 -5.112 1.00 0.00 H ATOM 3285 2H5* G B 6 6.525 14.956 -6.093 1.00 0.00 H ATOM 3286 H4* G B 6 6.202 15.192 -3.108 1.00 0.00 H ATOM 3287 H3* G B 6 4.084 15.740 -4.657 1.00 0.00 H ATOM 3288 H1* G B 6 7.047 18.606 -4.779 1.00 0.00 H ATOM 3289 H8 G B 6 5.477 17.323 -7.700 1.00 0.00 H ATOM 3290 H1 G B 6 11.852 16.960 -8.276 1.00 0.00 H ATOM 3291 1H2 G B 6 11.889 17.478 -4.859 1.00 0.00 H ATOM 3292 2H2 G B 6 12.810 17.216 -6.323 1.00 0.00 H ATOM 3293 1H2* G B 6 4.727 17.468 -6.084 1.00 0.00 H ATOM 3294 2H2* G B 6 4.784 18.497 -4.668 1.00 0.00 H ATOM 3295 P G B 7 2.831 16.891 -2.610 1.00 0.00 P ATOM 3296 O1P G B 7 2.682 17.152 -1.156 1.00 0.00 O ATOM 3297 O2P G B 7 2.178 15.701 -3.213 1.00 0.00 O ATOM 3298 O5* G B 7 2.336 18.186 -3.398 1.00 0.00 O ATOM 3299 C5* G B 7 1.977 19.380 -2.701 1.00 0.00 C ATOM 3300 C4* G B 7 0.825 19.112 -1.761 1.00 0.00 C ATOM 3301 O4* G B 7 0.376 17.755 -1.912 1.00 0.00 O ATOM 3302 C3* G B 7 1.140 19.233 -0.280 1.00 0.00 C ATOM 3303 O3* G B 7 1.056 20.608 0.119 1.00 0.00 O ATOM 3304 C2* G B 7 0.050 18.384 0.347 1.00 0.00 C ATOM 3305 C1* G B 7 -0.376 17.426 -0.758 1.00 0.00 C ATOM 3306 N9 G B 7 -0.151 16.017 -0.468 1.00 0.00 N ATOM 3307 C8 G B 7 0.258 15.488 0.723 1.00 0.00 C ATOM 3308 N7 G B 7 0.368 14.188 0.703 1.00 0.00 N ATOM 3309 C5 G B 7 0.004 13.837 -0.591 1.00 0.00 C ATOM 3310 C6 G B 7 -0.078 12.565 -1.214 1.00 0.00 C ATOM 3311 O6 G B 7 0.153 11.451 -0.728 1.00 0.00 O ATOM 3312 N1 G B 7 -0.486 12.669 -2.540 1.00 0.00 N ATOM 3313 C2 G B 7 -0.778 13.846 -3.184 1.00 0.00 C ATOM 3314 N2 G B 7 -1.153 13.739 -4.466 1.00 0.00 N ATOM 3315 N3 G B 7 -0.712 15.036 -2.615 1.00 0.00 N ATOM 3316 C4 G B 7 -0.315 14.958 -1.328 1.00 0.00 C ATOM 3317 1H5* G B 7 1.682 20.148 -3.416 1.00 0.00 H ATOM 3318 2H5* G B 7 2.830 19.739 -2.126 1.00 0.00 H ATOM 3319 H4* G B 7 0.041 19.839 -1.961 1.00 0.00 H ATOM 3320 H3* G B 7 2.132 18.850 -0.054 1.00 0.00 H ATOM 3321 H1* G B 7 -1.425 17.567 -0.990 1.00 0.00 H ATOM 3322 H8 G B 7 0.455 16.091 1.595 1.00 0.00 H ATOM 3323 H1 G B 7 -0.571 11.815 -3.071 1.00 0.00 H ATOM 3324 1H2 G B 7 -1.381 14.568 -4.996 1.00 0.00 H ATOM 3325 2H2 G B 7 -1.203 12.829 -4.899 1.00 0.00 H ATOM 3326 1H2* G B 7 0.391 17.865 1.237 1.00 0.00 H ATOM 3327 2H2* G B 7 -0.816 18.979 0.616 1.00 0.00 H ATOM 3328 P T B 8 -0.115 21.086 1.110 1.00 0.00 P ATOM 3329 O1P T B 8 -1.412 20.947 0.401 1.00 0.00 O ATOM 3330 O2P T B 8 0.282 22.404 1.667 1.00 0.00 O ATOM 3331 O5* T B 8 -0.068 20.014 2.287 1.00 0.00 O ATOM 3332 C5* T B 8 -1.263 19.448 2.814 1.00 0.00 C ATOM 3333 C4* T B 8 -0.930 18.458 3.903 1.00 0.00 C ATOM 3334 O4* T B 8 -0.125 17.397 3.339 1.00 0.00 O ATOM 3335 C3* T B 8 -0.131 19.065 5.054 1.00 0.00 C ATOM 3336 O3* T B 8 -0.917 19.125 6.248 1.00 0.00 O ATOM 3337 C2* T B 8 1.052 18.140 5.252 1.00 0.00 C ATOM 3338 C1* T B 8 1.113 17.269 4.012 1.00 0.00 C ATOM 3339 N1 T B 8 2.169 17.692 3.099 1.00 0.00 N ATOM 3340 C2 T B 8 3.122 16.798 2.671 1.00 0.00 C ATOM 3341 O2 T B 8 3.128 15.621 2.993 1.00 0.00 O ATOM 3342 N3 T B 8 4.075 17.337 1.845 1.00 0.00 N ATOM 3343 C4 T B 8 4.160 18.647 1.419 1.00 0.00 C ATOM 3344 O4 T B 8 5.085 18.995 0.689 1.00 0.00 O ATOM 3345 C5 T B 8 3.115 19.522 1.902 1.00 0.00 C ATOM 3346 C5M T B 8 3.123 20.959 1.486 1.00 0.00 C ATOM 3347 C6 T B 8 2.178 19.003 2.707 1.00 0.00 C ATOM 3348 1H5* T B 8 -1.808 18.938 2.030 1.00 0.00 H ATOM 3349 2H5* T B 8 -1.888 20.236 3.223 1.00 0.00 H ATOM 3350 H4* T B 8 -1.869 18.107 4.321 1.00 0.00 H ATOM 3351 H3* T B 8 0.189 20.070 4.804 1.00 0.00 H ATOM 3352 1H2* T B 8 1.961 18.711 5.391 1.00 0.00 H ATOM 3353 2H2* T B 8 0.927 17.537 6.131 1.00 0.00 H ATOM 3354 H1* T B 8 1.263 16.219 4.264 1.00 0.00 H ATOM 3355 H3 T B 8 4.794 16.707 1.517 1.00 0.00 H ATOM 3356 1H5M T B 8 2.833 21.584 2.329 1.00 0.00 H ATOM 3357 2H5M T B 8 4.123 21.235 1.156 1.00 0.00 H ATOM 3358 3H5M T B 8 2.417 21.102 0.666 1.00 0.00 H ATOM 3359 H6 T B 8 1.371 19.647 3.071 1.00 0.00 H ATOM 3360 P G B 9 -0.576 20.231 7.366 1.00 0.00 P ATOM 3361 O1P G B 9 0.337 21.215 6.733 1.00 0.00 O ATOM 3362 O2P G B 9 -0.156 19.538 8.610 1.00 0.00 O ATOM 3363 O5* G B 9 -1.967 20.958 7.638 1.00 0.00 O ATOM 3364 C5* G B 9 -2.774 20.604 8.761 1.00 0.00 C ATOM 3365 C4* G B 9 -3.881 19.672 8.330 1.00 0.00 C ATOM 3366 O4* G B 9 -4.892 20.441 7.636 1.00 0.00 O ATOM 3367 C3* G B 9 -3.437 18.573 7.361 1.00 0.00 C ATOM 3368 O3* G B 9 -3.612 17.282 7.960 1.00 0.00 O ATOM 3369 C2* G B 9 -4.350 18.737 6.158 1.00 0.00 C ATOM 3370 C1* G B 9 -4.775 20.186 6.257 1.00 0.00 C ATOM 3371 N9 G B 9 -3.846 21.167 5.706 1.00 0.00 N ATOM 3372 C8 G B 9 -2.604 20.926 5.186 1.00 0.00 C ATOM 3373 N7 G B 9 -1.997 22.006 4.773 1.00 0.00 N ATOM 3374 C5 G B 9 -2.903 23.025 5.034 1.00 0.00 C ATOM 3375 C6 G B 9 -2.810 24.422 4.800 1.00 0.00 C ATOM 3376 O6 G B 9 -1.876 25.058 4.298 1.00 0.00 O ATOM 3377 N1 G B 9 -3.958 25.088 5.216 1.00 0.00 N ATOM 3378 C2 G B 9 -5.056 24.488 5.784 1.00 0.00 C ATOM 3379 N2 G B 9 -6.068 25.301 6.120 1.00 0.00 N ATOM 3380 N3 G B 9 -5.156 23.188 6.006 1.00 0.00 N ATOM 3381 C4 G B 9 -4.050 22.523 5.609 1.00 0.00 C ATOM 3382 1H5* G B 9 -3.211 21.501 9.197 1.00 0.00 H ATOM 3383 2H5* G B 9 -2.159 20.104 9.509 1.00 0.00 H ATOM 3384 H4* G B 9 -4.255 19.171 9.220 1.00 0.00 H ATOM 3385 H3* G B 9 -2.392 18.697 7.088 1.00 0.00 H ATOM 3386 H1* G B 9 -5.745 20.335 5.800 1.00 0.00 H ATOM 3387 H8 G B 9 -2.178 19.941 5.107 1.00 0.00 H ATOM 3388 H1 G B 9 -3.986 26.090 5.090 1.00 0.00 H ATOM 3389 1H2 G B 9 -6.902 24.916 6.540 1.00 0.00 H ATOM 3390 2H2 G B 9 -5.998 26.295 5.956 1.00 0.00 H ATOM 3391 1H2* G B 9 -3.826 18.520 5.230 1.00 0.00 H ATOM 3392 2H2* G B 9 -5.206 18.066 6.216 1.00 0.00 H ATOM 3393 P T B 10 -5.074 16.813 8.441 1.00 0.00 P ATOM 3394 O1P T B 10 -5.462 17.598 9.641 1.00 0.00 O ATOM 3395 O2P T B 10 -5.057 15.330 8.514 1.00 0.00 O ATOM 3396 O5* T B 10 -6.033 17.235 7.241 1.00 0.00 O ATOM 3397 C5* T B 10 -7.450 17.163 7.375 1.00 0.00 C ATOM 3398 C4* T B 10 -8.077 16.769 6.059 1.00 0.00 C ATOM 3399 O4* T B 10 -9.286 17.529 5.856 1.00 0.00 O ATOM 3400 C3* T B 10 -7.226 17.045 4.828 1.00 0.00 C ATOM 3401 O3* T B 10 -7.551 16.120 3.783 1.00 0.00 O ATOM 3402 C2* T B 10 -7.609 18.463 4.457 1.00 0.00 C ATOM 3403 C1* T B 10 -9.013 18.641 5.019 1.00 0.00 C ATOM 3404 N1 T B 10 -9.174 19.853 5.819 1.00 0.00 N ATOM 3405 C2 T B 10 -10.366 20.541 5.794 1.00 0.00 C ATOM 3406 O2 T B 10 -11.322 20.196 5.120 1.00 0.00 O ATOM 3407 N3 T B 10 -10.394 21.657 6.592 1.00 0.00 N ATOM 3408 C4 T B 10 -9.373 22.135 7.388 1.00 0.00 C ATOM 3409 O4 T B 10 -9.540 23.154 8.053 1.00 0.00 O ATOM 3410 C5 T B 10 -8.155 21.356 7.359 1.00 0.00 C ATOM 3411 C5M T B 10 -7.001 21.780 8.207 1.00 0.00 C ATOM 3412 C6 T B 10 -8.118 20.268 6.580 1.00 0.00 C ATOM 3413 1H5* T B 10 -7.840 18.136 7.678 1.00 0.00 H ATOM 3414 2H5* T B 10 -7.711 16.423 8.130 1.00 0.00 H ATOM 3415 H4* T B 10 -8.245 15.699 6.080 1.00 0.00 H ATOM 3416 H3* T B 10 -6.171 16.967 5.060 1.00 0.00 H ATOM 3417 1H2* T B 10 -6.906 19.180 4.870 1.00 0.00 H ATOM 3418 2H2* T B 10 -7.620 18.599 3.384 1.00 0.00 H ATOM 3419 H1* T B 10 -9.740 18.653 4.227 1.00 0.00 H ATOM 3420 H3 T B 10 -11.257 22.183 6.602 1.00 0.00 H ATOM 3421 1H5M T B 10 -7.219 22.744 8.665 1.00 0.00 H ATOM 3422 2H5M T B 10 -6.831 21.036 8.985 1.00 0.00 H ATOM 3423 3H5M T B 10 -6.109 21.866 7.586 1.00 0.00 H ATOM 3424 H6 T B 10 -7.203 19.678 6.541 1.00 0.00 H ATOM 3425 P G B 11 -7.477 16.590 2.249 1.00 0.00 P ATOM 3426 O1P G B 11 -7.583 15.388 1.384 1.00 0.00 O ATOM 3427 O2P G B 11 -6.305 17.492 2.112 1.00 0.00 O ATOM 3428 O5* G B 11 -8.795 17.464 2.054 1.00 0.00 O ATOM 3429 C5* G B 11 -10.058 16.843 1.815 1.00 0.00 C ATOM 3430 C4* G B 11 -10.447 15.979 2.992 1.00 0.00 C ATOM 3431 O4* G B 11 -11.039 16.805 4.013 1.00 0.00 O ATOM 3432 C3* G B 11 -11.495 14.915 2.689 1.00 0.00 C ATOM 3433 O3* G B 11 -10.869 13.682 2.324 1.00 0.00 O ATOM 3434 C2* G B 11 -12.253 14.768 3.996 1.00 0.00 C ATOM 3435 C1* G B 11 -11.890 16.003 4.813 1.00 0.00 C ATOM 3436 N9 G B 11 -13.045 16.808 5.188 1.00 0.00 N ATOM 3437 C8 G B 11 -14.307 16.701 4.670 1.00 0.00 C ATOM 3438 N7 G B 11 -15.155 17.542 5.194 1.00 0.00 N ATOM 3439 C5 G B 11 -14.401 18.254 6.118 1.00 0.00 C ATOM 3440 C6 G B 11 -14.774 19.304 6.996 1.00 0.00 C ATOM 3441 O6 G B 11 -15.883 19.831 7.140 1.00 0.00 O ATOM 3442 N1 G B 11 -13.695 19.740 7.759 1.00 0.00 N ATOM 3443 C2 G B 11 -12.422 19.231 7.688 1.00 0.00 C ATOM 3444 N2 G B 11 -11.516 19.791 8.505 1.00 0.00 N ATOM 3445 N3 G B 11 -12.061 18.252 6.875 1.00 0.00 N ATOM 3446 C4 G B 11 -13.094 17.814 6.124 1.00 0.00 C ATOM 3447 1H5* G B 11 -9.999 16.223 0.921 1.00 0.00 H ATOM 3448 2H5* G B 11 -10.819 17.609 1.670 1.00 0.00 H ATOM 3449 H4* G B 11 -9.555 15.454 3.329 1.00 0.00 H ATOM 3450 H3* G B 11 -12.153 15.231 1.886 1.00 0.00 H ATOM 3451 H1* G B 11 -11.349 15.726 5.714 1.00 0.00 H ATOM 3452 H8 G B 11 -14.565 15.990 3.901 1.00 0.00 H ATOM 3453 H1 G B 11 -13.858 20.486 8.419 1.00 0.00 H ATOM 3454 1H2 G B 11 -10.561 19.462 8.500 1.00 0.00 H ATOM 3455 2H2 G B 11 -11.786 20.542 9.124 1.00 0.00 H ATOM 3456 H3T G B 11 -11.331 12.978 2.785 1.00 0.00 H ATOM 3457 1H2* G B 11 -13.321 14.694 3.818 1.00 0.00 H ATOM 3458 2H2* G B 11 -11.952 13.872 4.531 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 8 ATOM 1 N LYS A 5 15.762 -17.089 -8.648 1.00 0.00 N ATOM 2 CA LYS A 5 15.897 -15.627 -8.910 1.00 0.00 C ATOM 3 C LYS A 5 16.720 -14.965 -7.803 1.00 0.00 C ATOM 4 O LYS A 5 16.799 -15.456 -6.694 1.00 0.00 O ATOM 5 CB LYS A 5 14.467 -15.086 -8.902 1.00 0.00 C ATOM 6 CG LYS A 5 13.849 -15.242 -10.293 1.00 0.00 C ATOM 7 CD LYS A 5 13.888 -13.897 -11.022 1.00 0.00 C ATOM 8 CE LYS A 5 12.775 -12.992 -10.490 1.00 0.00 C ATOM 9 NZ LYS A 5 11.510 -13.629 -10.949 1.00 0.00 N ATOM 10 H LYS A 5 15.256 -17.403 -7.871 1.00 0.00 H ATOM 11 HA LYS A 5 16.352 -15.456 -9.872 1.00 0.00 H ATOM 12 1HB LYS A 5 13.879 -15.635 -8.183 1.00 0.00 H ATOM 13 2HB LYS A 5 14.480 -14.040 -8.634 1.00 0.00 H ATOM 14 1HG LYS A 5 14.408 -15.976 -10.857 1.00 0.00 H ATOM 15 2HG LYS A 5 12.824 -15.567 -10.197 1.00 0.00 H ATOM 16 1HD LYS A 5 14.846 -13.427 -10.856 1.00 0.00 H ATOM 17 2HD LYS A 5 13.744 -14.056 -12.081 1.00 0.00 H ATOM 18 1HE LYS A 5 12.809 -12.952 -9.409 1.00 0.00 H ATOM 19 2HE LYS A 5 12.862 -12.001 -10.907 1.00 0.00 H ATOM 20 1HZ LYS A 5 11.695 -14.192 -11.802 1.00 0.00 H ATOM 21 2HZ LYS A 5 10.808 -12.890 -11.163 1.00 0.00 H ATOM 22 3HZ LYS A 5 11.141 -14.248 -10.199 1.00 0.00 H ATOM 23 N MET A 6 17.330 -13.848 -8.090 1.00 0.00 N ATOM 24 CA MET A 6 18.141 -13.154 -7.051 1.00 0.00 C ATOM 25 C MET A 6 17.272 -12.854 -5.826 1.00 0.00 C ATOM 26 O MET A 6 16.089 -13.126 -5.813 1.00 0.00 O ATOM 27 CB MET A 6 18.609 -11.858 -7.712 1.00 0.00 C ATOM 28 CG MET A 6 19.516 -12.193 -8.897 1.00 0.00 C ATOM 29 SD MET A 6 19.590 -10.775 -10.019 1.00 0.00 S ATOM 30 CE MET A 6 20.901 -9.873 -9.159 1.00 0.00 C ATOM 31 H MET A 6 17.252 -13.464 -8.989 1.00 0.00 H ATOM 32 HA MET A 6 18.992 -13.755 -6.773 1.00 0.00 H ATOM 33 1HB MET A 6 17.752 -11.299 -8.059 1.00 0.00 H ATOM 34 2HB MET A 6 19.160 -11.267 -6.996 1.00 0.00 H ATOM 35 1HG MET A 6 20.509 -12.420 -8.537 1.00 0.00 H ATOM 36 2HG MET A 6 19.118 -13.048 -9.424 1.00 0.00 H ATOM 37 1HE MET A 6 20.521 -9.500 -8.217 1.00 0.00 H ATOM 38 2HE MET A 6 21.227 -9.044 -9.765 1.00 0.00 H ATOM 39 3HE MET A 6 21.735 -10.536 -8.978 1.00 0.00 H ATOM 40 N ALA A 7 17.849 -12.300 -4.795 1.00 0.00 N ATOM 41 CA ALA A 7 17.048 -11.994 -3.575 1.00 0.00 C ATOM 42 C ALA A 7 16.400 -13.273 -3.043 1.00 0.00 C ATOM 43 O ALA A 7 15.511 -13.827 -3.655 1.00 0.00 O ATOM 44 CB ALA A 7 15.978 -11.005 -4.038 1.00 0.00 C ATOM 45 H ALA A 7 18.806 -12.091 -4.820 1.00 0.00 H ATOM 46 HA ALA A 7 17.669 -11.541 -2.819 1.00 0.00 H ATOM 47 1HB ALA A 7 15.042 -11.527 -4.180 1.00 0.00 H ATOM 48 2HB ALA A 7 16.283 -10.552 -4.970 1.00 0.00 H ATOM 49 3HB ALA A 7 15.850 -10.238 -3.289 1.00 0.00 H ATOM 50 N ARG A 8 16.840 -13.747 -1.909 1.00 0.00 N ATOM 51 CA ARG A 8 16.247 -14.991 -1.342 1.00 0.00 C ATOM 52 C ARG A 8 14.721 -14.892 -1.320 1.00 0.00 C ATOM 53 O ARG A 8 14.060 -15.062 -2.325 1.00 0.00 O ATOM 54 CB ARG A 8 16.814 -15.091 0.075 1.00 0.00 C ATOM 55 CG ARG A 8 18.207 -15.719 0.028 1.00 0.00 C ATOM 56 CD ARG A 8 19.229 -14.659 -0.383 1.00 0.00 C ATOM 57 NE ARG A 8 20.513 -15.112 0.220 1.00 0.00 N ATOM 58 CZ ARG A 8 21.595 -15.160 -0.507 1.00 0.00 C ATOM 59 NH1 ARG A 8 21.860 -16.225 -1.212 1.00 0.00 N ATOM 60 NH2 ARG A 8 22.410 -14.142 -0.529 1.00 0.00 N ATOM 61 H ARG A 8 17.562 -13.285 -1.431 1.00 0.00 H ATOM 62 HA ARG A 8 16.550 -15.845 -1.912 1.00 0.00 H ATOM 63 1HB ARG A 8 16.878 -14.104 0.508 1.00 0.00 H ATOM 64 2HB ARG A 8 16.165 -15.708 0.679 1.00 0.00 H ATOM 65 1HG ARG A 8 18.460 -16.106 1.004 1.00 0.00 H ATOM 66 2HG ARG A 8 18.217 -16.524 -0.691 1.00 0.00 H ATOM 67 1HD ARG A 8 19.311 -14.615 -1.461 1.00 0.00 H ATOM 68 2HD ARG A 8 18.954 -13.695 0.015 1.00 0.00 H ATOM 69 HE ARG A 8 20.545 -15.374 1.164 1.00 0.00 H ATOM 70 1HH1 ARG A 8 21.233 -17.005 -1.195 1.00 0.00 H ATOM 71 2HH1 ARG A 8 22.690 -16.264 -1.769 1.00 0.00 H ATOM 72 1HH2 ARG A 8 22.205 -13.325 0.012 1.00 0.00 H ATOM 73 2HH2 ARG A 8 23.240 -14.178 -1.085 1.00 0.00 H ATOM 74 N LYS A 9 14.155 -14.629 -0.181 1.00 0.00 N ATOM 75 CA LYS A 9 12.673 -14.526 -0.084 1.00 0.00 C ATOM 76 C LYS A 9 12.264 -13.165 0.491 1.00 0.00 C ATOM 77 O LYS A 9 12.934 -12.171 0.293 1.00 0.00 O ATOM 78 CB LYS A 9 12.275 -15.647 0.857 1.00 0.00 C ATOM 79 CG LYS A 9 12.980 -15.437 2.181 1.00 0.00 C ATOM 80 CD LYS A 9 11.937 -15.230 3.271 1.00 0.00 C ATOM 81 CE LYS A 9 12.553 -15.540 4.637 1.00 0.00 C ATOM 82 NZ LYS A 9 12.097 -16.922 4.954 1.00 0.00 N ATOM 83 H LYS A 9 14.704 -14.505 0.614 1.00 0.00 H ATOM 84 HA LYS A 9 12.222 -14.685 -1.037 1.00 0.00 H ATOM 85 1HB LYS A 9 11.205 -15.639 1.005 1.00 0.00 H ATOM 86 2HB LYS A 9 12.576 -16.595 0.438 1.00 0.00 H ATOM 87 1HG LYS A 9 13.576 -16.300 2.399 1.00 0.00 H ATOM 88 2HG LYS A 9 13.613 -14.564 2.121 1.00 0.00 H ATOM 89 1HD LYS A 9 11.598 -14.204 3.248 1.00 0.00 H ATOM 90 2HD LYS A 9 11.102 -15.889 3.093 1.00 0.00 H ATOM 91 1HE LYS A 9 13.632 -15.499 4.581 1.00 0.00 H ATOM 92 2HE LYS A 9 12.187 -14.850 5.381 1.00 0.00 H ATOM 93 1HZ LYS A 9 12.734 -17.609 4.503 1.00 0.00 H ATOM 94 2HZ LYS A 9 11.129 -17.057 4.598 1.00 0.00 H ATOM 95 3HZ LYS A 9 12.113 -17.064 5.984 1.00 0.00 H ATOM 96 N ASP A 10 11.170 -13.113 1.204 1.00 0.00 N ATOM 97 CA ASP A 10 10.718 -11.820 1.792 1.00 0.00 C ATOM 98 C ASP A 10 9.686 -12.081 2.893 1.00 0.00 C ATOM 99 O ASP A 10 8.638 -12.641 2.637 1.00 0.00 O ATOM 100 CB ASP A 10 10.082 -11.057 0.631 1.00 0.00 C ATOM 101 CG ASP A 10 9.078 -11.962 -0.083 1.00 0.00 C ATOM 102 OD1 ASP A 10 7.947 -12.030 0.367 1.00 0.00 O ATOM 103 OD2 ASP A 10 9.458 -12.575 -1.068 1.00 0.00 O ATOM 104 H ASP A 10 10.644 -13.925 1.352 1.00 0.00 H ATOM 105 HA ASP A 10 11.559 -11.267 2.181 1.00 0.00 H ATOM 106 1HB ASP A 10 9.574 -10.182 1.012 1.00 0.00 H ATOM 107 2HB ASP A 10 10.849 -10.754 -0.064 1.00 0.00 H ATOM 108 N PRO A 11 10.020 -11.669 4.086 1.00 0.00 N ATOM 109 CA PRO A 11 9.108 -11.868 5.238 1.00 0.00 C ATOM 110 C PRO A 11 7.931 -10.896 5.157 1.00 0.00 C ATOM 111 O PRO A 11 7.757 -10.196 4.180 1.00 0.00 O ATOM 112 CB PRO A 11 9.984 -11.561 6.448 1.00 0.00 C ATOM 113 CG PRO A 11 11.056 -10.654 5.930 1.00 0.00 C ATOM 114 CD PRO A 11 11.257 -10.984 4.473 1.00 0.00 C ATOM 115 HA PRO A 11 8.761 -12.889 5.280 1.00 0.00 H ATOM 116 1HB PRO A 11 9.404 -11.062 7.212 1.00 0.00 H ATOM 117 2HB PRO A 11 10.422 -12.467 6.836 1.00 0.00 H ATOM 118 1HG PRO A 11 10.747 -9.624 6.037 1.00 0.00 H ATOM 119 2HG PRO A 11 11.974 -10.822 6.471 1.00 0.00 H ATOM 120 1HD PRO A 11 11.389 -10.077 3.896 1.00 0.00 H ATOM 121 2HD PRO A 11 12.102 -11.641 4.345 1.00 0.00 H ATOM 122 N THR A 12 7.124 -10.843 6.177 1.00 0.00 N ATOM 123 CA THR A 12 5.962 -9.911 6.156 1.00 0.00 C ATOM 124 C THR A 12 5.960 -9.056 7.422 1.00 0.00 C ATOM 125 O THR A 12 6.041 -9.562 8.523 1.00 0.00 O ATOM 126 CB THR A 12 4.725 -10.809 6.119 1.00 0.00 C ATOM 127 OG1 THR A 12 5.105 -12.128 5.755 1.00 0.00 O ATOM 128 CG2 THR A 12 3.723 -10.266 5.100 1.00 0.00 C ATOM 129 H THR A 12 7.281 -11.413 6.958 1.00 0.00 H ATOM 130 HA THR A 12 5.992 -9.288 5.278 1.00 0.00 H ATOM 131 HB THR A 12 4.263 -10.822 7.095 1.00 0.00 H ATOM 132 HG1 THR A 12 5.014 -12.211 4.804 1.00 0.00 H ATOM 133 1HG2 THR A 12 2.768 -10.110 5.579 1.00 0.00 H ATOM 134 2HG2 THR A 12 3.610 -10.976 4.293 1.00 0.00 H ATOM 135 3HG2 THR A 12 4.084 -9.328 4.704 1.00 0.00 H ATOM 136 N ILE A 13 5.856 -7.767 7.278 1.00 0.00 N ATOM 137 CA ILE A 13 5.835 -6.893 8.479 1.00 0.00 C ATOM 138 C ILE A 13 4.723 -5.859 8.345 1.00 0.00 C ATOM 139 O ILE A 13 3.835 -5.991 7.524 1.00 0.00 O ATOM 140 CB ILE A 13 7.207 -6.213 8.539 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.609 -5.677 7.158 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.257 -7.224 9.003 1.00 0.00 C ATOM 143 CD1 ILE A 13 6.973 -4.307 6.926 1.00 0.00 C ATOM 144 H ILE A 13 5.778 -7.374 6.383 1.00 0.00 H ATOM 145 HA ILE A 13 5.684 -7.487 9.367 1.00 0.00 H ATOM 146 HB ILE A 13 7.162 -5.396 9.246 1.00 0.00 H ATOM 147 1HG1 ILE A 13 8.684 -5.584 7.112 1.00 0.00 H ATOM 148 2HG1 ILE A 13 7.279 -6.359 6.392 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.394 -7.977 8.241 1.00 0.00 H ATOM 150 2HG2 ILE A 13 7.926 -7.694 9.917 1.00 0.00 H ATOM 151 3HG2 ILE A 13 9.194 -6.716 9.178 1.00 0.00 H ATOM 152 1HD1 ILE A 13 6.567 -4.263 5.927 1.00 0.00 H ATOM 153 2HD1 ILE A 13 7.724 -3.538 7.041 1.00 0.00 H ATOM 154 3HD1 ILE A 13 6.185 -4.147 7.643 1.00 0.00 H ATOM 155 N GLU A 14 4.755 -4.834 9.142 1.00 0.00 N ATOM 156 CA GLU A 14 3.693 -3.801 9.054 1.00 0.00 C ATOM 157 C GLU A 14 4.132 -2.552 9.805 1.00 0.00 C ATOM 158 O GLU A 14 5.223 -2.480 10.331 1.00 0.00 O ATOM 159 CB GLU A 14 2.476 -4.430 9.731 1.00 0.00 C ATOM 160 CG GLU A 14 1.332 -4.548 8.724 1.00 0.00 C ATOM 161 CD GLU A 14 0.433 -5.722 9.112 1.00 0.00 C ATOM 162 OE1 GLU A 14 0.015 -6.443 8.222 1.00 0.00 O ATOM 163 OE2 GLU A 14 0.177 -5.881 10.295 1.00 0.00 O ATOM 164 H GLU A 14 5.478 -4.740 9.799 1.00 0.00 H ATOM 165 HA GLU A 14 3.470 -3.570 8.026 1.00 0.00 H ATOM 166 1HB GLU A 14 2.736 -5.412 10.098 1.00 0.00 H ATOM 167 2HB GLU A 14 2.163 -3.807 10.556 1.00 0.00 H ATOM 168 1HG GLU A 14 0.754 -3.634 8.726 1.00 0.00 H ATOM 169 2HG GLU A 14 1.736 -4.718 7.737 1.00 0.00 H ATOM 170 N PHE A 15 3.286 -1.572 9.873 1.00 0.00 N ATOM 171 CA PHE A 15 3.655 -0.333 10.604 1.00 0.00 C ATOM 172 C PHE A 15 4.293 -0.702 11.948 1.00 0.00 C ATOM 173 O PHE A 15 5.037 0.066 12.524 1.00 0.00 O ATOM 174 CB PHE A 15 2.336 0.417 10.812 1.00 0.00 C ATOM 175 CG PHE A 15 1.571 0.473 9.509 1.00 0.00 C ATOM 176 CD1 PHE A 15 0.174 0.577 9.519 1.00 0.00 C ATOM 177 CD2 PHE A 15 2.259 0.416 8.290 1.00 0.00 C ATOM 178 CE1 PHE A 15 -0.532 0.623 8.312 1.00 0.00 C ATOM 179 CE2 PHE A 15 1.552 0.463 7.083 1.00 0.00 C ATOM 180 CZ PHE A 15 0.156 0.567 7.094 1.00 0.00 C ATOM 181 H PHE A 15 2.406 -1.657 9.453 1.00 0.00 H ATOM 182 HA PHE A 15 4.333 0.265 10.015 1.00 0.00 H ATOM 183 1HB PHE A 15 1.744 -0.096 11.555 1.00 0.00 H ATOM 184 2HB PHE A 15 2.544 1.419 11.146 1.00 0.00 H ATOM 185 HD1 PHE A 15 -0.358 0.620 10.459 1.00 0.00 H ATOM 186 HD2 PHE A 15 3.336 0.337 8.282 1.00 0.00 H ATOM 187 HE1 PHE A 15 -1.609 0.703 8.320 1.00 0.00 H ATOM 188 HE2 PHE A 15 2.082 0.418 6.144 1.00 0.00 H ATOM 189 HZ PHE A 15 -0.390 0.601 6.162 1.00 0.00 H ATOM 190 N CYS A 16 4.003 -1.874 12.454 1.00 0.00 N ATOM 191 CA CYS A 16 4.583 -2.289 13.764 1.00 0.00 C ATOM 192 C CYS A 16 5.690 -3.342 13.584 1.00 0.00 C ATOM 193 O CYS A 16 6.406 -3.651 14.515 1.00 0.00 O ATOM 194 CB CYS A 16 3.404 -2.884 14.533 1.00 0.00 C ATOM 195 SG CYS A 16 3.651 -2.631 16.308 1.00 0.00 S ATOM 196 H CYS A 16 3.395 -2.476 11.979 1.00 0.00 H ATOM 197 HA CYS A 16 4.966 -1.432 14.293 1.00 0.00 H ATOM 198 1HB CYS A 16 2.491 -2.397 14.224 1.00 0.00 H ATOM 199 2HB CYS A 16 3.336 -3.941 14.325 1.00 0.00 H ATOM 200 HG CYS A 16 4.595 -2.577 16.471 1.00 0.00 H ATOM 201 N GLN A 17 5.841 -3.905 12.411 1.00 0.00 N ATOM 202 CA GLN A 17 6.912 -4.938 12.229 1.00 0.00 C ATOM 203 C GLN A 17 7.958 -4.483 11.207 1.00 0.00 C ATOM 204 O GLN A 17 8.667 -5.289 10.639 1.00 0.00 O ATOM 205 CB GLN A 17 6.207 -6.215 11.753 1.00 0.00 C ATOM 206 CG GLN A 17 4.843 -6.355 12.441 1.00 0.00 C ATOM 207 CD GLN A 17 5.046 -6.661 13.926 1.00 0.00 C ATOM 208 OE1 GLN A 17 5.996 -6.199 14.529 1.00 0.00 O ATOM 209 NE2 GLN A 17 4.189 -7.426 14.546 1.00 0.00 N ATOM 210 H GLN A 17 5.258 -3.658 11.663 1.00 0.00 H ATOM 211 HA GLN A 17 7.391 -5.129 13.165 1.00 0.00 H ATOM 212 1HB GLN A 17 6.071 -6.176 10.685 1.00 0.00 H ATOM 213 2HB GLN A 17 6.817 -7.070 12.002 1.00 0.00 H ATOM 214 1HG GLN A 17 4.287 -5.436 12.334 1.00 0.00 H ATOM 215 2HG GLN A 17 4.292 -7.164 11.982 1.00 0.00 H ATOM 216 1HE2 GLN A 17 3.424 -7.799 14.060 1.00 0.00 H ATOM 217 2HE2 GLN A 17 4.311 -7.629 15.497 1.00 0.00 H ATOM 218 N LEU A 18 8.064 -3.204 10.969 1.00 0.00 N ATOM 219 CA LEU A 18 9.057 -2.695 9.994 1.00 0.00 C ATOM 220 C LEU A 18 10.465 -3.201 10.291 1.00 0.00 C ATOM 221 O LEU A 18 10.666 -4.211 10.934 1.00 0.00 O ATOM 222 CB LEU A 18 8.989 -1.197 10.212 1.00 0.00 C ATOM 223 CG LEU A 18 8.183 -0.520 9.110 1.00 0.00 C ATOM 224 CD1 LEU A 18 9.105 -0.141 7.951 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.058 -1.427 8.588 1.00 0.00 C ATOM 226 H LEU A 18 7.487 -2.559 11.433 1.00 0.00 H ATOM 227 HA LEU A 18 8.768 -2.934 8.985 1.00 0.00 H ATOM 228 1HB LEU A 18 8.514 -1.003 11.163 1.00 0.00 H ATOM 229 2HB LEU A 18 9.983 -0.790 10.230 1.00 0.00 H ATOM 230 HG LEU A 18 7.757 0.363 9.525 1.00 0.00 H ATOM 231 1HD1 LEU A 18 8.975 -0.845 7.142 1.00 0.00 H ATOM 232 2HD1 LEU A 18 10.132 -0.163 8.286 1.00 0.00 H ATOM 233 3HD1 LEU A 18 8.859 0.853 7.606 1.00 0.00 H ATOM 234 1HD2 LEU A 18 6.131 -0.875 8.578 1.00 0.00 H ATOM 235 2HD2 LEU A 18 6.955 -2.292 9.225 1.00 0.00 H ATOM 236 3HD2 LEU A 18 7.292 -1.750 7.583 1.00 0.00 H ATOM 237 N GLY A 19 11.444 -2.485 9.822 1.00 0.00 N ATOM 238 CA GLY A 19 12.858 -2.907 10.069 1.00 0.00 C ATOM 239 C GLY A 19 13.865 -1.960 9.403 1.00 0.00 C ATOM 240 O GLY A 19 15.050 -2.035 9.661 1.00 0.00 O ATOM 241 H GLY A 19 11.239 -1.670 9.316 1.00 0.00 H ATOM 242 1HA GLY A 19 13.036 -2.906 11.125 1.00 0.00 H ATOM 243 2HA GLY A 19 13.002 -3.905 9.682 1.00 0.00 H ATOM 244 N LEU A 20 13.421 -1.079 8.555 1.00 0.00 N ATOM 245 CA LEU A 20 14.356 -0.139 7.886 1.00 0.00 C ATOM 246 C LEU A 20 15.307 0.489 8.899 1.00 0.00 C ATOM 247 O LEU A 20 15.256 0.227 10.083 1.00 0.00 O ATOM 248 CB LEU A 20 13.437 0.943 7.316 1.00 0.00 C ATOM 249 CG LEU A 20 13.798 1.348 5.878 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.712 2.573 5.902 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.495 0.218 5.119 1.00 0.00 C ATOM 252 H LEU A 20 12.475 -1.030 8.349 1.00 0.00 H ATOM 253 HA LEU A 20 14.900 -0.635 7.110 1.00 0.00 H ATOM 254 1HB LEU A 20 12.425 0.582 7.328 1.00 0.00 H ATOM 255 2HB LEU A 20 13.504 1.816 7.947 1.00 0.00 H ATOM 256 HG LEU A 20 12.886 1.602 5.370 1.00 0.00 H ATOM 257 1HD1 LEU A 20 14.428 3.249 5.109 1.00 0.00 H ATOM 258 2HD1 LEU A 20 15.736 2.261 5.757 1.00 0.00 H ATOM 259 3HD1 LEU A 20 14.619 3.076 6.854 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.415 0.399 4.059 1.00 0.00 H ATOM 261 2HD2 LEU A 20 14.024 -0.723 5.358 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.538 0.186 5.399 1.00 0.00 H ATOM 263 N ASP A 21 16.155 1.344 8.423 1.00 0.00 N ATOM 264 CA ASP A 21 17.115 2.043 9.316 1.00 0.00 C ATOM 265 C ASP A 21 17.725 3.218 8.555 1.00 0.00 C ATOM 266 O ASP A 21 17.590 3.322 7.353 1.00 0.00 O ATOM 267 CB ASP A 21 18.182 1.007 9.676 1.00 0.00 C ATOM 268 CG ASP A 21 18.289 0.893 11.197 1.00 0.00 C ATOM 269 OD1 ASP A 21 18.932 -0.036 11.657 1.00 0.00 O ATOM 270 OD2 ASP A 21 17.728 1.736 11.877 1.00 0.00 O ATOM 271 H ASP A 21 16.147 1.543 7.463 1.00 0.00 H ATOM 272 HA ASP A 21 16.616 2.390 10.208 1.00 0.00 H ATOM 273 1HB ASP A 21 17.907 0.049 9.259 1.00 0.00 H ATOM 274 2HB ASP A 21 19.134 1.319 9.272 1.00 0.00 H ATOM 275 N THR A 22 18.377 4.108 9.237 1.00 0.00 N ATOM 276 CA THR A 22 18.974 5.282 8.541 1.00 0.00 C ATOM 277 C THR A 22 19.634 4.873 7.230 1.00 0.00 C ATOM 278 O THR A 22 19.054 4.964 6.166 1.00 0.00 O ATOM 279 CB THR A 22 20.009 5.841 9.521 1.00 0.00 C ATOM 280 OG1 THR A 22 19.345 6.313 10.685 1.00 0.00 O ATOM 281 CG2 THR A 22 20.768 6.993 8.861 1.00 0.00 C ATOM 282 H THR A 22 18.466 4.016 10.208 1.00 0.00 H ATOM 283 HA THR A 22 18.230 6.011 8.349 1.00 0.00 H ATOM 284 HB THR A 22 20.705 5.065 9.795 1.00 0.00 H ATOM 285 HG1 THR A 22 19.015 7.195 10.501 1.00 0.00 H ATOM 286 1HG2 THR A 22 21.323 6.620 8.014 1.00 0.00 H ATOM 287 2HG2 THR A 22 21.449 7.430 9.575 1.00 0.00 H ATOM 288 3HG2 THR A 22 20.064 7.743 8.530 1.00 0.00 H ATOM 289 N PHE A 23 20.845 4.442 7.309 1.00 0.00 N ATOM 290 CA PHE A 23 21.596 4.033 6.087 1.00 0.00 C ATOM 291 C PHE A 23 20.989 2.785 5.456 1.00 0.00 C ATOM 292 O PHE A 23 21.420 2.327 4.417 1.00 0.00 O ATOM 293 CB PHE A 23 22.986 3.717 6.607 1.00 0.00 C ATOM 294 CG PHE A 23 24.028 4.163 5.610 1.00 0.00 C ATOM 295 CD1 PHE A 23 24.655 3.222 4.785 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.375 5.517 5.517 1.00 0.00 C ATOM 297 CE1 PHE A 23 25.629 3.634 3.867 1.00 0.00 C ATOM 298 CE2 PHE A 23 25.347 5.929 4.599 1.00 0.00 C ATOM 299 CZ PHE A 23 25.975 4.987 3.774 1.00 0.00 C ATOM 300 H PHE A 23 21.274 4.398 8.182 1.00 0.00 H ATOM 301 HA PHE A 23 21.635 4.835 5.379 1.00 0.00 H ATOM 302 1HB PHE A 23 23.139 4.228 7.545 1.00 0.00 H ATOM 303 2HB PHE A 23 23.064 2.651 6.763 1.00 0.00 H ATOM 304 HD1 PHE A 23 24.387 2.179 4.855 1.00 0.00 H ATOM 305 HD2 PHE A 23 23.890 6.244 6.153 1.00 0.00 H ATOM 306 HE1 PHE A 23 26.112 2.908 3.230 1.00 0.00 H ATOM 307 HE2 PHE A 23 25.614 6.973 4.528 1.00 0.00 H ATOM 308 HZ PHE A 23 26.726 5.305 3.066 1.00 0.00 H ATOM 309 N GLU A 24 20.013 2.222 6.086 1.00 0.00 N ATOM 310 CA GLU A 24 19.394 1.000 5.552 1.00 0.00 C ATOM 311 C GLU A 24 18.698 1.251 4.233 1.00 0.00 C ATOM 312 O GLU A 24 18.995 2.176 3.506 1.00 0.00 O ATOM 313 CB GLU A 24 18.361 0.600 6.598 1.00 0.00 C ATOM 314 CG GLU A 24 18.669 -0.811 7.081 1.00 0.00 C ATOM 315 CD GLU A 24 18.681 -1.794 5.910 1.00 0.00 C ATOM 316 OE1 GLU A 24 19.734 -1.965 5.316 1.00 0.00 O ATOM 317 OE2 GLU A 24 17.639 -2.362 5.626 1.00 0.00 O ATOM 318 H GLU A 24 19.697 2.592 6.920 1.00 0.00 H ATOM 319 HA GLU A 24 20.127 0.217 5.450 1.00 0.00 H ATOM 320 1HB GLU A 24 18.410 1.289 7.424 1.00 0.00 H ATOM 321 2HB GLU A 24 17.370 0.628 6.168 1.00 0.00 H ATOM 322 1HG GLU A 24 19.632 -0.805 7.535 1.00 0.00 H ATOM 323 2HG GLU A 24 17.927 -1.116 7.799 1.00 0.00 H ATOM 324 N THR A 25 17.764 0.389 3.971 1.00 0.00 N ATOM 325 CA THR A 25 16.921 0.411 2.723 1.00 0.00 C ATOM 326 C THR A 25 16.690 -1.033 2.258 1.00 0.00 C ATOM 327 O THR A 25 17.612 -1.708 1.845 1.00 0.00 O ATOM 328 CB THR A 25 17.714 1.177 1.657 1.00 0.00 C ATOM 329 OG1 THR A 25 17.478 2.570 1.804 1.00 0.00 O ATOM 330 CG2 THR A 25 17.282 0.736 0.252 1.00 0.00 C ATOM 331 H THR A 25 17.616 -0.305 4.638 1.00 0.00 H ATOM 332 HA THR A 25 15.978 0.900 2.913 1.00 0.00 H ATOM 333 HB THR A 25 18.764 0.972 1.789 1.00 0.00 H ATOM 334 HG1 THR A 25 18.329 3.015 1.815 1.00 0.00 H ATOM 335 1HG2 THR A 25 16.218 0.889 0.136 1.00 0.00 H ATOM 336 2HG2 THR A 25 17.509 -0.312 0.119 1.00 0.00 H ATOM 337 3HG2 THR A 25 17.813 1.315 -0.488 1.00 0.00 H ATOM 338 N LYS A 26 15.481 -1.513 2.312 1.00 0.00 N ATOM 339 CA LYS A 26 15.235 -2.911 1.858 1.00 0.00 C ATOM 340 C LYS A 26 13.876 -3.042 1.193 1.00 0.00 C ATOM 341 O LYS A 26 13.238 -2.076 0.825 1.00 0.00 O ATOM 342 CB LYS A 26 15.255 -3.770 3.117 1.00 0.00 C ATOM 343 CG LYS A 26 14.115 -3.341 4.039 1.00 0.00 C ATOM 344 CD LYS A 26 14.309 -3.968 5.421 1.00 0.00 C ATOM 345 CE LYS A 26 14.981 -2.957 6.352 1.00 0.00 C ATOM 346 NZ LYS A 26 15.978 -3.751 7.122 1.00 0.00 N ATOM 347 H LYS A 26 14.742 -0.961 2.641 1.00 0.00 H ATOM 348 HA LYS A 26 16.013 -3.231 1.188 1.00 0.00 H ATOM 349 1HB LYS A 26 15.127 -4.807 2.843 1.00 0.00 H ATOM 350 2HB LYS A 26 16.191 -3.648 3.618 1.00 0.00 H ATOM 351 1HG LYS A 26 14.112 -2.266 4.125 1.00 0.00 H ATOM 352 2HG LYS A 26 13.173 -3.670 3.626 1.00 0.00 H ATOM 353 1HD LYS A 26 13.346 -4.247 5.826 1.00 0.00 H ATOM 354 2HD LYS A 26 14.932 -4.845 5.333 1.00 0.00 H ATOM 355 1HE LYS A 26 15.475 -2.186 5.776 1.00 0.00 H ATOM 356 2HE LYS A 26 14.258 -2.521 7.024 1.00 0.00 H ATOM 357 1HZ LYS A 26 16.896 -3.723 6.633 1.00 0.00 H ATOM 358 2HZ LYS A 26 15.653 -4.738 7.195 1.00 0.00 H ATOM 359 3HZ LYS A 26 16.083 -3.349 8.074 1.00 0.00 H ATOM 360 N TYR A 27 13.437 -4.253 1.055 1.00 0.00 N ATOM 361 CA TYR A 27 12.110 -4.517 0.431 1.00 0.00 C ATOM 362 C TYR A 27 11.264 -5.388 1.366 1.00 0.00 C ATOM 363 O TYR A 27 11.721 -6.398 1.862 1.00 0.00 O ATOM 364 CB TYR A 27 12.421 -5.261 -0.870 1.00 0.00 C ATOM 365 CG TYR A 27 13.514 -4.541 -1.629 1.00 0.00 C ATOM 366 CD1 TYR A 27 14.745 -5.172 -1.851 1.00 0.00 C ATOM 367 CD2 TYR A 27 13.296 -3.246 -2.120 1.00 0.00 C ATOM 368 CE1 TYR A 27 15.756 -4.509 -2.561 1.00 0.00 C ATOM 369 CE2 TYR A 27 14.308 -2.585 -2.829 1.00 0.00 C ATOM 370 CZ TYR A 27 15.537 -3.217 -3.049 1.00 0.00 C ATOM 371 OH TYR A 27 16.533 -2.566 -3.749 1.00 0.00 O ATOM 372 H TYR A 27 13.985 -4.997 1.387 1.00 0.00 H ATOM 373 HA TYR A 27 11.604 -3.590 0.216 1.00 0.00 H ATOM 374 1HB TYR A 27 12.747 -6.265 -0.639 1.00 0.00 H ATOM 375 2HB TYR A 27 11.531 -5.305 -1.479 1.00 0.00 H ATOM 376 HD1 TYR A 27 14.915 -6.170 -1.474 1.00 0.00 H ATOM 377 HD2 TYR A 27 12.348 -2.757 -1.951 1.00 0.00 H ATOM 378 HE1 TYR A 27 16.705 -4.996 -2.734 1.00 0.00 H ATOM 379 HE2 TYR A 27 14.143 -1.588 -3.207 1.00 0.00 H ATOM 380 HH TYR A 27 17.379 -2.910 -3.450 1.00 0.00 H ATOM 381 N ILE A 28 10.036 -5.016 1.613 1.00 0.00 N ATOM 382 CA ILE A 28 9.184 -5.842 2.518 1.00 0.00 C ATOM 383 C ILE A 28 7.719 -5.799 2.075 1.00 0.00 C ATOM 384 O ILE A 28 7.306 -4.924 1.339 1.00 0.00 O ATOM 385 CB ILE A 28 9.348 -5.213 3.900 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.969 -3.733 3.834 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.804 -5.346 4.352 1.00 0.00 C ATOM 388 CD1 ILE A 28 9.206 -3.086 5.199 1.00 0.00 C ATOM 389 H ILE A 28 9.678 -4.199 1.207 1.00 0.00 H ATOM 390 HA ILE A 28 9.540 -6.862 2.537 1.00 0.00 H ATOM 391 HB ILE A 28 8.705 -5.720 4.605 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.574 -3.239 3.089 1.00 0.00 H ATOM 393 2HG1 ILE A 28 7.925 -3.641 3.570 1.00 0.00 H ATOM 394 1HG2 ILE A 28 11.097 -6.386 4.323 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.903 -4.973 5.361 1.00 0.00 H ATOM 396 3HG2 ILE A 28 11.442 -4.775 3.693 1.00 0.00 H ATOM 397 1HD1 ILE A 28 8.411 -2.385 5.408 1.00 0.00 H ATOM 398 2HD1 ILE A 28 10.152 -2.567 5.192 1.00 0.00 H ATOM 399 3HD1 ILE A 28 9.221 -3.851 5.961 1.00 0.00 H ATOM 400 N THR A 29 6.931 -6.740 2.519 1.00 0.00 N ATOM 401 CA THR A 29 5.491 -6.763 2.127 1.00 0.00 C ATOM 402 C THR A 29 4.623 -6.186 3.247 1.00 0.00 C ATOM 403 O THR A 29 4.641 -6.659 4.366 1.00 0.00 O ATOM 404 CB THR A 29 5.167 -8.242 1.914 1.00 0.00 C ATOM 405 OG1 THR A 29 6.076 -8.791 0.971 1.00 0.00 O ATOM 406 CG2 THR A 29 3.739 -8.383 1.388 1.00 0.00 C ATOM 407 H THR A 29 7.286 -7.436 3.110 1.00 0.00 H ATOM 408 HA THR A 29 5.338 -6.218 1.210 1.00 0.00 H ATOM 409 HB THR A 29 5.257 -8.768 2.853 1.00 0.00 H ATOM 410 HG1 THR A 29 5.878 -8.409 0.112 1.00 0.00 H ATOM 411 1HG2 THR A 29 3.178 -7.489 1.621 1.00 0.00 H ATOM 412 2HG2 THR A 29 3.266 -9.236 1.854 1.00 0.00 H ATOM 413 3HG2 THR A 29 3.761 -8.524 0.318 1.00 0.00 H ATOM 414 N MET A 30 3.859 -5.170 2.954 1.00 0.00 N ATOM 415 CA MET A 30 2.987 -4.570 4.002 1.00 0.00 C ATOM 416 C MET A 30 1.526 -4.608 3.550 1.00 0.00 C ATOM 417 O MET A 30 1.210 -4.306 2.417 1.00 0.00 O ATOM 418 CB MET A 30 3.469 -3.125 4.132 1.00 0.00 C ATOM 419 CG MET A 30 4.855 -3.108 4.774 1.00 0.00 C ATOM 420 SD MET A 30 5.352 -1.397 5.090 1.00 0.00 S ATOM 421 CE MET A 30 4.355 -1.151 6.578 1.00 0.00 C ATOM 422 H MET A 30 3.854 -4.803 2.047 1.00 0.00 H ATOM 423 HA MET A 30 3.109 -5.088 4.940 1.00 0.00 H ATOM 424 1HB MET A 30 3.517 -2.672 3.153 1.00 0.00 H ATOM 425 2HB MET A 30 2.779 -2.571 4.753 1.00 0.00 H ATOM 426 1HG MET A 30 4.826 -3.651 5.706 1.00 0.00 H ATOM 427 2HG MET A 30 5.568 -3.572 4.109 1.00 0.00 H ATOM 428 1HE MET A 30 4.451 -2.016 7.221 1.00 0.00 H ATOM 429 2HE MET A 30 3.320 -1.024 6.303 1.00 0.00 H ATOM 430 3HE MET A 30 4.698 -0.269 7.099 1.00 0.00 H ATOM 431 N PHE A 31 0.634 -4.971 4.426 1.00 0.00 N ATOM 432 CA PHE A 31 -0.804 -5.019 4.040 1.00 0.00 C ATOM 433 C PHE A 31 -1.450 -3.658 4.314 1.00 0.00 C ATOM 434 O PHE A 31 -0.778 -2.704 4.652 1.00 0.00 O ATOM 435 CB PHE A 31 -1.420 -6.091 4.940 1.00 0.00 C ATOM 436 CG PHE A 31 -1.782 -7.304 4.117 1.00 0.00 C ATOM 437 CD1 PHE A 31 -0.790 -8.218 3.744 1.00 0.00 C ATOM 438 CD2 PHE A 31 -3.111 -7.516 3.730 1.00 0.00 C ATOM 439 CE1 PHE A 31 -1.127 -9.345 2.984 1.00 0.00 C ATOM 440 CE2 PHE A 31 -3.448 -8.642 2.970 1.00 0.00 C ATOM 441 CZ PHE A 31 -2.455 -9.557 2.596 1.00 0.00 C ATOM 442 H PHE A 31 0.907 -5.206 5.338 1.00 0.00 H ATOM 443 HA PHE A 31 -0.908 -5.295 3.000 1.00 0.00 H ATOM 444 1HB PHE A 31 -0.708 -6.373 5.702 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.310 -5.698 5.410 1.00 0.00 H ATOM 446 HD1 PHE A 31 0.234 -8.055 4.043 1.00 0.00 H ATOM 447 HD2 PHE A 31 -3.877 -6.810 4.019 1.00 0.00 H ATOM 448 HE1 PHE A 31 -0.362 -10.050 2.696 1.00 0.00 H ATOM 449 HE2 PHE A 31 -4.473 -8.806 2.671 1.00 0.00 H ATOM 450 HZ PHE A 31 -2.715 -10.426 2.010 1.00 0.00 H ATOM 451 N GLY A 32 -2.744 -3.558 4.183 1.00 0.00 N ATOM 452 CA GLY A 32 -3.409 -2.253 4.455 1.00 0.00 C ATOM 453 C GLY A 32 -4.666 -2.105 3.597 1.00 0.00 C ATOM 454 O GLY A 32 -4.866 -2.819 2.634 1.00 0.00 O ATOM 455 H GLY A 32 -3.275 -4.337 3.917 1.00 0.00 H ATOM 456 1HA GLY A 32 -3.680 -2.206 5.499 1.00 0.00 H ATOM 457 2HA GLY A 32 -2.726 -1.449 4.225 1.00 0.00 H ATOM 458 N MET A 33 -5.514 -1.174 3.943 1.00 0.00 N ATOM 459 CA MET A 33 -6.762 -0.957 3.156 1.00 0.00 C ATOM 460 C MET A 33 -6.648 0.346 2.357 1.00 0.00 C ATOM 461 O MET A 33 -6.430 1.406 2.910 1.00 0.00 O ATOM 462 CB MET A 33 -7.879 -0.870 4.213 1.00 0.00 C ATOM 463 CG MET A 33 -9.003 0.071 3.751 1.00 0.00 C ATOM 464 SD MET A 33 -10.148 0.369 5.121 1.00 0.00 S ATOM 465 CE MET A 33 -10.307 2.161 4.906 1.00 0.00 C ATOM 466 H MET A 33 -5.326 -0.612 4.724 1.00 0.00 H ATOM 467 HA MET A 33 -6.941 -1.792 2.496 1.00 0.00 H ATOM 468 1HB MET A 33 -8.288 -1.855 4.377 1.00 0.00 H ATOM 469 2HB MET A 33 -7.463 -0.500 5.138 1.00 0.00 H ATOM 470 1HG MET A 33 -8.579 1.011 3.432 1.00 0.00 H ATOM 471 2HG MET A 33 -9.536 -0.381 2.930 1.00 0.00 H ATOM 472 1HE MET A 33 -9.473 2.528 4.325 1.00 0.00 H ATOM 473 2HE MET A 33 -10.310 2.643 5.871 1.00 0.00 H ATOM 474 3HE MET A 33 -11.234 2.381 4.394 1.00 0.00 H ATOM 475 N LEU A 34 -6.798 0.278 1.064 1.00 0.00 N ATOM 476 CA LEU A 34 -6.706 1.513 0.243 1.00 0.00 C ATOM 477 C LEU A 34 -7.667 2.571 0.779 1.00 0.00 C ATOM 478 O LEU A 34 -8.827 2.304 1.023 1.00 0.00 O ATOM 479 CB LEU A 34 -7.113 1.088 -1.166 1.00 0.00 C ATOM 480 CG LEU A 34 -6.227 1.812 -2.171 1.00 0.00 C ATOM 481 CD1 LEU A 34 -5.959 0.901 -3.372 1.00 0.00 C ATOM 482 CD2 LEU A 34 -6.928 3.090 -2.643 1.00 0.00 C ATOM 483 H LEU A 34 -6.976 -0.581 0.635 1.00 0.00 H ATOM 484 HA LEU A 34 -5.695 1.891 0.237 1.00 0.00 H ATOM 485 1HB LEU A 34 -6.986 0.020 -1.271 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.146 1.350 -1.340 1.00 0.00 H ATOM 487 HG LEU A 34 -5.294 2.065 -1.694 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -5.663 1.502 -4.220 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -6.857 0.354 -3.616 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -5.168 0.207 -3.128 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -7.566 2.863 -3.483 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -6.188 3.818 -2.940 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -7.523 3.492 -1.837 1.00 0.00 H ATOM 494 N VAL A 35 -7.194 3.769 0.959 1.00 0.00 N ATOM 495 CA VAL A 35 -8.082 4.849 1.475 1.00 0.00 C ATOM 496 C VAL A 35 -8.248 5.933 0.416 1.00 0.00 C ATOM 497 O VAL A 35 -9.269 6.584 0.334 1.00 0.00 O ATOM 498 CB VAL A 35 -7.366 5.415 2.699 1.00 0.00 C ATOM 499 CG1 VAL A 35 -8.347 6.255 3.518 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.833 4.265 3.557 1.00 0.00 C ATOM 501 H VAL A 35 -6.256 3.963 0.750 1.00 0.00 H ATOM 502 HA VAL A 35 -9.042 4.447 1.760 1.00 0.00 H ATOM 503 HB VAL A 35 -6.542 6.036 2.377 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -9.352 5.891 3.364 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -8.286 7.289 3.203 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -8.094 6.185 4.567 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -7.662 3.733 4.000 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -6.201 4.662 4.337 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -6.260 3.590 2.938 1.00 0.00 H ATOM 510 N SER A 36 -7.247 6.139 -0.393 1.00 0.00 N ATOM 511 CA SER A 36 -7.358 7.193 -1.441 1.00 0.00 C ATOM 512 C SER A 36 -6.371 6.930 -2.579 1.00 0.00 C ATOM 513 O SER A 36 -5.398 6.220 -2.422 1.00 0.00 O ATOM 514 CB SER A 36 -7.011 8.498 -0.726 1.00 0.00 C ATOM 515 OG SER A 36 -6.337 8.203 0.491 1.00 0.00 O ATOM 516 H SER A 36 -6.426 5.604 -0.309 1.00 0.00 H ATOM 517 HA SER A 36 -8.365 7.240 -1.819 1.00 0.00 H ATOM 518 1HB SER A 36 -6.366 9.092 -1.352 1.00 0.00 H ATOM 519 2HB SER A 36 -7.919 9.049 -0.523 1.00 0.00 H ATOM 520 HG SER A 36 -5.690 7.516 0.315 1.00 0.00 H ATOM 521 N CYS A 37 -6.619 7.504 -3.722 1.00 0.00 N ATOM 522 CA CYS A 37 -5.703 7.303 -4.878 1.00 0.00 C ATOM 523 C CYS A 37 -5.739 8.535 -5.782 1.00 0.00 C ATOM 524 O CYS A 37 -6.787 8.954 -6.233 1.00 0.00 O ATOM 525 CB CYS A 37 -6.247 6.078 -5.613 1.00 0.00 C ATOM 526 SG CYS A 37 -7.890 6.448 -6.278 1.00 0.00 S ATOM 527 H CYS A 37 -7.409 8.075 -3.819 1.00 0.00 H ATOM 528 HA CYS A 37 -4.698 7.113 -4.535 1.00 0.00 H ATOM 529 1HB CYS A 37 -5.583 5.822 -6.424 1.00 0.00 H ATOM 530 2HB CYS A 37 -6.316 5.246 -4.927 1.00 0.00 H ATOM 531 HG CYS A 37 -8.309 5.617 -6.512 1.00 0.00 H ATOM 532 N SER A 38 -4.607 9.121 -6.048 1.00 0.00 N ATOM 533 CA SER A 38 -4.588 10.330 -6.920 1.00 0.00 C ATOM 534 C SER A 38 -3.703 10.089 -8.144 1.00 0.00 C ATOM 535 O SER A 38 -2.622 9.547 -8.041 1.00 0.00 O ATOM 536 CB SER A 38 -4.007 11.439 -6.044 1.00 0.00 C ATOM 537 OG SER A 38 -3.375 12.405 -6.871 1.00 0.00 O ATOM 538 H SER A 38 -3.771 8.770 -5.671 1.00 0.00 H ATOM 539 HA SER A 38 -5.590 10.590 -7.224 1.00 0.00 H ATOM 540 1HB SER A 38 -4.798 11.912 -5.486 1.00 0.00 H ATOM 541 2HB SER A 38 -3.290 11.013 -5.356 1.00 0.00 H ATOM 542 HG SER A 38 -2.552 12.029 -7.192 1.00 0.00 H ATOM 543 N PHE A 39 -4.156 10.488 -9.301 1.00 0.00 N ATOM 544 CA PHE A 39 -3.342 10.282 -10.535 1.00 0.00 C ATOM 545 C PHE A 39 -2.655 11.589 -10.938 1.00 0.00 C ATOM 546 O PHE A 39 -2.123 11.713 -12.024 1.00 0.00 O ATOM 547 CB PHE A 39 -4.347 9.853 -11.602 1.00 0.00 C ATOM 548 CG PHE A 39 -4.000 8.468 -12.092 1.00 0.00 C ATOM 549 CD1 PHE A 39 -2.805 8.251 -12.790 1.00 0.00 C ATOM 550 CD2 PHE A 39 -4.871 7.399 -11.848 1.00 0.00 C ATOM 551 CE1 PHE A 39 -2.482 6.967 -13.244 1.00 0.00 C ATOM 552 CE2 PHE A 39 -4.548 6.115 -12.303 1.00 0.00 C ATOM 553 CZ PHE A 39 -3.353 5.898 -13.000 1.00 0.00 C ATOM 554 H PHE A 39 -5.032 10.923 -9.361 1.00 0.00 H ATOM 555 HA PHE A 39 -2.613 9.504 -10.380 1.00 0.00 H ATOM 556 1HB PHE A 39 -5.341 9.847 -11.178 1.00 0.00 H ATOM 557 2HB PHE A 39 -4.312 10.546 -12.429 1.00 0.00 H ATOM 558 HD1 PHE A 39 -2.132 9.075 -12.978 1.00 0.00 H ATOM 559 HD2 PHE A 39 -5.792 7.567 -11.309 1.00 0.00 H ATOM 560 HE1 PHE A 39 -1.561 6.800 -13.782 1.00 0.00 H ATOM 561 HE2 PHE A 39 -5.220 5.291 -12.115 1.00 0.00 H ATOM 562 HZ PHE A 39 -3.105 4.907 -13.351 1.00 0.00 H ATOM 563 N ASP A 40 -2.665 12.566 -10.073 1.00 0.00 N ATOM 564 CA ASP A 40 -2.016 13.864 -10.409 1.00 0.00 C ATOM 565 C ASP A 40 -0.492 13.743 -10.303 1.00 0.00 C ATOM 566 O ASP A 40 0.233 14.158 -11.186 1.00 0.00 O ATOM 567 CB ASP A 40 -2.552 14.853 -9.374 1.00 0.00 C ATOM 568 CG ASP A 40 -1.689 16.113 -9.376 1.00 0.00 C ATOM 569 OD1 ASP A 40 -0.668 16.109 -8.708 1.00 0.00 O ATOM 570 OD2 ASP A 40 -2.061 17.061 -10.048 1.00 0.00 O ATOM 571 H ASP A 40 -3.101 12.446 -9.204 1.00 0.00 H ATOM 572 HA ASP A 40 -2.299 14.180 -11.399 1.00 0.00 H ATOM 573 1HB ASP A 40 -3.571 15.112 -9.622 1.00 0.00 H ATOM 574 2HB ASP A 40 -2.523 14.399 -8.394 1.00 0.00 H ATOM 575 N LYS A 41 0.004 13.178 -9.235 1.00 0.00 N ATOM 576 CA LYS A 41 1.483 13.039 -9.095 1.00 0.00 C ATOM 577 C LYS A 41 2.077 12.500 -10.400 1.00 0.00 C ATOM 578 O LYS A 41 1.622 11.502 -10.924 1.00 0.00 O ATOM 579 CB LYS A 41 1.690 12.043 -7.953 1.00 0.00 C ATOM 580 CG LYS A 41 1.579 12.771 -6.610 1.00 0.00 C ATOM 581 CD LYS A 41 2.561 13.948 -6.577 1.00 0.00 C ATOM 582 CE LYS A 41 2.864 14.321 -5.122 1.00 0.00 C ATOM 583 NZ LYS A 41 1.631 14.998 -4.632 1.00 0.00 N ATOM 584 H LYS A 41 -0.592 12.847 -8.531 1.00 0.00 H ATOM 585 HA LYS A 41 1.926 13.988 -8.841 1.00 0.00 H ATOM 586 1HB LYS A 41 0.937 11.271 -8.008 1.00 0.00 H ATOM 587 2HB LYS A 41 2.670 11.598 -8.038 1.00 0.00 H ATOM 588 1HG LYS A 41 0.571 13.140 -6.483 1.00 0.00 H ATOM 589 2HG LYS A 41 1.816 12.088 -5.809 1.00 0.00 H ATOM 590 1HD LYS A 41 3.477 13.666 -7.076 1.00 0.00 H ATOM 591 2HD LYS A 41 2.124 14.797 -7.080 1.00 0.00 H ATOM 592 1HE LYS A 41 3.064 13.430 -4.541 1.00 0.00 H ATOM 593 2HE LYS A 41 3.703 14.999 -5.072 1.00 0.00 H ATOM 594 1HZ LYS A 41 1.761 15.279 -3.639 1.00 0.00 H ATOM 595 2HZ LYS A 41 0.825 14.345 -4.706 1.00 0.00 H ATOM 596 3HZ LYS A 41 1.448 15.844 -5.208 1.00 0.00 H ATOM 597 N PRO A 42 3.067 13.193 -10.889 1.00 0.00 N ATOM 598 CA PRO A 42 3.728 12.800 -12.160 1.00 0.00 C ATOM 599 C PRO A 42 4.581 11.538 -11.993 1.00 0.00 C ATOM 600 O PRO A 42 4.829 10.823 -12.944 1.00 0.00 O ATOM 601 CB PRO A 42 4.607 13.996 -12.491 1.00 0.00 C ATOM 602 CG PRO A 42 4.865 14.649 -11.179 1.00 0.00 C ATOM 603 CD PRO A 42 3.661 14.400 -10.314 1.00 0.00 C ATOM 604 HA PRO A 42 3.004 12.670 -12.933 1.00 0.00 H ATOM 605 1HB PRO A 42 5.535 13.667 -12.941 1.00 0.00 H ATOM 606 2HB PRO A 42 4.089 14.677 -13.147 1.00 0.00 H ATOM 607 1HG PRO A 42 5.739 14.213 -10.726 1.00 0.00 H ATOM 608 2HG PRO A 42 5.001 15.706 -11.316 1.00 0.00 H ATOM 609 1HD PRO A 42 3.959 14.231 -9.288 1.00 0.00 H ATOM 610 2HD PRO A 42 2.968 15.224 -10.381 1.00 0.00 H ATOM 611 N ALA A 43 5.052 11.263 -10.808 1.00 0.00 N ATOM 612 CA ALA A 43 5.907 10.052 -10.615 1.00 0.00 C ATOM 613 C ALA A 43 5.057 8.804 -10.384 1.00 0.00 C ATOM 614 O ALA A 43 5.562 7.702 -10.342 1.00 0.00 O ATOM 615 CB ALA A 43 6.763 10.357 -9.385 1.00 0.00 C ATOM 616 H ALA A 43 4.857 11.855 -10.051 1.00 0.00 H ATOM 617 HA ALA A 43 6.537 9.910 -11.470 1.00 0.00 H ATOM 618 1HB ALA A 43 6.278 9.964 -8.503 1.00 0.00 H ATOM 619 2HB ALA A 43 6.881 11.425 -9.284 1.00 0.00 H ATOM 620 3HB ALA A 43 7.733 9.895 -9.498 1.00 0.00 H ATOM 621 N PHE A 44 3.775 8.970 -10.240 1.00 0.00 N ATOM 622 CA PHE A 44 2.879 7.792 -10.013 1.00 0.00 C ATOM 623 C PHE A 44 1.496 8.259 -9.548 1.00 0.00 C ATOM 624 O PHE A 44 1.135 9.410 -9.693 1.00 0.00 O ATOM 625 CB PHE A 44 3.550 6.969 -8.904 1.00 0.00 C ATOM 626 CG PHE A 44 4.078 7.890 -7.818 1.00 0.00 C ATOM 627 CD1 PHE A 44 3.219 8.799 -7.181 1.00 0.00 C ATOM 628 CD2 PHE A 44 5.427 7.833 -7.443 1.00 0.00 C ATOM 629 CE1 PHE A 44 3.713 9.642 -6.177 1.00 0.00 C ATOM 630 CE2 PHE A 44 5.915 8.673 -6.444 1.00 0.00 C ATOM 631 CZ PHE A 44 5.061 9.580 -5.808 1.00 0.00 C ATOM 632 H PHE A 44 3.400 9.871 -10.287 1.00 0.00 H ATOM 633 HA PHE A 44 2.794 7.202 -10.912 1.00 0.00 H ATOM 634 1HB PHE A 44 2.827 6.292 -8.475 1.00 0.00 H ATOM 635 2HB PHE A 44 4.365 6.397 -9.321 1.00 0.00 H ATOM 636 HD1 PHE A 44 2.181 8.848 -7.458 1.00 0.00 H ATOM 637 HD2 PHE A 44 6.092 7.141 -7.921 1.00 0.00 H ATOM 638 HE1 PHE A 44 3.052 10.341 -5.687 1.00 0.00 H ATOM 639 HE2 PHE A 44 6.955 8.616 -6.162 1.00 0.00 H ATOM 640 HZ PHE A 44 5.440 10.230 -5.035 1.00 0.00 H ATOM 641 N ILE A 45 0.730 7.375 -8.969 1.00 0.00 N ATOM 642 CA ILE A 45 -0.615 7.766 -8.468 1.00 0.00 C ATOM 643 C ILE A 45 -0.600 7.790 -6.937 1.00 0.00 C ATOM 644 O ILE A 45 -0.593 6.757 -6.296 1.00 0.00 O ATOM 645 CB ILE A 45 -1.567 6.683 -8.974 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.546 6.657 -10.504 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.987 6.984 -8.490 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.582 5.570 -10.979 1.00 0.00 C ATOM 649 H ILE A 45 1.046 6.456 -8.847 1.00 0.00 H ATOM 650 HA ILE A 45 -0.900 8.728 -8.862 1.00 0.00 H ATOM 651 HB ILE A 45 -1.254 5.722 -8.591 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.540 6.445 -10.874 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.218 7.615 -10.877 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -2.948 7.371 -7.482 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -3.573 6.078 -8.505 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -3.440 7.719 -9.139 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -0.900 4.613 -10.592 1.00 0.00 H ATOM 658 2HD1 ILE A 45 0.412 5.792 -10.619 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -0.577 5.539 -12.059 1.00 0.00 H ATOM 660 N SER A 46 -0.581 8.958 -6.349 1.00 0.00 N ATOM 661 CA SER A 46 -0.553 9.053 -4.856 1.00 0.00 C ATOM 662 C SER A 46 -1.430 7.964 -4.232 1.00 0.00 C ATOM 663 O SER A 46 -2.641 8.041 -4.249 1.00 0.00 O ATOM 664 CB SER A 46 -1.114 10.438 -4.530 1.00 0.00 C ATOM 665 OG SER A 46 -1.172 11.216 -5.719 1.00 0.00 O ATOM 666 H SER A 46 -0.578 9.774 -6.891 1.00 0.00 H ATOM 667 HA SER A 46 0.460 8.974 -4.493 1.00 0.00 H ATOM 668 1HB SER A 46 -2.105 10.339 -4.122 1.00 0.00 H ATOM 669 2HB SER A 46 -0.476 10.921 -3.802 1.00 0.00 H ATOM 670 HG SER A 46 -1.677 12.010 -5.529 1.00 0.00 H ATOM 671 N PHE A 47 -0.823 6.946 -3.685 1.00 0.00 N ATOM 672 CA PHE A 47 -1.619 5.847 -3.067 1.00 0.00 C ATOM 673 C PHE A 47 -1.494 5.893 -1.540 1.00 0.00 C ATOM 674 O PHE A 47 -0.420 6.076 -1.001 1.00 0.00 O ATOM 675 CB PHE A 47 -0.999 4.559 -3.613 1.00 0.00 C ATOM 676 CG PHE A 47 -1.971 3.877 -4.545 1.00 0.00 C ATOM 677 CD1 PHE A 47 -2.778 4.638 -5.398 1.00 0.00 C ATOM 678 CD2 PHE A 47 -2.059 2.479 -4.561 1.00 0.00 C ATOM 679 CE1 PHE A 47 -3.674 4.002 -6.265 1.00 0.00 C ATOM 680 CE2 PHE A 47 -2.956 1.844 -5.427 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.764 2.605 -6.279 1.00 0.00 C ATOM 682 H PHE A 47 0.157 6.901 -3.684 1.00 0.00 H ATOM 683 HA PHE A 47 -2.653 5.916 -3.366 1.00 0.00 H ATOM 684 1HB PHE A 47 -0.093 4.797 -4.151 1.00 0.00 H ATOM 685 2HB PHE A 47 -0.765 3.896 -2.792 1.00 0.00 H ATOM 686 HD1 PHE A 47 -2.709 5.716 -5.387 1.00 0.00 H ATOM 687 HD2 PHE A 47 -1.437 1.891 -3.904 1.00 0.00 H ATOM 688 HE1 PHE A 47 -4.297 4.588 -6.922 1.00 0.00 H ATOM 689 HE2 PHE A 47 -3.024 0.766 -5.437 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.455 2.114 -6.947 1.00 0.00 H ATOM 691 N VAL A 48 -2.581 5.719 -0.839 1.00 0.00 N ATOM 692 CA VAL A 48 -2.519 5.744 0.651 1.00 0.00 C ATOM 693 C VAL A 48 -3.373 4.612 1.227 1.00 0.00 C ATOM 694 O VAL A 48 -4.589 4.652 1.193 1.00 0.00 O ATOM 695 CB VAL A 48 -3.064 7.124 1.051 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.721 7.060 2.434 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.904 8.118 1.098 1.00 0.00 C ATOM 698 H VAL A 48 -3.438 5.567 -1.291 1.00 0.00 H ATOM 699 HA VAL A 48 -1.498 5.643 0.985 1.00 0.00 H ATOM 700 HB VAL A 48 -3.790 7.450 0.321 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -4.792 6.963 2.320 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -3.498 7.964 2.981 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -3.338 6.208 2.976 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -2.057 8.811 1.912 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -1.857 8.662 0.167 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -0.978 7.582 1.251 1.00 0.00 H ATOM 707 N PHE A 49 -2.735 3.605 1.753 1.00 0.00 N ATOM 708 CA PHE A 49 -3.484 2.458 2.338 1.00 0.00 C ATOM 709 C PHE A 49 -3.780 2.719 3.816 1.00 0.00 C ATOM 710 O PHE A 49 -3.404 3.735 4.367 1.00 0.00 O ATOM 711 CB PHE A 49 -2.542 1.264 2.188 1.00 0.00 C ATOM 712 CG PHE A 49 -2.824 0.561 0.888 1.00 0.00 C ATOM 713 CD1 PHE A 49 -2.014 0.805 -0.227 1.00 0.00 C ATOM 714 CD2 PHE A 49 -3.894 -0.334 0.795 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.274 0.152 -1.436 1.00 0.00 C ATOM 716 CE2 PHE A 49 -4.155 -0.987 -0.412 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.346 -0.745 -1.530 1.00 0.00 C ATOM 718 H PHE A 49 -1.755 3.604 1.762 1.00 0.00 H ATOM 719 HA PHE A 49 -4.396 2.281 1.791 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.520 1.611 2.194 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.695 0.578 3.008 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.187 1.496 -0.154 1.00 0.00 H ATOM 723 HD2 PHE A 49 -4.519 -0.521 1.657 1.00 0.00 H ATOM 724 HE1 PHE A 49 -1.649 0.340 -2.295 1.00 0.00 H ATOM 725 HE2 PHE A 49 -4.983 -1.676 -0.480 1.00 0.00 H ATOM 726 HZ PHE A 49 -3.548 -1.249 -2.463 1.00 0.00 H ATOM 727 N SER A 50 -4.446 1.805 4.464 1.00 0.00 N ATOM 728 CA SER A 50 -4.758 2.000 5.911 1.00 0.00 C ATOM 729 C SER A 50 -4.638 0.669 6.659 1.00 0.00 C ATOM 730 O SER A 50 -4.484 -0.374 6.059 1.00 0.00 O ATOM 731 CB SER A 50 -6.200 2.508 5.942 1.00 0.00 C ATOM 732 OG SER A 50 -6.205 3.885 6.295 1.00 0.00 O ATOM 733 H SER A 50 -4.736 0.989 4.001 1.00 0.00 H ATOM 734 HA SER A 50 -4.097 2.737 6.342 1.00 0.00 H ATOM 735 1HB SER A 50 -6.646 2.390 4.969 1.00 0.00 H ATOM 736 2HB SER A 50 -6.766 1.938 6.667 1.00 0.00 H ATOM 737 HG SER A 50 -7.021 4.068 6.766 1.00 0.00 H ATOM 738 N ASP A 51 -4.705 0.693 7.964 1.00 0.00 N ATOM 739 CA ASP A 51 -4.590 -0.581 8.735 1.00 0.00 C ATOM 740 C ASP A 51 -4.853 -0.334 10.224 1.00 0.00 C ATOM 741 O ASP A 51 -5.553 0.586 10.598 1.00 0.00 O ATOM 742 CB ASP A 51 -3.149 -1.044 8.518 1.00 0.00 C ATOM 743 CG ASP A 51 -3.092 -2.572 8.564 1.00 0.00 C ATOM 744 OD1 ASP A 51 -4.136 -3.189 8.438 1.00 0.00 O ATOM 745 OD2 ASP A 51 -2.003 -3.100 8.725 1.00 0.00 O ATOM 746 H ASP A 51 -4.828 1.543 8.435 1.00 0.00 H ATOM 747 HA ASP A 51 -5.275 -1.317 8.348 1.00 0.00 H ATOM 748 1HB ASP A 51 -2.801 -0.699 7.556 1.00 0.00 H ATOM 749 2HB ASP A 51 -2.519 -0.639 9.297 1.00 0.00 H ATOM 750 N PHE A 52 -4.300 -1.155 11.075 1.00 0.00 N ATOM 751 CA PHE A 52 -4.520 -0.975 12.540 1.00 0.00 C ATOM 752 C PHE A 52 -3.180 -0.927 13.286 1.00 0.00 C ATOM 753 O PHE A 52 -3.079 -0.380 14.367 1.00 0.00 O ATOM 754 CB PHE A 52 -5.324 -2.203 12.972 1.00 0.00 C ATOM 755 CG PHE A 52 -4.460 -3.437 12.857 1.00 0.00 C ATOM 756 CD1 PHE A 52 -4.541 -4.246 11.717 1.00 0.00 C ATOM 757 CD2 PHE A 52 -3.576 -3.771 13.890 1.00 0.00 C ATOM 758 CE1 PHE A 52 -3.739 -5.389 11.610 1.00 0.00 C ATOM 759 CE2 PHE A 52 -2.774 -4.913 13.784 1.00 0.00 C ATOM 760 CZ PHE A 52 -2.854 -5.722 12.645 1.00 0.00 C ATOM 761 H PHE A 52 -3.743 -1.894 10.751 1.00 0.00 H ATOM 762 HA PHE A 52 -5.089 -0.079 12.728 1.00 0.00 H ATOM 763 1HB PHE A 52 -5.645 -2.082 13.995 1.00 0.00 H ATOM 764 2HB PHE A 52 -6.189 -2.310 12.334 1.00 0.00 H ATOM 765 HD1 PHE A 52 -5.223 -3.990 10.919 1.00 0.00 H ATOM 766 HD2 PHE A 52 -3.515 -3.147 14.770 1.00 0.00 H ATOM 767 HE1 PHE A 52 -3.800 -6.013 10.732 1.00 0.00 H ATOM 768 HE2 PHE A 52 -2.092 -5.170 14.581 1.00 0.00 H ATOM 769 HZ PHE A 52 -2.235 -6.602 12.562 1.00 0.00 H ATOM 770 N THR A 53 -2.153 -1.503 12.721 1.00 0.00 N ATOM 771 CA THR A 53 -0.822 -1.501 13.398 1.00 0.00 C ATOM 772 C THR A 53 -0.380 -0.075 13.740 1.00 0.00 C ATOM 773 O THR A 53 -1.127 0.873 13.593 1.00 0.00 O ATOM 774 CB THR A 53 0.135 -2.123 12.383 1.00 0.00 C ATOM 775 OG1 THR A 53 -0.328 -1.844 11.069 1.00 0.00 O ATOM 776 CG2 THR A 53 0.196 -3.636 12.594 1.00 0.00 C ATOM 777 H THR A 53 -2.258 -1.943 11.854 1.00 0.00 H ATOM 778 HA THR A 53 -0.854 -2.107 14.289 1.00 0.00 H ATOM 779 HB THR A 53 1.120 -1.706 12.515 1.00 0.00 H ATOM 780 HG1 THR A 53 -0.010 -2.539 10.488 1.00 0.00 H ATOM 781 1HG2 THR A 53 0.810 -4.082 11.827 1.00 0.00 H ATOM 782 2HG2 THR A 53 -0.802 -4.046 12.541 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.621 -3.846 13.565 1.00 0.00 H ATOM 784 N LYS A 54 0.837 0.078 14.196 1.00 0.00 N ATOM 785 CA LYS A 54 1.343 1.436 14.551 1.00 0.00 C ATOM 786 C LYS A 54 2.666 1.713 13.834 1.00 0.00 C ATOM 787 O LYS A 54 3.669 1.080 14.097 1.00 0.00 O ATOM 788 CB LYS A 54 1.558 1.403 16.065 1.00 0.00 C ATOM 789 CG LYS A 54 0.496 2.266 16.745 1.00 0.00 C ATOM 790 CD LYS A 54 -0.883 1.895 16.198 1.00 0.00 C ATOM 791 CE LYS A 54 -1.964 2.416 17.147 1.00 0.00 C ATOM 792 NZ LYS A 54 -2.370 1.230 17.951 1.00 0.00 N ATOM 793 H LYS A 54 1.419 -0.702 14.306 1.00 0.00 H ATOM 794 HA LYS A 54 0.613 2.188 14.299 1.00 0.00 H ATOM 795 1HB LYS A 54 1.479 0.385 16.417 1.00 0.00 H ATOM 796 2HB LYS A 54 2.539 1.790 16.299 1.00 0.00 H ATOM 797 1HG LYS A 54 0.522 2.094 17.812 1.00 0.00 H ATOM 798 2HG LYS A 54 0.694 3.308 16.541 1.00 0.00 H ATOM 799 1HD LYS A 54 -1.014 2.338 15.222 1.00 0.00 H ATOM 800 2HD LYS A 54 -0.963 0.820 16.121 1.00 0.00 H ATOM 801 1HE LYS A 54 -1.560 3.188 17.786 1.00 0.00 H ATOM 802 2HE LYS A 54 -2.807 2.790 16.587 1.00 0.00 H ATOM 803 1HZ LYS A 54 -1.578 0.932 18.554 1.00 0.00 H ATOM 804 2HZ LYS A 54 -2.634 0.451 17.312 1.00 0.00 H ATOM 805 3HZ LYS A 54 -3.183 1.478 18.549 1.00 0.00 H ATOM 806 N ASN A 55 2.675 2.651 12.930 1.00 0.00 N ATOM 807 CA ASN A 55 3.932 2.968 12.193 1.00 0.00 C ATOM 808 C ASN A 55 5.037 3.369 13.171 1.00 0.00 C ATOM 809 O ASN A 55 4.783 3.963 14.200 1.00 0.00 O ATOM 810 CB ASN A 55 3.567 4.142 11.283 1.00 0.00 C ATOM 811 CG ASN A 55 4.136 3.903 9.883 1.00 0.00 C ATOM 812 OD1 ASN A 55 5.299 3.581 9.734 1.00 0.00 O ATOM 813 ND2 ASN A 55 3.361 4.046 8.845 1.00 0.00 N ATOM 814 H ASN A 55 1.854 3.148 12.733 1.00 0.00 H ATOM 815 HA ASN A 55 4.243 2.124 11.598 1.00 0.00 H ATOM 816 1HB ASN A 55 2.492 4.232 11.225 1.00 0.00 H ATOM 817 2HB ASN A 55 3.983 5.053 11.688 1.00 0.00 H ATOM 818 1HD2 ASN A 55 2.424 4.306 8.966 1.00 0.00 H ATOM 819 2HD2 ASN A 55 3.716 3.896 7.943 1.00 0.00 H ATOM 820 N ASP A 56 6.265 3.056 12.854 1.00 0.00 N ATOM 821 CA ASP A 56 7.384 3.429 13.761 1.00 0.00 C ATOM 822 C ASP A 56 8.317 4.406 13.045 1.00 0.00 C ATOM 823 O ASP A 56 9.115 5.085 13.660 1.00 0.00 O ATOM 824 CB ASP A 56 8.108 2.119 14.068 1.00 0.00 C ATOM 825 CG ASP A 56 8.743 2.203 15.457 1.00 0.00 C ATOM 826 OD1 ASP A 56 8.304 1.476 16.333 1.00 0.00 O ATOM 827 OD2 ASP A 56 9.657 2.994 15.622 1.00 0.00 O ATOM 828 H ASP A 56 6.452 2.583 12.014 1.00 0.00 H ATOM 829 HA ASP A 56 7.004 3.865 14.671 1.00 0.00 H ATOM 830 1HB ASP A 56 7.401 1.301 14.042 1.00 0.00 H ATOM 831 2HB ASP A 56 8.880 1.952 13.331 1.00 0.00 H ATOM 832 N ILE A 57 8.219 4.479 11.746 1.00 0.00 N ATOM 833 CA ILE A 57 9.082 5.399 10.980 1.00 0.00 C ATOM 834 C ILE A 57 8.463 6.776 10.921 1.00 0.00 C ATOM 835 O ILE A 57 7.312 6.985 11.251 1.00 0.00 O ATOM 836 CB ILE A 57 9.166 4.755 9.600 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.283 3.724 9.616 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.445 5.798 8.535 1.00 0.00 C ATOM 839 CD1 ILE A 57 10.487 3.161 8.209 1.00 0.00 C ATOM 840 H ILE A 57 7.573 3.927 11.266 1.00 0.00 H ATOM 841 HA ILE A 57 10.064 5.465 11.419 1.00 0.00 H ATOM 842 HB ILE A 57 8.235 4.279 9.373 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.191 4.203 9.952 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.021 2.924 10.294 1.00 0.00 H ATOM 845 1HG2 ILE A 57 9.648 5.307 7.598 1.00 0.00 H ATOM 846 2HG2 ILE A 57 10.296 6.392 8.826 1.00 0.00 H ATOM 847 3HG2 ILE A 57 8.576 6.426 8.433 1.00 0.00 H ATOM 848 1HD1 ILE A 57 11.126 2.291 8.259 1.00 0.00 H ATOM 849 2HD1 ILE A 57 10.947 3.910 7.584 1.00 0.00 H ATOM 850 3HD1 ILE A 57 9.531 2.881 7.792 1.00 0.00 H ATOM 851 N VAL A 58 9.245 7.714 10.520 1.00 0.00 N ATOM 852 CA VAL A 58 8.761 9.108 10.443 1.00 0.00 C ATOM 853 C VAL A 58 8.129 9.392 9.091 1.00 0.00 C ATOM 854 O VAL A 58 7.236 10.203 8.968 1.00 0.00 O ATOM 855 CB VAL A 58 10.019 9.941 10.627 1.00 0.00 C ATOM 856 CG1 VAL A 58 10.944 9.741 9.427 1.00 0.00 C ATOM 857 CG2 VAL A 58 9.628 11.402 10.723 1.00 0.00 C ATOM 858 H VAL A 58 10.173 7.497 10.280 1.00 0.00 H ATOM 859 HA VAL A 58 8.068 9.308 11.228 1.00 0.00 H ATOM 860 HB VAL A 58 10.526 9.638 11.529 1.00 0.00 H ATOM 861 1HG1 VAL A 58 10.401 9.948 8.516 1.00 0.00 H ATOM 862 2HG1 VAL A 58 11.298 8.721 9.412 1.00 0.00 H ATOM 863 3HG1 VAL A 58 11.785 10.413 9.505 1.00 0.00 H ATOM 864 1HG2 VAL A 58 9.558 11.816 9.730 1.00 0.00 H ATOM 865 2HG2 VAL A 58 10.376 11.934 11.289 1.00 0.00 H ATOM 866 3HG2 VAL A 58 8.673 11.478 11.217 1.00 0.00 H ATOM 867 N GLN A 59 8.596 8.720 8.088 1.00 0.00 N ATOM 868 CA GLN A 59 8.052 8.929 6.711 1.00 0.00 C ATOM 869 C GLN A 59 7.725 10.409 6.481 1.00 0.00 C ATOM 870 O GLN A 59 8.188 11.278 7.191 1.00 0.00 O ATOM 871 CB GLN A 59 6.780 8.082 6.652 1.00 0.00 C ATOM 872 CG GLN A 59 6.789 7.239 5.377 1.00 0.00 C ATOM 873 CD GLN A 59 5.469 6.476 5.255 1.00 0.00 C ATOM 874 OE1 GLN A 59 5.455 5.325 4.868 1.00 0.00 O ATOM 875 NE2 GLN A 59 4.351 7.071 5.570 1.00 0.00 N ATOM 876 H GLN A 59 9.309 8.069 8.248 1.00 0.00 H ATOM 877 HA GLN A 59 8.759 8.586 5.972 1.00 0.00 H ATOM 878 1HB GLN A 59 6.739 7.432 7.514 1.00 0.00 H ATOM 879 2HB GLN A 59 5.916 8.730 6.648 1.00 0.00 H ATOM 880 1HG GLN A 59 6.912 7.887 4.520 1.00 0.00 H ATOM 881 2HG GLN A 59 7.606 6.537 5.417 1.00 0.00 H ATOM 882 1HE2 GLN A 59 4.361 8.000 5.882 1.00 0.00 H ATOM 883 2HE2 GLN A 59 3.501 6.589 5.493 1.00 0.00 H ATOM 884 N ASN A 60 6.927 10.701 5.495 1.00 0.00 N ATOM 885 CA ASN A 60 6.564 12.123 5.227 1.00 0.00 C ATOM 886 C ASN A 60 5.122 12.363 5.685 1.00 0.00 C ATOM 887 O ASN A 60 4.654 11.744 6.620 1.00 0.00 O ATOM 888 CB ASN A 60 6.685 12.296 3.709 1.00 0.00 C ATOM 889 CG ASN A 60 7.907 11.529 3.192 1.00 0.00 C ATOM 890 OD1 ASN A 60 7.768 10.531 2.511 1.00 0.00 O ATOM 891 ND2 ASN A 60 9.104 11.952 3.491 1.00 0.00 N ATOM 892 H ASN A 60 6.561 9.987 4.933 1.00 0.00 H ATOM 893 HA ASN A 60 7.244 12.791 5.736 1.00 0.00 H ATOM 894 1HB ASN A 60 5.793 11.915 3.232 1.00 0.00 H ATOM 895 2HB ASN A 60 6.797 13.345 3.475 1.00 0.00 H ATOM 896 1HD2 ASN A 60 9.217 12.755 4.041 1.00 0.00 H ATOM 897 2HD2 ASN A 60 9.891 11.466 3.166 1.00 0.00 H ATOM 898 N TYR A 61 4.409 13.239 5.035 1.00 0.00 N ATOM 899 CA TYR A 61 2.998 13.482 5.446 1.00 0.00 C ATOM 900 C TYR A 61 2.037 12.701 4.551 1.00 0.00 C ATOM 901 O TYR A 61 2.142 12.722 3.341 1.00 0.00 O ATOM 902 CB TYR A 61 2.769 14.966 5.299 1.00 0.00 C ATOM 903 CG TYR A 61 1.786 15.388 6.362 1.00 0.00 C ATOM 904 CD1 TYR A 61 0.484 15.726 5.998 1.00 0.00 C ATOM 905 CD2 TYR A 61 2.180 15.461 7.703 1.00 0.00 C ATOM 906 CE1 TYR A 61 -0.425 16.140 6.961 1.00 0.00 C ATOM 907 CE2 TYR A 61 1.262 15.872 8.677 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.043 16.214 8.305 1.00 0.00 C ATOM 909 OH TYR A 61 -0.949 16.627 9.259 1.00 0.00 O ATOM 910 H TYR A 61 4.793 13.725 4.277 1.00 0.00 H ATOM 911 HA TYR A 61 2.852 13.218 6.472 1.00 0.00 H ATOM 912 1HB TYR A 61 3.703 15.495 5.430 1.00 0.00 H ATOM 913 2HB TYR A 61 2.361 15.179 4.324 1.00 0.00 H ATOM 914 HD1 TYR A 61 0.183 15.668 4.962 1.00 0.00 H ATOM 915 HD2 TYR A 61 3.189 15.200 7.986 1.00 0.00 H ATOM 916 HE1 TYR A 61 -1.417 16.415 6.664 1.00 0.00 H ATOM 917 HE2 TYR A 61 1.562 15.934 9.710 1.00 0.00 H ATOM 918 HH TYR A 61 -1.021 15.936 9.921 1.00 0.00 H ATOM 919 N LEU A 62 1.100 12.009 5.137 1.00 0.00 N ATOM 920 CA LEU A 62 0.130 11.225 4.320 1.00 0.00 C ATOM 921 C LEU A 62 -0.826 12.159 3.597 1.00 0.00 C ATOM 922 O LEU A 62 -0.671 12.463 2.431 1.00 0.00 O ATOM 923 CB LEU A 62 -0.636 10.371 5.328 1.00 0.00 C ATOM 924 CG LEU A 62 0.005 8.988 5.427 1.00 0.00 C ATOM 925 CD1 LEU A 62 -0.823 8.109 6.366 1.00 0.00 C ATOM 926 CD2 LEU A 62 0.049 8.347 4.039 1.00 0.00 C ATOM 927 H LEU A 62 1.034 12.005 6.115 1.00 0.00 H ATOM 928 HA LEU A 62 0.637 10.599 3.623 1.00 0.00 H ATOM 929 1HB LEU A 62 -0.610 10.852 6.293 1.00 0.00 H ATOM 930 2HB LEU A 62 -1.662 10.268 5.006 1.00 0.00 H ATOM 931 HG LEU A 62 1.008 9.083 5.815 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -1.404 7.408 5.785 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -1.487 8.731 6.949 1.00 0.00 H ATOM 934 3HD1 LEU A 62 -0.162 7.570 7.028 1.00 0.00 H ATOM 935 1HD2 LEU A 62 -0.423 7.377 4.075 1.00 0.00 H ATOM 936 2HD2 LEU A 62 1.078 8.238 3.727 1.00 0.00 H ATOM 937 3HD2 LEU A 62 -0.476 8.977 3.335 1.00 0.00 H ATOM 938 N TYR A 63 -1.818 12.606 4.296 1.00 0.00 N ATOM 939 CA TYR A 63 -2.824 13.522 3.694 1.00 0.00 C ATOM 940 C TYR A 63 -3.678 12.759 2.672 1.00 0.00 C ATOM 941 O TYR A 63 -3.711 11.544 2.681 1.00 0.00 O ATOM 942 CB TYR A 63 -2.008 14.615 3.009 1.00 0.00 C ATOM 943 CG TYR A 63 -2.744 15.933 3.093 1.00 0.00 C ATOM 944 CD1 TYR A 63 -4.085 15.978 3.504 1.00 0.00 C ATOM 945 CD2 TYR A 63 -2.082 17.116 2.757 1.00 0.00 C ATOM 946 CE1 TYR A 63 -4.755 17.192 3.573 1.00 0.00 C ATOM 947 CE2 TYR A 63 -2.759 18.334 2.826 1.00 0.00 C ATOM 948 CZ TYR A 63 -4.096 18.374 3.232 1.00 0.00 C ATOM 949 OH TYR A 63 -4.762 19.581 3.300 1.00 0.00 O ATOM 950 H TYR A 63 -1.903 12.328 5.224 1.00 0.00 H ATOM 951 HA TYR A 63 -3.442 13.955 4.464 1.00 0.00 H ATOM 952 1HB TYR A 63 -1.050 14.707 3.500 1.00 0.00 H ATOM 953 2HB TYR A 63 -1.857 14.354 1.974 1.00 0.00 H ATOM 954 HD1 TYR A 63 -4.603 15.070 3.761 1.00 0.00 H ATOM 955 HD2 TYR A 63 -1.047 17.088 2.454 1.00 0.00 H ATOM 956 HE1 TYR A 63 -5.781 17.216 3.900 1.00 0.00 H ATOM 957 HE2 TYR A 63 -2.251 19.245 2.565 1.00 0.00 H ATOM 958 HH TYR A 63 -4.292 20.145 3.917 1.00 0.00 H ATOM 959 N ASP A 64 -4.358 13.458 1.795 1.00 0.00 N ATOM 960 CA ASP A 64 -5.205 12.773 0.770 1.00 0.00 C ATOM 961 C ASP A 64 -5.858 11.526 1.366 1.00 0.00 C ATOM 962 O ASP A 64 -5.833 10.459 0.787 1.00 0.00 O ATOM 963 CB ASP A 64 -4.232 12.392 -0.349 1.00 0.00 C ATOM 964 CG ASP A 64 -3.223 11.370 0.177 1.00 0.00 C ATOM 965 OD1 ASP A 64 -3.524 10.189 0.126 1.00 0.00 O ATOM 966 OD2 ASP A 64 -2.167 11.786 0.625 1.00 0.00 O ATOM 967 H ASP A 64 -4.308 14.434 1.807 1.00 0.00 H ATOM 968 HA ASP A 64 -5.957 13.446 0.390 1.00 0.00 H ATOM 969 1HB ASP A 64 -4.782 11.965 -1.176 1.00 0.00 H ATOM 970 2HB ASP A 64 -3.706 13.273 -0.684 1.00 0.00 H ATOM 971 N ARG A 65 -6.426 11.651 2.532 1.00 0.00 N ATOM 972 CA ARG A 65 -7.059 10.474 3.183 1.00 0.00 C ATOM 973 C ARG A 65 -7.897 10.932 4.379 1.00 0.00 C ATOM 974 O ARG A 65 -9.107 10.999 4.310 1.00 0.00 O ATOM 975 CB ARG A 65 -5.869 9.625 3.634 1.00 0.00 C ATOM 976 CG ARG A 65 -6.296 8.624 4.713 1.00 0.00 C ATOM 977 CD ARG A 65 -5.057 8.135 5.469 1.00 0.00 C ATOM 978 NE ARG A 65 -4.318 9.375 5.836 1.00 0.00 N ATOM 979 CZ ARG A 65 -4.626 10.022 6.926 1.00 0.00 C ATOM 980 NH1 ARG A 65 -5.708 9.714 7.587 1.00 0.00 N ATOM 981 NH2 ARG A 65 -3.853 10.982 7.352 1.00 0.00 N ATOM 982 H ARG A 65 -6.422 12.517 2.988 1.00 0.00 H ATOM 983 HA ARG A 65 -7.663 9.925 2.478 1.00 0.00 H ATOM 984 1HB ARG A 65 -5.475 9.088 2.785 1.00 0.00 H ATOM 985 2HB ARG A 65 -5.103 10.275 4.030 1.00 0.00 H ATOM 986 1HG ARG A 65 -6.975 9.095 5.405 1.00 0.00 H ATOM 987 2HG ARG A 65 -6.781 7.783 4.248 1.00 0.00 H ATOM 988 1HD ARG A 65 -5.352 7.593 6.356 1.00 0.00 H ATOM 989 2HD ARG A 65 -4.448 7.516 4.831 1.00 0.00 H ATOM 990 HE ARG A 65 -3.604 9.708 5.254 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -6.305 8.981 7.258 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -5.942 10.209 8.424 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -3.026 11.222 6.843 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -4.086 11.477 8.189 1.00 0.00 H ATOM 995 N TYR A 66 -7.251 11.254 5.469 1.00 0.00 N ATOM 996 CA TYR A 66 -7.982 11.715 6.684 1.00 0.00 C ATOM 997 C TYR A 66 -9.287 10.926 6.855 1.00 0.00 C ATOM 998 O TYR A 66 -10.297 11.246 6.264 1.00 0.00 O ATOM 999 CB TYR A 66 -8.229 13.206 6.438 1.00 0.00 C ATOM 1000 CG TYR A 66 -6.898 13.941 6.361 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -6.856 15.310 6.042 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -5.696 13.254 6.608 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -5.633 15.975 5.968 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -4.476 13.928 6.533 1.00 0.00 C ATOM 1005 CZ TYR A 66 -4.447 15.286 6.211 1.00 0.00 C ATOM 1006 OH TYR A 66 -3.249 15.949 6.127 1.00 0.00 O ATOM 1007 H TYR A 66 -6.279 11.195 5.486 1.00 0.00 H ATOM 1008 HA TYR A 66 -7.359 11.589 7.557 1.00 0.00 H ATOM 1009 1HB TYR A 66 -8.766 13.335 5.510 1.00 0.00 H ATOM 1010 2HB TYR A 66 -8.810 13.608 7.248 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -7.762 15.859 5.855 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -5.715 12.208 6.862 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -5.606 17.026 5.727 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -3.554 13.397 6.721 1.00 0.00 H ATOM 1015 HH TYR A 66 -3.419 16.827 5.783 1.00 0.00 H ATOM 1016 N LEU A 67 -9.238 9.884 7.656 1.00 0.00 N ATOM 1017 CA LEU A 67 -10.429 8.999 7.909 1.00 0.00 C ATOM 1018 C LEU A 67 -11.758 9.646 7.498 1.00 0.00 C ATOM 1019 O LEU A 67 -12.003 10.810 7.742 1.00 0.00 O ATOM 1020 CB LEU A 67 -10.410 8.748 9.415 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.778 7.291 9.689 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -9.975 6.775 10.885 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -12.273 7.195 9.997 1.00 0.00 C ATOM 1024 H LEU A 67 -8.389 9.667 8.096 1.00 0.00 H ATOM 1025 HA LEU A 67 -10.304 8.061 7.393 1.00 0.00 H ATOM 1026 1HB LEU A 67 -9.421 8.951 9.801 1.00 0.00 H ATOM 1027 2HB LEU A 67 -11.126 9.396 9.899 1.00 0.00 H ATOM 1028 HG LEU A 67 -10.550 6.692 8.819 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -9.040 7.311 10.948 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -9.778 5.721 10.758 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -10.540 6.929 11.793 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -12.707 6.386 9.430 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -12.755 8.123 9.727 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -12.412 7.012 11.052 1.00 0.00 H ATOM 1035 N ILE A 68 -12.620 8.874 6.879 1.00 0.00 N ATOM 1036 CA ILE A 68 -13.951 9.399 6.439 1.00 0.00 C ATOM 1037 C ILE A 68 -14.496 10.431 7.427 1.00 0.00 C ATOM 1038 O ILE A 68 -14.456 11.617 7.180 1.00 0.00 O ATOM 1039 CB ILE A 68 -14.864 8.173 6.418 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -14.425 7.233 5.297 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -16.309 8.613 6.178 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -15.050 5.853 5.512 1.00 0.00 C ATOM 1043 H ILE A 68 -12.389 7.934 6.706 1.00 0.00 H ATOM 1044 HA ILE A 68 -13.883 9.821 5.449 1.00 0.00 H ATOM 1045 HB ILE A 68 -14.796 7.660 7.367 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -14.750 7.632 4.348 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -13.351 7.144 5.305 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -16.551 9.431 6.841 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -16.975 7.784 6.373 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -16.423 8.934 5.155 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -14.782 5.486 6.491 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -14.683 5.170 4.759 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.124 5.929 5.437 1.00 0.00 H ATOM 1054 N ASP A 69 -15.020 9.970 8.532 1.00 0.00 N ATOM 1055 CA ASP A 69 -15.598 10.896 9.559 1.00 0.00 C ATOM 1056 C ASP A 69 -14.850 12.231 9.588 1.00 0.00 C ATOM 1057 O ASP A 69 -13.635 12.274 9.591 1.00 0.00 O ATOM 1058 CB ASP A 69 -15.422 10.161 10.888 1.00 0.00 C ATOM 1059 CG ASP A 69 -16.394 8.982 10.951 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -17.271 9.006 11.797 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -16.243 8.072 10.151 1.00 0.00 O ATOM 1062 H ASP A 69 -15.045 9.002 8.683 1.00 0.00 H ATOM 1063 HA ASP A 69 -16.646 11.058 9.370 1.00 0.00 H ATOM 1064 1HB ASP A 69 -14.407 9.798 10.967 1.00 0.00 H ATOM 1065 2HB ASP A 69 -15.628 10.837 11.704 1.00 0.00 H ATOM 1066 N TYR A 70 -15.565 13.326 9.608 1.00 0.00 N ATOM 1067 CA TYR A 70 -14.887 14.654 9.635 1.00 0.00 C ATOM 1068 C TYR A 70 -14.586 15.041 11.077 1.00 0.00 C ATOM 1069 O TYR A 70 -14.198 16.154 11.375 1.00 0.00 O ATOM 1070 CB TYR A 70 -15.879 15.629 9.004 1.00 0.00 C ATOM 1071 CG TYR A 70 -15.687 15.567 7.519 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -15.394 14.340 6.936 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -15.777 16.719 6.731 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -15.192 14.247 5.566 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -15.573 16.632 5.350 1.00 0.00 C ATOM 1076 CZ TYR A 70 -15.277 15.392 4.765 1.00 0.00 C ATOM 1077 OH TYR A 70 -15.085 15.296 3.404 1.00 0.00 O ATOM 1078 H TYR A 70 -16.545 13.273 9.604 1.00 0.00 H ATOM 1079 HA TYR A 70 -13.984 14.618 9.037 1.00 0.00 H ATOM 1080 1HB TYR A 70 -16.889 15.341 9.259 1.00 0.00 H ATOM 1081 2HB TYR A 70 -15.682 16.630 9.355 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -15.325 13.457 7.557 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -16.005 17.672 7.186 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -14.956 13.296 5.129 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -15.622 17.528 4.741 1.00 0.00 H ATOM 1086 HH TYR A 70 -15.751 14.702 3.052 1.00 0.00 H ATOM 1087 N GLU A 71 -14.780 14.119 11.970 1.00 0.00 N ATOM 1088 CA GLU A 71 -14.533 14.389 13.406 1.00 0.00 C ATOM 1089 C GLU A 71 -13.176 13.802 13.820 1.00 0.00 C ATOM 1090 O GLU A 71 -12.322 14.491 14.340 1.00 0.00 O ATOM 1091 CB GLU A 71 -15.717 13.700 14.101 1.00 0.00 C ATOM 1092 CG GLU A 71 -15.261 12.939 15.340 1.00 0.00 C ATOM 1093 CD GLU A 71 -14.735 13.922 16.388 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -13.561 14.248 16.327 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -15.514 14.330 17.233 1.00 0.00 O ATOM 1096 H GLU A 71 -15.102 13.236 11.692 1.00 0.00 H ATOM 1097 HA GLU A 71 -14.559 15.446 13.603 1.00 0.00 H ATOM 1098 1HB GLU A 71 -16.437 14.445 14.388 1.00 0.00 H ATOM 1099 2HB GLU A 71 -16.179 13.010 13.411 1.00 0.00 H ATOM 1100 1HG GLU A 71 -16.091 12.385 15.745 1.00 0.00 H ATOM 1101 2HG GLU A 71 -14.478 12.260 15.060 1.00 0.00 H ATOM 1102 N ASN A 72 -12.973 12.536 13.585 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.671 11.910 13.957 1.00 0.00 C ATOM 1104 C ASN A 72 -10.797 11.753 12.713 1.00 0.00 C ATOM 1105 O ASN A 72 -11.277 11.785 11.598 1.00 0.00 O ATOM 1106 CB ASN A 72 -12.028 10.542 14.536 1.00 0.00 C ATOM 1107 CG ASN A 72 -12.732 10.722 15.883 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -13.918 10.478 16.000 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -12.046 11.137 16.914 1.00 0.00 N ATOM 1110 H ASN A 72 -13.677 11.999 13.162 1.00 0.00 H ATOM 1111 HA ASN A 72 -11.165 12.505 14.701 1.00 0.00 H ATOM 1112 1HB ASN A 72 -12.680 10.024 13.851 1.00 0.00 H ATOM 1113 2HB ASN A 72 -11.126 9.966 14.678 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -11.091 11.331 16.819 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -12.488 11.256 17.780 1.00 0.00 H ATOM 1116 N LYS A 73 -9.518 11.588 12.893 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.615 11.437 11.718 1.00 0.00 C ATOM 1118 C LYS A 73 -7.302 10.778 12.140 1.00 0.00 C ATOM 1119 O LYS A 73 -6.407 11.424 12.646 1.00 0.00 O ATOM 1120 CB LYS A 73 -8.362 12.865 11.234 1.00 0.00 C ATOM 1121 CG LYS A 73 -8.069 13.769 12.434 1.00 0.00 C ATOM 1122 CD LYS A 73 -6.696 14.419 12.260 1.00 0.00 C ATOM 1123 CE LYS A 73 -6.711 15.823 12.871 1.00 0.00 C ATOM 1124 NZ LYS A 73 -6.755 15.603 14.345 1.00 0.00 N ATOM 1125 H LYS A 73 -9.151 11.570 13.799 1.00 0.00 H ATOM 1126 HA LYS A 73 -9.095 10.864 10.941 1.00 0.00 H ATOM 1127 1HB LYS A 73 -7.516 12.872 10.562 1.00 0.00 H ATOM 1128 2HB LYS A 73 -9.236 13.229 10.718 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.826 14.535 12.500 1.00 0.00 H ATOM 1130 2HG LYS A 73 -8.074 13.178 13.338 1.00 0.00 H ATOM 1131 1HD LYS A 73 -5.951 13.817 12.758 1.00 0.00 H ATOM 1132 2HD LYS A 73 -6.461 14.488 11.209 1.00 0.00 H ATOM 1133 1HE LYS A 73 -5.813 16.360 12.595 1.00 0.00 H ATOM 1134 2HE LYS A 73 -7.587 16.365 12.552 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -7.371 16.316 14.784 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -5.794 15.687 14.736 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -7.130 14.654 14.545 1.00 0.00 H ATOM 1138 N LEU A 74 -7.177 9.495 11.933 1.00 0.00 N ATOM 1139 CA LEU A 74 -5.918 8.803 12.324 1.00 0.00 C ATOM 1140 C LEU A 74 -4.707 9.581 11.802 1.00 0.00 C ATOM 1141 O LEU A 74 -4.819 10.400 10.911 1.00 0.00 O ATOM 1142 CB LEU A 74 -5.998 7.424 11.670 1.00 0.00 C ATOM 1143 CG LEU A 74 -6.051 7.577 10.151 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -4.628 7.628 9.594 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -6.790 6.380 9.552 1.00 0.00 C ATOM 1146 H LEU A 74 -7.910 8.990 11.521 1.00 0.00 H ATOM 1147 HA LEU A 74 -5.864 8.699 13.395 1.00 0.00 H ATOM 1148 1HB LEU A 74 -5.126 6.846 11.941 1.00 0.00 H ATOM 1149 2HB LEU A 74 -6.887 6.914 12.009 1.00 0.00 H ATOM 1150 HG LEU A 74 -6.571 8.491 9.897 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -4.509 8.513 8.986 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -4.445 6.751 8.992 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -3.922 7.657 10.412 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -7.487 6.724 8.803 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -7.328 5.863 10.334 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -6.078 5.707 9.100 1.00 0.00 H ATOM 1157 N GLU A 75 -3.555 9.337 12.359 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.335 10.067 11.910 1.00 0.00 C ATOM 1159 C GLU A 75 -1.513 9.220 10.948 1.00 0.00 C ATOM 1160 O GLU A 75 -1.854 8.095 10.641 1.00 0.00 O ATOM 1161 CB GLU A 75 -1.549 10.333 13.185 1.00 0.00 C ATOM 1162 CG GLU A 75 -1.141 9.009 13.808 1.00 0.00 C ATOM 1163 CD GLU A 75 -1.572 8.981 15.276 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -0.989 8.220 16.030 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -2.479 9.721 15.619 1.00 0.00 O ATOM 1166 H GLU A 75 -3.491 8.678 13.081 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.592 10.993 11.453 1.00 0.00 H ATOM 1168 1HB GLU A 75 -0.668 10.912 12.951 1.00 0.00 H ATOM 1169 2HB GLU A 75 -2.162 10.876 13.877 1.00 0.00 H ATOM 1170 1HG GLU A 75 -1.613 8.197 13.273 1.00 0.00 H ATOM 1171 2HG GLU A 75 -0.076 8.911 13.746 1.00 0.00 H ATOM 1172 N LEU A 76 -0.418 9.754 10.478 1.00 0.00 N ATOM 1173 CA LEU A 76 0.443 8.988 9.548 1.00 0.00 C ATOM 1174 C LEU A 76 0.884 7.698 10.235 1.00 0.00 C ATOM 1175 O LEU A 76 1.384 6.784 9.609 1.00 0.00 O ATOM 1176 CB LEU A 76 1.660 9.888 9.267 1.00 0.00 C ATOM 1177 CG LEU A 76 1.249 11.356 9.017 1.00 0.00 C ATOM 1178 CD1 LEU A 76 -0.205 11.467 8.542 1.00 0.00 C ATOM 1179 CD2 LEU A 76 1.440 12.169 10.302 1.00 0.00 C ATOM 1180 H LEU A 76 -0.161 10.657 10.746 1.00 0.00 H ATOM 1181 HA LEU A 76 -0.082 8.771 8.631 1.00 0.00 H ATOM 1182 1HB LEU A 76 2.327 9.851 10.116 1.00 0.00 H ATOM 1183 2HB LEU A 76 2.178 9.515 8.396 1.00 0.00 H ATOM 1184 HG LEU A 76 1.886 11.761 8.256 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 -0.845 11.687 9.383 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 -0.511 10.534 8.093 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 -0.287 12.260 7.812 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 1.883 11.541 11.062 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 0.483 12.530 10.646 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 2.091 13.008 10.105 1.00 0.00 H ATOM 1191 N ASN A 77 0.702 7.619 11.527 1.00 0.00 N ATOM 1192 CA ASN A 77 1.113 6.386 12.254 1.00 0.00 C ATOM 1193 C ASN A 77 0.200 5.214 11.876 1.00 0.00 C ATOM 1194 O ASN A 77 0.423 4.089 12.276 1.00 0.00 O ATOM 1195 CB ASN A 77 0.969 6.727 13.735 1.00 0.00 C ATOM 1196 CG ASN A 77 1.771 5.722 14.564 1.00 0.00 C ATOM 1197 OD1 ASN A 77 2.683 5.096 14.062 1.00 0.00 O ATOM 1198 ND2 ASN A 77 1.468 5.539 15.820 1.00 0.00 N ATOM 1199 H ASN A 77 0.294 8.373 12.018 1.00 0.00 H ATOM 1200 HA ASN A 77 2.141 6.146 12.032 1.00 0.00 H ATOM 1201 1HB ASN A 77 1.347 7.725 13.913 1.00 0.00 H ATOM 1202 2HB ASN A 77 -0.070 6.679 14.018 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 0.733 6.044 16.226 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 1.976 4.895 16.357 1.00 0.00 H ATOM 1205 N GLU A 78 -0.823 5.467 11.105 1.00 0.00 N ATOM 1206 CA GLU A 78 -1.740 4.360 10.700 1.00 0.00 C ATOM 1207 C GLU A 78 -1.524 4.014 9.224 1.00 0.00 C ATOM 1208 O GLU A 78 -0.670 3.219 8.885 1.00 0.00 O ATOM 1209 CB GLU A 78 -3.151 4.903 10.933 1.00 0.00 C ATOM 1210 CG GLU A 78 -3.610 4.535 12.343 1.00 0.00 C ATOM 1211 CD GLU A 78 -5.064 4.060 12.301 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -5.712 4.287 11.294 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -5.503 3.476 13.279 1.00 0.00 O ATOM 1214 H GLU A 78 -0.987 6.379 10.787 1.00 0.00 H ATOM 1215 HA GLU A 78 -1.573 3.491 11.318 1.00 0.00 H ATOM 1216 1HB GLU A 78 -3.146 5.978 10.822 1.00 0.00 H ATOM 1217 2HB GLU A 78 -3.827 4.468 10.212 1.00 0.00 H ATOM 1218 1HG GLU A 78 -2.984 3.745 12.731 1.00 0.00 H ATOM 1219 2HG GLU A 78 -3.535 5.401 12.985 1.00 0.00 H ATOM 1220 N GLY A 79 -2.284 4.605 8.341 1.00 0.00 N ATOM 1221 CA GLY A 79 -2.106 4.305 6.891 1.00 0.00 C ATOM 1222 C GLY A 79 -0.755 4.854 6.431 1.00 0.00 C ATOM 1223 O GLY A 79 -0.008 5.411 7.210 1.00 0.00 O ATOM 1224 H GLY A 79 -2.965 5.247 8.630 1.00 0.00 H ATOM 1225 1HA GLY A 79 -2.135 3.235 6.738 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.896 4.774 6.325 1.00 0.00 H ATOM 1227 N PHE A 80 -0.429 4.706 5.175 1.00 0.00 N ATOM 1228 CA PHE A 80 0.883 5.230 4.692 1.00 0.00 C ATOM 1229 C PHE A 80 0.816 5.571 3.201 1.00 0.00 C ATOM 1230 O PHE A 80 -0.077 5.148 2.493 1.00 0.00 O ATOM 1231 CB PHE A 80 1.884 4.100 4.942 1.00 0.00 C ATOM 1232 CG PHE A 80 1.484 2.880 4.149 1.00 0.00 C ATOM 1233 CD1 PHE A 80 2.214 2.516 3.012 1.00 0.00 C ATOM 1234 CD2 PHE A 80 0.388 2.113 4.552 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.846 1.383 2.277 1.00 0.00 C ATOM 1236 CE2 PHE A 80 0.019 0.980 3.819 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.747 0.615 2.680 1.00 0.00 C ATOM 1238 H PHE A 80 -1.043 4.255 4.553 1.00 0.00 H ATOM 1239 HA PHE A 80 1.168 6.101 5.261 1.00 0.00 H ATOM 1240 1HB PHE A 80 2.870 4.421 4.637 1.00 0.00 H ATOM 1241 2HB PHE A 80 1.896 3.857 5.994 1.00 0.00 H ATOM 1242 HD1 PHE A 80 3.061 3.108 2.700 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.175 2.393 5.430 1.00 0.00 H ATOM 1244 HE1 PHE A 80 2.408 1.101 1.400 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -0.829 0.389 4.129 1.00 0.00 H ATOM 1246 HZ PHE A 80 0.461 -0.259 2.112 1.00 0.00 H ATOM 1247 N LYS A 81 1.756 6.341 2.722 1.00 0.00 N ATOM 1248 CA LYS A 81 1.753 6.722 1.280 1.00 0.00 C ATOM 1249 C LYS A 81 2.589 5.735 0.462 1.00 0.00 C ATOM 1250 O LYS A 81 3.785 5.616 0.645 1.00 0.00 O ATOM 1251 CB LYS A 81 2.383 8.116 1.241 1.00 0.00 C ATOM 1252 CG LYS A 81 1.970 8.830 -0.049 1.00 0.00 C ATOM 1253 CD LYS A 81 2.594 10.227 -0.081 1.00 0.00 C ATOM 1254 CE LYS A 81 2.514 10.791 -1.503 1.00 0.00 C ATOM 1255 NZ LYS A 81 3.876 10.591 -2.073 1.00 0.00 N ATOM 1256 H LYS A 81 2.464 6.673 3.315 1.00 0.00 H ATOM 1257 HA LYS A 81 0.745 6.764 0.903 1.00 0.00 H ATOM 1258 1HB LYS A 81 2.045 8.686 2.094 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.458 8.027 1.271 1.00 0.00 H ATOM 1260 1HG LYS A 81 2.315 8.260 -0.900 1.00 0.00 H ATOM 1261 2HG LYS A 81 0.895 8.915 -0.085 1.00 0.00 H ATOM 1262 1HD LYS A 81 2.058 10.877 0.596 1.00 0.00 H ATOM 1263 2HD LYS A 81 3.628 10.166 0.221 1.00 0.00 H ATOM 1264 1HE LYS A 81 1.779 10.246 -2.081 1.00 0.00 H ATOM 1265 2HE LYS A 81 2.273 11.842 -1.479 1.00 0.00 H ATOM 1266 1HZ LYS A 81 4.427 11.467 -1.970 1.00 0.00 H ATOM 1267 2HZ LYS A 81 3.796 10.347 -3.082 1.00 0.00 H ATOM 1268 3HZ LYS A 81 4.355 9.821 -1.565 1.00 0.00 H ATOM 1269 N ALA A 82 1.970 5.031 -0.447 1.00 0.00 N ATOM 1270 CA ALA A 82 2.729 4.058 -1.283 1.00 0.00 C ATOM 1271 C ALA A 82 2.701 4.499 -2.749 1.00 0.00 C ATOM 1272 O ALA A 82 1.763 5.128 -3.199 1.00 0.00 O ATOM 1273 CB ALA A 82 2.002 2.725 -1.104 1.00 0.00 C ATOM 1274 H ALA A 82 1.006 5.147 -0.583 1.00 0.00 H ATOM 1275 HA ALA A 82 3.746 3.975 -0.933 1.00 0.00 H ATOM 1276 1HB ALA A 82 0.991 2.814 -1.471 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.984 2.461 -0.057 1.00 0.00 H ATOM 1278 3HB ALA A 82 2.519 1.956 -1.659 1.00 0.00 H ATOM 1279 N ILE A 83 3.719 4.175 -3.499 1.00 0.00 N ATOM 1280 CA ILE A 83 3.746 4.579 -4.937 1.00 0.00 C ATOM 1281 C ILE A 83 4.389 3.482 -5.787 1.00 0.00 C ATOM 1282 O ILE A 83 5.071 2.611 -5.283 1.00 0.00 O ATOM 1283 CB ILE A 83 4.613 5.837 -4.988 1.00 0.00 C ATOM 1284 CG1 ILE A 83 5.865 5.616 -4.149 1.00 0.00 C ATOM 1285 CG2 ILE A 83 3.845 7.039 -4.439 1.00 0.00 C ATOM 1286 CD1 ILE A 83 6.846 6.750 -4.416 1.00 0.00 C ATOM 1287 H ILE A 83 4.465 3.667 -3.117 1.00 0.00 H ATOM 1288 HA ILE A 83 2.752 4.800 -5.289 1.00 0.00 H ATOM 1289 HB ILE A 83 4.898 6.032 -6.011 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 5.602 5.602 -3.101 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.320 4.678 -4.422 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 4.547 7.756 -4.031 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 3.169 6.714 -3.665 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 3.286 7.501 -5.238 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.450 7.668 -4.011 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 6.983 6.855 -5.481 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 7.793 6.526 -3.949 1.00 0.00 H ATOM 1298 N MET A 84 4.189 3.529 -7.073 1.00 0.00 N ATOM 1299 CA MET A 84 4.799 2.501 -7.962 1.00 0.00 C ATOM 1300 C MET A 84 4.652 2.926 -9.426 1.00 0.00 C ATOM 1301 O MET A 84 3.717 3.611 -9.789 1.00 0.00 O ATOM 1302 CB MET A 84 4.015 1.215 -7.681 1.00 0.00 C ATOM 1303 CG MET A 84 2.711 1.206 -8.486 1.00 0.00 C ATOM 1304 SD MET A 84 1.777 -0.296 -8.104 1.00 0.00 S ATOM 1305 CE MET A 84 0.685 0.432 -6.860 1.00 0.00 C ATOM 1306 H MET A 84 3.642 4.245 -7.457 1.00 0.00 H ATOM 1307 HA MET A 84 5.839 2.361 -7.715 1.00 0.00 H ATOM 1308 1HB MET A 84 4.615 0.361 -7.958 1.00 0.00 H ATOM 1309 2HB MET A 84 3.784 1.164 -6.629 1.00 0.00 H ATOM 1310 1HG MET A 84 2.120 2.072 -8.225 1.00 0.00 H ATOM 1311 2HG MET A 84 2.940 1.230 -9.540 1.00 0.00 H ATOM 1312 1HE MET A 84 0.644 1.504 -7.004 1.00 0.00 H ATOM 1313 2HE MET A 84 1.068 0.218 -5.875 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.306 0.010 -6.960 1.00 0.00 H ATOM 1315 N TYR A 85 5.562 2.522 -10.269 1.00 0.00 N ATOM 1316 CA TYR A 85 5.456 2.904 -11.703 1.00 0.00 C ATOM 1317 C TYR A 85 4.010 2.732 -12.172 1.00 0.00 C ATOM 1318 O TYR A 85 3.402 1.701 -11.964 1.00 0.00 O ATOM 1319 CB TYR A 85 6.380 1.935 -12.441 1.00 0.00 C ATOM 1320 CG TYR A 85 7.033 2.645 -13.605 1.00 0.00 C ATOM 1321 CD1 TYR A 85 6.355 3.678 -14.259 1.00 0.00 C ATOM 1322 CD2 TYR A 85 8.313 2.269 -14.028 1.00 0.00 C ATOM 1323 CE1 TYR A 85 6.956 4.338 -15.336 1.00 0.00 C ATOM 1324 CE2 TYR A 85 8.915 2.929 -15.107 1.00 0.00 C ATOM 1325 CZ TYR A 85 8.235 3.965 -15.761 1.00 0.00 C ATOM 1326 OH TYR A 85 8.828 4.615 -16.824 1.00 0.00 O ATOM 1327 H TYR A 85 6.309 1.967 -9.960 1.00 0.00 H ATOM 1328 HA TYR A 85 5.786 3.919 -11.851 1.00 0.00 H ATOM 1329 1HB TYR A 85 7.141 1.575 -11.764 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.803 1.099 -12.809 1.00 0.00 H ATOM 1331 HD1 TYR A 85 5.368 3.966 -13.932 1.00 0.00 H ATOM 1332 HD2 TYR A 85 8.837 1.470 -13.523 1.00 0.00 H ATOM 1333 HE1 TYR A 85 6.432 5.138 -15.841 1.00 0.00 H ATOM 1334 HE2 TYR A 85 9.903 2.640 -15.434 1.00 0.00 H ATOM 1335 HH TYR A 85 8.139 4.852 -17.448 1.00 0.00 H ATOM 1336 N LYS A 86 3.449 3.733 -12.789 1.00 0.00 N ATOM 1337 CA LYS A 86 2.036 3.623 -13.254 1.00 0.00 C ATOM 1338 C LYS A 86 1.823 2.306 -14.005 1.00 0.00 C ATOM 1339 O LYS A 86 0.857 1.608 -13.777 1.00 0.00 O ATOM 1340 CB LYS A 86 1.836 4.816 -14.188 1.00 0.00 C ATOM 1341 CG LYS A 86 1.912 6.115 -13.381 1.00 0.00 C ATOM 1342 CD LYS A 86 2.359 7.257 -14.296 1.00 0.00 C ATOM 1343 CE LYS A 86 3.507 8.025 -13.636 1.00 0.00 C ATOM 1344 NZ LYS A 86 4.416 8.390 -14.759 1.00 0.00 N ATOM 1345 H LYS A 86 3.950 4.564 -12.933 1.00 0.00 H ATOM 1346 HA LYS A 86 1.356 3.691 -12.419 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.609 4.816 -14.943 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.869 4.747 -14.662 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.939 6.341 -12.968 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.625 5.999 -12.578 1.00 0.00 H ATOM 1351 1HD LYS A 86 2.691 6.851 -15.239 1.00 0.00 H ATOM 1352 2HD LYS A 86 1.530 7.929 -14.464 1.00 0.00 H ATOM 1353 1HE LYS A 86 3.131 8.914 -13.148 1.00 0.00 H ATOM 1354 2HE LYS A 86 4.025 7.397 -12.930 1.00 0.00 H ATOM 1355 1HZ LYS A 86 4.072 9.257 -15.218 1.00 0.00 H ATOM 1356 2HZ LYS A 86 4.437 7.616 -15.453 1.00 0.00 H ATOM 1357 3HZ LYS A 86 5.376 8.552 -14.390 1.00 0.00 H ATOM 1358 N ASN A 87 2.714 1.946 -14.888 1.00 0.00 N ATOM 1359 CA ASN A 87 2.533 0.659 -15.619 1.00 0.00 C ATOM 1360 C ASN A 87 2.352 -0.473 -14.610 1.00 0.00 C ATOM 1361 O ASN A 87 1.526 -1.347 -14.781 1.00 0.00 O ATOM 1362 CB ASN A 87 3.813 0.466 -16.433 1.00 0.00 C ATOM 1363 CG ASN A 87 3.453 0.147 -17.881 1.00 0.00 C ATOM 1364 OD1 ASN A 87 2.493 -0.549 -18.143 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.191 0.630 -18.840 1.00 0.00 N ATOM 1366 H ASN A 87 3.497 2.509 -15.061 1.00 0.00 H ATOM 1367 HA ASN A 87 1.677 0.718 -16.271 1.00 0.00 H ATOM 1368 1HB ASN A 87 4.402 1.369 -16.400 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.383 -0.353 -16.019 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 4.966 1.190 -18.627 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 3.969 0.436 -19.771 1.00 0.00 H ATOM 1372 N GLN A 88 3.100 -0.452 -13.545 1.00 0.00 N ATOM 1373 CA GLN A 88 2.940 -1.511 -12.518 1.00 0.00 C ATOM 1374 C GLN A 88 1.622 -1.268 -11.785 1.00 0.00 C ATOM 1375 O GLN A 88 1.035 -2.165 -11.215 1.00 0.00 O ATOM 1376 CB GLN A 88 4.131 -1.336 -11.575 1.00 0.00 C ATOM 1377 CG GLN A 88 5.065 -2.541 -11.701 1.00 0.00 C ATOM 1378 CD GLN A 88 5.639 -2.597 -13.119 1.00 0.00 C ATOM 1379 OE1 GLN A 88 5.402 -3.542 -13.845 1.00 0.00 O ATOM 1380 NE2 GLN A 88 6.391 -1.618 -13.546 1.00 0.00 N ATOM 1381 H GLN A 88 3.749 0.270 -13.411 1.00 0.00 H ATOM 1382 HA GLN A 88 2.956 -2.490 -12.970 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.667 -0.435 -11.838 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.777 -1.261 -10.560 1.00 0.00 H ATOM 1385 1HG GLN A 88 5.872 -2.447 -10.988 1.00 0.00 H ATOM 1386 2HG GLN A 88 4.514 -3.448 -11.502 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 6.583 -0.856 -12.959 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 6.762 -1.645 -14.452 1.00 0.00 H ATOM 1389 N PHE A 89 1.153 -0.048 -11.817 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.133 0.284 -11.145 1.00 0.00 C ATOM 1391 C PHE A 89 -1.307 -0.169 -12.022 1.00 0.00 C ATOM 1392 O PHE A 89 -2.270 -0.732 -11.536 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.112 1.810 -10.986 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.521 2.350 -10.901 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.051 2.737 -9.665 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.296 2.464 -12.062 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -3.356 3.239 -9.590 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.600 2.966 -11.987 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.130 3.353 -10.751 1.00 0.00 C ATOM 1400 H PHE A 89 1.646 0.651 -12.295 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.183 -0.188 -10.176 1.00 0.00 H ATOM 1402 1HB PHE A 89 0.424 2.066 -10.084 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.387 2.248 -11.834 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -1.454 2.648 -8.771 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -1.886 2.166 -13.017 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -3.766 3.538 -8.636 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.197 3.053 -12.883 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.137 3.741 -10.694 1.00 0.00 H ATOM 1409 N GLU A 90 -1.241 0.063 -13.310 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.376 -0.380 -14.180 1.00 0.00 C ATOM 1411 C GLU A 90 -2.627 -1.860 -13.920 1.00 0.00 C ATOM 1412 O GLU A 90 -3.751 -2.316 -13.852 1.00 0.00 O ATOM 1413 CB GLU A 90 -1.978 -0.175 -15.659 1.00 0.00 C ATOM 1414 CG GLU A 90 -0.683 0.624 -15.819 1.00 0.00 C ATOM 1415 CD GLU A 90 -0.539 1.081 -17.273 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -0.605 2.278 -17.508 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -0.366 0.228 -18.128 1.00 0.00 O ATOM 1418 H GLU A 90 -0.459 0.510 -13.692 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.264 0.191 -13.952 1.00 0.00 H ATOM 1420 1HB GLU A 90 -1.850 -1.138 -16.124 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.772 0.352 -16.156 1.00 0.00 H ATOM 1422 1HG GLU A 90 -0.708 1.484 -15.172 1.00 0.00 H ATOM 1423 2HG GLU A 90 0.154 0.000 -15.558 1.00 0.00 H ATOM 1424 N THR A 91 -1.573 -2.609 -13.772 1.00 0.00 N ATOM 1425 CA THR A 91 -1.719 -4.069 -13.510 1.00 0.00 C ATOM 1426 C THR A 91 -2.649 -4.305 -12.316 1.00 0.00 C ATOM 1427 O THR A 91 -3.468 -5.204 -12.325 1.00 0.00 O ATOM 1428 CB THR A 91 -0.305 -4.556 -13.194 1.00 0.00 C ATOM 1429 OG1 THR A 91 0.617 -3.934 -14.079 1.00 0.00 O ATOM 1430 CG2 THR A 91 -0.236 -6.074 -13.365 1.00 0.00 C ATOM 1431 H THR A 91 -0.680 -2.205 -13.832 1.00 0.00 H ATOM 1432 HA THR A 91 -2.096 -4.573 -14.385 1.00 0.00 H ATOM 1433 HB THR A 91 -0.054 -4.301 -12.177 1.00 0.00 H ATOM 1434 HG1 THR A 91 0.225 -3.921 -14.955 1.00 0.00 H ATOM 1435 1HG2 THR A 91 -0.810 -6.365 -14.232 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -0.642 -6.553 -12.486 1.00 0.00 H ATOM 1437 3HG2 THR A 91 0.792 -6.375 -13.495 1.00 0.00 H ATOM 1438 N PHE A 92 -2.538 -3.503 -11.292 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.422 -3.679 -10.109 1.00 0.00 C ATOM 1440 C PHE A 92 -4.827 -3.163 -10.445 1.00 0.00 C ATOM 1441 O PHE A 92 -5.808 -3.563 -9.848 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.758 -2.849 -9.008 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.775 -2.447 -7.974 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -4.324 -3.406 -7.117 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -4.165 -1.110 -7.871 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -5.266 -3.026 -6.155 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -5.107 -0.727 -6.910 1.00 0.00 C ATOM 1448 CZ PHE A 92 -5.658 -1.686 -6.050 1.00 0.00 C ATOM 1449 H PHE A 92 -1.880 -2.777 -11.303 1.00 0.00 H ATOM 1450 HA PHE A 92 -3.462 -4.718 -9.819 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.985 -3.437 -8.537 1.00 0.00 H ATOM 1452 2HB PHE A 92 -2.319 -1.963 -9.442 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -4.022 -4.439 -7.199 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -3.736 -0.375 -8.538 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -5.692 -3.766 -5.492 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -5.407 0.308 -6.830 1.00 0.00 H ATOM 1457 HZ PHE A 92 -6.384 -1.391 -5.308 1.00 0.00 H ATOM 1458 N ASP A 93 -4.925 -2.286 -11.408 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.259 -1.749 -11.801 1.00 0.00 C ATOM 1460 C ASP A 93 -7.000 -2.781 -12.641 1.00 0.00 C ATOM 1461 O ASP A 93 -8.104 -3.177 -12.322 1.00 0.00 O ATOM 1462 CB ASP A 93 -5.956 -0.504 -12.635 1.00 0.00 C ATOM 1463 CG ASP A 93 -7.015 0.565 -12.370 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -6.658 1.607 -11.847 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -8.167 0.322 -12.692 1.00 0.00 O ATOM 1466 H ASP A 93 -4.121 -1.987 -11.881 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.839 -1.490 -10.931 1.00 0.00 H ATOM 1468 1HB ASP A 93 -4.981 -0.125 -12.367 1.00 0.00 H ATOM 1469 2HB ASP A 93 -5.963 -0.763 -13.683 1.00 0.00 H ATOM 1470 N SER A 94 -6.401 -3.234 -13.703 1.00 0.00 N ATOM 1471 CA SER A 94 -7.088 -4.255 -14.535 1.00 0.00 C ATOM 1472 C SER A 94 -7.553 -5.379 -13.617 1.00 0.00 C ATOM 1473 O SER A 94 -8.645 -5.893 -13.745 1.00 0.00 O ATOM 1474 CB SER A 94 -6.034 -4.749 -15.527 1.00 0.00 C ATOM 1475 OG SER A 94 -4.952 -3.828 -15.561 1.00 0.00 O ATOM 1476 H SER A 94 -5.504 -2.914 -13.944 1.00 0.00 H ATOM 1477 HA SER A 94 -7.928 -3.821 -15.054 1.00 0.00 H ATOM 1478 1HB SER A 94 -5.669 -5.715 -15.217 1.00 0.00 H ATOM 1479 2HB SER A 94 -6.478 -4.834 -16.510 1.00 0.00 H ATOM 1480 HG SER A 94 -5.157 -3.153 -16.212 1.00 0.00 H ATOM 1481 N LYS A 95 -6.740 -5.733 -12.661 1.00 0.00 N ATOM 1482 CA LYS A 95 -7.143 -6.786 -11.699 1.00 0.00 C ATOM 1483 C LYS A 95 -8.400 -6.330 -10.976 1.00 0.00 C ATOM 1484 O LYS A 95 -9.413 -7.003 -10.950 1.00 0.00 O ATOM 1485 CB LYS A 95 -5.984 -6.851 -10.713 1.00 0.00 C ATOM 1486 CG LYS A 95 -5.350 -8.222 -10.789 1.00 0.00 C ATOM 1487 CD LYS A 95 -3.898 -8.140 -10.324 1.00 0.00 C ATOM 1488 CE LYS A 95 -2.966 -8.332 -11.522 1.00 0.00 C ATOM 1489 NZ LYS A 95 -2.845 -9.808 -11.689 1.00 0.00 N ATOM 1490 H LYS A 95 -5.875 -5.286 -12.559 1.00 0.00 H ATOM 1491 HA LYS A 95 -7.284 -7.736 -12.187 1.00 0.00 H ATOM 1492 1HB LYS A 95 -5.252 -6.097 -10.964 1.00 0.00 H ATOM 1493 2HB LYS A 95 -6.351 -6.679 -9.711 1.00 0.00 H ATOM 1494 1HG LYS A 95 -5.901 -8.899 -10.157 1.00 0.00 H ATOM 1495 2HG LYS A 95 -5.386 -8.564 -11.808 1.00 0.00 H ATOM 1496 1HD LYS A 95 -3.717 -7.172 -9.879 1.00 0.00 H ATOM 1497 2HD LYS A 95 -3.708 -8.914 -9.595 1.00 0.00 H ATOM 1498 1HE LYS A 95 -3.397 -7.884 -12.408 1.00 0.00 H ATOM 1499 2HE LYS A 95 -1.997 -7.903 -11.317 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -1.952 -10.132 -11.268 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -2.859 -10.043 -12.702 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -3.641 -10.278 -11.213 1.00 0.00 H ATOM 1503 N LEU A 96 -8.323 -5.171 -10.400 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.485 -4.607 -9.672 1.00 0.00 C ATOM 1505 C LEU A 96 -10.686 -4.488 -10.613 1.00 0.00 C ATOM 1506 O LEU A 96 -11.814 -4.710 -10.220 1.00 0.00 O ATOM 1507 CB LEU A 96 -9.013 -3.225 -9.220 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.838 -3.208 -7.700 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.320 -1.835 -7.264 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -10.185 -3.481 -7.027 1.00 0.00 C ATOM 1511 H LEU A 96 -7.486 -4.665 -10.453 1.00 0.00 H ATOM 1512 HA LEU A 96 -9.731 -5.214 -8.815 1.00 0.00 H ATOM 1513 1HB LEU A 96 -8.069 -2.999 -9.694 1.00 0.00 H ATOM 1514 2HB LEU A 96 -9.743 -2.487 -9.506 1.00 0.00 H ATOM 1515 HG LEU A 96 -8.127 -3.968 -7.412 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -7.447 -1.578 -7.847 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -8.057 -1.865 -6.217 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -9.089 -1.093 -7.422 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -10.912 -2.762 -7.371 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -10.075 -3.396 -5.955 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -10.516 -4.478 -7.277 1.00 0.00 H ATOM 1522 N ARG A 97 -10.461 -4.142 -11.856 1.00 0.00 N ATOM 1523 CA ARG A 97 -11.613 -4.022 -12.795 1.00 0.00 C ATOM 1524 C ARG A 97 -12.460 -5.294 -12.749 1.00 0.00 C ATOM 1525 O ARG A 97 -13.636 -5.279 -13.050 1.00 0.00 O ATOM 1526 CB ARG A 97 -11.001 -3.858 -14.185 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.514 -2.421 -14.380 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.744 -2.323 -15.698 1.00 0.00 C ATOM 1529 NE ARG A 97 -8.536 -1.515 -15.382 1.00 0.00 N ATOM 1530 CZ ARG A 97 -7.789 -1.057 -16.349 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -6.993 -1.865 -16.997 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -7.837 0.207 -16.668 1.00 0.00 N ATOM 1533 H ARG A 97 -9.543 -3.965 -12.168 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.212 -3.162 -12.550 1.00 0.00 H ATOM 1535 1HB ARG A 97 -10.170 -4.538 -14.295 1.00 0.00 H ATOM 1536 2HB ARG A 97 -11.750 -4.083 -14.930 1.00 0.00 H ATOM 1537 1HG ARG A 97 -11.362 -1.755 -14.411 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.863 -2.144 -13.564 1.00 0.00 H ATOM 1539 1HD ARG A 97 -9.461 -3.310 -16.039 1.00 0.00 H ATOM 1540 2HD ARG A 97 -10.339 -1.821 -16.446 1.00 0.00 H ATOM 1541 HE ARG A 97 -8.302 -1.327 -14.449 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -6.957 -2.834 -16.751 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -6.423 -1.516 -17.740 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -8.446 0.826 -16.172 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -7.265 0.558 -17.410 1.00 0.00 H ATOM 1546 N LYS A 98 -11.872 -6.398 -12.382 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.651 -7.664 -12.329 1.00 0.00 C ATOM 1548 C LYS A 98 -13.467 -7.728 -11.046 1.00 0.00 C ATOM 1549 O LYS A 98 -14.397 -8.500 -10.919 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.606 -8.775 -12.378 1.00 0.00 C ATOM 1551 CG LYS A 98 -10.604 -8.486 -13.500 1.00 0.00 C ATOM 1552 CD LYS A 98 -11.313 -8.570 -14.851 1.00 0.00 C ATOM 1553 CE LYS A 98 -10.346 -8.157 -15.963 1.00 0.00 C ATOM 1554 NZ LYS A 98 -10.952 -8.682 -17.217 1.00 0.00 N ATOM 1555 H LYS A 98 -10.921 -6.399 -12.150 1.00 0.00 H ATOM 1556 HA LYS A 98 -13.301 -7.724 -13.172 1.00 0.00 H ATOM 1557 1HB LYS A 98 -11.086 -8.820 -11.433 1.00 0.00 H ATOM 1558 2HB LYS A 98 -12.093 -9.719 -12.567 1.00 0.00 H ATOM 1559 1HG LYS A 98 -10.192 -7.497 -13.371 1.00 0.00 H ATOM 1560 2HG LYS A 98 -9.811 -9.210 -13.465 1.00 0.00 H ATOM 1561 1HD LYS A 98 -11.646 -9.584 -15.019 1.00 0.00 H ATOM 1562 2HD LYS A 98 -12.164 -7.905 -14.851 1.00 0.00 H ATOM 1563 1HE LYS A 98 -10.261 -7.079 -16.004 1.00 0.00 H ATOM 1564 2HE LYS A 98 -9.377 -8.604 -15.805 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -11.797 -8.125 -17.454 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -11.220 -9.679 -17.082 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -10.264 -8.609 -17.993 1.00 0.00 H ATOM 1568 N ILE A 99 -13.138 -6.904 -10.110 1.00 0.00 N ATOM 1569 CA ILE A 99 -13.900 -6.878 -8.834 1.00 0.00 C ATOM 1570 C ILE A 99 -14.788 -5.635 -8.817 1.00 0.00 C ATOM 1571 O ILE A 99 -15.627 -5.465 -7.956 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.840 -6.801 -7.738 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -11.727 -7.807 -8.038 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.476 -7.135 -6.387 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.694 -7.784 -6.909 1.00 0.00 C ATOM 1576 H ILE A 99 -12.398 -6.282 -10.254 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.492 -7.772 -8.723 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.428 -5.802 -7.707 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -12.152 -8.798 -8.116 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -11.248 -7.545 -8.970 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -12.769 -6.932 -5.597 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -13.749 -8.179 -6.368 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -14.360 -6.530 -6.245 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -11.142 -8.160 -6.001 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.357 -6.770 -6.751 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -9.852 -8.405 -7.177 1.00 0.00 H ATOM 1587 N PHE A 100 -14.594 -4.761 -9.768 1.00 0.00 N ATOM 1588 CA PHE A 100 -15.408 -3.518 -9.819 1.00 0.00 C ATOM 1589 C PHE A 100 -15.924 -3.271 -11.239 1.00 0.00 C ATOM 1590 O PHE A 100 -16.626 -2.315 -11.490 1.00 0.00 O ATOM 1591 CB PHE A 100 -14.438 -2.419 -9.409 1.00 0.00 C ATOM 1592 CG PHE A 100 -14.897 -1.805 -8.112 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -14.402 -2.296 -6.901 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -15.815 -0.749 -8.120 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -14.825 -1.731 -5.691 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -16.239 -0.184 -6.912 1.00 0.00 C ATOM 1597 CZ PHE A 100 -15.745 -0.675 -5.698 1.00 0.00 C ATOM 1598 H PHE A 100 -13.903 -4.918 -10.445 1.00 0.00 H ATOM 1599 HA PHE A 100 -16.226 -3.570 -9.118 1.00 0.00 H ATOM 1600 1HB PHE A 100 -13.451 -2.839 -9.279 1.00 0.00 H ATOM 1601 2HB PHE A 100 -14.408 -1.666 -10.176 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -13.694 -3.112 -6.901 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -16.196 -0.372 -9.057 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -14.443 -2.110 -4.755 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -16.949 0.631 -6.917 1.00 0.00 H ATOM 1606 HZ PHE A 100 -16.071 -0.238 -4.765 1.00 0.00 H ATOM 1607 N ASN A 101 -15.577 -4.124 -12.168 1.00 0.00 N ATOM 1608 CA ASN A 101 -16.042 -3.950 -13.578 1.00 0.00 C ATOM 1609 C ASN A 101 -15.605 -2.594 -14.142 1.00 0.00 C ATOM 1610 O ASN A 101 -16.024 -2.189 -15.208 1.00 0.00 O ATOM 1611 CB ASN A 101 -17.553 -4.020 -13.477 1.00 0.00 C ATOM 1612 CG ASN A 101 -18.181 -3.679 -14.830 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -18.455 -2.531 -15.113 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -18.426 -4.637 -15.684 1.00 0.00 N ATOM 1615 H ASN A 101 -15.015 -4.884 -11.938 1.00 0.00 H ATOM 1616 HA ASN A 101 -15.676 -4.753 -14.197 1.00 0.00 H ATOM 1617 1HB ASN A 101 -17.847 -5.015 -13.178 1.00 0.00 H ATOM 1618 2HB ASN A 101 -17.877 -3.313 -12.739 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -18.207 -5.565 -15.455 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -18.826 -4.429 -16.553 1.00 0.00 H ATOM 1621 N ASN A 102 -14.762 -1.896 -13.439 1.00 0.00 N ATOM 1622 CA ASN A 102 -14.286 -0.571 -13.931 1.00 0.00 C ATOM 1623 C ASN A 102 -12.878 -0.286 -13.399 1.00 0.00 C ATOM 1624 O ASN A 102 -12.303 -1.085 -12.688 1.00 0.00 O ATOM 1625 CB ASN A 102 -15.287 0.456 -13.394 1.00 0.00 C ATOM 1626 CG ASN A 102 -15.528 0.236 -11.897 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -16.643 -0.010 -11.484 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -14.531 0.334 -11.060 1.00 0.00 N ATOM 1629 H ASN A 102 -14.437 -2.248 -12.593 1.00 0.00 H ATOM 1630 HA ASN A 102 -14.287 -0.552 -15.009 1.00 0.00 H ATOM 1631 1HB ASN A 102 -14.894 1.445 -13.550 1.00 0.00 H ATOM 1632 2HB ASN A 102 -16.222 0.353 -13.925 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -13.634 0.548 -11.386 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -14.682 0.193 -10.102 1.00 0.00 H ATOM 1635 N GLY A 103 -12.314 0.843 -13.736 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.940 1.160 -13.249 1.00 0.00 C ATOM 1637 C GLY A 103 -11.021 2.059 -12.017 1.00 0.00 C ATOM 1638 O GLY A 103 -12.054 2.620 -11.711 1.00 0.00 O ATOM 1639 H GLY A 103 -12.791 1.481 -14.309 1.00 0.00 H ATOM 1640 1HA GLY A 103 -10.431 0.243 -12.992 1.00 0.00 H ATOM 1641 2HA GLY A 103 -10.393 1.670 -14.026 1.00 0.00 H ATOM 1642 N LEU A 104 -9.936 2.204 -11.307 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.954 3.072 -10.099 1.00 0.00 C ATOM 1644 C LEU A 104 -10.541 4.437 -10.462 1.00 0.00 C ATOM 1645 O LEU A 104 -11.201 5.074 -9.664 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.489 3.200 -9.680 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.184 2.188 -8.574 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.016 0.797 -9.184 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.889 2.590 -7.865 1.00 0.00 C ATOM 1650 H LEU A 104 -9.111 1.747 -11.571 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.527 2.610 -9.312 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.852 3.006 -10.531 1.00 0.00 H ATOM 1653 2HB LEU A 104 -8.305 4.196 -9.312 1.00 0.00 H ATOM 1654 HG LEU A 104 -8.997 2.176 -7.863 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -7.894 0.886 -10.252 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -8.892 0.202 -8.973 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -7.145 0.319 -8.761 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.162 2.912 -8.596 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.500 1.743 -7.320 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -7.091 3.398 -7.177 1.00 0.00 H ATOM 1661 N ARG A 105 -10.311 4.885 -11.666 1.00 0.00 N ATOM 1662 CA ARG A 105 -10.860 6.204 -12.094 1.00 0.00 C ATOM 1663 C ARG A 105 -12.389 6.194 -12.022 1.00 0.00 C ATOM 1664 O ARG A 105 -13.011 7.171 -11.650 1.00 0.00 O ATOM 1665 CB ARG A 105 -10.404 6.386 -13.541 1.00 0.00 C ATOM 1666 CG ARG A 105 -10.648 5.098 -14.322 1.00 0.00 C ATOM 1667 CD ARG A 105 -9.336 4.636 -14.954 1.00 0.00 C ATOM 1668 NE ARG A 105 -9.437 5.037 -16.384 1.00 0.00 N ATOM 1669 CZ ARG A 105 -8.381 5.467 -17.019 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -7.331 4.700 -17.133 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -8.375 6.663 -17.540 1.00 0.00 N ATOM 1672 H ARG A 105 -9.780 4.349 -12.290 1.00 0.00 H ATOM 1673 HA ARG A 105 -10.458 6.990 -11.485 1.00 0.00 H ATOM 1674 1HB ARG A 105 -10.965 7.189 -13.992 1.00 0.00 H ATOM 1675 2HB ARG A 105 -9.353 6.623 -13.559 1.00 0.00 H ATOM 1676 1HG ARG A 105 -11.014 4.337 -13.654 1.00 0.00 H ATOM 1677 2HG ARG A 105 -11.375 5.280 -15.098 1.00 0.00 H ATOM 1678 1HD ARG A 105 -8.501 5.131 -14.476 1.00 0.00 H ATOM 1679 2HD ARG A 105 -9.238 3.565 -14.875 1.00 0.00 H ATOM 1680 HE ARG A 105 -10.298 4.979 -16.850 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -7.336 3.783 -16.733 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -6.523 5.029 -17.619 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -9.180 7.249 -17.454 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -7.565 6.993 -18.027 1.00 0.00 H ATOM 1685 N ASP A 106 -13.000 5.095 -12.373 1.00 0.00 N ATOM 1686 CA ASP A 106 -14.484 5.017 -12.326 1.00 0.00 C ATOM 1687 C ASP A 106 -14.950 5.016 -10.872 1.00 0.00 C ATOM 1688 O ASP A 106 -16.063 5.394 -10.563 1.00 0.00 O ATOM 1689 CB ASP A 106 -14.833 3.692 -13.004 1.00 0.00 C ATOM 1690 CG ASP A 106 -16.343 3.619 -13.242 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -16.744 2.942 -14.174 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -17.073 4.242 -12.488 1.00 0.00 O ATOM 1693 H ASP A 106 -12.483 4.321 -12.663 1.00 0.00 H ATOM 1694 HA ASP A 106 -14.925 5.837 -12.868 1.00 0.00 H ATOM 1695 1HB ASP A 106 -14.316 3.627 -13.950 1.00 0.00 H ATOM 1696 2HB ASP A 106 -14.530 2.872 -12.371 1.00 0.00 H ATOM 1697 N LEU A 107 -14.100 4.599 -9.977 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.491 4.580 -8.538 1.00 0.00 C ATOM 1699 C LEU A 107 -14.892 5.987 -8.094 1.00 0.00 C ATOM 1700 O LEU A 107 -15.903 6.185 -7.449 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.244 4.117 -7.783 1.00 0.00 C ATOM 1702 CG LEU A 107 -12.809 2.744 -8.294 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -11.735 2.177 -7.366 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.013 1.801 -8.315 1.00 0.00 C ATOM 1705 H LEU A 107 -13.202 4.303 -10.252 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.301 3.888 -8.375 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.445 4.829 -7.937 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.467 4.051 -6.729 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.406 2.843 -9.293 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.122 1.475 -7.911 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -12.208 1.674 -6.535 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -11.119 2.982 -6.996 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.477 1.788 -7.340 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -13.684 0.804 -8.571 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -14.726 2.143 -9.050 1.00 0.00 H ATOM 1716 N GLN A 108 -14.106 6.968 -8.442 1.00 0.00 N ATOM 1717 CA GLN A 108 -14.434 8.368 -8.052 1.00 0.00 C ATOM 1718 C GLN A 108 -14.904 9.150 -9.280 1.00 0.00 C ATOM 1719 O GLN A 108 -14.340 9.039 -10.351 1.00 0.00 O ATOM 1720 CB GLN A 108 -13.126 8.947 -7.517 1.00 0.00 C ATOM 1721 CG GLN A 108 -12.132 9.108 -8.669 1.00 0.00 C ATOM 1722 CD GLN A 108 -10.803 9.636 -8.128 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -10.078 8.921 -7.463 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -10.450 10.866 -8.382 1.00 0.00 N ATOM 1725 H GLN A 108 -13.298 6.784 -8.966 1.00 0.00 H ATOM 1726 HA GLN A 108 -15.188 8.379 -7.282 1.00 0.00 H ATOM 1727 1HB GLN A 108 -13.316 9.912 -7.069 1.00 0.00 H ATOM 1728 2HB GLN A 108 -12.711 8.281 -6.777 1.00 0.00 H ATOM 1729 1HG GLN A 108 -11.974 8.149 -9.144 1.00 0.00 H ATOM 1730 2HG GLN A 108 -12.530 9.806 -9.389 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -11.037 11.444 -8.915 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -9.599 11.213 -8.041 1.00 0.00 H ATOM 1733 N ASN A 109 -15.932 9.938 -9.137 1.00 0.00 N ATOM 1734 CA ASN A 109 -16.436 10.723 -10.301 1.00 0.00 C ATOM 1735 C ASN A 109 -17.162 11.982 -9.823 1.00 0.00 C ATOM 1736 O ASN A 109 -17.898 12.604 -10.565 1.00 0.00 O ATOM 1737 CB ASN A 109 -17.405 9.786 -11.020 1.00 0.00 C ATOM 1738 CG ASN A 109 -17.239 9.940 -12.533 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -18.128 10.420 -13.208 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -16.129 9.549 -13.099 1.00 0.00 N ATOM 1741 H ASN A 109 -16.374 10.012 -8.267 1.00 0.00 H ATOM 1742 HA ASN A 109 -15.622 10.985 -10.959 1.00 0.00 H ATOM 1743 1HB ASN A 109 -17.195 8.764 -10.736 1.00 0.00 H ATOM 1744 2HB ASN A 109 -18.418 10.035 -10.744 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -15.411 9.163 -12.555 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -16.013 9.644 -14.067 1.00 0.00 H ATOM 1747 N GLY A 110 -16.963 12.365 -8.594 1.00 0.00 N ATOM 1748 CA GLY A 110 -17.642 13.584 -8.077 1.00 0.00 C ATOM 1749 C GLY A 110 -18.411 13.239 -6.802 1.00 0.00 C ATOM 1750 O GLY A 110 -19.623 13.169 -6.796 1.00 0.00 O ATOM 1751 H GLY A 110 -16.364 11.852 -8.012 1.00 0.00 H ATOM 1752 1HA GLY A 110 -16.903 14.342 -7.861 1.00 0.00 H ATOM 1753 2HA GLY A 110 -18.333 13.955 -8.819 1.00 0.00 H ATOM 1754 N ARG A 111 -17.713 13.026 -5.721 1.00 0.00 N ATOM 1755 CA ARG A 111 -18.402 12.689 -4.441 1.00 0.00 C ATOM 1756 C ARG A 111 -17.769 13.468 -3.285 1.00 0.00 C ATOM 1757 O ARG A 111 -18.059 14.629 -3.077 1.00 0.00 O ATOM 1758 CB ARG A 111 -18.257 11.162 -4.252 1.00 0.00 C ATOM 1759 CG ARG A 111 -17.130 10.592 -5.131 1.00 0.00 C ATOM 1760 CD ARG A 111 -15.784 11.203 -4.733 1.00 0.00 C ATOM 1761 NE ARG A 111 -14.983 11.201 -5.986 1.00 0.00 N ATOM 1762 CZ ARG A 111 -14.136 12.164 -6.221 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -12.914 12.079 -5.773 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -14.513 13.215 -6.900 1.00 0.00 N ATOM 1765 H ARG A 111 -16.737 13.090 -5.748 1.00 0.00 H ATOM 1766 HA ARG A 111 -19.441 12.940 -4.509 1.00 0.00 H ATOM 1767 1HB ARG A 111 -18.054 10.941 -3.218 1.00 0.00 H ATOM 1768 2HB ARG A 111 -19.183 10.692 -4.527 1.00 0.00 H ATOM 1769 1HG ARG A 111 -17.086 9.520 -5.005 1.00 0.00 H ATOM 1770 2HG ARG A 111 -17.333 10.822 -6.167 1.00 0.00 H ATOM 1771 1HD ARG A 111 -15.918 12.212 -4.372 1.00 0.00 H ATOM 1772 2HD ARG A 111 -15.301 10.596 -3.984 1.00 0.00 H ATOM 1773 HE ARG A 111 -15.092 10.475 -6.636 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -12.628 11.275 -5.251 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -12.263 12.816 -5.952 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -15.450 13.281 -7.241 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -13.862 13.953 -7.080 1.00 0.00 H ATOM 1778 N ASP A 112 -16.914 12.846 -2.537 1.00 0.00 N ATOM 1779 CA ASP A 112 -16.264 13.555 -1.397 1.00 0.00 C ATOM 1780 C ASP A 112 -14.836 13.042 -1.194 1.00 0.00 C ATOM 1781 O ASP A 112 -14.339 12.982 -0.087 1.00 0.00 O ATOM 1782 CB ASP A 112 -17.129 13.226 -0.179 1.00 0.00 C ATOM 1783 CG ASP A 112 -18.479 13.934 -0.303 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -18.674 14.921 0.387 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -19.296 13.479 -1.087 1.00 0.00 O ATOM 1786 H ASP A 112 -16.698 11.918 -2.725 1.00 0.00 H ATOM 1787 HA ASP A 112 -16.261 14.620 -1.568 1.00 0.00 H ATOM 1788 1HB ASP A 112 -17.286 12.158 -0.128 1.00 0.00 H ATOM 1789 2HB ASP A 112 -16.630 13.560 0.717 1.00 0.00 H ATOM 1790 N GLU A 113 -14.168 12.674 -2.254 1.00 0.00 N ATOM 1791 CA GLU A 113 -12.771 12.170 -2.114 1.00 0.00 C ATOM 1792 C GLU A 113 -12.727 10.975 -1.156 1.00 0.00 C ATOM 1793 O GLU A 113 -13.748 10.450 -0.757 1.00 0.00 O ATOM 1794 CB GLU A 113 -11.987 13.349 -1.537 1.00 0.00 C ATOM 1795 CG GLU A 113 -11.264 14.086 -2.667 1.00 0.00 C ATOM 1796 CD GLU A 113 -12.053 15.340 -3.044 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -11.824 16.368 -2.426 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -12.871 15.254 -3.945 1.00 0.00 O ATOM 1799 H GLU A 113 -14.583 12.730 -3.139 1.00 0.00 H ATOM 1800 HA GLU A 113 -12.370 11.897 -3.077 1.00 0.00 H ATOM 1801 1HB GLU A 113 -12.669 14.026 -1.044 1.00 0.00 H ATOM 1802 2HB GLU A 113 -11.262 12.985 -0.825 1.00 0.00 H ATOM 1803 1HG GLU A 113 -10.274 14.367 -2.337 1.00 0.00 H ATOM 1804 2HG GLU A 113 -11.188 13.439 -3.528 1.00 0.00 H ATOM 1805 N ASN A 114 -11.553 10.544 -0.783 1.00 0.00 N ATOM 1806 CA ASN A 114 -11.442 9.384 0.150 1.00 0.00 C ATOM 1807 C ASN A 114 -12.422 8.279 -0.254 1.00 0.00 C ATOM 1808 O ASN A 114 -13.564 8.267 0.159 1.00 0.00 O ATOM 1809 CB ASN A 114 -11.806 9.944 1.524 1.00 0.00 C ATOM 1810 CG ASN A 114 -11.924 8.796 2.526 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -10.962 8.446 3.183 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -13.070 8.189 2.674 1.00 0.00 N ATOM 1813 H ASN A 114 -10.741 10.984 -1.116 1.00 0.00 H ATOM 1814 HA ASN A 114 -10.432 9.007 0.163 1.00 0.00 H ATOM 1815 1HB ASN A 114 -11.035 10.631 1.848 1.00 0.00 H ATOM 1816 2HB ASN A 114 -12.749 10.464 1.464 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -13.845 8.471 2.145 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -13.154 7.450 3.312 1.00 0.00 H ATOM 1819 N LEU A 115 -11.982 7.349 -1.058 1.00 0.00 N ATOM 1820 CA LEU A 115 -12.888 6.244 -1.487 1.00 0.00 C ATOM 1821 C LEU A 115 -13.271 5.378 -0.284 1.00 0.00 C ATOM 1822 O LEU A 115 -14.357 5.486 0.248 1.00 0.00 O ATOM 1823 CB LEU A 115 -12.070 5.429 -2.490 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.737 6.297 -3.704 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.838 5.509 -4.657 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -13.030 6.684 -4.425 1.00 0.00 C ATOM 1827 H LEU A 115 -11.057 7.377 -1.380 1.00 0.00 H ATOM 1828 HA LEU A 115 -13.770 6.640 -1.964 1.00 0.00 H ATOM 1829 1HB LEU A 115 -11.154 5.096 -2.022 1.00 0.00 H ATOM 1830 2HB LEU A 115 -12.643 4.572 -2.811 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.221 7.189 -3.378 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -10.001 6.123 -4.954 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -11.404 5.223 -5.531 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.475 4.623 -4.158 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -13.759 5.897 -4.304 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -12.826 6.827 -5.476 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -13.415 7.601 -4.005 1.00 0.00 H ATOM 1838 N SER A 116 -12.384 4.522 0.148 1.00 0.00 N ATOM 1839 CA SER A 116 -12.695 3.650 1.316 1.00 0.00 C ATOM 1840 C SER A 116 -14.131 3.125 1.222 1.00 0.00 C ATOM 1841 O SER A 116 -14.992 3.508 1.989 1.00 0.00 O ATOM 1842 CB SER A 116 -12.536 4.554 2.535 1.00 0.00 C ATOM 1843 OG SER A 116 -11.199 5.034 2.594 1.00 0.00 O ATOM 1844 H SER A 116 -11.514 4.453 -0.298 1.00 0.00 H ATOM 1845 HA SER A 116 -11.995 2.830 1.371 1.00 0.00 H ATOM 1846 1HB SER A 116 -13.210 5.390 2.456 1.00 0.00 H ATOM 1847 2HB SER A 116 -12.768 3.992 3.431 1.00 0.00 H ATOM 1848 HG SER A 116 -11.050 5.588 1.826 1.00 0.00 H ATOM 1849 N GLN A 117 -14.396 2.253 0.288 1.00 0.00 N ATOM 1850 CA GLN A 117 -15.776 1.709 0.150 1.00 0.00 C ATOM 1851 C GLN A 117 -15.910 0.403 0.940 1.00 0.00 C ATOM 1852 O GLN A 117 -16.540 0.356 1.978 1.00 0.00 O ATOM 1853 CB GLN A 117 -15.951 1.456 -1.347 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.108 2.793 -2.073 1.00 0.00 C ATOM 1855 CD GLN A 117 -15.379 2.733 -3.412 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -14.248 2.296 -3.483 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -15.983 3.160 -4.485 1.00 0.00 N ATOM 1858 H GLN A 117 -13.688 1.956 -0.321 1.00 0.00 H ATOM 1859 HA GLN A 117 -16.503 2.431 0.490 1.00 0.00 H ATOM 1860 1HB GLN A 117 -15.082 0.938 -1.729 1.00 0.00 H ATOM 1861 2HB GLN A 117 -16.832 0.852 -1.512 1.00 0.00 H ATOM 1862 1HG GLN A 117 -17.156 2.990 -2.245 1.00 0.00 H ATOM 1863 2HG GLN A 117 -15.687 3.582 -1.471 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -16.896 3.514 -4.425 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -15.528 3.124 -5.348 1.00 0.00 H ATOM 1866 N TYR A 118 -15.321 -0.656 0.457 1.00 0.00 N ATOM 1867 CA TYR A 118 -15.414 -1.957 1.181 1.00 0.00 C ATOM 1868 C TYR A 118 -14.070 -2.297 1.832 1.00 0.00 C ATOM 1869 O TYR A 118 -13.925 -3.309 2.489 1.00 0.00 O ATOM 1870 CB TYR A 118 -15.769 -2.982 0.100 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.991 -4.346 0.723 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -15.975 -5.491 -0.083 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -16.215 -4.466 2.101 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -16.184 -6.754 0.487 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -16.423 -5.728 2.671 1.00 0.00 C ATOM 1876 CZ TYR A 118 -16.408 -6.872 1.865 1.00 0.00 C ATOM 1877 OH TYR A 118 -16.616 -8.115 2.427 1.00 0.00 O ATOM 1878 H TYR A 118 -14.818 -0.598 -0.382 1.00 0.00 H ATOM 1879 HA TYR A 118 -16.197 -1.918 1.923 1.00 0.00 H ATOM 1880 1HB TYR A 118 -16.671 -2.670 -0.407 1.00 0.00 H ATOM 1881 2HB TYR A 118 -14.961 -3.044 -0.615 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -15.802 -5.401 -1.145 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -16.228 -3.585 2.726 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -16.172 -7.637 -0.135 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -16.596 -5.818 3.733 1.00 0.00 H ATOM 1886 HH TYR A 118 -16.029 -8.739 1.994 1.00 0.00 H ATOM 1887 N GLY A 119 -13.085 -1.455 1.657 1.00 0.00 N ATOM 1888 CA GLY A 119 -11.750 -1.729 2.266 1.00 0.00 C ATOM 1889 C GLY A 119 -10.729 -1.999 1.159 1.00 0.00 C ATOM 1890 O GLY A 119 -9.657 -1.424 1.131 1.00 0.00 O ATOM 1891 H GLY A 119 -13.223 -0.644 1.124 1.00 0.00 H ATOM 1892 1HA GLY A 119 -11.438 -0.873 2.847 1.00 0.00 H ATOM 1893 2HA GLY A 119 -11.818 -2.595 2.907 1.00 0.00 H ATOM 1894 N ILE A 120 -11.052 -2.869 0.245 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.103 -3.180 -0.864 1.00 0.00 C ATOM 1896 C ILE A 120 -8.774 -3.697 -0.302 1.00 0.00 C ATOM 1897 O ILE A 120 -7.710 -3.321 -0.755 1.00 0.00 O ATOM 1898 CB ILE A 120 -9.896 -1.854 -1.597 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.257 -1.250 -1.955 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -9.098 -2.102 -2.880 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -11.049 0.048 -2.737 1.00 0.00 C ATOM 1902 H ILE A 120 -11.921 -3.321 0.285 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.534 -3.906 -1.533 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.352 -1.171 -0.961 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.814 -1.951 -2.560 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -11.806 -1.039 -1.049 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.352 -2.861 -2.698 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -8.612 -1.187 -3.186 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -9.766 -2.434 -3.661 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -10.286 0.641 -2.254 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -11.975 0.605 -2.763 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -10.740 -0.184 -3.745 1.00 0.00 H ATOM 1913 N VAL A 121 -8.825 -4.562 0.676 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.563 -5.110 1.257 1.00 0.00 C ATOM 1915 C VAL A 121 -6.584 -5.452 0.132 1.00 0.00 C ATOM 1916 O VAL A 121 -6.977 -5.924 -0.914 1.00 0.00 O ATOM 1917 CB VAL A 121 -7.989 -6.377 1.999 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -6.750 -7.161 2.437 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -8.808 -5.990 3.232 1.00 0.00 C ATOM 1920 H VAL A 121 -9.692 -4.857 1.025 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.122 -4.406 1.945 1.00 0.00 H ATOM 1922 HB VAL A 121 -8.589 -6.992 1.345 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -7.048 -8.138 2.786 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -6.251 -6.630 3.234 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -6.077 -7.268 1.600 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -8.201 -5.391 3.894 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -9.128 -6.884 3.746 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -9.673 -5.421 2.924 1.00 0.00 H ATOM 1929 N CYS A 122 -5.317 -5.212 0.325 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.343 -5.526 -0.760 1.00 0.00 C ATOM 1931 C CYS A 122 -2.927 -5.703 -0.196 1.00 0.00 C ATOM 1932 O CYS A 122 -2.445 -4.887 0.564 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.404 -4.312 -1.690 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.020 -4.366 -2.854 1.00 0.00 S ATOM 1935 H CYS A 122 -5.011 -4.820 1.170 1.00 0.00 H ATOM 1936 HA CYS A 122 -4.649 -6.410 -1.295 1.00 0.00 H ATOM 1937 1HB CYS A 122 -5.336 -4.325 -2.236 1.00 0.00 H ATOM 1938 2HB CYS A 122 -4.345 -3.407 -1.102 1.00 0.00 H ATOM 1939 HG CYS A 122 -2.590 -3.507 -2.844 1.00 0.00 H ATOM 1940 N LYS A 123 -2.250 -6.757 -0.580 1.00 0.00 N ATOM 1941 CA LYS A 123 -0.859 -6.970 -0.083 1.00 0.00 C ATOM 1942 C LYS A 123 0.126 -6.369 -1.089 1.00 0.00 C ATOM 1943 O LYS A 123 -0.219 -6.133 -2.230 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.691 -8.491 0.013 1.00 0.00 C ATOM 1945 CG LYS A 123 -0.380 -9.073 -1.371 1.00 0.00 C ATOM 1946 CD LYS A 123 -1.151 -10.379 -1.572 1.00 0.00 C ATOM 1947 CE LYS A 123 -1.037 -11.241 -0.313 1.00 0.00 C ATOM 1948 NZ LYS A 123 -1.129 -12.645 -0.801 1.00 0.00 N ATOM 1949 H LYS A 123 -2.648 -7.397 -1.208 1.00 0.00 H ATOM 1950 HA LYS A 123 -0.731 -6.517 0.889 1.00 0.00 H ATOM 1951 1HB LYS A 123 0.120 -8.719 0.689 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.603 -8.930 0.387 1.00 0.00 H ATOM 1953 1HG LYS A 123 -0.669 -8.363 -2.132 1.00 0.00 H ATOM 1954 2HG LYS A 123 0.679 -9.269 -1.449 1.00 0.00 H ATOM 1955 1HD LYS A 123 -2.191 -10.155 -1.762 1.00 0.00 H ATOM 1956 2HD LYS A 123 -0.738 -10.915 -2.413 1.00 0.00 H ATOM 1957 1HE LYS A 123 -0.086 -11.070 0.173 1.00 0.00 H ATOM 1958 2HE LYS A 123 -1.850 -11.030 0.362 1.00 0.00 H ATOM 1959 1HZ LYS A 123 -0.558 -13.263 -0.191 1.00 0.00 H ATOM 1960 2HZ LYS A 123 -0.773 -12.695 -1.778 1.00 0.00 H ATOM 1961 3HZ LYS A 123 -2.120 -12.956 -0.775 1.00 0.00 H ATOM 1962 N MET A 124 1.342 -6.109 -0.695 1.00 0.00 N ATOM 1963 CA MET A 124 2.296 -5.514 -1.672 1.00 0.00 C ATOM 1964 C MET A 124 3.710 -5.457 -1.119 1.00 0.00 C ATOM 1965 O MET A 124 3.931 -5.229 0.053 1.00 0.00 O ATOM 1966 CB MET A 124 1.774 -4.102 -1.896 1.00 0.00 C ATOM 1967 CG MET A 124 1.544 -3.434 -0.544 1.00 0.00 C ATOM 1968 SD MET A 124 0.666 -1.873 -0.783 1.00 0.00 S ATOM 1969 CE MET A 124 -0.711 -2.254 0.320 1.00 0.00 C ATOM 1970 H MET A 124 1.619 -6.291 0.230 1.00 0.00 H ATOM 1971 HA MET A 124 2.280 -6.057 -2.603 1.00 0.00 H ATOM 1972 1HB MET A 124 2.494 -3.534 -2.457 1.00 0.00 H ATOM 1973 2HB MET A 124 0.852 -4.150 -2.440 1.00 0.00 H ATOM 1974 1HG MET A 124 0.954 -4.086 0.084 1.00 0.00 H ATOM 1975 2HG MET A 124 2.495 -3.242 -0.070 1.00 0.00 H ATOM 1976 1HE MET A 124 -1.054 -1.346 0.796 1.00 0.00 H ATOM 1977 2HE MET A 124 -0.383 -2.951 1.075 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.513 -2.696 -0.251 1.00 0.00 H ATOM 1979 N ASN A 125 4.669 -5.623 -1.979 1.00 0.00 N ATOM 1980 CA ASN A 125 6.088 -5.543 -1.545 1.00 0.00 C ATOM 1981 C ASN A 125 6.565 -4.111 -1.744 1.00 0.00 C ATOM 1982 O ASN A 125 6.611 -3.609 -2.849 1.00 0.00 O ATOM 1983 CB ASN A 125 6.846 -6.500 -2.456 1.00 0.00 C ATOM 1984 CG ASN A 125 8.319 -6.536 -2.047 1.00 0.00 C ATOM 1985 OD1 ASN A 125 8.919 -5.509 -1.800 1.00 0.00 O ATOM 1986 ND2 ASN A 125 8.932 -7.685 -1.964 1.00 0.00 N ATOM 1987 H ASN A 125 4.449 -5.771 -2.924 1.00 0.00 H ATOM 1988 HA ASN A 125 6.191 -5.841 -0.512 1.00 0.00 H ATOM 1989 1HB ASN A 125 6.423 -7.488 -2.369 1.00 0.00 H ATOM 1990 2HB ASN A 125 6.768 -6.160 -3.476 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 8.448 -8.514 -2.163 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 9.875 -7.719 -1.703 1.00 0.00 H ATOM 1993 N ILE A 126 6.885 -3.437 -0.685 1.00 0.00 N ATOM 1994 CA ILE A 126 7.317 -2.020 -0.822 1.00 0.00 C ATOM 1995 C ILE A 126 8.813 -1.858 -0.555 1.00 0.00 C ATOM 1996 O ILE A 126 9.367 -2.443 0.355 1.00 0.00 O ATOM 1997 CB ILE A 126 6.497 -1.266 0.227 1.00 0.00 C ATOM 1998 CG1 ILE A 126 5.030 -1.235 -0.211 1.00 0.00 C ATOM 1999 CG2 ILE A 126 7.019 0.168 0.369 1.00 0.00 C ATOM 2000 CD1 ILE A 126 4.156 -0.770 0.956 1.00 0.00 C ATOM 2001 H ILE A 126 6.816 -3.851 0.198 1.00 0.00 H ATOM 2002 HA ILE A 126 7.074 -1.651 -1.803 1.00 0.00 H ATOM 2003 HB ILE A 126 6.579 -1.772 1.179 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 4.916 -0.551 -1.040 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.724 -2.224 -0.514 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 6.303 0.854 -0.059 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 7.961 0.263 -0.150 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 7.159 0.399 1.414 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.234 -0.358 0.573 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 4.681 -0.014 1.521 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 3.936 -1.610 1.596 1.00 0.00 H ATOM 2012 N LYS A 127 9.459 -1.039 -1.336 1.00 0.00 N ATOM 2013 CA LYS A 127 10.915 -0.794 -1.130 1.00 0.00 C ATOM 2014 C LYS A 127 11.070 0.488 -0.315 1.00 0.00 C ATOM 2015 O LYS A 127 10.892 1.581 -0.816 1.00 0.00 O ATOM 2016 CB LYS A 127 11.522 -0.623 -2.528 1.00 0.00 C ATOM 2017 CG LYS A 127 10.763 -1.479 -3.549 1.00 0.00 C ATOM 2018 CD LYS A 127 11.524 -1.492 -4.877 1.00 0.00 C ATOM 2019 CE LYS A 127 10.681 -0.810 -5.958 1.00 0.00 C ATOM 2020 NZ LYS A 127 9.515 -1.713 -6.167 1.00 0.00 N ATOM 2021 H LYS A 127 8.980 -0.564 -2.048 1.00 0.00 H ATOM 2022 HA LYS A 127 11.376 -1.626 -0.620 1.00 0.00 H ATOM 2023 1HB LYS A 127 11.466 0.414 -2.816 1.00 0.00 H ATOM 2024 2HB LYS A 127 12.556 -0.929 -2.508 1.00 0.00 H ATOM 2025 1HG LYS A 127 10.672 -2.487 -3.174 1.00 0.00 H ATOM 2026 2HG LYS A 127 9.779 -1.063 -3.704 1.00 0.00 H ATOM 2027 1HD LYS A 127 12.459 -0.963 -4.761 1.00 0.00 H ATOM 2028 2HD LYS A 127 11.721 -2.513 -5.169 1.00 0.00 H ATOM 2029 1HE LYS A 127 10.351 0.163 -5.617 1.00 0.00 H ATOM 2030 2HE LYS A 127 11.245 -0.717 -6.873 1.00 0.00 H ATOM 2031 1HZ LYS A 127 9.794 -2.504 -6.781 1.00 0.00 H ATOM 2032 2HZ LYS A 127 8.741 -1.181 -6.615 1.00 0.00 H ATOM 2033 3HZ LYS A 127 9.197 -2.084 -5.250 1.00 0.00 H ATOM 2034 N VAL A 128 11.366 0.361 0.946 1.00 0.00 N ATOM 2035 CA VAL A 128 11.496 1.572 1.803 1.00 0.00 C ATOM 2036 C VAL A 128 12.963 1.969 1.988 1.00 0.00 C ATOM 2037 O VAL A 128 13.826 1.139 2.190 1.00 0.00 O ATOM 2038 CB VAL A 128 10.874 1.172 3.142 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.364 1.017 2.976 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.475 -0.154 3.617 1.00 0.00 C ATOM 2041 H VAL A 128 11.480 -0.530 1.334 1.00 0.00 H ATOM 2042 HA VAL A 128 10.939 2.392 1.377 1.00 0.00 H ATOM 2043 HB VAL A 128 11.074 1.939 3.872 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 8.950 1.933 2.581 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 8.915 0.804 3.936 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.157 0.205 2.293 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.766 -0.066 4.653 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 12.342 -0.391 3.019 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 10.741 -0.939 3.514 1.00 0.00 H ATOM 2050 N LYS A 129 13.235 3.243 1.939 1.00 0.00 N ATOM 2051 CA LYS A 129 14.633 3.732 2.134 1.00 0.00 C ATOM 2052 C LYS A 129 14.593 5.036 2.932 1.00 0.00 C ATOM 2053 O LYS A 129 13.540 5.586 3.170 1.00 0.00 O ATOM 2054 CB LYS A 129 15.204 3.959 0.730 1.00 0.00 C ATOM 2055 CG LYS A 129 14.224 4.775 -0.111 1.00 0.00 C ATOM 2056 CD LYS A 129 14.389 4.408 -1.587 1.00 0.00 C ATOM 2057 CE LYS A 129 14.558 5.684 -2.418 1.00 0.00 C ATOM 2058 NZ LYS A 129 16.029 5.908 -2.494 1.00 0.00 N ATOM 2059 H LYS A 129 12.511 3.888 1.791 1.00 0.00 H ATOM 2060 HA LYS A 129 15.218 2.991 2.657 1.00 0.00 H ATOM 2061 1HB LYS A 129 16.140 4.492 0.807 1.00 0.00 H ATOM 2062 2HB LYS A 129 15.374 3.004 0.255 1.00 0.00 H ATOM 2063 1HG LYS A 129 13.213 4.560 0.201 1.00 0.00 H ATOM 2064 2HG LYS A 129 14.425 5.827 0.021 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.261 3.780 -1.706 1.00 0.00 H ATOM 2066 2HD LYS A 129 13.513 3.874 -1.926 1.00 0.00 H ATOM 2067 1HE LYS A 129 14.146 5.545 -3.409 1.00 0.00 H ATOM 2068 2HE LYS A 129 14.082 6.521 -1.928 1.00 0.00 H ATOM 2069 1HZ LYS A 129 16.310 6.612 -1.782 1.00 0.00 H ATOM 2070 2HZ LYS A 129 16.279 6.253 -3.443 1.00 0.00 H ATOM 2071 3HZ LYS A 129 16.527 5.014 -2.308 1.00 0.00 H ATOM 2072 N MET A 130 15.719 5.529 3.366 1.00 0.00 N ATOM 2073 CA MET A 130 15.710 6.788 4.172 1.00 0.00 C ATOM 2074 C MET A 130 15.927 8.019 3.292 1.00 0.00 C ATOM 2075 O MET A 130 16.809 8.059 2.457 1.00 0.00 O ATOM 2076 CB MET A 130 16.860 6.628 5.167 1.00 0.00 C ATOM 2077 CG MET A 130 16.331 6.000 6.459 1.00 0.00 C ATOM 2078 SD MET A 130 15.924 7.308 7.643 1.00 0.00 S ATOM 2079 CE MET A 130 14.147 6.980 7.755 1.00 0.00 C ATOM 2080 H MET A 130 16.563 5.068 3.181 1.00 0.00 H ATOM 2081 HA MET A 130 14.782 6.882 4.704 1.00 0.00 H ATOM 2082 1HB MET A 130 17.620 5.989 4.739 1.00 0.00 H ATOM 2083 2HB MET A 130 17.283 7.596 5.386 1.00 0.00 H ATOM 2084 1HG MET A 130 15.445 5.421 6.243 1.00 0.00 H ATOM 2085 2HG MET A 130 17.088 5.355 6.882 1.00 0.00 H ATOM 2086 1HE MET A 130 13.603 7.909 7.629 1.00 0.00 H ATOM 2087 2HE MET A 130 13.917 6.560 8.721 1.00 0.00 H ATOM 2088 3HE MET A 130 13.861 6.278 6.982 1.00 0.00 H ATOM 2089 N TYR A 131 15.127 9.033 3.494 1.00 0.00 N ATOM 2090 CA TYR A 131 15.273 10.284 2.697 1.00 0.00 C ATOM 2091 C TYR A 131 15.979 11.342 3.538 1.00 0.00 C ATOM 2092 O TYR A 131 15.396 12.343 3.906 1.00 0.00 O ATOM 2093 CB TYR A 131 13.849 10.735 2.391 1.00 0.00 C ATOM 2094 CG TYR A 131 13.846 11.566 1.139 1.00 0.00 C ATOM 2095 CD1 TYR A 131 12.745 11.518 0.291 1.00 0.00 C ATOM 2096 CD2 TYR A 131 14.942 12.372 0.819 1.00 0.00 C ATOM 2097 CE1 TYR A 131 12.723 12.262 -0.874 1.00 0.00 C ATOM 2098 CE2 TYR A 131 14.927 13.131 -0.354 1.00 0.00 C ATOM 2099 CZ TYR A 131 13.814 13.077 -1.206 1.00 0.00 C ATOM 2100 OH TYR A 131 13.796 13.821 -2.368 1.00 0.00 O ATOM 2101 H TYR A 131 14.433 8.974 4.183 1.00 0.00 H ATOM 2102 HA TYR A 131 15.813 10.096 1.783 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.218 9.871 2.246 1.00 0.00 H ATOM 2104 2HB TYR A 131 13.472 11.326 3.210 1.00 0.00 H ATOM 2105 HD1 TYR A 131 11.903 10.905 0.535 1.00 0.00 H ATOM 2106 HD2 TYR A 131 15.797 12.411 1.476 1.00 0.00 H ATOM 2107 HE1 TYR A 131 11.858 12.200 -1.515 1.00 0.00 H ATOM 2108 HE2 TYR A 131 15.770 13.756 -0.599 1.00 0.00 H ATOM 2109 HH TYR A 131 13.256 13.355 -3.011 1.00 0.00 H ATOM 2110 N ASN A 132 17.222 11.130 3.856 1.00 0.00 N ATOM 2111 CA ASN A 132 17.948 12.127 4.688 1.00 0.00 C ATOM 2112 C ASN A 132 17.348 12.149 6.099 1.00 0.00 C ATOM 2113 O ASN A 132 17.691 12.981 6.916 1.00 0.00 O ATOM 2114 CB ASN A 132 17.731 13.470 3.982 1.00 0.00 C ATOM 2115 CG ASN A 132 19.037 14.030 3.510 1.00 0.00 C ATOM 2116 OD1 ASN A 132 20.087 13.448 3.698 1.00 0.00 O ATOM 2117 ND2 ASN A 132 19.003 15.156 2.893 1.00 0.00 N ATOM 2118 H ASN A 132 17.674 10.313 3.559 1.00 0.00 H ATOM 2119 HA ASN A 132 19.000 11.894 4.724 1.00 0.00 H ATOM 2120 1HB ASN A 132 17.097 13.345 3.124 1.00 0.00 H ATOM 2121 2HB ASN A 132 17.285 14.176 4.658 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 18.148 15.614 2.750 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 19.808 15.542 2.576 1.00 0.00 H ATOM 2124 N GLY A 133 16.456 11.234 6.393 1.00 0.00 N ATOM 2125 CA GLY A 133 15.841 11.199 7.752 1.00 0.00 C ATOM 2126 C GLY A 133 14.390 10.698 7.678 1.00 0.00 C ATOM 2127 O GLY A 133 13.754 10.484 8.690 1.00 0.00 O ATOM 2128 H GLY A 133 16.198 10.569 5.723 1.00 0.00 H ATOM 2129 1HA GLY A 133 16.415 10.539 8.386 1.00 0.00 H ATOM 2130 2HA GLY A 133 15.850 12.194 8.173 1.00 0.00 H ATOM 2131 N LYS A 134 13.851 10.520 6.498 1.00 0.00 N ATOM 2132 CA LYS A 134 12.451 10.052 6.377 1.00 0.00 C ATOM 2133 C LYS A 134 12.395 8.720 5.646 1.00 0.00 C ATOM 2134 O LYS A 134 13.373 8.017 5.559 1.00 0.00 O ATOM 2135 CB LYS A 134 11.787 11.129 5.551 1.00 0.00 C ATOM 2136 CG LYS A 134 11.144 12.126 6.493 1.00 0.00 C ATOM 2137 CD LYS A 134 11.297 13.525 5.920 1.00 0.00 C ATOM 2138 CE LYS A 134 12.343 14.278 6.737 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.657 15.494 5.936 1.00 0.00 N ATOM 2140 H LYS A 134 14.355 10.705 5.689 1.00 0.00 H ATOM 2141 HA LYS A 134 11.984 9.983 7.345 1.00 0.00 H ATOM 2142 1HB LYS A 134 12.531 11.629 4.945 1.00 0.00 H ATOM 2143 2HB LYS A 134 11.044 10.689 4.918 1.00 0.00 H ATOM 2144 1HG LYS A 134 10.099 11.891 6.614 1.00 0.00 H ATOM 2145 2HG LYS A 134 11.645 12.076 7.447 1.00 0.00 H ATOM 2146 1HD LYS A 134 11.618 13.454 4.890 1.00 0.00 H ATOM 2147 2HD LYS A 134 10.353 14.043 5.973 1.00 0.00 H ATOM 2148 1HE LYS A 134 11.933 14.552 7.700 1.00 0.00 H ATOM 2149 2HE LYS A 134 13.227 13.671 6.861 1.00 0.00 H ATOM 2150 1HZ LYS A 134 11.776 15.906 5.570 1.00 0.00 H ATOM 2151 2HZ LYS A 134 13.276 15.235 5.141 1.00 0.00 H ATOM 2152 3HZ LYS A 134 13.139 16.191 6.537 1.00 0.00 H ATOM 2153 N LEU A 135 11.261 8.356 5.120 1.00 0.00 N ATOM 2154 CA LEU A 135 11.195 7.051 4.410 1.00 0.00 C ATOM 2155 C LEU A 135 10.468 7.141 3.064 1.00 0.00 C ATOM 2156 O LEU A 135 9.346 7.601 2.973 1.00 0.00 O ATOM 2157 CB LEU A 135 10.430 6.126 5.350 1.00 0.00 C ATOM 2158 CG LEU A 135 10.284 4.762 4.682 1.00 0.00 C ATOM 2159 CD1 LEU A 135 11.548 3.942 4.941 1.00 0.00 C ATOM 2160 CD2 LEU A 135 9.067 4.034 5.255 1.00 0.00 C ATOM 2161 H LEU A 135 10.466 8.927 5.198 1.00 0.00 H ATOM 2162 HA LEU A 135 12.187 6.666 4.268 1.00 0.00 H ATOM 2163 1HB LEU A 135 10.977 6.020 6.276 1.00 0.00 H ATOM 2164 2HB LEU A 135 9.454 6.537 5.549 1.00 0.00 H ATOM 2165 HG LEU A 135 10.156 4.897 3.616 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 12.232 4.518 5.545 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 12.019 3.699 3.998 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 11.288 3.032 5.460 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 9.384 3.115 5.724 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 8.373 3.811 4.457 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 8.583 4.664 5.987 1.00 0.00 H ATOM 2172 N ASN A 136 11.094 6.648 2.025 1.00 0.00 N ATOM 2173 CA ASN A 136 10.446 6.634 0.679 1.00 0.00 C ATOM 2174 C ASN A 136 9.767 5.274 0.497 1.00 0.00 C ATOM 2175 O ASN A 136 10.425 4.254 0.435 1.00 0.00 O ATOM 2176 CB ASN A 136 11.594 6.798 -0.319 1.00 0.00 C ATOM 2177 CG ASN A 136 11.175 6.268 -1.692 1.00 0.00 C ATOM 2178 OD1 ASN A 136 11.987 5.744 -2.428 1.00 0.00 O ATOM 2179 ND2 ASN A 136 9.931 6.381 -2.071 1.00 0.00 N ATOM 2180 H ASN A 136 11.984 6.250 2.141 1.00 0.00 H ATOM 2181 HA ASN A 136 9.738 7.444 0.576 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.849 7.841 -0.401 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.450 6.248 0.031 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 9.274 6.802 -1.477 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 9.655 6.048 -2.949 1.00 0.00 H ATOM 2186 N ALA A 137 8.467 5.232 0.446 1.00 0.00 N ATOM 2187 CA ALA A 137 7.784 3.912 0.307 1.00 0.00 C ATOM 2188 C ALA A 137 7.272 3.685 -1.117 1.00 0.00 C ATOM 2189 O ALA A 137 6.390 4.374 -1.590 1.00 0.00 O ATOM 2190 CB ALA A 137 6.614 3.973 1.288 1.00 0.00 C ATOM 2191 H ALA A 137 7.941 6.056 0.522 1.00 0.00 H ATOM 2192 HA ALA A 137 8.452 3.116 0.594 1.00 0.00 H ATOM 2193 1HB ALA A 137 6.024 4.857 1.090 1.00 0.00 H ATOM 2194 2HB ALA A 137 6.992 4.013 2.298 1.00 0.00 H ATOM 2195 3HB ALA A 137 5.997 3.095 1.169 1.00 0.00 H ATOM 2196 N ILE A 138 7.797 2.694 -1.789 1.00 0.00 N ATOM 2197 CA ILE A 138 7.317 2.388 -3.169 1.00 0.00 C ATOM 2198 C ILE A 138 6.685 0.993 -3.171 1.00 0.00 C ATOM 2199 O ILE A 138 6.614 0.345 -2.149 1.00 0.00 O ATOM 2200 CB ILE A 138 8.545 2.436 -4.089 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.799 1.975 -3.342 1.00 0.00 C ATOM 2202 CG2 ILE A 138 8.757 3.868 -4.581 1.00 0.00 C ATOM 2203 CD1 ILE A 138 11.022 2.175 -4.241 1.00 0.00 C ATOM 2204 H ILE A 138 8.487 2.133 -1.374 1.00 0.00 H ATOM 2205 HA ILE A 138 6.592 3.123 -3.480 1.00 0.00 H ATOM 2206 HB ILE A 138 8.376 1.790 -4.939 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 9.917 2.557 -2.439 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.705 0.929 -3.090 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 9.677 3.921 -5.145 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 8.814 4.534 -3.734 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 7.931 4.158 -5.213 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.445 1.215 -4.496 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 11.760 2.766 -3.718 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 10.725 2.688 -5.144 1.00 0.00 H ATOM 2215 N VAL A 139 6.214 0.524 -4.291 1.00 0.00 N ATOM 2216 CA VAL A 139 5.582 -0.828 -4.306 1.00 0.00 C ATOM 2217 C VAL A 139 6.094 -1.661 -5.483 1.00 0.00 C ATOM 2218 O VAL A 139 6.132 -1.209 -6.609 1.00 0.00 O ATOM 2219 CB VAL A 139 4.084 -0.560 -4.445 1.00 0.00 C ATOM 2220 CG1 VAL A 139 3.307 -1.831 -4.105 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.672 0.558 -3.483 1.00 0.00 C ATOM 2222 H VAL A 139 6.265 1.057 -5.113 1.00 0.00 H ATOM 2223 HA VAL A 139 5.775 -1.342 -3.377 1.00 0.00 H ATOM 2224 HB VAL A 139 3.864 -0.267 -5.460 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 3.867 -2.694 -4.434 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 2.350 -1.811 -4.604 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 3.158 -1.884 -3.038 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 3.749 0.204 -2.466 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 2.651 0.848 -3.686 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 4.322 1.410 -3.619 1.00 0.00 H ATOM 2231 N ARG A 140 6.479 -2.883 -5.225 1.00 0.00 N ATOM 2232 CA ARG A 140 6.982 -3.757 -6.322 1.00 0.00 C ATOM 2233 C ARG A 140 5.832 -4.585 -6.898 1.00 0.00 C ATOM 2234 O ARG A 140 5.825 -4.924 -8.065 1.00 0.00 O ATOM 2235 CB ARG A 140 8.020 -4.666 -5.665 1.00 0.00 C ATOM 2236 CG ARG A 140 9.224 -4.819 -6.596 1.00 0.00 C ATOM 2237 CD ARG A 140 9.577 -6.301 -6.739 1.00 0.00 C ATOM 2238 NE ARG A 140 8.506 -6.870 -7.605 1.00 0.00 N ATOM 2239 CZ ARG A 140 8.244 -8.148 -7.562 1.00 0.00 C ATOM 2240 NH1 ARG A 140 9.197 -9.000 -7.304 1.00 0.00 N ATOM 2241 NH2 ARG A 140 7.028 -8.574 -7.776 1.00 0.00 N ATOM 2242 H ARG A 140 6.433 -3.227 -4.308 1.00 0.00 H ATOM 2243 HA ARG A 140 7.448 -3.165 -7.094 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.340 -4.231 -4.728 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.583 -5.637 -5.481 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.982 -4.412 -7.567 1.00 0.00 H ATOM 2247 2HG ARG A 140 10.069 -4.289 -6.184 1.00 0.00 H ATOM 2248 1HD ARG A 140 10.545 -6.414 -7.208 1.00 0.00 H ATOM 2249 2HD ARG A 140 9.566 -6.784 -5.775 1.00 0.00 H ATOM 2250 HE ARG A 140 8.001 -6.285 -8.208 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.128 -8.674 -7.138 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 8.998 -9.979 -7.271 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 6.296 -7.922 -7.972 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 6.830 -9.555 -7.744 1.00 0.00 H ATOM 2255 N GLU A 141 4.857 -4.913 -6.092 1.00 0.00 N ATOM 2256 CA GLU A 141 3.713 -5.713 -6.606 1.00 0.00 C ATOM 2257 C GLU A 141 2.392 -5.034 -6.230 1.00 0.00 C ATOM 2258 O GLU A 141 2.358 -3.862 -5.910 1.00 0.00 O ATOM 2259 CB GLU A 141 3.852 -7.081 -5.928 1.00 0.00 C ATOM 2260 CG GLU A 141 3.297 -7.021 -4.505 1.00 0.00 C ATOM 2261 CD GLU A 141 1.991 -7.812 -4.427 1.00 0.00 C ATOM 2262 OE1 GLU A 141 1.533 -8.265 -5.463 1.00 0.00 O ATOM 2263 OE2 GLU A 141 1.471 -7.953 -3.333 1.00 0.00 O ATOM 2264 H GLU A 141 4.876 -4.630 -5.150 1.00 0.00 H ATOM 2265 HA GLU A 141 3.786 -5.825 -7.676 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.308 -7.820 -6.495 1.00 0.00 H ATOM 2267 2HB GLU A 141 4.896 -7.355 -5.889 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.018 -7.445 -3.821 1.00 0.00 H ATOM 2269 2HG GLU A 141 3.112 -5.992 -4.237 1.00 0.00 H ATOM 2270 N CYS A 142 1.309 -5.760 -6.264 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.012 -5.159 -5.907 1.00 0.00 C ATOM 2272 C CYS A 142 -1.137 -6.159 -6.186 1.00 0.00 C ATOM 2273 O CYS A 142 -1.399 -6.512 -7.318 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.156 -3.926 -6.807 1.00 0.00 C ATOM 2275 SG CYS A 142 0.357 -4.335 -8.496 1.00 0.00 S ATOM 2276 H CYS A 142 1.362 -6.704 -6.523 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.022 -4.861 -4.870 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.187 -3.608 -6.813 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.464 -3.129 -6.425 1.00 0.00 H ATOM 2280 HG CYS A 142 0.711 -3.538 -8.899 1.00 0.00 H ATOM 2281 N GLU A 143 -1.798 -6.628 -5.162 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.894 -7.613 -5.375 1.00 0.00 C ATOM 2283 C GLU A 143 -4.095 -7.274 -4.473 1.00 0.00 C ATOM 2284 O GLU A 143 -3.955 -7.145 -3.274 1.00 0.00 O ATOM 2285 CB GLU A 143 -2.245 -8.966 -5.017 1.00 0.00 C ATOM 2286 CG GLU A 143 -3.026 -9.707 -3.923 1.00 0.00 C ATOM 2287 CD GLU A 143 -4.356 -10.210 -4.486 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -4.852 -11.204 -3.980 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -4.855 -9.597 -5.413 1.00 0.00 O ATOM 2290 H GLU A 143 -1.570 -6.341 -4.253 1.00 0.00 H ATOM 2291 HA GLU A 143 -3.195 -7.615 -6.410 1.00 0.00 H ATOM 2292 1HB GLU A 143 -2.206 -9.584 -5.901 1.00 0.00 H ATOM 2293 2HB GLU A 143 -1.238 -8.787 -4.667 1.00 0.00 H ATOM 2294 1HG GLU A 143 -2.441 -10.548 -3.578 1.00 0.00 H ATOM 2295 2HG GLU A 143 -3.212 -9.039 -3.099 1.00 0.00 H ATOM 2296 N PRO A 144 -5.243 -7.146 -5.089 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.480 -6.835 -4.328 1.00 0.00 C ATOM 2298 C PRO A 144 -6.884 -8.040 -3.475 1.00 0.00 C ATOM 2299 O PRO A 144 -6.604 -9.173 -3.815 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.512 -6.560 -5.418 1.00 0.00 C ATOM 2301 CG PRO A 144 -7.003 -7.290 -6.619 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.500 -7.271 -6.530 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.343 -5.959 -3.715 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.480 -6.944 -5.122 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.573 -5.503 -5.624 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.365 -8.309 -6.612 1.00 0.00 H ATOM 2307 2HG PRO A 144 -7.321 -6.789 -7.520 1.00 0.00 H ATOM 2308 1HD PRO A 144 -5.084 -8.190 -6.919 1.00 0.00 H ATOM 2309 2HD PRO A 144 -5.099 -6.418 -7.054 1.00 0.00 H ATOM 2310 N VAL A 145 -7.528 -7.811 -2.366 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.928 -8.952 -1.495 1.00 0.00 C ATOM 2312 C VAL A 145 -9.399 -8.832 -1.083 1.00 0.00 C ATOM 2313 O VAL A 145 -9.773 -7.929 -0.361 1.00 0.00 O ATOM 2314 CB VAL A 145 -7.020 -8.845 -0.271 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -7.447 -9.877 0.775 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.572 -9.111 -0.686 1.00 0.00 C ATOM 2317 H VAL A 145 -7.739 -6.891 -2.101 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.751 -9.888 -1.999 1.00 0.00 H ATOM 2319 HB VAL A 145 -7.100 -7.853 0.150 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -6.571 -10.281 1.259 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -7.992 -10.674 0.292 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -8.079 -9.403 1.511 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -5.435 -10.168 -0.861 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -4.906 -8.789 0.101 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -5.350 -8.564 -1.591 1.00 0.00 H ATOM 2326 N PRO A 146 -10.184 -9.763 -1.553 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.627 -9.779 -1.226 1.00 0.00 C ATOM 2328 C PRO A 146 -11.830 -10.251 0.216 1.00 0.00 C ATOM 2329 O PRO A 146 -10.929 -10.190 1.030 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.206 -10.788 -2.215 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.063 -11.684 -2.571 1.00 0.00 C ATOM 2332 CD PRO A 146 -9.800 -10.875 -2.426 1.00 0.00 C ATOM 2333 HA PRO A 146 -12.068 -8.808 -1.381 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.001 -11.355 -1.749 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.569 -10.285 -3.097 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.039 -12.532 -1.900 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.163 -12.023 -3.589 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.021 -11.466 -1.967 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.477 -10.500 -3.384 1.00 0.00 H ATOM 2340 N HIS A 147 -13.001 -10.726 0.542 1.00 0.00 N ATOM 2341 CA HIS A 147 -13.248 -11.204 1.933 1.00 0.00 C ATOM 2342 C HIS A 147 -13.724 -12.659 1.914 1.00 0.00 C ATOM 2343 O HIS A 147 -14.055 -13.227 2.937 1.00 0.00 O ATOM 2344 CB HIS A 147 -14.341 -10.289 2.483 1.00 0.00 C ATOM 2345 CG HIS A 147 -14.403 -10.430 3.979 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -15.041 -11.496 4.595 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.907 -9.651 4.995 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -14.913 -11.330 5.924 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -14.231 -10.222 6.223 1.00 0.00 N ATOM 2350 H HIS A 147 -13.715 -10.771 -0.126 1.00 0.00 H ATOM 2351 HA HIS A 147 -12.354 -11.109 2.527 1.00 0.00 H ATOM 2352 1HB HIS A 147 -14.115 -9.264 2.226 1.00 0.00 H ATOM 2353 2HB HIS A 147 -15.293 -10.566 2.055 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -15.500 -12.235 4.145 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -13.347 -8.737 4.862 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -15.314 -12.012 6.660 1.00 0.00 H ATOM 2357 N SER A 148 -13.762 -13.268 0.760 1.00 0.00 N ATOM 2358 CA SER A 148 -14.215 -14.686 0.679 1.00 0.00 C ATOM 2359 C SER A 148 -13.033 -15.597 0.344 1.00 0.00 C ATOM 2360 O SER A 148 -13.076 -16.793 0.555 1.00 0.00 O ATOM 2361 CB SER A 148 -15.244 -14.708 -0.451 1.00 0.00 C ATOM 2362 OG SER A 148 -16.400 -15.418 -0.023 1.00 0.00 O ATOM 2363 H SER A 148 -13.489 -12.793 -0.053 1.00 0.00 H ATOM 2364 HA SER A 148 -14.677 -14.990 1.605 1.00 0.00 H ATOM 2365 1HB SER A 148 -15.524 -13.699 -0.704 1.00 0.00 H ATOM 2366 2HB SER A 148 -14.814 -15.188 -1.320 1.00 0.00 H ATOM 2367 HG SER A 148 -17.171 -14.900 -0.262 1.00 0.00 H ATOM 2368 N GLN A 149 -11.975 -15.039 -0.178 1.00 0.00 N ATOM 2369 CA GLN A 149 -10.789 -15.869 -0.530 1.00 0.00 C ATOM 2370 C GLN A 149 -9.556 -15.389 0.241 1.00 0.00 C ATOM 2371 O GLN A 149 -8.464 -15.892 0.060 1.00 0.00 O ATOM 2372 CB GLN A 149 -10.596 -15.658 -2.031 1.00 0.00 C ATOM 2373 CG GLN A 149 -11.930 -15.872 -2.752 1.00 0.00 C ATOM 2374 CD GLN A 149 -11.699 -15.871 -4.264 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -11.376 -16.889 -4.842 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -11.853 -14.761 -4.934 1.00 0.00 N ATOM 2377 H GLN A 149 -11.963 -14.072 -0.341 1.00 0.00 H ATOM 2378 HA GLN A 149 -10.981 -16.911 -0.326 1.00 0.00 H ATOM 2379 1HB GLN A 149 -10.247 -14.651 -2.209 1.00 0.00 H ATOM 2380 2HB GLN A 149 -9.870 -16.362 -2.405 1.00 0.00 H ATOM 2381 1HG GLN A 149 -12.354 -16.819 -2.451 1.00 0.00 H ATOM 2382 2HG GLN A 149 -12.610 -15.074 -2.493 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -12.114 -13.941 -4.467 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -11.710 -14.750 -5.903 1.00 0.00 H ATOM 2385 N ILE A 150 -9.719 -14.417 1.097 1.00 0.00 N ATOM 2386 CA ILE A 150 -8.560 -13.904 1.873 1.00 0.00 C ATOM 2387 C ILE A 150 -7.832 -15.052 2.575 1.00 0.00 C ATOM 2388 O ILE A 150 -6.622 -15.142 2.542 1.00 0.00 O ATOM 2389 CB ILE A 150 -9.169 -12.950 2.900 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -8.078 -12.496 3.865 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -10.273 -13.666 3.684 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -8.011 -10.968 3.889 1.00 0.00 C ATOM 2393 H ILE A 150 -10.604 -14.023 1.228 1.00 0.00 H ATOM 2394 HA ILE A 150 -7.883 -13.366 1.229 1.00 0.00 H ATOM 2395 HB ILE A 150 -9.584 -12.093 2.394 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -8.301 -12.864 4.856 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -7.129 -12.891 3.538 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -10.778 -14.367 3.039 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -10.982 -12.939 4.052 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -9.836 -14.195 4.519 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -8.997 -10.561 3.713 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -7.338 -10.624 3.117 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -7.653 -10.637 4.852 1.00 0.00 H ATOM 2404 N SER A 151 -8.558 -15.926 3.216 1.00 0.00 N ATOM 2405 CA SER A 151 -7.899 -17.062 3.925 1.00 0.00 C ATOM 2406 C SER A 151 -7.468 -18.136 2.927 1.00 0.00 C ATOM 2407 O SER A 151 -7.854 -19.285 3.019 1.00 0.00 O ATOM 2408 CB SER A 151 -8.954 -17.603 4.887 1.00 0.00 C ATOM 2409 OG SER A 151 -9.764 -16.529 5.347 1.00 0.00 O ATOM 2410 H SER A 151 -9.533 -15.833 3.236 1.00 0.00 H ATOM 2411 HA SER A 151 -7.042 -16.707 4.474 1.00 0.00 H ATOM 2412 1HB SER A 151 -9.575 -18.321 4.379 1.00 0.00 H ATOM 2413 2HB SER A 151 -8.463 -18.083 5.725 1.00 0.00 H ATOM 2414 HG SER A 151 -10.559 -16.506 4.809 1.00 0.00 H ATOM 2415 N SER A 152 -6.658 -17.758 1.984 1.00 0.00 N ATOM 2416 CA SER A 152 -6.165 -18.726 0.968 1.00 0.00 C ATOM 2417 C SER A 152 -5.024 -18.061 0.211 1.00 0.00 C ATOM 2418 O SER A 152 -4.017 -18.666 -0.102 1.00 0.00 O ATOM 2419 CB SER A 152 -7.356 -18.984 0.048 1.00 0.00 C ATOM 2420 OG SER A 152 -7.476 -17.915 -0.880 1.00 0.00 O ATOM 2421 H SER A 152 -6.362 -16.823 1.945 1.00 0.00 H ATOM 2422 HA SER A 152 -5.838 -19.642 1.434 1.00 0.00 H ATOM 2423 1HB SER A 152 -7.203 -19.904 -0.490 1.00 0.00 H ATOM 2424 2HB SER A 152 -8.256 -19.061 0.641 1.00 0.00 H ATOM 2425 HG SER A 152 -8.318 -18.008 -1.331 1.00 0.00 H ATOM 2426 N ILE A 153 -5.186 -16.799 -0.056 1.00 0.00 N ATOM 2427 CA ILE A 153 -4.137 -16.025 -0.764 1.00 0.00 C ATOM 2428 C ILE A 153 -3.274 -15.288 0.261 1.00 0.00 C ATOM 2429 O ILE A 153 -2.144 -14.930 -0.004 1.00 0.00 O ATOM 2430 CB ILE A 153 -4.921 -15.026 -1.606 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -5.923 -15.783 -2.474 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -3.962 -14.235 -2.496 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -6.646 -14.803 -3.398 1.00 0.00 C ATOM 2434 H ILE A 153 -6.008 -16.351 0.228 1.00 0.00 H ATOM 2435 HA ILE A 153 -3.539 -16.663 -1.393 1.00 0.00 H ATOM 2436 HB ILE A 153 -5.452 -14.351 -0.948 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -5.402 -16.521 -3.064 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -6.643 -16.272 -1.838 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -3.897 -13.217 -2.139 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -4.330 -14.237 -3.512 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -2.984 -14.691 -2.466 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -6.111 -14.728 -4.334 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -6.689 -13.830 -2.930 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -7.649 -15.157 -3.584 1.00 0.00 H ATOM 2445 N ALA A 154 -3.807 -15.058 1.435 1.00 0.00 N ATOM 2446 CA ALA A 154 -3.023 -14.337 2.481 1.00 0.00 C ATOM 2447 C ALA A 154 -2.456 -15.329 3.499 1.00 0.00 C ATOM 2448 O ALA A 154 -2.028 -14.955 4.573 1.00 0.00 O ATOM 2449 CB ALA A 154 -4.026 -13.398 3.154 1.00 0.00 C ATOM 2450 H ALA A 154 -4.726 -15.356 1.625 1.00 0.00 H ATOM 2451 HA ALA A 154 -2.230 -13.765 2.030 1.00 0.00 H ATOM 2452 1HB ALA A 154 -4.140 -12.505 2.558 1.00 0.00 H ATOM 2453 2HB ALA A 154 -3.665 -13.131 4.137 1.00 0.00 H ATOM 2454 3HB ALA A 154 -4.980 -13.895 3.244 1.00 0.00 H ATOM 2455 N SER A 155 -2.449 -16.592 3.172 1.00 0.00 N ATOM 2456 CA SER A 155 -1.908 -17.605 4.122 1.00 0.00 C ATOM 2457 C SER A 155 -2.665 -17.538 5.451 1.00 0.00 C ATOM 2458 O SER A 155 -3.308 -16.551 5.750 1.00 0.00 O ATOM 2459 CB SER A 155 -0.443 -17.219 4.319 1.00 0.00 C ATOM 2460 OG SER A 155 0.164 -17.023 3.049 1.00 0.00 O ATOM 2461 H SER A 155 -2.799 -16.874 2.301 1.00 0.00 H ATOM 2462 HA SER A 155 -1.974 -18.593 3.698 1.00 0.00 H ATOM 2463 1HB SER A 155 -0.381 -16.304 4.885 1.00 0.00 H ATOM 2464 2HB SER A 155 0.066 -18.007 4.856 1.00 0.00 H ATOM 2465 HG SER A 155 0.457 -17.879 2.726 1.00 0.00 H ATOM 2466 N PRO A 156 -2.559 -18.596 6.207 1.00 0.00 N ATOM 2467 CA PRO A 156 -3.242 -18.663 7.519 1.00 0.00 C ATOM 2468 C PRO A 156 -2.495 -17.816 8.556 1.00 0.00 C ATOM 2469 O PRO A 156 -2.166 -18.281 9.628 1.00 0.00 O ATOM 2470 CB PRO A 156 -3.177 -20.144 7.879 1.00 0.00 C ATOM 2471 CG PRO A 156 -1.994 -20.679 7.134 1.00 0.00 C ATOM 2472 CD PRO A 156 -1.802 -19.817 5.911 1.00 0.00 C ATOM 2473 HA PRO A 156 -4.268 -18.347 7.433 1.00 0.00 H ATOM 2474 1HB PRO A 156 -3.040 -20.266 8.945 1.00 0.00 H ATOM 2475 2HB PRO A 156 -4.074 -20.649 7.556 1.00 0.00 H ATOM 2476 1HG PRO A 156 -1.114 -20.633 7.761 1.00 0.00 H ATOM 2477 2HG PRO A 156 -2.178 -21.698 6.832 1.00 0.00 H ATOM 2478 1HD PRO A 156 -0.754 -19.591 5.769 1.00 0.00 H ATOM 2479 2HD PRO A 156 -2.208 -20.303 5.037 1.00 0.00 H ATOM 2480 N SER A 157 -2.225 -16.577 8.244 1.00 0.00 N ATOM 2481 CA SER A 157 -1.500 -15.706 9.215 1.00 0.00 C ATOM 2482 C SER A 157 -1.941 -14.249 9.051 1.00 0.00 C ATOM 2483 O SER A 157 -2.582 -13.684 9.916 1.00 0.00 O ATOM 2484 CB SER A 157 -0.023 -15.861 8.858 1.00 0.00 C ATOM 2485 OG SER A 157 0.205 -15.339 7.556 1.00 0.00 O ATOM 2486 H SER A 157 -2.498 -16.219 7.374 1.00 0.00 H ATOM 2487 HA SER A 157 -1.673 -16.043 10.224 1.00 0.00 H ATOM 2488 1HB SER A 157 0.578 -15.319 9.568 1.00 0.00 H ATOM 2489 2HB SER A 157 0.245 -16.909 8.890 1.00 0.00 H ATOM 2490 HG SER A 157 0.943 -15.816 7.169 1.00 0.00 H ATOM 2491 N GLN A 158 -1.604 -13.636 7.950 1.00 0.00 N ATOM 2492 CA GLN A 158 -2.005 -12.215 7.735 1.00 0.00 C ATOM 2493 C GLN A 158 -3.524 -12.073 7.852 1.00 0.00 C ATOM 2494 O GLN A 158 -4.034 -11.037 8.229 1.00 0.00 O ATOM 2495 CB GLN A 158 -1.546 -11.883 6.314 1.00 0.00 C ATOM 2496 CG GLN A 158 -0.150 -11.259 6.363 1.00 0.00 C ATOM 2497 CD GLN A 158 0.763 -11.975 5.367 1.00 0.00 C ATOM 2498 OE1 GLN A 158 1.403 -11.344 4.549 1.00 0.00 O ATOM 2499 NE2 GLN A 158 0.850 -13.277 5.400 1.00 0.00 N ATOM 2500 H GLN A 158 -1.088 -14.108 7.264 1.00 0.00 H ATOM 2501 HA GLN A 158 -1.508 -11.570 8.442 1.00 0.00 H ATOM 2502 1HB GLN A 158 -1.516 -12.789 5.725 1.00 0.00 H ATOM 2503 2HB GLN A 158 -2.235 -11.184 5.867 1.00 0.00 H ATOM 2504 1HG GLN A 158 -0.215 -10.210 6.105 1.00 0.00 H ATOM 2505 2HG GLN A 158 0.256 -11.360 7.358 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 0.334 -13.786 6.060 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 1.430 -13.746 4.765 1.00 0.00 H ATOM 2508 N CYS A 159 -4.248 -13.109 7.531 1.00 0.00 N ATOM 2509 CA CYS A 159 -5.734 -13.036 7.622 1.00 0.00 C ATOM 2510 C CYS A 159 -6.164 -12.697 9.050 1.00 0.00 C ATOM 2511 O CYS A 159 -7.086 -11.934 9.265 1.00 0.00 O ATOM 2512 CB CYS A 159 -6.220 -14.427 7.225 1.00 0.00 C ATOM 2513 SG CYS A 159 -6.077 -14.616 5.432 1.00 0.00 S ATOM 2514 H CYS A 159 -3.816 -13.934 7.229 1.00 0.00 H ATOM 2515 HA CYS A 159 -6.117 -12.303 6.930 1.00 0.00 H ATOM 2516 1HB CYS A 159 -5.615 -15.175 7.717 1.00 0.00 H ATOM 2517 2HB CYS A 159 -7.252 -14.546 7.519 1.00 0.00 H ATOM 2518 HG CYS A 159 -5.399 -15.273 5.257 1.00 0.00 H ATOM 2519 N GLU A 160 -5.503 -13.253 10.031 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.882 -12.949 11.441 1.00 0.00 C ATOM 2521 C GLU A 160 -5.737 -11.452 11.708 1.00 0.00 C ATOM 2522 O GLU A 160 -6.671 -10.790 12.113 1.00 0.00 O ATOM 2523 CB GLU A 160 -4.894 -13.739 12.296 1.00 0.00 C ATOM 2524 CG GLU A 160 -5.042 -15.227 11.995 1.00 0.00 C ATOM 2525 CD GLU A 160 -4.182 -16.033 12.971 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -4.722 -16.494 13.963 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -2.999 -16.172 12.710 1.00 0.00 O ATOM 2528 H GLU A 160 -4.762 -13.863 9.841 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.890 -13.276 11.644 1.00 0.00 H ATOM 2530 1HB GLU A 160 -3.887 -13.422 12.067 1.00 0.00 H ATOM 2531 2HB GLU A 160 -5.099 -13.563 13.342 1.00 0.00 H ATOM 2532 1HG GLU A 160 -6.078 -15.514 12.103 1.00 0.00 H ATOM 2533 2HG GLU A 160 -4.717 -15.423 10.985 1.00 0.00 H ATOM 2534 N HIS A 161 -4.575 -10.910 11.474 1.00 0.00 N ATOM 2535 CA HIS A 161 -4.381 -9.451 11.706 1.00 0.00 C ATOM 2536 C HIS A 161 -5.444 -8.668 10.933 1.00 0.00 C ATOM 2537 O HIS A 161 -5.923 -7.644 11.376 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.982 -9.142 11.169 1.00 0.00 C ATOM 2539 CG HIS A 161 -1.959 -9.470 12.223 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -2.074 -9.022 13.529 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -0.798 -10.203 12.178 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -1.010 -9.485 14.211 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -0.201 -10.211 13.435 1.00 0.00 N ATOM 2544 H HIS A 161 -3.834 -11.459 11.141 1.00 0.00 H ATOM 2545 HA HIS A 161 -4.433 -9.224 12.759 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.795 -9.738 10.287 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.916 -8.094 10.918 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -2.796 -8.468 13.890 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -0.407 -10.697 11.302 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -0.833 -9.292 15.259 1.00 0.00 H ATOM 2551 N LEU A 162 -5.821 -9.153 9.782 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.862 -8.452 8.976 1.00 0.00 C ATOM 2553 C LEU A 162 -8.244 -8.726 9.571 1.00 0.00 C ATOM 2554 O LEU A 162 -9.037 -7.828 9.772 1.00 0.00 O ATOM 2555 CB LEU A 162 -6.751 -9.064 7.578 1.00 0.00 C ATOM 2556 CG LEU A 162 -6.279 -8.000 6.586 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -5.373 -8.648 5.537 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -7.494 -7.374 5.896 1.00 0.00 C ATOM 2559 H LEU A 162 -5.425 -9.985 9.448 1.00 0.00 H ATOM 2560 HA LEU A 162 -6.665 -7.393 8.936 1.00 0.00 H ATOM 2561 1HB LEU A 162 -6.041 -9.877 7.597 1.00 0.00 H ATOM 2562 2HB LEU A 162 -7.716 -9.435 7.271 1.00 0.00 H ATOM 2563 HG LEU A 162 -5.728 -7.235 7.114 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -4.359 -8.678 5.905 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -5.408 -8.071 4.624 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -5.713 -9.654 5.339 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -7.974 -8.114 5.273 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -7.174 -6.544 5.285 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -8.192 -7.026 6.643 1.00 0.00 H ATOM 2570 N ARG A 163 -8.533 -9.965 9.857 1.00 0.00 N ATOM 2571 CA ARG A 163 -9.859 -10.307 10.444 1.00 0.00 C ATOM 2572 C ARG A 163 -10.100 -9.482 11.710 1.00 0.00 C ATOM 2573 O ARG A 163 -11.122 -8.842 11.864 1.00 0.00 O ATOM 2574 CB ARG A 163 -9.763 -11.794 10.780 1.00 0.00 C ATOM 2575 CG ARG A 163 -10.051 -12.620 9.525 1.00 0.00 C ATOM 2576 CD ARG A 163 -10.063 -14.107 9.884 1.00 0.00 C ATOM 2577 NE ARG A 163 -11.362 -14.325 10.578 1.00 0.00 N ATOM 2578 CZ ARG A 163 -12.030 -15.428 10.381 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -12.471 -15.718 9.187 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -12.258 -16.240 11.377 1.00 0.00 N ATOM 2581 H ARG A 163 -7.876 -10.672 9.688 1.00 0.00 H ATOM 2582 HA ARG A 163 -10.646 -10.140 9.726 1.00 0.00 H ATOM 2583 1HB ARG A 163 -8.770 -12.019 11.140 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.487 -12.039 11.543 1.00 0.00 H ATOM 2585 1HG ARG A 163 -11.013 -12.339 9.121 1.00 0.00 H ATOM 2586 2HG ARG A 163 -9.283 -12.435 8.789 1.00 0.00 H ATOM 2587 1HD ARG A 163 -10.006 -14.709 8.987 1.00 0.00 H ATOM 2588 2HD ARG A 163 -9.245 -14.342 10.548 1.00 0.00 H ATOM 2589 HE ARG A 163 -11.715 -13.639 11.182 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -12.297 -15.096 8.424 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -12.986 -16.563 9.036 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -11.919 -16.017 12.290 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -12.771 -17.085 11.227 1.00 0.00 H ATOM 2594 N LEU A 164 -9.162 -9.489 12.619 1.00 0.00 N ATOM 2595 CA LEU A 164 -9.326 -8.711 13.865 1.00 0.00 C ATOM 2596 C LEU A 164 -9.498 -7.225 13.540 1.00 0.00 C ATOM 2597 O LEU A 164 -10.200 -6.507 14.226 1.00 0.00 O ATOM 2598 CB LEU A 164 -8.026 -8.957 14.620 1.00 0.00 C ATOM 2599 CG LEU A 164 -7.860 -10.455 14.905 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -6.810 -10.650 15.998 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -9.191 -11.046 15.377 1.00 0.00 C ATOM 2602 H LEU A 164 -8.344 -10.003 12.484 1.00 0.00 H ATOM 2603 HA LEU A 164 -10.163 -9.078 14.438 1.00 0.00 H ATOM 2604 1HB LEU A 164 -7.193 -8.612 14.024 1.00 0.00 H ATOM 2605 2HB LEU A 164 -8.048 -8.423 15.543 1.00 0.00 H ATOM 2606 HG LEU A 164 -7.541 -10.959 14.005 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -5.988 -11.231 15.607 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -7.254 -11.169 16.833 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -6.448 -9.686 16.324 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -9.051 -12.085 15.635 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -9.922 -10.968 14.586 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -9.540 -10.504 16.244 1.00 0.00 H ATOM 2613 N PHE A 165 -8.870 -6.759 12.495 1.00 0.00 N ATOM 2614 CA PHE A 165 -9.008 -5.324 12.125 1.00 0.00 C ATOM 2615 C PHE A 165 -10.484 -5.010 11.856 1.00 0.00 C ATOM 2616 O PHE A 165 -10.992 -3.979 12.251 1.00 0.00 O ATOM 2617 CB PHE A 165 -8.140 -5.164 10.863 1.00 0.00 C ATOM 2618 CG PHE A 165 -8.816 -4.263 9.850 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -9.140 -2.945 10.190 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -9.114 -4.752 8.574 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -9.765 -2.115 9.250 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -9.738 -3.924 7.634 1.00 0.00 C ATOM 2623 CZ PHE A 165 -10.064 -2.604 7.972 1.00 0.00 C ATOM 2624 H PHE A 165 -8.313 -7.355 11.951 1.00 0.00 H ATOM 2625 HA PHE A 165 -8.629 -4.696 12.915 1.00 0.00 H ATOM 2626 1HB PHE A 165 -7.189 -4.734 11.139 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.974 -6.136 10.420 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -8.910 -2.569 11.175 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -8.863 -5.770 8.315 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -10.017 -1.098 9.511 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -9.967 -4.301 6.650 1.00 0.00 H ATOM 2632 HZ PHE A 165 -10.545 -1.964 7.248 1.00 0.00 H ATOM 2633 N TYR A 166 -11.176 -5.898 11.196 1.00 0.00 N ATOM 2634 CA TYR A 166 -12.618 -5.655 10.912 1.00 0.00 C ATOM 2635 C TYR A 166 -13.382 -5.481 12.225 1.00 0.00 C ATOM 2636 O TYR A 166 -14.173 -4.573 12.382 1.00 0.00 O ATOM 2637 CB TYR A 166 -13.094 -6.910 10.178 1.00 0.00 C ATOM 2638 CG TYR A 166 -12.578 -6.893 8.760 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -12.792 -5.770 7.951 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.892 -8.002 8.250 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -12.317 -5.755 6.634 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -11.417 -7.986 6.933 1.00 0.00 C ATOM 2643 CZ TYR A 166 -11.630 -6.862 6.125 1.00 0.00 C ATOM 2644 OH TYR A 166 -11.162 -6.848 4.827 1.00 0.00 O ATOM 2645 H TYR A 166 -10.750 -6.725 10.893 1.00 0.00 H ATOM 2646 HA TYR A 166 -12.740 -4.788 10.283 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.720 -7.787 10.687 1.00 0.00 H ATOM 2648 2HB TYR A 166 -14.174 -6.933 10.168 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -13.321 -4.915 8.344 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -11.727 -8.869 8.873 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -12.480 -4.887 6.010 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.887 -8.841 6.538 1.00 0.00 H ATOM 2653 HH TYR A 166 -11.826 -7.262 4.268 1.00 0.00 H ATOM 2654 N GLN A 167 -13.148 -6.346 13.171 1.00 0.00 N ATOM 2655 CA GLN A 167 -13.857 -6.235 14.478 1.00 0.00 C ATOM 2656 C GLN A 167 -13.655 -4.838 15.075 1.00 0.00 C ATOM 2657 O GLN A 167 -14.577 -4.232 15.586 1.00 0.00 O ATOM 2658 CB GLN A 167 -13.210 -7.296 15.371 1.00 0.00 C ATOM 2659 CG GLN A 167 -13.338 -8.671 14.709 1.00 0.00 C ATOM 2660 CD GLN A 167 -14.778 -8.879 14.242 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -15.043 -8.933 13.056 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -15.728 -8.998 15.128 1.00 0.00 N ATOM 2663 H GLN A 167 -12.502 -7.071 13.023 1.00 0.00 H ATOM 2664 HA GLN A 167 -14.906 -6.444 14.356 1.00 0.00 H ATOM 2665 1HB GLN A 167 -12.166 -7.060 15.511 1.00 0.00 H ATOM 2666 2HB GLN A 167 -13.707 -7.313 16.329 1.00 0.00 H ATOM 2667 1HG GLN A 167 -12.671 -8.726 13.861 1.00 0.00 H ATOM 2668 2HG GLN A 167 -13.079 -9.439 15.422 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -15.514 -8.954 16.083 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -16.654 -9.130 14.839 1.00 0.00 H ATOM 2671 N ARG A 168 -12.458 -4.327 15.018 1.00 0.00 N ATOM 2672 CA ARG A 168 -12.196 -2.973 15.586 1.00 0.00 C ATOM 2673 C ARG A 168 -12.752 -1.890 14.658 1.00 0.00 C ATOM 2674 O ARG A 168 -13.360 -0.934 15.098 1.00 0.00 O ATOM 2675 CB ARG A 168 -10.673 -2.870 15.679 1.00 0.00 C ATOM 2676 CG ARG A 168 -10.170 -3.727 16.842 1.00 0.00 C ATOM 2677 CD ARG A 168 -9.428 -2.840 17.844 1.00 0.00 C ATOM 2678 NE ARG A 168 -8.252 -2.317 17.097 1.00 0.00 N ATOM 2679 CZ ARG A 168 -7.050 -2.699 17.425 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -6.610 -2.497 18.636 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -6.287 -3.285 16.542 1.00 0.00 N ATOM 2682 H ARG A 168 -11.728 -4.834 14.605 1.00 0.00 H ATOM 2683 HA ARG A 168 -12.631 -2.886 16.569 1.00 0.00 H ATOM 2684 1HB ARG A 168 -10.232 -3.220 14.756 1.00 0.00 H ATOM 2685 2HB ARG A 168 -10.390 -1.841 15.846 1.00 0.00 H ATOM 2686 1HG ARG A 168 -11.010 -4.200 17.329 1.00 0.00 H ATOM 2687 2HG ARG A 168 -9.497 -4.484 16.467 1.00 0.00 H ATOM 2688 1HD ARG A 168 -10.063 -2.027 18.169 1.00 0.00 H ATOM 2689 2HD ARG A 168 -9.098 -3.423 18.691 1.00 0.00 H ATOM 2690 HE ARG A 168 -8.382 -1.688 16.356 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -7.197 -2.048 19.312 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -5.689 -2.789 18.890 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -6.625 -3.439 15.614 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -5.365 -3.578 16.794 1.00 0.00 H ATOM 2695 N ALA A 169 -12.545 -2.028 13.376 1.00 0.00 N ATOM 2696 CA ALA A 169 -13.057 -1.004 12.421 1.00 0.00 C ATOM 2697 C ALA A 169 -14.588 -0.978 12.435 1.00 0.00 C ATOM 2698 O ALA A 169 -15.204 0.037 12.180 1.00 0.00 O ATOM 2699 CB ALA A 169 -12.543 -1.449 11.052 1.00 0.00 C ATOM 2700 H ALA A 169 -12.050 -2.805 13.042 1.00 0.00 H ATOM 2701 HA ALA A 169 -12.663 -0.031 12.664 1.00 0.00 H ATOM 2702 1HB ALA A 169 -13.293 -2.053 10.563 1.00 0.00 H ATOM 2703 2HB ALA A 169 -11.641 -2.028 11.177 1.00 0.00 H ATOM 2704 3HB ALA A 169 -12.330 -0.579 10.447 1.00 0.00 H ATOM 2705 N PHE A 170 -15.206 -2.087 12.730 1.00 0.00 N ATOM 2706 CA PHE A 170 -16.695 -2.120 12.756 1.00 0.00 C ATOM 2707 C PHE A 170 -17.229 -1.186 13.845 1.00 0.00 C ATOM 2708 O PHE A 170 -18.379 -0.794 13.832 1.00 0.00 O ATOM 2709 CB PHE A 170 -17.046 -3.573 13.073 1.00 0.00 C ATOM 2710 CG PHE A 170 -17.850 -4.153 11.937 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -19.189 -3.782 11.766 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -17.259 -5.064 11.054 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -19.936 -4.320 10.712 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -18.006 -5.603 10.000 1.00 0.00 C ATOM 2715 CZ PHE A 170 -19.344 -5.231 9.829 1.00 0.00 C ATOM 2716 H PHE A 170 -14.693 -2.897 12.934 1.00 0.00 H ATOM 2717 HA PHE A 170 -17.096 -1.846 11.793 1.00 0.00 H ATOM 2718 1HB PHE A 170 -16.137 -4.143 13.200 1.00 0.00 H ATOM 2719 2HB PHE A 170 -17.627 -3.612 13.983 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -19.644 -3.079 12.448 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -16.226 -5.349 11.186 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -20.968 -4.033 10.581 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -17.549 -6.306 9.319 1.00 0.00 H ATOM 2724 HZ PHE A 170 -19.921 -5.647 9.015 1.00 0.00 H ATOM 2725 N LYS A 171 -16.403 -0.832 14.792 1.00 0.00 N ATOM 2726 CA LYS A 171 -16.863 0.073 15.885 1.00 0.00 C ATOM 2727 C LYS A 171 -15.981 1.326 15.946 1.00 0.00 C ATOM 2728 O LYS A 171 -16.393 2.363 16.424 1.00 0.00 O ATOM 2729 CB LYS A 171 -16.716 -0.752 17.166 1.00 0.00 C ATOM 2730 CG LYS A 171 -17.260 -2.164 16.932 1.00 0.00 C ATOM 2731 CD LYS A 171 -18.774 -2.100 16.715 1.00 0.00 C ATOM 2732 CE LYS A 171 -19.494 -2.551 17.988 1.00 0.00 C ATOM 2733 NZ LYS A 171 -20.869 -2.913 17.544 1.00 0.00 N ATOM 2734 H LYS A 171 -15.480 -1.161 14.785 1.00 0.00 H ATOM 2735 HA LYS A 171 -17.897 0.345 15.741 1.00 0.00 H ATOM 2736 1HB LYS A 171 -15.672 -0.808 17.439 1.00 0.00 H ATOM 2737 2HB LYS A 171 -17.271 -0.282 17.964 1.00 0.00 H ATOM 2738 1HG LYS A 171 -16.788 -2.590 16.059 1.00 0.00 H ATOM 2739 2HG LYS A 171 -17.047 -2.780 17.793 1.00 0.00 H ATOM 2740 1HD LYS A 171 -19.060 -1.086 16.479 1.00 0.00 H ATOM 2741 2HD LYS A 171 -19.049 -2.751 15.899 1.00 0.00 H ATOM 2742 1HE LYS A 171 -18.996 -3.410 18.417 1.00 0.00 H ATOM 2743 2HE LYS A 171 -19.538 -1.744 18.703 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -21.191 -2.236 16.823 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -21.515 -2.887 18.359 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -20.860 -3.870 17.138 1.00 0.00 H ATOM 2747 N ARG A 172 -14.771 1.234 15.466 1.00 0.00 N ATOM 2748 CA ARG A 172 -13.863 2.418 15.499 1.00 0.00 C ATOM 2749 C ARG A 172 -14.083 3.294 14.261 1.00 0.00 C ATOM 2750 O ARG A 172 -13.932 4.499 14.308 1.00 0.00 O ATOM 2751 CB ARG A 172 -12.450 1.831 15.502 1.00 0.00 C ATOM 2752 CG ARG A 172 -12.059 1.461 16.933 1.00 0.00 C ATOM 2753 CD ARG A 172 -10.768 2.188 17.316 1.00 0.00 C ATOM 2754 NE ARG A 172 -11.219 3.491 17.881 1.00 0.00 N ATOM 2755 CZ ARG A 172 -10.726 3.919 19.011 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -9.443 4.126 19.127 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -11.519 4.144 20.023 1.00 0.00 N ATOM 2758 H ARG A 172 -14.457 0.387 15.085 1.00 0.00 H ATOM 2759 HA ARG A 172 -14.025 2.991 16.398 1.00 0.00 H ATOM 2760 1HB ARG A 172 -12.426 0.948 14.881 1.00 0.00 H ATOM 2761 2HB ARG A 172 -11.754 2.562 15.117 1.00 0.00 H ATOM 2762 1HG ARG A 172 -12.850 1.751 17.608 1.00 0.00 H ATOM 2763 2HG ARG A 172 -11.903 0.394 16.998 1.00 0.00 H ATOM 2764 1HD ARG A 172 -10.225 1.621 18.059 1.00 0.00 H ATOM 2765 2HD ARG A 172 -10.156 2.356 16.444 1.00 0.00 H ATOM 2766 HE ARG A 172 -11.889 4.025 17.405 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -8.837 3.955 18.351 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -9.067 4.455 19.993 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -12.502 3.986 19.934 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -11.144 4.473 20.889 1.00 0.00 H ATOM 2771 N ILE A 173 -14.438 2.700 13.154 1.00 0.00 N ATOM 2772 CA ILE A 173 -14.665 3.503 11.917 1.00 0.00 C ATOM 2773 C ILE A 173 -15.710 4.593 12.172 1.00 0.00 C ATOM 2774 O ILE A 173 -15.475 5.760 11.926 1.00 0.00 O ATOM 2775 CB ILE A 173 -15.180 2.503 10.882 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -14.022 1.622 10.404 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -15.768 3.264 9.692 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -14.562 0.497 9.518 1.00 0.00 C ATOM 2779 H ILE A 173 -14.555 1.728 13.135 1.00 0.00 H ATOM 2780 HA ILE A 173 -13.740 3.940 11.577 1.00 0.00 H ATOM 2781 HB ILE A 173 -15.946 1.885 11.328 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -13.324 2.223 9.838 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -13.519 1.194 11.259 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -16.060 2.565 8.923 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -15.028 3.945 9.298 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -16.633 3.823 10.017 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -13.776 0.142 8.869 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -15.381 0.872 8.919 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -14.911 -0.314 10.137 1.00 0.00 H ATOM 2790 N GLY A 174 -16.861 4.222 12.661 1.00 0.00 N ATOM 2791 CA GLY A 174 -17.920 5.238 12.927 1.00 0.00 C ATOM 2792 C GLY A 174 -19.183 4.880 12.142 1.00 0.00 C ATOM 2793 O GLY A 174 -19.191 4.878 10.927 1.00 0.00 O ATOM 2794 H GLY A 174 -17.031 3.276 12.850 1.00 0.00 H ATOM 2795 1HA GLY A 174 -18.143 5.255 13.986 1.00 0.00 H ATOM 2796 2HA GLY A 174 -17.571 6.212 12.618 1.00 0.00 H ATOM 2797 N GLU A 175 -20.252 4.577 12.828 1.00 0.00 N ATOM 2798 CA GLU A 175 -21.516 4.220 12.119 1.00 0.00 C ATOM 2799 C GLU A 175 -21.771 5.193 10.965 1.00 0.00 C ATOM 2800 O GLU A 175 -22.431 4.865 9.998 1.00 0.00 O ATOM 2801 CB GLU A 175 -22.613 4.342 13.176 1.00 0.00 C ATOM 2802 CG GLU A 175 -22.516 5.709 13.853 1.00 0.00 C ATOM 2803 CD GLU A 175 -23.890 6.110 14.394 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -24.751 6.431 13.591 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -24.057 6.088 15.602 1.00 0.00 O ATOM 2806 H GLU A 175 -20.225 4.585 13.807 1.00 0.00 H ATOM 2807 HA GLU A 175 -21.470 3.206 11.755 1.00 0.00 H ATOM 2808 1HB GLU A 175 -23.579 4.238 12.705 1.00 0.00 H ATOM 2809 2HB GLU A 175 -22.488 3.567 13.916 1.00 0.00 H ATOM 2810 1HG GLU A 175 -21.807 5.658 14.667 1.00 0.00 H ATOM 2811 2HG GLU A 175 -22.186 6.445 13.135 1.00 0.00 H ATOM 2812 N SER A 176 -21.254 6.389 11.060 1.00 0.00 N ATOM 2813 CA SER A 176 -21.468 7.380 9.967 1.00 0.00 C ATOM 2814 C SER A 176 -20.782 6.908 8.683 1.00 0.00 C ATOM 2815 O SER A 176 -21.396 6.806 7.640 1.00 0.00 O ATOM 2816 CB SER A 176 -20.824 8.671 10.470 1.00 0.00 C ATOM 2817 OG SER A 176 -21.398 9.028 11.720 1.00 0.00 O ATOM 2818 H SER A 176 -20.726 6.635 11.848 1.00 0.00 H ATOM 2819 HA SER A 176 -22.522 7.535 9.798 1.00 0.00 H ATOM 2820 1HB SER A 176 -19.765 8.522 10.595 1.00 0.00 H ATOM 2821 2HB SER A 176 -20.991 9.461 9.748 1.00 0.00 H ATOM 2822 HG SER A 176 -20.875 9.742 12.091 1.00 0.00 H ATOM 2823 N ALA A 177 -19.510 6.621 8.752 1.00 0.00 N ATOM 2824 CA ALA A 177 -18.780 6.156 7.538 1.00 0.00 C ATOM 2825 C ALA A 177 -19.520 4.985 6.886 1.00 0.00 C ATOM 2826 O ALA A 177 -19.764 4.978 5.696 1.00 0.00 O ATOM 2827 CB ALA A 177 -17.413 5.705 8.049 1.00 0.00 C ATOM 2828 H ALA A 177 -19.034 6.712 9.605 1.00 0.00 H ATOM 2829 HA ALA A 177 -18.660 6.967 6.836 1.00 0.00 H ATOM 2830 1HB ALA A 177 -16.873 5.218 7.251 1.00 0.00 H ATOM 2831 2HB ALA A 177 -17.547 5.015 8.868 1.00 0.00 H ATOM 2832 3HB ALA A 177 -16.855 6.564 8.390 1.00 0.00 H ATOM 2833 N ILE A 178 -19.878 3.991 7.655 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.598 2.822 7.073 1.00 0.00 C ATOM 2835 C ILE A 178 -21.828 3.296 6.293 1.00 0.00 C ATOM 2836 O ILE A 178 -22.222 2.694 5.314 1.00 0.00 O ATOM 2837 CB ILE A 178 -21.013 1.977 8.277 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -19.776 1.301 8.875 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -22.010 0.904 7.832 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -19.485 1.896 10.255 1.00 0.00 C ATOM 2841 H ILE A 178 -19.670 4.013 8.613 1.00 0.00 H ATOM 2842 HA ILE A 178 -19.941 2.255 6.433 1.00 0.00 H ATOM 2843 HB ILE A 178 -21.475 2.611 9.019 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -19.956 0.240 8.971 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -18.927 1.466 8.228 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -21.795 -0.021 8.345 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -21.926 0.754 6.766 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -23.014 1.223 8.072 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -20.376 1.845 10.862 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -19.182 2.926 10.146 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -18.694 1.336 10.729 1.00 0.00 H ATOM 2852 N SER A 179 -22.432 4.375 6.712 1.00 0.00 N ATOM 2853 CA SER A 179 -23.630 4.885 5.985 1.00 0.00 C ATOM 2854 C SER A 179 -23.201 5.557 4.678 1.00 0.00 C ATOM 2855 O SER A 179 -23.908 5.524 3.690 1.00 0.00 O ATOM 2856 CB SER A 179 -24.266 5.904 6.929 1.00 0.00 C ATOM 2857 OG SER A 179 -25.394 5.314 7.563 1.00 0.00 O ATOM 2858 H SER A 179 -22.096 4.851 7.499 1.00 0.00 H ATOM 2859 HA SER A 179 -24.323 4.083 5.787 1.00 0.00 H ATOM 2860 1HB SER A 179 -23.552 6.198 7.679 1.00 0.00 H ATOM 2861 2HB SER A 179 -24.572 6.774 6.365 1.00 0.00 H ATOM 2862 HG SER A 179 -25.714 5.926 8.231 1.00 0.00 H ATOM 2863 N ARG A 180 -22.043 6.160 4.663 1.00 0.00 N ATOM 2864 CA ARG A 180 -21.557 6.826 3.432 1.00 0.00 C ATOM 2865 C ARG A 180 -21.374 5.795 2.316 1.00 0.00 C ATOM 2866 O ARG A 180 -21.570 6.080 1.151 1.00 0.00 O ATOM 2867 CB ARG A 180 -20.211 7.413 3.842 1.00 0.00 C ATOM 2868 CG ARG A 180 -20.321 8.131 5.192 1.00 0.00 C ATOM 2869 CD ARG A 180 -21.649 8.887 5.288 1.00 0.00 C ATOM 2870 NE ARG A 180 -21.449 9.860 6.396 1.00 0.00 N ATOM 2871 CZ ARG A 180 -22.244 10.888 6.515 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -23.507 10.707 6.792 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -21.776 12.096 6.361 1.00 0.00 N ATOM 2874 H ARG A 180 -21.484 6.174 5.462 1.00 0.00 H ATOM 2875 HA ARG A 180 -22.230 7.611 3.126 1.00 0.00 H ATOM 2876 1HB ARG A 180 -19.489 6.619 3.922 1.00 0.00 H ATOM 2877 2HB ARG A 180 -19.895 8.105 3.098 1.00 0.00 H ATOM 2878 1HG ARG A 180 -20.259 7.406 5.988 1.00 0.00 H ATOM 2879 2HG ARG A 180 -19.509 8.828 5.287 1.00 0.00 H ATOM 2880 1HD ARG A 180 -21.856 9.403 4.361 1.00 0.00 H ATOM 2881 2HD ARG A 180 -22.453 8.209 5.532 1.00 0.00 H ATOM 2882 HE ARG A 180 -20.719 9.730 7.037 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -23.865 9.781 6.911 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -24.116 11.494 6.881 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -20.808 12.234 6.152 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -22.386 12.884 6.451 1.00 0.00 H ATOM 2887 N TYR A 181 -21.021 4.593 2.673 1.00 0.00 N ATOM 2888 CA TYR A 181 -20.843 3.523 1.658 1.00 0.00 C ATOM 2889 C TYR A 181 -21.656 2.326 2.115 1.00 0.00 C ATOM 2890 O TYR A 181 -21.341 1.187 1.833 1.00 0.00 O ATOM 2891 CB TYR A 181 -19.349 3.188 1.657 1.00 0.00 C ATOM 2892 CG TYR A 181 -18.536 4.459 1.676 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -18.144 5.060 0.473 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -18.171 5.037 2.897 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -17.388 6.239 0.492 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -17.416 6.216 2.918 1.00 0.00 C ATOM 2897 CZ TYR A 181 -17.024 6.817 1.716 1.00 0.00 C ATOM 2898 OH TYR A 181 -16.279 7.979 1.734 1.00 0.00 O ATOM 2899 H TYR A 181 -20.893 4.383 3.623 1.00 0.00 H ATOM 2900 HA TYR A 181 -21.161 3.860 0.683 1.00 0.00 H ATOM 2901 1HB TYR A 181 -19.113 2.600 2.532 1.00 0.00 H ATOM 2902 2HB TYR A 181 -19.108 2.623 0.769 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -18.425 4.614 -0.469 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -18.474 4.573 3.825 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -17.085 6.701 -0.435 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -17.138 6.663 3.862 1.00 0.00 H ATOM 2907 HH TYR A 181 -15.781 8.025 0.914 1.00 0.00 H ATOM 2908 N PHE A 182 -22.697 2.591 2.848 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.542 1.497 3.370 1.00 0.00 C ATOM 2910 C PHE A 182 -23.846 0.488 2.265 1.00 0.00 C ATOM 2911 O PHE A 182 -23.647 -0.701 2.414 1.00 0.00 O ATOM 2912 CB PHE A 182 -24.830 2.181 3.815 1.00 0.00 C ATOM 2913 CG PHE A 182 -25.450 1.398 4.944 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -26.496 0.508 4.676 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -24.981 1.557 6.252 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -27.075 -0.222 5.717 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -25.561 0.827 7.295 1.00 0.00 C ATOM 2918 CZ PHE A 182 -26.609 -0.064 7.028 1.00 0.00 C ATOM 2919 H PHE A 182 -22.911 3.522 3.071 1.00 0.00 H ATOM 2920 HA PHE A 182 -23.059 1.029 4.208 1.00 0.00 H ATOM 2921 1HB PHE A 182 -24.606 3.182 4.142 1.00 0.00 H ATOM 2922 2HB PHE A 182 -25.519 2.221 2.987 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -26.856 0.387 3.665 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -24.173 2.244 6.458 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -27.883 -0.909 5.511 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -25.202 0.950 8.306 1.00 0.00 H ATOM 2927 HZ PHE A 182 -27.056 -0.628 7.833 1.00 0.00 H ATOM 2928 N GLU A 183 -24.329 0.966 1.156 1.00 0.00 N ATOM 2929 CA GLU A 183 -24.658 0.047 0.021 1.00 0.00 C ATOM 2930 C GLU A 183 -23.366 -0.496 -0.584 1.00 0.00 C ATOM 2931 O GLU A 183 -23.272 -1.646 -0.959 1.00 0.00 O ATOM 2932 CB GLU A 183 -25.407 0.892 -1.020 1.00 0.00 C ATOM 2933 CG GLU A 183 -26.235 1.977 -0.330 1.00 0.00 C ATOM 2934 CD GLU A 183 -27.412 2.374 -1.223 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -28.449 2.721 -0.683 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -27.256 2.324 -2.432 1.00 0.00 O ATOM 2937 H GLU A 183 -24.473 1.933 1.074 1.00 0.00 H ATOM 2938 HA GLU A 183 -25.284 -0.763 0.361 1.00 0.00 H ATOM 2939 1HB GLU A 183 -24.692 1.355 -1.685 1.00 0.00 H ATOM 2940 2HB GLU A 183 -26.063 0.252 -1.592 1.00 0.00 H ATOM 2941 1HG GLU A 183 -26.605 1.601 0.613 1.00 0.00 H ATOM 2942 2HG GLU A 183 -25.608 2.839 -0.154 1.00 0.00 H ATOM 2943 N GLU A 184 -22.371 0.334 -0.679 1.00 0.00 N ATOM 2944 CA GLU A 184 -21.071 -0.117 -1.256 1.00 0.00 C ATOM 2945 C GLU A 184 -20.386 -1.110 -0.312 1.00 0.00 C ATOM 2946 O GLU A 184 -19.572 -1.913 -0.726 1.00 0.00 O ATOM 2947 CB GLU A 184 -20.235 1.156 -1.391 1.00 0.00 C ATOM 2948 CG GLU A 184 -20.557 1.839 -2.721 1.00 0.00 C ATOM 2949 CD GLU A 184 -19.267 2.046 -3.516 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -18.754 1.071 -4.039 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -18.813 3.176 -3.586 1.00 0.00 O ATOM 2952 H GLU A 184 -22.480 1.260 -0.368 1.00 0.00 H ATOM 2953 HA GLU A 184 -21.224 -0.562 -2.226 1.00 0.00 H ATOM 2954 1HB GLU A 184 -20.467 1.826 -0.576 1.00 0.00 H ATOM 2955 2HB GLU A 184 -19.186 0.903 -1.362 1.00 0.00 H ATOM 2956 1HG GLU A 184 -21.235 1.218 -3.289 1.00 0.00 H ATOM 2957 2HG GLU A 184 -21.019 2.796 -2.531 1.00 0.00 H ATOM 2958 N TYR A 185 -20.695 -1.056 0.956 1.00 0.00 N ATOM 2959 CA TYR A 185 -20.047 -1.989 1.924 1.00 0.00 C ATOM 2960 C TYR A 185 -20.696 -3.378 1.872 1.00 0.00 C ATOM 2961 O TYR A 185 -20.018 -4.385 1.942 1.00 0.00 O ATOM 2962 CB TYR A 185 -20.260 -1.347 3.297 1.00 0.00 C ATOM 2963 CG TYR A 185 -18.933 -1.232 4.013 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -18.225 -2.388 4.362 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -18.409 0.030 4.323 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -16.993 -2.284 5.020 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -17.177 0.134 4.981 1.00 0.00 C ATOM 2968 CZ TYR A 185 -16.469 -1.023 5.329 1.00 0.00 C ATOM 2969 OH TYR A 185 -15.254 -0.919 5.975 1.00 0.00 O ATOM 2970 H TYR A 185 -21.347 -0.395 1.274 1.00 0.00 H ATOM 2971 HA TYR A 185 -18.991 -2.064 1.719 1.00 0.00 H ATOM 2972 1HB TYR A 185 -20.688 -0.363 3.173 1.00 0.00 H ATOM 2973 2HB TYR A 185 -20.931 -1.960 3.882 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -18.628 -3.361 4.124 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -18.955 0.922 4.055 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -16.447 -3.176 5.289 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -16.773 1.106 5.222 1.00 0.00 H ATOM 2978 HH TYR A 185 -14.640 -0.484 5.379 1.00 0.00 H ATOM 2979 N ARG A 186 -21.996 -3.450 1.762 1.00 0.00 N ATOM 2980 CA ARG A 186 -22.663 -4.771 1.717 1.00 0.00 C ATOM 2981 C ARG A 186 -22.354 -5.490 0.404 1.00 0.00 C ATOM 2982 O ARG A 186 -22.700 -6.638 0.214 1.00 0.00 O ATOM 2983 CB ARG A 186 -24.145 -4.445 1.818 1.00 0.00 C ATOM 2984 CG ARG A 186 -24.503 -3.413 0.756 1.00 0.00 C ATOM 2985 CD ARG A 186 -25.866 -3.749 0.151 1.00 0.00 C ATOM 2986 NE ARG A 186 -26.845 -3.544 1.254 1.00 0.00 N ATOM 2987 CZ ARG A 186 -28.125 -3.654 1.018 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -28.609 -4.776 0.561 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -28.918 -2.644 1.240 1.00 0.00 N ATOM 2990 H ARG A 186 -22.538 -2.639 1.713 1.00 0.00 H ATOM 2991 HA ARG A 186 -22.360 -5.364 2.552 1.00 0.00 H ATOM 2992 1HB ARG A 186 -24.713 -5.335 1.657 1.00 0.00 H ATOM 2993 2HB ARG A 186 -24.364 -4.045 2.797 1.00 0.00 H ATOM 2994 1HG ARG A 186 -24.534 -2.435 1.207 1.00 0.00 H ATOM 2995 2HG ARG A 186 -23.754 -3.429 -0.021 1.00 0.00 H ATOM 2996 1HD ARG A 186 -26.080 -3.084 -0.673 1.00 0.00 H ATOM 2997 2HD ARG A 186 -25.888 -4.777 -0.176 1.00 0.00 H ATOM 2998 HE ARG A 186 -26.529 -3.329 2.156 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -28.001 -5.551 0.390 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -29.588 -4.859 0.380 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -28.549 -1.785 1.592 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -29.899 -2.730 1.058 1.00 0.00 H ATOM 3003 N ARG A 187 -21.709 -4.814 -0.500 1.00 0.00 N ATOM 3004 CA ARG A 187 -21.370 -5.436 -1.815 1.00 0.00 C ATOM 3005 C ARG A 187 -20.928 -6.889 -1.624 1.00 0.00 C ATOM 3006 O ARG A 187 -19.848 -7.161 -1.140 1.00 0.00 O ATOM 3007 CB ARG A 187 -20.217 -4.594 -2.364 1.00 0.00 C ATOM 3008 CG ARG A 187 -19.571 -5.317 -3.549 1.00 0.00 C ATOM 3009 CD ARG A 187 -18.326 -4.549 -4.001 1.00 0.00 C ATOM 3010 NE ARG A 187 -18.764 -3.769 -5.191 1.00 0.00 N ATOM 3011 CZ ARG A 187 -19.262 -2.574 -5.039 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -18.490 -1.587 -4.677 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -20.534 -2.365 -5.244 1.00 0.00 N ATOM 3014 H ARG A 187 -21.447 -3.890 -0.314 1.00 0.00 H ATOM 3015 HA ARG A 187 -22.214 -5.384 -2.486 1.00 0.00 H ATOM 3016 1HB ARG A 187 -20.594 -3.635 -2.689 1.00 0.00 H ATOM 3017 2HB ARG A 187 -19.479 -4.448 -1.590 1.00 0.00 H ATOM 3018 1HG ARG A 187 -19.291 -6.318 -3.249 1.00 0.00 H ATOM 3019 2HG ARG A 187 -20.275 -5.371 -4.365 1.00 0.00 H ATOM 3020 1HD ARG A 187 -17.991 -3.885 -3.216 1.00 0.00 H ATOM 3021 2HD ARG A 187 -17.540 -5.234 -4.276 1.00 0.00 H ATOM 3022 HE ARG A 187 -18.677 -4.152 -6.089 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -17.516 -1.747 -4.518 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -18.872 -0.671 -4.558 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -21.126 -3.122 -5.519 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -20.916 -1.449 -5.124 1.00 0.00 H ATOM 3027 N PHE A 188 -21.753 -7.824 -2.009 1.00 0.00 N ATOM 3028 CA PHE A 188 -21.379 -9.259 -1.857 1.00 0.00 C ATOM 3029 C PHE A 188 -20.940 -9.546 -0.417 1.00 0.00 C ATOM 3030 O PHE A 188 -19.975 -10.245 -0.181 1.00 0.00 O ATOM 3031 CB PHE A 188 -20.212 -9.457 -2.822 1.00 0.00 C ATOM 3032 CG PHE A 188 -20.186 -10.888 -3.295 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -19.093 -11.707 -2.984 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -21.252 -11.396 -4.044 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -19.069 -13.035 -3.423 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -21.226 -12.726 -4.483 1.00 0.00 C ATOM 3037 CZ PHE A 188 -20.135 -13.545 -4.172 1.00 0.00 C ATOM 3038 H PHE A 188 -22.618 -7.583 -2.402 1.00 0.00 H ATOM 3039 HA PHE A 188 -22.201 -9.897 -2.138 1.00 0.00 H ATOM 3040 1HB PHE A 188 -20.335 -8.799 -3.671 1.00 0.00 H ATOM 3041 2HB PHE A 188 -19.285 -9.225 -2.319 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -18.271 -11.313 -2.406 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -22.094 -10.764 -4.283 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -18.226 -13.667 -3.183 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -22.050 -13.119 -5.061 1.00 0.00 H ATOM 3046 HZ PHE A 188 -20.115 -14.570 -4.511 1.00 0.00 H ATOM 3047 N PHE A 189 -21.642 -9.013 0.546 1.00 0.00 N ATOM 3048 CA PHE A 189 -21.261 -9.258 1.968 1.00 0.00 C ATOM 3049 C PHE A 189 -22.249 -8.565 2.908 1.00 0.00 C ATOM 3050 O PHE A 189 -22.605 -7.423 2.701 1.00 0.00 O ATOM 3051 CB PHE A 189 -19.866 -8.649 2.115 1.00 0.00 C ATOM 3052 CG PHE A 189 -19.381 -8.838 3.533 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -18.750 -10.032 3.903 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -19.564 -7.820 4.476 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -18.301 -10.208 5.216 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -19.114 -7.997 5.791 1.00 0.00 C ATOM 3057 CZ PHE A 189 -18.483 -9.190 6.161 1.00 0.00 C ATOM 3058 H PHE A 189 -22.417 -8.452 0.336 1.00 0.00 H ATOM 3059 HA PHE A 189 -21.225 -10.316 2.172 1.00 0.00 H ATOM 3060 1HB PHE A 189 -19.187 -9.139 1.432 1.00 0.00 H ATOM 3061 2HB PHE A 189 -19.907 -7.595 1.888 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -18.609 -10.817 3.175 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -20.050 -6.900 4.191 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -17.814 -11.128 5.502 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -19.254 -7.211 6.519 1.00 0.00 H ATOM 3066 HZ PHE A 189 -18.136 -9.326 7.175 1.00 0.00 H ATOM 3067 N PRO A 190 -22.658 -9.281 3.919 1.00 0.00 N ATOM 3068 CA PRO A 190 -23.612 -8.723 4.906 1.00 0.00 C ATOM 3069 C PRO A 190 -22.896 -7.745 5.842 1.00 0.00 C ATOM 3070 O PRO A 190 -21.824 -8.023 6.344 1.00 0.00 O ATOM 3071 CB PRO A 190 -24.092 -9.952 5.672 1.00 0.00 C ATOM 3072 CG PRO A 190 -22.994 -10.959 5.525 1.00 0.00 C ATOM 3073 CD PRO A 190 -22.279 -10.664 4.231 1.00 0.00 C ATOM 3074 HA PRO A 190 -24.442 -8.246 4.411 1.00 0.00 H ATOM 3075 1HB PRO A 190 -24.244 -9.707 6.713 1.00 0.00 H ATOM 3076 2HB PRO A 190 -25.003 -10.333 5.237 1.00 0.00 H ATOM 3077 1HG PRO A 190 -22.307 -10.875 6.356 1.00 0.00 H ATOM 3078 2HG PRO A 190 -23.410 -11.955 5.490 1.00 0.00 H ATOM 3079 1HD PRO A 190 -21.209 -10.746 4.364 1.00 0.00 H ATOM 3080 2HD PRO A 190 -22.618 -11.328 3.451 1.00 0.00 H ATOM 3081 N ILE A 191 -23.479 -6.602 6.085 1.00 0.00 N ATOM 3082 CA ILE A 191 -22.828 -5.610 6.991 1.00 0.00 C ATOM 3083 C ILE A 191 -23.113 -5.965 8.453 1.00 0.00 C ATOM 3084 O ILE A 191 -24.193 -5.738 8.960 1.00 0.00 O ATOM 3085 CB ILE A 191 -23.461 -4.264 6.632 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -23.320 -4.019 5.127 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -22.748 -3.149 7.401 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -23.837 -2.619 4.783 1.00 0.00 C ATOM 3089 H ILE A 191 -24.344 -6.394 5.672 1.00 0.00 H ATOM 3090 HA ILE A 191 -21.766 -5.578 6.811 1.00 0.00 H ATOM 3091 HB ILE A 191 -24.508 -4.276 6.902 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -22.280 -4.099 4.845 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -23.897 -4.754 4.587 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -21.846 -2.869 6.876 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -22.495 -3.498 8.390 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -23.400 -2.291 7.478 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -23.665 -1.956 5.618 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -24.895 -2.668 4.574 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -23.315 -2.247 3.915 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 20.277 -8.027 -6.386 1.00 0.00 O ATOM 3102 C5* G B 1 19.389 -7.117 -7.039 1.00 0.00 C ATOM 3103 C4* G B 1 18.477 -6.445 -6.039 1.00 0.00 C ATOM 3104 O4* G B 1 18.319 -7.281 -4.875 1.00 0.00 O ATOM 3105 C3* G B 1 18.985 -5.127 -5.477 1.00 0.00 C ATOM 3106 O3* G B 1 18.734 -4.055 -6.391 1.00 0.00 O ATOM 3107 C2* G B 1 18.158 -4.998 -4.221 1.00 0.00 C ATOM 3108 C1* G B 1 18.062 -6.452 -3.745 1.00 0.00 C ATOM 3109 N9 G B 1 19.024 -6.802 -2.706 1.00 0.00 N ATOM 3110 C8 G B 1 20.205 -6.161 -2.426 1.00 0.00 C ATOM 3111 N7 G B 1 20.863 -6.700 -1.436 1.00 0.00 N ATOM 3112 C5 G B 1 20.065 -7.763 -1.036 1.00 0.00 C ATOM 3113 C6 G B 1 20.256 -8.719 -0.003 1.00 0.00 C ATOM 3114 O6 G B 1 21.201 -8.819 0.791 1.00 0.00 O ATOM 3115 N1 G B 1 19.199 -9.622 0.058 1.00 0.00 N ATOM 3116 C2 G B 1 18.101 -9.611 -0.767 1.00 0.00 C ATOM 3117 N2 G B 1 17.188 -10.567 -0.549 1.00 0.00 N ATOM 3118 N3 G B 1 17.912 -8.727 -1.732 1.00 0.00 N ATOM 3119 C4 G B 1 18.926 -7.839 -1.810 1.00 0.00 C ATOM 3120 1H5* G B 1 18.782 -7.659 -7.764 1.00 0.00 H ATOM 3121 2H5* G B 1 19.967 -6.353 -7.560 1.00 0.00 H ATOM 3122 H4* G B 1 17.532 -6.224 -6.536 1.00 0.00 H ATOM 3123 H3* G B 1 20.044 -5.175 -5.250 1.00 0.00 H ATOM 3124 H1* G B 1 17.060 -6.680 -3.383 1.00 0.00 H ATOM 3125 H8 G B 1 20.553 -5.295 -2.969 1.00 0.00 H ATOM 3126 H1 G B 1 19.244 -10.344 0.764 1.00 0.00 H ATOM 3127 1H2 G B 1 16.358 -10.611 -1.124 1.00 0.00 H ATOM 3128 2H2 G B 1 17.328 -11.242 0.189 1.00 0.00 H ATOM 3129 H5T G B 1 21.124 -7.585 -6.298 1.00 0.00 H ATOM 3130 1H2* G B 1 18.647 -4.355 -3.487 1.00 0.00 H ATOM 3131 2H2* G B 1 17.182 -4.563 -4.437 1.00 0.00 H ATOM 3132 P T B 2 19.833 -2.898 -6.582 1.00 0.00 P ATOM 3133 O1P T B 2 20.172 -2.840 -8.027 1.00 0.00 O ATOM 3134 O2P T B 2 20.912 -3.102 -5.582 1.00 0.00 O ATOM 3135 O5* T B 2 19.046 -1.563 -6.208 1.00 0.00 O ATOM 3136 C5* T B 2 17.623 -1.508 -6.290 1.00 0.00 C ATOM 3137 C4* T B 2 17.175 -0.107 -6.631 1.00 0.00 C ATOM 3138 O4* T B 2 16.933 -0.025 -8.053 1.00 0.00 O ATOM 3139 C3* T B 2 15.876 0.336 -5.950 1.00 0.00 C ATOM 3140 O3* T B 2 16.076 1.594 -5.298 1.00 0.00 O ATOM 3141 C2* T B 2 14.872 0.483 -7.084 1.00 0.00 C ATOM 3142 C1* T B 2 15.551 -0.152 -8.281 1.00 0.00 C ATOM 3143 N1 T B 2 15.257 -1.577 -8.485 1.00 0.00 N ATOM 3144 C2 T B 2 15.650 -2.176 -9.661 1.00 0.00 C ATOM 3145 O2 T B 2 16.225 -1.577 -10.554 1.00 0.00 O ATOM 3146 N3 T B 2 15.340 -3.509 -9.752 1.00 0.00 N ATOM 3147 C4 T B 2 14.694 -4.280 -8.806 1.00 0.00 C ATOM 3148 O4 T B 2 14.480 -5.469 -9.027 1.00 0.00 O ATOM 3149 C5 T B 2 14.311 -3.580 -7.601 1.00 0.00 C ATOM 3150 C5M T B 2 13.631 -4.338 -6.506 1.00 0.00 C ATOM 3151 C6 T B 2 14.606 -2.279 -7.502 1.00 0.00 C ATOM 3152 1H5* T B 2 17.189 -1.798 -5.333 1.00 0.00 H ATOM 3153 2H5* T B 2 17.272 -2.194 -7.062 1.00 0.00 H ATOM 3154 H4* T B 2 17.951 0.576 -6.291 1.00 0.00 H ATOM 3155 H3* T B 2 15.554 -0.397 -5.212 1.00 0.00 H ATOM 3156 1H2* T B 2 13.923 0.001 -6.844 1.00 0.00 H ATOM 3157 2H2* T B 2 14.662 1.530 -7.297 1.00 0.00 H ATOM 3158 H1* T B 2 15.308 0.385 -9.188 1.00 0.00 H ATOM 3159 H3 T B 2 15.620 -3.977 -10.602 1.00 0.00 H ATOM 3160 1H5M T B 2 12.696 -4.756 -6.879 1.00 0.00 H ATOM 3161 2H5M T B 2 13.423 -3.663 -5.676 1.00 0.00 H ATOM 3162 3H5M T B 2 14.279 -5.143 -6.165 1.00 0.00 H ATOM 3163 H6 T B 2 14.312 -1.744 -6.604 1.00 0.00 H ATOM 3164 P G B 3 15.038 2.082 -4.173 1.00 0.00 P ATOM 3165 O1P G B 3 15.741 2.103 -2.866 1.00 0.00 O ATOM 3166 O2P G B 3 13.802 1.274 -4.330 1.00 0.00 O ATOM 3167 O5* G B 3 14.705 3.584 -4.585 1.00 0.00 O ATOM 3168 C5* G B 3 13.995 3.871 -5.789 1.00 0.00 C ATOM 3169 C4* G B 3 14.287 5.282 -6.244 1.00 0.00 C ATOM 3170 O4* G B 3 15.143 5.236 -7.405 1.00 0.00 O ATOM 3171 C3* G B 3 13.068 6.071 -6.701 1.00 0.00 C ATOM 3172 O3* G B 3 13.320 7.476 -6.595 1.00 0.00 O ATOM 3173 C2* G B 3 12.920 5.635 -8.145 1.00 0.00 C ATOM 3174 C1* G B 3 14.356 5.382 -8.581 1.00 0.00 C ATOM 3175 N9 G B 3 14.514 4.168 -9.373 1.00 0.00 N ATOM 3176 C8 G B 3 14.024 2.927 -9.061 1.00 0.00 C ATOM 3177 N7 G B 3 14.310 2.019 -9.953 1.00 0.00 N ATOM 3178 C5 G B 3 15.035 2.708 -10.918 1.00 0.00 C ATOM 3179 C6 G B 3 15.615 2.256 -12.130 1.00 0.00 C ATOM 3180 O6 G B 3 15.604 1.118 -12.612 1.00 0.00 O ATOM 3181 N1 G B 3 16.262 3.287 -12.804 1.00 0.00 N ATOM 3182 C2 G B 3 16.339 4.587 -12.369 1.00 0.00 C ATOM 3183 N2 G B 3 17.010 5.439 -13.158 1.00 0.00 N ATOM 3184 N3 G B 3 15.802 5.022 -11.242 1.00 0.00 N ATOM 3185 C4 G B 3 15.170 4.037 -10.571 1.00 0.00 C ATOM 3186 1H5* G B 3 12.924 3.766 -5.616 1.00 0.00 H ATOM 3187 2H5* G B 3 14.302 3.175 -6.569 1.00 0.00 H ATOM 3188 H4* G B 3 14.724 5.824 -5.404 1.00 0.00 H ATOM 3189 H3* G B 3 12.195 5.813 -6.113 1.00 0.00 H ATOM 3190 H1* G B 3 14.744 6.221 -9.148 1.00 0.00 H ATOM 3191 H8 G B 3 13.448 2.729 -8.168 1.00 0.00 H ATOM 3192 H1 G B 3 16.708 3.066 -13.683 1.00 0.00 H ATOM 3193 1H2 G B 3 17.102 6.409 -12.891 1.00 0.00 H ATOM 3194 2H2 G B 3 17.425 5.111 -14.018 1.00 0.00 H ATOM 3195 1H2* G B 3 12.301 4.741 -8.225 1.00 0.00 H ATOM 3196 2H2* G B 3 12.451 6.410 -8.749 1.00 0.00 H ATOM 3197 P T B 4 12.770 8.475 -7.728 1.00 0.00 P ATOM 3198 O1P T B 4 13.633 8.306 -8.926 1.00 0.00 O ATOM 3199 O2P T B 4 12.608 9.823 -7.125 1.00 0.00 O ATOM 3200 O5* T B 4 11.324 7.906 -8.078 1.00 0.00 O ATOM 3201 C5* T B 4 10.219 8.787 -8.285 1.00 0.00 C ATOM 3202 C4* T B 4 8.934 8.114 -7.863 1.00 0.00 C ATOM 3203 O4* T B 4 8.132 7.863 -9.041 1.00 0.00 O ATOM 3204 C3* T B 4 9.125 6.758 -7.184 1.00 0.00 C ATOM 3205 O3* T B 4 8.993 6.881 -5.764 1.00 0.00 O ATOM 3206 C2* T B 4 8.017 5.895 -7.753 1.00 0.00 C ATOM 3207 C1* T B 4 7.809 6.487 -9.135 1.00 0.00 C ATOM 3208 N1 T B 4 8.655 5.892 -10.178 1.00 0.00 N ATOM 3209 C2 T B 4 8.357 6.145 -11.498 1.00 0.00 C ATOM 3210 O2 T B 4 7.420 6.843 -11.847 1.00 0.00 O ATOM 3211 N3 T B 4 9.200 5.546 -12.397 1.00 0.00 N ATOM 3212 C4 T B 4 10.284 4.741 -12.112 1.00 0.00 C ATOM 3213 O4 T B 4 10.953 4.269 -13.027 1.00 0.00 O ATOM 3214 C5 T B 4 10.535 4.521 -10.707 1.00 0.00 C ATOM 3215 C5M T B 4 11.691 3.664 -10.306 1.00 0.00 C ATOM 3216 C6 T B 4 9.718 5.100 -9.817 1.00 0.00 C ATOM 3217 1H5* T B 4 10.153 9.051 -9.339 1.00 0.00 H ATOM 3218 2H5* T B 4 10.357 9.694 -7.696 1.00 0.00 H ATOM 3219 H4* T B 4 8.445 8.765 -7.138 1.00 0.00 H ATOM 3220 H3* T B 4 10.096 6.349 -7.414 1.00 0.00 H ATOM 3221 1H2* T B 4 8.320 4.849 -7.796 1.00 0.00 H ATOM 3222 2H2* T B 4 7.127 5.943 -7.136 1.00 0.00 H ATOM 3223 H1* T B 4 6.770 6.407 -9.440 1.00 0.00 H ATOM 3224 H3 T B 4 9.007 5.708 -13.374 1.00 0.00 H ATOM 3225 1H5M T B 4 11.523 3.275 -9.302 1.00 0.00 H ATOM 3226 2H5M T B 4 12.605 4.257 -10.318 1.00 0.00 H ATOM 3227 3H5M T B 4 11.788 2.833 -11.005 1.00 0.00 H ATOM 3228 H6 T B 4 9.903 4.936 -8.753 1.00 0.00 H ATOM 3229 P G B 5 9.911 7.929 -4.964 1.00 0.00 P ATOM 3230 O1P G B 5 9.870 9.217 -5.701 1.00 0.00 O ATOM 3231 O2P G B 5 11.220 7.285 -4.685 1.00 0.00 O ATOM 3232 O5* G B 5 9.148 8.128 -3.580 1.00 0.00 O ATOM 3233 C5* G B 5 8.432 9.332 -3.303 1.00 0.00 C ATOM 3234 C4* G B 5 8.538 9.675 -1.836 1.00 0.00 C ATOM 3235 O4* G B 5 9.617 8.900 -1.252 1.00 0.00 O ATOM 3236 C3* G B 5 8.865 11.142 -1.549 1.00 0.00 C ATOM 3237 O3* G B 5 7.689 11.848 -1.143 1.00 0.00 O ATOM 3238 C2* G B 5 9.863 11.064 -0.411 1.00 0.00 C ATOM 3239 C1* G B 5 10.597 9.775 -0.727 1.00 0.00 C ATOM 3240 N9 G B 5 11.663 9.892 -1.713 1.00 0.00 N ATOM 3241 C8 G B 5 11.506 10.377 -2.968 1.00 0.00 C ATOM 3242 N7 G B 5 12.605 10.377 -3.672 1.00 0.00 N ATOM 3243 C5 G B 5 13.556 9.850 -2.810 1.00 0.00 C ATOM 3244 C6 G B 5 14.939 9.604 -3.005 1.00 0.00 C ATOM 3245 O6 G B 5 15.624 9.806 -4.014 1.00 0.00 O ATOM 3246 N1 G B 5 15.528 9.064 -1.866 1.00 0.00 N ATOM 3247 C2 G B 5 14.871 8.797 -0.691 1.00 0.00 C ATOM 3248 N2 G B 5 15.614 8.276 0.297 1.00 0.00 N ATOM 3249 N3 G B 5 13.581 9.021 -0.496 1.00 0.00 N ATOM 3250 C4 G B 5 12.990 9.545 -1.591 1.00 0.00 C ATOM 3251 1H5* G B 5 7.382 9.202 -3.562 1.00 0.00 H ATOM 3252 2H5* G B 5 8.847 10.149 -3.893 1.00 0.00 H ATOM 3253 H4* G B 5 7.569 9.477 -1.380 1.00 0.00 H ATOM 3254 H3* G B 5 9.290 11.627 -2.423 1.00 0.00 H ATOM 3255 H1* G B 5 11.004 9.335 0.164 1.00 0.00 H ATOM 3256 H8 G B 5 10.564 10.722 -3.325 1.00 0.00 H ATOM 3257 H1 G B 5 16.516 8.854 -1.909 1.00 0.00 H ATOM 3258 1H2 G B 5 15.190 8.058 1.187 1.00 0.00 H ATOM 3259 2H2 G B 5 16.597 8.101 0.148 1.00 0.00 H ATOM 3260 1H2* G B 5 10.523 11.926 -0.405 1.00 0.00 H ATOM 3261 2H2* G B 5 9.365 11.033 0.552 1.00 0.00 H ATOM 3262 P G B 6 7.825 13.166 -0.235 1.00 0.00 P ATOM 3263 O1P G B 6 9.237 13.627 -0.284 1.00 0.00 O ATOM 3264 O2P G B 6 7.198 12.865 1.077 1.00 0.00 O ATOM 3265 O5* G B 6 6.922 14.246 -0.980 1.00 0.00 O ATOM 3266 C5* G B 6 6.023 15.078 -0.246 1.00 0.00 C ATOM 3267 C4* G B 6 5.824 16.393 -0.963 1.00 0.00 C ATOM 3268 O4* G B 6 6.648 16.418 -2.151 1.00 0.00 O ATOM 3269 C3* G B 6 4.401 16.649 -1.450 1.00 0.00 C ATOM 3270 O3* G B 6 4.118 18.051 -1.454 1.00 0.00 O ATOM 3271 C2* G B 6 4.407 16.095 -2.861 1.00 0.00 C ATOM 3272 C1* G B 6 5.849 16.260 -3.316 1.00 0.00 C ATOM 3273 N9 G B 6 6.355 15.109 -4.050 1.00 0.00 N ATOM 3274 C8 G B 6 5.829 13.843 -4.044 1.00 0.00 C ATOM 3275 N7 G B 6 6.492 13.005 -4.793 1.00 0.00 N ATOM 3276 C5 G B 6 7.521 13.770 -5.329 1.00 0.00 C ATOM 3277 C6 G B 6 8.566 13.411 -6.219 1.00 0.00 C ATOM 3278 O6 G B 6 8.802 12.308 -6.728 1.00 0.00 O ATOM 3279 N1 G B 6 9.389 14.497 -6.505 1.00 0.00 N ATOM 3280 C2 G B 6 9.227 15.765 -6.001 1.00 0.00 C ATOM 3281 N2 G B 6 10.123 16.679 -6.399 1.00 0.00 N ATOM 3282 N3 G B 6 8.258 16.111 -5.170 1.00 0.00 N ATOM 3283 C4 G B 6 7.448 15.072 -4.879 1.00 0.00 C ATOM 3284 1H5* G B 6 6.431 15.272 0.746 1.00 0.00 H ATOM 3285 2H5* G B 6 5.061 14.578 -0.144 1.00 0.00 H ATOM 3286 H4* G B 6 6.062 17.192 -0.259 1.00 0.00 H ATOM 3287 H3* G B 6 3.675 16.137 -0.821 1.00 0.00 H ATOM 3288 H1* G B 6 5.970 17.150 -3.935 1.00 0.00 H ATOM 3289 H8 G B 6 4.950 13.571 -3.476 1.00 0.00 H ATOM 3290 H1 G B 6 10.165 14.342 -7.132 1.00 0.00 H ATOM 3291 1H2 G B 6 10.059 17.629 -6.064 1.00 0.00 H ATOM 3292 2H2 G B 6 10.864 16.416 -7.034 1.00 0.00 H ATOM 3293 1H2* G B 6 4.087 15.054 -2.879 1.00 0.00 H ATOM 3294 2H2* G B 6 3.735 16.653 -3.512 1.00 0.00 H ATOM 3295 P G B 7 2.669 18.568 -0.997 1.00 0.00 P ATOM 3296 O1P G B 7 2.496 18.190 0.429 1.00 0.00 O ATOM 3297 O2P G B 7 1.676 18.109 -2.003 1.00 0.00 O ATOM 3298 O5* G B 7 2.771 20.156 -1.082 1.00 0.00 O ATOM 3299 C5* G B 7 1.595 20.966 -1.170 1.00 0.00 C ATOM 3300 C4* G B 7 0.546 20.470 -0.203 1.00 0.00 C ATOM 3301 O4* G B 7 0.264 19.086 -0.483 1.00 0.00 O ATOM 3302 C3* G B 7 0.943 20.532 1.269 1.00 0.00 C ATOM 3303 O3* G B 7 0.291 21.657 1.874 1.00 0.00 O ATOM 3304 C2* G B 7 0.482 19.203 1.845 1.00 0.00 C ATOM 3305 C1* G B 7 -0.206 18.486 0.698 1.00 0.00 C ATOM 3306 N9 G B 7 0.112 17.068 0.639 1.00 0.00 N ATOM 3307 C8 G B 7 0.933 16.406 1.503 1.00 0.00 C ATOM 3308 N7 G B 7 1.058 15.135 1.232 1.00 0.00 N ATOM 3309 C5 G B 7 0.264 14.951 0.107 1.00 0.00 C ATOM 3310 C6 G B 7 0.003 13.781 -0.651 1.00 0.00 C ATOM 3311 O6 G B 7 0.432 12.634 -0.474 1.00 0.00 O ATOM 3312 N1 G B 7 -0.857 14.043 -1.713 1.00 0.00 N ATOM 3313 C2 G B 7 -1.398 15.272 -2.006 1.00 0.00 C ATOM 3314 N2 G B 7 -2.205 15.324 -3.075 1.00 0.00 N ATOM 3315 N3 G B 7 -1.162 16.369 -1.306 1.00 0.00 N ATOM 3316 C4 G B 7 -0.328 16.137 -0.271 1.00 0.00 C ATOM 3317 1H5* G B 7 1.196 20.924 -2.183 1.00 0.00 H ATOM 3318 2H5* G B 7 1.844 21.999 -0.926 1.00 0.00 H ATOM 3319 H4* G B 7 -0.329 21.106 -0.301 1.00 0.00 H ATOM 3320 H3* G B 7 2.015 20.649 1.383 1.00 0.00 H ATOM 3321 H1* G B 7 -1.286 18.608 0.747 1.00 0.00 H ATOM 3322 H8 G B 7 1.428 16.897 2.324 1.00 0.00 H ATOM 3323 H1 G B 7 -1.103 13.270 -2.313 1.00 0.00 H ATOM 3324 1H2 G B 7 -2.630 16.200 -3.342 1.00 0.00 H ATOM 3325 2H2 G B 7 -2.387 14.490 -3.614 1.00 0.00 H ATOM 3326 1H2* G B 7 1.322 18.637 2.240 1.00 0.00 H ATOM 3327 2H2* G B 7 -0.228 19.343 2.661 1.00 0.00 H ATOM 3328 P T B 8 -1.077 21.451 2.686 1.00 0.00 P ATOM 3329 O1P T B 8 -2.171 21.210 1.711 1.00 0.00 O ATOM 3330 O2P T B 8 -1.194 22.564 3.662 1.00 0.00 O ATOM 3331 O5* T B 8 -0.817 20.103 3.489 1.00 0.00 O ATOM 3332 C5* T B 8 -1.431 19.868 4.738 1.00 0.00 C ATOM 3333 C4* T B 8 -0.776 18.697 5.430 1.00 0.00 C ATOM 3334 O4* T B 8 0.183 18.063 4.542 1.00 0.00 O ATOM 3335 C3* T B 8 -0.018 19.111 6.686 1.00 0.00 C ATOM 3336 O3* T B 8 -0.686 18.611 7.846 1.00 0.00 O ATOM 3337 C2* T B 8 1.346 18.470 6.544 1.00 0.00 C ATOM 3338 C1* T B 8 1.491 18.091 5.092 1.00 0.00 C ATOM 3339 N1 T B 8 2.278 19.050 4.326 1.00 0.00 N ATOM 3340 C2 T B 8 3.474 18.683 3.754 1.00 0.00 C ATOM 3341 O2 T B 8 3.933 17.554 3.830 1.00 0.00 O ATOM 3342 N3 T B 8 4.115 19.693 3.084 1.00 0.00 N ATOM 3343 C4 T B 8 3.686 20.997 2.938 1.00 0.00 C ATOM 3344 O4 T B 8 4.368 21.799 2.306 1.00 0.00 O ATOM 3345 C5 T B 8 2.418 21.300 3.564 1.00 0.00 C ATOM 3346 C5M T B 8 1.876 22.689 3.469 1.00 0.00 C ATOM 3347 C6 T B 8 1.783 20.317 4.215 1.00 0.00 C ATOM 3348 1H5* T B 8 -2.485 19.655 4.601 1.00 0.00 H ATOM 3349 2H5* T B 8 -1.327 20.750 5.360 1.00 0.00 H ATOM 3350 H4* T B 8 -1.572 18.029 5.756 1.00 0.00 H ATOM 3351 H3* T B 8 0.050 20.192 6.760 1.00 0.00 H ATOM 3352 1H2* T B 8 2.127 19.139 6.872 1.00 0.00 H ATOM 3353 2H2* T B 8 1.418 17.574 7.127 1.00 0.00 H ATOM 3354 H1* T B 8 1.942 17.099 4.984 1.00 0.00 H ATOM 3355 H3 T B 8 4.999 19.457 2.654 1.00 0.00 H ATOM 3356 1H5M T B 8 1.406 22.960 4.414 1.00 0.00 H ATOM 3357 2H5M T B 8 2.688 23.381 3.253 1.00 0.00 H ATOM 3358 3H5M T B 8 1.136 22.733 2.670 1.00 0.00 H ATOM 3359 H6 T B 8 0.817 20.521 4.679 1.00 0.00 H ATOM 3360 P G B 9 -0.562 19.403 9.238 1.00 0.00 P ATOM 3361 O1P G B 9 -0.018 20.752 8.939 1.00 0.00 O ATOM 3362 O2P G B 9 0.137 18.526 10.212 1.00 0.00 O ATOM 3363 O5* G B 9 -2.072 19.571 9.715 1.00 0.00 O ATOM 3364 C5* G B 9 -2.750 18.506 10.379 1.00 0.00 C ATOM 3365 C4* G B 9 -4.136 18.334 9.807 1.00 0.00 C ATOM 3366 O4* G B 9 -4.759 19.635 9.688 1.00 0.00 O ATOM 3367 C3* G B 9 -4.192 17.707 8.409 1.00 0.00 C ATOM 3368 O3* G B 9 -4.806 16.418 8.477 1.00 0.00 O ATOM 3369 C2* G B 9 -5.068 18.654 7.612 1.00 0.00 C ATOM 3370 C1* G B 9 -4.830 19.970 8.321 1.00 0.00 C ATOM 3371 N9 G B 9 -3.604 20.684 7.983 1.00 0.00 N ATOM 3372 C8 G B 9 -2.605 20.268 7.147 1.00 0.00 C ATOM 3373 N7 G B 9 -1.626 21.123 7.042 1.00 0.00 N ATOM 3374 C5 G B 9 -2.006 22.178 7.861 1.00 0.00 C ATOM 3375 C6 G B 9 -1.348 23.401 8.149 1.00 0.00 C ATOM 3376 O6 G B 9 -0.261 23.813 7.722 1.00 0.00 O ATOM 3377 N1 G B 9 -2.086 24.182 9.032 1.00 0.00 N ATOM 3378 C2 G B 9 -3.301 23.832 9.568 1.00 0.00 C ATOM 3379 N2 G B 9 -3.854 24.723 10.404 1.00 0.00 N ATOM 3380 N3 G B 9 -3.926 22.696 9.306 1.00 0.00 N ATOM 3381 C4 G B 9 -3.226 21.921 8.450 1.00 0.00 C ATOM 3382 1H5* G B 9 -2.828 18.729 11.442 1.00 0.00 H ATOM 3383 2H5* G B 9 -2.191 17.579 10.248 1.00 0.00 H ATOM 3384 H4* G B 9 -4.677 17.658 10.464 1.00 0.00 H ATOM 3385 H3* G B 9 -3.200 17.613 7.979 1.00 0.00 H ATOM 3386 H1* G B 9 -5.669 20.643 8.182 1.00 0.00 H ATOM 3387 H8 G B 9 -2.632 19.331 6.616 1.00 0.00 H ATOM 3388 H1 G B 9 -1.699 25.078 9.299 1.00 0.00 H ATOM 3389 1H2 G B 9 -4.748 24.529 10.835 1.00 0.00 H ATOM 3390 2H2 G B 9 -3.377 25.591 10.603 1.00 0.00 H ATOM 3391 1H2* G B 9 -4.777 18.684 6.562 1.00 0.00 H ATOM 3392 2H2* G B 9 -6.112 18.346 7.651 1.00 0.00 H ATOM 3393 P T B 10 -6.367 16.306 8.850 1.00 0.00 P ATOM 3394 O1P T B 10 -6.590 16.987 10.150 1.00 0.00 O ATOM 3395 O2P T B 10 -6.761 14.884 8.694 1.00 0.00 O ATOM 3396 O5* T B 10 -7.093 17.157 7.716 1.00 0.00 O ATOM 3397 C5* T B 10 -8.387 17.714 7.935 1.00 0.00 C ATOM 3398 C4* T B 10 -8.899 18.364 6.671 1.00 0.00 C ATOM 3399 O4* T B 10 -10.065 19.145 6.995 1.00 0.00 O ATOM 3400 C3* T B 10 -7.934 19.323 5.974 1.00 0.00 C ATOM 3401 O3* T B 10 -7.964 19.115 4.558 1.00 0.00 O ATOM 3402 C2* T B 10 -8.446 20.711 6.319 1.00 0.00 C ATOM 3403 C1* T B 10 -9.685 20.492 7.159 1.00 0.00 C ATOM 3404 N1 T B 10 -9.503 20.745 8.592 1.00 0.00 N ATOM 3405 C2 T B 10 -10.607 21.010 9.370 1.00 0.00 C ATOM 3406 O2 T B 10 -11.743 21.043 8.928 1.00 0.00 O ATOM 3407 N3 T B 10 -10.332 21.237 10.693 1.00 0.00 N ATOM 3408 C4 T B 10 -9.092 21.226 11.297 1.00 0.00 C ATOM 3409 O4 T B 10 -8.996 21.445 12.501 1.00 0.00 O ATOM 3410 C5 T B 10 -7.981 20.941 10.417 1.00 0.00 C ATOM 3411 C5M T B 10 -6.602 20.914 10.989 1.00 0.00 C ATOM 3412 C6 T B 10 -8.238 20.715 9.120 1.00 0.00 C ATOM 3413 1H5* T B 10 -8.336 18.461 8.725 1.00 0.00 H ATOM 3414 2H5* T B 10 -9.079 16.927 8.235 1.00 0.00 H ATOM 3415 H4* T B 10 -9.106 17.575 5.959 1.00 0.00 H ATOM 3416 H3* T B 10 -6.923 19.178 6.329 1.00 0.00 H ATOM 3417 1H2* T B 10 -7.695 21.286 6.842 1.00 0.00 H ATOM 3418 2H2* T B 10 -8.716 21.266 5.425 1.00 0.00 H ATOM 3419 H1* T B 10 -10.489 21.109 6.807 1.00 0.00 H ATOM 3420 H3 T B 10 -11.122 21.442 11.288 1.00 0.00 H ATOM 3421 1H5M T B 10 -6.546 20.153 11.767 1.00 0.00 H ATOM 3422 2H5M T B 10 -5.887 20.682 10.202 1.00 0.00 H ATOM 3423 3H5M T B 10 -6.367 21.888 11.417 1.00 0.00 H ATOM 3424 H6 T B 10 -7.408 20.497 8.445 1.00 0.00 H ATOM 3425 P G B 11 -9.365 19.162 3.774 1.00 0.00 P ATOM 3426 O1P G B 11 -10.060 17.866 3.988 1.00 0.00 O ATOM 3427 O2P G B 11 -9.087 19.625 2.391 1.00 0.00 O ATOM 3428 O5* G B 11 -10.188 20.303 4.522 1.00 0.00 O ATOM 3429 C5* G B 11 -11.257 20.985 3.868 1.00 0.00 C ATOM 3430 C4* G B 11 -12.520 20.877 4.689 1.00 0.00 C ATOM 3431 O4* G B 11 -13.656 20.749 3.800 1.00 0.00 O ATOM 3432 C3* G B 11 -12.582 19.667 5.618 1.00 0.00 C ATOM 3433 O3* G B 11 -12.176 20.011 6.939 1.00 0.00 O ATOM 3434 C2* G B 11 -14.050 19.303 5.602 1.00 0.00 C ATOM 3435 C1* G B 11 -14.417 19.610 4.165 1.00 0.00 C ATOM 3436 N9 G B 11 -14.074 18.526 3.256 1.00 0.00 N ATOM 3437 C8 G B 11 -13.507 17.336 3.612 1.00 0.00 C ATOM 3438 N7 G B 11 -13.285 16.545 2.598 1.00 0.00 N ATOM 3439 C5 G B 11 -13.747 17.263 1.501 1.00 0.00 C ATOM 3440 C6 G B 11 -13.775 16.921 0.124 1.00 0.00 C ATOM 3441 O6 G B 11 -13.389 15.881 -0.421 1.00 0.00 O ATOM 3442 N1 G B 11 -14.328 17.942 -0.643 1.00 0.00 N ATOM 3443 C2 G B 11 -14.791 19.137 -0.151 1.00 0.00 C ATOM 3444 N2 G B 11 -15.290 19.994 -1.052 1.00 0.00 N ATOM 3445 N3 G B 11 -14.770 19.467 1.131 1.00 0.00 N ATOM 3446 C4 G B 11 -14.238 18.489 1.893 1.00 0.00 C ATOM 3447 1H5* G B 11 -11.430 20.541 2.888 1.00 0.00 H ATOM 3448 2H5* G B 11 -11.000 22.037 3.744 1.00 0.00 H ATOM 3449 H4* G B 11 -12.573 21.755 5.328 1.00 0.00 H ATOM 3450 H3* G B 11 -11.960 18.853 5.248 1.00 0.00 H ATOM 3451 H1* G B 11 -15.475 19.845 4.060 1.00 0.00 H ATOM 3452 H8 G B 11 -13.273 17.081 4.637 1.00 0.00 H ATOM 3453 H1 G B 11 -14.394 17.796 -1.641 1.00 0.00 H ATOM 3454 1H2 G B 11 -15.648 20.889 -0.751 1.00 0.00 H ATOM 3455 2H2 G B 11 -15.307 19.746 -2.032 1.00 0.00 H ATOM 3456 H3T G B 11 -12.789 20.678 7.262 1.00 0.00 H ATOM 3457 1H2* G B 11 -14.188 18.257 5.848 1.00 0.00 H ATOM 3458 2H2* G B 11 -14.609 19.879 6.328 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 9 ATOM 1 N LYS A 5 19.379 -16.448 -9.027 1.00 0.00 N ATOM 2 CA LYS A 5 18.132 -16.734 -8.259 1.00 0.00 C ATOM 3 C LYS A 5 18.254 -16.194 -6.831 1.00 0.00 C ATOM 4 O LYS A 5 19.064 -16.653 -6.049 1.00 0.00 O ATOM 5 CB LYS A 5 18.014 -18.259 -8.246 1.00 0.00 C ATOM 6 CG LYS A 5 16.803 -18.684 -9.079 1.00 0.00 C ATOM 7 CD LYS A 5 17.028 -20.092 -9.631 1.00 0.00 C ATOM 8 CE LYS A 5 15.676 -20.770 -9.866 1.00 0.00 C ATOM 9 NZ LYS A 5 15.848 -21.540 -11.129 1.00 0.00 N ATOM 10 H LYS A 5 20.098 -15.922 -8.618 1.00 0.00 H ATOM 11 HA LYS A 5 17.277 -16.302 -8.754 1.00 0.00 H ATOM 12 1HB LYS A 5 18.911 -18.693 -8.667 1.00 0.00 H ATOM 13 2HB LYS A 5 17.890 -18.601 -7.231 1.00 0.00 H ATOM 14 1HG LYS A 5 15.920 -18.678 -8.456 1.00 0.00 H ATOM 15 2HG LYS A 5 16.668 -17.995 -9.899 1.00 0.00 H ATOM 16 1HD LYS A 5 17.569 -20.031 -10.564 1.00 0.00 H ATOM 17 2HD LYS A 5 17.600 -20.671 -8.921 1.00 0.00 H ATOM 18 1HE LYS A 5 15.443 -21.434 -9.047 1.00 0.00 H ATOM 19 2HE LYS A 5 14.899 -20.030 -9.987 1.00 0.00 H ATOM 20 1HZ LYS A 5 16.738 -22.078 -11.088 1.00 0.00 H ATOM 21 2HZ LYS A 5 15.878 -20.881 -11.934 1.00 0.00 H ATOM 22 3HZ LYS A 5 15.054 -22.198 -11.246 1.00 0.00 H ATOM 23 N MET A 6 17.455 -15.222 -6.483 1.00 0.00 N ATOM 24 CA MET A 6 17.525 -14.655 -5.104 1.00 0.00 C ATOM 25 C MET A 6 16.921 -15.641 -4.101 1.00 0.00 C ATOM 26 O MET A 6 16.299 -16.616 -4.472 1.00 0.00 O ATOM 27 CB MET A 6 16.695 -13.372 -5.162 1.00 0.00 C ATOM 28 CG MET A 6 16.822 -12.621 -3.836 1.00 0.00 C ATOM 29 SD MET A 6 15.414 -13.030 -2.774 1.00 0.00 S ATOM 30 CE MET A 6 14.436 -11.546 -3.112 1.00 0.00 C ATOM 31 H MET A 6 16.809 -14.865 -7.127 1.00 0.00 H ATOM 32 HA MET A 6 18.545 -14.424 -4.843 1.00 0.00 H ATOM 33 1HB MET A 6 17.053 -12.747 -5.967 1.00 0.00 H ATOM 34 2HB MET A 6 15.659 -13.622 -5.333 1.00 0.00 H ATOM 35 1HG MET A 6 17.740 -12.908 -3.344 1.00 0.00 H ATOM 36 2HG MET A 6 16.834 -11.557 -4.025 1.00 0.00 H ATOM 37 1HE MET A 6 14.853 -10.710 -2.566 1.00 0.00 H ATOM 38 2HE MET A 6 13.418 -11.704 -2.798 1.00 0.00 H ATOM 39 3HE MET A 6 14.456 -11.335 -4.173 1.00 0.00 H ATOM 40 N ALA A 7 17.100 -15.396 -2.830 1.00 0.00 N ATOM 41 CA ALA A 7 16.534 -16.325 -1.810 1.00 0.00 C ATOM 42 C ALA A 7 16.393 -15.616 -0.460 1.00 0.00 C ATOM 43 O ALA A 7 16.854 -14.506 -0.277 1.00 0.00 O ATOM 44 CB ALA A 7 17.546 -17.466 -1.712 1.00 0.00 C ATOM 45 H ALA A 7 17.606 -14.605 -2.549 1.00 0.00 H ATOM 46 HA ALA A 7 15.580 -16.706 -2.138 1.00 0.00 H ATOM 47 1HB ALA A 7 17.059 -18.399 -1.952 1.00 0.00 H ATOM 48 2HB ALA A 7 17.938 -17.512 -0.707 1.00 0.00 H ATOM 49 3HB ALA A 7 18.354 -17.292 -2.407 1.00 0.00 H ATOM 50 N ARG A 8 15.761 -16.254 0.487 1.00 0.00 N ATOM 51 CA ARG A 8 15.590 -15.628 1.828 1.00 0.00 C ATOM 52 C ARG A 8 15.099 -14.184 1.684 1.00 0.00 C ATOM 53 O ARG A 8 14.469 -13.825 0.708 1.00 0.00 O ATOM 54 CB ARG A 8 16.983 -15.658 2.456 1.00 0.00 C ATOM 55 CG ARG A 8 17.475 -17.105 2.534 1.00 0.00 C ATOM 56 CD ARG A 8 17.210 -17.661 3.934 1.00 0.00 C ATOM 57 NE ARG A 8 18.328 -18.610 4.185 1.00 0.00 N ATOM 58 CZ ARG A 8 18.429 -19.209 5.340 1.00 0.00 C ATOM 59 NH1 ARG A 8 17.502 -20.042 5.726 1.00 0.00 N ATOM 60 NH2 ARG A 8 19.458 -18.973 6.110 1.00 0.00 N ATOM 61 H ARG A 8 15.402 -17.149 0.317 1.00 0.00 H ATOM 62 HA ARG A 8 14.904 -16.202 2.427 1.00 0.00 H ATOM 63 1HB ARG A 8 17.663 -15.079 1.849 1.00 0.00 H ATOM 64 2HB ARG A 8 16.941 -15.240 3.449 1.00 0.00 H ATOM 65 1HG ARG A 8 16.952 -17.703 1.803 1.00 0.00 H ATOM 66 2HG ARG A 8 18.535 -17.135 2.333 1.00 0.00 H ATOM 67 1HD ARG A 8 17.219 -16.862 4.663 1.00 0.00 H ATOM 68 2HD ARG A 8 16.268 -18.184 3.959 1.00 0.00 H ATOM 69 HE ARG A 8 18.988 -18.786 3.482 1.00 0.00 H ATOM 70 1HH1 ARG A 8 16.714 -20.222 5.137 1.00 0.00 H ATOM 71 2HH1 ARG A 8 17.580 -20.501 6.611 1.00 0.00 H ATOM 72 1HH2 ARG A 8 20.168 -18.334 5.813 1.00 0.00 H ATOM 73 2HH2 ARG A 8 19.536 -19.432 6.995 1.00 0.00 H ATOM 74 N LYS A 9 15.380 -13.356 2.651 1.00 0.00 N ATOM 75 CA LYS A 9 14.930 -11.936 2.578 1.00 0.00 C ATOM 76 C LYS A 9 13.437 -11.866 2.250 1.00 0.00 C ATOM 77 O LYS A 9 12.758 -12.871 2.180 1.00 0.00 O ATOM 78 CB LYS A 9 15.758 -11.309 1.457 1.00 0.00 C ATOM 79 CG LYS A 9 17.106 -10.855 2.017 1.00 0.00 C ATOM 80 CD LYS A 9 17.146 -9.328 2.096 1.00 0.00 C ATOM 81 CE LYS A 9 18.073 -8.784 1.009 1.00 0.00 C ATOM 82 NZ LYS A 9 17.188 -7.983 0.119 1.00 0.00 N ATOM 83 H LYS A 9 15.887 -13.668 3.430 1.00 0.00 H ATOM 84 HA LYS A 9 15.132 -11.431 3.509 1.00 0.00 H ATOM 85 1HB LYS A 9 15.918 -12.038 0.675 1.00 0.00 H ATOM 86 2HB LYS A 9 15.233 -10.455 1.054 1.00 0.00 H ATOM 87 1HG LYS A 9 17.239 -11.271 3.005 1.00 0.00 H ATOM 88 2HG LYS A 9 17.899 -11.201 1.371 1.00 0.00 H ATOM 89 1HD LYS A 9 16.149 -8.934 1.953 1.00 0.00 H ATOM 90 2HD LYS A 9 17.515 -9.027 3.065 1.00 0.00 H ATOM 91 1HE LYS A 9 18.839 -8.159 1.446 1.00 0.00 H ATOM 92 2HE LYS A 9 18.518 -9.595 0.453 1.00 0.00 H ATOM 93 1HZ LYS A 9 16.517 -7.439 0.698 1.00 0.00 H ATOM 94 2HZ LYS A 9 16.663 -8.622 -0.512 1.00 0.00 H ATOM 95 3HZ LYS A 9 17.765 -7.329 -0.447 1.00 0.00 H ATOM 96 N ASP A 10 12.926 -10.683 2.050 1.00 0.00 N ATOM 97 CA ASP A 10 11.477 -10.539 1.727 1.00 0.00 C ATOM 98 C ASP A 10 10.619 -10.995 2.913 1.00 0.00 C ATOM 99 O ASP A 10 9.665 -11.727 2.739 1.00 0.00 O ATOM 100 CB ASP A 10 11.249 -11.449 0.520 1.00 0.00 C ATOM 101 CG ASP A 10 10.078 -10.916 -0.308 1.00 0.00 C ATOM 102 OD1 ASP A 10 10.329 -10.166 -1.237 1.00 0.00 O ATOM 103 OD2 ASP A 10 8.951 -11.268 0.000 1.00 0.00 O ATOM 104 H ASP A 10 13.498 -9.889 2.113 1.00 0.00 H ATOM 105 HA ASP A 10 11.249 -9.518 1.468 1.00 0.00 H ATOM 106 1HB ASP A 10 12.142 -11.471 -0.088 1.00 0.00 H ATOM 107 2HB ASP A 10 11.021 -12.447 0.862 1.00 0.00 H ATOM 108 N PRO A 11 10.984 -10.544 4.085 1.00 0.00 N ATOM 109 CA PRO A 11 10.231 -10.915 5.309 1.00 0.00 C ATOM 110 C PRO A 11 8.893 -10.170 5.358 1.00 0.00 C ATOM 111 O PRO A 11 8.489 -9.537 4.402 1.00 0.00 O ATOM 112 CB PRO A 11 11.144 -10.461 6.444 1.00 0.00 C ATOM 113 CG PRO A 11 11.982 -9.371 5.854 1.00 0.00 C ATOM 114 CD PRO A 11 12.118 -9.661 4.380 1.00 0.00 C ATOM 115 HA PRO A 11 10.080 -11.981 5.358 1.00 0.00 H ATOM 116 1HB PRO A 11 10.556 -10.084 7.269 1.00 0.00 H ATOM 117 2HB PRO A 11 11.774 -11.274 6.768 1.00 0.00 H ATOM 118 1HG PRO A 11 11.499 -8.414 6.002 1.00 0.00 H ATOM 119 2HG PRO A 11 12.958 -9.366 6.315 1.00 0.00 H ATOM 120 1HD PRO A 11 12.050 -8.747 3.808 1.00 0.00 H ATOM 121 2HD PRO A 11 13.048 -10.169 4.179 1.00 0.00 H ATOM 122 N THR A 12 8.206 -10.236 6.464 1.00 0.00 N ATOM 123 CA THR A 12 6.898 -9.528 6.573 1.00 0.00 C ATOM 124 C THR A 12 6.800 -8.810 7.918 1.00 0.00 C ATOM 125 O THR A 12 7.141 -9.354 8.950 1.00 0.00 O ATOM 126 CB THR A 12 5.837 -10.623 6.483 1.00 0.00 C ATOM 127 OG1 THR A 12 6.304 -11.668 5.640 1.00 0.00 O ATOM 128 CG2 THR A 12 4.542 -10.040 5.913 1.00 0.00 C ATOM 129 H THR A 12 8.550 -10.751 7.225 1.00 0.00 H ATOM 130 HA THR A 12 6.777 -8.829 5.761 1.00 0.00 H ATOM 131 HB THR A 12 5.645 -11.011 7.469 1.00 0.00 H ATOM 132 HG1 THR A 12 6.392 -12.462 6.173 1.00 0.00 H ATOM 133 1HG2 THR A 12 4.317 -10.513 4.969 1.00 0.00 H ATOM 134 2HG2 THR A 12 4.659 -8.976 5.764 1.00 0.00 H ATOM 135 3HG2 THR A 12 3.732 -10.217 6.606 1.00 0.00 H ATOM 136 N ILE A 13 6.332 -7.596 7.915 1.00 0.00 N ATOM 137 CA ILE A 13 6.204 -6.839 9.189 1.00 0.00 C ATOM 138 C ILE A 13 4.996 -5.910 9.109 1.00 0.00 C ATOM 139 O ILE A 13 4.102 -6.113 8.312 1.00 0.00 O ATOM 140 CB ILE A 13 7.497 -6.036 9.297 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.757 -5.317 7.971 1.00 0.00 C ATOM 142 CG2 ILE A 13 8.661 -6.983 9.603 1.00 0.00 C ATOM 143 CD1 ILE A 13 9.048 -4.504 8.072 1.00 0.00 C ATOM 144 H ILE A 13 6.061 -7.178 7.072 1.00 0.00 H ATOM 145 HA ILE A 13 6.113 -7.514 10.025 1.00 0.00 H ATOM 146 HB ILE A 13 7.401 -5.312 10.091 1.00 0.00 H ATOM 147 1HG1 ILE A 13 7.852 -6.047 7.179 1.00 0.00 H ATOM 148 2HG1 ILE A 13 6.933 -4.655 7.753 1.00 0.00 H ATOM 149 1HG2 ILE A 13 8.739 -7.721 8.819 1.00 0.00 H ATOM 150 2HG2 ILE A 13 8.484 -7.478 10.547 1.00 0.00 H ATOM 151 3HG2 ILE A 13 9.580 -6.418 9.660 1.00 0.00 H ATOM 152 1HD1 ILE A 13 8.854 -3.481 7.782 1.00 0.00 H ATOM 153 2HD1 ILE A 13 9.793 -4.929 7.415 1.00 0.00 H ATOM 154 3HD1 ILE A 13 9.409 -4.528 9.089 1.00 0.00 H ATOM 155 N GLU A 14 4.954 -4.889 9.917 1.00 0.00 N ATOM 156 CA GLU A 14 3.789 -3.960 9.856 1.00 0.00 C ATOM 157 C GLU A 14 3.986 -2.795 10.820 1.00 0.00 C ATOM 158 O GLU A 14 3.569 -2.842 11.959 1.00 0.00 O ATOM 159 CB GLU A 14 2.579 -4.803 10.262 1.00 0.00 C ATOM 160 CG GLU A 14 2.781 -5.351 11.675 1.00 0.00 C ATOM 161 CD GLU A 14 2.815 -6.880 11.626 1.00 0.00 C ATOM 162 OE1 GLU A 14 3.315 -7.412 10.648 1.00 0.00 O ATOM 163 OE2 GLU A 14 2.340 -7.493 12.568 1.00 0.00 O ATOM 164 H GLU A 14 5.687 -4.730 10.559 1.00 0.00 H ATOM 165 HA GLU A 14 3.657 -3.593 8.850 1.00 0.00 H ATOM 166 1HB GLU A 14 1.691 -4.190 10.238 1.00 0.00 H ATOM 167 2HB GLU A 14 2.468 -5.625 9.572 1.00 0.00 H ATOM 168 1HG GLU A 14 3.712 -4.980 12.075 1.00 0.00 H ATOM 169 2HG GLU A 14 1.966 -5.032 12.305 1.00 0.00 H ATOM 170 N PHE A 15 4.619 -1.749 10.366 1.00 0.00 N ATOM 171 CA PHE A 15 4.845 -0.575 11.252 1.00 0.00 C ATOM 172 C PHE A 15 5.551 -1.019 12.535 1.00 0.00 C ATOM 173 O PHE A 15 6.759 -0.958 12.642 1.00 0.00 O ATOM 174 CB PHE A 15 3.445 -0.043 11.555 1.00 0.00 C ATOM 175 CG PHE A 15 2.804 0.447 10.278 1.00 0.00 C ATOM 176 CD1 PHE A 15 2.283 -0.470 9.357 1.00 0.00 C ATOM 177 CD2 PHE A 15 2.730 1.819 10.018 1.00 0.00 C ATOM 178 CE1 PHE A 15 1.688 -0.013 8.174 1.00 0.00 C ATOM 179 CE2 PHE A 15 2.135 2.275 8.836 1.00 0.00 C ATOM 180 CZ PHE A 15 1.614 1.360 7.915 1.00 0.00 C ATOM 181 H PHE A 15 4.943 -1.737 9.442 1.00 0.00 H ATOM 182 HA PHE A 15 5.424 0.178 10.741 1.00 0.00 H ATOM 183 1HB PHE A 15 2.845 -0.836 11.977 1.00 0.00 H ATOM 184 2HB PHE A 15 3.514 0.772 12.260 1.00 0.00 H ATOM 185 HD1 PHE A 15 2.340 -1.529 9.558 1.00 0.00 H ATOM 186 HD2 PHE A 15 3.131 2.525 10.728 1.00 0.00 H ATOM 187 HE1 PHE A 15 1.287 -0.719 7.462 1.00 0.00 H ATOM 188 HE2 PHE A 15 2.076 3.336 8.635 1.00 0.00 H ATOM 189 HZ PHE A 15 1.155 1.712 7.003 1.00 0.00 H ATOM 190 N CYS A 16 4.810 -1.474 13.507 1.00 0.00 N ATOM 191 CA CYS A 16 5.448 -1.930 14.773 1.00 0.00 C ATOM 192 C CYS A 16 6.479 -3.021 14.474 1.00 0.00 C ATOM 193 O CYS A 16 7.412 -3.230 15.223 1.00 0.00 O ATOM 194 CB CYS A 16 4.302 -2.492 15.617 1.00 0.00 C ATOM 195 SG CYS A 16 4.279 -1.669 17.229 1.00 0.00 S ATOM 196 H CYS A 16 3.837 -1.524 13.401 1.00 0.00 H ATOM 197 HA CYS A 16 5.909 -1.099 15.284 1.00 0.00 H ATOM 198 1HB CYS A 16 3.364 -2.320 15.111 1.00 0.00 H ATOM 199 2HB CYS A 16 4.448 -3.553 15.757 1.00 0.00 H ATOM 200 HG CYS A 16 4.263 -2.347 17.908 1.00 0.00 H ATOM 201 N GLN A 17 6.312 -3.725 13.384 1.00 0.00 N ATOM 202 CA GLN A 17 7.276 -4.807 13.040 1.00 0.00 C ATOM 203 C GLN A 17 8.290 -4.332 11.993 1.00 0.00 C ATOM 204 O GLN A 17 8.996 -5.125 11.403 1.00 0.00 O ATOM 205 CB GLN A 17 6.412 -5.944 12.497 1.00 0.00 C ATOM 206 CG GLN A 17 6.190 -6.975 13.602 1.00 0.00 C ATOM 207 CD GLN A 17 5.539 -8.230 13.015 1.00 0.00 C ATOM 208 OE1 GLN A 17 5.642 -8.486 11.832 1.00 0.00 O ATOM 209 NE2 GLN A 17 4.868 -9.030 13.799 1.00 0.00 N ATOM 210 H GLN A 17 5.549 -3.545 12.798 1.00 0.00 H ATOM 211 HA GLN A 17 7.787 -5.139 13.917 1.00 0.00 H ATOM 212 1HB GLN A 17 5.459 -5.552 12.178 1.00 0.00 H ATOM 213 2HB GLN A 17 6.909 -6.413 11.662 1.00 0.00 H ATOM 214 1HG GLN A 17 7.138 -7.234 14.048 1.00 0.00 H ATOM 215 2HG GLN A 17 5.540 -6.554 14.357 1.00 0.00 H ATOM 216 1HE2 GLN A 17 4.786 -8.824 14.753 1.00 0.00 H ATOM 217 2HE2 GLN A 17 4.448 -9.835 13.433 1.00 0.00 H ATOM 218 N LEU A 18 8.369 -3.048 11.758 1.00 0.00 N ATOM 219 CA LEU A 18 9.326 -2.513 10.761 1.00 0.00 C ATOM 220 C LEU A 18 10.754 -2.998 11.004 1.00 0.00 C ATOM 221 O LEU A 18 10.995 -4.018 11.619 1.00 0.00 O ATOM 222 CB LEU A 18 9.245 -1.020 11.001 1.00 0.00 C ATOM 223 CG LEU A 18 8.424 -0.347 9.913 1.00 0.00 C ATOM 224 CD1 LEU A 18 9.317 -0.018 8.716 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.268 -1.248 9.457 1.00 0.00 C ATOM 226 H LEU A 18 7.791 -2.414 12.238 1.00 0.00 H ATOM 227 HA LEU A 18 9.010 -2.742 9.758 1.00 0.00 H ATOM 228 1HB LEU A 18 8.774 -0.843 11.958 1.00 0.00 H ATOM 229 2HB LEU A 18 10.234 -0.599 11.015 1.00 0.00 H ATOM 230 HG LEU A 18 8.025 0.553 10.322 1.00 0.00 H ATOM 231 1HD1 LEU A 18 10.279 0.323 9.069 1.00 0.00 H ATOM 232 2HD1 LEU A 18 8.855 0.758 8.125 1.00 0.00 H ATOM 233 3HD1 LEU A 18 9.448 -0.902 8.110 1.00 0.00 H ATOM 234 1HD2 LEU A 18 7.023 -1.947 10.243 1.00 0.00 H ATOM 235 2HD2 LEU A 18 7.558 -1.792 8.569 1.00 0.00 H ATOM 236 3HD2 LEU A 18 6.407 -0.633 9.237 1.00 0.00 H ATOM 237 N GLY A 19 11.703 -2.250 10.518 1.00 0.00 N ATOM 238 CA GLY A 19 13.132 -2.634 10.705 1.00 0.00 C ATOM 239 C GLY A 19 14.049 -1.636 9.996 1.00 0.00 C ATOM 240 O GLY A 19 15.200 -1.475 10.353 1.00 0.00 O ATOM 241 H GLY A 19 11.468 -1.429 10.035 1.00 0.00 H ATOM 242 1HA GLY A 19 13.358 -2.630 11.751 1.00 0.00 H ATOM 243 2HA GLY A 19 13.298 -3.621 10.302 1.00 0.00 H ATOM 244 N LEU A 20 13.547 -0.971 9.001 1.00 0.00 N ATOM 245 CA LEU A 20 14.364 0.023 8.256 1.00 0.00 C ATOM 246 C LEU A 20 15.156 0.907 9.214 1.00 0.00 C ATOM 247 O LEU A 20 15.041 0.821 10.420 1.00 0.00 O ATOM 248 CB LEU A 20 13.322 0.874 7.535 1.00 0.00 C ATOM 249 CG LEU A 20 13.701 1.190 6.083 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.486 2.500 6.027 1.00 0.00 C ATOM 251 CD2 LEU A 20 14.535 0.076 5.454 1.00 0.00 C ATOM 252 H LEU A 20 12.624 -1.122 8.735 1.00 0.00 H ATOM 253 HA LEU A 20 15.014 -0.463 7.559 1.00 0.00 H ATOM 254 1HB LEU A 20 12.385 0.351 7.540 1.00 0.00 H ATOM 255 2HB LEU A 20 13.209 1.802 8.073 1.00 0.00 H ATOM 256 HG LEU A 20 12.792 1.302 5.526 1.00 0.00 H ATOM 257 1HD1 LEU A 20 15.530 2.288 5.845 1.00 0.00 H ATOM 258 2HD1 LEU A 20 14.382 3.023 6.965 1.00 0.00 H ATOM 259 3HD1 LEU A 20 14.101 3.115 5.227 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.376 0.075 4.386 1.00 0.00 H ATOM 261 2HD2 LEU A 20 14.234 -0.876 5.862 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.578 0.250 5.659 1.00 0.00 H ATOM 263 N ASP A 21 15.942 1.773 8.662 1.00 0.00 N ATOM 264 CA ASP A 21 16.751 2.705 9.499 1.00 0.00 C ATOM 265 C ASP A 21 17.268 3.850 8.630 1.00 0.00 C ATOM 266 O ASP A 21 16.605 4.290 7.712 1.00 0.00 O ATOM 267 CB ASP A 21 17.909 1.863 10.033 1.00 0.00 C ATOM 268 CG ASP A 21 18.361 2.410 11.390 1.00 0.00 C ATOM 269 OD1 ASP A 21 18.382 1.643 12.336 1.00 0.00 O ATOM 270 OD2 ASP A 21 18.678 3.586 11.457 1.00 0.00 O ATOM 271 H ASP A 21 15.990 1.818 7.683 1.00 0.00 H ATOM 272 HA ASP A 21 16.161 3.087 10.317 1.00 0.00 H ATOM 273 1HB ASP A 21 17.585 0.840 10.149 1.00 0.00 H ATOM 274 2HB ASP A 21 18.734 1.903 9.338 1.00 0.00 H ATOM 275 N THR A 22 18.447 4.337 8.899 1.00 0.00 N ATOM 276 CA THR A 22 18.986 5.447 8.067 1.00 0.00 C ATOM 277 C THR A 22 19.875 4.887 6.975 1.00 0.00 C ATOM 278 O THR A 22 19.750 5.214 5.811 1.00 0.00 O ATOM 279 CB THR A 22 19.786 6.326 9.031 1.00 0.00 C ATOM 280 OG1 THR A 22 18.901 6.922 9.970 1.00 0.00 O ATOM 281 CG2 THR A 22 20.515 7.419 8.246 1.00 0.00 C ATOM 282 H THR A 22 18.975 3.970 9.639 1.00 0.00 H ATOM 283 HA THR A 22 18.191 5.997 7.636 1.00 0.00 H ATOM 284 HB THR A 22 20.511 5.720 9.553 1.00 0.00 H ATOM 285 HG1 THR A 22 18.601 7.758 9.606 1.00 0.00 H ATOM 286 1HG2 THR A 22 19.976 7.627 7.334 1.00 0.00 H ATOM 287 2HG2 THR A 22 21.513 7.085 8.007 1.00 0.00 H ATOM 288 3HG2 THR A 22 20.569 8.316 8.845 1.00 0.00 H ATOM 289 N PHE A 23 20.758 4.033 7.348 1.00 0.00 N ATOM 290 CA PHE A 23 21.668 3.411 6.354 1.00 0.00 C ATOM 291 C PHE A 23 21.007 2.179 5.751 1.00 0.00 C ATOM 292 O PHE A 23 21.515 1.565 4.833 1.00 0.00 O ATOM 293 CB PHE A 23 22.897 3.008 7.150 1.00 0.00 C ATOM 294 CG PHE A 23 24.137 3.367 6.365 1.00 0.00 C ATOM 295 CD1 PHE A 23 25.153 2.422 6.179 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.267 4.650 5.821 1.00 0.00 C ATOM 297 CE1 PHE A 23 26.300 2.762 5.448 1.00 0.00 C ATOM 298 CE2 PHE A 23 25.412 4.991 5.091 1.00 0.00 C ATOM 299 CZ PHE A 23 26.428 4.046 4.905 1.00 0.00 C ATOM 300 H PHE A 23 20.813 3.790 8.291 1.00 0.00 H ATOM 301 HA PHE A 23 21.930 4.113 5.588 1.00 0.00 H ATOM 302 1HB PHE A 23 22.900 3.531 8.096 1.00 0.00 H ATOM 303 2HB PHE A 23 22.866 1.945 7.324 1.00 0.00 H ATOM 304 HD1 PHE A 23 25.055 1.432 6.600 1.00 0.00 H ATOM 305 HD2 PHE A 23 23.482 5.380 5.964 1.00 0.00 H ATOM 306 HE1 PHE A 23 27.085 2.036 5.304 1.00 0.00 H ATOM 307 HE2 PHE A 23 25.510 5.980 4.672 1.00 0.00 H ATOM 308 HZ PHE A 23 27.311 4.309 4.342 1.00 0.00 H ATOM 309 N GLU A 24 19.881 1.813 6.276 1.00 0.00 N ATOM 310 CA GLU A 24 19.166 0.638 5.784 1.00 0.00 C ATOM 311 C GLU A 24 18.422 0.956 4.498 1.00 0.00 C ATOM 312 O GLU A 24 18.715 1.909 3.806 1.00 0.00 O ATOM 313 CB GLU A 24 18.185 0.307 6.911 1.00 0.00 C ATOM 314 CG GLU A 24 18.638 -0.978 7.581 1.00 0.00 C ATOM 315 CD GLU A 24 18.918 -0.723 9.061 1.00 0.00 C ATOM 316 OE1 GLU A 24 18.147 -1.197 9.880 1.00 0.00 O ATOM 317 OE2 GLU A 24 19.899 -0.059 9.353 1.00 0.00 O ATOM 318 H GLU A 24 19.506 2.309 7.011 1.00 0.00 H ATOM 319 HA GLU A 24 19.844 -0.187 5.637 1.00 0.00 H ATOM 320 1HB GLU A 24 18.179 1.111 7.633 1.00 0.00 H ATOM 321 2HB GLU A 24 17.192 0.175 6.511 1.00 0.00 H ATOM 322 1HG GLU A 24 17.868 -1.727 7.480 1.00 0.00 H ATOM 323 2HG GLU A 24 19.539 -1.315 7.101 1.00 0.00 H ATOM 324 N THR A 25 17.470 0.124 4.211 1.00 0.00 N ATOM 325 CA THR A 25 16.604 0.219 2.980 1.00 0.00 C ATOM 326 C THR A 25 16.353 -1.208 2.476 1.00 0.00 C ATOM 327 O THR A 25 17.277 -1.904 2.106 1.00 0.00 O ATOM 328 CB THR A 25 17.393 1.021 1.937 1.00 0.00 C ATOM 329 OG1 THR A 25 17.185 2.410 2.156 1.00 0.00 O ATOM 330 CG2 THR A 25 16.925 0.662 0.524 1.00 0.00 C ATOM 331 H THR A 25 17.325 -0.605 4.834 1.00 0.00 H ATOM 332 HA THR A 25 15.671 0.712 3.209 1.00 0.00 H ATOM 333 HB THR A 25 18.441 0.791 2.037 1.00 0.00 H ATOM 334 HG1 THR A 25 17.505 2.882 1.384 1.00 0.00 H ATOM 335 1HG2 THR A 25 17.025 1.524 -0.119 1.00 0.00 H ATOM 336 2HG2 THR A 25 15.890 0.354 0.555 1.00 0.00 H ATOM 337 3HG2 THR A 25 17.529 -0.146 0.138 1.00 0.00 H ATOM 338 N LYS A 26 15.132 -1.666 2.474 1.00 0.00 N ATOM 339 CA LYS A 26 14.888 -3.064 2.011 1.00 0.00 C ATOM 340 C LYS A 26 13.489 -3.236 1.431 1.00 0.00 C ATOM 341 O LYS A 26 12.859 -2.301 0.977 1.00 0.00 O ATOM 342 CB LYS A 26 15.038 -3.917 3.265 1.00 0.00 C ATOM 343 CG LYS A 26 14.041 -3.435 4.316 1.00 0.00 C ATOM 344 CD LYS A 26 14.548 -3.813 5.706 1.00 0.00 C ATOM 345 CE LYS A 26 15.641 -2.825 6.135 1.00 0.00 C ATOM 346 NZ LYS A 26 16.865 -3.656 6.297 1.00 0.00 N ATOM 347 H LYS A 26 14.390 -1.111 2.791 1.00 0.00 H ATOM 348 HA LYS A 26 15.627 -3.356 1.291 1.00 0.00 H ATOM 349 1HB LYS A 26 14.847 -4.952 3.030 1.00 0.00 H ATOM 350 2HB LYS A 26 16.034 -3.820 3.647 1.00 0.00 H ATOM 351 1HG LYS A 26 13.937 -2.362 4.249 1.00 0.00 H ATOM 352 2HG LYS A 26 13.084 -3.903 4.143 1.00 0.00 H ATOM 353 1HD LYS A 26 13.730 -3.779 6.411 1.00 0.00 H ATOM 354 2HD LYS A 26 14.958 -4.811 5.675 1.00 0.00 H ATOM 355 1HE LYS A 26 15.792 -2.078 5.367 1.00 0.00 H ATOM 356 2HE LYS A 26 15.383 -2.355 7.072 1.00 0.00 H ATOM 357 1HZ LYS A 26 17.707 -3.070 6.123 1.00 0.00 H ATOM 358 2HZ LYS A 26 16.842 -4.443 5.618 1.00 0.00 H ATOM 359 3HZ LYS A 26 16.903 -4.032 7.266 1.00 0.00 H ATOM 360 N TYR A 27 13.010 -4.447 1.447 1.00 0.00 N ATOM 361 CA TYR A 27 11.652 -4.741 0.904 1.00 0.00 C ATOM 362 C TYR A 27 10.794 -5.371 2.001 1.00 0.00 C ATOM 363 O TYR A 27 11.228 -6.263 2.701 1.00 0.00 O ATOM 364 CB TYR A 27 11.879 -5.739 -0.238 1.00 0.00 C ATOM 365 CG TYR A 27 13.118 -5.355 -1.015 1.00 0.00 C ATOM 366 CD1 TYR A 27 13.336 -4.018 -1.358 1.00 0.00 C ATOM 367 CD2 TYR A 27 14.047 -6.335 -1.386 1.00 0.00 C ATOM 368 CE1 TYR A 27 14.485 -3.657 -2.071 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.195 -5.973 -2.103 1.00 0.00 C ATOM 370 CZ TYR A 27 15.413 -4.633 -2.444 1.00 0.00 C ATOM 371 OH TYR A 27 16.546 -4.274 -3.142 1.00 0.00 O ATOM 372 H TYR A 27 13.552 -5.172 1.825 1.00 0.00 H ATOM 373 HA TYR A 27 11.190 -3.841 0.528 1.00 0.00 H ATOM 374 1HB TYR A 27 12.004 -6.731 0.170 1.00 0.00 H ATOM 375 2HB TYR A 27 11.024 -5.728 -0.899 1.00 0.00 H ATOM 376 HD1 TYR A 27 12.618 -3.266 -1.067 1.00 0.00 H ATOM 377 HD2 TYR A 27 13.878 -7.368 -1.122 1.00 0.00 H ATOM 378 HE1 TYR A 27 14.654 -2.624 -2.338 1.00 0.00 H ATOM 379 HE2 TYR A 27 15.917 -6.727 -2.395 1.00 0.00 H ATOM 380 HH TYR A 27 16.377 -3.434 -3.574 1.00 0.00 H ATOM 381 N ILE A 28 9.587 -4.913 2.167 1.00 0.00 N ATOM 382 CA ILE A 28 8.725 -5.493 3.232 1.00 0.00 C ATOM 383 C ILE A 28 7.266 -5.554 2.775 1.00 0.00 C ATOM 384 O ILE A 28 6.797 -4.710 2.036 1.00 0.00 O ATOM 385 CB ILE A 28 8.890 -4.543 4.416 1.00 0.00 C ATOM 386 CG1 ILE A 28 8.457 -3.135 4.002 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.362 -4.518 4.838 1.00 0.00 C ATOM 388 CD1 ILE A 28 8.657 -2.172 5.174 1.00 0.00 C ATOM 389 H ILE A 28 9.250 -4.187 1.601 1.00 0.00 H ATOM 390 HA ILE A 28 9.074 -6.476 3.502 1.00 0.00 H ATOM 391 HB ILE A 28 8.283 -4.884 5.242 1.00 0.00 H ATOM 392 1HG1 ILE A 28 9.053 -2.808 3.161 1.00 0.00 H ATOM 393 2HG1 ILE A 28 7.414 -3.146 3.723 1.00 0.00 H ATOM 394 1HG2 ILE A 28 10.931 -3.926 4.133 1.00 0.00 H ATOM 395 2HG2 ILE A 28 10.750 -5.527 4.851 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.448 -4.086 5.823 1.00 0.00 H ATOM 397 1HD1 ILE A 28 8.484 -1.160 4.841 1.00 0.00 H ATOM 398 2HD1 ILE A 28 9.669 -2.260 5.544 1.00 0.00 H ATOM 399 3HD1 ILE A 28 7.963 -2.416 5.965 1.00 0.00 H ATOM 400 N THR A 29 6.550 -6.557 3.204 1.00 0.00 N ATOM 401 CA THR A 29 5.123 -6.694 2.796 1.00 0.00 C ATOM 402 C THR A 29 4.200 -6.083 3.853 1.00 0.00 C ATOM 403 O THR A 29 4.245 -6.444 5.011 1.00 0.00 O ATOM 404 CB THR A 29 4.890 -8.203 2.703 1.00 0.00 C ATOM 405 OG1 THR A 29 5.828 -8.771 1.797 1.00 0.00 O ATOM 406 CG2 THR A 29 3.471 -8.473 2.204 1.00 0.00 C ATOM 407 H THR A 29 6.956 -7.226 3.793 1.00 0.00 H ATOM 408 HA THR A 29 4.952 -6.237 1.835 1.00 0.00 H ATOM 409 HB THR A 29 5.016 -8.646 3.680 1.00 0.00 H ATOM 410 HG1 THR A 29 6.652 -8.290 1.881 1.00 0.00 H ATOM 411 1HG2 THR A 29 2.816 -7.680 2.530 1.00 0.00 H ATOM 412 2HG2 THR A 29 3.122 -9.414 2.602 1.00 0.00 H ATOM 413 3HG2 THR A 29 3.471 -8.518 1.124 1.00 0.00 H ATOM 414 N MET A 30 3.358 -5.168 3.462 1.00 0.00 N ATOM 415 CA MET A 30 2.428 -4.548 4.446 1.00 0.00 C ATOM 416 C MET A 30 0.984 -4.687 3.956 1.00 0.00 C ATOM 417 O MET A 30 0.686 -4.456 2.801 1.00 0.00 O ATOM 418 CB MET A 30 2.835 -3.074 4.505 1.00 0.00 C ATOM 419 CG MET A 30 4.349 -2.964 4.707 1.00 0.00 C ATOM 420 SD MET A 30 4.754 -3.305 6.438 1.00 0.00 S ATOM 421 CE MET A 30 4.358 -1.663 7.088 1.00 0.00 C ATOM 422 H MET A 30 3.330 -4.895 2.520 1.00 0.00 H ATOM 423 HA MET A 30 2.544 -5.004 5.417 1.00 0.00 H ATOM 424 1HB MET A 30 2.558 -2.588 3.580 1.00 0.00 H ATOM 425 2HB MET A 30 2.329 -2.594 5.329 1.00 0.00 H ATOM 426 1HG MET A 30 4.851 -3.678 4.070 1.00 0.00 H ATOM 427 2HG MET A 30 4.673 -1.965 4.451 1.00 0.00 H ATOM 428 1HE MET A 30 3.718 -1.764 7.952 1.00 0.00 H ATOM 429 2HE MET A 30 3.849 -1.088 6.330 1.00 0.00 H ATOM 430 3HE MET A 30 5.272 -1.157 7.367 1.00 0.00 H ATOM 431 N PHE A 31 0.084 -5.056 4.823 1.00 0.00 N ATOM 432 CA PHE A 31 -1.340 -5.204 4.404 1.00 0.00 C ATOM 433 C PHE A 31 -2.157 -4.000 4.886 1.00 0.00 C ATOM 434 O PHE A 31 -1.842 -3.393 5.890 1.00 0.00 O ATOM 435 CB PHE A 31 -1.827 -6.482 5.088 1.00 0.00 C ATOM 436 CG PHE A 31 -1.044 -7.670 4.581 1.00 0.00 C ATOM 437 CD1 PHE A 31 0.322 -7.788 4.866 1.00 0.00 C ATOM 438 CD2 PHE A 31 -1.688 -8.659 3.826 1.00 0.00 C ATOM 439 CE1 PHE A 31 1.043 -8.894 4.397 1.00 0.00 C ATOM 440 CE2 PHE A 31 -0.967 -9.764 3.357 1.00 0.00 C ATOM 441 CZ PHE A 31 0.398 -9.882 3.643 1.00 0.00 C ATOM 442 H PHE A 31 0.344 -5.237 5.752 1.00 0.00 H ATOM 443 HA PHE A 31 -1.408 -5.308 3.330 1.00 0.00 H ATOM 444 1HB PHE A 31 -1.688 -6.389 6.156 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.876 -6.625 4.874 1.00 0.00 H ATOM 446 HD1 PHE A 31 0.821 -7.027 5.448 1.00 0.00 H ATOM 447 HD2 PHE A 31 -2.741 -8.569 3.606 1.00 0.00 H ATOM 448 HE1 PHE A 31 2.097 -8.986 4.618 1.00 0.00 H ATOM 449 HE2 PHE A 31 -1.464 -10.527 2.776 1.00 0.00 H ATOM 450 HZ PHE A 31 0.954 -10.735 3.283 1.00 0.00 H ATOM 451 N GLY A 32 -3.206 -3.649 4.188 1.00 0.00 N ATOM 452 CA GLY A 32 -4.029 -2.484 4.627 1.00 0.00 C ATOM 453 C GLY A 32 -5.144 -2.213 3.609 1.00 0.00 C ATOM 454 O GLY A 32 -5.117 -2.702 2.498 1.00 0.00 O ATOM 455 H GLY A 32 -3.450 -4.150 3.382 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.468 -2.700 5.592 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.401 -1.611 4.707 1.00 0.00 H ATOM 458 N MET A 33 -6.125 -1.434 3.985 1.00 0.00 N ATOM 459 CA MET A 33 -7.246 -1.125 3.045 1.00 0.00 C ATOM 460 C MET A 33 -6.956 0.178 2.290 1.00 0.00 C ATOM 461 O MET A 33 -6.407 1.114 2.838 1.00 0.00 O ATOM 462 CB MET A 33 -8.489 -0.985 3.949 1.00 0.00 C ATOM 463 CG MET A 33 -9.472 0.052 3.374 1.00 0.00 C ATOM 464 SD MET A 33 -10.753 0.429 4.599 1.00 0.00 S ATOM 465 CE MET A 33 -10.912 2.199 4.232 1.00 0.00 C ATOM 466 H MET A 33 -6.126 -1.050 4.887 1.00 0.00 H ATOM 467 HA MET A 33 -7.387 -1.939 2.351 1.00 0.00 H ATOM 468 1HB MET A 33 -8.985 -1.942 4.019 1.00 0.00 H ATOM 469 2HB MET A 33 -8.179 -0.672 4.935 1.00 0.00 H ATOM 470 1HG MET A 33 -8.940 0.959 3.130 1.00 0.00 H ATOM 471 2HG MET A 33 -9.933 -0.344 2.481 1.00 0.00 H ATOM 472 1HE MET A 33 -11.216 2.326 3.202 1.00 0.00 H ATOM 473 2HE MET A 33 -9.965 2.689 4.388 1.00 0.00 H ATOM 474 3HE MET A 33 -11.653 2.639 4.888 1.00 0.00 H ATOM 475 N LEU A 34 -7.332 0.249 1.041 1.00 0.00 N ATOM 476 CA LEU A 34 -7.090 1.490 0.265 1.00 0.00 C ATOM 477 C LEU A 34 -7.741 2.685 0.959 1.00 0.00 C ATOM 478 O LEU A 34 -8.937 2.720 1.171 1.00 0.00 O ATOM 479 CB LEU A 34 -7.741 1.247 -1.093 1.00 0.00 C ATOM 480 CG LEU A 34 -6.846 1.847 -2.168 1.00 0.00 C ATOM 481 CD1 LEU A 34 -6.713 0.869 -3.336 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.446 3.164 -2.670 1.00 0.00 C ATOM 483 H LEU A 34 -7.777 -0.508 0.615 1.00 0.00 H ATOM 484 HA LEU A 34 -6.031 1.656 0.141 1.00 0.00 H ATOM 485 1HB LEU A 34 -7.850 0.184 -1.258 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.710 1.721 -1.122 1.00 0.00 H ATOM 487 HG LEU A 34 -5.873 2.032 -1.739 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -7.572 0.963 -3.984 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -6.655 -0.140 -2.957 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -5.816 1.095 -3.893 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -6.973 3.993 -2.164 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -8.507 3.178 -2.470 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -7.282 3.251 -3.735 1.00 0.00 H ATOM 494 N VAL A 35 -6.963 3.667 1.304 1.00 0.00 N ATOM 495 CA VAL A 35 -7.533 4.868 1.977 1.00 0.00 C ATOM 496 C VAL A 35 -7.758 5.970 0.947 1.00 0.00 C ATOM 497 O VAL A 35 -8.713 6.718 1.016 1.00 0.00 O ATOM 498 CB VAL A 35 -6.476 5.298 2.991 1.00 0.00 C ATOM 499 CG1 VAL A 35 -7.052 6.381 3.904 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.057 4.091 3.832 1.00 0.00 C ATOM 501 H VAL A 35 -6.002 3.618 1.115 1.00 0.00 H ATOM 502 HA VAL A 35 -8.453 4.622 2.481 1.00 0.00 H ATOM 503 HB VAL A 35 -5.619 5.689 2.468 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -6.259 6.808 4.500 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -7.797 5.947 4.554 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -7.506 7.155 3.302 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -5.642 4.430 4.770 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -5.314 3.520 3.295 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -6.919 3.469 4.023 1.00 0.00 H ATOM 510 N SER A 36 -6.882 6.076 -0.012 1.00 0.00 N ATOM 511 CA SER A 36 -7.046 7.132 -1.051 1.00 0.00 C ATOM 512 C SER A 36 -5.899 7.070 -2.060 1.00 0.00 C ATOM 513 O SER A 36 -4.763 6.811 -1.713 1.00 0.00 O ATOM 514 CB SER A 36 -7.016 8.452 -0.280 1.00 0.00 C ATOM 515 OG SER A 36 -6.379 8.248 0.974 1.00 0.00 O ATOM 516 H SER A 36 -6.114 5.458 -0.049 1.00 0.00 H ATOM 517 HA SER A 36 -7.994 7.022 -1.552 1.00 0.00 H ATOM 518 1HB SER A 36 -6.466 9.188 -0.842 1.00 0.00 H ATOM 519 2HB SER A 36 -8.030 8.800 -0.129 1.00 0.00 H ATOM 520 HG SER A 36 -7.025 8.417 1.665 1.00 0.00 H ATOM 521 N CYS A 37 -6.188 7.306 -3.310 1.00 0.00 N ATOM 522 CA CYS A 37 -5.119 7.261 -4.344 1.00 0.00 C ATOM 523 C CYS A 37 -4.913 8.653 -4.943 1.00 0.00 C ATOM 524 O CYS A 37 -5.831 9.257 -5.461 1.00 0.00 O ATOM 525 CB CYS A 37 -5.636 6.296 -5.408 1.00 0.00 C ATOM 526 SG CYS A 37 -7.245 6.871 -6.007 1.00 0.00 S ATOM 527 H CYS A 37 -7.110 7.514 -3.568 1.00 0.00 H ATOM 528 HA CYS A 37 -4.200 6.888 -3.921 1.00 0.00 H ATOM 529 1HB CYS A 37 -4.937 6.258 -6.229 1.00 0.00 H ATOM 530 2HB CYS A 37 -5.742 5.310 -4.979 1.00 0.00 H ATOM 531 HG CYS A 37 -7.375 6.520 -6.891 1.00 0.00 H ATOM 532 N SER A 38 -3.716 9.168 -4.883 1.00 0.00 N ATOM 533 CA SER A 38 -3.466 10.523 -5.457 1.00 0.00 C ATOM 534 C SER A 38 -3.253 10.426 -6.970 1.00 0.00 C ATOM 535 O SER A 38 -2.180 10.090 -7.437 1.00 0.00 O ATOM 536 CB SER A 38 -2.200 11.025 -4.768 1.00 0.00 C ATOM 537 OG SER A 38 -2.370 12.389 -4.412 1.00 0.00 O ATOM 538 H SER A 38 -2.985 8.666 -4.463 1.00 0.00 H ATOM 539 HA SER A 38 -4.290 11.182 -5.235 1.00 0.00 H ATOM 540 1HB SER A 38 -2.017 10.446 -3.879 1.00 0.00 H ATOM 541 2HB SER A 38 -1.361 10.921 -5.443 1.00 0.00 H ATOM 542 HG SER A 38 -1.881 12.923 -5.042 1.00 0.00 H ATOM 543 N PHE A 39 -4.270 10.719 -7.736 1.00 0.00 N ATOM 544 CA PHE A 39 -4.145 10.651 -9.220 1.00 0.00 C ATOM 545 C PHE A 39 -3.789 12.029 -9.782 1.00 0.00 C ATOM 546 O PHE A 39 -4.081 12.339 -10.921 1.00 0.00 O ATOM 547 CB PHE A 39 -5.530 10.227 -9.708 1.00 0.00 C ATOM 548 CG PHE A 39 -5.386 9.191 -10.795 1.00 0.00 C ATOM 549 CD1 PHE A 39 -4.863 7.933 -10.490 1.00 0.00 C ATOM 550 CD2 PHE A 39 -5.778 9.489 -12.105 1.00 0.00 C ATOM 551 CE1 PHE A 39 -4.730 6.969 -11.494 1.00 0.00 C ATOM 552 CE2 PHE A 39 -5.646 8.525 -13.111 1.00 0.00 C ATOM 553 CZ PHE A 39 -5.122 7.264 -12.806 1.00 0.00 C ATOM 554 H PHE A 39 -5.122 10.984 -7.333 1.00 0.00 H ATOM 555 HA PHE A 39 -3.409 9.918 -9.508 1.00 0.00 H ATOM 556 1HB PHE A 39 -6.089 9.809 -8.884 1.00 0.00 H ATOM 557 2HB PHE A 39 -6.052 11.086 -10.099 1.00 0.00 H ATOM 558 HD1 PHE A 39 -4.560 7.707 -9.478 1.00 0.00 H ATOM 559 HD2 PHE A 39 -6.183 10.463 -12.339 1.00 0.00 H ATOM 560 HE1 PHE A 39 -4.323 5.999 -11.256 1.00 0.00 H ATOM 561 HE2 PHE A 39 -5.948 8.753 -14.122 1.00 0.00 H ATOM 562 HZ PHE A 39 -5.018 6.519 -13.580 1.00 0.00 H ATOM 563 N ASP A 40 -3.169 12.861 -8.992 1.00 0.00 N ATOM 564 CA ASP A 40 -2.808 14.223 -9.482 1.00 0.00 C ATOM 565 C ASP A 40 -1.286 14.388 -9.544 1.00 0.00 C ATOM 566 O ASP A 40 -0.782 15.439 -9.889 1.00 0.00 O ATOM 567 CB ASP A 40 -3.407 15.179 -8.450 1.00 0.00 C ATOM 568 CG ASP A 40 -2.847 14.846 -7.065 1.00 0.00 C ATOM 569 OD1 ASP A 40 -2.983 15.672 -6.177 1.00 0.00 O ATOM 570 OD2 ASP A 40 -2.290 13.771 -6.917 1.00 0.00 O ATOM 571 H ASP A 40 -2.949 12.594 -8.075 1.00 0.00 H ATOM 572 HA ASP A 40 -3.247 14.405 -10.450 1.00 0.00 H ATOM 573 1HB ASP A 40 -3.151 16.197 -8.707 1.00 0.00 H ATOM 574 2HB ASP A 40 -4.481 15.069 -8.436 1.00 0.00 H ATOM 575 N LYS A 41 -0.546 13.366 -9.206 1.00 0.00 N ATOM 576 CA LYS A 41 0.939 13.484 -9.241 1.00 0.00 C ATOM 577 C LYS A 41 1.493 13.019 -10.592 1.00 0.00 C ATOM 578 O LYS A 41 1.195 11.933 -11.052 1.00 0.00 O ATOM 579 CB LYS A 41 1.429 12.592 -8.106 1.00 0.00 C ATOM 580 CG LYS A 41 1.144 13.290 -6.776 1.00 0.00 C ATOM 581 CD LYS A 41 1.843 14.656 -6.753 1.00 0.00 C ATOM 582 CE LYS A 41 1.794 15.234 -5.335 1.00 0.00 C ATOM 583 NZ LYS A 41 0.654 16.194 -5.345 1.00 0.00 N ATOM 584 H LYS A 41 -0.965 12.528 -8.920 1.00 0.00 H ATOM 585 HA LYS A 41 1.228 14.502 -9.051 1.00 0.00 H ATOM 586 1HB LYS A 41 0.909 11.645 -8.141 1.00 0.00 H ATOM 587 2HB LYS A 41 2.492 12.427 -8.207 1.00 0.00 H ATOM 588 1HG LYS A 41 0.078 13.429 -6.668 1.00 0.00 H ATOM 589 2HG LYS A 41 1.511 12.684 -5.966 1.00 0.00 H ATOM 590 1HD LYS A 41 2.873 14.539 -7.061 1.00 0.00 H ATOM 591 2HD LYS A 41 1.341 15.331 -7.428 1.00 0.00 H ATOM 592 1HE LYS A 41 1.619 14.446 -4.615 1.00 0.00 H ATOM 593 2HE LYS A 41 2.712 15.754 -5.109 1.00 0.00 H ATOM 594 1HZ LYS A 41 0.907 17.027 -5.913 1.00 0.00 H ATOM 595 2HZ LYS A 41 0.442 16.490 -4.370 1.00 0.00 H ATOM 596 3HZ LYS A 41 -0.183 15.735 -5.759 1.00 0.00 H ATOM 597 N PRO A 42 2.279 13.878 -11.183 1.00 0.00 N ATOM 598 CA PRO A 42 2.890 13.595 -12.509 1.00 0.00 C ATOM 599 C PRO A 42 3.934 12.476 -12.433 1.00 0.00 C ATOM 600 O PRO A 42 4.454 12.041 -13.441 1.00 0.00 O ATOM 601 CB PRO A 42 3.547 14.916 -12.886 1.00 0.00 C ATOM 602 CG PRO A 42 3.792 15.594 -11.584 1.00 0.00 C ATOM 603 CD PRO A 42 2.675 15.191 -10.673 1.00 0.00 C ATOM 604 HA PRO A 42 2.134 13.359 -13.226 1.00 0.00 H ATOM 605 1HB PRO A 42 4.478 14.739 -13.406 1.00 0.00 H ATOM 606 2HB PRO A 42 2.880 15.509 -13.491 1.00 0.00 H ATOM 607 1HG PRO A 42 4.734 15.266 -11.177 1.00 0.00 H ATOM 608 2HG PRO A 42 3.789 16.659 -11.714 1.00 0.00 H ATOM 609 1HD PRO A 42 3.026 15.118 -9.653 1.00 0.00 H ATOM 610 2HD PRO A 42 1.852 15.884 -10.746 1.00 0.00 H ATOM 611 N ALA A 43 4.260 12.009 -11.260 1.00 0.00 N ATOM 612 CA ALA A 43 5.285 10.928 -11.165 1.00 0.00 C ATOM 613 C ALA A 43 4.630 9.564 -10.978 1.00 0.00 C ATOM 614 O ALA A 43 5.196 8.546 -11.317 1.00 0.00 O ATOM 615 CB ALA A 43 6.137 11.280 -9.946 1.00 0.00 C ATOM 616 H ALA A 43 3.845 12.370 -10.449 1.00 0.00 H ATOM 617 HA ALA A 43 5.889 10.921 -12.043 1.00 0.00 H ATOM 618 1HB ALA A 43 5.499 11.401 -9.083 1.00 0.00 H ATOM 619 2HB ALA A 43 6.669 12.201 -10.133 1.00 0.00 H ATOM 620 3HB ALA A 43 6.847 10.484 -9.762 1.00 0.00 H ATOM 621 N PHE A 44 3.451 9.539 -10.442 1.00 0.00 N ATOM 622 CA PHE A 44 2.760 8.230 -10.223 1.00 0.00 C ATOM 623 C PHE A 44 1.429 8.436 -9.498 1.00 0.00 C ATOM 624 O PHE A 44 0.940 9.541 -9.367 1.00 0.00 O ATOM 625 CB PHE A 44 3.710 7.433 -9.321 1.00 0.00 C ATOM 626 CG PHE A 44 3.996 8.245 -8.066 1.00 0.00 C ATOM 627 CD1 PHE A 44 2.976 8.474 -7.130 1.00 0.00 C ATOM 628 CD2 PHE A 44 5.271 8.788 -7.843 1.00 0.00 C ATOM 629 CE1 PHE A 44 3.229 9.241 -5.986 1.00 0.00 C ATOM 630 CE2 PHE A 44 5.523 9.548 -6.697 1.00 0.00 C ATOM 631 CZ PHE A 44 4.503 9.777 -5.768 1.00 0.00 C ATOM 632 H PHE A 44 3.023 10.379 -10.184 1.00 0.00 H ATOM 633 HA PHE A 44 2.612 7.712 -11.155 1.00 0.00 H ATOM 634 1HB PHE A 44 3.245 6.496 -9.053 1.00 0.00 H ATOM 635 2HB PHE A 44 4.632 7.236 -9.847 1.00 0.00 H ATOM 636 HD1 PHE A 44 1.994 8.058 -7.287 1.00 0.00 H ATOM 637 HD2 PHE A 44 6.063 8.614 -8.548 1.00 0.00 H ATOM 638 HE1 PHE A 44 2.441 9.415 -5.268 1.00 0.00 H ATOM 639 HE2 PHE A 44 6.507 9.959 -6.532 1.00 0.00 H ATOM 640 HZ PHE A 44 4.698 10.371 -4.885 1.00 0.00 H ATOM 641 N ILE A 45 0.859 7.371 -8.997 1.00 0.00 N ATOM 642 CA ILE A 45 -0.420 7.484 -8.243 1.00 0.00 C ATOM 643 C ILE A 45 -0.172 7.099 -6.786 1.00 0.00 C ATOM 644 O ILE A 45 -0.026 5.939 -6.455 1.00 0.00 O ATOM 645 CB ILE A 45 -1.371 6.491 -8.903 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.531 6.849 -10.379 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.732 6.552 -8.208 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.660 5.915 -11.213 1.00 0.00 C ATOM 649 H ILE A 45 1.290 6.495 -9.096 1.00 0.00 H ATOM 650 HA ILE A 45 -0.815 8.485 -8.312 1.00 0.00 H ATOM 651 HB ILE A 45 -0.967 5.493 -8.814 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.566 6.735 -10.667 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.220 7.869 -10.540 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -3.420 5.884 -8.704 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -3.114 7.561 -8.254 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -2.621 6.257 -7.175 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -1.287 5.195 -11.717 1.00 0.00 H ATOM 658 2HD1 ILE A 45 0.032 5.400 -10.563 1.00 0.00 H ATOM 659 3HD1 ILE A 45 -0.112 6.492 -11.941 1.00 0.00 H ATOM 660 N SER A 46 -0.105 8.061 -5.916 1.00 0.00 N ATOM 661 CA SER A 46 0.154 7.746 -4.482 1.00 0.00 C ATOM 662 C SER A 46 -0.945 6.837 -3.924 1.00 0.00 C ATOM 663 O SER A 46 -2.121 7.105 -4.070 1.00 0.00 O ATOM 664 CB SER A 46 0.159 9.097 -3.772 1.00 0.00 C ATOM 665 OG SER A 46 -0.649 9.022 -2.605 1.00 0.00 O ATOM 666 H SER A 46 -0.216 8.992 -6.208 1.00 0.00 H ATOM 667 HA SER A 46 1.118 7.274 -4.373 1.00 0.00 H ATOM 668 1HB SER A 46 1.167 9.350 -3.491 1.00 0.00 H ATOM 669 2HB SER A 46 -0.223 9.852 -4.442 1.00 0.00 H ATOM 670 HG SER A 46 -1.559 8.892 -2.882 1.00 0.00 H ATOM 671 N PHE A 47 -0.568 5.762 -3.287 1.00 0.00 N ATOM 672 CA PHE A 47 -1.586 4.830 -2.717 1.00 0.00 C ATOM 673 C PHE A 47 -1.449 4.766 -1.193 1.00 0.00 C ATOM 674 O PHE A 47 -0.603 4.069 -0.670 1.00 0.00 O ATOM 675 CB PHE A 47 -1.256 3.463 -3.321 1.00 0.00 C ATOM 676 CG PHE A 47 -2.185 3.159 -4.468 1.00 0.00 C ATOM 677 CD1 PHE A 47 -2.628 4.187 -5.309 1.00 0.00 C ATOM 678 CD2 PHE A 47 -2.594 1.840 -4.698 1.00 0.00 C ATOM 679 CE1 PHE A 47 -3.481 3.896 -6.380 1.00 0.00 C ATOM 680 CE2 PHE A 47 -3.449 1.548 -5.768 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.891 2.575 -6.609 1.00 0.00 C ATOM 682 H PHE A 47 0.386 5.566 -3.181 1.00 0.00 H ATOM 683 HA PHE A 47 -2.580 5.134 -3.002 1.00 0.00 H ATOM 684 1HB PHE A 47 -0.239 3.465 -3.677 1.00 0.00 H ATOM 685 2HB PHE A 47 -1.368 2.702 -2.561 1.00 0.00 H ATOM 686 HD1 PHE A 47 -2.312 5.204 -5.131 1.00 0.00 H ATOM 687 HD2 PHE A 47 -2.253 1.047 -4.050 1.00 0.00 H ATOM 688 HE1 PHE A 47 -3.824 4.688 -7.029 1.00 0.00 H ATOM 689 HE2 PHE A 47 -3.765 0.531 -5.944 1.00 0.00 H ATOM 690 HZ PHE A 47 -4.548 2.349 -7.434 1.00 0.00 H ATOM 691 N VAL A 48 -2.272 5.475 -0.474 1.00 0.00 N ATOM 692 CA VAL A 48 -2.176 5.432 1.011 1.00 0.00 C ATOM 693 C VAL A 48 -3.065 4.316 1.559 1.00 0.00 C ATOM 694 O VAL A 48 -4.275 4.340 1.419 1.00 0.00 O ATOM 695 CB VAL A 48 -2.656 6.800 1.486 1.00 0.00 C ATOM 696 CG1 VAL A 48 -3.023 6.734 2.970 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.532 7.814 1.293 1.00 0.00 C ATOM 698 H VAL A 48 -2.955 6.027 -0.908 1.00 0.00 H ATOM 699 HA VAL A 48 -1.153 5.275 1.316 1.00 0.00 H ATOM 700 HB VAL A 48 -3.519 7.099 0.911 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -3.022 7.732 3.385 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -2.298 6.127 3.493 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -4.003 6.299 3.082 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.636 8.289 0.330 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -0.581 7.303 1.343 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -1.582 8.559 2.073 1.00 0.00 H ATOM 707 N PHE A 49 -2.462 3.336 2.170 1.00 0.00 N ATOM 708 CA PHE A 49 -3.241 2.194 2.728 1.00 0.00 C ATOM 709 C PHE A 49 -3.481 2.380 4.224 1.00 0.00 C ATOM 710 O PHE A 49 -3.059 3.354 4.818 1.00 0.00 O ATOM 711 CB PHE A 49 -2.367 0.969 2.487 1.00 0.00 C ATOM 712 CG PHE A 49 -2.703 0.385 1.144 1.00 0.00 C ATOM 713 CD1 PHE A 49 -1.884 0.653 0.044 1.00 0.00 C ATOM 714 CD2 PHE A 49 -3.839 -0.415 0.995 1.00 0.00 C ATOM 715 CE1 PHE A 49 -2.200 0.119 -1.207 1.00 0.00 C ATOM 716 CE2 PHE A 49 -4.157 -0.951 -0.255 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.338 -0.683 -1.360 1.00 0.00 C ATOM 718 H PHE A 49 -1.484 3.346 2.252 1.00 0.00 H ATOM 719 HA PHE A 49 -4.178 2.085 2.207 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.327 1.260 2.505 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.551 0.235 3.257 1.00 0.00 H ATOM 722 HD1 PHE A 49 -1.006 1.271 0.162 1.00 0.00 H ATOM 723 HD2 PHE A 49 -4.472 -0.621 1.847 1.00 0.00 H ATOM 724 HE1 PHE A 49 -1.567 0.328 -2.054 1.00 0.00 H ATOM 725 HE2 PHE A 49 -5.035 -1.568 -0.366 1.00 0.00 H ATOM 726 HZ PHE A 49 -3.581 -1.095 -2.328 1.00 0.00 H ATOM 727 N SER A 50 -4.157 1.448 4.835 1.00 0.00 N ATOM 728 CA SER A 50 -4.426 1.564 6.298 1.00 0.00 C ATOM 729 C SER A 50 -4.361 0.187 6.967 1.00 0.00 C ATOM 730 O SER A 50 -4.976 -0.762 6.522 1.00 0.00 O ATOM 731 CB SER A 50 -5.836 2.143 6.398 1.00 0.00 C ATOM 732 OG SER A 50 -6.374 1.860 7.684 1.00 0.00 O ATOM 733 H SER A 50 -4.485 0.670 4.329 1.00 0.00 H ATOM 734 HA SER A 50 -3.720 2.237 6.757 1.00 0.00 H ATOM 735 1HB SER A 50 -5.800 3.211 6.258 1.00 0.00 H ATOM 736 2HB SER A 50 -6.461 1.704 5.631 1.00 0.00 H ATOM 737 HG SER A 50 -7.203 2.335 7.771 1.00 0.00 H ATOM 738 N ASP A 51 -3.621 0.076 8.036 1.00 0.00 N ATOM 739 CA ASP A 51 -3.513 -1.233 8.743 1.00 0.00 C ATOM 740 C ASP A 51 -3.745 -1.033 10.246 1.00 0.00 C ATOM 741 O ASP A 51 -4.410 -0.104 10.659 1.00 0.00 O ATOM 742 CB ASP A 51 -2.086 -1.716 8.467 1.00 0.00 C ATOM 743 CG ASP A 51 -1.092 -0.609 8.824 1.00 0.00 C ATOM 744 OD1 ASP A 51 -0.866 0.249 7.988 1.00 0.00 O ATOM 745 OD2 ASP A 51 -0.571 -0.641 9.926 1.00 0.00 O ATOM 746 H ASP A 51 -3.137 0.857 8.378 1.00 0.00 H ATOM 747 HA ASP A 51 -4.224 -1.937 8.341 1.00 0.00 H ATOM 748 1HB ASP A 51 -1.878 -2.593 9.061 1.00 0.00 H ATOM 749 2HB ASP A 51 -1.986 -1.960 7.420 1.00 0.00 H ATOM 750 N PHE A 52 -3.210 -1.895 11.069 1.00 0.00 N ATOM 751 CA PHE A 52 -3.412 -1.742 12.539 1.00 0.00 C ATOM 752 C PHE A 52 -2.087 -1.939 13.280 1.00 0.00 C ATOM 753 O PHE A 52 -1.647 -3.049 13.501 1.00 0.00 O ATOM 754 CB PHE A 52 -4.411 -2.839 12.917 1.00 0.00 C ATOM 755 CG PHE A 52 -4.713 -2.786 14.400 1.00 0.00 C ATOM 756 CD1 PHE A 52 -5.363 -3.866 15.013 1.00 0.00 C ATOM 757 CD2 PHE A 52 -4.352 -1.666 15.161 1.00 0.00 C ATOM 758 CE1 PHE A 52 -5.652 -3.824 16.383 1.00 0.00 C ATOM 759 CE2 PHE A 52 -4.640 -1.627 16.531 1.00 0.00 C ATOM 760 CZ PHE A 52 -5.290 -2.705 17.141 1.00 0.00 C ATOM 761 H PHE A 52 -2.679 -2.641 10.722 1.00 0.00 H ATOM 762 HA PHE A 52 -3.828 -0.772 12.763 1.00 0.00 H ATOM 763 1HB PHE A 52 -5.325 -2.695 12.361 1.00 0.00 H ATOM 764 2HB PHE A 52 -3.991 -3.803 12.672 1.00 0.00 H ATOM 765 HD1 PHE A 52 -5.642 -4.729 14.429 1.00 0.00 H ATOM 766 HD2 PHE A 52 -3.850 -0.833 14.691 1.00 0.00 H ATOM 767 HE1 PHE A 52 -6.153 -4.658 16.854 1.00 0.00 H ATOM 768 HE2 PHE A 52 -4.361 -0.763 17.117 1.00 0.00 H ATOM 769 HZ PHE A 52 -5.512 -2.675 18.198 1.00 0.00 H ATOM 770 N THR A 53 -1.450 -0.868 13.667 1.00 0.00 N ATOM 771 CA THR A 53 -0.154 -0.989 14.395 1.00 0.00 C ATOM 772 C THR A 53 0.376 0.402 14.758 1.00 0.00 C ATOM 773 O THR A 53 -0.327 1.388 14.653 1.00 0.00 O ATOM 774 CB THR A 53 0.793 -1.683 13.413 1.00 0.00 C ATOM 775 OG1 THR A 53 0.237 -1.644 12.106 1.00 0.00 O ATOM 776 CG2 THR A 53 0.997 -3.139 13.837 1.00 0.00 C ATOM 777 H THR A 53 -1.823 0.018 13.479 1.00 0.00 H ATOM 778 HA THR A 53 -0.273 -1.592 15.281 1.00 0.00 H ATOM 779 HB THR A 53 1.744 -1.177 13.416 1.00 0.00 H ATOM 780 HG1 THR A 53 0.635 -0.906 11.637 1.00 0.00 H ATOM 781 1HG2 THR A 53 0.808 -3.236 14.896 1.00 0.00 H ATOM 782 2HG2 THR A 53 2.013 -3.436 13.623 1.00 0.00 H ATOM 783 3HG2 THR A 53 0.314 -3.772 13.290 1.00 0.00 H ATOM 784 N LYS A 54 1.610 0.493 15.181 1.00 0.00 N ATOM 785 CA LYS A 54 2.174 1.825 15.543 1.00 0.00 C ATOM 786 C LYS A 54 3.476 2.075 14.772 1.00 0.00 C ATOM 787 O LYS A 54 4.505 1.500 15.067 1.00 0.00 O ATOM 788 CB LYS A 54 2.442 1.750 17.047 1.00 0.00 C ATOM 789 CG LYS A 54 1.244 2.326 17.807 1.00 0.00 C ATOM 790 CD LYS A 54 1.004 3.770 17.363 1.00 0.00 C ATOM 791 CE LYS A 54 -0.390 3.888 16.743 1.00 0.00 C ATOM 792 NZ LYS A 54 -1.201 4.632 17.747 1.00 0.00 N ATOM 793 H LYS A 54 2.164 -0.313 15.257 1.00 0.00 H ATOM 794 HA LYS A 54 1.459 2.606 15.336 1.00 0.00 H ATOM 795 1HB LYS A 54 2.591 0.719 17.334 1.00 0.00 H ATOM 796 2HB LYS A 54 3.325 2.322 17.284 1.00 0.00 H ATOM 797 1HG LYS A 54 0.366 1.733 17.597 1.00 0.00 H ATOM 798 2HG LYS A 54 1.447 2.306 18.868 1.00 0.00 H ATOM 799 1HD LYS A 54 1.077 4.427 18.219 1.00 0.00 H ATOM 800 2HD LYS A 54 1.747 4.049 16.631 1.00 0.00 H ATOM 801 1HE LYS A 54 -0.340 4.439 15.813 1.00 0.00 H ATOM 802 2HE LYS A 54 -0.811 2.909 16.579 1.00 0.00 H ATOM 803 1HZ LYS A 54 -1.970 5.139 17.265 1.00 0.00 H ATOM 804 2HZ LYS A 54 -0.594 5.312 18.247 1.00 0.00 H ATOM 805 3HZ LYS A 54 -1.607 3.961 18.431 1.00 0.00 H ATOM 806 N ASN A 55 3.434 2.924 13.781 1.00 0.00 N ATOM 807 CA ASN A 55 4.663 3.208 12.982 1.00 0.00 C ATOM 808 C ASN A 55 5.778 3.758 13.877 1.00 0.00 C ATOM 809 O ASN A 55 5.528 4.387 14.887 1.00 0.00 O ATOM 810 CB ASN A 55 4.234 4.263 11.962 1.00 0.00 C ATOM 811 CG ASN A 55 5.104 4.145 10.709 1.00 0.00 C ATOM 812 OD1 ASN A 55 5.019 3.173 9.985 1.00 0.00 O ATOM 813 ND2 ASN A 55 5.945 5.101 10.419 1.00 0.00 N ATOM 814 H ASN A 55 2.591 3.372 13.558 1.00 0.00 H ATOM 815 HA ASN A 55 4.993 2.318 12.472 1.00 0.00 H ATOM 816 1HB ASN A 55 3.197 4.110 11.699 1.00 0.00 H ATOM 817 2HB ASN A 55 4.356 5.247 12.390 1.00 0.00 H ATOM 818 1HD2 ASN A 55 6.015 5.885 11.003 1.00 0.00 H ATOM 819 2HD2 ASN A 55 6.506 5.035 9.618 1.00 0.00 H ATOM 820 N ASP A 56 7.008 3.527 13.506 1.00 0.00 N ATOM 821 CA ASP A 56 8.148 4.037 14.322 1.00 0.00 C ATOM 822 C ASP A 56 9.091 4.867 13.446 1.00 0.00 C ATOM 823 O ASP A 56 10.009 5.499 13.929 1.00 0.00 O ATOM 824 CB ASP A 56 8.860 2.786 14.835 1.00 0.00 C ATOM 825 CG ASP A 56 9.222 2.971 16.309 1.00 0.00 C ATOM 826 OD1 ASP A 56 10.405 3.003 16.609 1.00 0.00 O ATOM 827 OD2 ASP A 56 8.310 3.077 17.113 1.00 0.00 O ATOM 828 H ASP A 56 7.184 3.021 12.686 1.00 0.00 H ATOM 829 HA ASP A 56 7.786 4.624 15.152 1.00 0.00 H ATOM 830 1HB ASP A 56 8.208 1.931 14.727 1.00 0.00 H ATOM 831 2HB ASP A 56 9.762 2.626 14.263 1.00 0.00 H ATOM 832 N ILE A 57 8.873 4.863 12.158 1.00 0.00 N ATOM 833 CA ILE A 57 9.743 5.633 11.242 1.00 0.00 C ATOM 834 C ILE A 57 9.363 7.107 11.266 1.00 0.00 C ATOM 835 O ILE A 57 8.389 7.511 11.869 1.00 0.00 O ATOM 836 CB ILE A 57 9.482 4.983 9.880 1.00 0.00 C ATOM 837 CG1 ILE A 57 10.495 3.864 9.669 1.00 0.00 C ATOM 838 CG2 ILE A 57 9.595 5.994 8.755 1.00 0.00 C ATOM 839 CD1 ILE A 57 10.330 3.272 8.270 1.00 0.00 C ATOM 840 H ILE A 57 8.136 4.347 11.784 1.00 0.00 H ATOM 841 HA ILE A 57 10.780 5.521 11.514 1.00 0.00 H ATOM 842 HB ILE A 57 8.491 4.576 9.867 1.00 0.00 H ATOM 843 1HG1 ILE A 57 11.488 4.267 9.779 1.00 0.00 H ATOM 844 2HG1 ILE A 57 10.339 3.092 10.406 1.00 0.00 H ATOM 845 1HG2 ILE A 57 9.441 5.497 7.811 1.00 0.00 H ATOM 846 2HG2 ILE A 57 10.572 6.449 8.771 1.00 0.00 H ATOM 847 3HG2 ILE A 57 8.837 6.747 8.892 1.00 0.00 H ATOM 848 1HD1 ILE A 57 11.023 3.751 7.593 1.00 0.00 H ATOM 849 2HD1 ILE A 57 9.320 3.437 7.927 1.00 0.00 H ATOM 850 3HD1 ILE A 57 10.531 2.211 8.301 1.00 0.00 H ATOM 851 N VAL A 58 10.155 7.908 10.631 1.00 0.00 N ATOM 852 CA VAL A 58 9.895 9.368 10.618 1.00 0.00 C ATOM 853 C VAL A 58 8.913 9.742 9.514 1.00 0.00 C ATOM 854 O VAL A 58 8.146 10.677 9.635 1.00 0.00 O ATOM 855 CB VAL A 58 11.269 9.980 10.364 1.00 0.00 C ATOM 856 CG1 VAL A 58 11.590 9.967 8.866 1.00 0.00 C ATOM 857 CG2 VAL A 58 11.263 11.406 10.873 1.00 0.00 C ATOM 858 H VAL A 58 10.944 7.548 10.176 1.00 0.00 H ATOM 859 HA VAL A 58 9.522 9.685 11.565 1.00 0.00 H ATOM 860 HB VAL A 58 12.017 9.411 10.896 1.00 0.00 H ATOM 861 1HG1 VAL A 58 12.548 10.436 8.700 1.00 0.00 H ATOM 862 2HG1 VAL A 58 10.826 10.510 8.330 1.00 0.00 H ATOM 863 3HG1 VAL A 58 11.620 8.947 8.513 1.00 0.00 H ATOM 864 1HG2 VAL A 58 10.793 11.431 11.845 1.00 0.00 H ATOM 865 2HG2 VAL A 58 10.708 12.026 10.185 1.00 0.00 H ATOM 866 3HG2 VAL A 58 12.276 11.764 10.951 1.00 0.00 H ATOM 867 N GLN A 59 8.945 9.007 8.453 1.00 0.00 N ATOM 868 CA GLN A 59 8.033 9.269 7.296 1.00 0.00 C ATOM 869 C GLN A 59 7.726 10.768 7.153 1.00 0.00 C ATOM 870 O GLN A 59 8.511 11.613 7.537 1.00 0.00 O ATOM 871 CB GLN A 59 6.759 8.491 7.623 1.00 0.00 C ATOM 872 CG GLN A 59 6.417 7.558 6.461 1.00 0.00 C ATOM 873 CD GLN A 59 5.421 8.250 5.530 1.00 0.00 C ATOM 874 OE1 GLN A 59 4.287 8.483 5.899 1.00 0.00 O ATOM 875 NE2 GLN A 59 5.799 8.593 4.329 1.00 0.00 N ATOM 876 H GLN A 59 9.578 8.264 8.421 1.00 0.00 H ATOM 877 HA GLN A 59 8.469 8.892 6.386 1.00 0.00 H ATOM 878 1HB GLN A 59 6.916 7.908 8.521 1.00 0.00 H ATOM 879 2HB GLN A 59 5.944 9.181 7.780 1.00 0.00 H ATOM 880 1HG GLN A 59 7.319 7.319 5.915 1.00 0.00 H ATOM 881 2HG GLN A 59 5.976 6.649 6.845 1.00 0.00 H ATOM 882 1HE2 GLN A 59 6.714 8.404 4.031 1.00 0.00 H ATOM 883 2HE2 GLN A 59 5.170 9.041 3.727 1.00 0.00 H ATOM 884 N ASN A 60 6.587 11.096 6.603 1.00 0.00 N ATOM 885 CA ASN A 60 6.217 12.533 6.432 1.00 0.00 C ATOM 886 C ASN A 60 4.692 12.673 6.355 1.00 0.00 C ATOM 887 O ASN A 60 3.960 11.803 6.781 1.00 0.00 O ATOM 888 CB ASN A 60 6.863 12.961 5.111 1.00 0.00 C ATOM 889 CG ASN A 60 8.043 13.889 5.402 1.00 0.00 C ATOM 890 OD1 ASN A 60 9.164 13.600 5.033 1.00 0.00 O ATOM 891 ND2 ASN A 60 7.837 15.000 6.052 1.00 0.00 N ATOM 892 H ASN A 60 5.972 10.395 6.303 1.00 0.00 H ATOM 893 HA ASN A 60 6.610 13.123 7.244 1.00 0.00 H ATOM 894 1HB ASN A 60 7.210 12.088 4.580 1.00 0.00 H ATOM 895 2HB ASN A 60 6.136 13.486 4.509 1.00 0.00 H ATOM 896 1HD2 ASN A 60 6.932 15.232 6.349 1.00 0.00 H ATOM 897 2HD2 ASN A 60 8.586 15.602 6.245 1.00 0.00 H ATOM 898 N TYR A 61 4.207 13.759 5.812 1.00 0.00 N ATOM 899 CA TYR A 61 2.730 13.940 5.711 1.00 0.00 C ATOM 900 C TYR A 61 2.100 12.791 4.925 1.00 0.00 C ATOM 901 O TYR A 61 1.899 12.883 3.730 1.00 0.00 O ATOM 902 CB TYR A 61 2.525 15.251 4.983 1.00 0.00 C ATOM 903 CG TYR A 61 1.327 15.955 5.585 1.00 0.00 C ATOM 904 CD1 TYR A 61 0.127 16.011 4.870 1.00 0.00 C ATOM 905 CD2 TYR A 61 1.427 16.579 6.833 1.00 0.00 C ATOM 906 CE1 TYR A 61 -0.970 16.685 5.396 1.00 0.00 C ATOM 907 CE2 TYR A 61 0.321 17.251 7.366 1.00 0.00 C ATOM 908 CZ TYR A 61 -0.880 17.305 6.647 1.00 0.00 C ATOM 909 OH TYR A 61 -1.969 17.968 7.171 1.00 0.00 O ATOM 910 H TYR A 61 4.811 14.450 5.472 1.00 0.00 H ATOM 911 HA TYR A 61 2.287 14.018 6.682 1.00 0.00 H ATOM 912 1HB TYR A 61 3.405 15.868 5.092 1.00 0.00 H ATOM 913 2HB TYR A 61 2.341 15.059 3.936 1.00 0.00 H ATOM 914 HD1 TYR A 61 0.052 15.532 3.906 1.00 0.00 H ATOM 915 HD2 TYR A 61 2.353 16.540 7.385 1.00 0.00 H ATOM 916 HE1 TYR A 61 -1.880 16.740 4.826 1.00 0.00 H ATOM 917 HE2 TYR A 61 0.397 17.734 8.326 1.00 0.00 H ATOM 918 HH TYR A 61 -2.758 17.629 6.742 1.00 0.00 H ATOM 919 N LEU A 62 1.775 11.710 5.584 1.00 0.00 N ATOM 920 CA LEU A 62 1.149 10.565 4.864 1.00 0.00 C ATOM 921 C LEU A 62 -0.007 11.069 4.011 1.00 0.00 C ATOM 922 O LEU A 62 -0.406 10.455 3.042 1.00 0.00 O ATOM 923 CB LEU A 62 0.643 9.624 5.957 1.00 0.00 C ATOM 924 CG LEU A 62 1.135 8.205 5.676 1.00 0.00 C ATOM 925 CD1 LEU A 62 0.437 7.226 6.619 1.00 0.00 C ATOM 926 CD2 LEU A 62 0.811 7.835 4.228 1.00 0.00 C ATOM 927 H LEU A 62 1.938 11.655 6.548 1.00 0.00 H ATOM 928 HA LEU A 62 1.871 10.070 4.251 1.00 0.00 H ATOM 929 1HB LEU A 62 1.016 9.953 6.917 1.00 0.00 H ATOM 930 2HB LEU A 62 -0.436 9.633 5.968 1.00 0.00 H ATOM 931 HG LEU A 62 2.203 8.156 5.833 1.00 0.00 H ATOM 932 1HD1 LEU A 62 -0.059 6.461 6.041 1.00 0.00 H ATOM 933 2HD1 LEU A 62 -0.293 7.757 7.214 1.00 0.00 H ATOM 934 3HD1 LEU A 62 1.168 6.770 7.269 1.00 0.00 H ATOM 935 1HD2 LEU A 62 -0.154 8.239 3.960 1.00 0.00 H ATOM 936 2HD2 LEU A 62 0.792 6.760 4.126 1.00 0.00 H ATOM 937 3HD2 LEU A 62 1.566 8.246 3.573 1.00 0.00 H ATOM 938 N TYR A 63 -0.536 12.194 4.373 1.00 0.00 N ATOM 939 CA TYR A 63 -1.666 12.778 3.601 1.00 0.00 C ATOM 940 C TYR A 63 -2.669 11.687 3.216 1.00 0.00 C ATOM 941 O TYR A 63 -2.756 10.661 3.861 1.00 0.00 O ATOM 942 CB TYR A 63 -1.018 13.389 2.360 1.00 0.00 C ATOM 943 CG TYR A 63 -1.773 14.632 1.956 1.00 0.00 C ATOM 944 CD1 TYR A 63 -3.050 14.879 2.474 1.00 0.00 C ATOM 945 CD2 TYR A 63 -1.202 15.536 1.058 1.00 0.00 C ATOM 946 CE1 TYR A 63 -3.752 16.014 2.091 1.00 0.00 C ATOM 947 CE2 TYR A 63 -1.909 16.680 0.673 1.00 0.00 C ATOM 948 CZ TYR A 63 -3.187 16.915 1.188 1.00 0.00 C ATOM 949 OH TYR A 63 -3.887 18.043 0.810 1.00 0.00 O ATOM 950 H TYR A 63 -0.184 12.658 5.154 1.00 0.00 H ATOM 951 HA TYR A 63 -2.154 13.553 4.177 1.00 0.00 H ATOM 952 1HB TYR A 63 0.009 13.645 2.579 1.00 0.00 H ATOM 953 2HB TYR A 63 -1.046 12.674 1.551 1.00 0.00 H ATOM 954 HD1 TYR A 63 -3.498 14.181 3.165 1.00 0.00 H ATOM 955 HD2 TYR A 63 -0.212 15.358 0.675 1.00 0.00 H ATOM 956 HE1 TYR A 63 -4.726 16.198 2.500 1.00 0.00 H ATOM 957 HE2 TYR A 63 -1.472 17.375 -0.030 1.00 0.00 H ATOM 958 HH TYR A 63 -4.366 17.838 0.004 1.00 0.00 H ATOM 959 N ASP A 64 -3.433 11.904 2.175 1.00 0.00 N ATOM 960 CA ASP A 64 -4.440 10.884 1.756 1.00 0.00 C ATOM 961 C ASP A 64 -5.115 10.286 2.992 1.00 0.00 C ATOM 962 O ASP A 64 -5.561 9.155 2.983 1.00 0.00 O ATOM 963 CB ASP A 64 -3.641 9.815 1.011 1.00 0.00 C ATOM 964 CG ASP A 64 -3.997 9.855 -0.477 1.00 0.00 C ATOM 965 OD1 ASP A 64 -4.662 10.794 -0.882 1.00 0.00 O ATOM 966 OD2 ASP A 64 -3.600 8.944 -1.185 1.00 0.00 O ATOM 967 H ASP A 64 -3.350 12.739 1.673 1.00 0.00 H ATOM 968 HA ASP A 64 -5.173 11.325 1.100 1.00 0.00 H ATOM 969 1HB ASP A 64 -2.585 10.002 1.134 1.00 0.00 H ATOM 970 2HB ASP A 64 -3.884 8.844 1.412 1.00 0.00 H ATOM 971 N ARG A 65 -5.186 11.035 4.058 1.00 0.00 N ATOM 972 CA ARG A 65 -5.821 10.512 5.298 1.00 0.00 C ATOM 973 C ARG A 65 -7.253 11.032 5.419 1.00 0.00 C ATOM 974 O ARG A 65 -8.087 10.438 6.073 1.00 0.00 O ATOM 975 CB ARG A 65 -4.955 11.054 6.437 1.00 0.00 C ATOM 976 CG ARG A 65 -4.991 12.583 6.417 1.00 0.00 C ATOM 977 CD ARG A 65 -4.500 13.125 7.761 1.00 0.00 C ATOM 978 NE ARG A 65 -4.012 14.501 7.465 1.00 0.00 N ATOM 979 CZ ARG A 65 -2.929 14.947 8.041 1.00 0.00 C ATOM 980 NH1 ARG A 65 -1.757 14.554 7.621 1.00 0.00 N ATOM 981 NH2 ARG A 65 -3.017 15.784 9.039 1.00 0.00 N ATOM 982 H ARG A 65 -4.816 11.943 4.045 1.00 0.00 H ATOM 983 HA ARG A 65 -5.808 9.433 5.305 1.00 0.00 H ATOM 984 1HB ARG A 65 -5.336 10.695 7.382 1.00 0.00 H ATOM 985 2HB ARG A 65 -3.937 10.717 6.307 1.00 0.00 H ATOM 986 1HG ARG A 65 -4.351 12.947 5.625 1.00 0.00 H ATOM 987 2HG ARG A 65 -6.003 12.916 6.244 1.00 0.00 H ATOM 988 1HD ARG A 65 -5.315 13.156 8.472 1.00 0.00 H ATOM 989 2HD ARG A 65 -3.692 12.519 8.139 1.00 0.00 H ATOM 990 HE ARG A 65 -4.504 15.071 6.838 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -1.688 13.912 6.858 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -0.927 14.898 8.060 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -3.916 16.082 9.362 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -2.188 16.128 9.479 1.00 0.00 H ATOM 995 N TYR A 66 -7.545 12.142 4.798 1.00 0.00 N ATOM 996 CA TYR A 66 -8.929 12.694 4.889 1.00 0.00 C ATOM 997 C TYR A 66 -9.928 11.743 4.227 1.00 0.00 C ATOM 998 O TYR A 66 -10.463 12.013 3.171 1.00 0.00 O ATOM 999 CB TYR A 66 -8.910 14.052 4.178 1.00 0.00 C ATOM 1000 CG TYR A 66 -8.023 14.027 2.949 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -7.903 12.862 2.181 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -7.320 15.185 2.575 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -7.082 12.854 1.045 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -6.503 15.177 1.442 1.00 0.00 C ATOM 1005 CZ TYR A 66 -6.382 14.012 0.676 1.00 0.00 C ATOM 1006 OH TYR A 66 -5.575 14.000 -0.443 1.00 0.00 O ATOM 1007 H TYR A 66 -6.857 12.609 4.282 1.00 0.00 H ATOM 1008 HA TYR A 66 -9.196 12.834 5.926 1.00 0.00 H ATOM 1009 1HB TYR A 66 -9.916 14.306 3.884 1.00 0.00 H ATOM 1010 2HB TYR A 66 -8.543 14.796 4.866 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -8.440 11.970 2.463 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -7.409 16.085 3.163 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -6.989 11.956 0.453 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -5.961 16.075 1.160 1.00 0.00 H ATOM 1015 HH TYR A 66 -5.687 14.838 -0.898 1.00 0.00 H ATOM 1016 N LEU A 67 -10.177 10.632 4.857 1.00 0.00 N ATOM 1017 CA LEU A 67 -11.140 9.640 4.295 1.00 0.00 C ATOM 1018 C LEU A 67 -12.579 10.074 4.603 1.00 0.00 C ATOM 1019 O LEU A 67 -12.883 11.249 4.642 1.00 0.00 O ATOM 1020 CB LEU A 67 -10.796 8.317 4.991 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.784 8.516 6.510 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -11.916 7.711 7.150 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -9.445 8.033 7.068 1.00 0.00 C ATOM 1024 H LEU A 67 -9.728 10.453 5.705 1.00 0.00 H ATOM 1025 HA LEU A 67 -10.999 9.543 3.230 1.00 0.00 H ATOM 1026 1HB LEU A 67 -11.528 7.568 4.728 1.00 0.00 H ATOM 1027 2HB LEU A 67 -9.820 7.989 4.668 1.00 0.00 H ATOM 1028 HG LEU A 67 -10.918 9.562 6.739 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -11.869 6.689 6.808 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -12.866 8.143 6.871 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -11.809 7.736 8.225 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -9.455 6.956 7.146 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -9.287 8.463 8.044 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -8.647 8.338 6.407 1.00 0.00 H ATOM 1035 N ILE A 68 -13.471 9.142 4.807 1.00 0.00 N ATOM 1036 CA ILE A 68 -14.887 9.518 5.095 1.00 0.00 C ATOM 1037 C ILE A 68 -14.972 10.545 6.234 1.00 0.00 C ATOM 1038 O ILE A 68 -14.905 11.738 6.014 1.00 0.00 O ATOM 1039 CB ILE A 68 -15.569 8.213 5.501 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -15.558 7.242 4.320 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -17.015 8.499 5.909 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -16.376 5.998 4.675 1.00 0.00 C ATOM 1043 H ILE A 68 -13.216 8.195 4.762 1.00 0.00 H ATOM 1044 HA ILE A 68 -15.355 9.910 4.205 1.00 0.00 H ATOM 1045 HB ILE A 68 -15.038 7.775 6.335 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -15.990 7.725 3.456 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -14.543 6.952 4.102 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -17.121 8.373 6.975 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -17.675 7.813 5.397 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -17.271 9.512 5.640 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -15.964 5.139 4.169 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -17.401 6.142 4.364 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -16.344 5.838 5.743 1.00 0.00 H ATOM 1054 N ASP A 69 -15.140 10.090 7.449 1.00 0.00 N ATOM 1055 CA ASP A 69 -15.253 11.033 8.603 1.00 0.00 C ATOM 1056 C ASP A 69 -14.078 12.014 8.634 1.00 0.00 C ATOM 1057 O ASP A 69 -12.937 11.640 8.449 1.00 0.00 O ATOM 1058 CB ASP A 69 -15.230 10.142 9.846 1.00 0.00 C ATOM 1059 CG ASP A 69 -16.488 9.272 9.877 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -17.332 9.518 10.722 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -16.583 8.375 9.057 1.00 0.00 O ATOM 1062 H ASP A 69 -15.204 9.125 7.602 1.00 0.00 H ATOM 1063 HA ASP A 69 -16.188 11.569 8.557 1.00 0.00 H ATOM 1064 1HB ASP A 69 -14.355 9.509 9.818 1.00 0.00 H ATOM 1065 2HB ASP A 69 -15.201 10.760 10.730 1.00 0.00 H ATOM 1066 N TYR A 70 -14.353 13.269 8.885 1.00 0.00 N ATOM 1067 CA TYR A 70 -13.257 14.281 8.952 1.00 0.00 C ATOM 1068 C TYR A 70 -12.792 14.434 10.395 1.00 0.00 C ATOM 1069 O TYR A 70 -12.013 15.305 10.729 1.00 0.00 O ATOM 1070 CB TYR A 70 -13.890 15.576 8.442 1.00 0.00 C ATOM 1071 CG TYR A 70 -13.989 15.504 6.942 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -13.743 14.292 6.292 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -14.315 16.643 6.203 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -13.820 14.213 4.907 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -14.396 16.567 4.811 1.00 0.00 C ATOM 1076 CZ TYR A 70 -14.149 15.352 4.160 1.00 0.00 C ATOM 1077 OH TYR A 70 -14.226 15.279 2.784 1.00 0.00 O ATOM 1078 H TYR A 70 -15.279 13.543 9.043 1.00 0.00 H ATOM 1079 HA TYR A 70 -12.439 13.992 8.303 1.00 0.00 H ATOM 1080 1HB TYR A 70 -14.877 15.688 8.865 1.00 0.00 H ATOM 1081 2HB TYR A 70 -13.276 16.418 8.723 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -13.495 13.410 6.872 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -14.502 17.580 6.706 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -13.623 13.278 4.416 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -14.651 17.444 4.241 1.00 0.00 H ATOM 1086 HH TYR A 70 -14.305 16.174 2.444 1.00 0.00 H ATOM 1087 N GLU A 71 -13.282 13.591 11.250 1.00 0.00 N ATOM 1088 CA GLU A 71 -12.904 13.661 12.683 1.00 0.00 C ATOM 1089 C GLU A 71 -11.831 12.610 12.993 1.00 0.00 C ATOM 1090 O GLU A 71 -10.733 12.934 13.401 1.00 0.00 O ATOM 1091 CB GLU A 71 -14.228 13.389 13.416 1.00 0.00 C ATOM 1092 CG GLU A 71 -14.062 12.303 14.482 1.00 0.00 C ATOM 1093 CD GLU A 71 -15.199 12.404 15.501 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -15.911 13.396 15.468 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -15.339 11.491 16.297 1.00 0.00 O ATOM 1096 H GLU A 71 -13.913 12.908 10.948 1.00 0.00 H ATOM 1097 HA GLU A 71 -12.546 14.649 12.928 1.00 0.00 H ATOM 1098 1HB GLU A 71 -14.562 14.298 13.883 1.00 0.00 H ATOM 1099 2HB GLU A 71 -14.969 13.070 12.698 1.00 0.00 H ATOM 1100 1HG GLU A 71 -14.087 11.333 14.006 1.00 0.00 H ATOM 1101 2HG GLU A 71 -13.115 12.433 14.985 1.00 0.00 H ATOM 1102 N ASN A 72 -12.138 11.355 12.805 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.127 10.298 13.092 1.00 0.00 C ATOM 1104 C ASN A 72 -9.845 10.586 12.322 1.00 0.00 C ATOM 1105 O ASN A 72 -8.774 10.153 12.696 1.00 0.00 O ATOM 1106 CB ASN A 72 -11.763 8.993 12.612 1.00 0.00 C ATOM 1107 CG ASN A 72 -11.181 7.821 13.405 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -10.550 6.948 12.844 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -11.368 7.763 14.694 1.00 0.00 N ATOM 1110 H ASN A 72 -13.028 11.110 12.476 1.00 0.00 H ATOM 1111 HA ASN A 72 -10.926 10.251 14.140 1.00 0.00 H ATOM 1112 1HB ASN A 72 -12.831 9.037 12.764 1.00 0.00 H ATOM 1113 2HB ASN A 72 -11.552 8.854 11.563 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -11.879 8.467 15.147 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -11.000 7.016 15.211 1.00 0.00 H ATOM 1116 N LYS A 73 -9.970 11.328 11.258 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.790 11.696 10.412 1.00 0.00 C ATOM 1118 C LYS A 73 -7.672 10.655 10.527 1.00 0.00 C ATOM 1119 O LYS A 73 -6.885 10.680 11.452 1.00 0.00 O ATOM 1120 CB LYS A 73 -8.321 13.042 10.959 1.00 0.00 C ATOM 1121 CG LYS A 73 -9.149 14.167 10.336 1.00 0.00 C ATOM 1122 CD LYS A 73 -9.027 15.423 11.200 1.00 0.00 C ATOM 1123 CE LYS A 73 -8.947 16.661 10.302 1.00 0.00 C ATOM 1124 NZ LYS A 73 -10.249 17.358 10.493 1.00 0.00 N ATOM 1125 H LYS A 73 -10.857 11.655 11.020 1.00 0.00 H ATOM 1126 HA LYS A 73 -9.090 11.807 9.381 1.00 0.00 H ATOM 1127 1HB LYS A 73 -8.444 13.055 12.032 1.00 0.00 H ATOM 1128 2HB LYS A 73 -7.279 13.186 10.714 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.784 14.375 9.340 1.00 0.00 H ATOM 1130 2HG LYS A 73 -10.185 13.866 10.284 1.00 0.00 H ATOM 1131 1HD LYS A 73 -9.892 15.500 11.844 1.00 0.00 H ATOM 1132 2HD LYS A 73 -8.134 15.359 11.803 1.00 0.00 H ATOM 1133 1HE LYS A 73 -8.128 17.297 10.614 1.00 0.00 H ATOM 1134 2HE LYS A 73 -8.828 16.372 9.270 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -10.972 16.912 9.894 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -10.148 18.360 10.228 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -10.538 17.289 11.489 1.00 0.00 H ATOM 1138 N LEU A 74 -7.593 9.744 9.599 1.00 0.00 N ATOM 1139 CA LEU A 74 -6.522 8.713 9.666 1.00 0.00 C ATOM 1140 C LEU A 74 -5.192 9.371 10.042 1.00 0.00 C ATOM 1141 O LEU A 74 -4.761 10.322 9.419 1.00 0.00 O ATOM 1142 CB LEU A 74 -6.452 8.123 8.259 1.00 0.00 C ATOM 1143 CG LEU A 74 -6.885 6.657 8.296 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -6.817 6.074 6.886 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -5.950 5.869 9.218 1.00 0.00 C ATOM 1146 H LEU A 74 -8.234 9.742 8.858 1.00 0.00 H ATOM 1147 HA LEU A 74 -6.782 7.944 10.377 1.00 0.00 H ATOM 1148 1HB LEU A 74 -7.112 8.677 7.606 1.00 0.00 H ATOM 1149 2HB LEU A 74 -5.440 8.190 7.890 1.00 0.00 H ATOM 1150 HG LEU A 74 -7.898 6.590 8.665 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -7.309 6.743 6.196 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -7.311 5.113 6.869 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -5.784 5.953 6.594 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -5.337 5.205 8.627 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -6.539 5.290 9.915 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -5.318 6.555 9.762 1.00 0.00 H ATOM 1157 N GLU A 75 -4.543 8.883 11.062 1.00 0.00 N ATOM 1158 CA GLU A 75 -3.249 9.493 11.476 1.00 0.00 C ATOM 1159 C GLU A 75 -2.115 9.037 10.568 1.00 0.00 C ATOM 1160 O GLU A 75 -2.251 8.111 9.793 1.00 0.00 O ATOM 1161 CB GLU A 75 -3.010 8.996 12.893 1.00 0.00 C ATOM 1162 CG GLU A 75 -2.695 7.508 12.854 1.00 0.00 C ATOM 1163 CD GLU A 75 -3.650 6.754 13.779 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -4.177 5.740 13.355 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -3.839 7.205 14.897 1.00 0.00 O ATOM 1166 H GLU A 75 -4.908 8.120 11.557 1.00 0.00 H ATOM 1167 HA GLU A 75 -3.316 10.561 11.479 1.00 0.00 H ATOM 1168 1HB GLU A 75 -2.178 9.532 13.328 1.00 0.00 H ATOM 1169 2HB GLU A 75 -3.888 9.160 13.483 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.808 7.143 11.843 1.00 0.00 H ATOM 1171 2HG GLU A 75 -1.684 7.357 13.180 1.00 0.00 H ATOM 1172 N LEU A 76 -0.989 9.674 10.681 1.00 0.00 N ATOM 1173 CA LEU A 76 0.178 9.277 9.849 1.00 0.00 C ATOM 1174 C LEU A 76 0.965 8.199 10.593 1.00 0.00 C ATOM 1175 O LEU A 76 2.068 7.850 10.224 1.00 0.00 O ATOM 1176 CB LEU A 76 1.018 10.548 9.690 1.00 0.00 C ATOM 1177 CG LEU A 76 0.100 11.754 9.464 1.00 0.00 C ATOM 1178 CD1 LEU A 76 0.932 12.944 8.986 1.00 0.00 C ATOM 1179 CD2 LEU A 76 -0.948 11.408 8.404 1.00 0.00 C ATOM 1180 H LEU A 76 -0.907 10.403 11.329 1.00 0.00 H ATOM 1181 HA LEU A 76 -0.145 8.916 8.885 1.00 0.00 H ATOM 1182 1HB LEU A 76 1.605 10.705 10.584 1.00 0.00 H ATOM 1183 2HB LEU A 76 1.678 10.439 8.842 1.00 0.00 H ATOM 1184 HG LEU A 76 -0.392 12.009 10.391 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 1.921 12.887 9.415 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 0.456 13.863 9.295 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 1.006 12.922 7.909 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 -0.932 12.156 7.624 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 -1.927 11.385 8.859 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 -0.727 10.440 7.978 1.00 0.00 H ATOM 1191 N ASN A 77 0.399 7.675 11.650 1.00 0.00 N ATOM 1192 CA ASN A 77 1.106 6.622 12.434 1.00 0.00 C ATOM 1193 C ASN A 77 0.403 5.270 12.273 1.00 0.00 C ATOM 1194 O ASN A 77 0.480 4.419 13.136 1.00 0.00 O ATOM 1195 CB ASN A 77 1.021 7.096 13.886 1.00 0.00 C ATOM 1196 CG ASN A 77 2.352 6.830 14.593 1.00 0.00 C ATOM 1197 OD1 ASN A 77 3.355 6.579 13.953 1.00 0.00 O ATOM 1198 ND2 ASN A 77 2.402 6.871 15.896 1.00 0.00 N ATOM 1199 H ASN A 77 -0.495 7.981 11.930 1.00 0.00 H ATOM 1200 HA ASN A 77 2.137 6.552 12.128 1.00 0.00 H ATOM 1201 1HB ASN A 77 0.808 8.155 13.907 1.00 0.00 H ATOM 1202 2HB ASN A 77 0.234 6.560 14.394 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 1.593 7.070 16.412 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 3.250 6.704 16.360 1.00 0.00 H ATOM 1205 N GLU A 78 -0.282 5.061 11.181 1.00 0.00 N ATOM 1206 CA GLU A 78 -0.983 3.758 10.985 1.00 0.00 C ATOM 1207 C GLU A 78 -0.957 3.348 9.512 1.00 0.00 C ATOM 1208 O GLU A 78 -0.425 2.315 9.155 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.420 4.005 11.445 1.00 0.00 C ATOM 1210 CG GLU A 78 -3.062 2.676 11.846 1.00 0.00 C ATOM 1211 CD GLU A 78 -4.485 2.606 11.290 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -5.413 2.666 12.080 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -4.623 2.494 10.082 1.00 0.00 O ATOM 1214 H GLU A 78 -0.338 5.758 10.494 1.00 0.00 H ATOM 1215 HA GLU A 78 -0.529 2.994 11.597 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.417 4.675 12.293 1.00 0.00 H ATOM 1217 2HB GLU A 78 -2.985 4.446 10.638 1.00 0.00 H ATOM 1218 1HG GLU A 78 -2.477 1.859 11.448 1.00 0.00 H ATOM 1219 2HG GLU A 78 -3.096 2.603 12.923 1.00 0.00 H ATOM 1220 N GLY A 79 -1.531 4.143 8.652 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.542 3.791 7.203 1.00 0.00 C ATOM 1222 C GLY A 79 -0.175 4.094 6.589 1.00 0.00 C ATOM 1223 O GLY A 79 0.756 4.467 7.274 1.00 0.00 O ATOM 1224 H GLY A 79 -1.959 4.970 8.958 1.00 0.00 H ATOM 1225 1HA GLY A 79 -1.761 2.738 7.093 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.297 4.371 6.696 1.00 0.00 H ATOM 1227 N PHE A 80 -0.047 3.938 5.299 1.00 0.00 N ATOM 1228 CA PHE A 80 1.260 4.220 4.643 1.00 0.00 C ATOM 1229 C PHE A 80 1.051 4.468 3.149 1.00 0.00 C ATOM 1230 O PHE A 80 0.050 4.079 2.578 1.00 0.00 O ATOM 1231 CB PHE A 80 2.106 2.965 4.880 1.00 0.00 C ATOM 1232 CG PHE A 80 1.406 1.752 4.313 1.00 0.00 C ATOM 1233 CD1 PHE A 80 1.950 1.085 3.209 1.00 0.00 C ATOM 1234 CD2 PHE A 80 0.215 1.290 4.892 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.306 -0.041 2.683 1.00 0.00 C ATOM 1236 CE2 PHE A 80 -0.429 0.165 4.365 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.117 -0.501 3.261 1.00 0.00 C ATOM 1238 H PHE A 80 -0.810 3.639 4.762 1.00 0.00 H ATOM 1239 HA PHE A 80 1.732 5.073 5.101 1.00 0.00 H ATOM 1240 1HB PHE A 80 3.065 3.083 4.395 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.257 2.829 5.941 1.00 0.00 H ATOM 1242 HD1 PHE A 80 2.868 1.440 2.764 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.208 1.802 5.743 1.00 0.00 H ATOM 1244 HE1 PHE A 80 1.727 -0.555 1.832 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -1.345 -0.191 4.810 1.00 0.00 H ATOM 1246 HZ PHE A 80 -0.381 -1.370 2.855 1.00 0.00 H ATOM 1247 N LYS A 81 1.982 5.123 2.513 1.00 0.00 N ATOM 1248 CA LYS A 81 1.835 5.409 1.057 1.00 0.00 C ATOM 1249 C LYS A 81 2.688 4.437 0.236 1.00 0.00 C ATOM 1250 O LYS A 81 3.650 3.874 0.720 1.00 0.00 O ATOM 1251 CB LYS A 81 2.332 6.853 0.894 1.00 0.00 C ATOM 1252 CG LYS A 81 2.813 7.093 -0.542 1.00 0.00 C ATOM 1253 CD LYS A 81 2.474 8.521 -0.960 1.00 0.00 C ATOM 1254 CE LYS A 81 3.767 9.301 -1.231 1.00 0.00 C ATOM 1255 NZ LYS A 81 4.326 8.710 -2.481 1.00 0.00 N ATOM 1256 H LYS A 81 2.777 5.434 2.995 1.00 0.00 H ATOM 1257 HA LYS A 81 0.800 5.343 0.764 1.00 0.00 H ATOM 1258 1HB LYS A 81 1.525 7.536 1.119 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.150 7.030 1.578 1.00 0.00 H ATOM 1260 1HG LYS A 81 3.882 6.945 -0.594 1.00 0.00 H ATOM 1261 2HG LYS A 81 2.321 6.403 -1.208 1.00 0.00 H ATOM 1262 1HD LYS A 81 1.873 8.499 -1.858 1.00 0.00 H ATOM 1263 2HD LYS A 81 1.921 9.003 -0.170 1.00 0.00 H ATOM 1264 1HE LYS A 81 3.549 10.352 -1.375 1.00 0.00 H ATOM 1265 2HE LYS A 81 4.463 9.170 -0.416 1.00 0.00 H ATOM 1266 1HZ LYS A 81 4.204 9.382 -3.266 1.00 0.00 H ATOM 1267 2HZ LYS A 81 3.828 7.823 -2.703 1.00 0.00 H ATOM 1268 3HZ LYS A 81 5.338 8.515 -2.350 1.00 0.00 H ATOM 1269 N ALA A 82 2.345 4.244 -1.009 1.00 0.00 N ATOM 1270 CA ALA A 82 3.135 3.322 -1.872 1.00 0.00 C ATOM 1271 C ALA A 82 2.919 3.682 -3.343 1.00 0.00 C ATOM 1272 O ALA A 82 1.808 3.710 -3.827 1.00 0.00 O ATOM 1273 CB ALA A 82 2.581 1.931 -1.575 1.00 0.00 C ATOM 1274 H ALA A 82 1.569 4.714 -1.379 1.00 0.00 H ATOM 1275 HA ALA A 82 4.181 3.369 -1.617 1.00 0.00 H ATOM 1276 1HB ALA A 82 3.208 1.188 -2.044 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.577 1.853 -1.963 1.00 0.00 H ATOM 1278 3HB ALA A 82 2.567 1.769 -0.507 1.00 0.00 H ATOM 1279 N ILE A 83 3.970 3.965 -4.058 1.00 0.00 N ATOM 1280 CA ILE A 83 3.805 4.332 -5.494 1.00 0.00 C ATOM 1281 C ILE A 83 4.228 3.189 -6.411 1.00 0.00 C ATOM 1282 O ILE A 83 5.064 2.375 -6.074 1.00 0.00 O ATOM 1283 CB ILE A 83 4.729 5.523 -5.716 1.00 0.00 C ATOM 1284 CG1 ILE A 83 6.179 5.073 -5.532 1.00 0.00 C ATOM 1285 CG2 ILE A 83 4.406 6.625 -4.714 1.00 0.00 C ATOM 1286 CD1 ILE A 83 6.784 4.750 -6.900 1.00 0.00 C ATOM 1287 H ILE A 83 4.861 3.945 -3.654 1.00 0.00 H ATOM 1288 HA ILE A 83 2.786 4.619 -5.695 1.00 0.00 H ATOM 1289 HB ILE A 83 4.595 5.900 -6.720 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 6.744 5.863 -5.059 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.207 4.191 -4.912 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 3.341 6.650 -4.537 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.728 7.574 -5.115 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 4.922 6.431 -3.786 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 6.812 3.679 -7.035 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 7.786 5.145 -6.952 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 6.179 5.194 -7.676 1.00 0.00 H ATOM 1298 N MET A 84 3.671 3.155 -7.585 1.00 0.00 N ATOM 1299 CA MET A 84 4.037 2.105 -8.568 1.00 0.00 C ATOM 1300 C MET A 84 3.959 2.709 -9.970 1.00 0.00 C ATOM 1301 O MET A 84 2.988 3.354 -10.313 1.00 0.00 O ATOM 1302 CB MET A 84 3.006 0.984 -8.380 1.00 0.00 C ATOM 1303 CG MET A 84 1.741 1.279 -9.192 1.00 0.00 C ATOM 1304 SD MET A 84 0.549 -0.057 -8.947 1.00 0.00 S ATOM 1305 CE MET A 84 -0.162 0.567 -7.406 1.00 0.00 C ATOM 1306 H MET A 84 3.018 3.843 -7.832 1.00 0.00 H ATOM 1307 HA MET A 84 5.031 1.735 -8.371 1.00 0.00 H ATOM 1308 1HB MET A 84 3.432 0.049 -8.711 1.00 0.00 H ATOM 1309 2HB MET A 84 2.747 0.909 -7.335 1.00 0.00 H ATOM 1310 1HG MET A 84 1.310 2.214 -8.862 1.00 0.00 H ATOM 1311 2HG MET A 84 1.993 1.349 -10.240 1.00 0.00 H ATOM 1312 1HE MET A 84 0.302 0.065 -6.567 1.00 0.00 H ATOM 1313 2HE MET A 84 -1.223 0.377 -7.394 1.00 0.00 H ATOM 1314 3HE MET A 84 0.013 1.633 -7.337 1.00 0.00 H ATOM 1315 N TYR A 85 4.971 2.520 -10.767 1.00 0.00 N ATOM 1316 CA TYR A 85 4.956 3.097 -12.142 1.00 0.00 C ATOM 1317 C TYR A 85 3.548 3.021 -12.735 1.00 0.00 C ATOM 1318 O TYR A 85 2.873 2.016 -12.623 1.00 0.00 O ATOM 1319 CB TYR A 85 5.927 2.226 -12.939 1.00 0.00 C ATOM 1320 CG TYR A 85 6.575 3.053 -14.022 1.00 0.00 C ATOM 1321 CD1 TYR A 85 5.783 3.784 -14.914 1.00 0.00 C ATOM 1322 CD2 TYR A 85 7.969 3.087 -14.135 1.00 0.00 C ATOM 1323 CE1 TYR A 85 6.384 4.547 -15.921 1.00 0.00 C ATOM 1324 CE2 TYR A 85 8.572 3.850 -15.142 1.00 0.00 C ATOM 1325 CZ TYR A 85 7.779 4.581 -16.034 1.00 0.00 C ATOM 1326 OH TYR A 85 8.373 5.333 -17.028 1.00 0.00 O ATOM 1327 H TYR A 85 5.748 2.006 -10.461 1.00 0.00 H ATOM 1328 HA TYR A 85 5.305 4.119 -12.126 1.00 0.00 H ATOM 1329 1HB TYR A 85 6.688 1.838 -12.278 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.388 1.404 -13.388 1.00 0.00 H ATOM 1331 HD1 TYR A 85 4.707 3.759 -14.827 1.00 0.00 H ATOM 1332 HD2 TYR A 85 8.581 2.523 -13.446 1.00 0.00 H ATOM 1333 HE1 TYR A 85 5.772 5.110 -16.610 1.00 0.00 H ATOM 1334 HE2 TYR A 85 9.648 3.876 -15.229 1.00 0.00 H ATOM 1335 HH TYR A 85 9.291 5.472 -16.785 1.00 0.00 H ATOM 1336 N LYS A 86 3.091 4.076 -13.352 1.00 0.00 N ATOM 1337 CA LYS A 86 1.713 4.051 -13.933 1.00 0.00 C ATOM 1338 C LYS A 86 1.496 2.756 -14.716 1.00 0.00 C ATOM 1339 O LYS A 86 0.474 2.113 -14.584 1.00 0.00 O ATOM 1340 CB LYS A 86 1.654 5.255 -14.879 1.00 0.00 C ATOM 1341 CG LYS A 86 1.793 6.553 -14.081 1.00 0.00 C ATOM 1342 CD LYS A 86 1.968 7.724 -15.051 1.00 0.00 C ATOM 1343 CE LYS A 86 2.349 8.984 -14.271 1.00 0.00 C ATOM 1344 NZ LYS A 86 1.074 9.736 -14.097 1.00 0.00 N ATOM 1345 H LYS A 86 3.642 4.888 -13.412 1.00 0.00 H ATOM 1346 HA LYS A 86 0.967 4.148 -13.160 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.459 5.186 -15.595 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.709 5.256 -15.400 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.905 6.706 -13.485 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.656 6.491 -13.436 1.00 0.00 H ATOM 1351 1HD LYS A 86 2.750 7.489 -15.760 1.00 0.00 H ATOM 1352 2HD LYS A 86 1.043 7.896 -15.579 1.00 0.00 H ATOM 1353 1HE LYS A 86 2.767 8.718 -13.309 1.00 0.00 H ATOM 1354 2HE LYS A 86 3.053 9.577 -14.836 1.00 0.00 H ATOM 1355 1HZ LYS A 86 1.271 10.755 -14.086 1.00 0.00 H ATOM 1356 2HZ LYS A 86 0.629 9.459 -13.197 1.00 0.00 H ATOM 1357 3HZ LYS A 86 0.432 9.517 -14.884 1.00 0.00 H ATOM 1358 N ASN A 87 2.443 2.345 -15.515 1.00 0.00 N ATOM 1359 CA ASN A 87 2.250 1.074 -16.263 1.00 0.00 C ATOM 1360 C ASN A 87 1.971 -0.046 -15.264 1.00 0.00 C ATOM 1361 O ASN A 87 1.182 -0.936 -15.515 1.00 0.00 O ATOM 1362 CB ASN A 87 3.560 0.831 -17.020 1.00 0.00 C ATOM 1363 CG ASN A 87 4.668 0.463 -16.036 1.00 0.00 C ATOM 1364 OD1 ASN A 87 4.594 -0.545 -15.363 1.00 0.00 O ATOM 1365 ND2 ASN A 87 5.707 1.244 -15.933 1.00 0.00 N ATOM 1366 H ASN A 87 3.273 2.858 -15.610 1.00 0.00 H ATOM 1367 HA ASN A 87 1.428 1.167 -16.953 1.00 0.00 H ATOM 1368 1HB ASN A 87 3.424 0.026 -17.725 1.00 0.00 H ATOM 1369 2HB ASN A 87 3.841 1.729 -17.549 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.768 2.053 -16.482 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 6.424 1.022 -15.307 1.00 0.00 H ATOM 1372 N GLN A 88 2.589 0.009 -14.117 1.00 0.00 N ATOM 1373 CA GLN A 88 2.331 -1.033 -13.091 1.00 0.00 C ATOM 1374 C GLN A 88 0.973 -0.758 -12.451 1.00 0.00 C ATOM 1375 O GLN A 88 0.317 -1.648 -11.948 1.00 0.00 O ATOM 1376 CB GLN A 88 3.452 -0.878 -12.066 1.00 0.00 C ATOM 1377 CG GLN A 88 4.251 -2.178 -11.993 1.00 0.00 C ATOM 1378 CD GLN A 88 4.841 -2.490 -13.369 1.00 0.00 C ATOM 1379 OE1 GLN A 88 4.285 -3.268 -14.120 1.00 0.00 O ATOM 1380 NE2 GLN A 88 5.953 -1.914 -13.734 1.00 0.00 N ATOM 1381 H GLN A 88 3.205 0.745 -13.923 1.00 0.00 H ATOM 1382 HA GLN A 88 2.356 -2.017 -13.532 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.102 -0.068 -12.360 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.025 -0.666 -11.097 1.00 0.00 H ATOM 1385 1HG GLN A 88 5.047 -2.070 -11.273 1.00 0.00 H ATOM 1386 2HG GLN A 88 3.600 -2.984 -11.692 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 6.401 -1.287 -13.128 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 6.339 -2.108 -14.612 1.00 0.00 H ATOM 1389 N PHE A 89 0.538 0.475 -12.490 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.784 0.812 -11.912 1.00 0.00 C ATOM 1391 C PHE A 89 -1.872 0.354 -12.882 1.00 0.00 C ATOM 1392 O PHE A 89 -2.887 -0.181 -12.480 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.776 2.334 -11.760 1.00 0.00 C ATOM 1394 CG PHE A 89 -2.194 2.839 -11.688 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.794 3.385 -12.824 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.907 2.751 -10.489 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -4.115 3.848 -12.764 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -4.226 3.214 -10.426 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.831 3.762 -11.563 1.00 0.00 C ATOM 1400 H PHE A 89 1.074 1.174 -12.917 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.909 0.339 -10.950 1.00 0.00 H ATOM 1402 1HB PHE A 89 -0.251 2.603 -10.855 1.00 0.00 H ATOM 1403 2HB PHE A 89 -0.280 2.778 -12.610 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -2.236 3.448 -13.748 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -2.440 2.329 -9.612 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -4.579 4.272 -13.642 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.776 3.148 -9.502 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.849 4.120 -11.515 1.00 0.00 H ATOM 1409 N GLU A 90 -1.657 0.524 -14.162 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.674 0.057 -15.136 1.00 0.00 C ATOM 1411 C GLU A 90 -2.880 -1.430 -14.906 1.00 0.00 C ATOM 1412 O GLU A 90 -3.983 -1.938 -14.903 1.00 0.00 O ATOM 1413 CB GLU A 90 -2.055 0.297 -16.508 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.404 1.673 -16.554 1.00 0.00 C ATOM 1415 CD GLU A 90 -2.048 2.510 -17.660 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -2.485 1.927 -18.640 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -2.096 3.719 -17.510 1.00 0.00 O ATOM 1418 H GLU A 90 -0.820 0.930 -14.482 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.598 0.602 -15.029 1.00 0.00 H ATOM 1420 1HB GLU A 90 -1.311 -0.461 -16.706 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.821 0.246 -17.250 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.540 2.159 -15.602 1.00 0.00 H ATOM 1423 2HG GLU A 90 -0.351 1.561 -16.753 1.00 0.00 H ATOM 1424 N THR A 91 -1.800 -2.120 -14.693 1.00 0.00 N ATOM 1425 CA THR A 91 -1.878 -3.585 -14.431 1.00 0.00 C ATOM 1426 C THR A 91 -2.691 -3.832 -13.159 1.00 0.00 C ATOM 1427 O THR A 91 -3.595 -4.643 -13.136 1.00 0.00 O ATOM 1428 CB THR A 91 -0.427 -4.033 -14.241 1.00 0.00 C ATOM 1429 OG1 THR A 91 0.208 -4.127 -15.508 1.00 0.00 O ATOM 1430 CG2 THR A 91 -0.397 -5.397 -13.550 1.00 0.00 C ATOM 1431 H THR A 91 -0.929 -1.660 -14.692 1.00 0.00 H ATOM 1432 HA THR A 91 -2.320 -4.098 -15.270 1.00 0.00 H ATOM 1433 HB THR A 91 0.094 -3.313 -13.628 1.00 0.00 H ATOM 1434 HG1 THR A 91 1.158 -4.111 -15.365 1.00 0.00 H ATOM 1435 1HG2 THR A 91 -1.206 -6.008 -13.922 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -0.509 -5.263 -12.483 1.00 0.00 H ATOM 1437 3HG2 THR A 91 0.545 -5.885 -13.753 1.00 0.00 H ATOM 1438 N PHE A 92 -2.382 -3.127 -12.102 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.142 -3.307 -10.838 1.00 0.00 C ATOM 1440 C PHE A 92 -4.590 -2.859 -11.053 1.00 0.00 C ATOM 1441 O PHE A 92 -5.514 -3.397 -10.474 1.00 0.00 O ATOM 1442 CB PHE A 92 -2.421 -2.410 -9.825 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.370 -2.005 -8.722 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -4.171 -0.872 -8.880 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -3.450 -2.764 -7.550 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -5.055 -0.493 -7.861 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.331 -2.387 -6.531 1.00 0.00 C ATOM 1448 CZ PHE A 92 -5.135 -1.251 -6.686 1.00 0.00 C ATOM 1449 H PHE A 92 -1.657 -2.468 -12.144 1.00 0.00 H ATOM 1450 HA PHE A 92 -3.106 -4.335 -10.516 1.00 0.00 H ATOM 1451 1HB PHE A 92 -1.588 -2.948 -9.399 1.00 0.00 H ATOM 1452 2HB PHE A 92 -2.058 -1.525 -10.327 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -4.107 -0.289 -9.788 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -2.829 -3.640 -7.432 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -5.675 0.384 -7.981 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -4.392 -2.972 -5.625 1.00 0.00 H ATOM 1457 HZ PHE A 92 -5.816 -0.959 -5.901 1.00 0.00 H ATOM 1458 N ASP A 93 -4.789 -1.878 -11.891 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.170 -1.392 -12.161 1.00 0.00 C ATOM 1460 C ASP A 93 -6.900 -2.370 -13.079 1.00 0.00 C ATOM 1461 O ASP A 93 -8.082 -2.613 -12.932 1.00 0.00 O ATOM 1462 CB ASP A 93 -5.986 -0.046 -12.860 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.784 1.032 -12.125 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -6.735 1.051 -10.907 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -7.432 1.821 -12.793 1.00 0.00 O ATOM 1466 H ASP A 93 -4.028 -1.466 -12.349 1.00 0.00 H ATOM 1467 HA ASP A 93 -6.714 -1.260 -11.241 1.00 0.00 H ATOM 1468 1HB ASP A 93 -4.937 0.217 -12.861 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.337 -0.118 -13.878 1.00 0.00 H ATOM 1470 N SER A 94 -6.208 -2.929 -14.032 1.00 0.00 N ATOM 1471 CA SER A 94 -6.874 -3.886 -14.958 1.00 0.00 C ATOM 1472 C SER A 94 -7.602 -4.962 -14.162 1.00 0.00 C ATOM 1473 O SER A 94 -8.789 -5.165 -14.326 1.00 0.00 O ATOM 1474 CB SER A 94 -5.747 -4.492 -15.795 1.00 0.00 C ATOM 1475 OG SER A 94 -5.480 -5.812 -15.338 1.00 0.00 O ATOM 1476 H SER A 94 -5.257 -2.717 -14.139 1.00 0.00 H ATOM 1477 HA SER A 94 -7.570 -3.363 -15.591 1.00 0.00 H ATOM 1478 1HB SER A 94 -6.044 -4.530 -16.830 1.00 0.00 H ATOM 1479 2HB SER A 94 -4.859 -3.881 -15.700 1.00 0.00 H ATOM 1480 HG SER A 94 -5.617 -6.414 -16.073 1.00 0.00 H ATOM 1481 N LYS A 95 -6.922 -5.644 -13.283 1.00 0.00 N ATOM 1482 CA LYS A 95 -7.627 -6.676 -12.480 1.00 0.00 C ATOM 1483 C LYS A 95 -8.716 -5.982 -11.677 1.00 0.00 C ATOM 1484 O LYS A 95 -9.779 -6.518 -11.443 1.00 0.00 O ATOM 1485 CB LYS A 95 -6.573 -7.286 -11.564 1.00 0.00 C ATOM 1486 CG LYS A 95 -5.460 -7.876 -12.424 1.00 0.00 C ATOM 1487 CD LYS A 95 -4.151 -7.859 -11.642 1.00 0.00 C ATOM 1488 CE LYS A 95 -3.814 -6.411 -11.291 1.00 0.00 C ATOM 1489 NZ LYS A 95 -3.630 -6.385 -9.810 1.00 0.00 N ATOM 1490 H LYS A 95 -5.969 -5.466 -13.141 1.00 0.00 H ATOM 1491 HA LYS A 95 -8.043 -7.430 -13.121 1.00 0.00 H ATOM 1492 1HB LYS A 95 -6.170 -6.521 -10.915 1.00 0.00 H ATOM 1493 2HB LYS A 95 -7.019 -8.068 -10.968 1.00 0.00 H ATOM 1494 1HG LYS A 95 -5.710 -8.890 -12.695 1.00 0.00 H ATOM 1495 2HG LYS A 95 -5.351 -7.277 -13.317 1.00 0.00 H ATOM 1496 1HD LYS A 95 -4.264 -8.441 -10.739 1.00 0.00 H ATOM 1497 2HD LYS A 95 -3.361 -8.276 -12.247 1.00 0.00 H ATOM 1498 1HE LYS A 95 -2.904 -6.109 -11.792 1.00 0.00 H ATOM 1499 2HE LYS A 95 -4.633 -5.765 -11.576 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -2.738 -5.903 -9.580 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -3.602 -7.356 -9.440 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -4.419 -5.870 -9.371 1.00 0.00 H ATOM 1503 N LEU A 96 -8.448 -4.771 -11.273 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.444 -3.988 -10.497 1.00 0.00 C ATOM 1505 C LEU A 96 -10.683 -3.708 -11.349 1.00 0.00 C ATOM 1506 O LEU A 96 -11.800 -3.877 -10.902 1.00 0.00 O ATOM 1507 CB LEU A 96 -8.723 -2.685 -10.166 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.444 -2.616 -8.666 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -7.822 -1.260 -8.328 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -9.754 -2.780 -7.892 1.00 0.00 C ATOM 1511 H LEU A 96 -7.580 -4.369 -11.495 1.00 0.00 H ATOM 1512 HA LEU A 96 -9.713 -4.504 -9.590 1.00 0.00 H ATOM 1513 1HB LEU A 96 -7.790 -2.648 -10.707 1.00 0.00 H ATOM 1514 2HB LEU A 96 -9.340 -1.849 -10.455 1.00 0.00 H ATOM 1515 HG LEU A 96 -7.758 -3.406 -8.395 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -7.386 -1.300 -7.340 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -8.588 -0.498 -8.353 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -7.056 -1.023 -9.050 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -9.925 -1.902 -7.286 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -9.691 -3.651 -7.255 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -10.571 -2.902 -8.587 1.00 0.00 H ATOM 1522 N ARG A 97 -10.506 -3.280 -12.575 1.00 0.00 N ATOM 1523 CA ARG A 97 -11.702 -3.000 -13.419 1.00 0.00 C ATOM 1524 C ARG A 97 -12.631 -4.214 -13.409 1.00 0.00 C ATOM 1525 O ARG A 97 -13.831 -4.093 -13.553 1.00 0.00 O ATOM 1526 CB ARG A 97 -11.169 -2.750 -14.832 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.286 -1.500 -14.844 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.202 -1.652 -15.915 1.00 0.00 C ATOM 1529 NE ARG A 97 -9.527 -0.627 -16.943 1.00 0.00 N ATOM 1530 CZ ARG A 97 -8.584 0.141 -17.417 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -7.751 0.728 -16.602 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -8.471 0.318 -18.705 1.00 0.00 N ATOM 1533 H ARG A 97 -9.597 -3.145 -12.933 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.221 -2.125 -13.060 1.00 0.00 H ATOM 1535 1HB ARG A 97 -10.590 -3.604 -15.153 1.00 0.00 H ATOM 1536 2HB ARG A 97 -12.001 -2.604 -15.504 1.00 0.00 H ATOM 1537 1HG ARG A 97 -10.892 -0.635 -15.067 1.00 0.00 H ATOM 1538 2HG ARG A 97 -9.822 -1.377 -13.877 1.00 0.00 H ATOM 1539 1HD ARG A 97 -8.225 -1.464 -15.489 1.00 0.00 H ATOM 1540 2HD ARG A 97 -9.240 -2.639 -16.352 1.00 0.00 H ATOM 1541 HE ARG A 97 -10.447 -0.528 -17.265 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -7.837 0.588 -15.615 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -7.029 1.316 -16.964 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -9.107 -0.135 -19.330 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -7.748 0.907 -19.067 1.00 0.00 H ATOM 1546 N LYS A 98 -12.083 -5.387 -13.243 1.00 0.00 N ATOM 1547 CA LYS A 98 -12.931 -6.609 -13.228 1.00 0.00 C ATOM 1548 C LYS A 98 -13.601 -6.779 -11.871 1.00 0.00 C ATOM 1549 O LYS A 98 -14.518 -7.560 -11.710 1.00 0.00 O ATOM 1550 CB LYS A 98 -11.968 -7.759 -13.512 1.00 0.00 C ATOM 1551 CG LYS A 98 -11.106 -7.408 -14.726 1.00 0.00 C ATOM 1552 CD LYS A 98 -11.994 -7.315 -15.968 1.00 0.00 C ATOM 1553 CE LYS A 98 -11.160 -6.836 -17.155 1.00 0.00 C ATOM 1554 NZ LYS A 98 -10.582 -8.076 -17.744 1.00 0.00 N ATOM 1555 H LYS A 98 -11.111 -5.466 -13.134 1.00 0.00 H ATOM 1556 HA LYS A 98 -13.673 -6.547 -13.993 1.00 0.00 H ATOM 1557 1HB LYS A 98 -11.333 -7.918 -12.652 1.00 0.00 H ATOM 1558 2HB LYS A 98 -12.529 -8.658 -13.719 1.00 0.00 H ATOM 1559 1HG LYS A 98 -10.616 -6.461 -14.562 1.00 0.00 H ATOM 1560 2HG LYS A 98 -10.364 -8.172 -14.870 1.00 0.00 H ATOM 1561 1HD LYS A 98 -12.410 -8.289 -16.186 1.00 0.00 H ATOM 1562 2HD LYS A 98 -12.793 -6.614 -15.784 1.00 0.00 H ATOM 1563 1HE LYS A 98 -11.791 -6.333 -17.875 1.00 0.00 H ATOM 1564 2HE LYS A 98 -10.369 -6.182 -16.823 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -11.348 -8.746 -17.962 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -9.924 -8.509 -17.064 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -10.072 -7.842 -18.618 1.00 0.00 H ATOM 1568 N ILE A 99 -13.166 -6.041 -10.902 1.00 0.00 N ATOM 1569 CA ILE A 99 -13.790 -6.138 -9.555 1.00 0.00 C ATOM 1570 C ILE A 99 -14.906 -5.104 -9.450 1.00 0.00 C ATOM 1571 O ILE A 99 -15.761 -5.177 -8.589 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.671 -5.824 -8.563 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -11.450 -6.679 -8.901 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.148 -6.134 -7.142 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.473 -6.690 -7.721 1.00 0.00 C ATOM 1576 H ILE A 99 -12.437 -5.409 -11.067 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.173 -7.132 -9.385 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.411 -4.776 -8.635 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -11.768 -7.688 -9.114 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -10.961 -6.266 -9.768 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -14.177 -5.827 -7.034 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -12.536 -5.598 -6.432 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -13.066 -7.196 -6.959 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -10.943 -7.158 -6.868 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.199 -5.675 -7.471 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -9.588 -7.245 -7.993 1.00 0.00 H ATOM 1587 N PHE A 100 -14.896 -4.134 -10.322 1.00 0.00 N ATOM 1588 CA PHE A 100 -15.941 -3.085 -10.280 1.00 0.00 C ATOM 1589 C PHE A 100 -16.512 -2.841 -11.681 1.00 0.00 C ATOM 1590 O PHE A 100 -17.504 -3.429 -12.068 1.00 0.00 O ATOM 1591 CB PHE A 100 -15.203 -1.852 -9.776 1.00 0.00 C ATOM 1592 CG PHE A 100 -15.602 -1.564 -8.350 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -14.690 -1.791 -7.314 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -16.879 -1.066 -8.063 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -15.055 -1.521 -5.988 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -17.244 -0.798 -6.737 1.00 0.00 C ATOM 1597 CZ PHE A 100 -16.331 -1.025 -5.700 1.00 0.00 C ATOM 1598 H PHE A 100 -14.191 -4.091 -11.001 1.00 0.00 H ATOM 1599 HA PHE A 100 -16.724 -3.355 -9.590 1.00 0.00 H ATOM 1600 1HB PHE A 100 -14.138 -2.030 -9.821 1.00 0.00 H ATOM 1601 2HB PHE A 100 -15.449 -1.012 -10.396 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -13.706 -2.174 -7.538 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -17.584 -0.892 -8.864 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -14.351 -1.696 -5.188 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -18.230 -0.414 -6.515 1.00 0.00 H ATOM 1606 HZ PHE A 100 -16.613 -0.817 -4.679 1.00 0.00 H ATOM 1607 N ASN A 101 -15.899 -1.971 -12.443 1.00 0.00 N ATOM 1608 CA ASN A 101 -16.422 -1.686 -13.816 1.00 0.00 C ATOM 1609 C ASN A 101 -15.571 -0.651 -14.576 1.00 0.00 C ATOM 1610 O ASN A 101 -15.877 -0.303 -15.700 1.00 0.00 O ATOM 1611 CB ASN A 101 -17.812 -1.118 -13.568 1.00 0.00 C ATOM 1612 CG ASN A 101 -18.708 -1.377 -14.782 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -19.900 -1.562 -14.640 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -18.184 -1.399 -15.977 1.00 0.00 N ATOM 1615 H ASN A 101 -15.114 -1.512 -12.108 1.00 0.00 H ATOM 1616 HA ASN A 101 -16.495 -2.592 -14.382 1.00 0.00 H ATOM 1617 1HB ASN A 101 -18.241 -1.585 -12.695 1.00 0.00 H ATOM 1618 2HB ASN A 101 -17.728 -0.054 -13.402 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -17.223 -1.250 -16.095 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -18.753 -1.564 -16.758 1.00 0.00 H ATOM 1621 N ASN A 102 -14.526 -0.150 -13.990 1.00 0.00 N ATOM 1622 CA ASN A 102 -13.689 0.860 -14.691 1.00 0.00 C ATOM 1623 C ASN A 102 -12.322 0.967 -14.010 1.00 0.00 C ATOM 1624 O ASN A 102 -11.875 0.048 -13.354 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.464 2.169 -14.556 1.00 0.00 C ATOM 1626 CG ASN A 102 -14.838 2.399 -13.090 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -14.017 2.239 -12.209 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -16.052 2.775 -12.792 1.00 0.00 N ATOM 1629 H ASN A 102 -14.292 -0.425 -13.096 1.00 0.00 H ATOM 1630 HA ASN A 102 -13.577 0.601 -15.732 1.00 0.00 H ATOM 1631 1HB ASN A 102 -13.851 2.982 -14.902 1.00 0.00 H ATOM 1632 2HB ASN A 102 -15.364 2.119 -15.150 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -16.713 2.906 -13.502 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -16.301 2.930 -11.856 1.00 0.00 H ATOM 1635 N GLY A 103 -11.656 2.081 -14.153 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.322 2.233 -13.508 1.00 0.00 C ATOM 1637 C GLY A 103 -10.457 3.103 -12.260 1.00 0.00 C ATOM 1638 O GLY A 103 -11.424 3.822 -12.094 1.00 0.00 O ATOM 1639 H GLY A 103 -12.032 2.818 -14.681 1.00 0.00 H ATOM 1640 1HA GLY A 103 -9.943 1.259 -13.231 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.639 2.703 -14.199 1.00 0.00 H ATOM 1642 N LEU A 104 -9.494 3.051 -11.379 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.572 3.883 -10.145 1.00 0.00 C ATOM 1644 C LEU A 104 -10.038 5.294 -10.508 1.00 0.00 C ATOM 1645 O LEU A 104 -10.784 5.921 -9.784 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.145 3.914 -9.599 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.139 3.424 -8.150 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.405 1.917 -8.116 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.773 3.710 -7.525 1.00 0.00 C ATOM 1650 H LEU A 104 -8.720 2.468 -11.530 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.239 3.435 -9.425 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.518 3.272 -10.200 1.00 0.00 H ATOM 1653 2HB LEU A 104 -7.768 4.924 -9.636 1.00 0.00 H ATOM 1654 HG LEU A 104 -8.907 3.938 -7.591 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -9.143 1.664 -8.863 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -8.771 1.639 -7.139 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -7.487 1.385 -8.320 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.739 3.293 -6.528 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.614 4.776 -7.476 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -6.002 3.258 -8.129 1.00 0.00 H ATOM 1661 N ARG A 105 -9.607 5.792 -11.632 1.00 0.00 N ATOM 1662 CA ARG A 105 -10.028 7.158 -12.051 1.00 0.00 C ATOM 1663 C ARG A 105 -11.557 7.255 -12.092 1.00 0.00 C ATOM 1664 O ARG A 105 -12.138 8.239 -11.680 1.00 0.00 O ATOM 1665 CB ARG A 105 -9.440 7.356 -13.445 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.670 6.106 -14.290 1.00 0.00 C ATOM 1667 CD ARG A 105 -8.332 5.623 -14.841 1.00 0.00 C ATOM 1668 NE ARG A 105 -8.573 5.406 -16.294 1.00 0.00 N ATOM 1669 CZ ARG A 105 -7.610 4.970 -17.059 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -7.025 3.836 -16.788 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -7.234 5.669 -18.096 1.00 0.00 N ATOM 1672 H ARG A 105 -9.009 5.267 -12.204 1.00 0.00 H ATOM 1673 HA ARG A 105 -9.623 7.892 -11.382 1.00 0.00 H ATOM 1674 1HB ARG A 105 -9.917 8.200 -13.918 1.00 0.00 H ATOM 1675 2HB ARG A 105 -8.380 7.541 -13.364 1.00 0.00 H ATOM 1676 1HG ARG A 105 -10.110 5.333 -13.680 1.00 0.00 H ATOM 1677 2HG ARG A 105 -10.332 6.341 -15.109 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.573 6.378 -14.688 1.00 0.00 H ATOM 1679 2HD ARG A 105 -8.043 4.697 -14.371 1.00 0.00 H ATOM 1680 HE ARG A 105 -9.456 5.589 -16.677 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -7.315 3.301 -15.995 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -6.283 3.503 -17.372 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -7.684 6.537 -18.304 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -6.496 5.335 -18.682 1.00 0.00 H ATOM 1685 N ASP A 106 -12.211 6.238 -12.585 1.00 0.00 N ATOM 1686 CA ASP A 106 -13.699 6.266 -12.652 1.00 0.00 C ATOM 1687 C ASP A 106 -14.291 6.078 -11.254 1.00 0.00 C ATOM 1688 O ASP A 106 -15.455 6.333 -11.019 1.00 0.00 O ATOM 1689 CB ASP A 106 -14.076 5.091 -13.554 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.029 5.533 -15.017 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -15.076 5.561 -15.641 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -12.946 5.839 -15.487 1.00 0.00 O ATOM 1693 H ASP A 106 -11.726 5.456 -12.906 1.00 0.00 H ATOM 1694 HA ASP A 106 -14.039 7.189 -13.090 1.00 0.00 H ATOM 1695 1HB ASP A 106 -13.378 4.279 -13.399 1.00 0.00 H ATOM 1696 2HB ASP A 106 -15.074 4.758 -13.313 1.00 0.00 H ATOM 1697 N LEU A 107 -13.493 5.627 -10.326 1.00 0.00 N ATOM 1698 CA LEU A 107 -14.004 5.415 -8.939 1.00 0.00 C ATOM 1699 C LEU A 107 -13.853 6.693 -8.109 1.00 0.00 C ATOM 1700 O LEU A 107 -14.718 7.045 -7.332 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.127 4.301 -8.364 1.00 0.00 C ATOM 1702 CG LEU A 107 -13.139 3.099 -9.308 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -12.132 2.057 -8.819 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.539 2.484 -9.329 1.00 0.00 C ATOM 1705 H LEU A 107 -12.557 5.425 -10.541 1.00 0.00 H ATOM 1706 HA LEU A 107 -15.034 5.097 -8.960 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.115 4.663 -8.253 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.511 4.002 -7.400 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.869 3.421 -10.305 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -11.663 1.581 -9.667 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -12.644 1.312 -8.226 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -11.378 2.541 -8.215 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -14.935 2.521 -10.334 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -15.185 3.041 -8.669 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -14.488 1.457 -9.000 1.00 0.00 H ATOM 1716 N GLN A 108 -12.757 7.384 -8.260 1.00 0.00 N ATOM 1717 CA GLN A 108 -12.549 8.633 -7.471 1.00 0.00 C ATOM 1718 C GLN A 108 -13.607 9.675 -7.824 1.00 0.00 C ATOM 1719 O GLN A 108 -14.790 9.448 -7.658 1.00 0.00 O ATOM 1720 CB GLN A 108 -11.145 9.110 -7.847 1.00 0.00 C ATOM 1721 CG GLN A 108 -11.021 9.205 -9.368 1.00 0.00 C ATOM 1722 CD GLN A 108 -9.823 10.088 -9.723 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -9.094 10.518 -8.852 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -9.587 10.380 -10.974 1.00 0.00 N ATOM 1725 H GLN A 108 -12.069 7.080 -8.887 1.00 0.00 H ATOM 1726 HA GLN A 108 -12.592 8.422 -6.429 1.00 0.00 H ATOM 1727 1HB GLN A 108 -10.971 10.082 -7.412 1.00 0.00 H ATOM 1728 2HB GLN A 108 -10.415 8.410 -7.472 1.00 0.00 H ATOM 1729 1HG GLN A 108 -10.877 8.216 -9.781 1.00 0.00 H ATOM 1730 2HG GLN A 108 -11.920 9.640 -9.779 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -10.176 10.035 -11.676 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -8.819 10.942 -11.208 1.00 0.00 H ATOM 1733 N ASN A 109 -13.204 10.813 -8.316 1.00 0.00 N ATOM 1734 CA ASN A 109 -14.203 11.850 -8.683 1.00 0.00 C ATOM 1735 C ASN A 109 -15.262 11.242 -9.605 1.00 0.00 C ATOM 1736 O ASN A 109 -16.311 11.815 -9.824 1.00 0.00 O ATOM 1737 CB ASN A 109 -13.404 12.927 -9.415 1.00 0.00 C ATOM 1738 CG ASN A 109 -12.885 12.362 -10.740 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -11.851 11.726 -10.779 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -13.566 12.570 -11.833 1.00 0.00 N ATOM 1741 H ASN A 109 -12.252 10.983 -8.450 1.00 0.00 H ATOM 1742 HA ASN A 109 -14.662 12.265 -7.799 1.00 0.00 H ATOM 1743 1HB ASN A 109 -14.040 13.777 -9.610 1.00 0.00 H ATOM 1744 2HB ASN A 109 -12.568 13.233 -8.805 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -14.400 13.083 -11.802 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -13.242 12.212 -12.687 1.00 0.00 H ATOM 1747 N GLY A 110 -14.996 10.081 -10.146 1.00 0.00 N ATOM 1748 CA GLY A 110 -15.992 9.440 -11.052 1.00 0.00 C ATOM 1749 C GLY A 110 -17.372 9.482 -10.393 1.00 0.00 C ATOM 1750 O GLY A 110 -18.305 10.056 -10.918 1.00 0.00 O ATOM 1751 H GLY A 110 -14.144 9.629 -9.956 1.00 0.00 H ATOM 1752 1HA GLY A 110 -16.023 9.977 -11.990 1.00 0.00 H ATOM 1753 2HA GLY A 110 -15.712 8.414 -11.230 1.00 0.00 H ATOM 1754 N ARG A 111 -17.506 8.879 -9.243 1.00 0.00 N ATOM 1755 CA ARG A 111 -18.824 8.887 -8.547 1.00 0.00 C ATOM 1756 C ARG A 111 -18.661 9.383 -7.111 1.00 0.00 C ATOM 1757 O ARG A 111 -18.630 10.569 -6.851 1.00 0.00 O ATOM 1758 CB ARG A 111 -19.299 7.433 -8.579 1.00 0.00 C ATOM 1759 CG ARG A 111 -19.789 7.092 -9.986 1.00 0.00 C ATOM 1760 CD ARG A 111 -20.597 5.793 -9.948 1.00 0.00 C ATOM 1761 NE ARG A 111 -19.855 4.855 -10.833 1.00 0.00 N ATOM 1762 CZ ARG A 111 -19.152 3.887 -10.314 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -19.727 2.763 -9.988 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -17.871 4.045 -10.115 1.00 0.00 N ATOM 1765 H ARG A 111 -16.740 8.424 -8.836 1.00 0.00 H ATOM 1766 HA ARG A 111 -19.522 9.505 -9.070 1.00 0.00 H ATOM 1767 1HB ARG A 111 -18.479 6.780 -8.314 1.00 0.00 H ATOM 1768 2HB ARG A 111 -20.107 7.303 -7.876 1.00 0.00 H ATOM 1769 1HG ARG A 111 -20.412 7.895 -10.352 1.00 0.00 H ATOM 1770 2HG ARG A 111 -18.940 6.967 -10.640 1.00 0.00 H ATOM 1771 1HD ARG A 111 -20.641 5.408 -8.939 1.00 0.00 H ATOM 1772 2HD ARG A 111 -21.591 5.957 -10.335 1.00 0.00 H ATOM 1773 HE ARG A 111 -19.894 4.964 -11.807 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -20.709 2.642 -10.137 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -19.187 2.021 -9.591 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -17.430 4.909 -10.361 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -17.332 3.304 -9.716 1.00 0.00 H ATOM 1778 N ASP A 112 -18.563 8.484 -6.181 1.00 0.00 N ATOM 1779 CA ASP A 112 -18.405 8.895 -4.755 1.00 0.00 C ATOM 1780 C ASP A 112 -16.935 9.192 -4.444 1.00 0.00 C ATOM 1781 O ASP A 112 -16.099 8.310 -4.457 1.00 0.00 O ATOM 1782 CB ASP A 112 -18.896 7.695 -3.945 1.00 0.00 C ATOM 1783 CG ASP A 112 -19.827 8.177 -2.831 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -20.952 7.710 -2.782 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -19.397 9.007 -2.045 1.00 0.00 O ATOM 1786 H ASP A 112 -18.595 7.540 -6.420 1.00 0.00 H ATOM 1787 HA ASP A 112 -19.017 9.757 -4.543 1.00 0.00 H ATOM 1788 1HB ASP A 112 -19.432 7.018 -4.596 1.00 0.00 H ATOM 1789 2HB ASP A 112 -18.051 7.184 -3.511 1.00 0.00 H ATOM 1790 N GLU A 113 -16.615 10.427 -4.162 1.00 0.00 N ATOM 1791 CA GLU A 113 -15.200 10.780 -3.847 1.00 0.00 C ATOM 1792 C GLU A 113 -14.699 9.948 -2.663 1.00 0.00 C ATOM 1793 O GLU A 113 -15.340 9.006 -2.241 1.00 0.00 O ATOM 1794 CB GLU A 113 -15.234 12.268 -3.486 1.00 0.00 C ATOM 1795 CG GLU A 113 -14.312 13.046 -4.429 1.00 0.00 C ATOM 1796 CD GLU A 113 -15.147 13.986 -5.301 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -15.691 13.518 -6.288 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -15.229 15.156 -4.968 1.00 0.00 O ATOM 1799 H GLU A 113 -17.306 11.122 -4.157 1.00 0.00 H ATOM 1800 HA GLU A 113 -14.572 10.625 -4.710 1.00 0.00 H ATOM 1801 1HB GLU A 113 -16.244 12.638 -3.582 1.00 0.00 H ATOM 1802 2HB GLU A 113 -14.897 12.399 -2.468 1.00 0.00 H ATOM 1803 1HG GLU A 113 -13.608 13.624 -3.848 1.00 0.00 H ATOM 1804 2HG GLU A 113 -13.776 12.354 -5.061 1.00 0.00 H ATOM 1805 N ASN A 114 -13.560 10.289 -2.123 1.00 0.00 N ATOM 1806 CA ASN A 114 -13.014 9.522 -0.968 1.00 0.00 C ATOM 1807 C ASN A 114 -13.222 8.018 -1.174 1.00 0.00 C ATOM 1808 O ASN A 114 -14.261 7.476 -0.854 1.00 0.00 O ATOM 1809 CB ASN A 114 -13.809 10.011 0.243 1.00 0.00 C ATOM 1810 CG ASN A 114 -13.928 11.537 0.203 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -12.934 12.234 0.160 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -15.112 12.088 0.217 1.00 0.00 N ATOM 1813 H ASN A 114 -13.062 11.053 -2.476 1.00 0.00 H ATOM 1814 HA ASN A 114 -11.968 9.742 -0.831 1.00 0.00 H ATOM 1815 1HB ASN A 114 -14.796 9.570 0.230 1.00 0.00 H ATOM 1816 2HB ASN A 114 -13.297 9.719 1.146 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -15.914 11.526 0.254 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -15.198 13.063 0.192 1.00 0.00 H ATOM 1819 N LEU A 115 -12.239 7.336 -1.699 1.00 0.00 N ATOM 1820 CA LEU A 115 -12.384 5.867 -1.916 1.00 0.00 C ATOM 1821 C LEU A 115 -11.950 5.103 -0.661 1.00 0.00 C ATOM 1822 O LEU A 115 -10.868 4.551 -0.603 1.00 0.00 O ATOM 1823 CB LEU A 115 -11.458 5.536 -3.088 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.683 6.534 -4.224 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.678 6.265 -5.348 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -13.106 6.377 -4.766 1.00 0.00 C ATOM 1827 H LEU A 115 -11.405 7.788 -1.947 1.00 0.00 H ATOM 1828 HA LEU A 115 -13.404 5.623 -2.171 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.430 5.587 -2.760 1.00 0.00 H ATOM 1830 2HB LEU A 115 -11.671 4.538 -3.443 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.545 7.539 -3.853 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -9.839 6.936 -5.248 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -11.156 6.423 -6.303 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.332 5.244 -5.283 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -13.629 5.626 -4.194 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -13.066 6.076 -5.803 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -13.629 7.319 -4.685 1.00 0.00 H ATOM 1838 N SER A 116 -12.783 5.067 0.342 1.00 0.00 N ATOM 1839 CA SER A 116 -12.417 4.338 1.589 1.00 0.00 C ATOM 1840 C SER A 116 -13.619 3.542 2.104 1.00 0.00 C ATOM 1841 O SER A 116 -13.609 3.020 3.202 1.00 0.00 O ATOM 1842 CB SER A 116 -12.031 5.429 2.586 1.00 0.00 C ATOM 1843 OG SER A 116 -12.644 6.651 2.201 1.00 0.00 O ATOM 1844 H SER A 116 -13.651 5.518 0.274 1.00 0.00 H ATOM 1845 HA SER A 116 -11.578 3.683 1.413 1.00 0.00 H ATOM 1846 1HB SER A 116 -12.368 5.156 3.572 1.00 0.00 H ATOM 1847 2HB SER A 116 -10.954 5.540 2.595 1.00 0.00 H ATOM 1848 HG SER A 116 -13.026 7.051 2.986 1.00 0.00 H ATOM 1849 N GLN A 117 -14.657 3.448 1.317 1.00 0.00 N ATOM 1850 CA GLN A 117 -15.861 2.689 1.759 1.00 0.00 C ATOM 1851 C GLN A 117 -16.140 1.530 0.798 1.00 0.00 C ATOM 1852 O GLN A 117 -17.088 0.788 0.963 1.00 0.00 O ATOM 1853 CB GLN A 117 -17.004 3.706 1.726 1.00 0.00 C ATOM 1854 CG GLN A 117 -17.260 4.146 0.283 1.00 0.00 C ATOM 1855 CD GLN A 117 -16.488 5.432 -0.005 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -15.274 5.439 -0.013 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -17.149 6.529 -0.243 1.00 0.00 N ATOM 1858 H GLN A 117 -14.645 3.878 0.437 1.00 0.00 H ATOM 1859 HA GLN A 117 -15.727 2.321 2.764 1.00 0.00 H ATOM 1860 1HB GLN A 117 -17.899 3.255 2.130 1.00 0.00 H ATOM 1861 2HB GLN A 117 -16.735 4.566 2.320 1.00 0.00 H ATOM 1862 1HG GLN A 117 -16.935 3.373 -0.394 1.00 0.00 H ATOM 1863 2HG GLN A 117 -18.315 4.328 0.143 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -18.129 6.522 -0.235 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -16.668 7.357 -0.433 1.00 0.00 H ATOM 1866 N TYR A 118 -15.318 1.367 -0.203 1.00 0.00 N ATOM 1867 CA TYR A 118 -15.534 0.255 -1.174 1.00 0.00 C ATOM 1868 C TYR A 118 -14.890 -1.033 -0.652 1.00 0.00 C ATOM 1869 O TYR A 118 -14.895 -2.052 -1.314 1.00 0.00 O ATOM 1870 CB TYR A 118 -14.838 0.708 -2.457 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.801 1.488 -3.324 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -15.534 1.647 -4.689 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -16.956 2.054 -2.767 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -16.420 2.369 -5.497 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -17.842 2.776 -3.576 1.00 0.00 C ATOM 1876 CZ TYR A 118 -17.573 2.934 -4.941 1.00 0.00 C ATOM 1877 OH TYR A 118 -18.446 3.646 -5.738 1.00 0.00 O ATOM 1878 H TYR A 118 -14.559 1.975 -0.317 1.00 0.00 H ATOM 1879 HA TYR A 118 -16.586 0.106 -1.356 1.00 0.00 H ATOM 1880 1HB TYR A 118 -13.995 1.336 -2.205 1.00 0.00 H ATOM 1881 2HB TYR A 118 -14.489 -0.157 -2.999 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -14.644 1.212 -5.121 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -17.163 1.931 -1.714 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -16.214 2.492 -6.551 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -18.732 3.211 -3.147 1.00 0.00 H ATOM 1886 HH TYR A 118 -18.252 3.435 -6.654 1.00 0.00 H ATOM 1887 N GLY A 119 -14.328 -0.995 0.525 1.00 0.00 N ATOM 1888 CA GLY A 119 -13.678 -2.218 1.075 1.00 0.00 C ATOM 1889 C GLY A 119 -12.717 -2.786 0.031 1.00 0.00 C ATOM 1890 O GLY A 119 -13.086 -3.615 -0.779 1.00 0.00 O ATOM 1891 H GLY A 119 -14.328 -0.162 1.042 1.00 0.00 H ATOM 1892 1HA GLY A 119 -13.130 -1.961 1.971 1.00 0.00 H ATOM 1893 2HA GLY A 119 -14.431 -2.954 1.309 1.00 0.00 H ATOM 1894 N ILE A 120 -11.490 -2.342 0.036 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.510 -2.851 -0.965 1.00 0.00 C ATOM 1896 C ILE A 120 -9.241 -3.349 -0.268 1.00 0.00 C ATOM 1897 O ILE A 120 -8.184 -2.763 -0.391 1.00 0.00 O ATOM 1898 CB ILE A 120 -10.195 -1.648 -1.855 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.498 -0.946 -2.249 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -9.470 -2.122 -3.116 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -11.175 0.393 -2.914 1.00 0.00 C ATOM 1902 H ILE A 120 -11.216 -1.670 0.694 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.950 -3.639 -1.556 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.561 -0.959 -1.315 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -12.048 -1.569 -2.939 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -12.096 -0.773 -1.367 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.899 -3.011 -2.893 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -8.806 -1.345 -3.464 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -10.196 -2.346 -3.885 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -11.413 0.338 -3.966 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -10.125 0.612 -2.793 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -11.760 1.175 -2.453 1.00 0.00 H ATOM 1913 N VAL A 121 -9.334 -4.430 0.456 1.00 0.00 N ATOM 1914 CA VAL A 121 -8.127 -4.965 1.149 1.00 0.00 C ATOM 1915 C VAL A 121 -7.066 -5.341 0.110 1.00 0.00 C ATOM 1916 O VAL A 121 -7.380 -5.803 -0.970 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.628 -6.198 1.907 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.461 -7.145 2.196 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -9.256 -5.755 3.230 1.00 0.00 C ATOM 1920 H VAL A 121 -10.194 -4.893 0.541 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.736 -4.237 1.843 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.368 -6.710 1.310 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -7.815 -7.984 2.776 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -6.699 -6.619 2.752 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -7.047 -7.500 1.265 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -9.115 -4.693 3.357 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -8.785 -6.282 4.047 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -10.312 -5.980 3.218 1.00 0.00 H ATOM 1929 N CYS A 122 -5.815 -5.135 0.418 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.747 -5.470 -0.566 1.00 0.00 C ATOM 1931 C CYS A 122 -3.409 -5.694 0.153 1.00 0.00 C ATOM 1932 O CYS A 122 -3.114 -5.063 1.148 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.691 -4.242 -1.489 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.063 -4.106 -2.279 1.00 0.00 S ATOM 1935 H CYS A 122 -5.579 -4.752 1.289 1.00 0.00 H ATOM 1936 HA CYS A 122 -5.021 -6.344 -1.134 1.00 0.00 H ATOM 1937 1HB CYS A 122 -5.448 -4.337 -2.252 1.00 0.00 H ATOM 1938 2HB CYS A 122 -4.882 -3.351 -0.908 1.00 0.00 H ATOM 1939 HG CYS A 122 -2.914 -3.181 -2.493 1.00 0.00 H ATOM 1940 N LYS A 123 -2.597 -6.579 -0.358 1.00 0.00 N ATOM 1941 CA LYS A 123 -1.271 -6.838 0.272 1.00 0.00 C ATOM 1942 C LYS A 123 -0.178 -6.469 -0.731 1.00 0.00 C ATOM 1943 O LYS A 123 -0.424 -6.413 -1.919 1.00 0.00 O ATOM 1944 CB LYS A 123 -1.250 -8.340 0.585 1.00 0.00 C ATOM 1945 CG LYS A 123 -1.930 -9.123 -0.544 1.00 0.00 C ATOM 1946 CD LYS A 123 -1.301 -10.511 -0.647 1.00 0.00 C ATOM 1947 CE LYS A 123 0.196 -10.363 -0.913 1.00 0.00 C ATOM 1948 NZ LYS A 123 0.473 -11.274 -2.057 1.00 0.00 N ATOM 1949 H LYS A 123 -2.851 -7.067 -1.172 1.00 0.00 H ATOM 1950 HA LYS A 123 -1.164 -6.264 1.180 1.00 0.00 H ATOM 1951 1HB LYS A 123 -0.227 -8.671 0.686 1.00 0.00 H ATOM 1952 2HB LYS A 123 -1.778 -8.518 1.508 1.00 0.00 H ATOM 1953 1HG LYS A 123 -2.985 -9.218 -0.331 1.00 0.00 H ATOM 1954 2HG LYS A 123 -1.794 -8.599 -1.478 1.00 0.00 H ATOM 1955 1HD LYS A 123 -1.453 -11.047 0.280 1.00 0.00 H ATOM 1956 2HD LYS A 123 -1.758 -11.057 -1.458 1.00 0.00 H ATOM 1957 1HE LYS A 123 0.424 -9.338 -1.179 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.764 -10.667 -0.049 1.00 0.00 H ATOM 1959 1HZ LYS A 123 0.247 -12.252 -1.785 1.00 0.00 H ATOM 1960 2HZ LYS A 123 1.480 -11.210 -2.314 1.00 0.00 H ATOM 1961 3HZ LYS A 123 -0.111 -10.999 -2.870 1.00 0.00 H ATOM 1962 N MET A 124 1.020 -6.195 -0.287 1.00 0.00 N ATOM 1963 CA MET A 124 2.068 -5.815 -1.273 1.00 0.00 C ATOM 1964 C MET A 124 3.444 -5.709 -0.632 1.00 0.00 C ATOM 1965 O MET A 124 3.582 -5.416 0.538 1.00 0.00 O ATOM 1966 CB MET A 124 1.636 -4.445 -1.775 1.00 0.00 C ATOM 1967 CG MET A 124 1.605 -3.461 -0.605 1.00 0.00 C ATOM 1968 SD MET A 124 0.481 -2.096 -0.989 1.00 0.00 S ATOM 1969 CE MET A 124 -0.857 -2.596 0.119 1.00 0.00 C ATOM 1970 H MET A 124 1.222 -6.223 0.675 1.00 0.00 H ATOM 1971 HA MET A 124 2.089 -6.508 -2.096 1.00 0.00 H ATOM 1972 1HB MET A 124 2.331 -4.096 -2.520 1.00 0.00 H ATOM 1973 2HB MET A 124 0.658 -4.521 -2.207 1.00 0.00 H ATOM 1974 1HG MET A 124 1.263 -3.970 0.284 1.00 0.00 H ATOM 1975 2HG MET A 124 2.598 -3.073 -0.438 1.00 0.00 H ATOM 1976 1HE MET A 124 -0.584 -3.516 0.617 1.00 0.00 H ATOM 1977 2HE MET A 124 -1.758 -2.753 -0.452 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.029 -1.819 0.853 1.00 0.00 H ATOM 1979 N ASN A 125 4.458 -5.906 -1.420 1.00 0.00 N ATOM 1980 CA ASN A 125 5.850 -5.781 -0.907 1.00 0.00 C ATOM 1981 C ASN A 125 6.342 -4.374 -1.233 1.00 0.00 C ATOM 1982 O ASN A 125 6.428 -3.992 -2.382 1.00 0.00 O ATOM 1983 CB ASN A 125 6.663 -6.831 -1.665 1.00 0.00 C ATOM 1984 CG ASN A 125 7.399 -7.724 -0.667 1.00 0.00 C ATOM 1985 OD1 ASN A 125 7.824 -7.269 0.378 1.00 0.00 O ATOM 1986 ND2 ASN A 125 7.570 -8.987 -0.945 1.00 0.00 N ATOM 1987 H ASN A 125 4.299 -6.104 -2.369 1.00 0.00 H ATOM 1988 HA ASN A 125 5.887 -5.966 0.155 1.00 0.00 H ATOM 1989 1HB ASN A 125 5.999 -7.433 -2.268 1.00 0.00 H ATOM 1990 2HB ASN A 125 7.381 -6.338 -2.304 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 7.227 -9.353 -1.785 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 8.042 -9.569 -0.313 1.00 0.00 H ATOM 1993 N ILE A 126 6.620 -3.582 -0.241 1.00 0.00 N ATOM 1994 CA ILE A 126 7.050 -2.188 -0.527 1.00 0.00 C ATOM 1995 C ILE A 126 8.561 -2.009 -0.370 1.00 0.00 C ATOM 1996 O ILE A 126 9.185 -2.617 0.477 1.00 0.00 O ATOM 1997 CB ILE A 126 6.310 -1.347 0.511 1.00 0.00 C ATOM 1998 CG1 ILE A 126 4.803 -1.548 0.345 1.00 0.00 C ATOM 1999 CG2 ILE A 126 6.652 0.130 0.325 1.00 0.00 C ATOM 2000 CD1 ILE A 126 4.279 -2.370 1.521 1.00 0.00 C ATOM 2001 H ILE A 126 6.514 -3.888 0.683 1.00 0.00 H ATOM 2002 HA ILE A 126 6.739 -1.906 -1.513 1.00 0.00 H ATOM 2003 HB ILE A 126 6.606 -1.661 1.501 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 4.312 -0.587 0.324 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.608 -2.075 -0.578 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 5.834 0.628 -0.175 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 7.547 0.218 -0.273 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 6.815 0.585 1.290 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.479 -3.013 1.185 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 3.910 -1.706 2.287 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 5.081 -2.972 1.920 1.00 0.00 H ATOM 2012 N LYS A 127 9.149 -1.152 -1.168 1.00 0.00 N ATOM 2013 CA LYS A 127 10.616 -0.911 -1.039 1.00 0.00 C ATOM 2014 C LYS A 127 10.835 0.337 -0.185 1.00 0.00 C ATOM 2015 O LYS A 127 10.674 1.450 -0.643 1.00 0.00 O ATOM 2016 CB LYS A 127 11.121 -0.671 -2.464 1.00 0.00 C ATOM 2017 CG LYS A 127 12.446 -1.406 -2.674 1.00 0.00 C ATOM 2018 CD LYS A 127 13.359 -0.561 -3.564 1.00 0.00 C ATOM 2019 CE LYS A 127 13.790 0.697 -2.806 1.00 0.00 C ATOM 2020 NZ LYS A 127 15.195 0.434 -2.388 1.00 0.00 N ATOM 2021 H LYS A 127 8.622 -0.652 -1.837 1.00 0.00 H ATOM 2022 HA LYS A 127 11.109 -1.766 -0.604 1.00 0.00 H ATOM 2023 1HB LYS A 127 10.390 -1.031 -3.172 1.00 0.00 H ATOM 2024 2HB LYS A 127 11.278 0.385 -2.612 1.00 0.00 H ATOM 2025 1HG LYS A 127 12.923 -1.568 -1.718 1.00 0.00 H ATOM 2026 2HG LYS A 127 12.259 -2.357 -3.152 1.00 0.00 H ATOM 2027 1HD LYS A 127 14.233 -1.136 -3.834 1.00 0.00 H ATOM 2028 2HD LYS A 127 12.827 -0.275 -4.458 1.00 0.00 H ATOM 2029 1HE LYS A 127 13.744 1.560 -3.457 1.00 0.00 H ATOM 2030 2HE LYS A 127 13.168 0.845 -1.938 1.00 0.00 H ATOM 2031 1HZ LYS A 127 15.389 0.925 -1.492 1.00 0.00 H ATOM 2032 2HZ LYS A 127 15.845 0.782 -3.122 1.00 0.00 H ATOM 2033 3HZ LYS A 127 15.333 -0.587 -2.257 1.00 0.00 H ATOM 2034 N VAL A 128 11.183 0.163 1.059 1.00 0.00 N ATOM 2035 CA VAL A 128 11.388 1.348 1.939 1.00 0.00 C ATOM 2036 C VAL A 128 12.834 1.841 1.865 1.00 0.00 C ATOM 2037 O VAL A 128 13.764 1.066 1.754 1.00 0.00 O ATOM 2038 CB VAL A 128 11.065 0.862 3.353 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.566 0.586 3.466 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.842 -0.423 3.649 1.00 0.00 C ATOM 2041 H VAL A 128 11.295 -0.743 1.416 1.00 0.00 H ATOM 2042 HA VAL A 128 10.708 2.138 1.659 1.00 0.00 H ATOM 2043 HB VAL A 128 11.343 1.625 4.067 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.263 0.661 4.500 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 9.357 -0.407 3.101 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.023 1.310 2.877 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.157 -1.257 3.691 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 12.351 -0.327 4.597 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 12.568 -0.593 2.867 1.00 0.00 H ATOM 2050 N LYS A 129 13.026 3.128 1.930 1.00 0.00 N ATOM 2051 CA LYS A 129 14.404 3.685 1.871 1.00 0.00 C ATOM 2052 C LYS A 129 14.416 5.097 2.467 1.00 0.00 C ATOM 2053 O LYS A 129 13.386 5.679 2.738 1.00 0.00 O ATOM 2054 CB LYS A 129 14.757 3.705 0.380 1.00 0.00 C ATOM 2055 CG LYS A 129 15.815 4.776 0.105 1.00 0.00 C ATOM 2056 CD LYS A 129 16.158 4.785 -1.386 1.00 0.00 C ATOM 2057 CE LYS A 129 15.929 6.189 -1.952 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.005 5.995 -3.106 1.00 0.00 N ATOM 2059 H LYS A 129 12.261 3.732 2.022 1.00 0.00 H ATOM 2060 HA LYS A 129 15.090 3.046 2.404 1.00 0.00 H ATOM 2061 1HB LYS A 129 15.143 2.739 0.091 1.00 0.00 H ATOM 2062 2HB LYS A 129 13.872 3.924 -0.191 1.00 0.00 H ATOM 2063 1HG LYS A 129 15.425 5.742 0.392 1.00 0.00 H ATOM 2064 2HG LYS A 129 16.703 4.560 0.677 1.00 0.00 H ATOM 2065 1HD LYS A 129 17.194 4.507 -1.517 1.00 0.00 H ATOM 2066 2HD LYS A 129 15.526 4.082 -1.906 1.00 0.00 H ATOM 2067 1HE LYS A 129 15.473 6.824 -1.205 1.00 0.00 H ATOM 2068 2HE LYS A 129 16.860 6.615 -2.291 1.00 0.00 H ATOM 2069 1HZ LYS A 129 14.078 5.677 -2.759 1.00 0.00 H ATOM 2070 2HZ LYS A 129 15.401 5.279 -3.749 1.00 0.00 H ATOM 2071 3HZ LYS A 129 14.892 6.894 -3.614 1.00 0.00 H ATOM 2072 N MET A 130 15.579 5.643 2.677 1.00 0.00 N ATOM 2073 CA MET A 130 15.672 7.015 3.263 1.00 0.00 C ATOM 2074 C MET A 130 16.117 8.034 2.209 1.00 0.00 C ATOM 2075 O MET A 130 17.294 8.239 1.988 1.00 0.00 O ATOM 2076 CB MET A 130 16.722 6.901 4.368 1.00 0.00 C ATOM 2077 CG MET A 130 16.102 6.232 5.596 1.00 0.00 C ATOM 2078 SD MET A 130 15.732 7.489 6.846 1.00 0.00 S ATOM 2079 CE MET A 130 13.972 7.109 7.027 1.00 0.00 C ATOM 2080 H MET A 130 16.394 5.147 2.454 1.00 0.00 H ATOM 2081 HA MET A 130 14.727 7.310 3.690 1.00 0.00 H ATOM 2082 1HB MET A 130 17.553 6.308 4.014 1.00 0.00 H ATOM 2083 2HB MET A 130 17.071 7.887 4.635 1.00 0.00 H ATOM 2084 1HG MET A 130 15.189 5.730 5.312 1.00 0.00 H ATOM 2085 2HG MET A 130 16.796 5.513 6.004 1.00 0.00 H ATOM 2086 1HE MET A 130 13.544 7.744 7.790 1.00 0.00 H ATOM 2087 2HE MET A 130 13.853 6.074 7.312 1.00 0.00 H ATOM 2088 3HE MET A 130 13.472 7.279 6.085 1.00 0.00 H ATOM 2089 N TYR A 131 15.184 8.690 1.571 1.00 0.00 N ATOM 2090 CA TYR A 131 15.558 9.714 0.552 1.00 0.00 C ATOM 2091 C TYR A 131 16.627 10.633 1.150 1.00 0.00 C ATOM 2092 O TYR A 131 17.751 10.685 0.691 1.00 0.00 O ATOM 2093 CB TYR A 131 14.257 10.477 0.281 1.00 0.00 C ATOM 2094 CG TYR A 131 14.492 11.568 -0.728 1.00 0.00 C ATOM 2095 CD1 TYR A 131 13.916 11.482 -1.999 1.00 0.00 C ATOM 2096 CD2 TYR A 131 15.269 12.676 -0.390 1.00 0.00 C ATOM 2097 CE1 TYR A 131 14.120 12.498 -2.927 1.00 0.00 C ATOM 2098 CE2 TYR A 131 15.477 13.698 -1.323 1.00 0.00 C ATOM 2099 CZ TYR A 131 14.901 13.609 -2.595 1.00 0.00 C ATOM 2100 OH TYR A 131 15.102 14.616 -3.517 1.00 0.00 O ATOM 2101 H TYR A 131 14.240 8.523 1.776 1.00 0.00 H ATOM 2102 HA TYR A 131 15.915 9.244 -0.350 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.515 9.795 -0.103 1.00 0.00 H ATOM 2104 2HB TYR A 131 13.901 10.914 1.202 1.00 0.00 H ATOM 2105 HD1 TYR A 131 13.315 10.627 -2.266 1.00 0.00 H ATOM 2106 HD2 TYR A 131 15.708 12.743 0.590 1.00 0.00 H ATOM 2107 HE1 TYR A 131 13.667 12.424 -3.900 1.00 0.00 H ATOM 2108 HE2 TYR A 131 16.079 14.552 -1.061 1.00 0.00 H ATOM 2109 HH TYR A 131 14.660 14.365 -4.331 1.00 0.00 H ATOM 2110 N ASN A 132 16.282 11.331 2.195 1.00 0.00 N ATOM 2111 CA ASN A 132 17.264 12.226 2.873 1.00 0.00 C ATOM 2112 C ASN A 132 16.967 12.220 4.374 1.00 0.00 C ATOM 2113 O ASN A 132 17.225 13.173 5.082 1.00 0.00 O ATOM 2114 CB ASN A 132 17.044 13.618 2.277 1.00 0.00 C ATOM 2115 CG ASN A 132 18.027 14.592 2.850 1.00 0.00 C ATOM 2116 OD1 ASN A 132 18.782 14.281 3.749 1.00 0.00 O ATOM 2117 ND2 ASN A 132 18.038 15.776 2.352 1.00 0.00 N ATOM 2118 H ASN A 132 15.375 11.248 2.556 1.00 0.00 H ATOM 2119 HA ASN A 132 18.273 11.892 2.684 1.00 0.00 H ATOM 2120 1HB ASN A 132 17.187 13.595 1.214 1.00 0.00 H ATOM 2121 2HB ASN A 132 16.054 13.967 2.499 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 17.424 16.012 1.627 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 18.643 16.421 2.693 1.00 0.00 H ATOM 2124 N GLY A 133 16.409 11.140 4.855 1.00 0.00 N ATOM 2125 CA GLY A 133 16.072 11.042 6.302 1.00 0.00 C ATOM 2126 C GLY A 133 14.641 10.516 6.447 1.00 0.00 C ATOM 2127 O GLY A 133 14.258 10.001 7.479 1.00 0.00 O ATOM 2128 H GLY A 133 16.206 10.390 4.258 1.00 0.00 H ATOM 2129 1HA GLY A 133 16.759 10.363 6.788 1.00 0.00 H ATOM 2130 2HA GLY A 133 16.142 12.017 6.758 1.00 0.00 H ATOM 2131 N LYS A 134 13.845 10.654 5.419 1.00 0.00 N ATOM 2132 CA LYS A 134 12.445 10.186 5.478 1.00 0.00 C ATOM 2133 C LYS A 134 12.304 8.825 4.799 1.00 0.00 C ATOM 2134 O LYS A 134 13.066 8.478 3.922 1.00 0.00 O ATOM 2135 CB LYS A 134 11.701 11.256 4.700 1.00 0.00 C ATOM 2136 CG LYS A 134 11.400 12.447 5.609 1.00 0.00 C ATOM 2137 CD LYS A 134 12.558 12.692 6.584 1.00 0.00 C ATOM 2138 CE LYS A 134 12.172 13.797 7.565 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.604 15.063 6.908 1.00 0.00 N ATOM 2140 H LYS A 134 14.161 11.081 4.603 1.00 0.00 H ATOM 2141 HA LYS A 134 12.091 10.151 6.495 1.00 0.00 H ATOM 2142 1HB LYS A 134 12.314 11.584 3.873 1.00 0.00 H ATOM 2143 2HB LYS A 134 10.785 10.849 4.324 1.00 0.00 H ATOM 2144 1HG LYS A 134 11.264 13.324 5.000 1.00 0.00 H ATOM 2145 2HG LYS A 134 10.499 12.249 6.168 1.00 0.00 H ATOM 2146 1HD LYS A 134 12.768 11.784 7.132 1.00 0.00 H ATOM 2147 2HD LYS A 134 13.436 12.993 6.033 1.00 0.00 H ATOM 2148 1HE LYS A 134 11.101 13.799 7.723 1.00 0.00 H ATOM 2149 2HE LYS A 134 12.693 13.668 8.500 1.00 0.00 H ATOM 2150 1HZ LYS A 134 11.978 15.269 6.104 1.00 0.00 H ATOM 2151 2HZ LYS A 134 13.583 14.960 6.571 1.00 0.00 H ATOM 2152 3HZ LYS A 134 12.554 15.845 7.592 1.00 0.00 H ATOM 2153 N LEU A 135 11.343 8.049 5.205 1.00 0.00 N ATOM 2154 CA LEU A 135 11.165 6.701 4.594 1.00 0.00 C ATOM 2155 C LEU A 135 10.413 6.781 3.260 1.00 0.00 C ATOM 2156 O LEU A 135 9.229 7.052 3.219 1.00 0.00 O ATOM 2157 CB LEU A 135 10.345 5.918 5.616 1.00 0.00 C ATOM 2158 CG LEU A 135 10.425 4.424 5.297 1.00 0.00 C ATOM 2159 CD1 LEU A 135 9.755 4.150 3.950 1.00 0.00 C ATOM 2160 CD2 LEU A 135 11.894 3.999 5.228 1.00 0.00 C ATOM 2161 H LEU A 135 10.743 8.348 5.923 1.00 0.00 H ATOM 2162 HA LEU A 135 12.122 6.224 4.454 1.00 0.00 H ATOM 2163 1HB LEU A 135 10.737 6.099 6.606 1.00 0.00 H ATOM 2164 2HB LEU A 135 9.315 6.238 5.571 1.00 0.00 H ATOM 2165 HG LEU A 135 9.921 3.863 6.068 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 9.381 3.137 3.933 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 10.475 4.283 3.157 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 8.936 4.839 3.811 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 12.284 4.211 4.244 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 11.971 2.942 5.426 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 12.461 4.546 5.967 1.00 0.00 H ATOM 2172 N ASN A 136 11.085 6.511 2.173 1.00 0.00 N ATOM 2173 CA ASN A 136 10.403 6.533 0.846 1.00 0.00 C ATOM 2174 C ASN A 136 9.888 5.124 0.539 1.00 0.00 C ATOM 2175 O ASN A 136 10.653 4.222 0.261 1.00 0.00 O ATOM 2176 CB ASN A 136 11.482 6.951 -0.155 1.00 0.00 C ATOM 2177 CG ASN A 136 10.894 6.961 -1.568 1.00 0.00 C ATOM 2178 OD1 ASN A 136 9.996 7.725 -1.859 1.00 0.00 O ATOM 2179 ND2 ASN A 136 11.367 6.138 -2.464 1.00 0.00 N ATOM 2180 H ASN A 136 12.033 6.271 2.232 1.00 0.00 H ATOM 2181 HA ASN A 136 9.593 7.245 0.846 1.00 0.00 H ATOM 2182 1HB ASN A 136 11.839 7.941 0.093 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.303 6.253 -0.114 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 12.091 5.522 -2.229 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 10.998 6.138 -3.371 1.00 0.00 H ATOM 2186 N ALA A 137 8.604 4.917 0.627 1.00 0.00 N ATOM 2187 CA ALA A 137 8.053 3.553 0.383 1.00 0.00 C ATOM 2188 C ALA A 137 7.402 3.433 -1.001 1.00 0.00 C ATOM 2189 O ALA A 137 6.628 4.274 -1.416 1.00 0.00 O ATOM 2190 CB ALA A 137 7.004 3.365 1.479 1.00 0.00 C ATOM 2191 H ALA A 137 8.004 5.650 0.881 1.00 0.00 H ATOM 2192 HA ALA A 137 8.829 2.813 0.495 1.00 0.00 H ATOM 2193 1HB ALA A 137 7.489 3.367 2.444 1.00 0.00 H ATOM 2194 2HB ALA A 137 6.493 2.427 1.332 1.00 0.00 H ATOM 2195 3HB ALA A 137 6.290 4.174 1.434 1.00 0.00 H ATOM 2196 N ILE A 138 7.697 2.368 -1.698 1.00 0.00 N ATOM 2197 CA ILE A 138 7.088 2.143 -3.046 1.00 0.00 C ATOM 2198 C ILE A 138 6.450 0.749 -3.076 1.00 0.00 C ATOM 2199 O ILE A 138 6.677 -0.046 -2.199 1.00 0.00 O ATOM 2200 CB ILE A 138 8.242 2.212 -4.048 1.00 0.00 C ATOM 2201 CG1 ILE A 138 9.470 1.509 -3.481 1.00 0.00 C ATOM 2202 CG2 ILE A 138 8.593 3.673 -4.348 1.00 0.00 C ATOM 2203 CD1 ILE A 138 10.614 1.582 -4.500 1.00 0.00 C ATOM 2204 H ILE A 138 8.310 1.700 -1.324 1.00 0.00 H ATOM 2205 HA ILE A 138 6.354 2.903 -3.264 1.00 0.00 H ATOM 2206 HB ILE A 138 7.944 1.717 -4.957 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 9.770 1.991 -2.563 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.230 0.474 -3.285 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 8.110 4.316 -3.627 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 8.257 3.926 -5.338 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 9.664 3.806 -4.289 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 11.462 2.080 -4.055 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 10.289 2.135 -5.371 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 10.898 0.582 -4.795 1.00 0.00 H ATOM 2215 N VAL A 139 5.666 0.436 -4.073 1.00 0.00 N ATOM 2216 CA VAL A 139 5.039 -0.929 -4.119 1.00 0.00 C ATOM 2217 C VAL A 139 5.608 -1.738 -5.285 1.00 0.00 C ATOM 2218 O VAL A 139 5.948 -1.203 -6.321 1.00 0.00 O ATOM 2219 CB VAL A 139 3.522 -0.729 -4.301 1.00 0.00 C ATOM 2220 CG1 VAL A 139 2.815 -1.002 -2.973 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.204 0.700 -4.756 1.00 0.00 C ATOM 2222 H VAL A 139 5.496 1.083 -4.786 1.00 0.00 H ATOM 2223 HA VAL A 139 5.225 -1.453 -3.195 1.00 0.00 H ATOM 2224 HB VAL A 139 3.162 -1.430 -5.042 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 2.439 -2.015 -2.967 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 1.992 -0.313 -2.856 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 3.514 -0.872 -2.160 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 2.134 0.823 -4.834 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 3.658 0.878 -5.717 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 3.596 1.402 -4.035 1.00 0.00 H ATOM 2231 N ARG A 140 5.718 -3.029 -5.116 1.00 0.00 N ATOM 2232 CA ARG A 140 6.270 -3.879 -6.209 1.00 0.00 C ATOM 2233 C ARG A 140 5.279 -4.984 -6.589 1.00 0.00 C ATOM 2234 O ARG A 140 5.377 -5.572 -7.648 1.00 0.00 O ATOM 2235 CB ARG A 140 7.547 -4.489 -5.633 1.00 0.00 C ATOM 2236 CG ARG A 140 8.132 -5.486 -6.637 1.00 0.00 C ATOM 2237 CD ARG A 140 9.583 -5.111 -6.943 1.00 0.00 C ATOM 2238 NE ARG A 140 10.126 -6.266 -7.712 1.00 0.00 N ATOM 2239 CZ ARG A 140 9.566 -6.626 -8.834 1.00 0.00 C ATOM 2240 NH1 ARG A 140 8.883 -5.760 -9.530 1.00 0.00 N ATOM 2241 NH2 ARG A 140 9.689 -7.853 -9.262 1.00 0.00 N ATOM 2242 H ARG A 140 5.441 -3.438 -4.269 1.00 0.00 H ATOM 2243 HA ARG A 140 6.508 -3.277 -7.070 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.266 -3.705 -5.443 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.318 -5.002 -4.711 1.00 0.00 H ATOM 2246 1HG ARG A 140 8.097 -6.481 -6.216 1.00 0.00 H ATOM 2247 2HG ARG A 140 7.555 -5.460 -7.549 1.00 0.00 H ATOM 2248 1HD ARG A 140 9.617 -4.209 -7.540 1.00 0.00 H ATOM 2249 2HD ARG A 140 10.140 -4.981 -6.029 1.00 0.00 H ATOM 2250 HE ARG A 140 10.905 -6.756 -7.374 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 8.789 -4.819 -9.203 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 8.456 -6.035 -10.390 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 10.213 -8.517 -8.729 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 9.259 -8.127 -10.122 1.00 0.00 H ATOM 2255 N GLU A 141 4.330 -5.283 -5.739 1.00 0.00 N ATOM 2256 CA GLU A 141 3.358 -6.362 -6.085 1.00 0.00 C ATOM 2257 C GLU A 141 1.949 -5.981 -5.627 1.00 0.00 C ATOM 2258 O GLU A 141 1.111 -6.828 -5.396 1.00 0.00 O ATOM 2259 CB GLU A 141 3.872 -7.598 -5.344 1.00 0.00 C ATOM 2260 CG GLU A 141 3.347 -7.617 -3.907 1.00 0.00 C ATOM 2261 CD GLU A 141 2.144 -8.559 -3.811 1.00 0.00 C ATOM 2262 OE1 GLU A 141 1.207 -8.222 -3.106 1.00 0.00 O ATOM 2263 OE2 GLU A 141 2.181 -9.602 -4.444 1.00 0.00 O ATOM 2264 H GLU A 141 4.260 -4.808 -4.878 1.00 0.00 H ATOM 2265 HA GLU A 141 3.367 -6.544 -7.148 1.00 0.00 H ATOM 2266 1HB GLU A 141 3.539 -8.484 -5.859 1.00 0.00 H ATOM 2267 2HB GLU A 141 4.948 -7.573 -5.327 1.00 0.00 H ATOM 2268 1HG GLU A 141 4.128 -7.959 -3.243 1.00 0.00 H ATOM 2269 2HG GLU A 141 3.045 -6.621 -3.628 1.00 0.00 H ATOM 2270 N CYS A 142 1.698 -4.709 -5.496 1.00 0.00 N ATOM 2271 CA CYS A 142 0.349 -4.235 -5.052 1.00 0.00 C ATOM 2272 C CYS A 142 -0.750 -5.149 -5.606 1.00 0.00 C ATOM 2273 O CYS A 142 -1.000 -5.185 -6.795 1.00 0.00 O ATOM 2274 CB CYS A 142 0.217 -2.827 -5.633 1.00 0.00 C ATOM 2275 SG CYS A 142 0.552 -2.875 -7.411 1.00 0.00 S ATOM 2276 H CYS A 142 2.404 -4.061 -5.687 1.00 0.00 H ATOM 2277 HA CYS A 142 0.298 -4.195 -3.978 1.00 0.00 H ATOM 2278 1HB CYS A 142 -0.783 -2.458 -5.464 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.929 -2.172 -5.151 1.00 0.00 H ATOM 2280 HG CYS A 142 1.500 -2.795 -7.537 1.00 0.00 H ATOM 2281 N GLU A 143 -1.395 -5.901 -4.754 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.463 -6.823 -5.231 1.00 0.00 C ATOM 2283 C GLU A 143 -3.743 -6.628 -4.406 1.00 0.00 C ATOM 2284 O GLU A 143 -3.701 -6.596 -3.192 1.00 0.00 O ATOM 2285 CB GLU A 143 -1.863 -8.228 -5.026 1.00 0.00 C ATOM 2286 CG GLU A 143 -2.810 -9.119 -4.211 1.00 0.00 C ATOM 2287 CD GLU A 143 -2.339 -10.573 -4.278 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -3.160 -11.427 -4.567 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -1.167 -10.807 -4.039 1.00 0.00 O ATOM 2290 H GLU A 143 -1.171 -5.867 -3.801 1.00 0.00 H ATOM 2291 HA GLU A 143 -2.660 -6.657 -6.278 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.686 -8.684 -5.988 1.00 0.00 H ATOM 2293 2HB GLU A 143 -0.925 -8.136 -4.496 1.00 0.00 H ATOM 2294 1HG GLU A 143 -2.813 -8.788 -3.183 1.00 0.00 H ATOM 2295 2HG GLU A 143 -3.808 -9.047 -4.615 1.00 0.00 H ATOM 2296 N PRO A 144 -4.844 -6.534 -5.099 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.153 -6.371 -4.424 1.00 0.00 C ATOM 2298 C PRO A 144 -6.563 -7.696 -3.781 1.00 0.00 C ATOM 2299 O PRO A 144 -6.246 -8.758 -4.279 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.100 -5.999 -5.560 1.00 0.00 C ATOM 2301 CG PRO A 144 -6.463 -6.558 -6.793 1.00 0.00 C ATOM 2302 CD PRO A 144 -4.974 -6.571 -6.559 1.00 0.00 C ATOM 2303 HA PRO A 144 -6.113 -5.579 -3.692 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.071 -6.449 -5.398 1.00 0.00 H ATOM 2305 2HB PRO A 144 -7.188 -4.928 -5.640 1.00 0.00 H ATOM 2306 1HG PRO A 144 -6.820 -7.564 -6.967 1.00 0.00 H ATOM 2307 2HG PRO A 144 -6.692 -5.933 -7.643 1.00 0.00 H ATOM 2308 1HD PRO A 144 -4.538 -7.477 -6.959 1.00 0.00 H ATOM 2309 2HD PRO A 144 -4.513 -5.700 -6.996 1.00 0.00 H ATOM 2310 N VAL A 145 -7.255 -7.650 -2.680 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.663 -8.921 -2.017 1.00 0.00 C ATOM 2312 C VAL A 145 -9.050 -8.785 -1.383 1.00 0.00 C ATOM 2313 O VAL A 145 -9.206 -8.160 -0.354 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.600 -9.161 -0.943 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -7.113 -10.188 0.069 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.325 -9.693 -1.601 1.00 0.00 C ATOM 2317 H VAL A 145 -7.497 -6.785 -2.288 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.653 -9.732 -2.727 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.386 -8.232 -0.437 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -6.289 -10.793 0.417 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -7.851 -10.820 -0.402 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -7.560 -9.674 0.907 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -4.635 -10.019 -0.837 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -4.870 -8.911 -2.189 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -5.572 -10.527 -2.242 1.00 0.00 H ATOM 2326 N PRO A 146 -10.011 -9.395 -2.022 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.406 -9.363 -1.516 1.00 0.00 C ATOM 2328 C PRO A 146 -11.527 -10.238 -0.264 1.00 0.00 C ATOM 2329 O PRO A 146 -10.552 -10.521 0.403 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.217 -9.946 -2.671 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.248 -10.794 -3.432 1.00 0.00 C ATOM 2332 CD PRO A 146 -9.892 -10.162 -3.268 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.718 -8.352 -1.312 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.032 -10.548 -2.292 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.592 -9.158 -3.304 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.242 -11.798 -3.028 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.514 -10.817 -4.477 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.127 -10.921 -3.178 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.678 -9.499 -4.093 1.00 0.00 H ATOM 2340 N HIS A 147 -12.716 -10.670 0.062 1.00 0.00 N ATOM 2341 CA HIS A 147 -12.889 -11.527 1.272 1.00 0.00 C ATOM 2342 C HIS A 147 -12.961 -13.002 0.872 1.00 0.00 C ATOM 2343 O HIS A 147 -12.478 -13.868 1.572 1.00 0.00 O ATOM 2344 CB HIS A 147 -14.209 -11.074 1.899 1.00 0.00 C ATOM 2345 CG HIS A 147 -14.124 -11.219 3.393 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -14.248 -12.447 4.025 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.921 -10.302 4.395 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -14.121 -12.237 5.347 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -13.920 -10.948 5.628 1.00 0.00 N ATOM 2350 H HIS A 147 -13.492 -10.433 -0.487 1.00 0.00 H ATOM 2351 HA HIS A 147 -12.079 -11.365 1.965 1.00 0.00 H ATOM 2352 1HB HIS A 147 -14.392 -10.040 1.647 1.00 0.00 H ATOM 2353 2HB HIS A 147 -15.015 -11.686 1.524 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -14.399 -13.310 3.586 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -13.781 -9.241 4.247 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -14.175 -13.018 6.092 1.00 0.00 H ATOM 2357 N SER A 148 -13.556 -13.296 -0.250 1.00 0.00 N ATOM 2358 CA SER A 148 -13.649 -14.717 -0.687 1.00 0.00 C ATOM 2359 C SER A 148 -12.246 -15.302 -0.871 1.00 0.00 C ATOM 2360 O SER A 148 -12.055 -16.501 -0.855 1.00 0.00 O ATOM 2361 CB SER A 148 -14.394 -14.673 -2.020 1.00 0.00 C ATOM 2362 OG SER A 148 -15.793 -14.720 -1.777 1.00 0.00 O ATOM 2363 H SER A 148 -13.938 -12.584 -0.806 1.00 0.00 H ATOM 2364 HA SER A 148 -14.209 -15.296 0.029 1.00 0.00 H ATOM 2365 1HB SER A 148 -14.155 -13.760 -2.540 1.00 0.00 H ATOM 2366 2HB SER A 148 -14.093 -15.518 -2.627 1.00 0.00 H ATOM 2367 HG SER A 148 -16.181 -13.909 -2.114 1.00 0.00 H ATOM 2368 N GLN A 149 -11.263 -14.461 -1.043 1.00 0.00 N ATOM 2369 CA GLN A 149 -9.873 -14.966 -1.227 1.00 0.00 C ATOM 2370 C GLN A 149 -8.913 -14.219 -0.297 1.00 0.00 C ATOM 2371 O GLN A 149 -8.212 -13.316 -0.710 1.00 0.00 O ATOM 2372 CB GLN A 149 -9.537 -14.671 -2.689 1.00 0.00 C ATOM 2373 CG GLN A 149 -10.594 -15.309 -3.595 1.00 0.00 C ATOM 2374 CD GLN A 149 -11.216 -14.235 -4.487 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -12.174 -13.590 -4.105 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -10.711 -14.010 -5.670 1.00 0.00 N ATOM 2377 H GLN A 149 -11.439 -13.496 -1.053 1.00 0.00 H ATOM 2378 HA GLN A 149 -9.828 -16.027 -1.044 1.00 0.00 H ATOM 2379 1HB GLN A 149 -9.525 -13.602 -2.847 1.00 0.00 H ATOM 2380 2HB GLN A 149 -8.567 -15.081 -2.926 1.00 0.00 H ATOM 2381 1HG GLN A 149 -10.130 -16.066 -4.210 1.00 0.00 H ATOM 2382 2HG GLN A 149 -11.363 -15.759 -2.987 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -9.939 -14.528 -5.979 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -11.105 -13.325 -6.249 1.00 0.00 H ATOM 2385 N ILE A 150 -8.875 -14.587 0.954 1.00 0.00 N ATOM 2386 CA ILE A 150 -7.960 -13.896 1.903 1.00 0.00 C ATOM 2387 C ILE A 150 -7.126 -14.918 2.676 1.00 0.00 C ATOM 2388 O ILE A 150 -5.931 -14.764 2.840 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.877 -13.122 2.852 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -8.066 -12.657 4.059 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -10.028 -14.012 3.329 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -8.412 -11.201 4.381 1.00 0.00 C ATOM 2393 H ILE A 150 -9.445 -15.316 1.269 1.00 0.00 H ATOM 2394 HA ILE A 150 -7.318 -13.210 1.375 1.00 0.00 H ATOM 2395 HB ILE A 150 -9.278 -12.269 2.338 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -8.299 -13.282 4.908 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -7.013 -12.734 3.834 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -10.732 -13.415 3.890 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -9.641 -14.796 3.961 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -10.527 -14.447 2.477 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -9.219 -11.173 5.099 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -8.716 -10.695 3.478 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -7.544 -10.708 4.795 1.00 0.00 H ATOM 2404 N SER A 151 -7.744 -15.959 3.153 1.00 0.00 N ATOM 2405 CA SER A 151 -6.982 -16.989 3.917 1.00 0.00 C ATOM 2406 C SER A 151 -6.184 -17.878 2.961 1.00 0.00 C ATOM 2407 O SER A 151 -5.492 -18.788 3.374 1.00 0.00 O ATOM 2408 CB SER A 151 -8.043 -17.805 4.655 1.00 0.00 C ATOM 2409 OG SER A 151 -7.406 -18.838 5.397 1.00 0.00 O ATOM 2410 H SER A 151 -8.706 -16.062 3.010 1.00 0.00 H ATOM 2411 HA SER A 151 -6.321 -16.515 4.624 1.00 0.00 H ATOM 2412 1HB SER A 151 -8.584 -17.166 5.332 1.00 0.00 H ATOM 2413 2HB SER A 151 -8.731 -18.232 3.938 1.00 0.00 H ATOM 2414 HG SER A 151 -6.803 -19.297 4.809 1.00 0.00 H ATOM 2415 N SER A 152 -6.262 -17.610 1.688 1.00 0.00 N ATOM 2416 CA SER A 152 -5.495 -18.423 0.704 1.00 0.00 C ATOM 2417 C SER A 152 -4.373 -17.561 0.141 1.00 0.00 C ATOM 2418 O SER A 152 -3.253 -17.995 -0.040 1.00 0.00 O ATOM 2419 CB SER A 152 -6.499 -18.780 -0.389 1.00 0.00 C ATOM 2420 OG SER A 152 -7.183 -17.603 -0.800 1.00 0.00 O ATOM 2421 H SER A 152 -6.813 -16.860 1.376 1.00 0.00 H ATOM 2422 HA SER A 152 -5.101 -19.315 1.164 1.00 0.00 H ATOM 2423 1HB SER A 152 -5.982 -19.202 -1.234 1.00 0.00 H ATOM 2424 2HB SER A 152 -7.205 -19.500 -0.003 1.00 0.00 H ATOM 2425 HG SER A 152 -8.104 -17.831 -0.947 1.00 0.00 H ATOM 2426 N ILE A 153 -4.683 -16.327 -0.120 1.00 0.00 N ATOM 2427 CA ILE A 153 -3.668 -15.384 -0.654 1.00 0.00 C ATOM 2428 C ILE A 153 -2.748 -14.932 0.474 1.00 0.00 C ATOM 2429 O ILE A 153 -1.565 -14.728 0.290 1.00 0.00 O ATOM 2430 CB ILE A 153 -4.491 -14.208 -1.163 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -5.375 -14.683 -2.311 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -3.562 -13.091 -1.645 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -6.057 -13.485 -2.971 1.00 0.00 C ATOM 2434 H ILE A 153 -5.596 -16.013 0.051 1.00 0.00 H ATOM 2435 HA ILE A 153 -3.108 -15.829 -1.460 1.00 0.00 H ATOM 2436 HB ILE A 153 -5.115 -13.838 -0.360 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -4.768 -15.203 -3.037 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -6.125 -15.354 -1.923 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -4.142 -12.332 -2.148 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -2.833 -13.500 -2.328 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -3.056 -12.655 -0.796 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -6.411 -12.807 -2.209 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -6.893 -13.827 -3.565 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -5.349 -12.973 -3.608 1.00 0.00 H ATOM 2445 N ALA A 154 -3.294 -14.768 1.645 1.00 0.00 N ATOM 2446 CA ALA A 154 -2.464 -14.321 2.798 1.00 0.00 C ATOM 2447 C ALA A 154 -1.900 -15.527 3.554 1.00 0.00 C ATOM 2448 O ALA A 154 -2.628 -16.390 4.003 1.00 0.00 O ATOM 2449 CB ALA A 154 -3.420 -13.525 3.685 1.00 0.00 C ATOM 2450 H ALA A 154 -4.256 -14.937 1.764 1.00 0.00 H ATOM 2451 HA ALA A 154 -1.664 -13.683 2.458 1.00 0.00 H ATOM 2452 1HB ALA A 154 -3.606 -14.072 4.597 1.00 0.00 H ATOM 2453 2HB ALA A 154 -4.352 -13.370 3.161 1.00 0.00 H ATOM 2454 3HB ALA A 154 -2.978 -12.568 3.921 1.00 0.00 H ATOM 2455 N SER A 155 -0.604 -15.587 3.702 1.00 0.00 N ATOM 2456 CA SER A 155 0.017 -16.729 4.434 1.00 0.00 C ATOM 2457 C SER A 155 -0.596 -16.839 5.836 1.00 0.00 C ATOM 2458 O SER A 155 -1.542 -16.142 6.146 1.00 0.00 O ATOM 2459 CB SER A 155 1.506 -16.380 4.517 1.00 0.00 C ATOM 2460 OG SER A 155 1.773 -15.239 3.708 1.00 0.00 O ATOM 2461 H SER A 155 -0.038 -14.876 3.335 1.00 0.00 H ATOM 2462 HA SER A 155 -0.118 -17.648 3.887 1.00 0.00 H ATOM 2463 1HB SER A 155 1.771 -16.161 5.537 1.00 0.00 H ATOM 2464 2HB SER A 155 2.091 -17.222 4.171 1.00 0.00 H ATOM 2465 HG SER A 155 2.058 -14.526 4.285 1.00 0.00 H ATOM 2466 N PRO A 156 -0.043 -17.707 6.644 1.00 0.00 N ATOM 2467 CA PRO A 156 -0.563 -17.886 8.019 1.00 0.00 C ATOM 2468 C PRO A 156 -0.166 -16.689 8.884 1.00 0.00 C ATOM 2469 O PRO A 156 0.633 -15.865 8.486 1.00 0.00 O ATOM 2470 CB PRO A 156 0.113 -19.165 8.501 1.00 0.00 C ATOM 2471 CG PRO A 156 1.360 -19.279 7.684 1.00 0.00 C ATOM 2472 CD PRO A 156 1.099 -18.590 6.367 1.00 0.00 C ATOM 2473 HA PRO A 156 -1.633 -18.013 8.010 1.00 0.00 H ATOM 2474 1HB PRO A 156 0.355 -19.086 9.553 1.00 0.00 H ATOM 2475 2HB PRO A 156 -0.524 -20.017 8.324 1.00 0.00 H ATOM 2476 1HG PRO A 156 2.181 -18.799 8.199 1.00 0.00 H ATOM 2477 2HG PRO A 156 1.590 -20.319 7.510 1.00 0.00 H ATOM 2478 1HD PRO A 156 1.965 -18.016 6.072 1.00 0.00 H ATOM 2479 2HD PRO A 156 0.840 -19.309 5.605 1.00 0.00 H ATOM 2480 N SER A 157 -0.722 -16.576 10.057 1.00 0.00 N ATOM 2481 CA SER A 157 -0.377 -15.420 10.933 1.00 0.00 C ATOM 2482 C SER A 157 -0.920 -14.128 10.320 1.00 0.00 C ATOM 2483 O SER A 157 -1.707 -13.425 10.922 1.00 0.00 O ATOM 2484 CB SER A 157 1.152 -15.392 10.984 1.00 0.00 C ATOM 2485 OG SER A 157 1.631 -14.371 10.119 1.00 0.00 O ATOM 2486 H SER A 157 -1.372 -17.245 10.358 1.00 0.00 H ATOM 2487 HA SER A 157 -0.779 -15.564 11.925 1.00 0.00 H ATOM 2488 1HB SER A 157 1.477 -15.185 11.990 1.00 0.00 H ATOM 2489 2HB SER A 157 1.539 -16.354 10.673 1.00 0.00 H ATOM 2490 HG SER A 157 2.586 -14.340 10.199 1.00 0.00 H ATOM 2491 N GLN A 158 -0.514 -13.811 9.121 1.00 0.00 N ATOM 2492 CA GLN A 158 -1.020 -12.570 8.474 1.00 0.00 C ATOM 2493 C GLN A 158 -2.542 -12.643 8.348 1.00 0.00 C ATOM 2494 O GLN A 158 -3.230 -11.645 8.414 1.00 0.00 O ATOM 2495 CB GLN A 158 -0.363 -12.540 7.094 1.00 0.00 C ATOM 2496 CG GLN A 158 0.855 -11.616 7.129 1.00 0.00 C ATOM 2497 CD GLN A 158 2.100 -12.428 7.492 1.00 0.00 C ATOM 2498 OE1 GLN A 158 2.507 -13.300 6.751 1.00 0.00 O ATOM 2499 NE2 GLN A 158 2.727 -12.175 8.608 1.00 0.00 N ATOM 2500 H GLN A 158 0.118 -14.390 8.645 1.00 0.00 H ATOM 2501 HA GLN A 158 -0.728 -11.702 9.044 1.00 0.00 H ATOM 2502 1HB GLN A 158 -0.053 -13.538 6.821 1.00 0.00 H ATOM 2503 2HB GLN A 158 -1.072 -12.171 6.367 1.00 0.00 H ATOM 2504 1HG GLN A 158 0.990 -11.162 6.158 1.00 0.00 H ATOM 2505 2HG GLN A 158 0.702 -10.844 7.870 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 2.400 -11.471 9.207 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 3.525 -12.691 8.850 1.00 0.00 H ATOM 2508 N CYS A 159 -3.072 -13.824 8.177 1.00 0.00 N ATOM 2509 CA CYS A 159 -4.550 -13.963 8.059 1.00 0.00 C ATOM 2510 C CYS A 159 -5.216 -13.405 9.316 1.00 0.00 C ATOM 2511 O CYS A 159 -6.262 -12.791 9.259 1.00 0.00 O ATOM 2512 CB CYS A 159 -4.801 -15.466 7.927 1.00 0.00 C ATOM 2513 SG CYS A 159 -4.272 -16.309 9.439 1.00 0.00 S ATOM 2514 H CYS A 159 -2.498 -14.618 8.134 1.00 0.00 H ATOM 2515 HA CYS A 159 -4.908 -13.450 7.180 1.00 0.00 H ATOM 2516 1HB CYS A 159 -5.854 -15.642 7.766 1.00 0.00 H ATOM 2517 2HB CYS A 159 -4.241 -15.850 7.089 1.00 0.00 H ATOM 2518 HG CYS A 159 -4.565 -15.786 10.188 1.00 0.00 H ATOM 2519 N GLU A 160 -4.604 -13.604 10.451 1.00 0.00 N ATOM 2520 CA GLU A 160 -5.184 -13.074 11.716 1.00 0.00 C ATOM 2521 C GLU A 160 -5.032 -11.548 11.733 1.00 0.00 C ATOM 2522 O GLU A 160 -5.942 -10.825 12.090 1.00 0.00 O ATOM 2523 CB GLU A 160 -4.381 -13.765 12.837 1.00 0.00 C ATOM 2524 CG GLU A 160 -3.600 -12.747 13.679 1.00 0.00 C ATOM 2525 CD GLU A 160 -3.132 -13.410 14.976 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -3.752 -13.170 15.999 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -2.160 -14.146 14.925 1.00 0.00 O ATOM 2528 H GLU A 160 -3.755 -14.092 10.470 1.00 0.00 H ATOM 2529 HA GLU A 160 -6.227 -13.345 11.789 1.00 0.00 H ATOM 2530 1HB GLU A 160 -5.062 -14.304 13.478 1.00 0.00 H ATOM 2531 2HB GLU A 160 -3.686 -14.464 12.393 1.00 0.00 H ATOM 2532 1HG GLU A 160 -2.741 -12.402 13.120 1.00 0.00 H ATOM 2533 2HG GLU A 160 -4.239 -11.908 13.915 1.00 0.00 H ATOM 2534 N HIS A 161 -3.891 -11.055 11.331 1.00 0.00 N ATOM 2535 CA HIS A 161 -3.690 -9.579 11.305 1.00 0.00 C ATOM 2536 C HIS A 161 -4.733 -8.948 10.384 1.00 0.00 C ATOM 2537 O HIS A 161 -5.286 -7.907 10.673 1.00 0.00 O ATOM 2538 CB HIS A 161 -2.280 -9.375 10.747 1.00 0.00 C ATOM 2539 CG HIS A 161 -1.559 -8.344 11.571 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -2.120 -7.113 11.868 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -0.325 -8.350 12.172 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -1.232 -6.434 12.618 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -0.121 -7.143 12.833 1.00 0.00 N ATOM 2544 H HIS A 161 -3.174 -11.653 11.034 1.00 0.00 H ATOM 2545 HA HIS A 161 -3.762 -9.168 12.300 1.00 0.00 H ATOM 2546 1HB HIS A 161 -1.739 -10.309 10.786 1.00 0.00 H ATOM 2547 2HB HIS A 161 -2.344 -9.038 9.724 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -3.001 -6.793 11.582 1.00 0.00 H ATOM 2549 HD2 HIS A 161 0.381 -9.167 12.136 1.00 0.00 H ATOM 2550 HE1 HIS A 161 -1.400 -5.438 13.002 1.00 0.00 H ATOM 2551 N LEU A 162 -5.015 -9.587 9.281 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.035 -9.044 8.347 1.00 0.00 C ATOM 2553 C LEU A 162 -7.408 -9.112 9.016 1.00 0.00 C ATOM 2554 O LEU A 162 -8.211 -8.208 8.908 1.00 0.00 O ATOM 2555 CB LEU A 162 -5.978 -9.965 7.131 1.00 0.00 C ATOM 2556 CG LEU A 162 -5.336 -9.227 5.957 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -4.845 -10.244 4.924 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -6.369 -8.302 5.308 1.00 0.00 C ATOM 2559 H LEU A 162 -4.568 -10.431 9.073 1.00 0.00 H ATOM 2560 HA LEU A 162 -5.794 -8.031 8.064 1.00 0.00 H ATOM 2561 1HB LEU A 162 -5.391 -10.840 7.372 1.00 0.00 H ATOM 2562 2HB LEU A 162 -6.976 -10.266 6.865 1.00 0.00 H ATOM 2563 HG LEU A 162 -4.500 -8.644 6.312 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -5.011 -11.243 5.296 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -3.789 -10.096 4.750 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -5.385 -10.107 4.000 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -5.875 -7.419 4.932 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -7.109 -8.018 6.041 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -6.852 -8.819 4.490 1.00 0.00 H ATOM 2570 N ARG A 163 -7.673 -10.178 9.723 1.00 0.00 N ATOM 2571 CA ARG A 163 -8.981 -10.307 10.419 1.00 0.00 C ATOM 2572 C ARG A 163 -9.041 -9.307 11.575 1.00 0.00 C ATOM 2573 O ARG A 163 -10.055 -8.686 11.822 1.00 0.00 O ATOM 2574 CB ARG A 163 -9.015 -11.745 10.940 1.00 0.00 C ATOM 2575 CG ARG A 163 -9.454 -12.684 9.814 1.00 0.00 C ATOM 2576 CD ARG A 163 -9.375 -14.134 10.296 1.00 0.00 C ATOM 2577 NE ARG A 163 -10.218 -14.178 11.522 1.00 0.00 N ATOM 2578 CZ ARG A 163 -11.290 -14.922 11.548 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -12.434 -14.432 11.159 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -11.216 -16.156 11.965 1.00 0.00 N ATOM 2581 H ARG A 163 -7.003 -10.890 9.806 1.00 0.00 H ATOM 2582 HA ARG A 163 -9.795 -10.141 9.730 1.00 0.00 H ATOM 2583 1HB ARG A 163 -8.030 -12.028 11.282 1.00 0.00 H ATOM 2584 2HB ARG A 163 -9.714 -11.817 11.759 1.00 0.00 H ATOM 2585 1HG ARG A 163 -10.469 -12.452 9.528 1.00 0.00 H ATOM 2586 2HG ARG A 163 -8.801 -12.554 8.962 1.00 0.00 H ATOM 2587 1HD ARG A 163 -9.769 -14.802 9.542 1.00 0.00 H ATOM 2588 2HD ARG A 163 -8.356 -14.396 10.538 1.00 0.00 H ATOM 2589 HE ARG A 163 -9.967 -13.651 12.309 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -12.492 -13.486 10.841 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -13.254 -15.003 11.178 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -10.340 -16.531 12.265 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -12.038 -16.727 11.983 1.00 0.00 H ATOM 2594 N LEU A 164 -7.951 -9.136 12.276 1.00 0.00 N ATOM 2595 CA LEU A 164 -7.929 -8.171 13.400 1.00 0.00 C ATOM 2596 C LEU A 164 -8.164 -6.758 12.860 1.00 0.00 C ATOM 2597 O LEU A 164 -8.734 -5.913 13.522 1.00 0.00 O ATOM 2598 CB LEU A 164 -6.524 -8.309 13.979 1.00 0.00 C ATOM 2599 CG LEU A 164 -6.575 -9.173 15.239 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -5.172 -9.294 15.839 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -7.510 -8.526 16.258 1.00 0.00 C ATOM 2602 H LEU A 164 -7.141 -9.635 12.055 1.00 0.00 H ATOM 2603 HA LEU A 164 -8.668 -8.429 14.142 1.00 0.00 H ATOM 2604 1HB LEU A 164 -5.880 -8.776 13.249 1.00 0.00 H ATOM 2605 2HB LEU A 164 -6.140 -7.336 14.225 1.00 0.00 H ATOM 2606 HG LEU A 164 -6.942 -10.158 14.987 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -5.071 -10.251 16.329 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -5.018 -8.503 16.557 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -4.436 -9.215 15.052 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -8.077 -7.743 15.777 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -6.930 -8.106 17.067 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -8.187 -9.271 16.650 1.00 0.00 H ATOM 2613 N PHE A 165 -7.741 -6.506 11.649 1.00 0.00 N ATOM 2614 CA PHE A 165 -7.949 -5.161 11.045 1.00 0.00 C ATOM 2615 C PHE A 165 -9.453 -4.895 10.925 1.00 0.00 C ATOM 2616 O PHE A 165 -9.953 -3.881 11.370 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.260 -5.249 9.671 1.00 0.00 C ATOM 2618 CG PHE A 165 -8.060 -4.522 8.612 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -8.332 -3.156 8.751 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -8.528 -5.219 7.493 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -9.074 -2.488 7.769 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -9.270 -4.551 6.511 1.00 0.00 C ATOM 2623 CZ PHE A 165 -9.543 -3.186 6.650 1.00 0.00 C ATOM 2624 H PHE A 165 -7.295 -7.209 11.131 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.476 -4.400 11.648 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.277 -4.807 9.737 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.161 -6.288 9.390 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -7.970 -2.618 9.615 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -8.318 -6.274 7.387 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -9.285 -1.433 7.876 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -9.631 -5.089 5.648 1.00 0.00 H ATOM 2632 HZ PHE A 165 -10.115 -2.670 5.893 1.00 0.00 H ATOM 2633 N TYR A 166 -10.180 -5.809 10.341 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.651 -5.615 10.211 1.00 0.00 C ATOM 2635 C TYR A 166 -12.231 -5.221 11.568 1.00 0.00 C ATOM 2636 O TYR A 166 -13.028 -4.310 11.676 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.196 -6.976 9.772 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.830 -7.229 8.328 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -12.079 -6.251 7.359 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.243 -8.445 7.959 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -11.741 -6.488 6.020 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.905 -8.682 6.622 1.00 0.00 C ATOM 2643 CZ TYR A 166 -11.154 -7.705 5.653 1.00 0.00 C ATOM 2644 OH TYR A 166 -10.821 -7.938 4.334 1.00 0.00 O ATOM 2645 H TYR A 166 -9.760 -6.626 10.000 1.00 0.00 H ATOM 2646 HA TYR A 166 -11.873 -4.866 9.467 1.00 0.00 H ATOM 2647 1HB TYR A 166 -11.769 -7.751 10.392 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.270 -6.984 9.876 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -12.534 -5.313 7.643 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -11.050 -9.200 8.706 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -11.934 -5.733 5.273 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.452 -9.621 6.338 1.00 0.00 H ATOM 2653 HH TYR A 166 -11.180 -8.794 4.084 1.00 0.00 H ATOM 2654 N GLN A 167 -11.826 -5.899 12.606 1.00 0.00 N ATOM 2655 CA GLN A 167 -12.339 -5.568 13.964 1.00 0.00 C ATOM 2656 C GLN A 167 -12.006 -4.113 14.304 1.00 0.00 C ATOM 2657 O GLN A 167 -12.834 -3.374 14.797 1.00 0.00 O ATOM 2658 CB GLN A 167 -11.601 -6.519 14.907 1.00 0.00 C ATOM 2659 CG GLN A 167 -11.721 -7.956 14.389 1.00 0.00 C ATOM 2660 CD GLN A 167 -12.651 -8.750 15.306 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -12.356 -9.873 15.665 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -13.770 -8.210 15.704 1.00 0.00 N ATOM 2663 H GLN A 167 -11.177 -6.624 12.492 1.00 0.00 H ATOM 2664 HA GLN A 167 -13.402 -5.738 14.021 1.00 0.00 H ATOM 2665 1HB GLN A 167 -10.557 -6.240 14.952 1.00 0.00 H ATOM 2666 2HB GLN A 167 -12.034 -6.456 15.894 1.00 0.00 H ATOM 2667 1HG GLN A 167 -12.125 -7.946 13.387 1.00 0.00 H ATOM 2668 2HG GLN A 167 -10.745 -8.418 14.381 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -14.005 -7.305 15.416 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -14.375 -8.711 16.291 1.00 0.00 H ATOM 2671 N ARG A 168 -10.796 -3.695 14.042 1.00 0.00 N ATOM 2672 CA ARG A 168 -10.408 -2.287 14.346 1.00 0.00 C ATOM 2673 C ARG A 168 -11.148 -1.323 13.416 1.00 0.00 C ATOM 2674 O ARG A 168 -11.724 -0.345 13.851 1.00 0.00 O ATOM 2675 CB ARG A 168 -8.901 -2.228 14.095 1.00 0.00 C ATOM 2676 CG ARG A 168 -8.393 -0.809 14.361 1.00 0.00 C ATOM 2677 CD ARG A 168 -7.068 -0.594 13.626 1.00 0.00 C ATOM 2678 NE ARG A 168 -7.347 0.488 12.643 1.00 0.00 N ATOM 2679 CZ ARG A 168 -7.819 0.191 11.462 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -9.104 0.038 11.295 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -7.007 0.050 10.452 1.00 0.00 N ATOM 2682 H ARG A 168 -10.143 -4.307 13.642 1.00 0.00 H ATOM 2683 HA ARG A 168 -10.619 -2.053 15.378 1.00 0.00 H ATOM 2684 1HB ARG A 168 -8.398 -2.919 14.757 1.00 0.00 H ATOM 2685 2HB ARG A 168 -8.695 -2.496 13.070 1.00 0.00 H ATOM 2686 1HG ARG A 168 -9.121 -0.094 14.006 1.00 0.00 H ATOM 2687 2HG ARG A 168 -8.240 -0.673 15.420 1.00 0.00 H ATOM 2688 1HD ARG A 168 -6.299 -0.285 14.321 1.00 0.00 H ATOM 2689 2HD ARG A 168 -6.772 -1.495 13.111 1.00 0.00 H ATOM 2690 HE ARG A 168 -7.179 1.423 12.882 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -9.726 0.149 12.071 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -9.468 -0.190 10.392 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -6.022 0.168 10.581 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -7.367 -0.178 9.548 1.00 0.00 H ATOM 2695 N ALA A 169 -11.140 -1.593 12.139 1.00 0.00 N ATOM 2696 CA ALA A 169 -11.846 -0.692 11.182 1.00 0.00 C ATOM 2697 C ALA A 169 -13.320 -0.565 11.571 1.00 0.00 C ATOM 2698 O ALA A 169 -13.962 0.427 11.290 1.00 0.00 O ATOM 2699 CB ALA A 169 -11.708 -1.372 9.819 1.00 0.00 C ATOM 2700 H ALA A 169 -10.671 -2.388 11.810 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.376 0.278 11.160 1.00 0.00 H ATOM 2702 1HB ALA A 169 -12.550 -2.030 9.658 1.00 0.00 H ATOM 2703 2HB ALA A 169 -10.793 -1.946 9.794 1.00 0.00 H ATOM 2704 3HB ALA A 169 -11.684 -0.621 9.043 1.00 0.00 H ATOM 2705 N PHE A 170 -13.861 -1.562 12.220 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.294 -1.496 12.628 1.00 0.00 C ATOM 2707 C PHE A 170 -15.510 -0.338 13.605 1.00 0.00 C ATOM 2708 O PHE A 170 -16.599 0.179 13.741 1.00 0.00 O ATOM 2709 CB PHE A 170 -15.570 -2.832 13.316 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.608 -3.595 12.532 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -17.969 -3.386 12.783 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -16.209 -4.508 11.550 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -18.932 -4.091 12.052 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -17.172 -5.214 10.818 1.00 0.00 C ATOM 2715 CZ PHE A 170 -18.533 -5.005 11.069 1.00 0.00 C ATOM 2716 H PHE A 170 -13.324 -2.353 12.438 1.00 0.00 H ATOM 2717 HA PHE A 170 -15.929 -1.387 11.765 1.00 0.00 H ATOM 2718 1HB PHE A 170 -14.658 -3.408 13.365 1.00 0.00 H ATOM 2719 2HB PHE A 170 -15.935 -2.653 14.317 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -18.276 -2.681 13.542 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -15.160 -4.670 11.357 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -19.982 -3.929 12.245 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -16.863 -5.919 10.061 1.00 0.00 H ATOM 2724 HZ PHE A 170 -19.275 -5.548 10.504 1.00 0.00 H ATOM 2725 N LYS A 171 -14.477 0.066 14.290 1.00 0.00 N ATOM 2726 CA LYS A 171 -14.620 1.186 15.263 1.00 0.00 C ATOM 2727 C LYS A 171 -13.774 2.379 14.816 1.00 0.00 C ATOM 2728 O LYS A 171 -14.105 3.519 15.074 1.00 0.00 O ATOM 2729 CB LYS A 171 -14.100 0.623 16.585 1.00 0.00 C ATOM 2730 CG LYS A 171 -14.775 -0.722 16.867 1.00 0.00 C ATOM 2731 CD LYS A 171 -16.243 -0.491 17.230 1.00 0.00 C ATOM 2732 CE LYS A 171 -16.341 0.030 18.666 1.00 0.00 C ATOM 2733 NZ LYS A 171 -17.785 0.337 18.865 1.00 0.00 N ATOM 2734 H LYS A 171 -13.607 -0.368 14.166 1.00 0.00 H ATOM 2735 HA LYS A 171 -15.655 1.469 15.363 1.00 0.00 H ATOM 2736 1HB LYS A 171 -13.029 0.483 16.520 1.00 0.00 H ATOM 2737 2HB LYS A 171 -14.327 1.312 17.384 1.00 0.00 H ATOM 2738 1HG LYS A 171 -14.714 -1.345 15.987 1.00 0.00 H ATOM 2739 2HG LYS A 171 -14.274 -1.210 17.689 1.00 0.00 H ATOM 2740 1HD LYS A 171 -16.671 0.234 16.553 1.00 0.00 H ATOM 2741 2HD LYS A 171 -16.784 -1.421 17.149 1.00 0.00 H ATOM 2742 1HE LYS A 171 -16.015 -0.730 19.363 1.00 0.00 H ATOM 2743 2HE LYS A 171 -15.754 0.926 18.782 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -17.997 1.277 18.477 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -18.004 0.323 19.883 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -18.363 -0.376 18.377 1.00 0.00 H ATOM 2747 N ARG A 172 -12.685 2.124 14.144 1.00 0.00 N ATOM 2748 CA ARG A 172 -11.817 3.241 13.678 1.00 0.00 C ATOM 2749 C ARG A 172 -12.451 3.940 12.473 1.00 0.00 C ATOM 2750 O ARG A 172 -12.380 5.146 12.335 1.00 0.00 O ATOM 2751 CB ARG A 172 -10.499 2.577 13.285 1.00 0.00 C ATOM 2752 CG ARG A 172 -9.470 2.792 14.396 1.00 0.00 C ATOM 2753 CD ARG A 172 -8.498 3.900 13.985 1.00 0.00 C ATOM 2754 NE ARG A 172 -8.169 4.611 15.252 1.00 0.00 N ATOM 2755 CZ ARG A 172 -7.616 5.793 15.214 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -6.492 5.967 14.574 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -8.184 6.800 15.821 1.00 0.00 N ATOM 2758 H ARG A 172 -12.439 1.197 13.946 1.00 0.00 H ATOM 2759 HA ARG A 172 -11.648 3.946 14.478 1.00 0.00 H ATOM 2760 1HB ARG A 172 -10.658 1.518 13.140 1.00 0.00 H ATOM 2761 2HB ARG A 172 -10.133 3.016 12.369 1.00 0.00 H ATOM 2762 1HG ARG A 172 -9.978 3.077 15.306 1.00 0.00 H ATOM 2763 2HG ARG A 172 -8.921 1.877 14.562 1.00 0.00 H ATOM 2764 1HD ARG A 172 -7.607 3.471 13.548 1.00 0.00 H ATOM 2765 2HD ARG A 172 -8.971 4.578 13.292 1.00 0.00 H ATOM 2766 HE ARG A 172 -8.369 4.192 16.115 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -6.054 5.195 14.113 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -6.068 6.873 14.544 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -9.042 6.666 16.316 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -7.760 7.706 15.790 1.00 0.00 H ATOM 2771 N ILE A 173 -13.071 3.197 11.597 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.707 3.829 10.405 1.00 0.00 C ATOM 2773 C ILE A 173 -14.965 4.596 10.822 1.00 0.00 C ATOM 2774 O ILE A 173 -15.170 5.728 10.433 1.00 0.00 O ATOM 2775 CB ILE A 173 -14.066 2.665 9.481 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -12.809 1.840 9.189 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -14.632 3.213 8.169 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -11.727 2.744 8.597 1.00 0.00 C ATOM 2779 H ILE A 173 -13.121 2.227 11.724 1.00 0.00 H ATOM 2780 HA ILE A 173 -13.009 4.488 9.912 1.00 0.00 H ATOM 2781 HB ILE A 173 -14.807 2.040 9.960 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.449 1.398 10.107 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -13.049 1.058 8.483 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -15.375 2.528 7.784 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -13.834 3.320 7.449 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -15.088 4.174 8.348 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -12.145 3.717 8.385 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -11.353 2.307 7.683 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -10.917 2.847 9.305 1.00 0.00 H ATOM 2790 N GLY A 174 -15.809 3.988 11.612 1.00 0.00 N ATOM 2791 CA GLY A 174 -17.052 4.684 12.054 1.00 0.00 C ATOM 2792 C GLY A 174 -18.276 3.902 11.577 1.00 0.00 C ATOM 2793 O GLY A 174 -18.576 3.858 10.400 1.00 0.00 O ATOM 2794 H GLY A 174 -15.625 3.075 11.916 1.00 0.00 H ATOM 2795 1HA GLY A 174 -17.064 4.749 13.133 1.00 0.00 H ATOM 2796 2HA GLY A 174 -17.078 5.678 11.633 1.00 0.00 H ATOM 2797 N GLU A 175 -18.988 3.283 12.481 1.00 0.00 N ATOM 2798 CA GLU A 175 -20.195 2.506 12.075 1.00 0.00 C ATOM 2799 C GLU A 175 -21.094 3.364 11.182 1.00 0.00 C ATOM 2800 O GLU A 175 -21.825 2.861 10.352 1.00 0.00 O ATOM 2801 CB GLU A 175 -20.909 2.162 13.383 1.00 0.00 C ATOM 2802 CG GLU A 175 -21.884 1.005 13.144 1.00 0.00 C ATOM 2803 CD GLU A 175 -21.119 -0.320 13.151 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -20.424 -0.576 14.120 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -21.243 -1.059 12.187 1.00 0.00 O ATOM 2806 H GLU A 175 -18.731 3.332 13.425 1.00 0.00 H ATOM 2807 HA GLU A 175 -19.907 1.602 11.562 1.00 0.00 H ATOM 2808 1HB GLU A 175 -20.180 1.872 14.126 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.456 3.024 13.733 1.00 0.00 H ATOM 2810 1HG GLU A 175 -22.629 0.996 13.926 1.00 0.00 H ATOM 2811 2HG GLU A 175 -22.368 1.133 12.188 1.00 0.00 H ATOM 2812 N SER A 176 -21.044 4.656 11.345 1.00 0.00 N ATOM 2813 CA SER A 176 -21.892 5.547 10.504 1.00 0.00 C ATOM 2814 C SER A 176 -21.429 5.487 9.048 1.00 0.00 C ATOM 2815 O SER A 176 -22.223 5.346 8.140 1.00 0.00 O ATOM 2816 CB SER A 176 -21.682 6.948 11.078 1.00 0.00 C ATOM 2817 OG SER A 176 -21.501 7.870 10.012 1.00 0.00 O ATOM 2818 H SER A 176 -20.446 5.042 12.020 1.00 0.00 H ATOM 2819 HA SER A 176 -22.931 5.267 10.584 1.00 0.00 H ATOM 2820 1HB SER A 176 -22.544 7.235 11.654 1.00 0.00 H ATOM 2821 2HB SER A 176 -20.810 6.945 11.718 1.00 0.00 H ATOM 2822 HG SER A 176 -20.738 8.415 10.219 1.00 0.00 H ATOM 2823 N ALA A 177 -20.148 5.586 8.819 1.00 0.00 N ATOM 2824 CA ALA A 177 -19.633 5.528 7.421 1.00 0.00 C ATOM 2825 C ALA A 177 -20.037 4.203 6.769 1.00 0.00 C ATOM 2826 O ALA A 177 -20.595 4.171 5.688 1.00 0.00 O ATOM 2827 CB ALA A 177 -18.114 5.616 7.557 1.00 0.00 C ATOM 2828 H ALA A 177 -19.525 5.696 9.566 1.00 0.00 H ATOM 2829 HA ALA A 177 -20.003 6.362 6.846 1.00 0.00 H ATOM 2830 1HB ALA A 177 -17.757 6.494 7.040 1.00 0.00 H ATOM 2831 2HB ALA A 177 -17.662 4.735 7.125 1.00 0.00 H ATOM 2832 3HB ALA A 177 -17.850 5.681 8.602 1.00 0.00 H ATOM 2833 N ILE A 178 -19.760 3.106 7.420 1.00 0.00 N ATOM 2834 CA ILE A 178 -20.130 1.786 6.836 1.00 0.00 C ATOM 2835 C ILE A 178 -21.618 1.775 6.483 1.00 0.00 C ATOM 2836 O ILE A 178 -22.048 1.080 5.584 1.00 0.00 O ATOM 2837 CB ILE A 178 -19.824 0.770 7.935 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -18.310 0.701 8.150 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -20.340 -0.607 7.520 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -18.000 0.795 9.646 1.00 0.00 C ATOM 2841 H ILE A 178 -19.311 3.150 8.290 1.00 0.00 H ATOM 2842 HA ILE A 178 -19.531 1.579 5.964 1.00 0.00 H ATOM 2843 HB ILE A 178 -20.307 1.074 8.853 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -17.935 -0.234 7.761 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -17.836 1.522 7.634 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -20.881 -0.523 6.588 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -20.997 -0.992 8.284 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -19.505 -1.281 7.390 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -16.939 0.667 9.802 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -18.538 0.023 10.174 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -18.304 1.763 10.017 1.00 0.00 H ATOM 2852 N SER A 179 -22.408 2.554 7.174 1.00 0.00 N ATOM 2853 CA SER A 179 -23.864 2.597 6.864 1.00 0.00 C ATOM 2854 C SER A 179 -24.087 3.390 5.575 1.00 0.00 C ATOM 2855 O SER A 179 -25.021 3.148 4.836 1.00 0.00 O ATOM 2856 CB SER A 179 -24.508 3.307 8.055 1.00 0.00 C ATOM 2857 OG SER A 179 -24.487 2.444 9.183 1.00 0.00 O ATOM 2858 H SER A 179 -22.040 3.115 7.888 1.00 0.00 H ATOM 2859 HA SER A 179 -24.261 1.599 6.769 1.00 0.00 H ATOM 2860 1HB SER A 179 -23.957 4.202 8.285 1.00 0.00 H ATOM 2861 2HB SER A 179 -25.528 3.569 7.808 1.00 0.00 H ATOM 2862 HG SER A 179 -25.369 2.082 9.295 1.00 0.00 H ATOM 2863 N ARG A 180 -23.226 4.333 5.296 1.00 0.00 N ATOM 2864 CA ARG A 180 -23.363 5.138 4.065 1.00 0.00 C ATOM 2865 C ARG A 180 -23.182 4.247 2.837 1.00 0.00 C ATOM 2866 O ARG A 180 -23.776 4.466 1.800 1.00 0.00 O ATOM 2867 CB ARG A 180 -22.215 6.131 4.167 1.00 0.00 C ATOM 2868 CG ARG A 180 -22.205 6.799 5.544 1.00 0.00 C ATOM 2869 CD ARG A 180 -23.633 7.142 5.977 1.00 0.00 C ATOM 2870 NE ARG A 180 -23.480 8.293 6.907 1.00 0.00 N ATOM 2871 CZ ARG A 180 -24.280 8.421 7.929 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -25.402 7.756 7.969 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -23.958 9.215 8.914 1.00 0.00 N ATOM 2874 H ARG A 180 -22.477 4.512 5.896 1.00 0.00 H ATOM 2875 HA ARG A 180 -24.307 5.655 4.039 1.00 0.00 H ATOM 2876 1HB ARG A 180 -21.287 5.606 4.026 1.00 0.00 H ATOM 2877 2HB ARG A 180 -22.324 6.874 3.410 1.00 0.00 H ATOM 2878 1HG ARG A 180 -21.758 6.132 6.262 1.00 0.00 H ATOM 2879 2HG ARG A 180 -21.624 7.701 5.493 1.00 0.00 H ATOM 2880 1HD ARG A 180 -24.228 7.423 5.119 1.00 0.00 H ATOM 2881 2HD ARG A 180 -24.082 6.307 6.492 1.00 0.00 H ATOM 2882 HE ARG A 180 -22.775 8.957 6.753 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -25.649 7.147 7.216 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -26.015 7.855 8.753 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -23.098 9.724 8.884 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -24.571 9.314 9.698 1.00 0.00 H ATOM 2887 N TYR A 181 -22.371 3.233 2.957 1.00 0.00 N ATOM 2888 CA TYR A 181 -22.150 2.306 1.814 1.00 0.00 C ATOM 2889 C TYR A 181 -22.231 0.885 2.345 1.00 0.00 C ATOM 2890 O TYR A 181 -21.502 0.005 1.932 1.00 0.00 O ATOM 2891 CB TYR A 181 -20.740 2.597 1.292 1.00 0.00 C ATOM 2892 CG TYR A 181 -20.436 4.076 1.368 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -20.737 4.910 0.285 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -19.841 4.608 2.517 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -20.441 6.277 0.350 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -19.548 5.976 2.584 1.00 0.00 C ATOM 2897 CZ TYR A 181 -19.848 6.810 1.500 1.00 0.00 C ATOM 2898 OH TYR A 181 -19.557 8.157 1.566 1.00 0.00 O ATOM 2899 H TYR A 181 -21.915 3.066 3.813 1.00 0.00 H ATOM 2900 HA TYR A 181 -22.884 2.471 1.039 1.00 0.00 H ATOM 2901 1HB TYR A 181 -20.019 2.056 1.887 1.00 0.00 H ATOM 2902 2HB TYR A 181 -20.668 2.273 0.265 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -21.198 4.499 -0.600 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -19.612 3.965 3.356 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -20.673 6.920 -0.485 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -19.092 6.388 3.474 1.00 0.00 H ATOM 2907 HH TYR A 181 -18.705 8.256 1.998 1.00 0.00 H ATOM 2908 N PHE A 182 -23.105 0.668 3.283 1.00 0.00 N ATOM 2909 CA PHE A 182 -23.234 -0.682 3.879 1.00 0.00 C ATOM 2910 C PHE A 182 -23.247 -1.739 2.776 1.00 0.00 C ATOM 2911 O PHE A 182 -22.454 -2.663 2.767 1.00 0.00 O ATOM 2912 CB PHE A 182 -24.577 -0.656 4.603 1.00 0.00 C ATOM 2913 CG PHE A 182 -24.550 -1.623 5.763 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -25.298 -2.805 5.702 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -23.778 -1.341 6.896 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -25.275 -3.705 6.773 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -23.754 -2.243 7.969 1.00 0.00 C ATOM 2918 CZ PHE A 182 -24.503 -3.424 7.907 1.00 0.00 C ATOM 2919 H PHE A 182 -23.667 1.402 3.608 1.00 0.00 H ATOM 2920 HA PHE A 182 -22.433 -0.851 4.578 1.00 0.00 H ATOM 2921 1HB PHE A 182 -24.770 0.341 4.962 1.00 0.00 H ATOM 2922 2HB PHE A 182 -25.358 -0.945 3.916 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -25.894 -3.021 4.828 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -23.200 -0.430 6.945 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -25.851 -4.616 6.725 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -23.159 -2.026 8.843 1.00 0.00 H ATOM 2927 HZ PHE A 182 -24.484 -4.120 8.733 1.00 0.00 H ATOM 2928 N GLU A 183 -24.143 -1.601 1.843 1.00 0.00 N ATOM 2929 CA GLU A 183 -24.217 -2.591 0.724 1.00 0.00 C ATOM 2930 C GLU A 183 -23.003 -2.417 -0.188 1.00 0.00 C ATOM 2931 O GLU A 183 -22.302 -3.357 -0.501 1.00 0.00 O ATOM 2932 CB GLU A 183 -25.503 -2.268 -0.049 1.00 0.00 C ATOM 2933 CG GLU A 183 -26.593 -1.790 0.911 1.00 0.00 C ATOM 2934 CD GLU A 183 -27.969 -2.027 0.285 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -28.571 -3.041 0.596 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -28.396 -1.190 -0.493 1.00 0.00 O ATOM 2937 H GLU A 183 -24.761 -0.840 1.878 1.00 0.00 H ATOM 2938 HA GLU A 183 -24.260 -3.596 1.112 1.00 0.00 H ATOM 2939 1HB GLU A 183 -25.300 -1.493 -0.774 1.00 0.00 H ATOM 2940 2HB GLU A 183 -25.844 -3.156 -0.562 1.00 0.00 H ATOM 2941 1HG GLU A 183 -26.517 -2.336 1.840 1.00 0.00 H ATOM 2942 2HG GLU A 183 -26.459 -0.736 1.098 1.00 0.00 H ATOM 2943 N GLU A 184 -22.751 -1.212 -0.613 1.00 0.00 N ATOM 2944 CA GLU A 184 -21.580 -0.962 -1.505 1.00 0.00 C ATOM 2945 C GLU A 184 -20.318 -1.606 -0.920 1.00 0.00 C ATOM 2946 O GLU A 184 -19.371 -1.894 -1.624 1.00 0.00 O ATOM 2947 CB GLU A 184 -21.427 0.560 -1.553 1.00 0.00 C ATOM 2948 CG GLU A 184 -22.214 1.117 -2.742 1.00 0.00 C ATOM 2949 CD GLU A 184 -21.262 1.379 -3.911 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -20.980 2.537 -4.173 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -20.831 0.418 -4.525 1.00 0.00 O ATOM 2952 H GLU A 184 -23.335 -0.468 -0.343 1.00 0.00 H ATOM 2953 HA GLU A 184 -21.773 -1.344 -2.495 1.00 0.00 H ATOM 2954 1HB GLU A 184 -21.805 0.989 -0.636 1.00 0.00 H ATOM 2955 2HB GLU A 184 -20.383 0.813 -1.666 1.00 0.00 H ATOM 2956 1HG GLU A 184 -22.966 0.401 -3.042 1.00 0.00 H ATOM 2957 2HG GLU A 184 -22.691 2.042 -2.455 1.00 0.00 H ATOM 2958 N TYR A 185 -20.294 -1.820 0.368 1.00 0.00 N ATOM 2959 CA TYR A 185 -19.089 -2.430 1.003 1.00 0.00 C ATOM 2960 C TYR A 185 -19.072 -3.950 0.814 1.00 0.00 C ATOM 2961 O TYR A 185 -18.057 -4.529 0.481 1.00 0.00 O ATOM 2962 CB TYR A 185 -19.209 -2.083 2.487 1.00 0.00 C ATOM 2963 CG TYR A 185 -17.914 -1.477 2.971 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -16.730 -2.221 2.922 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -17.900 -0.169 3.471 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -15.530 -1.657 3.370 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -16.700 0.395 3.920 1.00 0.00 C ATOM 2968 CZ TYR A 185 -15.515 -0.350 3.869 1.00 0.00 C ATOM 2969 OH TYR A 185 -14.332 0.205 4.309 1.00 0.00 O ATOM 2970 H TYR A 185 -21.064 -1.570 0.920 1.00 0.00 H ATOM 2971 HA TYR A 185 -18.189 -1.992 0.598 1.00 0.00 H ATOM 2972 1HB TYR A 185 -20.013 -1.377 2.627 1.00 0.00 H ATOM 2973 2HB TYR A 185 -19.416 -2.981 3.049 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -16.741 -3.229 2.536 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -18.814 0.404 3.510 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -14.616 -2.230 3.331 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -16.688 1.404 4.306 1.00 0.00 H ATOM 2978 HH TYR A 185 -13.610 -0.254 3.872 1.00 0.00 H ATOM 2979 N ARG A 186 -20.180 -4.610 1.035 1.00 0.00 N ATOM 2980 CA ARG A 186 -20.208 -6.082 0.881 1.00 0.00 C ATOM 2981 C ARG A 186 -20.003 -6.483 -0.578 1.00 0.00 C ATOM 2982 O ARG A 186 -19.835 -7.642 -0.896 1.00 0.00 O ATOM 2983 CB ARG A 186 -21.597 -6.471 1.356 1.00 0.00 C ATOM 2984 CG ARG A 186 -22.641 -5.638 0.618 1.00 0.00 C ATOM 2985 CD ARG A 186 -23.964 -6.401 0.571 1.00 0.00 C ATOM 2986 NE ARG A 186 -24.304 -6.674 1.994 1.00 0.00 N ATOM 2987 CZ ARG A 186 -25.159 -5.912 2.618 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -26.278 -5.579 2.036 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -24.894 -5.479 3.820 1.00 0.00 N ATOM 2990 H ARG A 186 -20.993 -4.141 1.313 1.00 0.00 H ATOM 2991 HA ARG A 186 -19.464 -6.538 1.502 1.00 0.00 H ATOM 2992 1HB ARG A 186 -21.758 -7.505 1.154 1.00 0.00 H ATOM 2993 2HB ARG A 186 -21.681 -6.291 2.414 1.00 0.00 H ATOM 2994 1HG ARG A 186 -22.782 -4.699 1.133 1.00 0.00 H ATOM 2995 2HG ARG A 186 -22.302 -5.449 -0.389 1.00 0.00 H ATOM 2996 1HD ARG A 186 -24.729 -5.793 0.107 1.00 0.00 H ATOM 2997 2HD ARG A 186 -23.842 -7.328 0.035 1.00 0.00 H ATOM 2998 HE ARG A 186 -23.885 -7.427 2.464 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -26.479 -5.909 1.113 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -26.936 -4.995 2.511 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -24.035 -5.732 4.264 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -25.550 -4.893 4.297 1.00 0.00 H ATOM 3003 N ARG A 187 -20.010 -5.528 -1.456 1.00 0.00 N ATOM 3004 CA ARG A 187 -19.812 -5.826 -2.905 1.00 0.00 C ATOM 3005 C ARG A 187 -20.550 -7.108 -3.310 1.00 0.00 C ATOM 3006 O ARG A 187 -21.699 -7.077 -3.703 1.00 0.00 O ATOM 3007 CB ARG A 187 -18.303 -6.001 -3.067 1.00 0.00 C ATOM 3008 CG ARG A 187 -18.004 -6.621 -4.433 1.00 0.00 C ATOM 3009 CD ARG A 187 -16.797 -5.918 -5.059 1.00 0.00 C ATOM 3010 NE ARG A 187 -15.677 -6.162 -4.108 1.00 0.00 N ATOM 3011 CZ ARG A 187 -15.345 -7.384 -3.788 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -14.676 -8.123 -4.631 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -15.682 -7.868 -2.623 1.00 0.00 N ATOM 3014 H ARG A 187 -20.142 -4.607 -1.160 1.00 0.00 H ATOM 3015 HA ARG A 187 -20.149 -4.995 -3.504 1.00 0.00 H ATOM 3016 1HB ARG A 187 -17.820 -5.038 -2.995 1.00 0.00 H ATOM 3017 2HB ARG A 187 -17.930 -6.649 -2.289 1.00 0.00 H ATOM 3018 1HG ARG A 187 -17.786 -7.672 -4.312 1.00 0.00 H ATOM 3019 2HG ARG A 187 -18.862 -6.503 -5.079 1.00 0.00 H ATOM 3020 1HD ARG A 187 -16.575 -6.345 -6.028 1.00 0.00 H ATOM 3021 2HD ARG A 187 -16.984 -4.859 -5.147 1.00 0.00 H ATOM 3022 HE ARG A 187 -15.190 -5.405 -3.721 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -14.417 -7.753 -5.524 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -14.422 -9.057 -4.385 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -16.195 -7.303 -1.977 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -15.427 -8.803 -2.378 1.00 0.00 H ATOM 3027 N PHE A 188 -19.891 -8.233 -3.230 1.00 0.00 N ATOM 3028 CA PHE A 188 -20.545 -9.516 -3.625 1.00 0.00 C ATOM 3029 C PHE A 188 -21.784 -9.793 -2.764 1.00 0.00 C ATOM 3030 O PHE A 188 -22.870 -9.978 -3.275 1.00 0.00 O ATOM 3031 CB PHE A 188 -19.479 -10.586 -3.397 1.00 0.00 C ATOM 3032 CG PHE A 188 -18.677 -10.768 -4.663 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -17.279 -10.700 -4.623 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -19.331 -11.003 -5.880 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -16.535 -10.869 -5.798 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -18.587 -11.171 -7.054 1.00 0.00 C ATOM 3037 CZ PHE A 188 -17.189 -11.104 -7.013 1.00 0.00 C ATOM 3038 H PHE A 188 -18.963 -8.235 -2.920 1.00 0.00 H ATOM 3039 HA PHE A 188 -20.815 -9.491 -4.669 1.00 0.00 H ATOM 3040 1HB PHE A 188 -18.825 -10.277 -2.595 1.00 0.00 H ATOM 3041 2HB PHE A 188 -19.954 -11.519 -3.135 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -16.774 -10.519 -3.686 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -20.409 -11.055 -5.913 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -15.458 -10.817 -5.766 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -19.092 -11.353 -7.992 1.00 0.00 H ATOM 3046 HZ PHE A 188 -16.615 -11.234 -7.918 1.00 0.00 H ATOM 3047 N PHE A 189 -21.637 -9.831 -1.465 1.00 0.00 N ATOM 3048 CA PHE A 189 -22.823 -10.104 -0.597 1.00 0.00 C ATOM 3049 C PHE A 189 -22.496 -9.839 0.878 1.00 0.00 C ATOM 3050 O PHE A 189 -23.115 -9.003 1.506 1.00 0.00 O ATOM 3051 CB PHE A 189 -23.141 -11.583 -0.815 1.00 0.00 C ATOM 3052 CG PHE A 189 -24.402 -11.716 -1.638 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -24.464 -12.657 -2.672 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -25.507 -10.901 -1.364 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -25.632 -12.785 -3.433 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -26.675 -11.029 -2.126 1.00 0.00 C ATOM 3057 CZ PHE A 189 -26.738 -11.970 -3.160 1.00 0.00 C ATOM 3058 H PHE A 189 -20.755 -9.683 -1.065 1.00 0.00 H ATOM 3059 HA PHE A 189 -23.660 -9.501 -0.908 1.00 0.00 H ATOM 3060 1HB PHE A 189 -22.320 -12.054 -1.334 1.00 0.00 H ATOM 3061 2HB PHE A 189 -23.286 -12.062 0.141 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -23.611 -13.285 -2.882 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -25.459 -10.175 -0.567 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -25.681 -13.511 -4.230 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -27.529 -10.400 -1.916 1.00 0.00 H ATOM 3066 HZ PHE A 189 -27.639 -12.068 -3.748 1.00 0.00 H ATOM 3067 N PRO A 190 -21.535 -10.566 1.392 1.00 0.00 N ATOM 3068 CA PRO A 190 -21.134 -10.395 2.811 1.00 0.00 C ATOM 3069 C PRO A 190 -20.324 -9.108 2.987 1.00 0.00 C ATOM 3070 O PRO A 190 -19.742 -8.596 2.052 1.00 0.00 O ATOM 3071 CB PRO A 190 -20.267 -11.619 3.087 1.00 0.00 C ATOM 3072 CG PRO A 190 -19.735 -12.029 1.750 1.00 0.00 C ATOM 3073 CD PRO A 190 -20.747 -11.606 0.715 1.00 0.00 C ATOM 3074 HA PRO A 190 -21.996 -10.398 3.456 1.00 0.00 H ATOM 3075 1HB PRO A 190 -19.456 -11.360 3.755 1.00 0.00 H ATOM 3076 2HB PRO A 190 -20.861 -12.415 3.507 1.00 0.00 H ATOM 3077 1HG PRO A 190 -18.790 -11.539 1.566 1.00 0.00 H ATOM 3078 2HG PRO A 190 -19.608 -13.100 1.717 1.00 0.00 H ATOM 3079 1HD PRO A 190 -20.248 -11.207 -0.155 1.00 0.00 H ATOM 3080 2HD PRO A 190 -21.380 -12.437 0.446 1.00 0.00 H ATOM 3081 N ILE A 191 -20.275 -8.584 4.182 1.00 0.00 N ATOM 3082 CA ILE A 191 -19.496 -7.334 4.416 1.00 0.00 C ATOM 3083 C ILE A 191 -18.066 -7.675 4.844 1.00 0.00 C ATOM 3084 O ILE A 191 -17.387 -6.880 5.464 1.00 0.00 O ATOM 3085 CB ILE A 191 -20.231 -6.603 5.541 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -21.743 -6.638 5.271 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -19.742 -5.155 5.603 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -22.451 -5.535 6.067 1.00 0.00 C ATOM 3089 H ILE A 191 -20.747 -9.014 4.925 1.00 0.00 H ATOM 3090 HA ILE A 191 -19.488 -6.724 3.526 1.00 0.00 H ATOM 3091 HB ILE A 191 -20.020 -7.092 6.482 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -21.921 -6.488 4.219 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -22.137 -7.599 5.567 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -19.659 -4.846 6.635 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -20.445 -4.515 5.092 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -18.775 -5.080 5.126 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -22.797 -4.767 5.390 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -21.762 -5.105 6.778 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -23.295 -5.956 6.593 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 13.613 -4.125 -6.896 1.00 0.00 O ATOM 3102 C5* G B 1 13.842 -5.512 -6.639 1.00 0.00 C ATOM 3103 C4* G B 1 14.673 -5.700 -5.391 1.00 0.00 C ATOM 3104 O4* G B 1 14.421 -7.020 -4.861 1.00 0.00 O ATOM 3105 C3* G B 1 16.181 -5.633 -5.610 1.00 0.00 C ATOM 3106 O3* G B 1 16.658 -4.297 -5.431 1.00 0.00 O ATOM 3107 C2* G B 1 16.728 -6.552 -4.540 1.00 0.00 C ATOM 3108 C1* G B 1 15.646 -7.628 -4.477 1.00 0.00 C ATOM 3109 N9 G B 1 15.900 -8.744 -5.377 1.00 0.00 N ATOM 3110 C8 G B 1 17.098 -9.381 -5.539 1.00 0.00 C ATOM 3111 N7 G B 1 17.057 -10.351 -6.411 1.00 0.00 N ATOM 3112 C5 G B 1 15.740 -10.352 -6.853 1.00 0.00 C ATOM 3113 C6 G B 1 15.088 -11.178 -7.804 1.00 0.00 C ATOM 3114 O6 G B 1 15.561 -12.108 -8.469 1.00 0.00 O ATOM 3115 N1 G B 1 13.748 -10.834 -7.949 1.00 0.00 N ATOM 3116 C2 G B 1 13.115 -9.826 -7.266 1.00 0.00 C ATOM 3117 N2 G B 1 11.815 -9.649 -7.543 1.00 0.00 N ATOM 3118 N3 G B 1 13.710 -9.047 -6.378 1.00 0.00 N ATOM 3119 C4 G B 1 15.013 -9.364 -6.223 1.00 0.00 C ATOM 3120 1H5* G B 1 14.367 -5.958 -7.484 1.00 0.00 H ATOM 3121 2H5* G B 1 12.888 -6.020 -6.507 1.00 0.00 H ATOM 3122 H4* G B 1 14.418 -4.898 -4.696 1.00 0.00 H ATOM 3123 H3* G B 1 16.445 -5.979 -6.600 1.00 0.00 H ATOM 3124 H1* G B 1 15.529 -8.019 -3.469 1.00 0.00 H ATOM 3125 H8 G B 1 17.988 -9.100 -4.995 1.00 0.00 H ATOM 3126 H1 G B 1 13.197 -11.368 -8.607 1.00 0.00 H ATOM 3127 1H2 G B 1 11.295 -8.921 -7.072 1.00 0.00 H ATOM 3128 2H2 G B 1 11.357 -10.243 -8.220 1.00 0.00 H ATOM 3129 H5T G B 1 12.665 -3.979 -6.837 1.00 0.00 H ATOM 3130 1H2* G B 1 17.694 -6.960 -4.844 1.00 0.00 H ATOM 3131 2H2* G B 1 16.900 -6.008 -3.616 1.00 0.00 H ATOM 3132 P T B 2 18.068 -3.861 -6.065 1.00 0.00 P ATOM 3133 O1P T B 2 18.197 -4.549 -7.374 1.00 0.00 O ATOM 3134 O2P T B 2 19.122 -4.041 -5.035 1.00 0.00 O ATOM 3135 O5* T B 2 17.895 -2.301 -6.337 1.00 0.00 O ATOM 3136 C5* T B 2 16.619 -1.677 -6.206 1.00 0.00 C ATOM 3137 C4* T B 2 16.725 -0.204 -6.518 1.00 0.00 C ATOM 3138 O4* T B 2 17.127 -0.062 -7.900 1.00 0.00 O ATOM 3139 C3* T B 2 15.413 0.577 -6.369 1.00 0.00 C ATOM 3140 O3* T B 2 15.545 1.579 -5.356 1.00 0.00 O ATOM 3141 C2* T B 2 15.211 1.224 -7.729 1.00 0.00 C ATOM 3142 C1* T B 2 15.999 0.323 -8.648 1.00 0.00 C ATOM 3143 N1 T B 2 15.302 -0.899 -9.072 1.00 0.00 N ATOM 3144 C2 T B 2 15.909 -1.730 -9.986 1.00 0.00 C ATOM 3145 O2 T B 2 17.004 -1.498 -10.472 1.00 0.00 O ATOM 3146 N3 T B 2 15.183 -2.847 -10.311 1.00 0.00 N ATOM 3147 C4 T B 2 13.944 -3.206 -9.821 1.00 0.00 C ATOM 3148 O4 T B 2 13.411 -4.244 -10.202 1.00 0.00 O ATOM 3149 C5 T B 2 13.369 -2.284 -8.867 1.00 0.00 C ATOM 3150 C5M T B 2 12.049 -2.611 -8.246 1.00 0.00 C ATOM 3151 C6 T B 2 14.066 -1.187 -8.547 1.00 0.00 C ATOM 3152 1H5* T B 2 16.254 -1.800 -5.187 1.00 0.00 H ATOM 3153 2H5* T B 2 15.914 -2.136 -6.898 1.00 0.00 H ATOM 3154 H4* T B 2 17.433 0.235 -5.818 1.00 0.00 H ATOM 3155 H3* T B 2 14.591 -0.087 -6.109 1.00 0.00 H ATOM 3156 1H2* T B 2 14.155 1.271 -7.998 1.00 0.00 H ATOM 3157 2H2* T B 2 15.601 2.241 -7.749 1.00 0.00 H ATOM 3158 H1* T B 2 16.335 0.859 -9.524 1.00 0.00 H ATOM 3159 H3 T B 2 15.601 -3.476 -10.983 1.00 0.00 H ATOM 3160 1H5M T B 2 11.849 -3.677 -8.357 1.00 0.00 H ATOM 3161 2H5M T B 2 11.263 -2.041 -8.742 1.00 0.00 H ATOM 3162 3H5M T B 2 12.072 -2.353 -7.188 1.00 0.00 H ATOM 3163 H6 T B 2 13.634 -0.482 -7.842 1.00 0.00 H ATOM 3164 P G B 3 16.551 2.813 -5.579 1.00 0.00 P ATOM 3165 O1P G B 3 17.811 2.288 -6.165 1.00 0.00 O ATOM 3166 O2P G B 3 16.596 3.586 -4.312 1.00 0.00 O ATOM 3167 O5* G B 3 15.825 3.711 -6.678 1.00 0.00 O ATOM 3168 C5* G B 3 14.406 3.876 -6.673 1.00 0.00 C ATOM 3169 C4* G B 3 14.035 5.207 -7.284 1.00 0.00 C ATOM 3170 O4* G B 3 14.783 5.368 -8.513 1.00 0.00 O ATOM 3171 C3* G B 3 12.557 5.350 -7.657 1.00 0.00 C ATOM 3172 O3* G B 3 11.906 6.260 -6.766 1.00 0.00 O ATOM 3173 C2* G B 3 12.582 5.918 -9.065 1.00 0.00 C ATOM 3174 C1* G B 3 13.892 5.395 -9.609 1.00 0.00 C ATOM 3175 N9 G B 3 13.821 4.050 -10.168 1.00 0.00 N ATOM 3176 C8 G B 3 12.987 3.035 -9.770 1.00 0.00 C ATOM 3177 N7 G B 3 13.148 1.937 -10.457 1.00 0.00 N ATOM 3178 C5 G B 3 14.150 2.246 -11.367 1.00 0.00 C ATOM 3179 C6 G B 3 14.754 1.452 -12.376 1.00 0.00 C ATOM 3180 O6 G B 3 14.515 0.276 -12.677 1.00 0.00 O ATOM 3181 N1 G B 3 15.730 2.160 -13.070 1.00 0.00 N ATOM 3182 C2 G B 3 16.081 3.465 -12.825 1.00 0.00 C ATOM 3183 N2 G B 3 17.048 3.973 -13.604 1.00 0.00 N ATOM 3184 N3 G B 3 15.528 4.216 -11.887 1.00 0.00 N ATOM 3185 C4 G B 3 14.577 3.547 -11.201 1.00 0.00 C ATOM 3186 1H5* G B 3 14.036 3.836 -5.650 1.00 0.00 H ATOM 3187 2H5* G B 3 13.944 3.078 -7.253 1.00 0.00 H ATOM 3188 H4* G B 3 14.248 5.981 -6.544 1.00 0.00 H ATOM 3189 H3* G B 3 12.050 4.389 -7.620 1.00 0.00 H ATOM 3190 H1* G B 3 14.300 6.066 -10.361 1.00 0.00 H ATOM 3191 H8 G B 3 12.270 3.137 -8.969 1.00 0.00 H ATOM 3192 H1 G B 3 16.217 1.676 -13.811 1.00 0.00 H ATOM 3193 1H2 G B 3 17.354 4.927 -13.476 1.00 0.00 H ATOM 3194 2H2 G B 3 17.473 3.398 -14.318 1.00 0.00 H ATOM 3195 1H2* G B 3 11.727 5.575 -9.646 1.00 0.00 H ATOM 3196 2H2* G B 3 12.554 7.006 -9.054 1.00 0.00 H ATOM 3197 P T B 4 12.264 7.827 -6.828 1.00 0.00 P ATOM 3198 O1P T B 4 13.579 7.956 -7.504 1.00 0.00 O ATOM 3199 O2P T B 4 12.078 8.401 -5.471 1.00 0.00 O ATOM 3200 O5* T B 4 11.151 8.441 -7.791 1.00 0.00 O ATOM 3201 C5* T B 4 10.091 9.240 -7.269 1.00 0.00 C ATOM 3202 C4* T B 4 8.760 8.739 -7.778 1.00 0.00 C ATOM 3203 O4* T B 4 8.712 8.859 -9.213 1.00 0.00 O ATOM 3204 C3* T B 4 8.491 7.267 -7.500 1.00 0.00 C ATOM 3205 O3* T B 4 7.852 7.114 -6.228 1.00 0.00 O ATOM 3206 C2* T B 4 7.565 6.853 -8.628 1.00 0.00 C ATOM 3207 C1* T B 4 7.858 7.856 -9.745 1.00 0.00 C ATOM 3208 N1 T B 4 8.535 7.257 -10.898 1.00 0.00 N ATOM 3209 C2 T B 4 8.374 7.815 -12.145 1.00 0.00 C ATOM 3210 O2 T B 4 7.677 8.793 -12.354 1.00 0.00 O ATOM 3211 N3 T B 4 9.063 7.178 -13.146 1.00 0.00 N ATOM 3212 C4 T B 4 9.876 6.067 -13.021 1.00 0.00 C ATOM 3213 O4 T B 4 10.447 5.613 -14.009 1.00 0.00 O ATOM 3214 C5 T B 4 9.991 5.539 -11.680 1.00 0.00 C ATOM 3215 C5M T B 4 10.859 4.348 -11.440 1.00 0.00 C ATOM 3216 C6 T B 4 9.323 6.151 -10.698 1.00 0.00 C ATOM 3217 1H5* T B 4 10.224 10.277 -7.577 1.00 0.00 H ATOM 3218 2H5* T B 4 10.094 9.185 -6.181 1.00 0.00 H ATOM 3219 H4* T B 4 7.979 9.301 -7.271 1.00 0.00 H ATOM 3220 H3* T B 4 9.411 6.697 -7.510 1.00 0.00 H ATOM 3221 1H2* T B 4 7.760 5.827 -8.937 1.00 0.00 H ATOM 3222 2H2* T B 4 6.526 6.901 -8.323 1.00 0.00 H ATOM 3223 H1* T B 4 6.946 8.334 -10.085 1.00 0.00 H ATOM 3224 H3 T B 4 8.970 7.562 -14.075 1.00 0.00 H ATOM 3225 1H5M T B 4 10.489 3.503 -12.019 1.00 0.00 H ATOM 3226 2H5M T B 4 10.840 4.097 -10.378 1.00 0.00 H ATOM 3227 3H5M T B 4 11.881 4.575 -11.740 1.00 0.00 H ATOM 3228 H6 T B 4 9.401 5.753 -9.686 1.00 0.00 H ATOM 3229 P G B 5 8.592 7.629 -4.896 1.00 0.00 P ATOM 3230 O1P G B 5 10.049 7.422 -5.092 1.00 0.00 O ATOM 3231 O2P G B 5 7.918 7.012 -3.725 1.00 0.00 O ATOM 3232 O5* G B 5 8.305 9.195 -4.871 1.00 0.00 O ATOM 3233 C5* G B 5 8.953 10.046 -3.923 1.00 0.00 C ATOM 3234 C4* G B 5 9.299 11.371 -4.562 1.00 0.00 C ATOM 3235 O4* G B 5 9.264 12.419 -3.573 1.00 0.00 O ATOM 3236 C3* G B 5 10.688 11.451 -5.182 1.00 0.00 C ATOM 3237 O3* G B 5 10.660 12.260 -6.362 1.00 0.00 O ATOM 3238 C2* G B 5 11.532 12.100 -4.101 1.00 0.00 C ATOM 3239 C1* G B 5 10.553 12.518 -3.017 1.00 0.00 C ATOM 3240 N9 G B 5 10.604 11.651 -1.854 1.00 0.00 N ATOM 3241 C8 G B 5 11.105 10.393 -1.867 1.00 0.00 C ATOM 3242 N7 G B 5 11.050 9.795 -0.708 1.00 0.00 N ATOM 3243 C5 G B 5 10.468 10.741 0.128 1.00 0.00 C ATOM 3244 C6 G B 5 10.150 10.678 1.509 1.00 0.00 C ATOM 3245 O6 G B 5 10.324 9.742 2.300 1.00 0.00 O ATOM 3246 N1 G B 5 9.573 11.863 1.954 1.00 0.00 N ATOM 3247 C2 G B 5 9.333 12.967 1.172 1.00 0.00 C ATOM 3248 N2 G B 5 8.767 14.015 1.787 1.00 0.00 N ATOM 3249 N3 G B 5 9.626 13.038 -0.117 1.00 0.00 N ATOM 3250 C4 G B 5 10.187 11.896 -0.568 1.00 0.00 C ATOM 3251 1H5* G B 5 9.868 9.570 -3.574 1.00 0.00 H ATOM 3252 2H5* G B 5 8.293 10.220 -3.074 1.00 0.00 H ATOM 3253 H4* G B 5 8.609 11.530 -5.368 1.00 0.00 H ATOM 3254 H3* G B 5 11.058 10.461 -5.437 1.00 0.00 H ATOM 3255 H1* G B 5 10.727 13.532 -2.705 1.00 0.00 H ATOM 3256 H8 G B 5 11.509 9.952 -2.762 1.00 0.00 H ATOM 3257 H1 G B 5 9.309 11.916 2.928 1.00 0.00 H ATOM 3258 1H2 G B 5 8.567 14.858 1.268 1.00 0.00 H ATOM 3259 2H2 G B 5 8.542 13.961 2.770 1.00 0.00 H ATOM 3260 1H2* G B 5 12.279 11.401 -3.729 1.00 0.00 H ATOM 3261 2H2* G B 5 12.057 12.977 -4.481 1.00 0.00 H ATOM 3262 P G B 6 10.010 13.729 -6.308 1.00 0.00 P ATOM 3263 O1P G B 6 10.121 14.339 -7.657 1.00 0.00 O ATOM 3264 O2P G B 6 10.591 14.431 -5.135 1.00 0.00 O ATOM 3265 O5* G B 6 8.469 13.459 -6.008 1.00 0.00 O ATOM 3266 C5* G B 6 7.792 14.162 -4.966 1.00 0.00 C ATOM 3267 C4* G B 6 6.328 13.795 -4.959 1.00 0.00 C ATOM 3268 O4* G B 6 6.141 12.603 -4.163 1.00 0.00 O ATOM 3269 C3* G B 6 5.403 14.834 -4.336 1.00 0.00 C ATOM 3270 O3* G B 6 4.975 15.784 -5.317 1.00 0.00 O ATOM 3271 C2* G B 6 4.240 13.988 -3.851 1.00 0.00 C ATOM 3272 C1* G B 6 4.907 12.674 -3.461 1.00 0.00 C ATOM 3273 N9 G B 6 5.190 12.578 -2.035 1.00 0.00 N ATOM 3274 C8 G B 6 4.782 13.460 -1.071 1.00 0.00 C ATOM 3275 N7 G B 6 5.180 13.135 0.129 1.00 0.00 N ATOM 3276 C5 G B 6 5.895 11.960 -0.057 1.00 0.00 C ATOM 3277 C6 G B 6 6.568 11.135 0.881 1.00 0.00 C ATOM 3278 O6 G B 6 6.669 11.283 2.104 1.00 0.00 O ATOM 3279 N1 G B 6 7.164 10.040 0.264 1.00 0.00 N ATOM 3280 C2 G B 6 7.119 9.772 -1.082 1.00 0.00 C ATOM 3281 N2 G B 6 7.757 8.663 -1.484 1.00 0.00 N ATOM 3282 N3 G B 6 6.497 10.532 -1.968 1.00 0.00 N ATOM 3283 C4 G B 6 5.911 11.602 -1.389 1.00 0.00 C ATOM 3284 1H5* G B 6 7.891 15.235 -5.125 1.00 0.00 H ATOM 3285 2H5* G B 6 8.231 13.901 -4.004 1.00 0.00 H ATOM 3286 H4* G B 6 6.009 13.673 -5.995 1.00 0.00 H ATOM 3287 H3* G B 6 5.895 15.355 -3.517 1.00 0.00 H ATOM 3288 H1* G B 6 4.297 11.819 -3.754 1.00 0.00 H ATOM 3289 H8 G B 6 4.188 14.333 -1.289 1.00 0.00 H ATOM 3290 H1 G B 6 7.668 9.392 0.852 1.00 0.00 H ATOM 3291 1H2 G B 6 7.763 8.407 -2.461 1.00 0.00 H ATOM 3292 2H2 G B 6 8.231 8.082 -0.807 1.00 0.00 H ATOM 3293 1H2* G B 6 3.731 14.458 -3.012 1.00 0.00 H ATOM 3294 2H2* G B 6 3.504 13.839 -4.634 1.00 0.00 H ATOM 3295 P G B 7 4.795 17.329 -4.906 1.00 0.00 P ATOM 3296 O1P G B 7 4.340 18.064 -6.115 1.00 0.00 O ATOM 3297 O2P G B 7 6.026 17.768 -4.202 1.00 0.00 O ATOM 3298 O5* G B 7 3.596 17.312 -3.858 1.00 0.00 O ATOM 3299 C5* G B 7 3.066 18.525 -3.320 1.00 0.00 C ATOM 3300 C4* G B 7 1.914 18.216 -2.393 1.00 0.00 C ATOM 3301 O4* G B 7 1.876 16.796 -2.177 1.00 0.00 O ATOM 3302 C3* G B 7 1.993 18.834 -0.999 1.00 0.00 C ATOM 3303 O3* G B 7 1.180 20.009 -0.944 1.00 0.00 O ATOM 3304 C2* G B 7 1.446 17.755 -0.082 1.00 0.00 C ATOM 3305 C1* G B 7 1.146 16.578 -0.996 1.00 0.00 C ATOM 3306 N9 G B 7 1.561 15.303 -0.435 1.00 0.00 N ATOM 3307 C8 G B 7 2.086 15.124 0.809 1.00 0.00 C ATOM 3308 N7 G B 7 2.371 13.881 1.078 1.00 0.00 N ATOM 3309 C5 G B 7 2.010 13.196 -0.074 1.00 0.00 C ATOM 3310 C6 G B 7 2.084 11.818 -0.382 1.00 0.00 C ATOM 3311 O6 G B 7 2.496 10.894 0.326 1.00 0.00 O ATOM 3312 N1 G B 7 1.613 11.557 -1.665 1.00 0.00 N ATOM 3313 C2 G B 7 1.131 12.502 -2.538 1.00 0.00 C ATOM 3314 N2 G B 7 0.726 12.051 -3.733 1.00 0.00 N ATOM 3315 N3 G B 7 1.056 13.791 -2.260 1.00 0.00 N ATOM 3316 C4 G B 7 1.508 14.065 -1.020 1.00 0.00 C ATOM 3317 1H5* G B 7 2.712 19.163 -4.129 1.00 0.00 H ATOM 3318 2H5* G B 7 3.843 19.050 -2.763 1.00 0.00 H ATOM 3319 H4* G B 7 1.003 18.599 -2.844 1.00 0.00 H ATOM 3320 H3* G B 7 3.009 19.094 -0.738 1.00 0.00 H ATOM 3321 H1* G B 7 0.088 16.529 -1.247 1.00 0.00 H ATOM 3322 H8 G B 7 2.241 15.938 1.493 1.00 0.00 H ATOM 3323 H1 G B 7 1.621 10.601 -1.986 1.00 0.00 H ATOM 3324 1H2 G B 7 0.362 12.695 -4.419 1.00 0.00 H ATOM 3325 2H2 G B 7 0.785 11.065 -3.947 1.00 0.00 H ATOM 3326 1H2* G B 7 2.165 17.501 0.693 1.00 0.00 H ATOM 3327 2H2* G B 7 0.532 18.079 0.414 1.00 0.00 H ATOM 3328 P T B 8 -0.405 19.866 -0.743 1.00 0.00 P ATOM 3329 O1P T B 8 -0.975 19.189 -1.936 1.00 0.00 O ATOM 3330 O2P T B 8 -0.923 21.198 -0.338 1.00 0.00 O ATOM 3331 O5* T B 8 -0.540 18.884 0.503 1.00 0.00 O ATOM 3332 C5* T B 8 -1.341 19.240 1.614 1.00 0.00 C ATOM 3333 C4* T B 8 -0.922 18.476 2.848 1.00 0.00 C ATOM 3334 O4* T B 8 0.227 17.649 2.537 1.00 0.00 O ATOM 3335 C3* T B 8 -0.523 19.386 4.005 1.00 0.00 C ATOM 3336 O3* T B 8 -1.465 19.270 5.074 1.00 0.00 O ATOM 3337 C2* T B 8 0.832 18.879 4.454 1.00 0.00 C ATOM 3338 C1* T B 8 1.332 17.964 3.366 1.00 0.00 C ATOM 3339 N1 T B 8 2.364 18.579 2.536 1.00 0.00 N ATOM 3340 C2 T B 8 3.605 17.997 2.430 1.00 0.00 C ATOM 3341 O2 T B 8 3.903 16.950 2.983 1.00 0.00 O ATOM 3342 N3 T B 8 4.491 18.691 1.646 1.00 0.00 N ATOM 3343 C4 T B 8 4.256 19.874 0.976 1.00 0.00 C ATOM 3344 O4 T B 8 5.150 20.387 0.307 1.00 0.00 O ATOM 3345 C5 T B 8 2.922 20.412 1.126 1.00 0.00 C ATOM 3346 C5M T B 8 2.552 21.655 0.383 1.00 0.00 C ATOM 3347 C6 T B 8 2.053 19.741 1.891 1.00 0.00 C ATOM 3348 1H5* T B 8 -2.384 19.027 1.400 1.00 0.00 H ATOM 3349 2H5* T B 8 -1.227 20.298 1.801 1.00 0.00 H ATOM 3350 H4* T B 8 -1.787 17.911 3.194 1.00 0.00 H ATOM 3351 H3* T B 8 -0.481 20.422 3.686 1.00 0.00 H ATOM 3352 1H2* T B 8 1.510 19.697 4.644 1.00 0.00 H ATOM 3353 2H2* T B 8 0.756 18.303 5.357 1.00 0.00 H ATOM 3354 H1* T B 8 1.725 17.042 3.784 1.00 0.00 H ATOM 3355 H3 T B 8 5.412 18.289 1.547 1.00 0.00 H ATOM 3356 1H5M T B 8 1.991 22.317 1.041 1.00 0.00 H ATOM 3357 2H5M T B 8 3.456 22.158 0.042 1.00 0.00 H ATOM 3358 3H5M T B 8 1.937 21.390 -0.477 1.00 0.00 H ATOM 3359 H6 T B 8 1.045 20.132 2.014 1.00 0.00 H ATOM 3360 P G B 9 -1.812 20.561 5.967 1.00 0.00 P ATOM 3361 O1P G B 9 -0.534 21.270 6.229 1.00 0.00 O ATOM 3362 O2P G B 9 -2.666 20.143 7.107 1.00 0.00 O ATOM 3363 O5* G B 9 -2.689 21.466 4.994 1.00 0.00 O ATOM 3364 C5* G B 9 -3.938 21.999 5.421 1.00 0.00 C ATOM 3365 C4* G B 9 -5.053 21.023 5.128 1.00 0.00 C ATOM 3366 O4* G B 9 -5.789 21.499 3.982 1.00 0.00 O ATOM 3367 C3* G B 9 -4.614 19.590 4.792 1.00 0.00 C ATOM 3368 O3* G B 9 -5.113 18.675 5.775 1.00 0.00 O ATOM 3369 C2* G B 9 -5.252 19.304 3.445 1.00 0.00 C ATOM 3370 C1* G B 9 -5.491 20.680 2.880 1.00 0.00 C ATOM 3371 N9 G B 9 -4.358 21.275 2.185 1.00 0.00 N ATOM 3372 C8 G B 9 -3.038 21.153 2.522 1.00 0.00 C ATOM 3373 N7 G B 9 -2.239 21.817 1.731 1.00 0.00 N ATOM 3374 C5 G B 9 -3.089 22.407 0.806 1.00 0.00 C ATOM 3375 C6 G B 9 -2.803 23.245 -0.302 1.00 0.00 C ATOM 3376 O6 G B 9 -1.704 23.647 -0.701 1.00 0.00 O ATOM 3377 N1 G B 9 -3.963 23.619 -0.974 1.00 0.00 N ATOM 3378 C2 G B 9 -5.235 23.235 -0.625 1.00 0.00 C ATOM 3379 N2 G B 9 -6.226 23.699 -1.401 1.00 0.00 N ATOM 3380 N3 G B 9 -5.515 22.455 0.406 1.00 0.00 N ATOM 3381 C4 G B 9 -4.403 22.080 1.072 1.00 0.00 C ATOM 3382 1H5* G B 9 -4.136 22.935 4.897 1.00 0.00 H ATOM 3383 2H5* G B 9 -3.907 22.192 6.494 1.00 0.00 H ATOM 3384 H4* G B 9 -5.665 20.958 6.020 1.00 0.00 H ATOM 3385 H3* G B 9 -3.531 19.514 4.749 1.00 0.00 H ATOM 3386 H1* G B 9 -6.346 20.679 2.222 1.00 0.00 H ATOM 3387 H8 G B 9 -2.687 20.544 3.347 1.00 0.00 H ATOM 3388 H1 G B 9 -3.862 24.220 -1.779 1.00 0.00 H ATOM 3389 1H2 G B 9 -7.184 23.453 -1.200 1.00 0.00 H ATOM 3390 2H2 G B 9 -6.013 24.291 -2.192 1.00 0.00 H ATOM 3391 1H2* G B 9 -4.606 18.698 2.811 1.00 0.00 H ATOM 3392 2H2* G B 9 -6.189 18.768 3.561 1.00 0.00 H ATOM 3393 P T B 10 -5.835 17.310 5.310 1.00 0.00 P ATOM 3394 O1P T B 10 -6.449 16.681 6.506 1.00 0.00 O ATOM 3395 O2P T B 10 -4.847 16.545 4.509 1.00 0.00 O ATOM 3396 O5* T B 10 -7.010 17.785 4.343 1.00 0.00 O ATOM 3397 C5* T B 10 -8.382 17.555 4.674 1.00 0.00 C ATOM 3398 C4* T B 10 -9.267 18.543 3.949 1.00 0.00 C ATOM 3399 O4* T B 10 -9.979 19.335 4.916 1.00 0.00 O ATOM 3400 C3* T B 10 -8.529 19.561 3.096 1.00 0.00 C ATOM 3401 O3* T B 10 -9.385 20.099 2.088 1.00 0.00 O ATOM 3402 C2* T B 10 -8.156 20.623 4.105 1.00 0.00 C ATOM 3403 C1* T B 10 -9.215 20.496 5.195 1.00 0.00 C ATOM 3404 N1 T B 10 -8.677 20.356 6.549 1.00 0.00 N ATOM 3405 C2 T B 10 -9.382 20.887 7.604 1.00 0.00 C ATOM 3406 O2 T B 10 -10.430 21.495 7.467 1.00 0.00 O ATOM 3407 N3 T B 10 -8.811 20.676 8.832 1.00 0.00 N ATOM 3408 C4 T B 10 -7.642 19.997 9.099 1.00 0.00 C ATOM 3409 O4 T B 10 -7.258 19.873 10.259 1.00 0.00 O ATOM 3410 C5 T B 10 -6.954 19.468 7.941 1.00 0.00 C ATOM 3411 C5M T B 10 -5.766 18.587 8.160 1.00 0.00 C ATOM 3412 C6 T B 10 -7.493 19.690 6.730 1.00 0.00 C ATOM 3413 1H5* T B 10 -8.523 17.671 5.748 1.00 0.00 H ATOM 3414 2H5* T B 10 -8.667 16.545 4.385 1.00 0.00 H ATOM 3415 H4* T B 10 -9.916 17.991 3.282 1.00 0.00 H ATOM 3416 H3* T B 10 -7.655 19.123 2.632 1.00 0.00 H ATOM 3417 1H2* T B 10 -7.155 20.467 4.484 1.00 0.00 H ATOM 3418 2H2* T B 10 -8.190 21.611 3.663 1.00 0.00 H ATOM 3419 H1* T B 10 -9.878 21.342 5.178 1.00 0.00 H ATOM 3420 H3 T B 10 -9.300 21.063 9.627 1.00 0.00 H ATOM 3421 1H5M T B 10 -5.092 19.055 8.878 1.00 0.00 H ATOM 3422 2H5M T B 10 -6.097 17.624 8.547 1.00 0.00 H ATOM 3423 3H5M T B 10 -5.244 18.436 7.217 1.00 0.00 H ATOM 3424 H6 T B 10 -6.962 19.347 5.839 1.00 0.00 H ATOM 3425 P G B 11 -9.019 19.893 0.538 1.00 0.00 P ATOM 3426 O1P G B 11 -8.819 18.442 0.293 1.00 0.00 O ATOM 3427 O2P G B 11 -7.933 20.850 0.207 1.00 0.00 O ATOM 3428 O5* G B 11 -10.334 20.353 -0.234 1.00 0.00 O ATOM 3429 C5* G B 11 -11.495 20.777 0.480 1.00 0.00 C ATOM 3430 C4* G B 11 -11.794 19.816 1.607 1.00 0.00 C ATOM 3431 O4* G B 11 -11.768 20.515 2.864 1.00 0.00 O ATOM 3432 C3* G B 11 -13.171 19.170 1.562 1.00 0.00 C ATOM 3433 O3* G B 11 -13.145 18.003 0.737 1.00 0.00 O ATOM 3434 C2* G B 11 -13.425 18.822 3.016 1.00 0.00 C ATOM 3435 C1* G B 11 -12.517 19.764 3.804 1.00 0.00 C ATOM 3436 N9 G B 11 -13.236 20.702 4.653 1.00 0.00 N ATOM 3437 C8 G B 11 -14.540 20.600 5.050 1.00 0.00 C ATOM 3438 N7 G B 11 -14.930 21.589 5.808 1.00 0.00 N ATOM 3439 C5 G B 11 -13.805 22.395 5.917 1.00 0.00 C ATOM 3440 C6 G B 11 -13.609 23.616 6.614 1.00 0.00 C ATOM 3441 O6 G B 11 -14.422 24.250 7.298 1.00 0.00 O ATOM 3442 N1 G B 11 -12.312 24.092 6.458 1.00 0.00 N ATOM 3443 C2 G B 11 -11.328 23.476 5.725 1.00 0.00 C ATOM 3444 N2 G B 11 -10.139 24.092 5.695 1.00 0.00 N ATOM 3445 N3 G B 11 -11.497 22.339 5.070 1.00 0.00 N ATOM 3446 C4 G B 11 -12.749 21.859 5.210 1.00 0.00 C ATOM 3447 1H5* G B 11 -12.349 20.809 -0.196 1.00 0.00 H ATOM 3448 2H5* G B 11 -11.329 21.771 0.895 1.00 0.00 H ATOM 3449 H4* G B 11 -11.070 19.006 1.559 1.00 0.00 H ATOM 3450 H3* G B 11 -13.917 19.861 1.183 1.00 0.00 H ATOM 3451 H1* G B 11 -11.822 19.200 4.422 1.00 0.00 H ATOM 3452 H8 G B 11 -15.177 19.779 4.763 1.00 0.00 H ATOM 3453 H1 G B 11 -12.070 24.959 6.916 1.00 0.00 H ATOM 3454 1H2 G B 11 -9.374 23.687 5.172 1.00 0.00 H ATOM 3455 2H2 G B 11 -10.006 24.960 6.195 1.00 0.00 H ATOM 3456 H3T G B 11 -12.706 18.248 -0.081 1.00 0.00 H ATOM 3457 1H2* G B 11 -14.474 18.952 3.272 1.00 0.00 H ATOM 3458 2H2* G B 11 -13.161 17.785 3.227 1.00 0.00 H TER 3459 G B 11 ENDMDL MODEL 10 ATOM 1 N LYS A 5 11.786 -17.782 -9.040 1.00 0.00 N ATOM 2 CA LYS A 5 10.748 -18.014 -7.994 1.00 0.00 C ATOM 3 C LYS A 5 11.389 -18.001 -6.603 1.00 0.00 C ATOM 4 O LYS A 5 12.049 -18.941 -6.206 1.00 0.00 O ATOM 5 CB LYS A 5 10.170 -19.395 -8.305 1.00 0.00 C ATOM 6 CG LYS A 5 8.930 -19.241 -9.188 1.00 0.00 C ATOM 7 CD LYS A 5 7.671 -19.423 -8.337 1.00 0.00 C ATOM 8 CE LYS A 5 7.113 -20.834 -8.537 1.00 0.00 C ATOM 9 NZ LYS A 5 6.102 -20.696 -9.624 1.00 0.00 N ATOM 10 H LYS A 5 11.521 -17.501 -9.941 1.00 0.00 H ATOM 11 HA LYS A 5 9.973 -17.266 -8.058 1.00 0.00 H ATOM 12 1HB LYS A 5 10.911 -19.988 -8.822 1.00 0.00 H ATOM 13 2HB LYS A 5 9.895 -19.887 -7.384 1.00 0.00 H ATOM 14 1HG LYS A 5 8.926 -18.257 -9.632 1.00 0.00 H ATOM 15 2HG LYS A 5 8.947 -19.989 -9.966 1.00 0.00 H ATOM 16 1HD LYS A 5 7.917 -19.278 -7.295 1.00 0.00 H ATOM 17 2HD LYS A 5 6.928 -18.699 -8.635 1.00 0.00 H ATOM 18 1HE LYS A 5 7.901 -21.511 -8.837 1.00 0.00 H ATOM 19 2HE LYS A 5 6.638 -21.184 -7.634 1.00 0.00 H ATOM 20 1HZ LYS A 5 5.296 -20.136 -9.280 1.00 0.00 H ATOM 21 2HZ LYS A 5 5.771 -21.640 -9.911 1.00 0.00 H ATOM 22 3HZ LYS A 5 6.532 -20.216 -10.439 1.00 0.00 H ATOM 23 N MET A 6 11.201 -16.945 -5.860 1.00 0.00 N ATOM 24 CA MET A 6 11.802 -16.875 -4.496 1.00 0.00 C ATOM 25 C MET A 6 10.854 -17.498 -3.467 1.00 0.00 C ATOM 26 O MET A 6 9.823 -18.044 -3.808 1.00 0.00 O ATOM 27 CB MET A 6 11.981 -15.382 -4.219 1.00 0.00 C ATOM 28 CG MET A 6 13.225 -14.871 -4.947 1.00 0.00 C ATOM 29 SD MET A 6 12.827 -13.331 -5.809 1.00 0.00 S ATOM 30 CE MET A 6 14.526 -12.825 -6.164 1.00 0.00 C ATOM 31 H MET A 6 10.666 -16.197 -6.199 1.00 0.00 H ATOM 32 HA MET A 6 12.759 -17.372 -4.478 1.00 0.00 H ATOM 33 1HB MET A 6 11.112 -14.846 -4.573 1.00 0.00 H ATOM 34 2HB MET A 6 12.096 -15.223 -3.157 1.00 0.00 H ATOM 35 1HG MET A 6 14.013 -14.692 -4.232 1.00 0.00 H ATOM 36 2HG MET A 6 13.550 -15.611 -5.665 1.00 0.00 H ATOM 37 1HE MET A 6 15.200 -13.638 -5.930 1.00 0.00 H ATOM 38 2HE MET A 6 14.781 -11.966 -5.564 1.00 0.00 H ATOM 39 3HE MET A 6 14.612 -12.568 -7.212 1.00 0.00 H ATOM 40 N ALA A 7 11.194 -17.418 -2.209 1.00 0.00 N ATOM 41 CA ALA A 7 10.313 -18.002 -1.157 1.00 0.00 C ATOM 42 C ALA A 7 10.914 -17.757 0.230 1.00 0.00 C ATOM 43 O ALA A 7 12.066 -17.392 0.362 1.00 0.00 O ATOM 44 CB ALA A 7 10.264 -19.499 -1.462 1.00 0.00 C ATOM 45 H ALA A 7 12.029 -16.971 -1.956 1.00 0.00 H ATOM 46 HA ALA A 7 9.322 -17.581 -1.219 1.00 0.00 H ATOM 47 1HB ALA A 7 9.463 -19.699 -2.158 1.00 0.00 H ATOM 48 2HB ALA A 7 10.091 -20.048 -0.548 1.00 0.00 H ATOM 49 3HB ALA A 7 11.204 -19.808 -1.895 1.00 0.00 H ATOM 50 N ARG A 8 10.144 -17.955 1.263 1.00 0.00 N ATOM 51 CA ARG A 8 10.671 -17.736 2.641 1.00 0.00 C ATOM 52 C ARG A 8 11.202 -16.307 2.781 1.00 0.00 C ATOM 53 O ARG A 8 11.493 -15.642 1.806 1.00 0.00 O ATOM 54 CB ARG A 8 11.810 -18.746 2.794 1.00 0.00 C ATOM 55 CG ARG A 8 11.242 -20.104 3.209 1.00 0.00 C ATOM 56 CD ARG A 8 11.778 -20.479 4.593 1.00 0.00 C ATOM 57 NE ARG A 8 13.070 -21.170 4.329 1.00 0.00 N ATOM 58 CZ ARG A 8 14.129 -20.865 5.028 1.00 0.00 C ATOM 59 NH1 ARG A 8 14.016 -20.600 6.301 1.00 0.00 N ATOM 60 NH2 ARG A 8 15.300 -20.826 4.455 1.00 0.00 N ATOM 61 H ARG A 8 9.217 -18.250 1.134 1.00 0.00 H ATOM 62 HA ARG A 8 9.904 -17.928 3.374 1.00 0.00 H ATOM 63 1HB ARG A 8 12.331 -18.846 1.853 1.00 0.00 H ATOM 64 2HB ARG A 8 12.498 -18.399 3.550 1.00 0.00 H ATOM 65 1HG ARG A 8 10.164 -20.050 3.241 1.00 0.00 H ATOM 66 2HG ARG A 8 11.544 -20.854 2.493 1.00 0.00 H ATOM 67 1HD ARG A 8 11.938 -19.588 5.186 1.00 0.00 H ATOM 68 2HD ARG A 8 11.096 -21.149 5.093 1.00 0.00 H ATOM 69 HE ARG A 8 13.125 -21.853 3.629 1.00 0.00 H ATOM 70 1HH1 ARG A 8 13.118 -20.632 6.740 1.00 0.00 H ATOM 71 2HH1 ARG A 8 14.826 -20.366 6.838 1.00 0.00 H ATOM 72 1HH2 ARG A 8 15.387 -21.032 3.480 1.00 0.00 H ATOM 73 2HH2 ARG A 8 16.111 -20.590 4.990 1.00 0.00 H ATOM 74 N LYS A 9 11.338 -15.832 3.990 1.00 0.00 N ATOM 75 CA LYS A 9 11.857 -14.451 4.192 1.00 0.00 C ATOM 76 C LYS A 9 10.955 -13.430 3.494 1.00 0.00 C ATOM 77 O LYS A 9 9.867 -13.744 3.056 1.00 0.00 O ATOM 78 CB LYS A 9 13.242 -14.458 3.549 1.00 0.00 C ATOM 79 CG LYS A 9 14.298 -14.140 4.606 1.00 0.00 C ATOM 80 CD LYS A 9 15.299 -15.294 4.689 1.00 0.00 C ATOM 81 CE LYS A 9 16.716 -14.757 4.475 1.00 0.00 C ATOM 82 NZ LYS A 9 16.718 -14.222 3.085 1.00 0.00 N ATOM 83 H LYS A 9 11.104 -16.386 4.763 1.00 0.00 H ATOM 84 HA LYS A 9 11.941 -14.226 5.244 1.00 0.00 H ATOM 85 1HB LYS A 9 13.436 -15.434 3.126 1.00 0.00 H ATOM 86 2HB LYS A 9 13.280 -13.713 2.768 1.00 0.00 H ATOM 87 1HG LYS A 9 14.816 -13.231 4.334 1.00 0.00 H ATOM 88 2HG LYS A 9 13.821 -14.010 5.565 1.00 0.00 H ATOM 89 1HD LYS A 9 15.230 -15.762 5.661 1.00 0.00 H ATOM 90 2HD LYS A 9 15.072 -16.020 3.923 1.00 0.00 H ATOM 91 1HE LYS A 9 16.930 -13.970 5.185 1.00 0.00 H ATOM 92 2HE LYS A 9 17.438 -15.553 4.565 1.00 0.00 H ATOM 93 1HZ LYS A 9 17.631 -14.429 2.636 1.00 0.00 H ATOM 94 2HZ LYS A 9 16.567 -13.192 3.110 1.00 0.00 H ATOM 95 3HZ LYS A 9 15.956 -14.670 2.539 1.00 0.00 H ATOM 96 N ASP A 10 11.406 -12.211 3.385 1.00 0.00 N ATOM 97 CA ASP A 10 10.581 -11.167 2.713 1.00 0.00 C ATOM 98 C ASP A 10 9.142 -11.210 3.235 1.00 0.00 C ATOM 99 O ASP A 10 8.211 -11.395 2.478 1.00 0.00 O ATOM 100 CB ASP A 10 10.626 -11.525 1.226 1.00 0.00 C ATOM 101 CG ASP A 10 11.093 -10.310 0.423 1.00 0.00 C ATOM 102 OD1 ASP A 10 11.578 -10.505 -0.681 1.00 0.00 O ATOM 103 OD2 ASP A 10 10.958 -9.207 0.923 1.00 0.00 O ATOM 104 H ASP A 10 12.289 -11.982 3.744 1.00 0.00 H ATOM 105 HA ASP A 10 11.009 -10.191 2.868 1.00 0.00 H ATOM 106 1HB ASP A 10 11.315 -12.344 1.074 1.00 0.00 H ATOM 107 2HB ASP A 10 9.641 -11.817 0.896 1.00 0.00 H ATOM 108 N PRO A 11 9.013 -11.035 4.522 1.00 0.00 N ATOM 109 CA PRO A 11 7.678 -11.051 5.163 1.00 0.00 C ATOM 110 C PRO A 11 6.967 -9.712 4.946 1.00 0.00 C ATOM 111 O PRO A 11 7.355 -8.918 4.112 1.00 0.00 O ATOM 112 CB PRO A 11 7.995 -11.256 6.640 1.00 0.00 C ATOM 113 CG PRO A 11 9.386 -10.733 6.825 1.00 0.00 C ATOM 114 CD PRO A 11 10.089 -10.811 5.491 1.00 0.00 C ATOM 115 HA PRO A 11 7.082 -11.868 4.792 1.00 0.00 H ATOM 116 1HB PRO A 11 7.299 -10.698 7.252 1.00 0.00 H ATOM 117 2HB PRO A 11 7.960 -12.304 6.891 1.00 0.00 H ATOM 118 1HG PRO A 11 9.349 -9.706 7.162 1.00 0.00 H ATOM 119 2HG PRO A 11 9.913 -11.336 7.547 1.00 0.00 H ATOM 120 1HD PRO A 11 10.603 -9.882 5.281 1.00 0.00 H ATOM 121 2HD PRO A 11 10.781 -11.639 5.476 1.00 0.00 H ATOM 122 N THR A 12 5.932 -9.453 5.697 1.00 0.00 N ATOM 123 CA THR A 12 5.200 -8.164 5.541 1.00 0.00 C ATOM 124 C THR A 12 5.206 -7.394 6.859 1.00 0.00 C ATOM 125 O THR A 12 5.214 -7.969 7.929 1.00 0.00 O ATOM 126 CB THR A 12 3.770 -8.548 5.162 1.00 0.00 C ATOM 127 OG1 THR A 12 2.909 -7.443 5.398 1.00 0.00 O ATOM 128 CG2 THR A 12 3.310 -9.742 6.002 1.00 0.00 C ATOM 129 H THR A 12 5.638 -10.105 6.366 1.00 0.00 H ATOM 130 HA THR A 12 5.642 -7.572 4.756 1.00 0.00 H ATOM 131 HB THR A 12 3.736 -8.811 4.122 1.00 0.00 H ATOM 132 HG1 THR A 12 2.058 -7.784 5.682 1.00 0.00 H ATOM 133 1HG2 THR A 12 3.674 -10.656 5.558 1.00 0.00 H ATOM 134 2HG2 THR A 12 2.231 -9.763 6.035 1.00 0.00 H ATOM 135 3HG2 THR A 12 3.699 -9.648 7.005 1.00 0.00 H ATOM 136 N ILE A 13 5.193 -6.095 6.788 1.00 0.00 N ATOM 137 CA ILE A 13 5.189 -5.284 8.036 1.00 0.00 C ATOM 138 C ILE A 13 4.329 -4.035 7.835 1.00 0.00 C ATOM 139 O ILE A 13 3.691 -3.875 6.815 1.00 0.00 O ATOM 140 CB ILE A 13 6.651 -4.908 8.272 1.00 0.00 C ATOM 141 CG1 ILE A 13 7.202 -4.192 7.037 1.00 0.00 C ATOM 142 CG2 ILE A 13 7.474 -6.173 8.534 1.00 0.00 C ATOM 143 CD1 ILE A 13 8.555 -3.564 7.377 1.00 0.00 C ATOM 144 H ILE A 13 5.180 -5.652 5.912 1.00 0.00 H ATOM 145 HA ILE A 13 4.818 -5.869 8.862 1.00 0.00 H ATOM 146 HB ILE A 13 6.716 -4.253 9.128 1.00 0.00 H ATOM 147 1HG1 ILE A 13 7.325 -4.903 6.233 1.00 0.00 H ATOM 148 2HG1 ILE A 13 6.515 -3.417 6.733 1.00 0.00 H ATOM 149 1HG2 ILE A 13 7.150 -6.629 9.458 1.00 0.00 H ATOM 150 2HG2 ILE A 13 8.520 -5.914 8.608 1.00 0.00 H ATOM 151 3HG2 ILE A 13 7.333 -6.870 7.720 1.00 0.00 H ATOM 152 1HD1 ILE A 13 9.250 -3.751 6.573 1.00 0.00 H ATOM 153 2HD1 ILE A 13 8.935 -3.997 8.290 1.00 0.00 H ATOM 154 3HD1 ILE A 13 8.436 -2.499 7.506 1.00 0.00 H ATOM 155 N GLU A 14 4.294 -3.147 8.790 1.00 0.00 N ATOM 156 CA GLU A 14 3.457 -1.925 8.610 1.00 0.00 C ATOM 157 C GLU A 14 3.629 -0.962 9.785 1.00 0.00 C ATOM 158 O GLU A 14 2.974 -1.088 10.798 1.00 0.00 O ATOM 159 CB GLU A 14 2.018 -2.437 8.541 1.00 0.00 C ATOM 160 CG GLU A 14 1.431 -2.119 7.165 1.00 0.00 C ATOM 161 CD GLU A 14 0.784 -0.732 7.190 1.00 0.00 C ATOM 162 OE1 GLU A 14 -0.433 -0.668 7.239 1.00 0.00 O ATOM 163 OE2 GLU A 14 1.518 0.241 7.159 1.00 0.00 O ATOM 164 H GLU A 14 4.816 -3.281 9.617 1.00 0.00 H ATOM 165 HA GLU A 14 3.710 -1.434 7.686 1.00 0.00 H ATOM 166 1HB GLU A 14 2.009 -3.506 8.699 1.00 0.00 H ATOM 167 2HB GLU A 14 1.427 -1.954 9.304 1.00 0.00 H ATOM 168 1HG GLU A 14 2.219 -2.136 6.427 1.00 0.00 H ATOM 169 2HG GLU A 14 0.685 -2.857 6.911 1.00 0.00 H ATOM 170 N PHE A 15 4.497 0.005 9.641 1.00 0.00 N ATOM 171 CA PHE A 15 4.721 0.998 10.734 1.00 0.00 C ATOM 172 C PHE A 15 5.182 0.294 12.014 1.00 0.00 C ATOM 173 O PHE A 15 6.313 0.430 12.436 1.00 0.00 O ATOM 174 CB PHE A 15 3.362 1.667 10.943 1.00 0.00 C ATOM 175 CG PHE A 15 3.315 2.967 10.173 1.00 0.00 C ATOM 176 CD1 PHE A 15 2.497 4.014 10.617 1.00 0.00 C ATOM 177 CD2 PHE A 15 4.088 3.126 9.015 1.00 0.00 C ATOM 178 CE1 PHE A 15 2.453 5.219 9.905 1.00 0.00 C ATOM 179 CE2 PHE A 15 4.044 4.331 8.304 1.00 0.00 C ATOM 180 CZ PHE A 15 3.226 5.377 8.749 1.00 0.00 C ATOM 181 H PHE A 15 4.997 0.084 8.803 1.00 0.00 H ATOM 182 HA PHE A 15 5.447 1.733 10.429 1.00 0.00 H ATOM 183 1HB PHE A 15 2.580 1.011 10.591 1.00 0.00 H ATOM 184 2HB PHE A 15 3.217 1.867 11.995 1.00 0.00 H ATOM 185 HD1 PHE A 15 1.900 3.893 11.509 1.00 0.00 H ATOM 186 HD2 PHE A 15 4.719 2.319 8.672 1.00 0.00 H ATOM 187 HE1 PHE A 15 1.823 6.026 10.248 1.00 0.00 H ATOM 188 HE2 PHE A 15 4.640 4.454 7.412 1.00 0.00 H ATOM 189 HZ PHE A 15 3.192 6.306 8.200 1.00 0.00 H ATOM 190 N CYS A 16 4.316 -0.456 12.630 1.00 0.00 N ATOM 191 CA CYS A 16 4.699 -1.171 13.877 1.00 0.00 C ATOM 192 C CYS A 16 5.579 -2.378 13.542 1.00 0.00 C ATOM 193 O CYS A 16 6.472 -2.729 14.286 1.00 0.00 O ATOM 194 CB CYS A 16 3.375 -1.625 14.494 1.00 0.00 C ATOM 195 SG CYS A 16 3.476 -1.511 16.297 1.00 0.00 S ATOM 196 H CYS A 16 3.410 -0.552 12.268 1.00 0.00 H ATOM 197 HA CYS A 16 5.211 -0.504 14.552 1.00 0.00 H ATOM 198 1HB CYS A 16 2.577 -0.992 14.138 1.00 0.00 H ATOM 199 2HB CYS A 16 3.178 -2.648 14.208 1.00 0.00 H ATOM 200 HG CYS A 16 4.378 -1.711 16.558 1.00 0.00 H ATOM 201 N GLN A 17 5.333 -3.019 12.431 1.00 0.00 N ATOM 202 CA GLN A 17 6.159 -4.202 12.062 1.00 0.00 C ATOM 203 C GLN A 17 7.392 -3.773 11.265 1.00 0.00 C ATOM 204 O GLN A 17 8.084 -4.589 10.688 1.00 0.00 O ATOM 205 CB GLN A 17 5.237 -5.086 11.224 1.00 0.00 C ATOM 206 CG GLN A 17 4.746 -6.254 12.077 1.00 0.00 C ATOM 207 CD GLN A 17 4.445 -7.453 11.176 1.00 0.00 C ATOM 208 OE1 GLN A 17 3.735 -7.328 10.198 1.00 0.00 O ATOM 209 NE2 GLN A 17 4.959 -8.617 11.468 1.00 0.00 N ATOM 210 H GLN A 17 4.606 -2.725 11.842 1.00 0.00 H ATOM 211 HA GLN A 17 6.457 -4.730 12.942 1.00 0.00 H ATOM 212 1HB GLN A 17 4.390 -4.509 10.889 1.00 0.00 H ATOM 213 2HB GLN A 17 5.780 -5.465 10.373 1.00 0.00 H ATOM 214 1HG GLN A 17 5.509 -6.523 12.794 1.00 0.00 H ATOM 215 2HG GLN A 17 3.847 -5.964 12.599 1.00 0.00 H ATOM 216 1HE2 GLN A 17 5.530 -8.717 12.257 1.00 0.00 H ATOM 217 2HE2 GLN A 17 4.772 -9.392 10.896 1.00 0.00 H ATOM 218 N LEU A 18 7.663 -2.498 11.220 1.00 0.00 N ATOM 219 CA LEU A 18 8.832 -1.984 10.465 1.00 0.00 C ATOM 220 C LEU A 18 10.145 -2.673 10.851 1.00 0.00 C ATOM 221 O LEU A 18 10.179 -3.810 11.275 1.00 0.00 O ATOM 222 CB LEU A 18 8.866 -0.532 10.900 1.00 0.00 C ATOM 223 CG LEU A 18 8.417 0.380 9.771 1.00 0.00 C ATOM 224 CD1 LEU A 18 9.605 0.681 8.856 1.00 0.00 C ATOM 225 CD2 LEU A 18 7.289 -0.258 8.951 1.00 0.00 C ATOM 226 H LEU A 18 7.083 -1.851 11.680 1.00 0.00 H ATOM 227 HA LEU A 18 8.666 -2.048 9.406 1.00 0.00 H ATOM 228 1HB LEU A 18 8.204 -0.400 11.742 1.00 0.00 H ATOM 229 2HB LEU A 18 9.864 -0.265 11.199 1.00 0.00 H ATOM 230 HG LEU A 18 8.060 1.285 10.213 1.00 0.00 H ATOM 231 1HD1 LEU A 18 9.723 -0.125 8.145 1.00 0.00 H ATOM 232 2HD1 LEU A 18 10.503 0.770 9.449 1.00 0.00 H ATOM 233 3HD1 LEU A 18 9.430 1.603 8.327 1.00 0.00 H ATOM 234 1HD2 LEU A 18 7.703 -0.970 8.251 1.00 0.00 H ATOM 235 2HD2 LEU A 18 6.767 0.516 8.408 1.00 0.00 H ATOM 236 3HD2 LEU A 18 6.600 -0.761 9.612 1.00 0.00 H ATOM 237 N GLY A 19 11.231 -1.963 10.697 1.00 0.00 N ATOM 238 CA GLY A 19 12.569 -2.526 11.037 1.00 0.00 C ATOM 239 C GLY A 19 13.651 -1.817 10.215 1.00 0.00 C ATOM 240 O GLY A 19 14.831 -1.956 10.472 1.00 0.00 O ATOM 241 H GLY A 19 11.160 -1.049 10.356 1.00 0.00 H ATOM 242 1HA GLY A 19 12.760 -2.368 12.081 1.00 0.00 H ATOM 243 2HA GLY A 19 12.586 -3.582 10.818 1.00 0.00 H ATOM 244 N LEU A 20 13.255 -1.060 9.232 1.00 0.00 N ATOM 245 CA LEU A 20 14.240 -0.331 8.384 1.00 0.00 C ATOM 246 C LEU A 20 15.199 0.479 9.260 1.00 0.00 C ATOM 247 O LEU A 20 15.236 0.336 10.466 1.00 0.00 O ATOM 248 CB LEU A 20 13.375 0.632 7.553 1.00 0.00 C ATOM 249 CG LEU A 20 13.766 0.697 6.059 1.00 0.00 C ATOM 250 CD1 LEU A 20 14.057 2.150 5.685 1.00 0.00 C ATOM 251 CD2 LEU A 20 15.008 -0.135 5.738 1.00 0.00 C ATOM 252 H LEU A 20 12.303 -0.969 9.046 1.00 0.00 H ATOM 253 HA LEU A 20 14.771 -1.017 7.756 1.00 0.00 H ATOM 254 1HB LEU A 20 12.346 0.322 7.624 1.00 0.00 H ATOM 255 2HB LEU A 20 13.468 1.622 7.976 1.00 0.00 H ATOM 256 HG LEU A 20 12.935 0.342 5.471 1.00 0.00 H ATOM 257 1HD1 LEU A 20 13.578 2.383 4.745 1.00 0.00 H ATOM 258 2HD1 LEU A 20 15.125 2.288 5.590 1.00 0.00 H ATOM 259 3HD1 LEU A 20 13.677 2.803 6.456 1.00 0.00 H ATOM 260 1HD2 LEU A 20 14.734 -1.175 5.661 1.00 0.00 H ATOM 261 2HD2 LEU A 20 15.739 -0.006 6.518 1.00 0.00 H ATOM 262 3HD2 LEU A 20 15.422 0.198 4.798 1.00 0.00 H ATOM 263 N ASP A 21 15.953 1.352 8.653 1.00 0.00 N ATOM 264 CA ASP A 21 16.897 2.212 9.427 1.00 0.00 C ATOM 265 C ASP A 21 17.389 3.359 8.535 1.00 0.00 C ATOM 266 O ASP A 21 17.391 3.259 7.324 1.00 0.00 O ATOM 267 CB ASP A 21 18.055 1.300 9.840 1.00 0.00 C ATOM 268 CG ASP A 21 18.137 1.235 11.366 1.00 0.00 C ATOM 269 OD1 ASP A 21 18.140 2.286 11.983 1.00 0.00 O ATOM 270 OD2 ASP A 21 18.198 0.134 11.890 1.00 0.00 O ATOM 271 H ASP A 21 15.882 1.456 7.679 1.00 0.00 H ATOM 272 HA ASP A 21 16.408 2.606 10.303 1.00 0.00 H ATOM 273 1HB ASP A 21 17.890 0.309 9.445 1.00 0.00 H ATOM 274 2HB ASP A 21 18.982 1.697 9.447 1.00 0.00 H ATOM 275 N THR A 22 17.787 4.451 9.123 1.00 0.00 N ATOM 276 CA THR A 22 18.260 5.613 8.313 1.00 0.00 C ATOM 277 C THR A 22 19.106 5.164 7.129 1.00 0.00 C ATOM 278 O THR A 22 18.646 5.062 6.010 1.00 0.00 O ATOM 279 CB THR A 22 19.096 6.454 9.279 1.00 0.00 C ATOM 280 OG1 THR A 22 18.248 7.018 10.268 1.00 0.00 O ATOM 281 CG2 THR A 22 19.799 7.573 8.508 1.00 0.00 C ATOM 282 H THR A 22 17.764 4.515 10.101 1.00 0.00 H ATOM 283 HA THR A 22 17.434 6.181 7.966 1.00 0.00 H ATOM 284 HB THR A 22 19.837 5.829 9.753 1.00 0.00 H ATOM 285 HG1 THR A 22 18.445 6.593 11.106 1.00 0.00 H ATOM 286 1HG2 THR A 22 20.280 7.160 7.634 1.00 0.00 H ATOM 287 2HG2 THR A 22 20.541 8.036 9.142 1.00 0.00 H ATOM 288 3HG2 THR A 22 19.072 8.311 8.204 1.00 0.00 H ATOM 289 N PHE A 23 20.344 4.915 7.378 1.00 0.00 N ATOM 290 CA PHE A 23 21.273 4.485 6.295 1.00 0.00 C ATOM 291 C PHE A 23 20.833 3.161 5.676 1.00 0.00 C ATOM 292 O PHE A 23 21.402 2.692 4.711 1.00 0.00 O ATOM 293 CB PHE A 23 22.606 4.301 7.002 1.00 0.00 C ATOM 294 CG PHE A 23 23.721 4.799 6.120 1.00 0.00 C ATOM 295 CD1 PHE A 23 23.800 6.157 5.796 1.00 0.00 C ATOM 296 CD2 PHE A 23 24.676 3.904 5.625 1.00 0.00 C ATOM 297 CE1 PHE A 23 24.834 6.623 4.976 1.00 0.00 C ATOM 298 CE2 PHE A 23 25.711 4.369 4.805 1.00 0.00 C ATOM 299 CZ PHE A 23 25.788 5.728 4.480 1.00 0.00 C ATOM 300 H PHE A 23 20.671 5.022 8.290 1.00 0.00 H ATOM 301 HA PHE A 23 21.353 5.244 5.543 1.00 0.00 H ATOM 302 1HB PHE A 23 22.599 4.856 7.929 1.00 0.00 H ATOM 303 2HB PHE A 23 22.748 3.253 7.212 1.00 0.00 H ATOM 304 HD1 PHE A 23 23.062 6.846 6.180 1.00 0.00 H ATOM 305 HD2 PHE A 23 24.615 2.854 5.877 1.00 0.00 H ATOM 306 HE1 PHE A 23 24.893 7.671 4.726 1.00 0.00 H ATOM 307 HE2 PHE A 23 26.449 3.679 4.422 1.00 0.00 H ATOM 308 HZ PHE A 23 26.586 6.086 3.847 1.00 0.00 H ATOM 309 N GLU A 24 19.851 2.545 6.242 1.00 0.00 N ATOM 310 CA GLU A 24 19.384 1.248 5.733 1.00 0.00 C ATOM 311 C GLU A 24 18.637 1.375 4.422 1.00 0.00 C ATOM 312 O GLU A 24 18.825 2.290 3.647 1.00 0.00 O ATOM 313 CB GLU A 24 18.429 0.759 6.810 1.00 0.00 C ATOM 314 CG GLU A 24 18.898 -0.597 7.319 1.00 0.00 C ATOM 315 CD GLU A 24 18.892 -1.637 6.198 1.00 0.00 C ATOM 316 OE1 GLU A 24 18.491 -2.758 6.462 1.00 0.00 O ATOM 317 OE2 GLU A 24 19.287 -1.294 5.095 1.00 0.00 O ATOM 318 H GLU A 24 19.428 2.923 7.024 1.00 0.00 H ATOM 319 HA GLU A 24 20.204 0.559 5.638 1.00 0.00 H ATOM 320 1HB GLU A 24 18.425 1.466 7.619 1.00 0.00 H ATOM 321 2HB GLU A 24 17.433 0.672 6.408 1.00 0.00 H ATOM 322 1HG GLU A 24 19.893 -0.489 7.685 1.00 0.00 H ATOM 323 2HG GLU A 24 18.249 -0.923 8.110 1.00 0.00 H ATOM 324 N THR A 25 17.793 0.416 4.218 1.00 0.00 N ATOM 325 CA THR A 25 16.935 0.306 2.993 1.00 0.00 C ATOM 326 C THR A 25 16.654 -1.183 2.743 1.00 0.00 C ATOM 327 O THR A 25 17.536 -1.924 2.358 1.00 0.00 O ATOM 328 CB THR A 25 17.747 0.900 1.832 1.00 0.00 C ATOM 329 OG1 THR A 25 17.530 2.303 1.774 1.00 0.00 O ATOM 330 CG2 THR A 25 17.308 0.273 0.505 1.00 0.00 C ATOM 331 H THR A 25 17.724 -0.267 4.912 1.00 0.00 H ATOM 332 HA THR A 25 16.015 0.850 3.128 1.00 0.00 H ATOM 333 HB THR A 25 18.795 0.701 1.992 1.00 0.00 H ATOM 334 HG1 THR A 25 18.146 2.723 2.379 1.00 0.00 H ATOM 335 1HG2 THR A 25 17.469 0.978 -0.297 1.00 0.00 H ATOM 336 2HG2 THR A 25 16.259 0.019 0.557 1.00 0.00 H ATOM 337 3HG2 THR A 25 17.885 -0.621 0.320 1.00 0.00 H ATOM 338 N LYS A 26 15.453 -1.639 2.975 1.00 0.00 N ATOM 339 CA LYS A 26 15.176 -3.089 2.762 1.00 0.00 C ATOM 340 C LYS A 26 14.002 -3.322 1.826 1.00 0.00 C ATOM 341 O LYS A 26 13.534 -2.440 1.131 1.00 0.00 O ATOM 342 CB LYS A 26 14.819 -3.640 4.137 1.00 0.00 C ATOM 343 CG LYS A 26 16.015 -4.382 4.718 1.00 0.00 C ATOM 344 CD LYS A 26 15.795 -4.593 6.215 1.00 0.00 C ATOM 345 CE LYS A 26 15.731 -3.237 6.927 1.00 0.00 C ATOM 346 NZ LYS A 26 16.164 -3.515 8.326 1.00 0.00 N ATOM 347 H LYS A 26 14.749 -1.041 3.303 1.00 0.00 H ATOM 348 HA LYS A 26 16.054 -3.591 2.392 1.00 0.00 H ATOM 349 1HB LYS A 26 14.544 -2.830 4.784 1.00 0.00 H ATOM 350 2HB LYS A 26 13.987 -4.321 4.048 1.00 0.00 H ATOM 351 1HG LYS A 26 16.118 -5.339 4.227 1.00 0.00 H ATOM 352 2HG LYS A 26 16.906 -3.801 4.562 1.00 0.00 H ATOM 353 1HD LYS A 26 14.865 -5.124 6.364 1.00 0.00 H ATOM 354 2HD LYS A 26 16.609 -5.173 6.621 1.00 0.00 H ATOM 355 1HE LYS A 26 16.402 -2.531 6.454 1.00 0.00 H ATOM 356 2HE LYS A 26 14.721 -2.856 6.922 1.00 0.00 H ATOM 357 1HZ LYS A 26 15.387 -3.974 8.844 1.00 0.00 H ATOM 358 2HZ LYS A 26 16.414 -2.621 8.794 1.00 0.00 H ATOM 359 3HZ LYS A 26 16.990 -4.146 8.314 1.00 0.00 H ATOM 360 N TYR A 27 13.526 -4.528 1.841 1.00 0.00 N ATOM 361 CA TYR A 27 12.360 -4.914 0.994 1.00 0.00 C ATOM 362 C TYR A 27 11.271 -5.498 1.895 1.00 0.00 C ATOM 363 O TYR A 27 11.535 -6.356 2.712 1.00 0.00 O ATOM 364 CB TYR A 27 12.901 -5.977 0.037 1.00 0.00 C ATOM 365 CG TYR A 27 14.168 -5.472 -0.610 1.00 0.00 C ATOM 366 CD1 TYR A 27 15.344 -6.227 -0.540 1.00 0.00 C ATOM 367 CD2 TYR A 27 14.164 -4.246 -1.283 1.00 0.00 C ATOM 368 CE1 TYR A 27 16.515 -5.751 -1.141 1.00 0.00 C ATOM 369 CE2 TYR A 27 15.336 -3.775 -1.886 1.00 0.00 C ATOM 370 CZ TYR A 27 16.511 -4.527 -1.814 1.00 0.00 C ATOM 371 OH TYR A 27 17.668 -4.059 -2.404 1.00 0.00 O ATOM 372 H TYR A 27 13.939 -5.193 2.437 1.00 0.00 H ATOM 373 HA TYR A 27 11.989 -4.063 0.443 1.00 0.00 H ATOM 374 1HB TYR A 27 13.113 -6.882 0.587 1.00 0.00 H ATOM 375 2HB TYR A 27 12.166 -6.184 -0.726 1.00 0.00 H ATOM 376 HD1 TYR A 27 15.350 -7.175 -0.022 1.00 0.00 H ATOM 377 HD2 TYR A 27 13.257 -3.666 -1.338 1.00 0.00 H ATOM 378 HE1 TYR A 27 17.423 -6.343 -1.106 1.00 0.00 H ATOM 379 HE2 TYR A 27 15.333 -2.833 -2.409 1.00 0.00 H ATOM 380 HH TYR A 27 18.346 -4.730 -2.301 1.00 0.00 H ATOM 381 N ILE A 28 10.057 -5.033 1.784 1.00 0.00 N ATOM 382 CA ILE A 28 8.993 -5.572 2.679 1.00 0.00 C ATOM 383 C ILE A 28 7.596 -5.370 2.085 1.00 0.00 C ATOM 384 O ILE A 28 7.393 -4.591 1.174 1.00 0.00 O ATOM 385 CB ILE A 28 9.150 -4.779 3.976 1.00 0.00 C ATOM 386 CG1 ILE A 28 9.422 -3.305 3.646 1.00 0.00 C ATOM 387 CG2 ILE A 28 10.326 -5.350 4.774 1.00 0.00 C ATOM 388 CD1 ILE A 28 8.737 -2.408 4.675 1.00 0.00 C ATOM 389 H ILE A 28 9.851 -4.325 1.139 1.00 0.00 H ATOM 390 HA ILE A 28 9.165 -6.619 2.873 1.00 0.00 H ATOM 391 HB ILE A 28 8.245 -4.860 4.561 1.00 0.00 H ATOM 392 1HG1 ILE A 28 10.487 -3.123 3.660 1.00 0.00 H ATOM 393 2HG1 ILE A 28 9.035 -3.080 2.663 1.00 0.00 H ATOM 394 1HG2 ILE A 28 10.190 -5.138 5.823 1.00 0.00 H ATOM 395 2HG2 ILE A 28 11.248 -4.902 4.431 1.00 0.00 H ATOM 396 3HG2 ILE A 28 10.372 -6.420 4.628 1.00 0.00 H ATOM 397 1HD1 ILE A 28 8.292 -1.562 4.174 1.00 0.00 H ATOM 398 2HD1 ILE A 28 9.468 -2.061 5.390 1.00 0.00 H ATOM 399 3HD1 ILE A 28 7.970 -2.969 5.187 1.00 0.00 H ATOM 400 N THR A 29 6.631 -6.079 2.608 1.00 0.00 N ATOM 401 CA THR A 29 5.230 -5.964 2.105 1.00 0.00 C ATOM 402 C THR A 29 4.338 -5.345 3.183 1.00 0.00 C ATOM 403 O THR A 29 4.453 -5.659 4.350 1.00 0.00 O ATOM 404 CB THR A 29 4.809 -7.405 1.839 1.00 0.00 C ATOM 405 OG1 THR A 29 5.899 -8.117 1.270 1.00 0.00 O ATOM 406 CG2 THR A 29 3.622 -7.426 0.877 1.00 0.00 C ATOM 407 H THR A 29 6.831 -6.698 3.341 1.00 0.00 H ATOM 408 HA THR A 29 5.185 -5.389 1.195 1.00 0.00 H ATOM 409 HB THR A 29 4.522 -7.866 2.771 1.00 0.00 H ATOM 410 HG1 THR A 29 5.547 -8.735 0.626 1.00 0.00 H ATOM 411 1HG2 THR A 29 2.983 -6.578 1.074 1.00 0.00 H ATOM 412 2HG2 THR A 29 3.061 -8.338 1.015 1.00 0.00 H ATOM 413 3HG2 THR A 29 3.981 -7.375 -0.140 1.00 0.00 H ATOM 414 N MET A 30 3.449 -4.473 2.804 1.00 0.00 N ATOM 415 CA MET A 30 2.554 -3.845 3.815 1.00 0.00 C ATOM 416 C MET A 30 1.090 -4.146 3.483 1.00 0.00 C ATOM 417 O MET A 30 0.670 -4.057 2.347 1.00 0.00 O ATOM 418 CB MET A 30 2.830 -2.346 3.711 1.00 0.00 C ATOM 419 CG MET A 30 4.303 -2.075 4.024 1.00 0.00 C ATOM 420 SD MET A 30 4.502 -0.351 4.535 1.00 0.00 S ATOM 421 CE MET A 30 5.291 -0.676 6.130 1.00 0.00 C ATOM 422 H MET A 30 3.367 -4.232 1.858 1.00 0.00 H ATOM 423 HA MET A 30 2.796 -4.197 4.804 1.00 0.00 H ATOM 424 1HB MET A 30 2.606 -2.009 2.709 1.00 0.00 H ATOM 425 2HB MET A 30 2.210 -1.815 4.418 1.00 0.00 H ATOM 426 1HG MET A 30 4.627 -2.728 4.822 1.00 0.00 H ATOM 427 2HG MET A 30 4.898 -2.261 3.143 1.00 0.00 H ATOM 428 1HE MET A 30 5.172 -1.721 6.382 1.00 0.00 H ATOM 429 2HE MET A 30 4.830 -0.069 6.894 1.00 0.00 H ATOM 430 3HE MET A 30 6.343 -0.433 6.067 1.00 0.00 H ATOM 431 N PHE A 31 0.311 -4.495 4.468 1.00 0.00 N ATOM 432 CA PHE A 31 -1.125 -4.793 4.211 1.00 0.00 C ATOM 433 C PHE A 31 -1.983 -3.642 4.750 1.00 0.00 C ATOM 434 O PHE A 31 -1.619 -2.992 5.710 1.00 0.00 O ATOM 435 CB PHE A 31 -1.415 -6.072 5.002 1.00 0.00 C ATOM 436 CG PHE A 31 -0.836 -7.275 4.293 1.00 0.00 C ATOM 437 CD1 PHE A 31 0.522 -7.312 3.951 1.00 0.00 C ATOM 438 CD2 PHE A 31 -1.661 -8.367 3.990 1.00 0.00 C ATOM 439 CE1 PHE A 31 1.052 -8.437 3.308 1.00 0.00 C ATOM 440 CE2 PHE A 31 -1.132 -9.489 3.347 1.00 0.00 C ATOM 441 CZ PHE A 31 0.225 -9.525 3.007 1.00 0.00 C ATOM 442 H PHE A 31 0.669 -4.557 5.378 1.00 0.00 H ATOM 443 HA PHE A 31 -1.300 -4.951 3.156 1.00 0.00 H ATOM 444 1HB PHE A 31 -0.972 -5.991 5.984 1.00 0.00 H ATOM 445 2HB PHE A 31 -2.483 -6.196 5.101 1.00 0.00 H ATOM 446 HD1 PHE A 31 1.162 -6.475 4.183 1.00 0.00 H ATOM 447 HD2 PHE A 31 -2.708 -8.341 4.250 1.00 0.00 H ATOM 448 HE1 PHE A 31 2.100 -8.464 3.045 1.00 0.00 H ATOM 449 HE2 PHE A 31 -1.768 -10.329 3.115 1.00 0.00 H ATOM 450 HZ PHE A 31 0.635 -10.393 2.512 1.00 0.00 H ATOM 451 N GLY A 32 -3.117 -3.381 4.158 1.00 0.00 N ATOM 452 CA GLY A 32 -3.970 -2.268 4.674 1.00 0.00 C ATOM 453 C GLY A 32 -5.146 -2.015 3.727 1.00 0.00 C ATOM 454 O GLY A 32 -5.217 -2.563 2.646 1.00 0.00 O ATOM 455 H GLY A 32 -3.409 -3.912 3.388 1.00 0.00 H ATOM 456 1HA GLY A 32 -4.348 -2.533 5.651 1.00 0.00 H ATOM 457 2HA GLY A 32 -3.376 -1.370 4.751 1.00 0.00 H ATOM 458 N MET A 33 -6.069 -1.180 4.130 1.00 0.00 N ATOM 459 CA MET A 33 -7.243 -0.882 3.260 1.00 0.00 C ATOM 460 C MET A 33 -7.014 0.423 2.496 1.00 0.00 C ATOM 461 O MET A 33 -6.841 1.476 3.076 1.00 0.00 O ATOM 462 CB MET A 33 -8.425 -0.740 4.223 1.00 0.00 C ATOM 463 CG MET A 33 -9.582 -0.011 3.530 1.00 0.00 C ATOM 464 SD MET A 33 -10.857 0.400 4.750 1.00 0.00 S ATOM 465 CE MET A 33 -11.037 2.152 4.327 1.00 0.00 C ATOM 466 H MET A 33 -5.988 -0.748 5.005 1.00 0.00 H ATOM 467 HA MET A 33 -7.422 -1.695 2.574 1.00 0.00 H ATOM 468 1HB MET A 33 -8.752 -1.721 4.530 1.00 0.00 H ATOM 469 2HB MET A 33 -8.115 -0.176 5.088 1.00 0.00 H ATOM 470 1HG MET A 33 -9.217 0.897 3.074 1.00 0.00 H ATOM 471 2HG MET A 33 -10.005 -0.651 2.770 1.00 0.00 H ATOM 472 1HE MET A 33 -10.393 2.744 4.964 1.00 0.00 H ATOM 473 2HE MET A 33 -12.061 2.456 4.474 1.00 0.00 H ATOM 474 3HE MET A 33 -10.764 2.302 3.292 1.00 0.00 H ATOM 475 N LEU A 34 -7.012 0.358 1.196 1.00 0.00 N ATOM 476 CA LEU A 34 -6.794 1.582 0.385 1.00 0.00 C ATOM 477 C LEU A 34 -7.568 2.763 0.963 1.00 0.00 C ATOM 478 O LEU A 34 -8.778 2.732 1.081 1.00 0.00 O ATOM 479 CB LEU A 34 -7.322 1.229 -1.002 1.00 0.00 C ATOM 480 CG LEU A 34 -6.489 1.966 -2.042 1.00 0.00 C ATOM 481 CD1 LEU A 34 -6.262 1.062 -3.255 1.00 0.00 C ATOM 482 CD2 LEU A 34 -7.225 3.237 -2.479 1.00 0.00 C ATOM 483 H LEU A 34 -7.151 -0.500 0.749 1.00 0.00 H ATOM 484 HA LEU A 34 -5.743 1.817 0.327 1.00 0.00 H ATOM 485 1HB LEU A 34 -7.243 0.164 -1.158 1.00 0.00 H ATOM 486 2HB LEU A 34 -8.355 1.534 -1.086 1.00 0.00 H ATOM 487 HG LEU A 34 -5.539 2.227 -1.603 1.00 0.00 H ATOM 488 1HD1 LEU A 34 -6.666 1.535 -4.137 1.00 0.00 H ATOM 489 2HD1 LEU A 34 -6.755 0.114 -3.096 1.00 0.00 H ATOM 490 3HD1 LEU A 34 -5.203 0.899 -3.387 1.00 0.00 H ATOM 491 1HD2 LEU A 34 -6.571 3.839 -3.092 1.00 0.00 H ATOM 492 2HD2 LEU A 34 -7.520 3.800 -1.605 1.00 0.00 H ATOM 493 3HD2 LEU A 34 -8.104 2.967 -3.046 1.00 0.00 H ATOM 494 N VAL A 35 -6.879 3.812 1.305 1.00 0.00 N ATOM 495 CA VAL A 35 -7.568 5.009 1.855 1.00 0.00 C ATOM 496 C VAL A 35 -7.760 6.035 0.741 1.00 0.00 C ATOM 497 O VAL A 35 -8.788 6.672 0.637 1.00 0.00 O ATOM 498 CB VAL A 35 -6.633 5.556 2.931 1.00 0.00 C ATOM 499 CG1 VAL A 35 -7.347 6.668 3.699 1.00 0.00 C ATOM 500 CG2 VAL A 35 -6.251 4.435 3.896 1.00 0.00 C ATOM 501 H VAL A 35 -5.906 3.818 1.186 1.00 0.00 H ATOM 502 HA VAL A 35 -8.517 4.735 2.289 1.00 0.00 H ATOM 503 HB VAL A 35 -5.743 5.954 2.465 1.00 0.00 H ATOM 504 1HG1 VAL A 35 -7.540 7.497 3.035 1.00 0.00 H ATOM 505 2HG1 VAL A 35 -6.722 6.998 4.517 1.00 0.00 H ATOM 506 3HG1 VAL A 35 -8.281 6.292 4.089 1.00 0.00 H ATOM 507 1HG2 VAL A 35 -7.093 3.773 4.031 1.00 0.00 H ATOM 508 2HG2 VAL A 35 -5.970 4.859 4.849 1.00 0.00 H ATOM 509 3HG2 VAL A 35 -5.418 3.878 3.490 1.00 0.00 H ATOM 510 N SER A 36 -6.772 6.189 -0.100 1.00 0.00 N ATOM 511 CA SER A 36 -6.896 7.171 -1.220 1.00 0.00 C ATOM 512 C SER A 36 -5.808 6.929 -2.271 1.00 0.00 C ATOM 513 O SER A 36 -4.757 6.393 -1.983 1.00 0.00 O ATOM 514 CB SER A 36 -6.712 8.543 -0.577 1.00 0.00 C ATOM 515 OG SER A 36 -7.561 8.652 0.557 1.00 0.00 O ATOM 516 H SER A 36 -5.950 5.655 0.004 1.00 0.00 H ATOM 517 HA SER A 36 -7.874 7.105 -1.670 1.00 0.00 H ATOM 518 1HB SER A 36 -5.688 8.662 -0.267 1.00 0.00 H ATOM 519 2HB SER A 36 -6.958 9.312 -1.298 1.00 0.00 H ATOM 520 HG SER A 36 -7.609 9.578 0.803 1.00 0.00 H ATOM 521 N CYS A 37 -6.055 7.330 -3.490 1.00 0.00 N ATOM 522 CA CYS A 37 -5.040 7.133 -4.564 1.00 0.00 C ATOM 523 C CYS A 37 -5.012 8.356 -5.487 1.00 0.00 C ATOM 524 O CYS A 37 -6.040 8.841 -5.917 1.00 0.00 O ATOM 525 CB CYS A 37 -5.510 5.895 -5.326 1.00 0.00 C ATOM 526 SG CYS A 37 -7.180 6.180 -5.966 1.00 0.00 S ATOM 527 H CYS A 37 -6.909 7.763 -3.698 1.00 0.00 H ATOM 528 HA CYS A 37 -4.064 6.958 -4.138 1.00 0.00 H ATOM 529 1HB CYS A 37 -4.836 5.703 -6.150 1.00 0.00 H ATOM 530 2HB CYS A 37 -5.520 5.045 -4.662 1.00 0.00 H ATOM 531 HG CYS A 37 -7.301 5.624 -6.738 1.00 0.00 H ATOM 532 N SER A 38 -3.847 8.861 -5.790 1.00 0.00 N ATOM 533 CA SER A 38 -3.762 10.055 -6.680 1.00 0.00 C ATOM 534 C SER A 38 -2.961 9.729 -7.943 1.00 0.00 C ATOM 535 O SER A 38 -1.746 9.739 -7.938 1.00 0.00 O ATOM 536 CB SER A 38 -3.042 11.115 -5.846 1.00 0.00 C ATOM 537 OG SER A 38 -2.553 12.136 -6.706 1.00 0.00 O ATOM 538 H SER A 38 -3.030 8.458 -5.430 1.00 0.00 H ATOM 539 HA SER A 38 -4.750 10.403 -6.938 1.00 0.00 H ATOM 540 1HB SER A 38 -3.729 11.547 -5.137 1.00 0.00 H ATOM 541 2HB SER A 38 -2.221 10.655 -5.315 1.00 0.00 H ATOM 542 HG SER A 38 -3.021 12.947 -6.498 1.00 0.00 H ATOM 543 N PHE A 39 -3.630 9.449 -9.028 1.00 0.00 N ATOM 544 CA PHE A 39 -2.904 9.130 -10.292 1.00 0.00 C ATOM 545 C PHE A 39 -2.430 10.430 -10.957 1.00 0.00 C ATOM 546 O PHE A 39 -1.756 10.410 -11.968 1.00 0.00 O ATOM 547 CB PHE A 39 -3.939 8.397 -11.162 1.00 0.00 C ATOM 548 CG PHE A 39 -3.670 8.648 -12.630 1.00 0.00 C ATOM 549 CD1 PHE A 39 -3.052 7.664 -13.410 1.00 0.00 C ATOM 550 CD2 PHE A 39 -4.041 9.869 -13.205 1.00 0.00 C ATOM 551 CE1 PHE A 39 -2.804 7.902 -14.767 1.00 0.00 C ATOM 552 CE2 PHE A 39 -3.793 10.105 -14.563 1.00 0.00 C ATOM 553 CZ PHE A 39 -3.175 9.123 -15.343 1.00 0.00 C ATOM 554 H PHE A 39 -4.611 9.452 -9.014 1.00 0.00 H ATOM 555 HA PHE A 39 -2.066 8.483 -10.089 1.00 0.00 H ATOM 556 1HB PHE A 39 -3.881 7.336 -10.966 1.00 0.00 H ATOM 557 2HB PHE A 39 -4.929 8.751 -10.915 1.00 0.00 H ATOM 558 HD1 PHE A 39 -2.766 6.722 -12.965 1.00 0.00 H ATOM 559 HD2 PHE A 39 -4.518 10.627 -12.602 1.00 0.00 H ATOM 560 HE1 PHE A 39 -2.328 7.143 -15.370 1.00 0.00 H ATOM 561 HE2 PHE A 39 -4.078 11.049 -15.008 1.00 0.00 H ATOM 562 HZ PHE A 39 -2.983 9.307 -16.390 1.00 0.00 H ATOM 563 N ASP A 40 -2.778 11.558 -10.398 1.00 0.00 N ATOM 564 CA ASP A 40 -2.348 12.853 -10.999 1.00 0.00 C ATOM 565 C ASP A 40 -0.821 12.919 -11.078 1.00 0.00 C ATOM 566 O ASP A 40 -0.257 13.269 -12.096 1.00 0.00 O ATOM 567 CB ASP A 40 -2.882 13.928 -10.052 1.00 0.00 C ATOM 568 CG ASP A 40 -2.571 15.311 -10.626 1.00 0.00 C ATOM 569 OD1 ASP A 40 -1.724 15.392 -11.499 1.00 0.00 O ATOM 570 OD2 ASP A 40 -3.187 16.268 -10.184 1.00 0.00 O ATOM 571 H ASP A 40 -3.323 11.554 -9.583 1.00 0.00 H ATOM 572 HA ASP A 40 -2.782 12.975 -11.978 1.00 0.00 H ATOM 573 1HB ASP A 40 -3.951 13.814 -9.943 1.00 0.00 H ATOM 574 2HB ASP A 40 -2.408 13.827 -9.086 1.00 0.00 H ATOM 575 N LYS A 41 -0.148 12.587 -10.012 1.00 0.00 N ATOM 576 CA LYS A 41 1.341 12.635 -10.026 1.00 0.00 C ATOM 577 C LYS A 41 1.886 11.924 -11.270 1.00 0.00 C ATOM 578 O LYS A 41 1.571 10.777 -11.516 1.00 0.00 O ATOM 579 CB LYS A 41 1.773 11.906 -8.756 1.00 0.00 C ATOM 580 CG LYS A 41 1.855 12.903 -7.599 1.00 0.00 C ATOM 581 CD LYS A 41 2.978 13.908 -7.869 1.00 0.00 C ATOM 582 CE LYS A 41 3.099 14.871 -6.685 1.00 0.00 C ATOM 583 NZ LYS A 41 1.977 15.841 -6.847 1.00 0.00 N ATOM 584 H LYS A 41 -0.621 12.310 -9.200 1.00 0.00 H ATOM 585 HA LYS A 41 1.679 13.657 -9.998 1.00 0.00 H ATOM 586 1HB LYS A 41 1.052 11.137 -8.520 1.00 0.00 H ATOM 587 2HB LYS A 41 2.742 11.457 -8.911 1.00 0.00 H ATOM 588 1HG LYS A 41 0.914 13.429 -7.510 1.00 0.00 H ATOM 589 2HG LYS A 41 2.061 12.374 -6.682 1.00 0.00 H ATOM 590 1HD LYS A 41 3.910 13.378 -8.002 1.00 0.00 H ATOM 591 2HD LYS A 41 2.752 14.468 -8.763 1.00 0.00 H ATOM 592 1HE LYS A 41 3.000 14.331 -5.753 1.00 0.00 H ATOM 593 2HE LYS A 41 4.044 15.390 -6.719 1.00 0.00 H ATOM 594 1HZ LYS A 41 1.287 15.704 -6.081 1.00 0.00 H ATOM 595 2HZ LYS A 41 1.509 15.688 -7.764 1.00 0.00 H ATOM 596 3HZ LYS A 41 2.348 16.811 -6.805 1.00 0.00 H ATOM 597 N PRO A 42 2.687 12.639 -12.016 1.00 0.00 N ATOM 598 CA PRO A 42 3.285 12.079 -13.255 1.00 0.00 C ATOM 599 C PRO A 42 4.361 11.034 -12.934 1.00 0.00 C ATOM 600 O PRO A 42 4.929 10.429 -13.822 1.00 0.00 O ATOM 601 CB PRO A 42 3.901 13.293 -13.937 1.00 0.00 C ATOM 602 CG PRO A 42 4.160 14.256 -12.833 1.00 0.00 C ATOM 603 CD PRO A 42 3.108 14.023 -11.783 1.00 0.00 C ATOM 604 HA PRO A 42 2.526 11.666 -13.883 1.00 0.00 H ATOM 605 1HB PRO A 42 4.826 13.018 -14.427 1.00 0.00 H ATOM 606 2HB PRO A 42 3.210 13.720 -14.646 1.00 0.00 H ATOM 607 1HG PRO A 42 5.138 14.075 -12.421 1.00 0.00 H ATOM 608 2HG PRO A 42 4.088 15.263 -13.202 1.00 0.00 H ATOM 609 1HD PRO A 42 3.529 14.136 -10.793 1.00 0.00 H ATOM 610 2HD PRO A 42 2.275 14.695 -11.924 1.00 0.00 H ATOM 611 N ALA A 43 4.653 10.819 -11.679 1.00 0.00 N ATOM 612 CA ALA A 43 5.700 9.812 -11.325 1.00 0.00 C ATOM 613 C ALA A 43 5.053 8.491 -10.915 1.00 0.00 C ATOM 614 O ALA A 43 5.665 7.443 -10.960 1.00 0.00 O ATOM 615 CB ALA A 43 6.469 10.429 -10.157 1.00 0.00 C ATOM 616 H ALA A 43 4.190 11.317 -10.974 1.00 0.00 H ATOM 617 HA ALA A 43 6.354 9.655 -12.155 1.00 0.00 H ATOM 618 1HB ALA A 43 6.233 9.897 -9.248 1.00 0.00 H ATOM 619 2HB ALA A 43 6.189 11.467 -10.050 1.00 0.00 H ATOM 620 3HB ALA A 43 7.530 10.361 -10.349 1.00 0.00 H ATOM 621 N PHE A 44 3.816 8.543 -10.533 1.00 0.00 N ATOM 622 CA PHE A 44 3.084 7.304 -10.128 1.00 0.00 C ATOM 623 C PHE A 44 1.717 7.673 -9.550 1.00 0.00 C ATOM 624 O PHE A 44 1.238 8.775 -9.726 1.00 0.00 O ATOM 625 CB PHE A 44 3.953 6.628 -9.056 1.00 0.00 C ATOM 626 CG PHE A 44 4.385 7.633 -8.000 1.00 0.00 C ATOM 627 CD1 PHE A 44 5.749 7.820 -7.730 1.00 0.00 C ATOM 628 CD2 PHE A 44 3.430 8.375 -7.283 1.00 0.00 C ATOM 629 CE1 PHE A 44 6.156 8.737 -6.760 1.00 0.00 C ATOM 630 CE2 PHE A 44 3.843 9.294 -6.310 1.00 0.00 C ATOM 631 CZ PHE A 44 5.205 9.476 -6.050 1.00 0.00 C ATOM 632 H PHE A 44 3.360 9.406 -10.527 1.00 0.00 H ATOM 633 HA PHE A 44 2.968 6.647 -10.974 1.00 0.00 H ATOM 634 1HB PHE A 44 3.381 5.840 -8.587 1.00 0.00 H ATOM 635 2HB PHE A 44 4.826 6.198 -9.525 1.00 0.00 H ATOM 636 HD1 PHE A 44 6.488 7.257 -8.269 1.00 0.00 H ATOM 637 HD2 PHE A 44 2.380 8.237 -7.475 1.00 0.00 H ATOM 638 HE1 PHE A 44 7.209 8.873 -6.559 1.00 0.00 H ATOM 639 HE2 PHE A 44 3.108 9.865 -5.763 1.00 0.00 H ATOM 640 HZ PHE A 44 5.521 10.184 -5.299 1.00 0.00 H ATOM 641 N ILE A 45 1.089 6.769 -8.848 1.00 0.00 N ATOM 642 CA ILE A 45 -0.238 7.088 -8.247 1.00 0.00 C ATOM 643 C ILE A 45 -0.114 7.154 -6.724 1.00 0.00 C ATOM 644 O ILE A 45 -0.167 6.148 -6.046 1.00 0.00 O ATOM 645 CB ILE A 45 -1.161 5.941 -8.656 1.00 0.00 C ATOM 646 CG1 ILE A 45 -1.313 5.926 -10.177 1.00 0.00 C ATOM 647 CG2 ILE A 45 -2.532 6.136 -8.010 1.00 0.00 C ATOM 648 CD1 ILE A 45 -0.376 4.875 -10.768 1.00 0.00 C ATOM 649 H ILE A 45 1.494 5.886 -8.702 1.00 0.00 H ATOM 650 HA ILE A 45 -0.614 8.022 -8.635 1.00 0.00 H ATOM 651 HB ILE A 45 -0.736 5.004 -8.325 1.00 0.00 H ATOM 652 1HG1 ILE A 45 -2.336 5.686 -10.434 1.00 0.00 H ATOM 653 2HG1 ILE A 45 -1.060 6.897 -10.574 1.00 0.00 H ATOM 654 1HG2 ILE A 45 -3.045 6.954 -8.495 1.00 0.00 H ATOM 655 2HG2 ILE A 45 -2.407 6.359 -6.962 1.00 0.00 H ATOM 656 3HG2 ILE A 45 -3.113 5.232 -8.119 1.00 0.00 H ATOM 657 1HD1 ILE A 45 -0.792 4.498 -11.690 1.00 0.00 H ATOM 658 2HD1 ILE A 45 -0.262 4.063 -10.065 1.00 0.00 H ATOM 659 3HD1 ILE A 45 0.587 5.322 -10.961 1.00 0.00 H ATOM 660 N SER A 46 0.056 8.331 -6.184 1.00 0.00 N ATOM 661 CA SER A 46 0.187 8.467 -4.702 1.00 0.00 C ATOM 662 C SER A 46 -0.796 7.527 -4.002 1.00 0.00 C ATOM 663 O SER A 46 -1.996 7.636 -4.167 1.00 0.00 O ATOM 664 CB SER A 46 -0.155 9.926 -4.401 1.00 0.00 C ATOM 665 OG SER A 46 -0.151 10.672 -5.612 1.00 0.00 O ATOM 666 H SER A 46 0.099 9.125 -6.755 1.00 0.00 H ATOM 667 HA SER A 46 1.198 8.253 -4.393 1.00 0.00 H ATOM 668 1HB SER A 46 -1.131 9.984 -3.951 1.00 0.00 H ATOM 669 2HB SER A 46 0.579 10.332 -3.715 1.00 0.00 H ATOM 670 HG SER A 46 0.729 11.037 -5.735 1.00 0.00 H ATOM 671 N PHE A 47 -0.301 6.596 -3.234 1.00 0.00 N ATOM 672 CA PHE A 47 -1.214 5.645 -2.541 1.00 0.00 C ATOM 673 C PHE A 47 -1.005 5.694 -1.025 1.00 0.00 C ATOM 674 O PHE A 47 0.100 5.575 -0.533 1.00 0.00 O ATOM 675 CB PHE A 47 -0.830 4.267 -3.086 1.00 0.00 C ATOM 676 CG PHE A 47 -1.684 3.939 -4.288 1.00 0.00 C ATOM 677 CD1 PHE A 47 -3.066 3.766 -4.140 1.00 0.00 C ATOM 678 CD2 PHE A 47 -1.094 3.807 -5.552 1.00 0.00 C ATOM 679 CE1 PHE A 47 -3.857 3.461 -5.255 1.00 0.00 C ATOM 680 CE2 PHE A 47 -1.885 3.503 -6.666 1.00 0.00 C ATOM 681 CZ PHE A 47 -3.267 3.331 -6.517 1.00 0.00 C ATOM 682 H PHE A 47 0.669 6.516 -3.119 1.00 0.00 H ATOM 683 HA PHE A 47 -2.241 5.862 -2.786 1.00 0.00 H ATOM 684 1HB PHE A 47 0.211 4.275 -3.376 1.00 0.00 H ATOM 685 2HB PHE A 47 -0.985 3.522 -2.322 1.00 0.00 H ATOM 686 HD1 PHE A 47 -3.521 3.867 -3.167 1.00 0.00 H ATOM 687 HD2 PHE A 47 -0.028 3.941 -5.667 1.00 0.00 H ATOM 688 HE1 PHE A 47 -4.923 3.328 -5.140 1.00 0.00 H ATOM 689 HE2 PHE A 47 -1.429 3.403 -7.641 1.00 0.00 H ATOM 690 HZ PHE A 47 -3.876 3.096 -7.377 1.00 0.00 H ATOM 691 N VAL A 48 -2.067 5.852 -0.283 1.00 0.00 N ATOM 692 CA VAL A 48 -1.951 5.888 1.202 1.00 0.00 C ATOM 693 C VAL A 48 -2.878 4.840 1.800 1.00 0.00 C ATOM 694 O VAL A 48 -4.089 4.915 1.683 1.00 0.00 O ATOM 695 CB VAL A 48 -2.367 7.298 1.612 1.00 0.00 C ATOM 696 CG1 VAL A 48 -2.554 7.363 3.131 1.00 0.00 C ATOM 697 CG2 VAL A 48 -1.263 8.265 1.202 1.00 0.00 C ATOM 698 H VAL A 48 -2.948 5.932 -0.705 1.00 0.00 H ATOM 699 HA VAL A 48 -0.932 5.699 1.511 1.00 0.00 H ATOM 700 HB VAL A 48 -3.289 7.564 1.119 1.00 0.00 H ATOM 701 1HG1 VAL A 48 -2.133 6.477 3.584 1.00 0.00 H ATOM 702 2HG1 VAL A 48 -3.606 7.419 3.362 1.00 0.00 H ATOM 703 3HG1 VAL A 48 -2.052 8.238 3.519 1.00 0.00 H ATOM 704 1HG2 VAL A 48 -1.535 8.752 0.278 1.00 0.00 H ATOM 705 2HG2 VAL A 48 -0.343 7.714 1.066 1.00 0.00 H ATOM 706 3HG2 VAL A 48 -1.127 9.006 1.976 1.00 0.00 H ATOM 707 N PHE A 49 -2.302 3.852 2.415 1.00 0.00 N ATOM 708 CA PHE A 49 -3.112 2.755 3.015 1.00 0.00 C ATOM 709 C PHE A 49 -3.238 2.937 4.525 1.00 0.00 C ATOM 710 O PHE A 49 -2.714 3.873 5.096 1.00 0.00 O ATOM 711 CB PHE A 49 -2.334 1.484 2.699 1.00 0.00 C ATOM 712 CG PHE A 49 -2.803 0.942 1.379 1.00 0.00 C ATOM 713 CD1 PHE A 49 -3.864 0.036 1.339 1.00 0.00 C ATOM 714 CD2 PHE A 49 -2.186 1.354 0.194 1.00 0.00 C ATOM 715 CE1 PHE A 49 -4.309 -0.465 0.115 1.00 0.00 C ATOM 716 CE2 PHE A 49 -2.629 0.853 -1.034 1.00 0.00 C ATOM 717 CZ PHE A 49 -3.692 -0.056 -1.075 1.00 0.00 C ATOM 718 H PHE A 49 -1.323 3.823 2.465 1.00 0.00 H ATOM 719 HA PHE A 49 -4.087 2.712 2.559 1.00 0.00 H ATOM 720 1HB PHE A 49 -1.281 1.711 2.642 1.00 0.00 H ATOM 721 2HB PHE A 49 -2.506 0.751 3.471 1.00 0.00 H ATOM 722 HD1 PHE A 49 -4.339 -0.279 2.256 1.00 0.00 H ATOM 723 HD2 PHE A 49 -1.365 2.055 0.227 1.00 0.00 H ATOM 724 HE1 PHE A 49 -5.130 -1.162 0.090 1.00 0.00 H ATOM 725 HE2 PHE A 49 -2.152 1.171 -1.948 1.00 0.00 H ATOM 726 HZ PHE A 49 -4.036 -0.443 -2.023 1.00 0.00 H ATOM 727 N SER A 50 -3.930 2.046 5.179 1.00 0.00 N ATOM 728 CA SER A 50 -4.086 2.178 6.656 1.00 0.00 C ATOM 729 C SER A 50 -4.303 0.806 7.305 1.00 0.00 C ATOM 730 O SER A 50 -4.866 -0.091 6.710 1.00 0.00 O ATOM 731 CB SER A 50 -5.317 3.063 6.844 1.00 0.00 C ATOM 732 OG SER A 50 -5.577 3.216 8.233 1.00 0.00 O ATOM 733 H SER A 50 -4.346 1.294 4.698 1.00 0.00 H ATOM 734 HA SER A 50 -3.219 2.663 7.080 1.00 0.00 H ATOM 735 1HB SER A 50 -5.135 4.032 6.410 1.00 0.00 H ATOM 736 2HB SER A 50 -6.166 2.606 6.355 1.00 0.00 H ATOM 737 HG SER A 50 -4.749 3.095 8.704 1.00 0.00 H ATOM 738 N ASP A 51 -3.859 0.641 8.522 1.00 0.00 N ATOM 739 CA ASP A 51 -4.036 -0.669 9.215 1.00 0.00 C ATOM 740 C ASP A 51 -3.928 -0.485 10.732 1.00 0.00 C ATOM 741 O ASP A 51 -3.662 -1.417 11.463 1.00 0.00 O ATOM 742 CB ASP A 51 -2.892 -1.545 8.702 1.00 0.00 C ATOM 743 CG ASP A 51 -2.852 -2.852 9.497 1.00 0.00 C ATOM 744 OD1 ASP A 51 -3.793 -3.619 9.386 1.00 0.00 O ATOM 745 OD2 ASP A 51 -1.880 -3.062 10.206 1.00 0.00 O ATOM 746 H ASP A 51 -3.408 1.380 8.982 1.00 0.00 H ATOM 747 HA ASP A 51 -4.985 -1.110 8.952 1.00 0.00 H ATOM 748 1HB ASP A 51 -3.047 -1.763 7.655 1.00 0.00 H ATOM 749 2HB ASP A 51 -1.956 -1.023 8.827 1.00 0.00 H ATOM 750 N PHE A 52 -4.130 0.712 11.211 1.00 0.00 N ATOM 751 CA PHE A 52 -4.034 0.955 12.680 1.00 0.00 C ATOM 752 C PHE A 52 -2.730 0.372 13.229 1.00 0.00 C ATOM 753 O PHE A 52 -2.719 -0.667 13.860 1.00 0.00 O ATOM 754 CB PHE A 52 -5.236 0.235 13.288 1.00 0.00 C ATOM 755 CG PHE A 52 -5.270 0.481 14.780 1.00 0.00 C ATOM 756 CD1 PHE A 52 -5.700 -0.530 15.649 1.00 0.00 C ATOM 757 CD2 PHE A 52 -4.869 1.720 15.294 1.00 0.00 C ATOM 758 CE1 PHE A 52 -5.728 -0.302 17.031 1.00 0.00 C ATOM 759 CE2 PHE A 52 -4.897 1.948 16.675 1.00 0.00 C ATOM 760 CZ PHE A 52 -5.327 0.937 17.544 1.00 0.00 C ATOM 761 H PHE A 52 -4.341 1.453 10.605 1.00 0.00 H ATOM 762 HA PHE A 52 -4.092 2.012 12.889 1.00 0.00 H ATOM 763 1HB PHE A 52 -6.144 0.611 12.840 1.00 0.00 H ATOM 764 2HB PHE A 52 -5.154 -0.825 13.099 1.00 0.00 H ATOM 765 HD1 PHE A 52 -6.010 -1.486 15.254 1.00 0.00 H ATOM 766 HD2 PHE A 52 -4.537 2.500 14.626 1.00 0.00 H ATOM 767 HE1 PHE A 52 -6.061 -1.080 17.701 1.00 0.00 H ATOM 768 HE2 PHE A 52 -4.588 2.904 17.070 1.00 0.00 H ATOM 769 HZ PHE A 52 -5.349 1.114 18.609 1.00 0.00 H ATOM 770 N THR A 53 -1.631 1.034 12.996 1.00 0.00 N ATOM 771 CA THR A 53 -0.327 0.523 13.508 1.00 0.00 C ATOM 772 C THR A 53 0.471 1.670 14.131 1.00 0.00 C ATOM 773 O THR A 53 0.155 2.826 13.943 1.00 0.00 O ATOM 774 CB THR A 53 0.393 -0.034 12.279 1.00 0.00 C ATOM 775 OG1 THR A 53 -0.110 0.598 11.111 1.00 0.00 O ATOM 776 CG2 THR A 53 0.156 -1.542 12.191 1.00 0.00 C ATOM 777 H THR A 53 -1.663 1.873 12.488 1.00 0.00 H ATOM 778 HA THR A 53 -0.489 -0.261 14.230 1.00 0.00 H ATOM 779 HB THR A 53 1.450 0.156 12.364 1.00 0.00 H ATOM 780 HG1 THR A 53 0.118 0.050 10.356 1.00 0.00 H ATOM 781 1HG2 THR A 53 0.086 -1.955 13.186 1.00 0.00 H ATOM 782 2HG2 THR A 53 0.979 -2.006 11.665 1.00 0.00 H ATOM 783 3HG2 THR A 53 -0.763 -1.731 11.657 1.00 0.00 H ATOM 784 N LYS A 54 1.499 1.365 14.874 1.00 0.00 N ATOM 785 CA LYS A 54 2.302 2.450 15.508 1.00 0.00 C ATOM 786 C LYS A 54 3.474 2.840 14.603 1.00 0.00 C ATOM 787 O LYS A 54 4.467 2.146 14.519 1.00 0.00 O ATOM 788 CB LYS A 54 2.813 1.854 16.819 1.00 0.00 C ATOM 789 CG LYS A 54 2.176 2.591 17.998 1.00 0.00 C ATOM 790 CD LYS A 54 1.596 1.574 18.982 1.00 0.00 C ATOM 791 CE LYS A 54 0.343 0.937 18.379 1.00 0.00 C ATOM 792 NZ LYS A 54 -0.604 2.069 18.179 1.00 0.00 N ATOM 793 H LYS A 54 1.739 0.426 15.020 1.00 0.00 H ATOM 794 HA LYS A 54 1.682 3.309 15.711 1.00 0.00 H ATOM 795 1HB LYS A 54 2.551 0.807 16.863 1.00 0.00 H ATOM 796 2HB LYS A 54 3.886 1.960 16.868 1.00 0.00 H ATOM 797 1HG LYS A 54 2.925 3.190 18.496 1.00 0.00 H ATOM 798 2HG LYS A 54 1.384 3.232 17.638 1.00 0.00 H ATOM 799 1HD LYS A 54 2.331 0.806 19.181 1.00 0.00 H ATOM 800 2HD LYS A 54 1.336 2.072 19.904 1.00 0.00 H ATOM 801 1HE LYS A 54 0.577 0.467 17.434 1.00 0.00 H ATOM 802 2HE LYS A 54 -0.082 0.218 19.064 1.00 0.00 H ATOM 803 1HZ LYS A 54 -1.580 1.708 18.178 1.00 0.00 H ATOM 804 2HZ LYS A 54 -0.404 2.530 17.268 1.00 0.00 H ATOM 805 3HZ LYS A 54 -0.491 2.756 18.950 1.00 0.00 H ATOM 806 N ASN A 55 3.361 3.948 13.924 1.00 0.00 N ATOM 807 CA ASN A 55 4.461 4.389 13.018 1.00 0.00 C ATOM 808 C ASN A 55 5.808 4.373 13.748 1.00 0.00 C ATOM 809 O ASN A 55 5.993 5.039 14.747 1.00 0.00 O ATOM 810 CB ASN A 55 4.092 5.816 12.621 1.00 0.00 C ATOM 811 CG ASN A 55 5.179 6.390 11.709 1.00 0.00 C ATOM 812 OD1 ASN A 55 5.051 6.364 10.501 1.00 0.00 O ATOM 813 ND2 ASN A 55 6.251 6.909 12.241 1.00 0.00 N ATOM 814 H ASN A 55 2.548 4.491 14.007 1.00 0.00 H ATOM 815 HA ASN A 55 4.501 3.762 12.142 1.00 0.00 H ATOM 816 1HB ASN A 55 3.147 5.812 12.097 1.00 0.00 H ATOM 817 2HB ASN A 55 4.012 6.425 13.507 1.00 0.00 H ATOM 818 1HD2 ASN A 55 6.354 6.928 13.215 1.00 0.00 H ATOM 819 2HD2 ASN A 55 6.953 7.283 11.667 1.00 0.00 H ATOM 820 N ASP A 56 6.756 3.629 13.243 1.00 0.00 N ATOM 821 CA ASP A 56 8.101 3.581 13.890 1.00 0.00 C ATOM 822 C ASP A 56 9.139 4.237 12.972 1.00 0.00 C ATOM 823 O ASP A 56 10.314 4.293 13.279 1.00 0.00 O ATOM 824 CB ASP A 56 8.407 2.093 14.066 1.00 0.00 C ATOM 825 CG ASP A 56 8.721 1.804 15.535 1.00 0.00 C ATOM 826 OD1 ASP A 56 7.786 1.660 16.305 1.00 0.00 O ATOM 827 OD2 ASP A 56 9.893 1.730 15.867 1.00 0.00 O ATOM 828 H ASP A 56 6.586 3.111 12.428 1.00 0.00 H ATOM 829 HA ASP A 56 8.077 4.072 14.849 1.00 0.00 H ATOM 830 1HB ASP A 56 7.551 1.511 13.759 1.00 0.00 H ATOM 831 2HB ASP A 56 9.260 1.827 13.460 1.00 0.00 H ATOM 832 N ILE A 57 8.705 4.736 11.846 1.00 0.00 N ATOM 833 CA ILE A 57 9.635 5.394 10.892 1.00 0.00 C ATOM 834 C ILE A 57 9.309 6.896 10.840 1.00 0.00 C ATOM 835 O ILE A 57 8.884 7.468 11.824 1.00 0.00 O ATOM 836 CB ILE A 57 9.397 4.693 9.534 1.00 0.00 C ATOM 837 CG1 ILE A 57 7.992 4.099 9.462 1.00 0.00 C ATOM 838 CG2 ILE A 57 10.415 3.570 9.362 1.00 0.00 C ATOM 839 CD1 ILE A 57 7.820 3.321 8.159 1.00 0.00 C ATOM 840 H ILE A 57 7.758 4.684 11.625 1.00 0.00 H ATOM 841 HA ILE A 57 10.655 5.246 11.208 1.00 0.00 H ATOM 842 HB ILE A 57 9.513 5.396 8.743 1.00 0.00 H ATOM 843 1HG1 ILE A 57 7.853 3.434 10.295 1.00 0.00 H ATOM 844 2HG1 ILE A 57 7.267 4.897 9.505 1.00 0.00 H ATOM 845 1HG2 ILE A 57 10.501 3.318 8.315 1.00 0.00 H ATOM 846 2HG2 ILE A 57 10.090 2.704 9.917 1.00 0.00 H ATOM 847 3HG2 ILE A 57 11.376 3.896 9.733 1.00 0.00 H ATOM 848 1HD1 ILE A 57 7.447 2.332 8.379 1.00 0.00 H ATOM 849 2HD1 ILE A 57 8.772 3.244 7.659 1.00 0.00 H ATOM 850 3HD1 ILE A 57 7.116 3.837 7.522 1.00 0.00 H ATOM 851 N VAL A 58 9.507 7.550 9.729 1.00 0.00 N ATOM 852 CA VAL A 58 9.207 9.010 9.673 1.00 0.00 C ATOM 853 C VAL A 58 8.203 9.319 8.566 1.00 0.00 C ATOM 854 O VAL A 58 7.068 9.674 8.814 1.00 0.00 O ATOM 855 CB VAL A 58 10.549 9.672 9.375 1.00 0.00 C ATOM 856 CG1 VAL A 58 10.441 11.179 9.601 1.00 0.00 C ATOM 857 CG2 VAL A 58 11.623 9.097 10.291 1.00 0.00 C ATOM 858 H VAL A 58 9.857 7.095 8.942 1.00 0.00 H ATOM 859 HA VAL A 58 8.836 9.352 10.609 1.00 0.00 H ATOM 860 HB VAL A 58 10.818 9.482 8.354 1.00 0.00 H ATOM 861 1HG1 VAL A 58 11.203 11.494 10.296 1.00 0.00 H ATOM 862 2HG1 VAL A 58 9.466 11.413 10.002 1.00 0.00 H ATOM 863 3HG1 VAL A 58 10.576 11.694 8.661 1.00 0.00 H ATOM 864 1HG2 VAL A 58 12.011 9.881 10.926 1.00 0.00 H ATOM 865 2HG2 VAL A 58 12.422 8.693 9.688 1.00 0.00 H ATOM 866 3HG2 VAL A 58 11.197 8.314 10.900 1.00 0.00 H ATOM 867 N GLN A 59 8.627 9.191 7.355 1.00 0.00 N ATOM 868 CA GLN A 59 7.729 9.475 6.198 1.00 0.00 C ATOM 869 C GLN A 59 7.246 10.926 6.237 1.00 0.00 C ATOM 870 O GLN A 59 7.836 11.771 6.881 1.00 0.00 O ATOM 871 CB GLN A 59 6.547 8.518 6.360 1.00 0.00 C ATOM 872 CG GLN A 59 6.449 7.609 5.135 1.00 0.00 C ATOM 873 CD GLN A 59 6.514 8.454 3.861 1.00 0.00 C ATOM 874 OE1 GLN A 59 7.583 8.745 3.363 1.00 0.00 O ATOM 875 NE2 GLN A 59 5.405 8.857 3.305 1.00 0.00 N ATOM 876 H GLN A 59 9.545 8.906 7.205 1.00 0.00 H ATOM 877 HA GLN A 59 8.242 9.278 5.272 1.00 0.00 H ATOM 878 1HB GLN A 59 6.691 7.915 7.245 1.00 0.00 H ATOM 879 2HB GLN A 59 5.635 9.087 6.457 1.00 0.00 H ATOM 880 1HG GLN A 59 7.267 6.904 5.143 1.00 0.00 H ATOM 881 2HG GLN A 59 5.513 7.074 5.160 1.00 0.00 H ATOM 882 1HE2 GLN A 59 4.542 8.617 3.702 1.00 0.00 H ATOM 883 2HE2 GLN A 59 5.435 9.400 2.490 1.00 0.00 H ATOM 884 N ASN A 60 6.178 11.218 5.547 1.00 0.00 N ATOM 885 CA ASN A 60 5.654 12.616 5.537 1.00 0.00 C ATOM 886 C ASN A 60 4.169 12.632 5.904 1.00 0.00 C ATOM 887 O ASN A 60 3.634 11.670 6.412 1.00 0.00 O ATOM 888 CB ASN A 60 5.847 13.102 4.100 1.00 0.00 C ATOM 889 CG ASN A 60 7.324 13.419 3.858 1.00 0.00 C ATOM 890 OD1 ASN A 60 7.992 13.955 4.718 1.00 0.00 O ATOM 891 ND2 ASN A 60 7.863 13.107 2.712 1.00 0.00 N ATOM 892 H ASN A 60 5.720 10.519 5.033 1.00 0.00 H ATOM 893 HA ASN A 60 6.220 13.236 6.215 1.00 0.00 H ATOM 894 1HB ASN A 60 5.526 12.331 3.414 1.00 0.00 H ATOM 895 2HB ASN A 60 5.260 13.994 3.941 1.00 0.00 H ATOM 896 1HD2 ASN A 60 7.324 12.674 2.017 1.00 0.00 H ATOM 897 2HD2 ASN A 60 8.809 13.304 2.546 1.00 0.00 H ATOM 898 N TYR A 61 3.501 13.724 5.638 1.00 0.00 N ATOM 899 CA TYR A 61 2.044 13.825 5.956 1.00 0.00 C ATOM 900 C TYR A 61 1.263 12.638 5.386 1.00 0.00 C ATOM 901 O TYR A 61 0.124 12.420 5.744 1.00 0.00 O ATOM 902 CB TYR A 61 1.592 15.102 5.279 1.00 0.00 C ATOM 903 CG TYR A 61 0.420 15.703 6.031 1.00 0.00 C ATOM 904 CD1 TYR A 61 0.586 16.194 7.331 1.00 0.00 C ATOM 905 CD2 TYR A 61 -0.828 15.802 5.403 1.00 0.00 C ATOM 906 CE1 TYR A 61 -0.496 16.782 8.000 1.00 0.00 C ATOM 907 CE2 TYR A 61 -1.906 16.389 6.068 1.00 0.00 C ATOM 908 CZ TYR A 61 -1.742 16.881 7.368 1.00 0.00 C ATOM 909 OH TYR A 61 -2.809 17.460 8.027 1.00 0.00 O ATOM 910 H TYR A 61 3.960 14.482 5.220 1.00 0.00 H ATOM 911 HA TYR A 61 1.886 13.920 7.009 1.00 0.00 H ATOM 912 1HB TYR A 61 2.410 15.808 5.266 1.00 0.00 H ATOM 913 2HB TYR A 61 1.292 14.883 4.264 1.00 0.00 H ATOM 914 HD1 TYR A 61 1.548 16.121 7.816 1.00 0.00 H ATOM 915 HD2 TYR A 61 -0.956 15.427 4.400 1.00 0.00 H ATOM 916 HE1 TYR A 61 -0.366 17.165 9.000 1.00 0.00 H ATOM 917 HE2 TYR A 61 -2.855 16.483 5.570 1.00 0.00 H ATOM 918 HH TYR A 61 -2.528 17.669 8.920 1.00 0.00 H ATOM 919 N LEU A 62 1.843 11.895 4.473 1.00 0.00 N ATOM 920 CA LEU A 62 1.104 10.753 3.849 1.00 0.00 C ATOM 921 C LEU A 62 -0.010 11.318 2.983 1.00 0.00 C ATOM 922 O LEU A 62 -0.045 11.148 1.780 1.00 0.00 O ATOM 923 CB LEU A 62 0.523 9.922 5.001 1.00 0.00 C ATOM 924 CG LEU A 62 1.589 9.703 6.073 1.00 0.00 C ATOM 925 CD1 LEU A 62 1.080 8.691 7.105 1.00 0.00 C ATOM 926 CD2 LEU A 62 2.864 9.165 5.421 1.00 0.00 C ATOM 927 H LEU A 62 2.750 12.107 4.173 1.00 0.00 H ATOM 928 HA LEU A 62 1.762 10.159 3.259 1.00 0.00 H ATOM 929 1HB LEU A 62 -0.321 10.440 5.430 1.00 0.00 H ATOM 930 2HB LEU A 62 0.199 8.965 4.621 1.00 0.00 H ATOM 931 HG LEU A 62 1.799 10.640 6.562 1.00 0.00 H ATOM 932 1HD1 LEU A 62 1.921 8.194 7.567 1.00 0.00 H ATOM 933 2HD1 LEU A 62 0.454 7.959 6.616 1.00 0.00 H ATOM 934 3HD1 LEU A 62 0.506 9.205 7.862 1.00 0.00 H ATOM 935 1HD2 LEU A 62 3.623 9.027 6.177 1.00 0.00 H ATOM 936 2HD2 LEU A 62 3.216 9.868 4.681 1.00 0.00 H ATOM 937 3HD2 LEU A 62 2.654 8.217 4.946 1.00 0.00 H ATOM 938 N TYR A 63 -0.901 12.009 3.606 1.00 0.00 N ATOM 939 CA TYR A 63 -2.029 12.637 2.877 1.00 0.00 C ATOM 940 C TYR A 63 -2.914 11.573 2.234 1.00 0.00 C ATOM 941 O TYR A 63 -2.716 10.390 2.424 1.00 0.00 O ATOM 942 CB TYR A 63 -1.384 13.528 1.818 1.00 0.00 C ATOM 943 CG TYR A 63 -2.372 14.598 1.464 1.00 0.00 C ATOM 944 CD1 TYR A 63 -3.050 15.262 2.484 1.00 0.00 C ATOM 945 CD2 TYR A 63 -2.649 14.893 0.127 1.00 0.00 C ATOM 946 CE1 TYR A 63 -4.011 16.218 2.173 1.00 0.00 C ATOM 947 CE2 TYR A 63 -3.600 15.871 -0.190 1.00 0.00 C ATOM 948 CZ TYR A 63 -4.286 16.532 0.834 1.00 0.00 C ATOM 949 OH TYR A 63 -5.239 17.483 0.528 1.00 0.00 O ATOM 950 H TYR A 63 -0.819 12.124 4.568 1.00 0.00 H ATOM 951 HA TYR A 63 -2.616 13.244 3.550 1.00 0.00 H ATOM 952 1HB TYR A 63 -0.483 13.974 2.216 1.00 0.00 H ATOM 953 2HB TYR A 63 -1.149 12.945 0.941 1.00 0.00 H ATOM 954 HD1 TYR A 63 -2.815 15.047 3.519 1.00 0.00 H ATOM 955 HD2 TYR A 63 -2.115 14.381 -0.660 1.00 0.00 H ATOM 956 HE1 TYR A 63 -4.530 16.724 2.965 1.00 0.00 H ATOM 957 HE2 TYR A 63 -3.791 16.128 -1.225 1.00 0.00 H ATOM 958 HH TYR A 63 -4.796 18.224 0.108 1.00 0.00 H ATOM 959 N ASP A 64 -3.902 11.980 1.488 1.00 0.00 N ATOM 960 CA ASP A 64 -4.801 10.977 0.861 1.00 0.00 C ATOM 961 C ASP A 64 -5.405 10.108 1.964 1.00 0.00 C ATOM 962 O ASP A 64 -5.616 8.923 1.798 1.00 0.00 O ATOM 963 CB ASP A 64 -3.896 10.155 -0.055 1.00 0.00 C ATOM 964 CG ASP A 64 -4.353 10.325 -1.504 1.00 0.00 C ATOM 965 OD1 ASP A 64 -3.951 9.523 -2.330 1.00 0.00 O ATOM 966 OD2 ASP A 64 -5.097 11.256 -1.763 1.00 0.00 O ATOM 967 H ASP A 64 -4.060 12.939 1.353 1.00 0.00 H ATOM 968 HA ASP A 64 -5.575 11.461 0.287 1.00 0.00 H ATOM 969 1HB ASP A 64 -2.877 10.501 0.045 1.00 0.00 H ATOM 970 2HB ASP A 64 -3.951 9.113 0.220 1.00 0.00 H ATOM 971 N ARG A 65 -5.668 10.696 3.099 1.00 0.00 N ATOM 972 CA ARG A 65 -6.241 9.919 4.230 1.00 0.00 C ATOM 973 C ARG A 65 -7.453 10.647 4.820 1.00 0.00 C ATOM 974 O ARG A 65 -7.591 10.768 6.021 1.00 0.00 O ATOM 975 CB ARG A 65 -5.106 9.838 5.254 1.00 0.00 C ATOM 976 CG ARG A 65 -4.862 11.222 5.859 1.00 0.00 C ATOM 977 CD ARG A 65 -3.369 11.555 5.787 1.00 0.00 C ATOM 978 NE ARG A 65 -2.924 11.617 7.206 1.00 0.00 N ATOM 979 CZ ARG A 65 -2.953 12.751 7.850 1.00 0.00 C ATOM 980 NH1 ARG A 65 -4.077 13.405 7.970 1.00 0.00 N ATOM 981 NH2 ARG A 65 -1.859 13.233 8.373 1.00 0.00 N ATOM 982 H ARG A 65 -5.476 11.651 3.210 1.00 0.00 H ATOM 983 HA ARG A 65 -6.515 8.929 3.906 1.00 0.00 H ATOM 984 1HB ARG A 65 -5.376 9.144 6.036 1.00 0.00 H ATOM 985 2HB ARG A 65 -4.205 9.498 4.765 1.00 0.00 H ATOM 986 1HG ARG A 65 -5.424 11.961 5.306 1.00 0.00 H ATOM 987 2HG ARG A 65 -5.180 11.224 6.891 1.00 0.00 H ATOM 988 1HD ARG A 65 -2.836 10.778 5.257 1.00 0.00 H ATOM 989 2HD ARG A 65 -3.218 12.510 5.310 1.00 0.00 H ATOM 990 HE ARG A 65 -2.607 10.807 7.657 1.00 0.00 H ATOM 991 1HH1 ARG A 65 -4.915 13.037 7.566 1.00 0.00 H ATOM 992 2HH1 ARG A 65 -4.100 14.273 8.466 1.00 0.00 H ATOM 993 1HH2 ARG A 65 -0.998 12.733 8.279 1.00 0.00 H ATOM 994 2HH2 ARG A 65 -1.882 14.102 8.867 1.00 0.00 H ATOM 995 N TYR A 66 -8.339 11.122 3.986 1.00 0.00 N ATOM 996 CA TYR A 66 -9.548 11.828 4.509 1.00 0.00 C ATOM 997 C TYR A 66 -10.682 10.815 4.685 1.00 0.00 C ATOM 998 O TYR A 66 -11.624 10.773 3.919 1.00 0.00 O ATOM 999 CB TYR A 66 -9.942 12.895 3.469 1.00 0.00 C ATOM 1000 CG TYR A 66 -8.789 13.231 2.539 1.00 0.00 C ATOM 1001 CD1 TYR A 66 -8.632 12.520 1.342 1.00 0.00 C ATOM 1002 CD2 TYR A 66 -7.888 14.262 2.861 1.00 0.00 C ATOM 1003 CE1 TYR A 66 -7.581 12.832 0.472 1.00 0.00 C ATOM 1004 CE2 TYR A 66 -6.839 14.570 1.989 1.00 0.00 C ATOM 1005 CZ TYR A 66 -6.686 13.855 0.794 1.00 0.00 C ATOM 1006 OH TYR A 66 -5.650 14.163 -0.066 1.00 0.00 O ATOM 1007 H TYR A 66 -8.216 11.004 3.023 1.00 0.00 H ATOM 1008 HA TYR A 66 -9.322 12.300 5.453 1.00 0.00 H ATOM 1009 1HB TYR A 66 -10.769 12.525 2.885 1.00 0.00 H ATOM 1010 2HB TYR A 66 -10.252 13.790 3.988 1.00 0.00 H ATOM 1011 HD1 TYR A 66 -9.323 11.728 1.091 1.00 0.00 H ATOM 1012 HD2 TYR A 66 -7.998 14.821 3.782 1.00 0.00 H ATOM 1013 HE1 TYR A 66 -7.464 12.282 -0.450 1.00 0.00 H ATOM 1014 HE2 TYR A 66 -6.149 15.359 2.236 1.00 0.00 H ATOM 1015 HH TYR A 66 -5.637 13.503 -0.762 1.00 0.00 H ATOM 1016 N LEU A 67 -10.577 9.991 5.687 1.00 0.00 N ATOM 1017 CA LEU A 67 -11.618 8.950 5.941 1.00 0.00 C ATOM 1018 C LEU A 67 -13.030 9.509 5.740 1.00 0.00 C ATOM 1019 O LEU A 67 -13.230 10.701 5.613 1.00 0.00 O ATOM 1020 CB LEU A 67 -11.413 8.547 7.399 1.00 0.00 C ATOM 1021 CG LEU A 67 -10.194 7.632 7.509 1.00 0.00 C ATOM 1022 CD1 LEU A 67 -9.644 7.684 8.935 1.00 0.00 C ATOM 1023 CD2 LEU A 67 -10.605 6.199 7.172 1.00 0.00 C ATOM 1024 H LEU A 67 -9.798 10.049 6.275 1.00 0.00 H ATOM 1025 HA LEU A 67 -11.459 8.097 5.302 1.00 0.00 H ATOM 1026 1HB LEU A 67 -11.255 9.433 7.998 1.00 0.00 H ATOM 1027 2HB LEU A 67 -12.286 8.023 7.755 1.00 0.00 H ATOM 1028 HG LEU A 67 -9.432 7.963 6.818 1.00 0.00 H ATOM 1029 1HD1 LEU A 67 -9.322 8.691 9.161 1.00 0.00 H ATOM 1030 2HD1 LEU A 67 -8.804 7.010 9.023 1.00 0.00 H ATOM 1031 3HD1 LEU A 67 -10.416 7.388 9.629 1.00 0.00 H ATOM 1032 1HD2 LEU A 67 -10.504 6.035 6.109 1.00 0.00 H ATOM 1033 2HD2 LEU A 67 -11.633 6.043 7.463 1.00 0.00 H ATOM 1034 3HD2 LEU A 67 -9.970 5.506 7.706 1.00 0.00 H ATOM 1035 N ILE A 68 -14.011 8.644 5.713 1.00 0.00 N ATOM 1036 CA ILE A 68 -15.419 9.102 5.522 1.00 0.00 C ATOM 1037 C ILE A 68 -15.756 10.223 6.510 1.00 0.00 C ATOM 1038 O ILE A 68 -15.618 11.388 6.202 1.00 0.00 O ATOM 1039 CB ILE A 68 -16.278 7.867 5.798 1.00 0.00 C ATOM 1040 CG1 ILE A 68 -15.933 6.770 4.788 1.00 0.00 C ATOM 1041 CG2 ILE A 68 -17.758 8.235 5.664 1.00 0.00 C ATOM 1042 CD1 ILE A 68 -16.975 5.653 4.869 1.00 0.00 C ATOM 1043 H ILE A 68 -13.820 7.687 5.818 1.00 0.00 H ATOM 1044 HA ILE A 68 -15.571 9.437 4.510 1.00 0.00 H ATOM 1045 HB ILE A 68 -16.085 7.509 6.798 1.00 0.00 H ATOM 1046 1HG1 ILE A 68 -15.927 7.188 3.791 1.00 0.00 H ATOM 1047 2HG1 ILE A 68 -14.958 6.367 5.016 1.00 0.00 H ATOM 1048 1HG2 ILE A 68 -18.358 7.337 5.695 1.00 0.00 H ATOM 1049 2HG2 ILE A 68 -17.917 8.743 4.724 1.00 0.00 H ATOM 1050 3HG2 ILE A 68 -18.040 8.886 6.477 1.00 0.00 H ATOM 1051 1HD1 ILE A 68 -17.322 5.560 5.889 1.00 0.00 H ATOM 1052 2HD1 ILE A 68 -16.530 4.721 4.554 1.00 0.00 H ATOM 1053 3HD1 ILE A 68 -17.810 5.890 4.226 1.00 0.00 H ATOM 1054 N ASP A 69 -16.201 9.882 7.692 1.00 0.00 N ATOM 1055 CA ASP A 69 -16.546 10.932 8.697 1.00 0.00 C ATOM 1056 C ASP A 69 -15.494 12.044 8.675 1.00 0.00 C ATOM 1057 O ASP A 69 -14.318 11.790 8.505 1.00 0.00 O ATOM 1058 CB ASP A 69 -16.539 10.203 10.040 1.00 0.00 C ATOM 1059 CG ASP A 69 -17.705 9.213 10.089 1.00 0.00 C ATOM 1060 OD1 ASP A 69 -18.544 9.356 10.964 1.00 0.00 O ATOM 1061 OD2 ASP A 69 -17.742 8.332 9.246 1.00 0.00 O ATOM 1062 H ASP A 69 -16.309 8.936 7.921 1.00 0.00 H ATOM 1063 HA ASP A 69 -17.528 11.333 8.500 1.00 0.00 H ATOM 1064 1HB ASP A 69 -15.606 9.667 10.154 1.00 0.00 H ATOM 1065 2HB ASP A 69 -16.643 10.919 10.841 1.00 0.00 H ATOM 1066 N TYR A 70 -15.905 13.276 8.832 1.00 0.00 N ATOM 1067 CA TYR A 70 -14.914 14.394 8.805 1.00 0.00 C ATOM 1068 C TYR A 70 -14.414 14.687 10.213 1.00 0.00 C ATOM 1069 O TYR A 70 -13.724 15.656 10.458 1.00 0.00 O ATOM 1070 CB TYR A 70 -15.682 15.590 8.245 1.00 0.00 C ATOM 1071 CG TYR A 70 -15.678 15.489 6.747 1.00 0.00 C ATOM 1072 CD1 TYR A 70 -15.527 14.239 6.154 1.00 0.00 C ATOM 1073 CD2 TYR A 70 -15.817 16.631 5.957 1.00 0.00 C ATOM 1074 CE1 TYR A 70 -15.513 14.118 4.770 1.00 0.00 C ATOM 1075 CE2 TYR A 70 -15.802 16.515 4.563 1.00 0.00 C ATOM 1076 CZ TYR A 70 -15.648 15.255 3.968 1.00 0.00 C ATOM 1077 OH TYR A 70 -15.642 15.132 2.595 1.00 0.00 O ATOM 1078 H TYR A 70 -16.857 13.466 8.959 1.00 0.00 H ATOM 1079 HA TYR A 70 -14.094 14.147 8.140 1.00 0.00 H ATOM 1080 1HB TYR A 70 -16.698 15.575 8.611 1.00 0.00 H ATOM 1081 2HB TYR A 70 -15.199 16.507 8.546 1.00 0.00 H ATOM 1082 HD1 TYR A 70 -15.416 13.363 6.777 1.00 0.00 H ATOM 1083 HD2 TYR A 70 -15.934 17.599 6.420 1.00 0.00 H ATOM 1084 HE1 TYR A 70 -15.388 13.148 4.325 1.00 0.00 H ATOM 1085 HE2 TYR A 70 -15.888 17.403 3.948 1.00 0.00 H ATOM 1086 HH TYR A 70 -15.707 14.197 2.381 1.00 0.00 H ATOM 1087 N GLU A 71 -14.778 13.855 11.140 1.00 0.00 N ATOM 1088 CA GLU A 71 -14.361 14.061 12.548 1.00 0.00 C ATOM 1089 C GLU A 71 -12.968 13.476 12.784 1.00 0.00 C ATOM 1090 O GLU A 71 -12.010 14.192 12.993 1.00 0.00 O ATOM 1091 CB GLU A 71 -15.400 13.311 13.385 1.00 0.00 C ATOM 1092 CG GLU A 71 -16.779 13.364 12.717 1.00 0.00 C ATOM 1093 CD GLU A 71 -17.842 13.703 13.763 1.00 0.00 C ATOM 1094 OE1 GLU A 71 -18.963 13.981 13.372 1.00 0.00 O ATOM 1095 OE2 GLU A 71 -17.517 13.680 14.939 1.00 0.00 O ATOM 1096 H GLU A 71 -15.344 13.094 10.911 1.00 0.00 H ATOM 1097 HA GLU A 71 -14.378 15.111 12.797 1.00 0.00 H ATOM 1098 1HB GLU A 71 -15.098 12.280 13.497 1.00 0.00 H ATOM 1099 2HB GLU A 71 -15.461 13.768 14.346 1.00 0.00 H ATOM 1100 1HG GLU A 71 -16.777 14.122 11.947 1.00 0.00 H ATOM 1101 2HG GLU A 71 -16.999 12.404 12.277 1.00 0.00 H ATOM 1102 N ASN A 72 -12.850 12.177 12.757 1.00 0.00 N ATOM 1103 CA ASN A 72 -11.518 11.546 12.988 1.00 0.00 C ATOM 1104 C ASN A 72 -10.601 11.787 11.788 1.00 0.00 C ATOM 1105 O ASN A 72 -10.978 12.413 10.818 1.00 0.00 O ATOM 1106 CB ASN A 72 -11.803 10.053 13.150 1.00 0.00 C ATOM 1107 CG ASN A 72 -11.581 9.645 14.608 1.00 0.00 C ATOM 1108 OD1 ASN A 72 -10.461 9.421 15.022 1.00 0.00 O ATOM 1109 ND2 ASN A 72 -12.607 9.536 15.409 1.00 0.00 N ATOM 1110 H ASN A 72 -13.637 11.617 12.589 1.00 0.00 H ATOM 1111 HA ASN A 72 -11.070 11.934 13.887 1.00 0.00 H ATOM 1112 1HB ASN A 72 -12.825 9.851 12.869 1.00 0.00 H ATOM 1113 2HB ASN A 72 -11.137 9.490 12.515 1.00 0.00 H ATOM 1114 1HD2 ASN A 72 -13.509 9.715 15.075 1.00 0.00 H ATOM 1115 2HD2 ASN A 72 -12.472 9.275 16.345 1.00 0.00 H ATOM 1116 N LYS A 73 -9.395 11.294 11.850 1.00 0.00 N ATOM 1117 CA LYS A 73 -8.447 11.491 10.720 1.00 0.00 C ATOM 1118 C LYS A 73 -7.183 10.653 10.931 1.00 0.00 C ATOM 1119 O LYS A 73 -6.518 10.760 11.943 1.00 0.00 O ATOM 1120 CB LYS A 73 -8.116 12.982 10.747 1.00 0.00 C ATOM 1121 CG LYS A 73 -7.553 13.359 12.119 1.00 0.00 C ATOM 1122 CD LYS A 73 -6.037 13.533 12.021 1.00 0.00 C ATOM 1123 CE LYS A 73 -5.636 14.881 12.625 1.00 0.00 C ATOM 1124 NZ LYS A 73 -6.045 14.798 14.054 1.00 0.00 N ATOM 1125 H LYS A 73 -9.114 10.795 12.642 1.00 0.00 H ATOM 1126 HA LYS A 73 -8.918 11.235 9.783 1.00 0.00 H ATOM 1127 1HB LYS A 73 -7.385 13.202 9.983 1.00 0.00 H ATOM 1128 2HB LYS A 73 -9.013 13.550 10.561 1.00 0.00 H ATOM 1129 1HG LYS A 73 -8.001 14.285 12.450 1.00 0.00 H ATOM 1130 2HG LYS A 73 -7.779 12.577 12.829 1.00 0.00 H ATOM 1131 1HD LYS A 73 -5.549 12.734 12.560 1.00 0.00 H ATOM 1132 2HD LYS A 73 -5.738 13.502 10.984 1.00 0.00 H ATOM 1133 1HE LYS A 73 -4.567 15.023 12.545 1.00 0.00 H ATOM 1134 2HE LYS A 73 -6.163 15.684 12.135 1.00 0.00 H ATOM 1135 1HZ LYS A 73 -5.862 15.708 14.521 1.00 0.00 H ATOM 1136 2HZ LYS A 73 -5.499 14.048 14.527 1.00 0.00 H ATOM 1137 3HZ LYS A 73 -7.060 14.578 14.113 1.00 0.00 H ATOM 1138 N LEU A 74 -6.847 9.818 9.985 1.00 0.00 N ATOM 1139 CA LEU A 74 -5.627 8.974 10.133 1.00 0.00 C ATOM 1140 C LEU A 74 -4.405 9.853 10.418 1.00 0.00 C ATOM 1141 O LEU A 74 -4.090 10.755 9.668 1.00 0.00 O ATOM 1142 CB LEU A 74 -5.468 8.264 8.787 1.00 0.00 C ATOM 1143 CG LEU A 74 -5.822 6.784 8.937 1.00 0.00 C ATOM 1144 CD1 LEU A 74 -5.449 6.036 7.656 1.00 0.00 C ATOM 1145 CD2 LEU A 74 -5.047 6.189 10.115 1.00 0.00 C ATOM 1146 H LEU A 74 -7.397 9.748 9.177 1.00 0.00 H ATOM 1147 HA LEU A 74 -5.764 8.250 10.920 1.00 0.00 H ATOM 1148 1HB LEU A 74 -6.126 8.720 8.061 1.00 0.00 H ATOM 1149 2HB LEU A 74 -4.445 8.355 8.452 1.00 0.00 H ATOM 1150 HG LEU A 74 -6.884 6.683 9.115 1.00 0.00 H ATOM 1151 1HD1 LEU A 74 -4.485 5.563 7.784 1.00 0.00 H ATOM 1152 2HD1 LEU A 74 -5.401 6.733 6.833 1.00 0.00 H ATOM 1153 3HD1 LEU A 74 -6.194 5.283 7.449 1.00 0.00 H ATOM 1154 1HD2 LEU A 74 -4.751 5.178 9.878 1.00 0.00 H ATOM 1155 2HD2 LEU A 74 -5.674 6.184 10.993 1.00 0.00 H ATOM 1156 3HD2 LEU A 74 -4.167 6.786 10.305 1.00 0.00 H ATOM 1157 N GLU A 75 -3.716 9.597 11.495 1.00 0.00 N ATOM 1158 CA GLU A 75 -2.515 10.417 11.823 1.00 0.00 C ATOM 1159 C GLU A 75 -1.262 9.806 11.208 1.00 0.00 C ATOM 1160 O GLU A 75 -1.297 8.747 10.613 1.00 0.00 O ATOM 1161 CB GLU A 75 -2.418 10.396 13.343 1.00 0.00 C ATOM 1162 CG GLU A 75 -2.185 8.969 13.809 1.00 0.00 C ATOM 1163 CD GLU A 75 -3.240 8.587 14.848 1.00 0.00 C ATOM 1164 OE1 GLU A 75 -3.058 8.935 16.003 1.00 0.00 O ATOM 1165 OE2 GLU A 75 -4.212 7.952 14.472 1.00 0.00 O ATOM 1166 H GLU A 75 -3.986 8.864 12.086 1.00 0.00 H ATOM 1167 HA GLU A 75 -2.636 11.422 11.488 1.00 0.00 H ATOM 1168 1HB GLU A 75 -1.593 11.019 13.660 1.00 0.00 H ATOM 1169 2HB GLU A 75 -3.333 10.766 13.768 1.00 0.00 H ATOM 1170 1HG GLU A 75 -2.247 8.300 12.963 1.00 0.00 H ATOM 1171 2HG GLU A 75 -1.210 8.903 14.248 1.00 0.00 H ATOM 1172 N LEU A 76 -0.149 10.461 11.368 1.00 0.00 N ATOM 1173 CA LEU A 76 1.120 9.921 10.817 1.00 0.00 C ATOM 1174 C LEU A 76 1.552 8.703 11.636 1.00 0.00 C ATOM 1175 O LEU A 76 2.543 8.066 11.344 1.00 0.00 O ATOM 1176 CB LEU A 76 2.129 11.059 10.976 1.00 0.00 C ATOM 1177 CG LEU A 76 1.803 12.171 9.980 1.00 0.00 C ATOM 1178 CD1 LEU A 76 2.457 13.477 10.436 1.00 0.00 C ATOM 1179 CD2 LEU A 76 2.344 11.788 8.603 1.00 0.00 C ATOM 1180 H LEU A 76 -0.147 11.305 11.865 1.00 0.00 H ATOM 1181 HA LEU A 76 1.008 9.665 9.775 1.00 0.00 H ATOM 1182 1HB LEU A 76 2.078 11.448 11.983 1.00 0.00 H ATOM 1183 2HB LEU A 76 3.124 10.687 10.785 1.00 0.00 H ATOM 1184 HG LEU A 76 0.732 12.303 9.925 1.00 0.00 H ATOM 1185 1HD1 LEU A 76 3.379 13.625 9.895 1.00 0.00 H ATOM 1186 2HD1 LEU A 76 2.665 13.425 11.495 1.00 0.00 H ATOM 1187 3HD1 LEU A 76 1.788 14.302 10.240 1.00 0.00 H ATOM 1188 1HD2 LEU A 76 2.337 10.712 8.501 1.00 0.00 H ATOM 1189 2HD2 LEU A 76 3.354 12.153 8.500 1.00 0.00 H ATOM 1190 3HD2 LEU A 76 1.722 12.226 7.837 1.00 0.00 H ATOM 1191 N ASN A 77 0.815 8.385 12.668 1.00 0.00 N ATOM 1192 CA ASN A 77 1.189 7.215 13.515 1.00 0.00 C ATOM 1193 C ASN A 77 0.373 5.977 13.132 1.00 0.00 C ATOM 1194 O ASN A 77 0.106 5.132 13.960 1.00 0.00 O ATOM 1195 CB ASN A 77 0.854 7.635 14.947 1.00 0.00 C ATOM 1196 CG ASN A 77 1.326 9.069 15.193 1.00 0.00 C ATOM 1197 OD1 ASN A 77 2.075 9.618 14.410 1.00 0.00 O ATOM 1198 ND2 ASN A 77 0.917 9.700 16.259 1.00 0.00 N ATOM 1199 H ASN A 77 0.020 8.922 12.891 1.00 0.00 H ATOM 1200 HA ASN A 77 2.244 7.012 13.430 1.00 0.00 H ATOM 1201 1HB ASN A 77 -0.213 7.578 15.097 1.00 0.00 H ATOM 1202 2HB ASN A 77 1.349 6.972 15.641 1.00 0.00 H ATOM 1203 1HD2 ASN A 77 0.315 9.256 16.891 1.00 0.00 H ATOM 1204 2HD2 ASN A 77 1.211 10.619 16.427 1.00 0.00 H ATOM 1205 N GLU A 78 -0.033 5.856 11.895 1.00 0.00 N ATOM 1206 CA GLU A 78 -0.835 4.660 11.502 1.00 0.00 C ATOM 1207 C GLU A 78 -0.756 4.410 9.991 1.00 0.00 C ATOM 1208 O GLU A 78 -0.047 3.535 9.534 1.00 0.00 O ATOM 1209 CB GLU A 78 -2.268 4.997 11.918 1.00 0.00 C ATOM 1210 CG GLU A 78 -2.563 4.385 13.288 1.00 0.00 C ATOM 1211 CD GLU A 78 -2.763 5.500 14.316 1.00 0.00 C ATOM 1212 OE1 GLU A 78 -1.919 6.379 14.376 1.00 0.00 O ATOM 1213 OE2 GLU A 78 -3.755 5.456 15.024 1.00 0.00 O ATOM 1214 H GLU A 78 0.185 6.544 11.233 1.00 0.00 H ATOM 1215 HA GLU A 78 -0.497 3.789 12.041 1.00 0.00 H ATOM 1216 1HB GLU A 78 -2.382 6.070 11.970 1.00 0.00 H ATOM 1217 2HB GLU A 78 -2.959 4.596 11.190 1.00 0.00 H ATOM 1218 1HG GLU A 78 -3.460 3.784 13.228 1.00 0.00 H ATOM 1219 2HG GLU A 78 -1.733 3.762 13.591 1.00 0.00 H ATOM 1220 N GLY A 79 -1.486 5.164 9.213 1.00 0.00 N ATOM 1221 CA GLY A 79 -1.460 4.957 7.736 1.00 0.00 C ATOM 1222 C GLY A 79 -0.075 5.302 7.189 1.00 0.00 C ATOM 1223 O GLY A 79 0.816 5.680 7.923 1.00 0.00 O ATOM 1224 H GLY A 79 -2.056 5.860 9.599 1.00 0.00 H ATOM 1225 1HA GLY A 79 -1.690 3.924 7.515 1.00 0.00 H ATOM 1226 2HA GLY A 79 -2.196 5.596 7.273 1.00 0.00 H ATOM 1227 N PHE A 80 0.113 5.179 5.902 1.00 0.00 N ATOM 1228 CA PHE A 80 1.443 5.509 5.316 1.00 0.00 C ATOM 1229 C PHE A 80 1.301 5.772 3.816 1.00 0.00 C ATOM 1230 O PHE A 80 0.268 5.521 3.229 1.00 0.00 O ATOM 1231 CB PHE A 80 2.316 4.281 5.578 1.00 0.00 C ATOM 1232 CG PHE A 80 1.733 3.077 4.878 1.00 0.00 C ATOM 1233 CD1 PHE A 80 2.427 2.482 3.817 1.00 0.00 C ATOM 1234 CD2 PHE A 80 0.502 2.552 5.291 1.00 0.00 C ATOM 1235 CE1 PHE A 80 1.891 1.363 3.169 1.00 0.00 C ATOM 1236 CE2 PHE A 80 -0.034 1.434 4.643 1.00 0.00 C ATOM 1237 CZ PHE A 80 0.660 0.839 3.581 1.00 0.00 C ATOM 1238 H PHE A 80 -0.620 4.876 5.320 1.00 0.00 H ATOM 1239 HA PHE A 80 1.864 6.371 5.809 1.00 0.00 H ATOM 1240 1HB PHE A 80 3.313 4.466 5.206 1.00 0.00 H ATOM 1241 2HB PHE A 80 2.359 4.092 6.640 1.00 0.00 H ATOM 1242 HD1 PHE A 80 3.377 2.886 3.497 1.00 0.00 H ATOM 1243 HD2 PHE A 80 -0.033 3.009 6.109 1.00 0.00 H ATOM 1244 HE1 PHE A 80 2.426 0.905 2.351 1.00 0.00 H ATOM 1245 HE2 PHE A 80 -0.984 1.031 4.960 1.00 0.00 H ATOM 1246 HZ PHE A 80 0.245 -0.024 3.082 1.00 0.00 H ATOM 1247 N LYS A 81 2.323 6.289 3.196 1.00 0.00 N ATOM 1248 CA LYS A 81 2.235 6.584 1.738 1.00 0.00 C ATOM 1249 C LYS A 81 3.003 5.541 0.922 1.00 0.00 C ATOM 1250 O LYS A 81 3.828 4.813 1.438 1.00 0.00 O ATOM 1251 CB LYS A 81 2.875 7.962 1.585 1.00 0.00 C ATOM 1252 CG LYS A 81 2.336 8.641 0.329 1.00 0.00 C ATOM 1253 CD LYS A 81 3.481 8.870 -0.655 1.00 0.00 C ATOM 1254 CE LYS A 81 3.124 10.034 -1.581 1.00 0.00 C ATOM 1255 NZ LYS A 81 4.000 9.869 -2.778 1.00 0.00 N ATOM 1256 H LYS A 81 3.143 6.495 3.690 1.00 0.00 H ATOM 1257 HA LYS A 81 1.206 6.624 1.422 1.00 0.00 H ATOM 1258 1HB LYS A 81 2.638 8.565 2.450 1.00 0.00 H ATOM 1259 2HB LYS A 81 3.946 7.855 1.504 1.00 0.00 H ATOM 1260 1HG LYS A 81 1.586 8.010 -0.129 1.00 0.00 H ATOM 1261 2HG LYS A 81 1.895 9.590 0.591 1.00 0.00 H ATOM 1262 1HD LYS A 81 4.384 9.104 -0.110 1.00 0.00 H ATOM 1263 2HD LYS A 81 3.636 7.978 -1.243 1.00 0.00 H ATOM 1264 1HE LYS A 81 2.083 9.979 -1.865 1.00 0.00 H ATOM 1265 2HE LYS A 81 3.334 10.975 -1.098 1.00 0.00 H ATOM 1266 1HZ LYS A 81 4.579 10.722 -2.903 1.00 0.00 H ATOM 1267 2HZ LYS A 81 3.406 9.724 -3.621 1.00 0.00 H ATOM 1268 3HZ LYS A 81 4.624 9.046 -2.649 1.00 0.00 H ATOM 1269 N ALA A 82 2.735 5.469 -0.356 1.00 0.00 N ATOM 1270 CA ALA A 82 3.445 4.479 -1.218 1.00 0.00 C ATOM 1271 C ALA A 82 3.295 4.861 -2.695 1.00 0.00 C ATOM 1272 O ALA A 82 2.412 5.609 -3.069 1.00 0.00 O ATOM 1273 CB ALA A 82 2.757 3.141 -0.937 1.00 0.00 C ATOM 1274 H ALA A 82 2.066 6.068 -0.749 1.00 0.00 H ATOM 1275 HA ALA A 82 4.486 4.423 -0.948 1.00 0.00 H ATOM 1276 1HB ALA A 82 3.324 2.343 -1.393 1.00 0.00 H ATOM 1277 2HB ALA A 82 1.759 3.155 -1.350 1.00 0.00 H ATOM 1278 3HB ALA A 82 2.702 2.981 0.130 1.00 0.00 H ATOM 1279 N ILE A 83 4.147 4.346 -3.540 1.00 0.00 N ATOM 1280 CA ILE A 83 4.050 4.673 -4.994 1.00 0.00 C ATOM 1281 C ILE A 83 4.248 3.407 -5.828 1.00 0.00 C ATOM 1282 O ILE A 83 4.986 2.516 -5.458 1.00 0.00 O ATOM 1283 CB ILE A 83 5.171 5.677 -5.275 1.00 0.00 C ATOM 1284 CG1 ILE A 83 6.519 5.077 -4.874 1.00 0.00 C ATOM 1285 CG2 ILE A 83 4.928 6.957 -4.480 1.00 0.00 C ATOM 1286 CD1 ILE A 83 7.094 4.281 -6.047 1.00 0.00 C ATOM 1287 H ILE A 83 4.846 3.739 -3.221 1.00 0.00 H ATOM 1288 HA ILE A 83 3.093 5.120 -5.214 1.00 0.00 H ATOM 1289 HB ILE A 83 5.181 5.910 -6.331 1.00 0.00 H ATOM 1290 1HG1 ILE A 83 7.201 5.872 -4.609 1.00 0.00 H ATOM 1291 2HG1 ILE A 83 6.385 4.422 -4.027 1.00 0.00 H ATOM 1292 1HG2 ILE A 83 5.732 7.653 -4.667 1.00 0.00 H ATOM 1293 2HG2 ILE A 83 4.886 6.725 -3.426 1.00 0.00 H ATOM 1294 3HG2 ILE A 83 3.992 7.399 -4.789 1.00 0.00 H ATOM 1295 1HD1 ILE A 83 8.156 4.464 -6.122 1.00 0.00 H ATOM 1296 2HD1 ILE A 83 6.613 4.591 -6.962 1.00 0.00 H ATOM 1297 3HD1 ILE A 83 6.919 3.227 -5.889 1.00 0.00 H ATOM 1298 N MET A 84 3.585 3.318 -6.945 1.00 0.00 N ATOM 1299 CA MET A 84 3.724 2.107 -7.797 1.00 0.00 C ATOM 1300 C MET A 84 3.757 2.497 -9.273 1.00 0.00 C ATOM 1301 O MET A 84 2.889 3.198 -9.756 1.00 0.00 O ATOM 1302 CB MET A 84 2.476 1.295 -7.490 1.00 0.00 C ATOM 1303 CG MET A 84 2.617 -0.124 -8.043 1.00 0.00 C ATOM 1304 SD MET A 84 0.987 -0.917 -8.104 1.00 0.00 S ATOM 1305 CE MET A 84 0.238 -0.059 -6.692 1.00 0.00 C ATOM 1306 H MET A 84 2.987 4.042 -7.220 1.00 0.00 H ATOM 1307 HA MET A 84 4.607 1.549 -7.528 1.00 0.00 H ATOM 1308 1HB MET A 84 2.335 1.251 -6.420 1.00 0.00 H ATOM 1309 2HB MET A 84 1.622 1.772 -7.945 1.00 0.00 H ATOM 1310 1HG MET A 84 3.034 -0.081 -9.039 1.00 0.00 H ATOM 1311 2HG MET A 84 3.272 -0.696 -7.402 1.00 0.00 H ATOM 1312 1HE MET A 84 0.183 1.002 -6.905 1.00 0.00 H ATOM 1313 2HE MET A 84 0.844 -0.215 -5.813 1.00 0.00 H ATOM 1314 3HE MET A 84 -0.755 -0.450 -6.519 1.00 0.00 H ATOM 1315 N TYR A 85 4.745 2.047 -9.993 1.00 0.00 N ATOM 1316 CA TYR A 85 4.823 2.388 -11.440 1.00 0.00 C ATOM 1317 C TYR A 85 3.436 2.267 -12.073 1.00 0.00 C ATOM 1318 O TYR A 85 2.752 1.277 -11.905 1.00 0.00 O ATOM 1319 CB TYR A 85 5.776 1.353 -12.041 1.00 0.00 C ATOM 1320 CG TYR A 85 7.206 1.768 -11.791 1.00 0.00 C ATOM 1321 CD1 TYR A 85 7.964 1.115 -10.811 1.00 0.00 C ATOM 1322 CD2 TYR A 85 7.776 2.802 -12.542 1.00 0.00 C ATOM 1323 CE1 TYR A 85 9.292 1.495 -10.583 1.00 0.00 C ATOM 1324 CE2 TYR A 85 9.104 3.183 -12.315 1.00 0.00 C ATOM 1325 CZ TYR A 85 9.862 2.529 -11.335 1.00 0.00 C ATOM 1326 OH TYR A 85 11.171 2.902 -11.112 1.00 0.00 O ATOM 1327 H TYR A 85 5.431 1.479 -9.584 1.00 0.00 H ATOM 1328 HA TYR A 85 5.219 3.382 -11.576 1.00 0.00 H ATOM 1329 1HB TYR A 85 5.595 0.391 -11.585 1.00 0.00 H ATOM 1330 2HB TYR A 85 5.604 1.284 -13.105 1.00 0.00 H ATOM 1331 HD1 TYR A 85 7.524 0.317 -10.230 1.00 0.00 H ATOM 1332 HD2 TYR A 85 7.191 3.305 -13.298 1.00 0.00 H ATOM 1333 HE1 TYR A 85 9.876 0.991 -9.827 1.00 0.00 H ATOM 1334 HE2 TYR A 85 9.545 3.981 -12.896 1.00 0.00 H ATOM 1335 HH TYR A 85 11.725 2.128 -11.239 1.00 0.00 H ATOM 1336 N LYS A 86 3.008 3.265 -12.796 1.00 0.00 N ATOM 1337 CA LYS A 86 1.659 3.188 -13.425 1.00 0.00 C ATOM 1338 C LYS A 86 1.494 1.844 -14.133 1.00 0.00 C ATOM 1339 O LYS A 86 0.482 1.187 -14.000 1.00 0.00 O ATOM 1340 CB LYS A 86 1.620 4.338 -14.431 1.00 0.00 C ATOM 1341 CG LYS A 86 1.428 5.661 -13.689 1.00 0.00 C ATOM 1342 CD LYS A 86 1.836 6.817 -14.601 1.00 0.00 C ATOM 1343 CE LYS A 86 3.282 7.214 -14.301 1.00 0.00 C ATOM 1344 NZ LYS A 86 4.001 7.043 -15.593 1.00 0.00 N ATOM 1345 H LYS A 86 3.567 4.063 -12.916 1.00 0.00 H ATOM 1346 HA LYS A 86 0.887 3.318 -12.684 1.00 0.00 H ATOM 1347 1HB LYS A 86 2.550 4.366 -14.982 1.00 0.00 H ATOM 1348 2HB LYS A 86 0.799 4.191 -15.117 1.00 0.00 H ATOM 1349 1HG LYS A 86 0.390 5.770 -13.409 1.00 0.00 H ATOM 1350 2HG LYS A 86 2.044 5.670 -12.802 1.00 0.00 H ATOM 1351 1HD LYS A 86 1.754 6.505 -15.633 1.00 0.00 H ATOM 1352 2HD LYS A 86 1.188 7.662 -14.426 1.00 0.00 H ATOM 1353 1HE LYS A 86 3.328 8.244 -13.974 1.00 0.00 H ATOM 1354 2HE LYS A 86 3.704 6.560 -13.553 1.00 0.00 H ATOM 1355 1HZ LYS A 86 5.011 7.248 -15.458 1.00 0.00 H ATOM 1356 2HZ LYS A 86 3.604 7.697 -16.299 1.00 0.00 H ATOM 1357 3HZ LYS A 86 3.889 6.064 -15.924 1.00 0.00 H ATOM 1358 N ASN A 87 2.483 1.416 -14.865 1.00 0.00 N ATOM 1359 CA ASN A 87 2.367 0.101 -15.555 1.00 0.00 C ATOM 1360 C ASN A 87 2.061 -0.985 -14.528 1.00 0.00 C ATOM 1361 O ASN A 87 1.120 -1.739 -14.669 1.00 0.00 O ATOM 1362 CB ASN A 87 3.730 -0.140 -16.208 1.00 0.00 C ATOM 1363 CG ASN A 87 3.671 -1.403 -17.066 1.00 0.00 C ATOM 1364 OD1 ASN A 87 2.799 -1.546 -17.900 1.00 0.00 O ATOM 1365 ND2 ASN A 87 4.569 -2.332 -16.893 1.00 0.00 N ATOM 1366 H ASN A 87 3.301 1.949 -14.953 1.00 0.00 H ATOM 1367 HA ASN A 87 1.592 0.135 -16.301 1.00 0.00 H ATOM 1368 1HB ASN A 87 3.987 0.705 -16.829 1.00 0.00 H ATOM 1369 2HB ASN A 87 4.479 -0.266 -15.442 1.00 0.00 H ATOM 1370 1HD2 ASN A 87 5.271 -2.219 -16.218 1.00 0.00 H ATOM 1371 2HD2 ASN A 87 4.543 -3.143 -17.439 1.00 0.00 H ATOM 1372 N GLN A 88 2.837 -1.057 -13.485 1.00 0.00 N ATOM 1373 CA GLN A 88 2.572 -2.077 -12.441 1.00 0.00 C ATOM 1374 C GLN A 88 1.235 -1.759 -11.772 1.00 0.00 C ATOM 1375 O GLN A 88 0.586 -2.617 -11.206 1.00 0.00 O ATOM 1376 CB GLN A 88 3.727 -1.929 -11.453 1.00 0.00 C ATOM 1377 CG GLN A 88 4.654 -3.140 -11.562 1.00 0.00 C ATOM 1378 CD GLN A 88 4.968 -3.669 -10.161 1.00 0.00 C ATOM 1379 OE1 GLN A 88 6.045 -3.449 -9.642 1.00 0.00 O ATOM 1380 NE2 GLN A 88 4.065 -4.362 -9.523 1.00 0.00 N ATOM 1381 H GLN A 88 3.582 -0.431 -13.378 1.00 0.00 H ATOM 1382 HA GLN A 88 2.564 -3.068 -12.867 1.00 0.00 H ATOM 1383 1HB GLN A 88 4.280 -1.030 -11.679 1.00 0.00 H ATOM 1384 2HB GLN A 88 3.335 -1.867 -10.452 1.00 0.00 H ATOM 1385 1HG GLN A 88 4.171 -3.914 -12.141 1.00 0.00 H ATOM 1386 2HG GLN A 88 5.573 -2.847 -12.048 1.00 0.00 H ATOM 1387 1HE2 GLN A 88 3.196 -4.537 -9.941 1.00 0.00 H ATOM 1388 2HE2 GLN A 88 4.256 -4.705 -8.626 1.00 0.00 H ATOM 1389 N PHE A 89 0.822 -0.521 -11.843 1.00 0.00 N ATOM 1390 CA PHE A 89 -0.474 -0.123 -11.225 1.00 0.00 C ATOM 1391 C PHE A 89 -1.641 -0.551 -12.127 1.00 0.00 C ATOM 1392 O PHE A 89 -2.658 -1.012 -11.650 1.00 0.00 O ATOM 1393 CB PHE A 89 -0.397 1.404 -11.093 1.00 0.00 C ATOM 1394 CG PHE A 89 -1.778 2.014 -11.220 1.00 0.00 C ATOM 1395 CD1 PHE A 89 -2.203 2.518 -12.453 1.00 0.00 C ATOM 1396 CD2 PHE A 89 -2.628 2.071 -10.110 1.00 0.00 C ATOM 1397 CE1 PHE A 89 -3.479 3.079 -12.580 1.00 0.00 C ATOM 1398 CE2 PHE A 89 -3.905 2.633 -10.235 1.00 0.00 C ATOM 1399 CZ PHE A 89 -4.330 3.137 -11.470 1.00 0.00 C ATOM 1400 H PHE A 89 1.364 0.148 -12.310 1.00 0.00 H ATOM 1401 HA PHE A 89 -0.573 -0.571 -10.249 1.00 0.00 H ATOM 1402 1HB PHE A 89 0.016 1.657 -10.127 1.00 0.00 H ATOM 1403 2HB PHE A 89 0.241 1.797 -11.869 1.00 0.00 H ATOM 1404 HD1 PHE A 89 -1.547 2.472 -13.310 1.00 0.00 H ATOM 1405 HD2 PHE A 89 -2.301 1.681 -9.157 1.00 0.00 H ATOM 1406 HE1 PHE A 89 -3.807 3.467 -13.533 1.00 0.00 H ATOM 1407 HE2 PHE A 89 -4.562 2.678 -9.379 1.00 0.00 H ATOM 1408 HZ PHE A 89 -5.314 3.571 -11.568 1.00 0.00 H ATOM 1409 N GLU A 90 -1.507 -0.416 -13.423 1.00 0.00 N ATOM 1410 CA GLU A 90 -2.624 -0.837 -14.310 1.00 0.00 C ATOM 1411 C GLU A 90 -3.025 -2.247 -13.923 1.00 0.00 C ATOM 1412 O GLU A 90 -4.189 -2.587 -13.834 1.00 0.00 O ATOM 1413 CB GLU A 90 -2.050 -0.816 -15.723 1.00 0.00 C ATOM 1414 CG GLU A 90 -1.242 0.457 -15.928 1.00 0.00 C ATOM 1415 CD GLU A 90 -1.777 1.224 -17.139 1.00 0.00 C ATOM 1416 OE1 GLU A 90 -2.854 1.786 -17.031 1.00 0.00 O ATOM 1417 OE2 GLU A 90 -1.101 1.237 -18.154 1.00 0.00 O ATOM 1418 H GLU A 90 -0.677 -0.056 -13.808 1.00 0.00 H ATOM 1419 HA GLU A 90 -3.463 -0.164 -14.227 1.00 0.00 H ATOM 1420 1HB GLU A 90 -1.414 -1.677 -15.869 1.00 0.00 H ATOM 1421 2HB GLU A 90 -2.850 -0.840 -16.427 1.00 0.00 H ATOM 1422 1HG GLU A 90 -1.325 1.067 -15.046 1.00 0.00 H ATOM 1423 2HG GLU A 90 -0.209 0.200 -16.091 1.00 0.00 H ATOM 1424 N THR A 91 -2.049 -3.059 -13.674 1.00 0.00 N ATOM 1425 CA THR A 91 -2.336 -4.461 -13.265 1.00 0.00 C ATOM 1426 C THR A 91 -3.304 -4.455 -12.080 1.00 0.00 C ATOM 1427 O THR A 91 -4.331 -5.102 -12.104 1.00 0.00 O ATOM 1428 CB THR A 91 -0.982 -5.040 -12.856 1.00 0.00 C ATOM 1429 OG1 THR A 91 -0.063 -4.893 -13.931 1.00 0.00 O ATOM 1430 CG2 THR A 91 -1.140 -6.523 -12.513 1.00 0.00 C ATOM 1431 H THR A 91 -1.123 -2.736 -13.748 1.00 0.00 H ATOM 1432 HA THR A 91 -2.748 -5.021 -14.089 1.00 0.00 H ATOM 1433 HB THR A 91 -0.610 -4.513 -11.990 1.00 0.00 H ATOM 1434 HG1 THR A 91 0.678 -5.484 -13.773 1.00 0.00 H ATOM 1435 1HG2 THR A 91 -1.402 -6.624 -11.470 1.00 0.00 H ATOM 1436 2HG2 THR A 91 -0.210 -7.038 -12.702 1.00 0.00 H ATOM 1437 3HG2 THR A 91 -1.921 -6.952 -13.124 1.00 0.00 H ATOM 1438 N PHE A 92 -2.992 -3.720 -11.045 1.00 0.00 N ATOM 1439 CA PHE A 92 -3.903 -3.667 -9.868 1.00 0.00 C ATOM 1440 C PHE A 92 -5.298 -3.213 -10.303 1.00 0.00 C ATOM 1441 O PHE A 92 -6.284 -3.878 -10.055 1.00 0.00 O ATOM 1442 CB PHE A 92 -3.276 -2.635 -8.933 1.00 0.00 C ATOM 1443 CG PHE A 92 -3.734 -2.901 -7.523 1.00 0.00 C ATOM 1444 CD1 PHE A 92 -3.473 -4.139 -6.930 1.00 0.00 C ATOM 1445 CD2 PHE A 92 -4.421 -1.911 -6.812 1.00 0.00 C ATOM 1446 CE1 PHE A 92 -3.899 -4.391 -5.621 1.00 0.00 C ATOM 1447 CE2 PHE A 92 -4.849 -2.162 -5.502 1.00 0.00 C ATOM 1448 CZ PHE A 92 -4.588 -3.403 -4.906 1.00 0.00 C ATOM 1449 H PHE A 92 -2.163 -3.199 -11.044 1.00 0.00 H ATOM 1450 HA PHE A 92 -3.951 -4.628 -9.381 1.00 0.00 H ATOM 1451 1HB PHE A 92 -2.199 -2.711 -8.984 1.00 0.00 H ATOM 1452 2HB PHE A 92 -3.582 -1.645 -9.232 1.00 0.00 H ATOM 1453 HD1 PHE A 92 -2.941 -4.898 -7.485 1.00 0.00 H ATOM 1454 HD2 PHE A 92 -4.622 -0.955 -7.274 1.00 0.00 H ATOM 1455 HE1 PHE A 92 -3.698 -5.348 -5.162 1.00 0.00 H ATOM 1456 HE2 PHE A 92 -5.380 -1.400 -4.951 1.00 0.00 H ATOM 1457 HZ PHE A 92 -4.918 -3.598 -3.897 1.00 0.00 H ATOM 1458 N ASP A 93 -5.386 -2.087 -10.957 1.00 0.00 N ATOM 1459 CA ASP A 93 -6.713 -1.597 -11.415 1.00 0.00 C ATOM 1460 C ASP A 93 -7.452 -2.724 -12.132 1.00 0.00 C ATOM 1461 O ASP A 93 -8.567 -3.065 -11.788 1.00 0.00 O ATOM 1462 CB ASP A 93 -6.397 -0.451 -12.372 1.00 0.00 C ATOM 1463 CG ASP A 93 -6.975 0.853 -11.822 1.00 0.00 C ATOM 1464 OD1 ASP A 93 -7.603 1.569 -12.585 1.00 0.00 O ATOM 1465 OD2 ASP A 93 -6.780 1.115 -10.646 1.00 0.00 O ATOM 1466 H ASP A 93 -4.580 -1.568 -11.154 1.00 0.00 H ATOM 1467 HA ASP A 93 -7.296 -1.238 -10.581 1.00 0.00 H ATOM 1468 1HB ASP A 93 -5.325 -0.355 -12.475 1.00 0.00 H ATOM 1469 2HB ASP A 93 -6.830 -0.658 -13.335 1.00 0.00 H ATOM 1470 N SER A 94 -6.839 -3.321 -13.117 1.00 0.00 N ATOM 1471 CA SER A 94 -7.522 -4.439 -13.827 1.00 0.00 C ATOM 1472 C SER A 94 -7.987 -5.472 -12.803 1.00 0.00 C ATOM 1473 O SER A 94 -9.096 -5.966 -12.859 1.00 0.00 O ATOM 1474 CB SER A 94 -6.465 -5.033 -14.758 1.00 0.00 C ATOM 1475 OG SER A 94 -6.174 -4.103 -15.791 1.00 0.00 O ATOM 1476 H SER A 94 -5.932 -3.044 -13.379 1.00 0.00 H ATOM 1477 HA SER A 94 -8.360 -4.072 -14.393 1.00 0.00 H ATOM 1478 1HB SER A 94 -5.567 -5.237 -14.201 1.00 0.00 H ATOM 1479 2HB SER A 94 -6.839 -5.956 -15.183 1.00 0.00 H ATOM 1480 HG SER A 94 -6.211 -3.220 -15.416 1.00 0.00 H ATOM 1481 N LYS A 95 -7.151 -5.783 -11.851 1.00 0.00 N ATOM 1482 CA LYS A 95 -7.550 -6.763 -10.807 1.00 0.00 C ATOM 1483 C LYS A 95 -8.738 -6.205 -10.029 1.00 0.00 C ATOM 1484 O LYS A 95 -9.579 -6.932 -9.546 1.00 0.00 O ATOM 1485 CB LYS A 95 -6.330 -6.887 -9.895 1.00 0.00 C ATOM 1486 CG LYS A 95 -5.095 -7.209 -10.735 1.00 0.00 C ATOM 1487 CD LYS A 95 -4.800 -8.705 -10.666 1.00 0.00 C ATOM 1488 CE LYS A 95 -3.854 -9.079 -11.805 1.00 0.00 C ATOM 1489 NZ LYS A 95 -3.879 -10.567 -11.854 1.00 0.00 N ATOM 1490 H LYS A 95 -6.269 -5.360 -11.816 1.00 0.00 H ATOM 1491 HA LYS A 95 -7.786 -7.719 -11.247 1.00 0.00 H ATOM 1492 1HB LYS A 95 -6.177 -5.953 -9.373 1.00 0.00 H ATOM 1493 2HB LYS A 95 -6.494 -7.674 -9.180 1.00 0.00 H ATOM 1494 1HG LYS A 95 -5.276 -6.928 -11.761 1.00 0.00 H ATOM 1495 2HG LYS A 95 -4.246 -6.659 -10.354 1.00 0.00 H ATOM 1496 1HD LYS A 95 -4.337 -8.939 -9.718 1.00 0.00 H ATOM 1497 2HD LYS A 95 -5.720 -9.260 -10.766 1.00 0.00 H ATOM 1498 1HE LYS A 95 -4.212 -8.662 -12.737 1.00 0.00 H ATOM 1499 2HE LYS A 95 -2.856 -8.731 -11.592 1.00 0.00 H ATOM 1500 1HZ LYS A 95 -3.281 -10.950 -11.094 1.00 0.00 H ATOM 1501 2HZ LYS A 95 -3.519 -10.888 -12.776 1.00 0.00 H ATOM 1502 3HZ LYS A 95 -4.855 -10.902 -11.727 1.00 0.00 H ATOM 1503 N LEU A 96 -8.796 -4.906 -9.901 1.00 0.00 N ATOM 1504 CA LEU A 96 -9.909 -4.260 -9.151 1.00 0.00 C ATOM 1505 C LEU A 96 -11.166 -4.145 -10.016 1.00 0.00 C ATOM 1506 O LEU A 96 -12.267 -4.356 -9.548 1.00 0.00 O ATOM 1507 CB LEU A 96 -9.372 -2.869 -8.817 1.00 0.00 C ATOM 1508 CG LEU A 96 -8.954 -2.812 -7.350 1.00 0.00 C ATOM 1509 CD1 LEU A 96 -8.379 -1.428 -7.039 1.00 0.00 C ATOM 1510 CD2 LEU A 96 -10.173 -3.068 -6.462 1.00 0.00 C ATOM 1511 H LEU A 96 -8.096 -4.348 -10.295 1.00 0.00 H ATOM 1512 HA LEU A 96 -10.123 -4.802 -8.245 1.00 0.00 H ATOM 1513 1HB LEU A 96 -8.518 -2.657 -9.442 1.00 0.00 H ATOM 1514 2HB LEU A 96 -10.138 -2.137 -9.000 1.00 0.00 H ATOM 1515 HG LEU A 96 -8.202 -3.565 -7.162 1.00 0.00 H ATOM 1516 1HD1 LEU A 96 -9.046 -0.668 -7.421 1.00 0.00 H ATOM 1517 2HD1 LEU A 96 -7.412 -1.326 -7.509 1.00 0.00 H ATOM 1518 3HD1 LEU A 96 -8.274 -1.312 -5.970 1.00 0.00 H ATOM 1519 1HD2 LEU A 96 -10.394 -2.178 -5.890 1.00 0.00 H ATOM 1520 2HD2 LEU A 96 -9.965 -3.886 -5.790 1.00 0.00 H ATOM 1521 3HD2 LEU A 96 -11.022 -3.317 -7.081 1.00 0.00 H ATOM 1522 N ARG A 97 -11.023 -3.799 -11.268 1.00 0.00 N ATOM 1523 CA ARG A 97 -12.235 -3.660 -12.127 1.00 0.00 C ATOM 1524 C ARG A 97 -13.107 -4.915 -12.035 1.00 0.00 C ATOM 1525 O ARG A 97 -14.320 -4.834 -12.033 1.00 0.00 O ATOM 1526 CB ARG A 97 -11.707 -3.478 -13.549 1.00 0.00 C ATOM 1527 CG ARG A 97 -10.986 -2.133 -13.660 1.00 0.00 C ATOM 1528 CD ARG A 97 -9.826 -2.252 -14.646 1.00 0.00 C ATOM 1529 NE ARG A 97 -10.031 -1.140 -15.614 1.00 0.00 N ATOM 1530 CZ ARG A 97 -10.445 -1.397 -16.824 1.00 0.00 C ATOM 1531 NH1 ARG A 97 -9.792 -2.246 -17.569 1.00 0.00 N ATOM 1532 NH2 ARG A 97 -11.511 -0.805 -17.290 1.00 0.00 N ATOM 1533 H ARG A 97 -10.129 -3.618 -11.638 1.00 0.00 H ATOM 1534 HA ARG A 97 -12.801 -2.790 -11.835 1.00 0.00 H ATOM 1535 1HB ARG A 97 -11.021 -4.277 -13.785 1.00 0.00 H ATOM 1536 2HB ARG A 97 -12.535 -3.495 -14.241 1.00 0.00 H ATOM 1537 1HG ARG A 97 -11.679 -1.385 -14.014 1.00 0.00 H ATOM 1538 2HG ARG A 97 -10.607 -1.845 -12.690 1.00 0.00 H ATOM 1539 1HD ARG A 97 -8.882 -2.137 -14.130 1.00 0.00 H ATOM 1540 2HD ARG A 97 -9.864 -3.200 -15.160 1.00 0.00 H ATOM 1541 HE ARG A 97 -9.856 -0.216 -15.341 1.00 0.00 H ATOM 1542 1HH1 ARG A 97 -8.975 -2.701 -17.213 1.00 0.00 H ATOM 1543 2HH1 ARG A 97 -10.108 -2.444 -18.498 1.00 0.00 H ATOM 1544 1HH2 ARG A 97 -12.012 -0.155 -16.718 1.00 0.00 H ATOM 1545 2HH2 ARG A 97 -11.829 -1.002 -18.217 1.00 0.00 H ATOM 1546 N LYS A 98 -12.509 -6.073 -11.971 1.00 0.00 N ATOM 1547 CA LYS A 98 -13.321 -7.315 -11.893 1.00 0.00 C ATOM 1548 C LYS A 98 -13.951 -7.470 -10.513 1.00 0.00 C ATOM 1549 O LYS A 98 -14.890 -8.219 -10.328 1.00 0.00 O ATOM 1550 CB LYS A 98 -12.342 -8.448 -12.184 1.00 0.00 C ATOM 1551 CG LYS A 98 -11.497 -8.082 -13.408 1.00 0.00 C ATOM 1552 CD LYS A 98 -12.413 -7.673 -14.565 1.00 0.00 C ATOM 1553 CE LYS A 98 -13.551 -8.684 -14.695 1.00 0.00 C ATOM 1554 NZ LYS A 98 -14.461 -8.112 -15.725 1.00 0.00 N ATOM 1555 H LYS A 98 -11.535 -6.129 -11.984 1.00 0.00 H ATOM 1556 HA LYS A 98 -14.083 -7.291 -12.637 1.00 0.00 H ATOM 1557 1HB LYS A 98 -11.697 -8.596 -11.331 1.00 0.00 H ATOM 1558 2HB LYS A 98 -12.890 -9.356 -12.386 1.00 0.00 H ATOM 1559 1HG LYS A 98 -10.844 -7.264 -13.164 1.00 0.00 H ATOM 1560 2HG LYS A 98 -10.909 -8.929 -13.701 1.00 0.00 H ATOM 1561 1HD LYS A 98 -12.822 -6.692 -14.371 1.00 0.00 H ATOM 1562 2HD LYS A 98 -11.846 -7.652 -15.484 1.00 0.00 H ATOM 1563 1HE LYS A 98 -13.166 -9.642 -15.019 1.00 0.00 H ATOM 1564 2HE LYS A 98 -14.070 -8.784 -13.756 1.00 0.00 H ATOM 1565 1HZ LYS A 98 -14.721 -7.142 -15.458 1.00 0.00 H ATOM 1566 2HZ LYS A 98 -15.321 -8.696 -15.792 1.00 0.00 H ATOM 1567 3HZ LYS A 98 -13.980 -8.099 -16.646 1.00 0.00 H ATOM 1568 N ILE A 99 -13.459 -6.755 -9.552 1.00 0.00 N ATOM 1569 CA ILE A 99 -14.050 -6.845 -8.187 1.00 0.00 C ATOM 1570 C ILE A 99 -15.175 -5.820 -8.068 1.00 0.00 C ATOM 1571 O ILE A 99 -16.012 -5.892 -7.189 1.00 0.00 O ATOM 1572 CB ILE A 99 -12.910 -6.511 -7.226 1.00 0.00 C ATOM 1573 CG1 ILE A 99 -11.681 -7.333 -7.606 1.00 0.00 C ATOM 1574 CG2 ILE A 99 -13.327 -6.853 -5.795 1.00 0.00 C ATOM 1575 CD1 ILE A 99 -10.513 -6.960 -6.691 1.00 0.00 C ATOM 1576 H ILE A 99 -12.714 -6.146 -9.732 1.00 0.00 H ATOM 1577 HA ILE A 99 -14.420 -7.840 -7.998 1.00 0.00 H ATOM 1578 HB ILE A 99 -12.678 -5.458 -7.295 1.00 0.00 H ATOM 1579 1HG1 ILE A 99 -11.904 -8.385 -7.496 1.00 0.00 H ATOM 1580 2HG1 ILE A 99 -11.416 -7.126 -8.631 1.00 0.00 H ATOM 1581 1HG2 ILE A 99 -13.161 -5.997 -5.158 1.00 0.00 H ATOM 1582 2HG2 ILE A 99 -12.740 -7.687 -5.439 1.00 0.00 H ATOM 1583 3HG2 ILE A 99 -14.375 -7.116 -5.778 1.00 0.00 H ATOM 1584 1HD1 ILE A 99 -9.656 -6.692 -7.292 1.00 0.00 H ATOM 1585 2HD1 ILE A 99 -10.262 -7.804 -6.064 1.00 0.00 H ATOM 1586 3HD1 ILE A 99 -10.794 -6.122 -6.071 1.00 0.00 H ATOM 1587 N PHE A 100 -15.198 -4.866 -8.957 1.00 0.00 N ATOM 1588 CA PHE A 100 -16.255 -3.829 -8.921 1.00 0.00 C ATOM 1589 C PHE A 100 -16.833 -3.631 -10.329 1.00 0.00 C ATOM 1590 O PHE A 100 -17.795 -4.268 -10.708 1.00 0.00 O ATOM 1591 CB PHE A 100 -15.530 -2.574 -8.449 1.00 0.00 C ATOM 1592 CG PHE A 100 -15.952 -2.244 -7.040 1.00 0.00 C ATOM 1593 CD1 PHE A 100 -17.212 -1.680 -6.799 1.00 0.00 C ATOM 1594 CD2 PHE A 100 -15.082 -2.498 -5.975 1.00 0.00 C ATOM 1595 CE1 PHE A 100 -17.600 -1.369 -5.489 1.00 0.00 C ATOM 1596 CE2 PHE A 100 -15.470 -2.189 -4.665 1.00 0.00 C ATOM 1597 CZ PHE A 100 -16.728 -1.624 -4.423 1.00 0.00 C ATOM 1598 H PHE A 100 -14.511 -4.829 -9.654 1.00 0.00 H ATOM 1599 HA PHE A 100 -17.030 -4.098 -8.222 1.00 0.00 H ATOM 1600 1HB PHE A 100 -14.464 -2.745 -8.473 1.00 0.00 H ATOM 1601 2HB PHE A 100 -15.774 -1.756 -9.098 1.00 0.00 H ATOM 1602 HD1 PHE A 100 -17.882 -1.484 -7.622 1.00 0.00 H ATOM 1603 HD2 PHE A 100 -14.111 -2.935 -6.165 1.00 0.00 H ATOM 1604 HE1 PHE A 100 -18.570 -0.934 -5.302 1.00 0.00 H ATOM 1605 HE2 PHE A 100 -14.799 -2.385 -3.843 1.00 0.00 H ATOM 1606 HZ PHE A 100 -17.027 -1.384 -3.413 1.00 0.00 H ATOM 1607 N ASN A 101 -16.246 -2.754 -11.104 1.00 0.00 N ATOM 1608 CA ASN A 101 -16.759 -2.511 -12.492 1.00 0.00 C ATOM 1609 C ASN A 101 -15.951 -1.439 -13.246 1.00 0.00 C ATOM 1610 O ASN A 101 -16.285 -1.076 -14.356 1.00 0.00 O ATOM 1611 CB ASN A 101 -18.179 -2.011 -12.283 1.00 0.00 C ATOM 1612 CG ASN A 101 -18.998 -2.253 -13.552 1.00 0.00 C ATOM 1613 OD1 ASN A 101 -18.449 -2.523 -14.601 1.00 0.00 O ATOM 1614 ND2 ASN A 101 -20.299 -2.167 -13.501 1.00 0.00 N ATOM 1615 H ASN A 101 -15.478 -2.266 -10.774 1.00 0.00 H ATOM 1616 HA ASN A 101 -16.773 -3.427 -13.049 1.00 0.00 H ATOM 1617 1HB ASN A 101 -18.627 -2.532 -11.453 1.00 0.00 H ATOM 1618 2HB ASN A 101 -18.147 -0.954 -12.070 1.00 0.00 H ATOM 1619 1HD2 ASN A 101 -20.743 -1.948 -12.654 1.00 0.00 H ATOM 1620 2HD2 ASN A 101 -20.834 -2.324 -14.307 1.00 0.00 H ATOM 1621 N ASN A 102 -14.910 -0.921 -12.664 1.00 0.00 N ATOM 1622 CA ASN A 102 -14.109 0.127 -13.354 1.00 0.00 C ATOM 1623 C ASN A 102 -12.718 0.217 -12.722 1.00 0.00 C ATOM 1624 O ASN A 102 -12.319 -0.635 -11.954 1.00 0.00 O ATOM 1625 CB ASN A 102 -14.883 1.425 -13.124 1.00 0.00 C ATOM 1626 CG ASN A 102 -16.109 1.468 -14.038 1.00 0.00 C ATOM 1627 OD1 ASN A 102 -15.983 1.436 -15.247 1.00 0.00 O ATOM 1628 ND2 ASN A 102 -17.300 1.544 -13.509 1.00 0.00 N ATOM 1629 H ASN A 102 -14.656 -1.213 -11.779 1.00 0.00 H ATOM 1630 HA ASN A 102 -14.037 -0.082 -14.410 1.00 0.00 H ATOM 1631 1HB ASN A 102 -15.202 1.474 -12.093 1.00 0.00 H ATOM 1632 2HB ASN A 102 -14.245 2.266 -13.342 1.00 0.00 H ATOM 1633 1HD2 ASN A 102 -17.401 1.575 -12.534 1.00 0.00 H ATOM 1634 2HD2 ASN A 102 -18.092 1.569 -14.084 1.00 0.00 H ATOM 1635 N GLY A 103 -11.974 1.241 -13.039 1.00 0.00 N ATOM 1636 CA GLY A 103 -10.612 1.379 -12.453 1.00 0.00 C ATOM 1637 C GLY A 103 -10.624 2.480 -11.394 1.00 0.00 C ATOM 1638 O GLY A 103 -11.529 3.289 -11.339 1.00 0.00 O ATOM 1639 H GLY A 103 -12.312 1.920 -13.659 1.00 0.00 H ATOM 1640 1HA GLY A 103 -10.319 0.443 -11.999 1.00 0.00 H ATOM 1641 2HA GLY A 103 -9.909 1.639 -13.229 1.00 0.00 H ATOM 1642 N LEU A 104 -9.629 2.521 -10.552 1.00 0.00 N ATOM 1643 CA LEU A 104 -9.592 3.574 -9.498 1.00 0.00 C ATOM 1644 C LEU A 104 -9.974 4.928 -10.103 1.00 0.00 C ATOM 1645 O LEU A 104 -10.838 5.620 -9.604 1.00 0.00 O ATOM 1646 CB LEU A 104 -8.144 3.590 -9.002 1.00 0.00 C ATOM 1647 CG LEU A 104 -8.092 3.113 -7.551 1.00 0.00 C ATOM 1648 CD1 LEU A 104 -8.709 1.719 -7.448 1.00 0.00 C ATOM 1649 CD2 LEU A 104 -6.633 3.058 -7.088 1.00 0.00 C ATOM 1650 H LEU A 104 -8.907 1.860 -10.611 1.00 0.00 H ATOM 1651 HA LEU A 104 -10.257 3.320 -8.688 1.00 0.00 H ATOM 1652 1HB LEU A 104 -7.545 2.934 -9.619 1.00 0.00 H ATOM 1653 2HB LEU A 104 -7.753 4.593 -9.061 1.00 0.00 H ATOM 1654 HG LEU A 104 -8.644 3.799 -6.926 1.00 0.00 H ATOM 1655 1HD1 LEU A 104 -9.770 1.809 -7.267 1.00 0.00 H ATOM 1656 2HD1 LEU A 104 -8.249 1.179 -6.633 1.00 0.00 H ATOM 1657 3HD1 LEU A 104 -8.545 1.185 -8.373 1.00 0.00 H ATOM 1658 1HD2 LEU A 104 -6.211 2.097 -7.344 1.00 0.00 H ATOM 1659 2HD2 LEU A 104 -6.590 3.197 -6.019 1.00 0.00 H ATOM 1660 3HD2 LEU A 104 -6.070 3.840 -7.577 1.00 0.00 H ATOM 1661 N ARG A 105 -9.344 5.305 -11.182 1.00 0.00 N ATOM 1662 CA ARG A 105 -9.675 6.610 -11.828 1.00 0.00 C ATOM 1663 C ARG A 105 -11.194 6.771 -11.956 1.00 0.00 C ATOM 1664 O ARG A 105 -11.734 7.836 -11.734 1.00 0.00 O ATOM 1665 CB ARG A 105 -9.027 6.559 -13.212 1.00 0.00 C ATOM 1666 CG ARG A 105 -9.223 5.174 -13.826 1.00 0.00 C ATOM 1667 CD ARG A 105 -7.861 4.530 -14.070 1.00 0.00 C ATOM 1668 NE ARG A 105 -8.077 3.593 -15.207 1.00 0.00 N ATOM 1669 CZ ARG A 105 -7.697 3.930 -16.409 1.00 0.00 C ATOM 1670 NH1 ARG A 105 -8.276 4.924 -17.024 1.00 0.00 N ATOM 1671 NH2 ARG A 105 -6.740 3.269 -16.997 1.00 0.00 N ATOM 1672 H ARG A 105 -8.655 4.729 -11.573 1.00 0.00 H ATOM 1673 HA ARG A 105 -9.260 7.422 -11.262 1.00 0.00 H ATOM 1674 1HB ARG A 105 -9.484 7.302 -13.850 1.00 0.00 H ATOM 1675 2HB ARG A 105 -7.971 6.763 -13.123 1.00 0.00 H ATOM 1676 1HG ARG A 105 -9.796 4.560 -13.151 1.00 0.00 H ATOM 1677 2HG ARG A 105 -9.748 5.267 -14.764 1.00 0.00 H ATOM 1678 1HD ARG A 105 -7.132 5.284 -14.331 1.00 0.00 H ATOM 1679 2HD ARG A 105 -7.544 3.984 -13.196 1.00 0.00 H ATOM 1680 HE ARG A 105 -8.506 2.726 -15.053 1.00 0.00 H ATOM 1681 1HH1 ARG A 105 -9.011 5.430 -16.574 1.00 0.00 H ATOM 1682 2HH1 ARG A 105 -7.981 5.182 -17.944 1.00 0.00 H ATOM 1683 1HH2 ARG A 105 -6.297 2.506 -16.529 1.00 0.00 H ATOM 1684 2HH2 ARG A 105 -6.447 3.526 -17.920 1.00 0.00 H ATOM 1685 N ASP A 106 -11.885 5.723 -12.309 1.00 0.00 N ATOM 1686 CA ASP A 106 -13.366 5.818 -12.445 1.00 0.00 C ATOM 1687 C ASP A 106 -14.006 5.853 -11.057 1.00 0.00 C ATOM 1688 O ASP A 106 -15.058 6.428 -10.860 1.00 0.00 O ATOM 1689 CB ASP A 106 -13.780 4.555 -13.200 1.00 0.00 C ATOM 1690 CG ASP A 106 -14.180 4.921 -14.629 1.00 0.00 C ATOM 1691 OD1 ASP A 106 -15.347 4.777 -14.953 1.00 0.00 O ATOM 1692 OD2 ASP A 106 -13.311 5.340 -15.377 1.00 0.00 O ATOM 1693 H ASP A 106 -11.435 4.873 -12.480 1.00 0.00 H ATOM 1694 HA ASP A 106 -13.638 6.696 -13.011 1.00 0.00 H ATOM 1695 1HB ASP A 106 -12.951 3.861 -13.222 1.00 0.00 H ATOM 1696 2HB ASP A 106 -14.619 4.097 -12.699 1.00 0.00 H ATOM 1697 N LEU A 107 -13.373 5.244 -10.092 1.00 0.00 N ATOM 1698 CA LEU A 107 -13.938 5.245 -8.712 1.00 0.00 C ATOM 1699 C LEU A 107 -13.782 6.634 -8.089 1.00 0.00 C ATOM 1700 O LEU A 107 -14.568 7.047 -7.259 1.00 0.00 O ATOM 1701 CB LEU A 107 -13.115 4.215 -7.939 1.00 0.00 C ATOM 1702 CG LEU A 107 -13.156 2.874 -8.672 1.00 0.00 C ATOM 1703 CD1 LEU A 107 -12.392 1.826 -7.863 1.00 0.00 C ATOM 1704 CD2 LEU A 107 -14.610 2.426 -8.836 1.00 0.00 C ATOM 1705 H LEU A 107 -12.521 4.790 -10.275 1.00 0.00 H ATOM 1706 HA LEU A 107 -14.976 4.953 -8.729 1.00 0.00 H ATOM 1707 1HB LEU A 107 -12.092 4.553 -7.865 1.00 0.00 H ATOM 1708 2HB LEU A 107 -13.528 4.093 -6.949 1.00 0.00 H ATOM 1709 HG LEU A 107 -12.698 2.982 -9.645 1.00 0.00 H ATOM 1710 1HD1 LEU A 107 -13.065 1.353 -7.162 1.00 0.00 H ATOM 1711 2HD1 LEU A 107 -11.589 2.304 -7.323 1.00 0.00 H ATOM 1712 3HD1 LEU A 107 -11.985 1.081 -8.530 1.00 0.00 H ATOM 1713 1HD2 LEU A 107 -15.062 2.960 -9.659 1.00 0.00 H ATOM 1714 2HD2 LEU A 107 -15.156 2.635 -7.928 1.00 0.00 H ATOM 1715 3HD2 LEU A 107 -14.639 1.365 -9.037 1.00 0.00 H ATOM 1716 N GLN A 108 -12.773 7.360 -8.489 1.00 0.00 N ATOM 1717 CA GLN A 108 -12.564 8.724 -7.927 1.00 0.00 C ATOM 1718 C GLN A 108 -12.910 9.783 -8.976 1.00 0.00 C ATOM 1719 O GLN A 108 -12.894 9.525 -10.163 1.00 0.00 O ATOM 1720 CB GLN A 108 -11.080 8.789 -7.573 1.00 0.00 C ATOM 1721 CG GLN A 108 -10.253 8.509 -8.825 1.00 0.00 C ATOM 1722 CD GLN A 108 -8.909 9.234 -8.726 1.00 0.00 C ATOM 1723 OE1 GLN A 108 -8.863 10.420 -8.465 1.00 0.00 O ATOM 1724 NE2 GLN A 108 -7.805 8.568 -8.927 1.00 0.00 N ATOM 1725 H GLN A 108 -12.154 7.009 -9.162 1.00 0.00 H ATOM 1726 HA GLN A 108 -13.159 8.865 -7.044 1.00 0.00 H ATOM 1727 1HB GLN A 108 -10.842 9.773 -7.193 1.00 0.00 H ATOM 1728 2HB GLN A 108 -10.857 8.049 -6.822 1.00 0.00 H ATOM 1729 1HG GLN A 108 -10.086 7.447 -8.909 1.00 0.00 H ATOM 1730 2HG GLN A 108 -10.786 8.861 -9.694 1.00 0.00 H ATOM 1731 1HE2 GLN A 108 -7.841 7.612 -9.140 1.00 0.00 H ATOM 1732 2HE2 GLN A 108 -6.939 9.023 -8.866 1.00 0.00 H ATOM 1733 N ASN A 109 -13.219 10.974 -8.547 1.00 0.00 N ATOM 1734 CA ASN A 109 -13.561 12.049 -9.519 1.00 0.00 C ATOM 1735 C ASN A 109 -12.292 12.783 -9.953 1.00 0.00 C ATOM 1736 O ASN A 109 -12.323 13.650 -10.803 1.00 0.00 O ATOM 1737 CB ASN A 109 -14.495 12.991 -8.757 1.00 0.00 C ATOM 1738 CG ASN A 109 -15.829 12.287 -8.496 1.00 0.00 C ATOM 1739 OD1 ASN A 109 -16.234 11.428 -9.253 1.00 0.00 O ATOM 1740 ND2 ASN A 109 -16.531 12.617 -7.448 1.00 0.00 N ATOM 1741 H ASN A 109 -13.223 11.162 -7.586 1.00 0.00 H ATOM 1742 HA ASN A 109 -14.071 11.636 -10.375 1.00 0.00 H ATOM 1743 1HB ASN A 109 -14.040 13.265 -7.816 1.00 0.00 H ATOM 1744 2HB ASN A 109 -14.669 13.879 -9.346 1.00 0.00 H ATOM 1745 1HD2 ASN A 109 -16.202 13.307 -6.835 1.00 0.00 H ATOM 1746 2HD2 ASN A 109 -17.388 12.175 -7.274 1.00 0.00 H ATOM 1747 N GLY A 110 -11.172 12.439 -9.377 1.00 0.00 N ATOM 1748 CA GLY A 110 -9.899 13.114 -9.758 1.00 0.00 C ATOM 1749 C GLY A 110 -9.558 14.193 -8.729 1.00 0.00 C ATOM 1750 O GLY A 110 -8.419 14.356 -8.341 1.00 0.00 O ATOM 1751 H GLY A 110 -11.169 11.734 -8.693 1.00 0.00 H ATOM 1752 1HA GLY A 110 -9.102 12.384 -9.792 1.00 0.00 H ATOM 1753 2HA GLY A 110 -10.010 13.570 -10.730 1.00 0.00 H ATOM 1754 N ARG A 111 -10.536 14.932 -8.279 1.00 0.00 N ATOM 1755 CA ARG A 111 -10.265 15.996 -7.274 1.00 0.00 C ATOM 1756 C ARG A 111 -10.485 15.450 -5.864 1.00 0.00 C ATOM 1757 O ARG A 111 -9.633 14.796 -5.299 1.00 0.00 O ATOM 1758 CB ARG A 111 -11.263 17.110 -7.605 1.00 0.00 C ATOM 1759 CG ARG A 111 -10.689 17.994 -8.713 1.00 0.00 C ATOM 1760 CD ARG A 111 -11.774 18.942 -9.232 1.00 0.00 C ATOM 1761 NE ARG A 111 -12.209 18.353 -10.529 1.00 0.00 N ATOM 1762 CZ ARG A 111 -11.496 18.545 -11.604 1.00 0.00 C ATOM 1763 NH1 ARG A 111 -11.607 19.663 -12.269 1.00 0.00 N ATOM 1764 NH2 ARG A 111 -10.672 17.620 -12.014 1.00 0.00 N ATOM 1765 H ARG A 111 -11.450 14.786 -8.600 1.00 0.00 H ATOM 1766 HA ARG A 111 -9.265 16.364 -7.374 1.00 0.00 H ATOM 1767 1HB ARG A 111 -12.193 16.672 -7.938 1.00 0.00 H ATOM 1768 2HB ARG A 111 -11.440 17.708 -6.724 1.00 0.00 H ATOM 1769 1HG ARG A 111 -9.865 18.570 -8.320 1.00 0.00 H ATOM 1770 2HG ARG A 111 -10.341 17.373 -9.523 1.00 0.00 H ATOM 1771 1HD ARG A 111 -12.602 18.983 -8.537 1.00 0.00 H ATOM 1772 2HD ARG A 111 -11.367 19.929 -9.392 1.00 0.00 H ATOM 1773 HE ARG A 111 -13.031 17.819 -10.574 1.00 0.00 H ATOM 1774 1HH1 ARG A 111 -12.238 20.372 -11.955 1.00 0.00 H ATOM 1775 2HH1 ARG A 111 -11.060 19.811 -13.093 1.00 0.00 H ATOM 1776 1HH2 ARG A 111 -10.588 16.764 -11.503 1.00 0.00 H ATOM 1777 2HH2 ARG A 111 -10.125 17.766 -12.839 1.00 0.00 H ATOM 1778 N ASP A 112 -11.623 15.709 -5.303 1.00 0.00 N ATOM 1779 CA ASP A 112 -11.920 15.206 -3.932 1.00 0.00 C ATOM 1780 C ASP A 112 -13.110 14.243 -3.985 1.00 0.00 C ATOM 1781 O ASP A 112 -14.239 14.648 -4.179 1.00 0.00 O ATOM 1782 CB ASP A 112 -12.267 16.456 -3.121 1.00 0.00 C ATOM 1783 CG ASP A 112 -11.359 16.540 -1.892 1.00 0.00 C ATOM 1784 OD1 ASP A 112 -11.453 15.663 -1.049 1.00 0.00 O ATOM 1785 OD2 ASP A 112 -10.584 17.480 -1.814 1.00 0.00 O ATOM 1786 H ASP A 112 -12.289 16.231 -5.788 1.00 0.00 H ATOM 1787 HA ASP A 112 -11.056 14.717 -3.511 1.00 0.00 H ATOM 1788 1HB ASP A 112 -12.123 17.334 -3.735 1.00 0.00 H ATOM 1789 2HB ASP A 112 -13.297 16.406 -2.803 1.00 0.00 H ATOM 1790 N GLU A 113 -12.869 12.967 -3.828 1.00 0.00 N ATOM 1791 CA GLU A 113 -13.992 11.988 -3.887 1.00 0.00 C ATOM 1792 C GLU A 113 -13.965 11.056 -2.672 1.00 0.00 C ATOM 1793 O GLU A 113 -14.988 10.568 -2.232 1.00 0.00 O ATOM 1794 CB GLU A 113 -13.754 11.195 -5.173 1.00 0.00 C ATOM 1795 CG GLU A 113 -12.281 10.791 -5.259 1.00 0.00 C ATOM 1796 CD GLU A 113 -11.489 11.889 -5.972 1.00 0.00 C ATOM 1797 OE1 GLU A 113 -10.292 11.971 -5.746 1.00 0.00 O ATOM 1798 OE2 GLU A 113 -12.092 12.629 -6.731 1.00 0.00 O ATOM 1799 H GLU A 113 -11.952 12.656 -3.683 1.00 0.00 H ATOM 1800 HA GLU A 113 -14.938 12.504 -3.944 1.00 0.00 H ATOM 1801 1HB GLU A 113 -14.373 10.308 -5.170 1.00 0.00 H ATOM 1802 2HB GLU A 113 -14.009 11.808 -6.024 1.00 0.00 H ATOM 1803 1HG GLU A 113 -11.887 10.650 -4.265 1.00 0.00 H ATOM 1804 2HG GLU A 113 -12.191 9.870 -5.815 1.00 0.00 H ATOM 1805 N ASN A 114 -12.808 10.801 -2.127 1.00 0.00 N ATOM 1806 CA ASN A 114 -12.729 9.896 -0.943 1.00 0.00 C ATOM 1807 C ASN A 114 -13.142 8.473 -1.337 1.00 0.00 C ATOM 1808 O ASN A 114 -14.310 8.175 -1.483 1.00 0.00 O ATOM 1809 CB ASN A 114 -13.718 10.480 0.066 1.00 0.00 C ATOM 1810 CG ASN A 114 -13.241 10.178 1.486 1.00 0.00 C ATOM 1811 OD1 ASN A 114 -12.469 9.264 1.699 1.00 0.00 O ATOM 1812 ND2 ASN A 114 -13.673 10.911 2.475 1.00 0.00 N ATOM 1813 H ASN A 114 -11.993 11.202 -2.494 1.00 0.00 H ATOM 1814 HA ASN A 114 -11.734 9.901 -0.530 1.00 0.00 H ATOM 1815 1HB ASN A 114 -13.784 11.549 -0.073 1.00 0.00 H ATOM 1816 2HB ASN A 114 -14.691 10.037 -0.086 1.00 0.00 H ATOM 1817 1HD2 ASN A 114 -14.296 11.648 2.304 1.00 0.00 H ATOM 1818 2HD2 ASN A 114 -13.377 10.724 3.391 1.00 0.00 H ATOM 1819 N LEU A 115 -12.191 7.594 -1.511 1.00 0.00 N ATOM 1820 CA LEU A 115 -12.532 6.192 -1.898 1.00 0.00 C ATOM 1821 C LEU A 115 -12.469 5.270 -0.678 1.00 0.00 C ATOM 1822 O LEU A 115 -12.377 4.065 -0.805 1.00 0.00 O ATOM 1823 CB LEU A 115 -11.467 5.791 -2.921 1.00 0.00 C ATOM 1824 CG LEU A 115 -11.436 6.809 -4.060 1.00 0.00 C ATOM 1825 CD1 LEU A 115 -10.394 6.382 -5.095 1.00 0.00 C ATOM 1826 CD2 LEU A 115 -12.815 6.873 -4.720 1.00 0.00 C ATOM 1827 H LEU A 115 -11.255 7.855 -1.390 1.00 0.00 H ATOM 1828 HA LEU A 115 -13.509 6.154 -2.351 1.00 0.00 H ATOM 1829 1HB LEU A 115 -10.501 5.762 -2.438 1.00 0.00 H ATOM 1830 2HB LEU A 115 -11.700 4.815 -3.319 1.00 0.00 H ATOM 1831 HG LEU A 115 -11.176 7.782 -3.666 1.00 0.00 H ATOM 1832 1HD1 LEU A 115 -9.588 7.101 -5.112 1.00 0.00 H ATOM 1833 2HD1 LEU A 115 -10.854 6.333 -6.071 1.00 0.00 H ATOM 1834 3HD1 LEU A 115 -10.004 5.411 -4.831 1.00 0.00 H ATOM 1835 1HD2 LEU A 115 -13.499 7.402 -4.073 1.00 0.00 H ATOM 1836 2HD2 LEU A 115 -13.180 5.871 -4.888 1.00 0.00 H ATOM 1837 3HD2 LEU A 115 -12.738 7.391 -5.665 1.00 0.00 H ATOM 1838 N SER A 116 -12.518 5.823 0.503 1.00 0.00 N ATOM 1839 CA SER A 116 -12.458 4.971 1.727 1.00 0.00 C ATOM 1840 C SER A 116 -13.863 4.509 2.128 1.00 0.00 C ATOM 1841 O SER A 116 -14.110 4.166 3.267 1.00 0.00 O ATOM 1842 CB SER A 116 -11.860 5.870 2.809 1.00 0.00 C ATOM 1843 OG SER A 116 -12.844 6.799 3.245 1.00 0.00 O ATOM 1844 H SER A 116 -12.591 6.796 0.586 1.00 0.00 H ATOM 1845 HA SER A 116 -11.816 4.120 1.561 1.00 0.00 H ATOM 1846 1HB SER A 116 -11.545 5.269 3.646 1.00 0.00 H ATOM 1847 2HB SER A 116 -11.005 6.398 2.406 1.00 0.00 H ATOM 1848 HG SER A 116 -12.881 7.514 2.605 1.00 0.00 H ATOM 1849 N GLN A 117 -14.785 4.496 1.205 1.00 0.00 N ATOM 1850 CA GLN A 117 -16.170 4.052 1.542 1.00 0.00 C ATOM 1851 C GLN A 117 -16.383 2.601 1.102 1.00 0.00 C ATOM 1852 O GLN A 117 -17.188 1.884 1.662 1.00 0.00 O ATOM 1853 CB GLN A 117 -17.090 4.988 0.758 1.00 0.00 C ATOM 1854 CG GLN A 117 -16.948 6.415 1.293 1.00 0.00 C ATOM 1855 CD GLN A 117 -17.497 7.401 0.265 1.00 0.00 C ATOM 1856 OE1 GLN A 117 -18.534 7.170 -0.325 1.00 0.00 O ATOM 1857 NE2 GLN A 117 -16.839 8.500 0.023 1.00 0.00 N ATOM 1858 H GLN A 117 -14.568 4.775 0.289 1.00 0.00 H ATOM 1859 HA GLN A 117 -16.351 4.156 2.599 1.00 0.00 H ATOM 1860 1HB GLN A 117 -16.820 4.965 -0.288 1.00 0.00 H ATOM 1861 2HB GLN A 117 -18.113 4.663 0.873 1.00 0.00 H ATOM 1862 1HG GLN A 117 -17.501 6.511 2.214 1.00 0.00 H ATOM 1863 2HG GLN A 117 -15.906 6.631 1.473 1.00 0.00 H ATOM 1864 1HE2 GLN A 117 -16.003 8.687 0.498 1.00 0.00 H ATOM 1865 2HE2 GLN A 117 -17.181 9.138 -0.635 1.00 0.00 H ATOM 1866 N TYR A 118 -15.669 2.163 0.101 1.00 0.00 N ATOM 1867 CA TYR A 118 -15.835 0.760 -0.376 1.00 0.00 C ATOM 1868 C TYR A 118 -15.063 -0.205 0.529 1.00 0.00 C ATOM 1869 O TYR A 118 -15.580 -1.219 0.952 1.00 0.00 O ATOM 1870 CB TYR A 118 -15.250 0.750 -1.787 1.00 0.00 C ATOM 1871 CG TYR A 118 -15.850 1.879 -2.592 1.00 0.00 C ATOM 1872 CD1 TYR A 118 -17.207 1.849 -2.937 1.00 0.00 C ATOM 1873 CD2 TYR A 118 -15.048 2.952 -2.997 1.00 0.00 C ATOM 1874 CE1 TYR A 118 -17.761 2.896 -3.685 1.00 0.00 C ATOM 1875 CE2 TYR A 118 -15.601 3.997 -3.745 1.00 0.00 C ATOM 1876 CZ TYR A 118 -16.958 3.969 -4.089 1.00 0.00 C ATOM 1877 OH TYR A 118 -17.503 5.001 -4.826 1.00 0.00 O ATOM 1878 H TYR A 118 -15.026 2.759 -0.339 1.00 0.00 H ATOM 1879 HA TYR A 118 -16.880 0.494 -0.409 1.00 0.00 H ATOM 1880 1HB TYR A 118 -14.178 0.876 -1.734 1.00 0.00 H ATOM 1881 2HB TYR A 118 -15.478 -0.192 -2.264 1.00 0.00 H ATOM 1882 HD1 TYR A 118 -17.826 1.021 -2.625 1.00 0.00 H ATOM 1883 HD2 TYR A 118 -14.000 2.973 -2.731 1.00 0.00 H ATOM 1884 HE1 TYR A 118 -18.808 2.875 -3.951 1.00 0.00 H ATOM 1885 HE2 TYR A 118 -14.981 4.825 -4.056 1.00 0.00 H ATOM 1886 HH TYR A 118 -18.456 4.889 -4.830 1.00 0.00 H ATOM 1887 N GLY A 119 -13.830 0.099 0.824 1.00 0.00 N ATOM 1888 CA GLY A 119 -13.027 -0.805 1.696 1.00 0.00 C ATOM 1889 C GLY A 119 -12.238 -1.782 0.826 1.00 0.00 C ATOM 1890 O GLY A 119 -12.610 -2.928 0.666 1.00 0.00 O ATOM 1891 H GLY A 119 -13.429 0.921 0.470 1.00 0.00 H ATOM 1892 1HA GLY A 119 -12.341 -0.216 2.291 1.00 0.00 H ATOM 1893 2HA GLY A 119 -13.685 -1.359 2.347 1.00 0.00 H ATOM 1894 N ILE A 120 -11.150 -1.337 0.261 1.00 0.00 N ATOM 1895 CA ILE A 120 -10.336 -2.238 -0.603 1.00 0.00 C ATOM 1896 C ILE A 120 -9.056 -2.659 0.128 1.00 0.00 C ATOM 1897 O ILE A 120 -8.172 -1.859 0.365 1.00 0.00 O ATOM 1898 CB ILE A 120 -10.008 -1.401 -1.838 1.00 0.00 C ATOM 1899 CG1 ILE A 120 -11.279 -1.204 -2.670 1.00 0.00 C ATOM 1900 CG2 ILE A 120 -8.958 -2.124 -2.683 1.00 0.00 C ATOM 1901 CD1 ILE A 120 -11.039 -0.122 -3.724 1.00 0.00 C ATOM 1902 H ILE A 120 -10.870 -0.410 0.404 1.00 0.00 H ATOM 1903 HA ILE A 120 -10.909 -3.105 -0.888 1.00 0.00 H ATOM 1904 HB ILE A 120 -9.623 -0.438 -1.531 1.00 0.00 H ATOM 1905 1HG1 ILE A 120 -11.537 -2.133 -3.158 1.00 0.00 H ATOM 1906 2HG1 ILE A 120 -12.089 -0.900 -2.023 1.00 0.00 H ATOM 1907 1HG2 ILE A 120 -8.070 -2.285 -2.091 1.00 0.00 H ATOM 1908 2HG2 ILE A 120 -8.714 -1.523 -3.544 1.00 0.00 H ATOM 1909 3HG2 ILE A 120 -9.353 -3.076 -3.007 1.00 0.00 H ATOM 1910 1HD1 ILE A 120 -10.993 0.846 -3.245 1.00 0.00 H ATOM 1911 2HD1 ILE A 120 -11.847 -0.132 -4.439 1.00 0.00 H ATOM 1912 3HD1 ILE A 120 -10.105 -0.316 -4.233 1.00 0.00 H ATOM 1913 N VAL A 121 -8.954 -3.911 0.489 1.00 0.00 N ATOM 1914 CA VAL A 121 -7.737 -4.389 1.209 1.00 0.00 C ATOM 1915 C VAL A 121 -6.831 -5.177 0.251 1.00 0.00 C ATOM 1916 O VAL A 121 -7.296 -5.960 -0.554 1.00 0.00 O ATOM 1917 CB VAL A 121 -8.283 -5.288 2.327 1.00 0.00 C ATOM 1918 CG1 VAL A 121 -7.262 -6.370 2.691 1.00 0.00 C ATOM 1919 CG2 VAL A 121 -8.570 -4.435 3.564 1.00 0.00 C ATOM 1920 H VAL A 121 -9.680 -4.537 0.290 1.00 0.00 H ATOM 1921 HA VAL A 121 -7.201 -3.556 1.634 1.00 0.00 H ATOM 1922 HB VAL A 121 -9.198 -5.756 1.994 1.00 0.00 H ATOM 1923 1HG1 VAL A 121 -6.268 -5.950 2.666 1.00 0.00 H ATOM 1924 2HG1 VAL A 121 -7.330 -7.182 1.980 1.00 0.00 H ATOM 1925 3HG1 VAL A 121 -7.472 -6.742 3.683 1.00 0.00 H ATOM 1926 1HG2 VAL A 121 -9.445 -4.815 4.068 1.00 0.00 H ATOM 1927 2HG2 VAL A 121 -8.742 -3.412 3.265 1.00 0.00 H ATOM 1928 3HG2 VAL A 121 -7.722 -4.476 4.233 1.00 0.00 H ATOM 1929 N CYS A 122 -5.541 -4.973 0.330 1.00 0.00 N ATOM 1930 CA CYS A 122 -4.613 -5.710 -0.578 1.00 0.00 C ATOM 1931 C CYS A 122 -3.198 -5.760 0.010 1.00 0.00 C ATOM 1932 O CYS A 122 -2.857 -5.007 0.900 1.00 0.00 O ATOM 1933 CB CYS A 122 -4.621 -4.902 -1.875 1.00 0.00 C ATOM 1934 SG CYS A 122 -3.870 -3.281 -1.582 1.00 0.00 S ATOM 1935 H CYS A 122 -5.184 -4.337 0.985 1.00 0.00 H ATOM 1936 HA CYS A 122 -4.979 -6.707 -0.765 1.00 0.00 H ATOM 1937 1HB CYS A 122 -4.058 -5.429 -2.632 1.00 0.00 H ATOM 1938 2HB CYS A 122 -5.639 -4.771 -2.210 1.00 0.00 H ATOM 1939 HG CYS A 122 -4.565 -2.677 -1.315 1.00 0.00 H ATOM 1940 N LYS A 123 -2.366 -6.630 -0.500 1.00 0.00 N ATOM 1941 CA LYS A 123 -0.963 -6.719 0.007 1.00 0.00 C ATOM 1942 C LYS A 123 -0.028 -6.090 -1.029 1.00 0.00 C ATOM 1943 O LYS A 123 -0.330 -6.074 -2.206 1.00 0.00 O ATOM 1944 CB LYS A 123 -0.651 -8.218 0.160 1.00 0.00 C ATOM 1945 CG LYS A 123 -1.931 -9.015 0.461 1.00 0.00 C ATOM 1946 CD LYS A 123 -1.624 -10.519 0.476 1.00 0.00 C ATOM 1947 CE LYS A 123 -0.663 -10.873 -0.661 1.00 0.00 C ATOM 1948 NZ LYS A 123 -0.641 -12.360 -0.691 1.00 0.00 N ATOM 1949 H LYS A 123 -2.659 -7.215 -1.229 1.00 0.00 H ATOM 1950 HA LYS A 123 -0.869 -6.217 0.958 1.00 0.00 H ATOM 1951 1HB LYS A 123 -0.212 -8.583 -0.756 1.00 0.00 H ATOM 1952 2HB LYS A 123 0.049 -8.355 0.970 1.00 0.00 H ATOM 1953 1HG LYS A 123 -2.319 -8.718 1.424 1.00 0.00 H ATOM 1954 2HG LYS A 123 -2.667 -8.810 -0.300 1.00 0.00 H ATOM 1955 1HD LYS A 123 -1.174 -10.785 1.419 1.00 0.00 H ATOM 1956 2HD LYS A 123 -2.543 -11.071 0.349 1.00 0.00 H ATOM 1957 1HE LYS A 123 -1.029 -10.477 -1.599 1.00 0.00 H ATOM 1958 2HE LYS A 123 0.325 -10.492 -0.449 1.00 0.00 H ATOM 1959 1HZ LYS A 123 -1.609 -12.724 -0.582 1.00 0.00 H ATOM 1960 2HZ LYS A 123 -0.048 -12.713 0.088 1.00 0.00 H ATOM 1961 3HZ LYS A 123 -0.252 -12.685 -1.599 1.00 0.00 H ATOM 1962 N MET A 124 1.096 -5.563 -0.624 1.00 0.00 N ATOM 1963 CA MET A 124 2.006 -4.940 -1.634 1.00 0.00 C ATOM 1964 C MET A 124 3.450 -4.985 -1.155 1.00 0.00 C ATOM 1965 O MET A 124 3.771 -4.546 -0.070 1.00 0.00 O ATOM 1966 CB MET A 124 1.563 -3.477 -1.775 1.00 0.00 C ATOM 1967 CG MET A 124 0.069 -3.320 -1.463 1.00 0.00 C ATOM 1968 SD MET A 124 -0.342 -1.561 -1.368 1.00 0.00 S ATOM 1969 CE MET A 124 -0.490 -1.469 0.434 1.00 0.00 C ATOM 1970 H MET A 124 1.339 -5.569 0.333 1.00 0.00 H ATOM 1971 HA MET A 124 1.918 -5.440 -2.588 1.00 0.00 H ATOM 1972 1HB MET A 124 2.138 -2.873 -1.094 1.00 0.00 H ATOM 1973 2HB MET A 124 1.750 -3.147 -2.786 1.00 0.00 H ATOM 1974 1HG MET A 124 -0.514 -3.785 -2.245 1.00 0.00 H ATOM 1975 2HG MET A 124 -0.154 -3.792 -0.517 1.00 0.00 H ATOM 1976 1HE MET A 124 0.485 -1.289 0.865 1.00 0.00 H ATOM 1977 2HE MET A 124 -0.882 -2.399 0.811 1.00 0.00 H ATOM 1978 3HE MET A 124 -1.160 -0.665 0.699 1.00 0.00 H ATOM 1979 N ASN A 125 4.327 -5.481 -1.977 1.00 0.00 N ATOM 1980 CA ASN A 125 5.765 -5.523 -1.597 1.00 0.00 C ATOM 1981 C ASN A 125 6.382 -4.175 -1.942 1.00 0.00 C ATOM 1982 O ASN A 125 6.469 -3.802 -3.093 1.00 0.00 O ATOM 1983 CB ASN A 125 6.380 -6.634 -2.445 1.00 0.00 C ATOM 1984 CG ASN A 125 7.457 -7.355 -1.633 1.00 0.00 C ATOM 1985 OD1 ASN A 125 8.526 -6.822 -1.413 1.00 0.00 O ATOM 1986 ND2 ASN A 125 7.218 -8.552 -1.173 1.00 0.00 N ATOM 1987 H ASN A 125 4.043 -5.799 -2.855 1.00 0.00 H ATOM 1988 HA ASN A 125 5.879 -5.740 -0.546 1.00 0.00 H ATOM 1989 1HB ASN A 125 5.611 -7.335 -2.732 1.00 0.00 H ATOM 1990 2HB ASN A 125 6.827 -6.204 -3.328 1.00 0.00 H ATOM 1991 1HD2 ASN A 125 6.355 -8.983 -1.348 1.00 0.00 H ATOM 1992 2HD2 ASN A 125 7.902 -9.021 -0.650 1.00 0.00 H ATOM 1993 N ILE A 126 6.775 -3.420 -0.962 1.00 0.00 N ATOM 1994 CA ILE A 126 7.340 -2.079 -1.262 1.00 0.00 C ATOM 1995 C ILE A 126 8.801 -1.975 -0.828 1.00 0.00 C ATOM 1996 O ILE A 126 9.221 -2.589 0.134 1.00 0.00 O ATOM 1997 CB ILE A 126 6.465 -1.115 -0.448 1.00 0.00 C ATOM 1998 CG1 ILE A 126 5.146 -0.879 -1.183 1.00 0.00 C ATOM 1999 CG2 ILE A 126 7.176 0.231 -0.246 1.00 0.00 C ATOM 2000 CD1 ILE A 126 4.040 -0.615 -0.160 1.00 0.00 C ATOM 2001 H ILE A 126 6.673 -3.720 -0.036 1.00 0.00 H ATOM 2002 HA ILE A 126 7.239 -1.870 -2.309 1.00 0.00 H ATOM 2003 HB ILE A 126 6.259 -1.555 0.518 1.00 0.00 H ATOM 2004 1HG1 ILE A 126 5.246 -0.023 -1.837 1.00 0.00 H ATOM 2005 2HG1 ILE A 126 4.895 -1.751 -1.766 1.00 0.00 H ATOM 2006 1HG2 ILE A 126 7.163 0.790 -1.168 1.00 0.00 H ATOM 2007 2HG2 ILE A 126 8.196 0.063 0.060 1.00 0.00 H ATOM 2008 3HG2 ILE A 126 6.663 0.793 0.521 1.00 0.00 H ATOM 2009 1HD1 ILE A 126 3.243 -1.329 -0.300 1.00 0.00 H ATOM 2010 2HD1 ILE A 126 3.655 0.386 -0.296 1.00 0.00 H ATOM 2011 3HD1 ILE A 126 4.444 -0.713 0.837 1.00 0.00 H ATOM 2012 N LYS A 127 9.571 -1.165 -1.507 1.00 0.00 N ATOM 2013 CA LYS A 127 10.995 -0.989 -1.096 1.00 0.00 C ATOM 2014 C LYS A 127 11.065 0.247 -0.205 1.00 0.00 C ATOM 2015 O LYS A 127 10.373 1.216 -0.434 1.00 0.00 O ATOM 2016 CB LYS A 127 11.786 -0.777 -2.386 1.00 0.00 C ATOM 2017 CG LYS A 127 13.133 -1.493 -2.282 1.00 0.00 C ATOM 2018 CD LYS A 127 14.249 -0.533 -2.697 1.00 0.00 C ATOM 2019 CE LYS A 127 14.629 0.350 -1.506 1.00 0.00 C ATOM 2020 NZ LYS A 127 13.800 1.578 -1.659 1.00 0.00 N ATOM 2021 H LYS A 127 9.205 -0.650 -2.266 1.00 0.00 H ATOM 2022 HA LYS A 127 11.353 -1.860 -0.570 1.00 0.00 H ATOM 2023 1HB LYS A 127 11.228 -1.175 -3.222 1.00 0.00 H ATOM 2024 2HB LYS A 127 11.958 0.277 -2.534 1.00 0.00 H ATOM 2025 1HG LYS A 127 13.293 -1.812 -1.263 1.00 0.00 H ATOM 2026 2HG LYS A 127 13.139 -2.352 -2.936 1.00 0.00 H ATOM 2027 1HD LYS A 127 15.112 -1.098 -3.017 1.00 0.00 H ATOM 2028 2HD LYS A 127 13.906 0.089 -3.509 1.00 0.00 H ATOM 2029 1HE LYS A 127 14.392 -0.153 -0.577 1.00 0.00 H ATOM 2030 2HE LYS A 127 15.676 0.603 -1.542 1.00 0.00 H ATOM 2031 1HZ LYS A 127 14.328 2.399 -1.300 1.00 0.00 H ATOM 2032 2HZ LYS A 127 12.917 1.470 -1.119 1.00 0.00 H ATOM 2033 3HZ LYS A 127 13.577 1.724 -2.662 1.00 0.00 H ATOM 2034 N VAL A 128 11.849 0.220 0.832 1.00 0.00 N ATOM 2035 CA VAL A 128 11.878 1.402 1.734 1.00 0.00 C ATOM 2036 C VAL A 128 13.296 1.901 1.995 1.00 0.00 C ATOM 2037 O VAL A 128 14.220 1.134 2.163 1.00 0.00 O ATOM 2038 CB VAL A 128 11.260 0.897 3.036 1.00 0.00 C ATOM 2039 CG1 VAL A 128 9.756 0.700 2.844 1.00 0.00 C ATOM 2040 CG2 VAL A 128 11.902 -0.441 3.416 1.00 0.00 C ATOM 2041 H VAL A 128 12.382 -0.577 1.035 1.00 0.00 H ATOM 2042 HA VAL A 128 11.268 2.194 1.328 1.00 0.00 H ATOM 2043 HB VAL A 128 11.437 1.616 3.823 1.00 0.00 H ATOM 2044 1HG1 VAL A 128 9.549 -0.348 2.688 1.00 0.00 H ATOM 2045 2HG1 VAL A 128 9.427 1.265 1.985 1.00 0.00 H ATOM 2046 3HG1 VAL A 128 9.233 1.044 3.723 1.00 0.00 H ATOM 2047 1HG2 VAL A 128 11.542 -1.215 2.755 1.00 0.00 H ATOM 2048 2HG2 VAL A 128 11.641 -0.688 4.435 1.00 0.00 H ATOM 2049 3HG2 VAL A 128 12.976 -0.363 3.329 1.00 0.00 H ATOM 2050 N LYS A 129 13.452 3.194 2.069 1.00 0.00 N ATOM 2051 CA LYS A 129 14.786 3.787 2.368 1.00 0.00 C ATOM 2052 C LYS A 129 14.576 5.124 3.074 1.00 0.00 C ATOM 2053 O LYS A 129 13.496 5.675 3.055 1.00 0.00 O ATOM 2054 CB LYS A 129 15.484 3.985 1.025 1.00 0.00 C ATOM 2055 CG LYS A 129 14.621 4.856 0.115 1.00 0.00 C ATOM 2056 CD LYS A 129 15.476 5.403 -1.031 1.00 0.00 C ATOM 2057 CE LYS A 129 14.636 5.486 -2.309 1.00 0.00 C ATOM 2058 NZ LYS A 129 15.618 5.683 -3.415 1.00 0.00 N ATOM 2059 H LYS A 129 12.674 3.783 1.955 1.00 0.00 H ATOM 2060 HA LYS A 129 15.362 3.121 2.992 1.00 0.00 H ATOM 2061 1HB LYS A 129 16.437 4.469 1.187 1.00 0.00 H ATOM 2062 2HB LYS A 129 15.645 3.028 0.562 1.00 0.00 H ATOM 2063 1HG LYS A 129 13.810 4.267 -0.289 1.00 0.00 H ATOM 2064 2HG LYS A 129 14.221 5.680 0.685 1.00 0.00 H ATOM 2065 1HD LYS A 129 15.835 6.388 -0.771 1.00 0.00 H ATOM 2066 2HD LYS A 129 16.317 4.746 -1.197 1.00 0.00 H ATOM 2067 1HE LYS A 129 14.083 4.568 -2.455 1.00 0.00 H ATOM 2068 2HE LYS A 129 13.961 6.328 -2.261 1.00 0.00 H ATOM 2069 1HZ LYS A 129 15.469 4.961 -4.146 1.00 0.00 H ATOM 2070 2HZ LYS A 129 16.587 5.602 -3.042 1.00 0.00 H ATOM 2071 3HZ LYS A 129 15.485 6.626 -3.832 1.00 0.00 H ATOM 2072 N MET A 130 15.580 5.639 3.714 1.00 0.00 N ATOM 2073 CA MET A 130 15.404 6.925 4.436 1.00 0.00 C ATOM 2074 C MET A 130 15.731 8.123 3.549 1.00 0.00 C ATOM 2075 O MET A 130 16.781 8.206 2.943 1.00 0.00 O ATOM 2076 CB MET A 130 16.357 6.842 5.620 1.00 0.00 C ATOM 2077 CG MET A 130 15.592 7.194 6.893 1.00 0.00 C ATOM 2078 SD MET A 130 14.808 5.706 7.567 1.00 0.00 S ATOM 2079 CE MET A 130 13.093 6.286 7.489 1.00 0.00 C ATOM 2080 H MET A 130 16.440 5.176 3.737 1.00 0.00 H ATOM 2081 HA MET A 130 14.395 7.010 4.798 1.00 0.00 H ATOM 2082 1HB MET A 130 16.746 5.837 5.698 1.00 0.00 H ATOM 2083 2HB MET A 130 17.169 7.538 5.484 1.00 0.00 H ATOM 2084 1HG MET A 130 16.273 7.604 7.619 1.00 0.00 H ATOM 2085 2HG MET A 130 14.834 7.921 6.657 1.00 0.00 H ATOM 2086 1HE MET A 130 12.679 6.049 6.517 1.00 0.00 H ATOM 2087 2HE MET A 130 13.065 7.357 7.636 1.00 0.00 H ATOM 2088 3HE MET A 130 12.509 5.799 8.262 1.00 0.00 H ATOM 2089 N TYR A 131 14.823 9.059 3.488 1.00 0.00 N ATOM 2090 CA TYR A 131 15.037 10.281 2.666 1.00 0.00 C ATOM 2091 C TYR A 131 15.563 11.400 3.563 1.00 0.00 C ATOM 2092 O TYR A 131 14.876 12.365 3.835 1.00 0.00 O ATOM 2093 CB TYR A 131 13.647 10.633 2.143 1.00 0.00 C ATOM 2094 CG TYR A 131 13.751 11.470 0.903 1.00 0.00 C ATOM 2095 CD1 TYR A 131 14.812 12.363 0.727 1.00 0.00 C ATOM 2096 CD2 TYR A 131 12.771 11.352 -0.076 1.00 0.00 C ATOM 2097 CE1 TYR A 131 14.881 13.136 -0.436 1.00 0.00 C ATOM 2098 CE2 TYR A 131 12.834 12.107 -1.228 1.00 0.00 C ATOM 2099 CZ TYR A 131 13.889 13.008 -1.422 1.00 0.00 C ATOM 2100 OH TYR A 131 13.950 13.769 -2.571 1.00 0.00 O ATOM 2101 H TYR A 131 13.992 8.959 3.998 1.00 0.00 H ATOM 2102 HA TYR A 131 15.712 10.086 1.849 1.00 0.00 H ATOM 2103 1HB TYR A 131 13.110 9.727 1.911 1.00 0.00 H ATOM 2104 2HB TYR A 131 13.110 11.184 2.894 1.00 0.00 H ATOM 2105 HD1 TYR A 131 15.574 12.456 1.486 1.00 0.00 H ATOM 2106 HD2 TYR A 131 11.957 10.667 0.053 1.00 0.00 H ATOM 2107 HE1 TYR A 131 15.697 13.826 -0.575 1.00 0.00 H ATOM 2108 HE2 TYR A 131 12.057 11.986 -1.969 1.00 0.00 H ATOM 2109 HH TYR A 131 13.618 14.647 -2.363 1.00 0.00 H ATOM 2110 N ASN A 132 16.768 11.272 4.043 1.00 0.00 N ATOM 2111 CA ASN A 132 17.324 12.321 4.943 1.00 0.00 C ATOM 2112 C ASN A 132 16.592 12.280 6.290 1.00 0.00 C ATOM 2113 O ASN A 132 16.798 13.115 7.147 1.00 0.00 O ATOM 2114 CB ASN A 132 17.067 13.651 4.227 1.00 0.00 C ATOM 2115 CG ASN A 132 18.120 14.651 4.598 1.00 0.00 C ATOM 2116 OD1 ASN A 132 19.122 14.330 5.207 1.00 0.00 O ATOM 2117 ND2 ASN A 132 17.922 15.870 4.244 1.00 0.00 N ATOM 2118 H ASN A 132 17.302 10.480 3.826 1.00 0.00 H ATOM 2119 HA ASN A 132 18.384 12.174 5.084 1.00 0.00 H ATOM 2120 1HB ASN A 132 17.098 13.517 3.165 1.00 0.00 H ATOM 2121 2HB ASN A 132 16.109 14.046 4.513 1.00 0.00 H ATOM 2122 1HD2 ASN A 132 17.109 16.115 3.756 1.00 0.00 H ATOM 2123 2HD2 ASN A 132 18.571 16.529 4.451 1.00 0.00 H ATOM 2124 N GLY A 133 15.740 11.304 6.481 1.00 0.00 N ATOM 2125 CA GLY A 133 14.995 11.201 7.772 1.00 0.00 C ATOM 2126 C GLY A 133 13.574 10.682 7.519 1.00 0.00 C ATOM 2127 O GLY A 133 12.841 10.387 8.439 1.00 0.00 O ATOM 2128 H GLY A 133 15.594 10.638 5.778 1.00 0.00 H ATOM 2129 1HA GLY A 133 15.514 10.520 8.431 1.00 0.00 H ATOM 2130 2HA GLY A 133 14.941 12.175 8.233 1.00 0.00 H ATOM 2131 N LYS A 134 13.174 10.580 6.280 1.00 0.00 N ATOM 2132 CA LYS A 134 11.818 10.099 5.963 1.00 0.00 C ATOM 2133 C LYS A 134 11.877 8.688 5.397 1.00 0.00 C ATOM 2134 O LYS A 134 12.837 7.981 5.592 1.00 0.00 O ATOM 2135 CB LYS A 134 11.334 11.089 4.923 1.00 0.00 C ATOM 2136 CG LYS A 134 10.571 12.179 5.646 1.00 0.00 C ATOM 2137 CD LYS A 134 11.473 13.392 5.836 1.00 0.00 C ATOM 2138 CE LYS A 134 11.530 13.750 7.323 1.00 0.00 C ATOM 2139 NZ LYS A 134 12.451 14.918 7.405 1.00 0.00 N ATOM 2140 H LYS A 134 13.758 10.830 5.553 1.00 0.00 H ATOM 2141 HA LYS A 134 11.185 10.143 6.828 1.00 0.00 H ATOM 2142 1HB LYS A 134 12.181 11.518 4.411 1.00 0.00 H ATOM 2143 2HB LYS A 134 10.693 10.596 4.219 1.00 0.00 H ATOM 2144 1HG LYS A 134 9.700 12.454 5.074 1.00 0.00 H ATOM 2145 2HG LYS A 134 10.277 11.807 6.611 1.00 0.00 H ATOM 2146 1HD LYS A 134 12.466 13.156 5.483 1.00 0.00 H ATOM 2147 2HD LYS A 134 11.077 14.225 5.279 1.00 0.00 H ATOM 2148 1HE LYS A 134 10.545 14.019 7.682 1.00 0.00 H ATOM 2149 2HE LYS A 134 11.928 12.924 7.893 1.00 0.00 H ATOM 2150 1HZ LYS A 134 12.106 15.676 6.783 1.00 0.00 H ATOM 2151 2HZ LYS A 134 13.404 14.628 7.104 1.00 0.00 H ATOM 2152 3HZ LYS A 134 12.487 15.264 8.384 1.00 0.00 H ATOM 2153 N LEU A 135 10.864 8.267 4.699 1.00 0.00 N ATOM 2154 CA LEU A 135 10.895 6.894 4.129 1.00 0.00 C ATOM 2155 C LEU A 135 10.290 6.853 2.724 1.00 0.00 C ATOM 2156 O LEU A 135 9.114 7.084 2.529 1.00 0.00 O ATOM 2157 CB LEU A 135 10.072 6.035 5.080 1.00 0.00 C ATOM 2158 CG LEU A 135 10.012 4.610 4.531 1.00 0.00 C ATOM 2159 CD1 LEU A 135 11.360 3.919 4.758 1.00 0.00 C ATOM 2160 CD2 LEU A 135 8.910 3.833 5.251 1.00 0.00 C ATOM 2161 H LEU A 135 10.092 8.849 4.554 1.00 0.00 H ATOM 2162 HA LEU A 135 11.909 6.529 4.105 1.00 0.00 H ATOM 2163 1HB LEU A 135 10.534 6.032 6.057 1.00 0.00 H ATOM 2164 2HB LEU A 135 9.071 6.433 5.153 1.00 0.00 H ATOM 2165 HG LEU A 135 9.800 4.642 3.473 1.00 0.00 H ATOM 2166 1HD1 LEU A 135 11.732 3.543 3.816 1.00 0.00 H ATOM 2167 2HD1 LEU A 135 11.235 3.099 5.449 1.00 0.00 H ATOM 2168 3HD1 LEU A 135 12.064 4.630 5.165 1.00 0.00 H ATOM 2169 1HD2 LEU A 135 8.532 4.426 6.068 1.00 0.00 H ATOM 2170 2HD2 LEU A 135 9.311 2.905 5.631 1.00 0.00 H ATOM 2171 3HD2 LEU A 135 8.110 3.621 4.558 1.00 0.00 H ATOM 2172 N ASN A 136 11.093 6.523 1.752 1.00 0.00 N ATOM 2173 CA ASN A 136 10.596 6.416 0.352 1.00 0.00 C ATOM 2174 C ASN A 136 10.091 4.991 0.142 1.00 0.00 C ATOM 2175 O ASN A 136 10.860 4.048 0.151 1.00 0.00 O ATOM 2176 CB ASN A 136 11.834 6.684 -0.493 1.00 0.00 C ATOM 2177 CG ASN A 136 11.569 6.354 -1.958 1.00 0.00 C ATOM 2178 OD1 ASN A 136 11.248 7.227 -2.739 1.00 0.00 O ATOM 2179 ND2 ASN A 136 11.705 5.124 -2.368 1.00 0.00 N ATOM 2180 H ASN A 136 12.030 6.318 1.949 1.00 0.00 H ATOM 2181 HA ASN A 136 9.828 7.149 0.142 1.00 0.00 H ATOM 2182 1HB ASN A 136 12.092 7.719 -0.405 1.00 0.00 H ATOM 2183 2HB ASN A 136 12.647 6.079 -0.133 1.00 0.00 H ATOM 2184 1HD2 ASN A 136 11.969 4.424 -1.736 1.00 0.00 H ATOM 2185 2HD2 ASN A 136 11.560 4.903 -3.309 1.00 0.00 H ATOM 2186 N ALA A 137 8.808 4.812 -0.005 1.00 0.00 N ATOM 2187 CA ALA A 137 8.279 3.431 -0.170 1.00 0.00 C ATOM 2188 C ALA A 137 7.786 3.186 -1.597 1.00 0.00 C ATOM 2189 O ALA A 137 6.735 3.651 -1.991 1.00 0.00 O ATOM 2190 CB ALA A 137 7.116 3.332 0.817 1.00 0.00 C ATOM 2191 H ALA A 137 8.196 5.577 0.022 1.00 0.00 H ATOM 2192 HA ALA A 137 9.035 2.712 0.091 1.00 0.00 H ATOM 2193 1HB ALA A 137 7.429 2.769 1.685 1.00 0.00 H ATOM 2194 2HB ALA A 137 6.284 2.830 0.345 1.00 0.00 H ATOM 2195 3HB ALA A 137 6.814 4.324 1.120 1.00 0.00 H ATOM 2196 N ILE A 138 8.521 2.427 -2.363 1.00 0.00 N ATOM 2197 CA ILE A 138 8.067 2.118 -3.752 1.00 0.00 C ATOM 2198 C ILE A 138 7.327 0.792 -3.738 1.00 0.00 C ATOM 2199 O ILE A 138 7.641 -0.081 -2.967 1.00 0.00 O ATOM 2200 CB ILE A 138 9.317 2.002 -4.621 1.00 0.00 C ATOM 2201 CG1 ILE A 138 10.317 1.057 -3.975 1.00 0.00 C ATOM 2202 CG2 ILE A 138 9.950 3.375 -4.802 1.00 0.00 C ATOM 2203 CD1 ILE A 138 11.499 0.836 -4.924 1.00 0.00 C ATOM 2204 H ILE A 138 9.349 2.039 -2.013 1.00 0.00 H ATOM 2205 HA ILE A 138 7.428 2.903 -4.122 1.00 0.00 H ATOM 2206 HB ILE A 138 9.035 1.606 -5.581 1.00 0.00 H ATOM 2207 1HG1 ILE A 138 10.672 1.482 -3.051 1.00 0.00 H ATOM 2208 2HG1 ILE A 138 9.832 0.114 -3.784 1.00 0.00 H ATOM 2209 1HG2 ILE A 138 10.764 3.487 -4.104 1.00 0.00 H ATOM 2210 2HG2 ILE A 138 9.208 4.134 -4.617 1.00 0.00 H ATOM 2211 3HG2 ILE A 138 10.323 3.471 -5.811 1.00 0.00 H ATOM 2212 1HD1 ILE A 138 12.026 1.768 -5.066 1.00 0.00 H ATOM 2213 2HD1 ILE A 138 11.134 0.481 -5.877 1.00 0.00 H ATOM 2214 3HD1 ILE A 138 12.170 0.104 -4.502 1.00 0.00 H ATOM 2215 N VAL A 139 6.352 0.631 -4.577 1.00 0.00 N ATOM 2216 CA VAL A 139 5.594 -0.649 -4.591 1.00 0.00 C ATOM 2217 C VAL A 139 6.127 -1.575 -5.683 1.00 0.00 C ATOM 2218 O VAL A 139 6.294 -1.181 -6.820 1.00 0.00 O ATOM 2219 CB VAL A 139 4.150 -0.246 -4.888 1.00 0.00 C ATOM 2220 CG1 VAL A 139 3.253 -1.481 -4.833 1.00 0.00 C ATOM 2221 CG2 VAL A 139 3.680 0.770 -3.844 1.00 0.00 C ATOM 2222 H VAL A 139 6.116 1.350 -5.193 1.00 0.00 H ATOM 2223 HA VAL A 139 5.651 -1.130 -3.628 1.00 0.00 H ATOM 2224 HB VAL A 139 4.095 0.195 -5.874 1.00 0.00 H ATOM 2225 1HG1 VAL A 139 3.856 -2.369 -4.948 1.00 0.00 H ATOM 2226 2HG1 VAL A 139 2.526 -1.434 -5.630 1.00 0.00 H ATOM 2227 3HG1 VAL A 139 2.743 -1.515 -3.882 1.00 0.00 H ATOM 2228 1HG2 VAL A 139 4.534 1.294 -3.441 1.00 0.00 H ATOM 2229 2HG2 VAL A 139 3.165 0.255 -3.047 1.00 0.00 H ATOM 2230 3HG2 VAL A 139 3.010 1.479 -4.307 1.00 0.00 H ATOM 2231 N ARG A 140 6.391 -2.807 -5.346 1.00 0.00 N ATOM 2232 CA ARG A 140 6.909 -3.762 -6.364 1.00 0.00 C ATOM 2233 C ARG A 140 5.798 -4.723 -6.794 1.00 0.00 C ATOM 2234 O ARG A 140 5.798 -5.228 -7.898 1.00 0.00 O ATOM 2235 CB ARG A 140 8.038 -4.516 -5.664 1.00 0.00 C ATOM 2236 CG ARG A 140 9.322 -4.388 -6.485 1.00 0.00 C ATOM 2237 CD ARG A 140 10.274 -5.533 -6.130 1.00 0.00 C ATOM 2238 NE ARG A 140 10.769 -5.209 -4.765 1.00 0.00 N ATOM 2239 CZ ARG A 140 11.556 -6.040 -4.140 1.00 0.00 C ATOM 2240 NH1 ARG A 140 11.438 -7.326 -4.338 1.00 0.00 N ATOM 2241 NH2 ARG A 140 12.459 -5.588 -3.314 1.00 0.00 N ATOM 2242 H ARG A 140 6.246 -3.105 -4.424 1.00 0.00 H ATOM 2243 HA ARG A 140 7.297 -3.228 -7.217 1.00 0.00 H ATOM 2244 1HB ARG A 140 8.195 -4.098 -4.680 1.00 0.00 H ATOM 2245 2HB ARG A 140 7.774 -5.559 -5.573 1.00 0.00 H ATOM 2246 1HG ARG A 140 9.083 -4.428 -7.537 1.00 0.00 H ATOM 2247 2HG ARG A 140 9.798 -3.446 -6.258 1.00 0.00 H ATOM 2248 1HD ARG A 140 9.742 -6.474 -6.127 1.00 0.00 H ATOM 2249 2HD ARG A 140 11.099 -5.566 -6.825 1.00 0.00 H ATOM 2250 HE ARG A 140 10.503 -4.369 -4.334 1.00 0.00 H ATOM 2251 1HH1 ARG A 140 10.743 -7.673 -4.967 1.00 0.00 H ATOM 2252 2HH1 ARG A 140 12.042 -7.961 -3.860 1.00 0.00 H ATOM 2253 1HH2 ARG A 140 12.547 -4.605 -3.158 1.00 0.00 H ATOM 2254 2HH2 ARG A 140 13.065 -6.226 -2.838 1.00 0.00 H ATOM 2255 N GLU A 141 4.846 -4.978 -5.933 1.00 0.00 N ATOM 2256 CA GLU A 141 3.739 -5.899 -6.308 1.00 0.00 C ATOM 2257 C GLU A 141 2.394 -5.232 -6.026 1.00 0.00 C ATOM 2258 O GLU A 141 2.329 -4.170 -5.439 1.00 0.00 O ATOM 2259 CB GLU A 141 3.928 -7.131 -5.423 1.00 0.00 C ATOM 2260 CG GLU A 141 5.053 -7.995 -5.995 1.00 0.00 C ATOM 2261 CD GLU A 141 4.627 -9.463 -5.983 1.00 0.00 C ATOM 2262 OE1 GLU A 141 3.567 -9.748 -5.450 1.00 0.00 O ATOM 2263 OE2 GLU A 141 5.366 -10.278 -6.508 1.00 0.00 O ATOM 2264 H GLU A 141 4.854 -4.559 -5.045 1.00 0.00 H ATOM 2265 HA GLU A 141 3.813 -6.175 -7.347 1.00 0.00 H ATOM 2266 1HB GLU A 141 4.183 -6.819 -4.421 1.00 0.00 H ATOM 2267 2HB GLU A 141 3.012 -7.703 -5.403 1.00 0.00 H ATOM 2268 1HG GLU A 141 5.259 -7.686 -7.011 1.00 0.00 H ATOM 2269 2HG GLU A 141 5.941 -7.874 -5.394 1.00 0.00 H ATOM 2270 N CYS A 142 1.322 -5.841 -6.439 1.00 0.00 N ATOM 2271 CA CYS A 142 -0.014 -5.233 -6.194 1.00 0.00 C ATOM 2272 C CYS A 142 -1.116 -6.280 -6.363 1.00 0.00 C ATOM 2273 O CYS A 142 -1.606 -6.514 -7.449 1.00 0.00 O ATOM 2274 CB CYS A 142 -0.152 -4.128 -7.245 1.00 0.00 C ATOM 2275 SG CYS A 142 0.355 -4.759 -8.865 1.00 0.00 S ATOM 2276 H CYS A 142 1.396 -6.696 -6.913 1.00 0.00 H ATOM 2277 HA CYS A 142 -0.054 -4.804 -5.205 1.00 0.00 H ATOM 2278 1HB CYS A 142 -1.180 -3.803 -7.292 1.00 0.00 H ATOM 2279 2HB CYS A 142 0.477 -3.294 -6.971 1.00 0.00 H ATOM 2280 HG CYS A 142 1.234 -4.423 -9.054 1.00 0.00 H ATOM 2281 N GLU A 143 -1.511 -6.907 -5.291 1.00 0.00 N ATOM 2282 CA GLU A 143 -2.586 -7.935 -5.379 1.00 0.00 C ATOM 2283 C GLU A 143 -3.726 -7.567 -4.427 1.00 0.00 C ATOM 2284 O GLU A 143 -3.554 -7.566 -3.224 1.00 0.00 O ATOM 2285 CB GLU A 143 -1.923 -9.241 -4.943 1.00 0.00 C ATOM 2286 CG GLU A 143 -0.596 -9.413 -5.684 1.00 0.00 C ATOM 2287 CD GLU A 143 -0.868 -9.615 -7.175 1.00 0.00 C ATOM 2288 OE1 GLU A 143 -0.076 -9.140 -7.972 1.00 0.00 O ATOM 2289 OE2 GLU A 143 -1.865 -10.241 -7.494 1.00 0.00 O ATOM 2290 H GLU A 143 -1.103 -6.698 -4.425 1.00 0.00 H ATOM 2291 HA GLU A 143 -2.946 -8.021 -6.393 1.00 0.00 H ATOM 2292 1HB GLU A 143 -1.743 -9.214 -3.879 1.00 0.00 H ATOM 2293 2HB GLU A 143 -2.573 -10.070 -5.178 1.00 0.00 H ATOM 2294 1HG GLU A 143 0.012 -8.531 -5.544 1.00 0.00 H ATOM 2295 2HG GLU A 143 -0.075 -10.274 -5.295 1.00 0.00 H ATOM 2296 N PRO A 144 -4.857 -7.256 -4.999 1.00 0.00 N ATOM 2297 CA PRO A 144 -6.037 -6.870 -4.191 1.00 0.00 C ATOM 2298 C PRO A 144 -6.562 -8.065 -3.392 1.00 0.00 C ATOM 2299 O PRO A 144 -6.548 -9.189 -3.851 1.00 0.00 O ATOM 2300 CB PRO A 144 -7.052 -6.408 -5.232 1.00 0.00 C ATOM 2301 CG PRO A 144 -6.645 -7.096 -6.493 1.00 0.00 C ATOM 2302 CD PRO A 144 -5.146 -7.237 -6.438 1.00 0.00 C ATOM 2303 HA PRO A 144 -5.793 -6.056 -3.532 1.00 0.00 H ATOM 2304 1HB PRO A 144 -8.051 -6.707 -4.941 1.00 0.00 H ATOM 2305 2HB PRO A 144 -6.999 -5.340 -5.357 1.00 0.00 H ATOM 2306 1HG PRO A 144 -7.110 -8.070 -6.549 1.00 0.00 H ATOM 2307 2HG PRO A 144 -6.924 -6.499 -7.347 1.00 0.00 H ATOM 2308 1HD PRO A 144 -4.834 -8.160 -6.906 1.00 0.00 H ATOM 2309 2HD PRO A 144 -4.666 -6.389 -6.902 1.00 0.00 H ATOM 2310 N VAL A 145 -7.018 -7.821 -2.196 1.00 0.00 N ATOM 2311 CA VAL A 145 -7.542 -8.929 -1.348 1.00 0.00 C ATOM 2312 C VAL A 145 -8.889 -8.526 -0.740 1.00 0.00 C ATOM 2313 O VAL A 145 -8.960 -8.116 0.402 1.00 0.00 O ATOM 2314 CB VAL A 145 -6.489 -9.116 -0.256 1.00 0.00 C ATOM 2315 CG1 VAL A 145 -7.076 -9.931 0.894 1.00 0.00 C ATOM 2316 CG2 VAL A 145 -5.280 -9.852 -0.835 1.00 0.00 C ATOM 2317 H VAL A 145 -7.013 -6.903 -1.852 1.00 0.00 H ATOM 2318 HA VAL A 145 -7.642 -9.833 -1.927 1.00 0.00 H ATOM 2319 HB VAL A 145 -6.179 -8.148 0.112 1.00 0.00 H ATOM 2320 1HG1 VAL A 145 -7.890 -10.540 0.527 1.00 0.00 H ATOM 2321 2HG1 VAL A 145 -7.443 -9.263 1.659 1.00 0.00 H ATOM 2322 3HG1 VAL A 145 -6.311 -10.568 1.310 1.00 0.00 H ATOM 2323 1HG2 VAL A 145 -5.110 -9.526 -1.851 1.00 0.00 H ATOM 2324 2HG2 VAL A 145 -5.468 -10.916 -0.826 1.00 0.00 H ATOM 2325 3HG2 VAL A 145 -4.407 -9.636 -0.237 1.00 0.00 H ATOM 2326 N PRO A 146 -9.913 -8.649 -1.539 1.00 0.00 N ATOM 2327 CA PRO A 146 -11.282 -8.285 -1.098 1.00 0.00 C ATOM 2328 C PRO A 146 -11.852 -9.348 -0.150 1.00 0.00 C ATOM 2329 O PRO A 146 -11.646 -9.299 1.045 1.00 0.00 O ATOM 2330 CB PRO A 146 -12.075 -8.233 -2.401 1.00 0.00 C ATOM 2331 CG PRO A 146 -11.335 -9.128 -3.345 1.00 0.00 C ATOM 2332 CD PRO A 146 -9.888 -9.134 -2.921 1.00 0.00 C ATOM 2333 HA PRO A 146 -11.284 -7.315 -0.626 1.00 0.00 H ATOM 2334 1HB PRO A 146 -13.080 -8.599 -2.242 1.00 0.00 H ATOM 2335 2HB PRO A 146 -12.096 -7.227 -2.787 1.00 0.00 H ATOM 2336 1HG PRO A 146 -11.739 -10.129 -3.295 1.00 0.00 H ATOM 2337 2HG PRO A 146 -11.415 -8.747 -4.351 1.00 0.00 H ATOM 2338 1HD PRO A 146 -9.486 -10.137 -2.964 1.00 0.00 H ATOM 2339 2HD PRO A 146 -9.309 -8.466 -3.538 1.00 0.00 H ATOM 2340 N HIS A 147 -12.574 -10.305 -0.672 1.00 0.00 N ATOM 2341 CA HIS A 147 -13.159 -11.358 0.205 1.00 0.00 C ATOM 2342 C HIS A 147 -13.621 -12.555 -0.632 1.00 0.00 C ATOM 2343 O HIS A 147 -14.634 -13.164 -0.355 1.00 0.00 O ATOM 2344 CB HIS A 147 -14.353 -10.685 0.882 1.00 0.00 C ATOM 2345 CG HIS A 147 -14.307 -10.957 2.359 1.00 0.00 C ATOM 2346 ND1 HIS A 147 -15.409 -10.768 3.179 1.00 0.00 N ATOM 2347 CD2 HIS A 147 -13.301 -11.400 3.178 1.00 0.00 C ATOM 2348 CE1 HIS A 147 -15.041 -11.093 4.431 1.00 0.00 C ATOM 2349 NE2 HIS A 147 -13.765 -11.486 4.487 1.00 0.00 N ATOM 2350 H HIS A 147 -12.737 -10.328 -1.637 1.00 0.00 H ATOM 2351 HA HIS A 147 -12.443 -11.671 0.949 1.00 0.00 H ATOM 2352 1HB HIS A 147 -14.309 -9.620 0.712 1.00 0.00 H ATOM 2353 2HB HIS A 147 -15.270 -11.078 0.472 1.00 0.00 H ATOM 2354 HD1 HIS A 147 -16.293 -10.454 2.898 1.00 0.00 H ATOM 2355 HD2 HIS A 147 -12.300 -11.649 2.857 1.00 0.00 H ATOM 2356 HE1 HIS A 147 -15.698 -11.043 5.286 1.00 0.00 H ATOM 2357 N SER A 148 -12.884 -12.896 -1.652 1.00 0.00 N ATOM 2358 CA SER A 148 -13.281 -14.056 -2.503 1.00 0.00 C ATOM 2359 C SER A 148 -12.037 -14.811 -2.976 1.00 0.00 C ATOM 2360 O SER A 148 -12.022 -16.023 -3.042 1.00 0.00 O ATOM 2361 CB SER A 148 -14.023 -13.445 -3.691 1.00 0.00 C ATOM 2362 OG SER A 148 -14.756 -12.308 -3.255 1.00 0.00 O ATOM 2363 H SER A 148 -12.069 -12.393 -1.859 1.00 0.00 H ATOM 2364 HA SER A 148 -13.938 -14.714 -1.959 1.00 0.00 H ATOM 2365 1HB SER A 148 -13.313 -13.142 -4.444 1.00 0.00 H ATOM 2366 2HB SER A 148 -14.695 -14.181 -4.111 1.00 0.00 H ATOM 2367 HG SER A 148 -14.962 -11.774 -4.026 1.00 0.00 H ATOM 2368 N GLN A 149 -10.992 -14.101 -3.304 1.00 0.00 N ATOM 2369 CA GLN A 149 -9.745 -14.771 -3.772 1.00 0.00 C ATOM 2370 C GLN A 149 -8.709 -14.811 -2.644 1.00 0.00 C ATOM 2371 O GLN A 149 -7.616 -15.317 -2.809 1.00 0.00 O ATOM 2372 CB GLN A 149 -9.245 -13.907 -4.930 1.00 0.00 C ATOM 2373 CG GLN A 149 -10.385 -13.677 -5.924 1.00 0.00 C ATOM 2374 CD GLN A 149 -9.836 -13.726 -7.351 1.00 0.00 C ATOM 2375 OE1 GLN A 149 -8.941 -12.982 -7.696 1.00 0.00 O ATOM 2376 NE2 GLN A 149 -10.339 -14.579 -8.201 1.00 0.00 N ATOM 2377 H GLN A 149 -11.027 -13.123 -3.241 1.00 0.00 H ATOM 2378 HA GLN A 149 -9.962 -15.769 -4.122 1.00 0.00 H ATOM 2379 1HB GLN A 149 -8.902 -12.957 -4.547 1.00 0.00 H ATOM 2380 2HB GLN A 149 -8.430 -14.410 -5.429 1.00 0.00 H ATOM 2381 1HG GLN A 149 -11.133 -14.447 -5.798 1.00 0.00 H ATOM 2382 2HG GLN A 149 -10.829 -12.710 -5.745 1.00 0.00 H ATOM 2383 1HE2 GLN A 149 -11.062 -15.179 -7.923 1.00 0.00 H ATOM 2384 2HE2 GLN A 149 -9.994 -14.619 -9.117 1.00 0.00 H ATOM 2385 N ILE A 150 -9.047 -14.284 -1.499 1.00 0.00 N ATOM 2386 CA ILE A 150 -8.092 -14.292 -0.357 1.00 0.00 C ATOM 2387 C ILE A 150 -7.514 -15.694 -0.160 1.00 0.00 C ATOM 2388 O ILE A 150 -6.328 -15.867 0.047 1.00 0.00 O ATOM 2389 CB ILE A 150 -8.928 -13.884 0.856 1.00 0.00 C ATOM 2390 CG1 ILE A 150 -8.117 -14.119 2.126 1.00 0.00 C ATOM 2391 CG2 ILE A 150 -10.211 -14.720 0.918 1.00 0.00 C ATOM 2392 CD1 ILE A 150 -8.124 -12.854 2.984 1.00 0.00 C ATOM 2393 H ILE A 150 -9.932 -13.885 -1.385 1.00 0.00 H ATOM 2394 HA ILE A 150 -7.301 -13.577 -0.518 1.00 0.00 H ATOM 2395 HB ILE A 150 -9.185 -12.840 0.779 1.00 0.00 H ATOM 2396 1HG1 ILE A 150 -8.552 -14.936 2.681 1.00 0.00 H ATOM 2397 2HG1 ILE A 150 -7.102 -14.366 1.858 1.00 0.00 H ATOM 2398 1HG2 ILE A 150 -10.065 -15.551 1.592 1.00 0.00 H ATOM 2399 2HG2 ILE A 150 -10.449 -15.096 -0.065 1.00 0.00 H ATOM 2400 3HG2 ILE A 150 -11.024 -14.106 1.275 1.00 0.00 H ATOM 2401 1HD1 ILE A 150 -7.485 -12.998 3.843 1.00 0.00 H ATOM 2402 2HD1 ILE A 150 -9.131 -12.651 3.316 1.00 0.00 H ATOM 2403 3HD1 ILE A 150 -7.762 -12.020 2.401 1.00 0.00 H ATOM 2404 N SER A 151 -8.345 -16.696 -0.222 1.00 0.00 N ATOM 2405 CA SER A 151 -7.853 -18.094 -0.039 1.00 0.00 C ATOM 2406 C SER A 151 -6.902 -18.487 -1.174 1.00 0.00 C ATOM 2407 O SER A 151 -6.292 -19.538 -1.147 1.00 0.00 O ATOM 2408 CB SER A 151 -9.110 -18.961 -0.073 1.00 0.00 C ATOM 2409 OG SER A 151 -10.020 -18.507 0.920 1.00 0.00 O ATOM 2410 H SER A 151 -9.296 -16.529 -0.389 1.00 0.00 H ATOM 2411 HA SER A 151 -7.363 -18.197 0.916 1.00 0.00 H ATOM 2412 1HB SER A 151 -9.576 -18.885 -1.041 1.00 0.00 H ATOM 2413 2HB SER A 151 -8.839 -19.991 0.116 1.00 0.00 H ATOM 2414 HG SER A 151 -10.550 -17.805 0.537 1.00 0.00 H ATOM 2415 N SER A 152 -6.757 -17.648 -2.164 1.00 0.00 N ATOM 2416 CA SER A 152 -5.833 -17.973 -3.288 1.00 0.00 C ATOM 2417 C SER A 152 -4.652 -17.007 -3.251 1.00 0.00 C ATOM 2418 O SER A 152 -3.622 -17.229 -3.858 1.00 0.00 O ATOM 2419 CB SER A 152 -6.660 -17.766 -4.555 1.00 0.00 C ATOM 2420 OG SER A 152 -7.477 -18.909 -4.775 1.00 0.00 O ATOM 2421 H SER A 152 -7.245 -16.797 -2.165 1.00 0.00 H ATOM 2422 HA SER A 152 -5.495 -18.995 -3.222 1.00 0.00 H ATOM 2423 1HB SER A 152 -7.288 -16.897 -4.441 1.00 0.00 H ATOM 2424 2HB SER A 152 -5.996 -17.616 -5.396 1.00 0.00 H ATOM 2425 HG SER A 152 -7.223 -19.297 -5.615 1.00 0.00 H ATOM 2426 N ILE A 153 -4.807 -15.935 -2.531 1.00 0.00 N ATOM 2427 CA ILE A 153 -3.721 -14.928 -2.418 1.00 0.00 C ATOM 2428 C ILE A 153 -3.129 -14.977 -1.009 1.00 0.00 C ATOM 2429 O ILE A 153 -1.967 -14.694 -0.796 1.00 0.00 O ATOM 2430 CB ILE A 153 -4.433 -13.604 -2.663 1.00 0.00 C ATOM 2431 CG1 ILE A 153 -5.102 -13.648 -4.035 1.00 0.00 C ATOM 2432 CG2 ILE A 153 -3.423 -12.457 -2.619 1.00 0.00 C ATOM 2433 CD1 ILE A 153 -5.876 -12.351 -4.270 1.00 0.00 C ATOM 2434 H ILE A 153 -5.650 -15.790 -2.055 1.00 0.00 H ATOM 2435 HA ILE A 153 -2.962 -15.092 -3.165 1.00 0.00 H ATOM 2436 HB ILE A 153 -5.188 -13.461 -1.901 1.00 0.00 H ATOM 2437 1HG1 ILE A 153 -4.348 -13.765 -4.800 1.00 0.00 H ATOM 2438 2HG1 ILE A 153 -5.785 -14.484 -4.070 1.00 0.00 H ATOM 2439 1HG2 ILE A 153 -3.604 -11.851 -1.744 1.00 0.00 H ATOM 2440 2HG2 ILE A 153 -3.528 -11.849 -3.506 1.00 0.00 H ATOM 2441 3HG2 ILE A 153 -2.422 -12.860 -2.577 1.00 0.00 H ATOM 2442 1HD1 ILE A 153 -6.360 -12.391 -5.234 1.00 0.00 H ATOM 2443 2HD1 ILE A 153 -5.194 -11.515 -4.243 1.00 0.00 H ATOM 2444 3HD1 ILE A 153 -6.623 -12.232 -3.498 1.00 0.00 H ATOM 2445 N ALA A 154 -3.931 -15.348 -0.050 1.00 0.00 N ATOM 2446 CA ALA A 154 -3.439 -15.436 1.357 1.00 0.00 C ATOM 2447 C ALA A 154 -3.920 -16.746 1.991 1.00 0.00 C ATOM 2448 O ALA A 154 -4.874 -17.346 1.538 1.00 0.00 O ATOM 2449 CB ALA A 154 -4.055 -14.232 2.071 1.00 0.00 C ATOM 2450 H ALA A 154 -4.862 -15.577 -0.259 1.00 0.00 H ATOM 2451 HA ALA A 154 -2.362 -15.375 1.387 1.00 0.00 H ATOM 2452 1HB ALA A 154 -5.117 -14.205 1.878 1.00 0.00 H ATOM 2453 2HB ALA A 154 -3.599 -13.324 1.706 1.00 0.00 H ATOM 2454 3HB ALA A 154 -3.886 -14.319 3.134 1.00 0.00 H ATOM 2455 N SER A 155 -3.271 -17.198 3.029 1.00 0.00 N ATOM 2456 CA SER A 155 -3.709 -18.473 3.672 1.00 0.00 C ATOM 2457 C SER A 155 -2.917 -18.741 4.957 1.00 0.00 C ATOM 2458 O SER A 155 -3.485 -18.817 6.028 1.00 0.00 O ATOM 2459 CB SER A 155 -3.426 -19.561 2.636 1.00 0.00 C ATOM 2460 OG SER A 155 -2.670 -19.014 1.563 1.00 0.00 O ATOM 2461 H SER A 155 -2.502 -16.705 3.385 1.00 0.00 H ATOM 2462 HA SER A 155 -4.766 -18.439 3.885 1.00 0.00 H ATOM 2463 1HB SER A 155 -2.864 -20.359 3.093 1.00 0.00 H ATOM 2464 2HB SER A 155 -4.363 -19.954 2.265 1.00 0.00 H ATOM 2465 HG SER A 155 -3.259 -18.899 0.812 1.00 0.00 H ATOM 2466 N PRO A 156 -1.630 -18.885 4.806 1.00 0.00 N ATOM 2467 CA PRO A 156 -0.754 -19.159 5.973 1.00 0.00 C ATOM 2468 C PRO A 156 -0.658 -17.931 6.883 1.00 0.00 C ATOM 2469 O PRO A 156 0.082 -17.005 6.618 1.00 0.00 O ATOM 2470 CB PRO A 156 0.599 -19.481 5.338 1.00 0.00 C ATOM 2471 CG PRO A 156 0.567 -18.806 4.004 1.00 0.00 C ATOM 2472 CD PRO A 156 -0.871 -18.804 3.553 1.00 0.00 C ATOM 2473 HA PRO A 156 -1.113 -20.014 6.524 1.00 0.00 H ATOM 2474 1HB PRO A 156 1.401 -19.084 5.946 1.00 0.00 H ATOM 2475 2HB PRO A 156 0.712 -20.546 5.211 1.00 0.00 H ATOM 2476 1HG PRO A 156 0.932 -17.792 4.095 1.00 0.00 H ATOM 2477 2HG PRO A 156 1.170 -19.356 3.297 1.00 0.00 H ATOM 2478 1HD PRO A 156 -1.100 -17.887 3.024 1.00 0.00 H ATOM 2479 2HD PRO A 156 -1.079 -19.663 2.935 1.00 0.00 H ATOM 2480 N SER A 157 -1.400 -17.922 7.960 1.00 0.00 N ATOM 2481 CA SER A 157 -1.355 -16.759 8.899 1.00 0.00 C ATOM 2482 C SER A 157 -2.011 -15.528 8.268 1.00 0.00 C ATOM 2483 O SER A 157 -2.894 -14.921 8.843 1.00 0.00 O ATOM 2484 CB SER A 157 0.131 -16.500 9.149 1.00 0.00 C ATOM 2485 OG SER A 157 0.298 -15.924 10.437 1.00 0.00 O ATOM 2486 H SER A 157 -1.987 -18.683 8.154 1.00 0.00 H ATOM 2487 HA SER A 157 -1.843 -17.009 9.827 1.00 0.00 H ATOM 2488 1HB SER A 157 0.674 -17.430 9.101 1.00 0.00 H ATOM 2489 2HB SER A 157 0.509 -15.826 8.390 1.00 0.00 H ATOM 2490 HG SER A 157 0.829 -16.525 10.962 1.00 0.00 H ATOM 2491 N GLN A 158 -1.584 -15.150 7.095 1.00 0.00 N ATOM 2492 CA GLN A 158 -2.178 -13.957 6.432 1.00 0.00 C ATOM 2493 C GLN A 158 -3.705 -14.081 6.380 1.00 0.00 C ATOM 2494 O GLN A 158 -4.412 -13.097 6.295 1.00 0.00 O ATOM 2495 CB GLN A 158 -1.586 -13.958 5.022 1.00 0.00 C ATOM 2496 CG GLN A 158 -0.546 -12.839 4.903 1.00 0.00 C ATOM 2497 CD GLN A 158 0.859 -13.443 4.840 1.00 0.00 C ATOM 2498 OE1 GLN A 158 1.426 -13.580 3.773 1.00 0.00 O ATOM 2499 NE2 GLN A 158 1.453 -13.805 5.944 1.00 0.00 N ATOM 2500 H GLN A 158 -0.868 -15.648 6.651 1.00 0.00 H ATOM 2501 HA GLN A 158 -1.891 -13.056 6.951 1.00 0.00 H ATOM 2502 1HB GLN A 158 -1.113 -14.912 4.831 1.00 0.00 H ATOM 2503 2HB GLN A 158 -2.371 -13.795 4.299 1.00 0.00 H ATOM 2504 1HG GLN A 158 -0.734 -12.269 4.005 1.00 0.00 H ATOM 2505 2HG GLN A 158 -0.618 -12.191 5.763 1.00 0.00 H ATOM 2506 1HE2 GLN A 158 1.001 -13.691 6.805 1.00 0.00 H ATOM 2507 2HE2 GLN A 158 2.354 -14.192 5.912 1.00 0.00 H ATOM 2508 N CYS A 159 -4.221 -15.280 6.433 1.00 0.00 N ATOM 2509 CA CYS A 159 -5.702 -15.452 6.388 1.00 0.00 C ATOM 2510 C CYS A 159 -6.329 -14.949 7.691 1.00 0.00 C ATOM 2511 O CYS A 159 -7.205 -14.106 7.684 1.00 0.00 O ATOM 2512 CB CYS A 159 -5.920 -16.958 6.234 1.00 0.00 C ATOM 2513 SG CYS A 159 -7.665 -17.285 5.881 1.00 0.00 S ATOM 2514 H CYS A 159 -3.637 -16.064 6.504 1.00 0.00 H ATOM 2515 HA CYS A 159 -6.117 -14.928 5.540 1.00 0.00 H ATOM 2516 1HB CYS A 159 -5.312 -17.329 5.420 1.00 0.00 H ATOM 2517 2HB CYS A 159 -5.637 -17.458 7.149 1.00 0.00 H ATOM 2518 HG CYS A 159 -8.155 -16.475 6.034 1.00 0.00 H ATOM 2519 N GLU A 160 -5.882 -15.453 8.809 1.00 0.00 N ATOM 2520 CA GLU A 160 -6.451 -14.997 10.110 1.00 0.00 C ATOM 2521 C GLU A 160 -6.078 -13.530 10.352 1.00 0.00 C ATOM 2522 O GLU A 160 -6.877 -12.743 10.818 1.00 0.00 O ATOM 2523 CB GLU A 160 -5.825 -15.928 11.163 1.00 0.00 C ATOM 2524 CG GLU A 160 -4.558 -15.306 11.764 1.00 0.00 C ATOM 2525 CD GLU A 160 -3.907 -16.305 12.723 1.00 0.00 C ATOM 2526 OE1 GLU A 160 -3.227 -17.198 12.245 1.00 0.00 O ATOM 2527 OE2 GLU A 160 -4.099 -16.160 13.918 1.00 0.00 O ATOM 2528 H GLU A 160 -5.173 -16.128 8.793 1.00 0.00 H ATOM 2529 HA GLU A 160 -7.523 -15.114 10.109 1.00 0.00 H ATOM 2530 1HB GLU A 160 -6.541 -16.106 11.951 1.00 0.00 H ATOM 2531 2HB GLU A 160 -5.569 -16.868 10.696 1.00 0.00 H ATOM 2532 1HG GLU A 160 -3.864 -15.065 10.971 1.00 0.00 H ATOM 2533 2HG GLU A 160 -4.817 -14.407 12.304 1.00 0.00 H ATOM 2534 N HIS A 161 -4.869 -13.161 10.031 1.00 0.00 N ATOM 2535 CA HIS A 161 -4.443 -11.745 10.235 1.00 0.00 C ATOM 2536 C HIS A 161 -5.404 -10.807 9.502 1.00 0.00 C ATOM 2537 O HIS A 161 -5.756 -9.751 9.992 1.00 0.00 O ATOM 2538 CB HIS A 161 -3.041 -11.659 9.630 1.00 0.00 C ATOM 2539 CG HIS A 161 -2.255 -10.582 10.330 1.00 0.00 C ATOM 2540 ND1 HIS A 161 -1.273 -10.875 11.263 1.00 0.00 N ATOM 2541 CD2 HIS A 161 -2.289 -9.212 10.239 1.00 0.00 C ATOM 2542 CE1 HIS A 161 -0.760 -9.707 11.693 1.00 0.00 C ATOM 2543 NE2 HIS A 161 -1.343 -8.661 11.100 1.00 0.00 N ATOM 2544 H HIS A 161 -4.244 -13.813 9.652 1.00 0.00 H ATOM 2545 HA HIS A 161 -4.410 -11.507 11.287 1.00 0.00 H ATOM 2546 1HB HIS A 161 -2.538 -12.607 9.753 1.00 0.00 H ATOM 2547 2HB HIS A 161 -3.115 -11.424 8.579 1.00 0.00 H ATOM 2548 HD1 HIS A 161 -1.004 -11.769 11.559 1.00 0.00 H ATOM 2549 HD2 HIS A 161 -2.948 -8.646 9.597 1.00 0.00 H ATOM 2550 HE1 HIS A 161 0.029 -9.626 12.426 1.00 0.00 H ATOM 2551 N LEU A 162 -5.836 -11.188 8.332 1.00 0.00 N ATOM 2552 CA LEU A 162 -6.780 -10.330 7.566 1.00 0.00 C ATOM 2553 C LEU A 162 -8.169 -10.384 8.206 1.00 0.00 C ATOM 2554 O LEU A 162 -8.825 -9.377 8.381 1.00 0.00 O ATOM 2555 CB LEU A 162 -6.809 -10.941 6.166 1.00 0.00 C ATOM 2556 CG LEU A 162 -6.189 -9.964 5.168 1.00 0.00 C ATOM 2557 CD1 LEU A 162 -5.275 -10.728 4.207 1.00 0.00 C ATOM 2558 CD2 LEU A 162 -7.303 -9.281 4.375 1.00 0.00 C ATOM 2559 H LEU A 162 -5.544 -12.046 7.958 1.00 0.00 H ATOM 2560 HA LEU A 162 -6.420 -9.314 7.520 1.00 0.00 H ATOM 2561 1HB LEU A 162 -6.247 -11.863 6.165 1.00 0.00 H ATOM 2562 2HB LEU A 162 -7.830 -11.142 5.883 1.00 0.00 H ATOM 2563 HG LEU A 162 -5.614 -9.221 5.700 1.00 0.00 H ATOM 2564 1HD1 LEU A 162 -4.721 -10.025 3.603 1.00 0.00 H ATOM 2565 2HD1 LEU A 162 -5.872 -11.361 3.568 1.00 0.00 H ATOM 2566 3HD1 LEU A 162 -4.585 -11.336 4.775 1.00 0.00 H ATOM 2567 1HD2 LEU A 162 -7.916 -10.031 3.897 1.00 0.00 H ATOM 2568 2HD2 LEU A 162 -6.867 -8.639 3.625 1.00 0.00 H ATOM 2569 3HD2 LEU A 162 -7.912 -8.693 5.046 1.00 0.00 H ATOM 2570 N ARG A 163 -8.616 -11.558 8.562 1.00 0.00 N ATOM 2571 CA ARG A 163 -9.959 -11.687 9.196 1.00 0.00 C ATOM 2572 C ARG A 163 -10.049 -10.789 10.432 1.00 0.00 C ATOM 2573 O ARG A 163 -11.037 -10.114 10.653 1.00 0.00 O ATOM 2574 CB ARG A 163 -10.062 -13.160 9.598 1.00 0.00 C ATOM 2575 CG ARG A 163 -10.385 -14.006 8.366 1.00 0.00 C ATOM 2576 CD ARG A 163 -11.767 -13.621 7.834 1.00 0.00 C ATOM 2577 NE ARG A 163 -12.196 -14.780 7.003 1.00 0.00 N ATOM 2578 CZ ARG A 163 -12.662 -14.584 5.801 1.00 0.00 C ATOM 2579 NH1 ARG A 163 -13.665 -13.771 5.614 1.00 0.00 N ATOM 2580 NH2 ARG A 163 -12.123 -15.198 4.784 1.00 0.00 N ATOM 2581 H ARG A 163 -8.067 -12.355 8.414 1.00 0.00 H ATOM 2582 HA ARG A 163 -10.737 -11.443 8.490 1.00 0.00 H ATOM 2583 1HB ARG A 163 -9.122 -13.483 10.021 1.00 0.00 H ATOM 2584 2HB ARG A 163 -10.846 -13.280 10.330 1.00 0.00 H ATOM 2585 1HG ARG A 163 -9.641 -13.829 7.603 1.00 0.00 H ATOM 2586 2HG ARG A 163 -10.383 -15.051 8.636 1.00 0.00 H ATOM 2587 1HD ARG A 163 -12.455 -13.468 8.655 1.00 0.00 H ATOM 2588 2HD ARG A 163 -11.702 -12.733 7.225 1.00 0.00 H ATOM 2589 HE ARG A 163 -12.125 -15.691 7.359 1.00 0.00 H ATOM 2590 1HH1 ARG A 163 -14.076 -13.297 6.393 1.00 0.00 H ATOM 2591 2HH1 ARG A 163 -14.025 -13.624 4.693 1.00 0.00 H ATOM 2592 1HH2 ARG A 163 -11.353 -15.819 4.926 1.00 0.00 H ATOM 2593 2HH2 ARG A 163 -12.481 -15.047 3.863 1.00 0.00 H ATOM 2594 N LEU A 164 -9.026 -10.778 11.239 1.00 0.00 N ATOM 2595 CA LEU A 164 -9.038 -9.939 12.459 1.00 0.00 C ATOM 2596 C LEU A 164 -8.968 -8.455 12.092 1.00 0.00 C ATOM 2597 O LEU A 164 -9.464 -7.606 12.805 1.00 0.00 O ATOM 2598 CB LEU A 164 -7.779 -10.373 13.197 1.00 0.00 C ATOM 2599 CG LEU A 164 -8.066 -11.652 13.983 1.00 0.00 C ATOM 2600 CD1 LEU A 164 -6.745 -12.299 14.400 1.00 0.00 C ATOM 2601 CD2 LEU A 164 -8.884 -11.309 15.230 1.00 0.00 C ATOM 2602 H LEU A 164 -8.241 -11.327 11.047 1.00 0.00 H ATOM 2603 HA LEU A 164 -9.909 -10.146 13.058 1.00 0.00 H ATOM 2604 1HB LEU A 164 -6.990 -10.558 12.483 1.00 0.00 H ATOM 2605 2HB LEU A 164 -7.476 -9.599 13.871 1.00 0.00 H ATOM 2606 HG LEU A 164 -8.623 -12.338 13.362 1.00 0.00 H ATOM 2607 1HD1 LEU A 164 -6.160 -11.589 14.965 1.00 0.00 H ATOM 2608 2HD1 LEU A 164 -6.196 -12.596 13.519 1.00 0.00 H ATOM 2609 3HD1 LEU A 164 -6.945 -13.167 15.009 1.00 0.00 H ATOM 2610 1HD2 LEU A 164 -8.916 -10.236 15.353 1.00 0.00 H ATOM 2611 2HD2 LEU A 164 -8.424 -11.758 16.097 1.00 0.00 H ATOM 2612 3HD2 LEU A 164 -9.889 -11.688 15.117 1.00 0.00 H ATOM 2613 N PHE A 165 -8.362 -8.136 10.981 1.00 0.00 N ATOM 2614 CA PHE A 165 -8.268 -6.709 10.567 1.00 0.00 C ATOM 2615 C PHE A 165 -9.666 -6.183 10.224 1.00 0.00 C ATOM 2616 O PHE A 165 -9.962 -5.018 10.395 1.00 0.00 O ATOM 2617 CB PHE A 165 -7.354 -6.725 9.336 1.00 0.00 C ATOM 2618 CG PHE A 165 -7.635 -5.527 8.462 1.00 0.00 C ATOM 2619 CD1 PHE A 165 -8.643 -5.594 7.496 1.00 0.00 C ATOM 2620 CD2 PHE A 165 -6.888 -4.354 8.618 1.00 0.00 C ATOM 2621 CE1 PHE A 165 -8.907 -4.486 6.682 1.00 0.00 C ATOM 2622 CE2 PHE A 165 -7.151 -3.245 7.805 1.00 0.00 C ATOM 2623 CZ PHE A 165 -8.161 -3.310 6.837 1.00 0.00 C ATOM 2624 H PHE A 165 -7.974 -8.834 10.413 1.00 0.00 H ATOM 2625 HA PHE A 165 -7.823 -6.117 11.351 1.00 0.00 H ATOM 2626 1HB PHE A 165 -6.323 -6.699 9.656 1.00 0.00 H ATOM 2627 2HB PHE A 165 -7.530 -7.629 8.771 1.00 0.00 H ATOM 2628 HD1 PHE A 165 -9.217 -6.502 7.380 1.00 0.00 H ATOM 2629 HD2 PHE A 165 -6.111 -4.305 9.364 1.00 0.00 H ATOM 2630 HE1 PHE A 165 -9.685 -4.537 5.936 1.00 0.00 H ATOM 2631 HE2 PHE A 165 -6.575 -2.340 7.925 1.00 0.00 H ATOM 2632 HZ PHE A 165 -8.363 -2.455 6.209 1.00 0.00 H ATOM 2633 N TYR A 166 -10.527 -7.040 9.748 1.00 0.00 N ATOM 2634 CA TYR A 166 -11.906 -6.593 9.404 1.00 0.00 C ATOM 2635 C TYR A 166 -12.701 -6.334 10.685 1.00 0.00 C ATOM 2636 O TYR A 166 -13.433 -5.368 10.790 1.00 0.00 O ATOM 2637 CB TYR A 166 -12.513 -7.752 8.614 1.00 0.00 C ATOM 2638 CG TYR A 166 -11.871 -7.819 7.249 1.00 0.00 C ATOM 2639 CD1 TYR A 166 -11.972 -6.730 6.375 1.00 0.00 C ATOM 2640 CD2 TYR A 166 -11.177 -8.969 6.856 1.00 0.00 C ATOM 2641 CE1 TYR A 166 -11.378 -6.791 5.110 1.00 0.00 C ATOM 2642 CE2 TYR A 166 -10.584 -9.031 5.590 1.00 0.00 C ATOM 2643 CZ TYR A 166 -10.684 -7.942 4.717 1.00 0.00 C ATOM 2644 OH TYR A 166 -10.099 -8.002 3.469 1.00 0.00 O ATOM 2645 H TYR A 166 -10.271 -7.977 9.624 1.00 0.00 H ATOM 2646 HA TYR A 166 -11.873 -5.705 8.793 1.00 0.00 H ATOM 2647 1HB TYR A 166 -12.336 -8.679 9.140 1.00 0.00 H ATOM 2648 2HB TYR A 166 -13.575 -7.596 8.504 1.00 0.00 H ATOM 2649 HD1 TYR A 166 -12.508 -5.842 6.679 1.00 0.00 H ATOM 2650 HD2 TYR A 166 -11.099 -9.809 7.530 1.00 0.00 H ATOM 2651 HE1 TYR A 166 -11.456 -5.951 4.436 1.00 0.00 H ATOM 2652 HE2 TYR A 166 -10.048 -9.918 5.286 1.00 0.00 H ATOM 2653 HH TYR A 166 -10.793 -7.919 2.811 1.00 0.00 H ATOM 2654 N GLN A 167 -12.557 -7.183 11.666 1.00 0.00 N ATOM 2655 CA GLN A 167 -13.298 -6.978 12.944 1.00 0.00 C ATOM 2656 C GLN A 167 -13.006 -5.581 13.499 1.00 0.00 C ATOM 2657 O GLN A 167 -13.903 -4.837 13.842 1.00 0.00 O ATOM 2658 CB GLN A 167 -12.761 -8.050 13.895 1.00 0.00 C ATOM 2659 CG GLN A 167 -12.864 -9.426 13.234 1.00 0.00 C ATOM 2660 CD GLN A 167 -13.694 -10.357 14.120 1.00 0.00 C ATOM 2661 OE1 GLN A 167 -13.950 -10.055 15.268 1.00 0.00 O ATOM 2662 NE2 GLN A 167 -14.130 -11.486 13.630 1.00 0.00 N ATOM 2663 H GLN A 167 -11.956 -7.952 11.564 1.00 0.00 H ATOM 2664 HA GLN A 167 -14.357 -7.113 12.794 1.00 0.00 H ATOM 2665 1HB GLN A 167 -11.726 -7.838 14.126 1.00 0.00 H ATOM 2666 2HB GLN A 167 -13.341 -8.046 14.806 1.00 0.00 H ATOM 2667 1HG GLN A 167 -13.339 -9.328 12.269 1.00 0.00 H ATOM 2668 2HG GLN A 167 -11.873 -9.841 13.108 1.00 0.00 H ATOM 2669 1HE2 GLN A 167 -13.925 -11.729 12.702 1.00 0.00 H ATOM 2670 2HE2 GLN A 167 -14.658 -12.092 14.189 1.00 0.00 H ATOM 2671 N ARG A 168 -11.753 -5.223 13.589 1.00 0.00 N ATOM 2672 CA ARG A 168 -11.393 -3.879 14.122 1.00 0.00 C ATOM 2673 C ARG A 168 -11.848 -2.782 13.155 1.00 0.00 C ATOM 2674 O ARG A 168 -12.463 -1.813 13.549 1.00 0.00 O ATOM 2675 CB ARG A 168 -9.869 -3.896 14.233 1.00 0.00 C ATOM 2676 CG ARG A 168 -9.440 -3.140 15.490 1.00 0.00 C ATOM 2677 CD ARG A 168 -8.528 -4.032 16.336 1.00 0.00 C ATOM 2678 NE ARG A 168 -9.437 -4.694 17.312 1.00 0.00 N ATOM 2679 CZ ARG A 168 -8.941 -5.426 18.271 1.00 0.00 C ATOM 2680 NH1 ARG A 168 -8.095 -6.380 17.993 1.00 0.00 N ATOM 2681 NH2 ARG A 168 -9.294 -5.208 19.508 1.00 0.00 N ATOM 2682 H ARG A 168 -11.048 -5.842 13.306 1.00 0.00 H ATOM 2683 HA ARG A 168 -11.831 -3.728 15.096 1.00 0.00 H ATOM 2684 1HB ARG A 168 -9.525 -4.919 14.292 1.00 0.00 H ATOM 2685 2HB ARG A 168 -9.437 -3.421 13.364 1.00 0.00 H ATOM 2686 1HG ARG A 168 -8.909 -2.244 15.207 1.00 0.00 H ATOM 2687 2HG ARG A 168 -10.315 -2.875 16.066 1.00 0.00 H ATOM 2688 1HD ARG A 168 -8.042 -4.769 15.710 1.00 0.00 H ATOM 2689 2HD ARG A 168 -7.796 -3.436 16.856 1.00 0.00 H ATOM 2690 HE ARG A 168 -10.406 -4.579 17.234 1.00 0.00 H ATOM 2691 1HH1 ARG A 168 -7.828 -6.551 17.044 1.00 0.00 H ATOM 2692 2HH1 ARG A 168 -7.712 -6.940 18.728 1.00 0.00 H ATOM 2693 1HH2 ARG A 168 -9.947 -4.482 19.720 1.00 0.00 H ATOM 2694 2HH2 ARG A 168 -8.912 -5.769 20.243 1.00 0.00 H ATOM 2695 N ALA A 169 -11.550 -2.928 11.894 1.00 0.00 N ATOM 2696 CA ALA A 169 -11.966 -1.894 10.904 1.00 0.00 C ATOM 2697 C ALA A 169 -13.493 -1.780 10.867 1.00 0.00 C ATOM 2698 O ALA A 169 -14.040 -0.708 10.699 1.00 0.00 O ATOM 2699 CB ALA A 169 -11.436 -2.398 9.562 1.00 0.00 C ATOM 2700 H ALA A 169 -11.052 -3.718 11.596 1.00 0.00 H ATOM 2701 HA ALA A 169 -11.521 -0.941 11.143 1.00 0.00 H ATOM 2702 1HB ALA A 169 -12.189 -3.006 9.083 1.00 0.00 H ATOM 2703 2HB ALA A 169 -10.547 -2.989 9.726 1.00 0.00 H ATOM 2704 3HB ALA A 169 -11.198 -1.555 8.930 1.00 0.00 H ATOM 2705 N PHE A 170 -14.184 -2.876 11.019 1.00 0.00 N ATOM 2706 CA PHE A 170 -15.675 -2.829 10.990 1.00 0.00 C ATOM 2707 C PHE A 170 -16.206 -1.933 12.113 1.00 0.00 C ATOM 2708 O PHE A 170 -17.287 -1.385 12.024 1.00 0.00 O ATOM 2709 CB PHE A 170 -16.119 -4.273 11.211 1.00 0.00 C ATOM 2710 CG PHE A 170 -16.383 -4.929 9.877 1.00 0.00 C ATOM 2711 CD1 PHE A 170 -15.374 -4.974 8.908 1.00 0.00 C ATOM 2712 CD2 PHE A 170 -17.638 -5.490 9.608 1.00 0.00 C ATOM 2713 CE1 PHE A 170 -15.619 -5.580 7.671 1.00 0.00 C ATOM 2714 CE2 PHE A 170 -17.883 -6.096 8.371 1.00 0.00 C ATOM 2715 CZ PHE A 170 -16.874 -6.141 7.402 1.00 0.00 C ATOM 2716 H PHE A 170 -13.724 -3.732 11.151 1.00 0.00 H ATOM 2717 HA PHE A 170 -16.023 -2.478 10.030 1.00 0.00 H ATOM 2718 1HB PHE A 170 -15.341 -4.813 11.729 1.00 0.00 H ATOM 2719 2HB PHE A 170 -17.022 -4.286 11.802 1.00 0.00 H ATOM 2720 HD1 PHE A 170 -14.406 -4.541 9.116 1.00 0.00 H ATOM 2721 HD2 PHE A 170 -18.417 -5.455 10.358 1.00 0.00 H ATOM 2722 HE1 PHE A 170 -14.841 -5.615 6.923 1.00 0.00 H ATOM 2723 HE2 PHE A 170 -18.850 -6.529 8.164 1.00 0.00 H ATOM 2724 HZ PHE A 170 -17.063 -6.608 6.448 1.00 0.00 H ATOM 2725 N LYS A 171 -15.460 -1.783 13.172 1.00 0.00 N ATOM 2726 CA LYS A 171 -15.936 -0.927 14.297 1.00 0.00 C ATOM 2727 C LYS A 171 -15.019 0.288 14.461 1.00 0.00 C ATOM 2728 O LYS A 171 -15.390 1.282 15.053 1.00 0.00 O ATOM 2729 CB LYS A 171 -15.869 -1.821 15.539 1.00 0.00 C ATOM 2730 CG LYS A 171 -16.344 -3.237 15.194 1.00 0.00 C ATOM 2731 CD LYS A 171 -17.704 -3.169 14.498 1.00 0.00 C ATOM 2732 CE LYS A 171 -18.746 -3.912 15.337 1.00 0.00 C ATOM 2733 NZ LYS A 171 -18.417 -5.355 15.170 1.00 0.00 N ATOM 2734 H LYS A 171 -14.592 -2.235 13.229 1.00 0.00 H ATOM 2735 HA LYS A 171 -16.951 -0.611 14.125 1.00 0.00 H ATOM 2736 1HB LYS A 171 -14.850 -1.862 15.897 1.00 0.00 H ATOM 2737 2HB LYS A 171 -16.504 -1.411 16.310 1.00 0.00 H ATOM 2738 1HG LYS A 171 -15.625 -3.706 14.537 1.00 0.00 H ATOM 2739 2HG LYS A 171 -16.434 -3.817 16.100 1.00 0.00 H ATOM 2740 1HD LYS A 171 -18.000 -2.136 14.386 1.00 0.00 H ATOM 2741 2HD LYS A 171 -17.634 -3.631 13.524 1.00 0.00 H ATOM 2742 1HE LYS A 171 -18.664 -3.624 16.376 1.00 0.00 H ATOM 2743 2HE LYS A 171 -19.740 -3.714 14.967 1.00 0.00 H ATOM 2744 1HZ LYS A 171 -18.507 -5.617 14.167 1.00 0.00 H ATOM 2745 2HZ LYS A 171 -19.073 -5.928 15.739 1.00 0.00 H ATOM 2746 3HZ LYS A 171 -17.442 -5.528 15.485 1.00 0.00 H ATOM 2747 N ARG A 172 -13.823 0.213 13.945 1.00 0.00 N ATOM 2748 CA ARG A 172 -12.881 1.363 14.073 1.00 0.00 C ATOM 2749 C ARG A 172 -13.113 2.371 12.944 1.00 0.00 C ATOM 2750 O ARG A 172 -12.893 3.556 13.103 1.00 0.00 O ATOM 2751 CB ARG A 172 -11.487 0.745 13.962 1.00 0.00 C ATOM 2752 CG ARG A 172 -11.155 -0.003 15.257 1.00 0.00 C ATOM 2753 CD ARG A 172 -10.517 0.963 16.257 1.00 0.00 C ATOM 2754 NE ARG A 172 -11.606 1.297 17.214 1.00 0.00 N ATOM 2755 CZ ARG A 172 -11.316 1.753 18.402 1.00 0.00 C ATOM 2756 NH1 ARG A 172 -10.918 2.987 18.549 1.00 0.00 N ATOM 2757 NH2 ARG A 172 -11.417 0.973 19.443 1.00 0.00 N ATOM 2758 H ARG A 172 -13.543 -0.599 13.474 1.00 0.00 H ATOM 2759 HA ARG A 172 -12.997 1.838 15.034 1.00 0.00 H ATOM 2760 1HB ARG A 172 -11.465 0.055 13.129 1.00 0.00 H ATOM 2761 2HB ARG A 172 -10.759 1.525 13.803 1.00 0.00 H ATOM 2762 1HG ARG A 172 -12.063 -0.410 15.678 1.00 0.00 H ATOM 2763 2HG ARG A 172 -10.465 -0.806 15.044 1.00 0.00 H ATOM 2764 1HD ARG A 172 -9.694 0.483 16.771 1.00 0.00 H ATOM 2765 2HD ARG A 172 -10.179 1.857 15.756 1.00 0.00 H ATOM 2766 HE ARG A 172 -12.543 1.174 16.951 1.00 0.00 H ATOM 2767 1HH1 ARG A 172 -10.836 3.584 17.752 1.00 0.00 H ATOM 2768 2HH1 ARG A 172 -10.698 3.335 19.461 1.00 0.00 H ATOM 2769 1HH2 ARG A 172 -11.716 0.026 19.331 1.00 0.00 H ATOM 2770 2HH2 ARG A 172 -11.198 1.324 20.352 1.00 0.00 H ATOM 2771 N ILE A 173 -13.558 1.912 11.804 1.00 0.00 N ATOM 2772 CA ILE A 173 -13.804 2.848 10.667 1.00 0.00 C ATOM 2773 C ILE A 173 -14.864 3.884 11.059 1.00 0.00 C ATOM 2774 O ILE A 173 -14.721 5.062 10.793 1.00 0.00 O ATOM 2775 CB ILE A 173 -14.304 1.961 9.524 1.00 0.00 C ATOM 2776 CG1 ILE A 173 -13.105 1.310 8.830 1.00 0.00 C ATOM 2777 CG2 ILE A 173 -15.076 2.804 8.506 1.00 0.00 C ATOM 2778 CD1 ILE A 173 -13.601 0.335 7.763 1.00 0.00 C ATOM 2779 H ILE A 173 -13.730 0.954 11.694 1.00 0.00 H ATOM 2780 HA ILE A 173 -12.889 3.338 10.378 1.00 0.00 H ATOM 2781 HB ILE A 173 -14.952 1.193 9.921 1.00 0.00 H ATOM 2782 1HG1 ILE A 173 -12.501 2.076 8.365 1.00 0.00 H ATOM 2783 2HG1 ILE A 173 -12.513 0.776 9.557 1.00 0.00 H ATOM 2784 1HG2 ILE A 173 -14.904 3.852 8.701 1.00 0.00 H ATOM 2785 2HG2 ILE A 173 -16.132 2.592 8.588 1.00 0.00 H ATOM 2786 3HG2 ILE A 173 -14.738 2.563 7.507 1.00 0.00 H ATOM 2787 1HD1 ILE A 173 -13.019 -0.574 7.807 1.00 0.00 H ATOM 2788 2HD1 ILE A 173 -13.495 0.784 6.787 1.00 0.00 H ATOM 2789 3HD1 ILE A 173 -14.641 0.106 7.943 1.00 0.00 H ATOM 2790 N GLY A 174 -15.925 3.457 11.690 1.00 0.00 N ATOM 2791 CA GLY A 174 -16.987 4.421 12.096 1.00 0.00 C ATOM 2792 C GLY A 174 -18.361 3.771 11.930 1.00 0.00 C ATOM 2793 O GLY A 174 -18.878 3.659 10.836 1.00 0.00 O ATOM 2794 H GLY A 174 -16.021 2.503 11.895 1.00 0.00 H ATOM 2795 1HA GLY A 174 -16.843 4.700 13.129 1.00 0.00 H ATOM 2796 2HA GLY A 174 -16.932 5.301 11.473 1.00 0.00 H ATOM 2797 N GLU A 175 -18.961 3.345 13.007 1.00 0.00 N ATOM 2798 CA GLU A 175 -20.303 2.705 12.907 1.00 0.00 C ATOM 2799 C GLU A 175 -21.224 3.555 12.028 1.00 0.00 C ATOM 2800 O GLU A 175 -22.001 3.043 11.249 1.00 0.00 O ATOM 2801 CB GLU A 175 -20.826 2.655 14.343 1.00 0.00 C ATOM 2802 CG GLU A 175 -20.091 1.556 15.114 1.00 0.00 C ATOM 2803 CD GLU A 175 -19.089 2.192 16.079 1.00 0.00 C ATOM 2804 OE1 GLU A 175 -19.512 2.645 17.129 1.00 0.00 O ATOM 2805 OE2 GLU A 175 -17.914 2.211 15.751 1.00 0.00 O ATOM 2806 H GLU A 175 -18.530 3.447 13.882 1.00 0.00 H ATOM 2807 HA GLU A 175 -20.217 1.707 12.510 1.00 0.00 H ATOM 2808 1HB GLU A 175 -20.655 3.608 14.823 1.00 0.00 H ATOM 2809 2HB GLU A 175 -21.883 2.440 14.335 1.00 0.00 H ATOM 2810 1HG GLU A 175 -20.806 0.969 15.672 1.00 0.00 H ATOM 2811 2HG GLU A 175 -19.566 0.918 14.420 1.00 0.00 H ATOM 2812 N SER A 176 -21.138 4.851 12.146 1.00 0.00 N ATOM 2813 CA SER A 176 -22.005 5.734 11.315 1.00 0.00 C ATOM 2814 C SER A 176 -21.693 5.533 9.830 1.00 0.00 C ATOM 2815 O SER A 176 -22.581 5.407 9.011 1.00 0.00 O ATOM 2816 CB SER A 176 -21.657 7.157 11.751 1.00 0.00 C ATOM 2817 OG SER A 176 -20.848 7.771 10.755 1.00 0.00 O ATOM 2818 H SER A 176 -20.502 5.245 12.780 1.00 0.00 H ATOM 2819 HA SER A 176 -23.047 5.532 11.512 1.00 0.00 H ATOM 2820 1HB SER A 176 -22.563 7.730 11.873 1.00 0.00 H ATOM 2821 2HB SER A 176 -21.125 7.125 12.691 1.00 0.00 H ATOM 2822 HG SER A 176 -20.649 8.664 11.043 1.00 0.00 H ATOM 2823 N ALA A 177 -20.436 5.499 9.478 1.00 0.00 N ATOM 2824 CA ALA A 177 -20.068 5.303 8.046 1.00 0.00 C ATOM 2825 C ALA A 177 -20.805 4.087 7.479 1.00 0.00 C ATOM 2826 O ALA A 177 -21.315 4.114 6.375 1.00 0.00 O ATOM 2827 CB ALA A 177 -18.559 5.059 8.053 1.00 0.00 C ATOM 2828 H ALA A 177 -19.734 5.601 10.155 1.00 0.00 H ATOM 2829 HA ALA A 177 -20.297 6.187 7.472 1.00 0.00 H ATOM 2830 1HB ALA A 177 -18.331 4.207 7.430 1.00 0.00 H ATOM 2831 2HB ALA A 177 -18.230 4.865 9.062 1.00 0.00 H ATOM 2832 3HB ALA A 177 -18.051 5.932 7.669 1.00 0.00 H ATOM 2833 N ILE A 178 -20.867 3.020 8.229 1.00 0.00 N ATOM 2834 CA ILE A 178 -21.573 1.803 7.738 1.00 0.00 C ATOM 2835 C ILE A 178 -22.995 2.165 7.305 1.00 0.00 C ATOM 2836 O ILE A 178 -23.527 1.620 6.358 1.00 0.00 O ATOM 2837 CB ILE A 178 -21.601 0.856 8.937 1.00 0.00 C ATOM 2838 CG1 ILE A 178 -20.168 0.558 9.381 1.00 0.00 C ATOM 2839 CG2 ILE A 178 -22.292 -0.451 8.545 1.00 0.00 C ATOM 2840 CD1 ILE A 178 -19.332 0.155 8.166 1.00 0.00 C ATOM 2841 H ILE A 178 -20.452 3.021 9.117 1.00 0.00 H ATOM 2842 HA ILE A 178 -21.031 1.353 6.921 1.00 0.00 H ATOM 2843 HB ILE A 178 -22.142 1.318 9.749 1.00 0.00 H ATOM 2844 1HG1 ILE A 178 -19.741 1.440 9.837 1.00 0.00 H ATOM 2845 2HG1 ILE A 178 -20.173 -0.250 10.097 1.00 0.00 H ATOM 2846 1HG2 ILE A 178 -22.255 -0.570 7.472 1.00 0.00 H ATOM 2847 2HG2 ILE A 178 -23.322 -0.425 8.869 1.00 0.00 H ATOM 2848 3HG2 ILE A 178 -21.787 -1.281 9.017 1.00 0.00 H ATOM 2849 1HD1 ILE A 178 -19.204 1.010 7.518 1.00 0.00 H ATOM 2850 2HD1 ILE A 178 -19.838 -0.633 7.628 1.00 0.00 H ATOM 2851 3HD1 ILE A 178 -18.365 -0.197 8.494 1.00 0.00 H ATOM 2852 N SER A 179 -23.612 3.088 7.990 1.00 0.00 N ATOM 2853 CA SER A 179 -24.998 3.494 7.618 1.00 0.00 C ATOM 2854 C SER A 179 -24.967 4.367 6.362 1.00 0.00 C ATOM 2855 O SER A 179 -25.904 4.398 5.590 1.00 0.00 O ATOM 2856 CB SER A 179 -25.509 4.294 8.815 1.00 0.00 C ATOM 2857 OG SER A 179 -25.479 3.475 9.976 1.00 0.00 O ATOM 2858 H SER A 179 -23.163 3.518 8.748 1.00 0.00 H ATOM 2859 HA SER A 179 -25.618 2.626 7.462 1.00 0.00 H ATOM 2860 1HB SER A 179 -24.877 5.154 8.971 1.00 0.00 H ATOM 2861 2HB SER A 179 -26.522 4.624 8.620 1.00 0.00 H ATOM 2862 HG SER A 179 -25.911 3.954 10.687 1.00 0.00 H ATOM 2863 N ARG A 180 -23.894 5.078 6.154 1.00 0.00 N ATOM 2864 CA ARG A 180 -23.783 5.949 4.963 1.00 0.00 C ATOM 2865 C ARG A 180 -23.861 5.118 3.679 1.00 0.00 C ATOM 2866 O ARG A 180 -24.379 5.560 2.673 1.00 0.00 O ATOM 2867 CB ARG A 180 -22.407 6.573 5.130 1.00 0.00 C ATOM 2868 CG ARG A 180 -22.296 7.222 6.508 1.00 0.00 C ATOM 2869 CD ARG A 180 -23.575 8.001 6.830 1.00 0.00 C ATOM 2870 NE ARG A 180 -23.726 8.969 5.709 1.00 0.00 N ATOM 2871 CZ ARG A 180 -22.921 9.992 5.619 1.00 0.00 C ATOM 2872 NH1 ARG A 180 -21.702 9.826 5.181 1.00 0.00 N ATOM 2873 NH2 ARG A 180 -23.333 11.178 5.970 1.00 0.00 N ATOM 2874 H ARG A 180 -23.150 5.045 6.785 1.00 0.00 H ATOM 2875 HA ARG A 180 -24.542 6.715 4.974 1.00 0.00 H ATOM 2876 1HB ARG A 180 -21.659 5.804 5.047 1.00 0.00 H ATOM 2877 2HB ARG A 180 -22.255 7.310 4.374 1.00 0.00 H ATOM 2878 1HG ARG A 180 -22.140 6.456 7.248 1.00 0.00 H ATOM 2879 2HG ARG A 180 -21.459 7.895 6.515 1.00 0.00 H ATOM 2880 1HD ARG A 180 -24.424 7.330 6.869 1.00 0.00 H ATOM 2881 2HD ARG A 180 -23.470 8.530 7.763 1.00 0.00 H ATOM 2882 HE ARG A 180 -24.429 8.837 5.039 1.00 0.00 H ATOM 2883 1HH1 ARG A 180 -21.385 8.915 4.914 1.00 0.00 H ATOM 2884 2HH1 ARG A 180 -21.086 10.610 5.110 1.00 0.00 H ATOM 2885 1HH2 ARG A 180 -24.266 11.304 6.306 1.00 0.00 H ATOM 2886 2HH2 ARG A 180 -22.715 11.962 5.904 1.00 0.00 H ATOM 2887 N TYR A 181 -23.365 3.911 3.712 1.00 0.00 N ATOM 2888 CA TYR A 181 -23.427 3.040 2.502 1.00 0.00 C ATOM 2889 C TYR A 181 -23.650 1.606 2.958 1.00 0.00 C ATOM 2890 O TYR A 181 -22.854 0.726 2.698 1.00 0.00 O ATOM 2891 CB TYR A 181 -22.068 3.165 1.801 1.00 0.00 C ATOM 2892 CG TYR A 181 -21.546 4.576 1.903 1.00 0.00 C ATOM 2893 CD1 TYR A 181 -21.706 5.463 0.832 1.00 0.00 C ATOM 2894 CD2 TYR A 181 -20.895 4.994 3.066 1.00 0.00 C ATOM 2895 CE1 TYR A 181 -21.212 6.770 0.928 1.00 0.00 C ATOM 2896 CE2 TYR A 181 -20.406 6.300 3.164 1.00 0.00 C ATOM 2897 CZ TYR A 181 -20.564 7.189 2.095 1.00 0.00 C ATOM 2898 OH TYR A 181 -20.077 8.476 2.190 1.00 0.00 O ATOM 2899 H TYR A 181 -22.966 3.565 4.544 1.00 0.00 H ATOM 2900 HA TYR A 181 -24.221 3.359 1.843 1.00 0.00 H ATOM 2901 1HB TYR A 181 -21.364 2.490 2.265 1.00 0.00 H ATOM 2902 2HB TYR A 181 -22.180 2.903 0.760 1.00 0.00 H ATOM 2903 HD1 TYR A 181 -22.210 5.139 -0.067 1.00 0.00 H ATOM 2904 HD2 TYR A 181 -20.773 4.308 3.892 1.00 0.00 H ATOM 2905 HE1 TYR A 181 -21.334 7.455 0.102 1.00 0.00 H ATOM 2906 HE2 TYR A 181 -19.908 6.622 4.069 1.00 0.00 H ATOM 2907 HH TYR A 181 -20.212 8.778 3.091 1.00 0.00 H ATOM 2908 N PHE A 182 -24.710 1.372 3.671 1.00 0.00 N ATOM 2909 CA PHE A 182 -24.961 0.003 4.185 1.00 0.00 C ATOM 2910 C PHE A 182 -24.747 -1.036 3.079 1.00 0.00 C ATOM 2911 O PHE A 182 -24.001 -1.982 3.236 1.00 0.00 O ATOM 2912 CB PHE A 182 -26.425 -0.063 4.672 1.00 0.00 C ATOM 2913 CG PHE A 182 -27.225 1.175 4.322 1.00 0.00 C ATOM 2914 CD1 PHE A 182 -27.394 2.190 5.272 1.00 0.00 C ATOM 2915 CD2 PHE A 182 -27.805 1.302 3.054 1.00 0.00 C ATOM 2916 CE1 PHE A 182 -28.142 3.330 4.954 1.00 0.00 C ATOM 2917 CE2 PHE A 182 -28.550 2.444 2.735 1.00 0.00 C ATOM 2918 CZ PHE A 182 -28.718 3.458 3.685 1.00 0.00 C ATOM 2919 H PHE A 182 -25.318 2.098 3.894 1.00 0.00 H ATOM 2920 HA PHE A 182 -24.294 -0.188 5.009 1.00 0.00 H ATOM 2921 1HB PHE A 182 -26.895 -0.907 4.210 1.00 0.00 H ATOM 2922 2HB PHE A 182 -26.432 -0.199 5.739 1.00 0.00 H ATOM 2923 HD1 PHE A 182 -26.948 2.092 6.251 1.00 0.00 H ATOM 2924 HD2 PHE A 182 -27.678 0.521 2.323 1.00 0.00 H ATOM 2925 HE1 PHE A 182 -28.272 4.112 5.687 1.00 0.00 H ATOM 2926 HE2 PHE A 182 -28.995 2.543 1.756 1.00 0.00 H ATOM 2927 HZ PHE A 182 -29.294 4.338 3.441 1.00 0.00 H ATOM 2928 N GLU A 183 -25.409 -0.872 1.970 1.00 0.00 N ATOM 2929 CA GLU A 183 -25.262 -1.862 0.852 1.00 0.00 C ATOM 2930 C GLU A 183 -23.808 -1.926 0.385 1.00 0.00 C ATOM 2931 O GLU A 183 -23.190 -2.972 0.372 1.00 0.00 O ATOM 2932 CB GLU A 183 -26.144 -1.355 -0.301 1.00 0.00 C ATOM 2933 CG GLU A 183 -27.414 -0.701 0.241 1.00 0.00 C ATOM 2934 CD GLU A 183 -28.519 -0.766 -0.815 1.00 0.00 C ATOM 2935 OE1 GLU A 183 -29.461 -1.514 -0.613 1.00 0.00 O ATOM 2936 OE2 GLU A 183 -28.405 -0.064 -1.807 1.00 0.00 O ATOM 2937 H GLU A 183 -26.006 -0.105 1.880 1.00 0.00 H ATOM 2938 HA GLU A 183 -25.598 -2.836 1.168 1.00 0.00 H ATOM 2939 1HB GLU A 183 -25.589 -0.631 -0.880 1.00 0.00 H ATOM 2940 2HB GLU A 183 -26.414 -2.187 -0.935 1.00 0.00 H ATOM 2941 1HG GLU A 183 -27.734 -1.220 1.132 1.00 0.00 H ATOM 2942 2HG GLU A 183 -27.204 0.331 0.479 1.00 0.00 H ATOM 2943 N GLU A 184 -23.268 -0.815 -0.018 1.00 0.00 N ATOM 2944 CA GLU A 184 -21.858 -0.799 -0.509 1.00 0.00 C ATOM 2945 C GLU A 184 -20.899 -1.392 0.532 1.00 0.00 C ATOM 2946 O GLU A 184 -19.831 -1.869 0.200 1.00 0.00 O ATOM 2947 CB GLU A 184 -21.541 0.675 -0.742 1.00 0.00 C ATOM 2948 CG GLU A 184 -22.443 1.220 -1.851 1.00 0.00 C ATOM 2949 CD GLU A 184 -22.015 0.626 -3.193 1.00 0.00 C ATOM 2950 OE1 GLU A 184 -22.396 -0.500 -3.469 1.00 0.00 O ATOM 2951 OE2 GLU A 184 -21.315 1.307 -3.923 1.00 0.00 O ATOM 2952 H GLU A 184 -23.797 0.013 -0.011 1.00 0.00 H ATOM 2953 HA GLU A 184 -21.779 -1.339 -1.439 1.00 0.00 H ATOM 2954 1HB GLU A 184 -21.715 1.227 0.169 1.00 0.00 H ATOM 2955 2HB GLU A 184 -20.508 0.781 -1.037 1.00 0.00 H ATOM 2956 1HG GLU A 184 -23.470 0.948 -1.646 1.00 0.00 H ATOM 2957 2HG GLU A 184 -22.357 2.295 -1.891 1.00 0.00 H ATOM 2958 N TYR A 185 -21.257 -1.357 1.787 1.00 0.00 N ATOM 2959 CA TYR A 185 -20.344 -1.910 2.832 1.00 0.00 C ATOM 2960 C TYR A 185 -20.507 -3.429 2.954 1.00 0.00 C ATOM 2961 O TYR A 185 -19.540 -4.151 3.095 1.00 0.00 O ATOM 2962 CB TYR A 185 -20.757 -1.220 4.131 1.00 0.00 C ATOM 2963 CG TYR A 185 -19.541 -0.600 4.781 1.00 0.00 C ATOM 2964 CD1 TYR A 185 -18.561 -1.416 5.360 1.00 0.00 C ATOM 2965 CD2 TYR A 185 -19.390 0.792 4.801 1.00 0.00 C ATOM 2966 CE1 TYR A 185 -17.433 -0.841 5.957 1.00 0.00 C ATOM 2967 CE2 TYR A 185 -18.262 1.367 5.400 1.00 0.00 C ATOM 2968 CZ TYR A 185 -17.283 0.550 5.977 1.00 0.00 C ATOM 2969 OH TYR A 185 -16.172 1.117 6.567 1.00 0.00 O ATOM 2970 H TYR A 185 -22.116 -0.962 2.043 1.00 0.00 H ATOM 2971 HA TYR A 185 -19.320 -1.664 2.600 1.00 0.00 H ATOM 2972 1HB TYR A 185 -21.484 -0.451 3.916 1.00 0.00 H ATOM 2973 2HB TYR A 185 -21.191 -1.947 4.803 1.00 0.00 H ATOM 2974 HD1 TYR A 185 -18.676 -2.489 5.344 1.00 0.00 H ATOM 2975 HD2 TYR A 185 -20.145 1.425 4.356 1.00 0.00 H ATOM 2976 HE1 TYR A 185 -16.678 -1.472 6.404 1.00 0.00 H ATOM 2977 HE2 TYR A 185 -18.147 2.441 5.416 1.00 0.00 H ATOM 2978 HH TYR A 185 -15.410 0.924 6.014 1.00 0.00 H ATOM 2979 N ARG A 186 -21.714 -3.925 2.913 1.00 0.00 N ATOM 2980 CA ARG A 186 -21.916 -5.386 3.037 1.00 0.00 C ATOM 2981 C ARG A 186 -21.319 -6.116 1.834 1.00 0.00 C ATOM 2982 O ARG A 186 -21.181 -7.323 1.839 1.00 0.00 O ATOM 2983 CB ARG A 186 -23.431 -5.548 3.081 1.00 0.00 C ATOM 2984 CG ARG A 186 -24.060 -4.855 1.872 1.00 0.00 C ATOM 2985 CD ARG A 186 -25.439 -5.461 1.597 1.00 0.00 C ATOM 2986 NE ARG A 186 -25.711 -5.159 0.164 1.00 0.00 N ATOM 2987 CZ ARG A 186 -25.277 -5.966 -0.767 1.00 0.00 C ATOM 2988 NH1 ARG A 186 -24.391 -6.879 -0.478 1.00 0.00 N ATOM 2989 NH2 ARG A 186 -25.731 -5.860 -1.986 1.00 0.00 N ATOM 2990 H ARG A 186 -22.491 -3.343 2.806 1.00 0.00 H ATOM 2991 HA ARG A 186 -21.480 -5.746 3.946 1.00 0.00 H ATOM 2992 1HB ARG A 186 -23.672 -6.587 3.060 1.00 0.00 H ATOM 2993 2HB ARG A 186 -23.814 -5.105 3.987 1.00 0.00 H ATOM 2994 1HG ARG A 186 -24.162 -3.799 2.077 1.00 0.00 H ATOM 2995 2HG ARG A 186 -23.429 -4.994 1.008 1.00 0.00 H ATOM 2996 1HD ARG A 186 -25.420 -6.529 1.763 1.00 0.00 H ATOM 2997 2HD ARG A 186 -26.186 -4.995 2.220 1.00 0.00 H ATOM 2998 HE ARG A 186 -26.215 -4.355 -0.081 1.00 0.00 H ATOM 2999 1HH1 ARG A 186 -24.043 -6.960 0.455 1.00 0.00 H ATOM 3000 2HH1 ARG A 186 -24.059 -7.497 -1.191 1.00 0.00 H ATOM 3001 1HH2 ARG A 186 -26.410 -5.161 -2.208 1.00 0.00 H ATOM 3002 2HH2 ARG A 186 -25.399 -6.479 -2.698 1.00 0.00 H ATOM 3003 N ARG A 187 -20.959 -5.379 0.821 1.00 0.00 N ATOM 3004 CA ARG A 187 -20.356 -5.984 -0.409 1.00 0.00 C ATOM 3005 C ARG A 187 -20.875 -7.409 -0.637 1.00 0.00 C ATOM 3006 O ARG A 187 -21.892 -7.616 -1.270 1.00 0.00 O ATOM 3007 CB ARG A 187 -18.851 -5.995 -0.143 1.00 0.00 C ATOM 3008 CG ARG A 187 -18.135 -6.698 -1.299 1.00 0.00 C ATOM 3009 CD ARG A 187 -16.814 -5.983 -1.593 1.00 0.00 C ATOM 3010 NE ARG A 187 -15.983 -6.190 -0.375 1.00 0.00 N ATOM 3011 CZ ARG A 187 -14.859 -5.542 -0.236 1.00 0.00 C ATOM 3012 NH1 ARG A 187 -13.754 -6.045 -0.717 1.00 0.00 N ATOM 3013 NH2 ARG A 187 -14.839 -4.394 0.383 1.00 0.00 N ATOM 3014 H ARG A 187 -21.081 -4.412 0.873 1.00 0.00 H ATOM 3015 HA ARG A 187 -20.569 -5.369 -1.269 1.00 0.00 H ATOM 3016 1HB ARG A 187 -18.493 -4.978 -0.060 1.00 0.00 H ATOM 3017 2HB ARG A 187 -18.653 -6.523 0.776 1.00 0.00 H ATOM 3018 1HG ARG A 187 -17.939 -7.725 -1.029 1.00 0.00 H ATOM 3019 2HG ARG A 187 -18.760 -6.668 -2.179 1.00 0.00 H ATOM 3020 1HD ARG A 187 -16.335 -6.424 -2.457 1.00 0.00 H ATOM 3021 2HD ARG A 187 -16.983 -4.929 -1.750 1.00 0.00 H ATOM 3022 HE ARG A 187 -16.279 -6.812 0.321 1.00 0.00 H ATOM 3023 1HH1 ARG A 187 -13.771 -6.925 -1.190 1.00 0.00 H ATOM 3024 2HH1 ARG A 187 -12.893 -5.548 -0.613 1.00 0.00 H ATOM 3025 1HH2 ARG A 187 -15.685 -4.010 0.750 1.00 0.00 H ATOM 3026 2HH2 ARG A 187 -13.977 -3.898 0.487 1.00 0.00 H ATOM 3027 N PHE A 188 -20.184 -8.391 -0.124 1.00 0.00 N ATOM 3028 CA PHE A 188 -20.636 -9.799 -0.307 1.00 0.00 C ATOM 3029 C PHE A 188 -20.909 -10.441 1.055 1.00 0.00 C ATOM 3030 O PHE A 188 -20.273 -11.403 1.440 1.00 0.00 O ATOM 3031 CB PHE A 188 -19.473 -10.500 -1.009 1.00 0.00 C ATOM 3032 CG PHE A 188 -19.766 -11.978 -1.123 1.00 0.00 C ATOM 3033 CD1 PHE A 188 -18.999 -12.903 -0.404 1.00 0.00 C ATOM 3034 CD2 PHE A 188 -20.806 -12.423 -1.949 1.00 0.00 C ATOM 3035 CE1 PHE A 188 -19.272 -14.272 -0.510 1.00 0.00 C ATOM 3036 CE2 PHE A 188 -21.078 -13.793 -2.054 1.00 0.00 C ATOM 3037 CZ PHE A 188 -20.310 -14.717 -1.336 1.00 0.00 C ATOM 3038 H PHE A 188 -19.369 -8.203 0.385 1.00 0.00 H ATOM 3039 HA PHE A 188 -21.519 -9.836 -0.926 1.00 0.00 H ATOM 3040 1HB PHE A 188 -19.343 -10.081 -1.996 1.00 0.00 H ATOM 3041 2HB PHE A 188 -18.568 -10.357 -0.435 1.00 0.00 H ATOM 3042 HD1 PHE A 188 -18.197 -12.560 0.232 1.00 0.00 H ATOM 3043 HD2 PHE A 188 -21.398 -11.711 -2.503 1.00 0.00 H ATOM 3044 HE1 PHE A 188 -18.680 -14.986 0.043 1.00 0.00 H ATOM 3045 HE2 PHE A 188 -21.879 -14.137 -2.692 1.00 0.00 H ATOM 3046 HZ PHE A 188 -20.521 -15.773 -1.418 1.00 0.00 H ATOM 3047 N PHE A 189 -21.851 -9.912 1.789 1.00 0.00 N ATOM 3048 CA PHE A 189 -22.167 -10.484 3.129 1.00 0.00 C ATOM 3049 C PHE A 189 -23.407 -9.803 3.709 1.00 0.00 C ATOM 3050 O PHE A 189 -23.619 -8.625 3.506 1.00 0.00 O ATOM 3051 CB PHE A 189 -20.940 -10.180 3.989 1.00 0.00 C ATOM 3052 CG PHE A 189 -20.773 -11.258 5.031 1.00 0.00 C ATOM 3053 CD1 PHE A 189 -21.202 -11.034 6.346 1.00 0.00 C ATOM 3054 CD2 PHE A 189 -20.188 -12.481 4.685 1.00 0.00 C ATOM 3055 CE1 PHE A 189 -21.044 -12.032 7.313 1.00 0.00 C ATOM 3056 CE2 PHE A 189 -20.029 -13.480 5.652 1.00 0.00 C ATOM 3057 CZ PHE A 189 -20.457 -13.256 6.966 1.00 0.00 C ATOM 3058 H PHE A 189 -22.348 -9.135 1.459 1.00 0.00 H ATOM 3059 HA PHE A 189 -22.316 -11.550 3.060 1.00 0.00 H ATOM 3060 1HB PHE A 189 -20.062 -10.146 3.362 1.00 0.00 H ATOM 3061 2HB PHE A 189 -21.072 -9.226 4.477 1.00 0.00 H ATOM 3062 HD1 PHE A 189 -21.654 -10.091 6.613 1.00 0.00 H ATOM 3063 HD2 PHE A 189 -19.858 -12.652 3.670 1.00 0.00 H ATOM 3064 HE1 PHE A 189 -21.373 -11.859 8.327 1.00 0.00 H ATOM 3065 HE2 PHE A 189 -19.578 -14.423 5.385 1.00 0.00 H ATOM 3066 HZ PHE A 189 -20.334 -14.026 7.713 1.00 0.00 H ATOM 3067 N PRO A 190 -24.190 -10.572 4.412 1.00 0.00 N ATOM 3068 CA PRO A 190 -25.426 -10.036 5.029 1.00 0.00 C ATOM 3069 C PRO A 190 -25.104 -9.245 6.304 1.00 0.00 C ATOM 3070 O PRO A 190 -25.757 -9.401 7.316 1.00 0.00 O ATOM 3071 CB PRO A 190 -26.225 -11.290 5.366 1.00 0.00 C ATOM 3072 CG PRO A 190 -25.210 -12.382 5.512 1.00 0.00 C ATOM 3073 CD PRO A 190 -24.002 -11.999 4.691 1.00 0.00 C ATOM 3074 HA PRO A 190 -25.972 -9.428 4.327 1.00 0.00 H ATOM 3075 1HB PRO A 190 -26.766 -11.150 6.291 1.00 0.00 H ATOM 3076 2HB PRO A 190 -26.906 -11.526 4.563 1.00 0.00 H ATOM 3077 1HG PRO A 190 -24.930 -12.485 6.551 1.00 0.00 H ATOM 3078 2HG PRO A 190 -25.615 -13.313 5.146 1.00 0.00 H ATOM 3079 1HD PRO A 190 -23.096 -12.162 5.258 1.00 0.00 H ATOM 3080 2HD PRO A 190 -23.979 -12.559 3.769 1.00 0.00 H ATOM 3081 N ILE A 191 -24.110 -8.392 6.259 1.00 0.00 N ATOM 3082 CA ILE A 191 -23.749 -7.587 7.462 1.00 0.00 C ATOM 3083 C ILE A 191 -23.894 -8.425 8.737 1.00 0.00 C ATOM 3084 O ILE A 191 -23.336 -8.106 9.768 1.00 0.00 O ATOM 3085 CB ILE A 191 -24.737 -6.423 7.466 1.00 0.00 C ATOM 3086 CG1 ILE A 191 -24.736 -5.755 6.089 1.00 0.00 C ATOM 3087 CG2 ILE A 191 -24.315 -5.404 8.521 1.00 0.00 C ATOM 3088 CD1 ILE A 191 -25.938 -4.814 5.977 1.00 0.00 C ATOM 3089 H ILE A 191 -23.602 -8.277 5.432 1.00 0.00 H ATOM 3090 HA ILE A 191 -22.743 -7.212 7.374 1.00 0.00 H ATOM 3091 HB ILE A 191 -25.729 -6.790 7.692 1.00 0.00 H ATOM 3092 1HG1 ILE A 191 -23.824 -5.189 5.965 1.00 0.00 H ATOM 3093 2HG1 ILE A 191 -24.799 -6.510 5.321 1.00 0.00 H ATOM 3094 1HG2 ILE A 191 -24.140 -5.909 9.460 1.00 0.00 H ATOM 3095 2HG2 ILE A 191 -25.094 -4.669 8.646 1.00 0.00 H ATOM 3096 3HG2 ILE A 191 -23.406 -4.915 8.202 1.00 0.00 H ATOM 3097 1HD1 ILE A 191 -25.637 -3.905 5.478 1.00 0.00 H ATOM 3098 2HD1 ILE A 191 -26.304 -4.578 6.964 1.00 0.00 H ATOM 3099 3HD1 ILE A 191 -26.719 -5.295 5.408 1.00 0.00 H TER 3100 ILE A 191 ATOM 3101 O5* G B 1 17.642 -9.119 -7.185 1.00 0.00 O ATOM 3102 C5* G B 1 17.951 -7.830 -6.645 1.00 0.00 C ATOM 3103 C4* G B 1 17.498 -7.725 -5.207 1.00 0.00 C ATOM 3104 O4* G B 1 17.486 -9.044 -4.601 1.00 0.00 O ATOM 3105 C3* G B 1 18.390 -6.891 -4.298 1.00 0.00 C ATOM 3106 O3* G B 1 18.032 -5.506 -4.367 1.00 0.00 O ATOM 3107 C2* G B 1 18.056 -7.482 -2.951 1.00 0.00 C ATOM 3108 C1* G B 1 17.952 -8.956 -3.256 1.00 0.00 C ATOM 3109 N9 G B 1 19.209 -9.690 -3.167 1.00 0.00 N ATOM 3110 C8 G B 1 20.300 -9.373 -2.396 1.00 0.00 C ATOM 3111 N7 G B 1 21.287 -10.217 -2.526 1.00 0.00 N ATOM 3112 C5 G B 1 20.818 -11.151 -3.439 1.00 0.00 C ATOM 3113 C6 G B 1 21.444 -12.307 -3.976 1.00 0.00 C ATOM 3114 O6 G B 1 22.577 -12.749 -3.742 1.00 0.00 O ATOM 3115 N1 G B 1 20.612 -12.972 -4.871 1.00 0.00 N ATOM 3116 C2 G B 1 19.341 -12.576 -5.207 1.00 0.00 C ATOM 3117 N2 G B 1 18.695 -13.351 -6.090 1.00 0.00 N ATOM 3118 N3 G B 1 18.745 -11.500 -4.715 1.00 0.00 N ATOM 3119 C4 G B 1 19.537 -10.840 -3.843 1.00 0.00 C ATOM 3120 1H5* G B 1 17.450 -7.061 -7.232 1.00 0.00 H ATOM 3121 2H5* G B 1 19.027 -7.665 -6.690 1.00 0.00 H ATOM 3122 H4* G B 1 16.519 -7.243 -5.197 1.00 0.00 H ATOM 3123 H3* G B 1 19.440 -7.011 -4.546 1.00 0.00 H ATOM 3124 H1* G B 1 17.217 -9.430 -2.604 1.00 0.00 H ATOM 3125 H8 G B 1 20.338 -8.510 -1.748 1.00 0.00 H ATOM 3126 H1 G B 1 20.972 -13.810 -5.305 1.00 0.00 H ATOM 3127 1H2 G B 1 17.757 -13.113 -6.377 1.00 0.00 H ATOM 3128 2H2 G B 1 19.149 -14.172 -6.464 1.00 0.00 H ATOM 3129 H5T G B 1 16.697 -9.254 -7.084 1.00 0.00 H ATOM 3130 1H2* G B 1 18.808 -7.262 -2.195 1.00 0.00 H ATOM 3131 2H2* G B 1 17.088 -7.143 -2.598 1.00 0.00 H ATOM 3132 P T B 2 18.406 -4.651 -5.677 1.00 0.00 P ATOM 3133 O1P T B 2 17.183 -4.565 -6.516 1.00 0.00 O ATOM 3134 O2P T B 2 19.654 -5.211 -6.255 1.00 0.00 O ATOM 3135 O5* T B 2 18.726 -3.196 -5.114 1.00 0.00 O ATOM 3136 C5* T B 2 17.681 -2.254 -4.876 1.00 0.00 C ATOM 3137 C4* T B 2 18.035 -0.913 -5.476 1.00 0.00 C ATOM 3138 O4* T B 2 18.085 -1.042 -6.912 1.00 0.00 O ATOM 3139 C3* T B 2 17.031 0.207 -5.187 1.00 0.00 C ATOM 3140 O3* T B 2 17.717 1.390 -4.765 1.00 0.00 O ATOM 3141 C2* T B 2 16.332 0.457 -6.517 1.00 0.00 C ATOM 3142 C1* T B 2 16.848 -0.629 -7.443 1.00 0.00 C ATOM 3143 N1 T B 2 15.990 -1.817 -7.559 1.00 0.00 N ATOM 3144 C2 T B 2 16.232 -2.718 -8.570 1.00 0.00 C ATOM 3145 O2 T B 2 17.129 -2.580 -9.385 1.00 0.00 O ATOM 3146 N3 T B 2 15.383 -3.794 -8.591 1.00 0.00 N ATOM 3147 C4 T B 2 14.342 -4.049 -7.720 1.00 0.00 C ATOM 3148 O4 T B 2 13.662 -5.061 -7.859 1.00 0.00 O ATOM 3149 C5 T B 2 14.149 -3.058 -6.686 1.00 0.00 C ATOM 3150 C5M T B 2 13.060 -3.259 -5.682 1.00 0.00 C ATOM 3151 C6 T B 2 14.971 -2.001 -6.659 1.00 0.00 C ATOM 3152 1H5* T B 2 17.532 -2.135 -3.802 1.00 0.00 H ATOM 3153 2H5* T B 2 16.755 -2.613 -5.325 1.00 0.00 H ATOM 3154 H4* T B 2 18.983 -0.600 -5.043 1.00 0.00 H ATOM 3155 H3* T B 2 16.328 -0.090 -4.409 1.00 0.00 H ATOM 3156 1H2* T B 2 15.250 0.430 -6.410 1.00 0.00 H ATOM 3157 2H2* T B 2 16.597 1.433 -6.925 1.00 0.00 H ATOM 3158 H1* T B 2 17.023 -0.235 -8.434 1.00 0.00 H ATOM 3159 H3 T B 2 15.533 -4.473 -9.324 1.00 0.00 H ATOM 3160 1H5M T B 2 12.225 -2.599 -5.915 1.00 0.00 H ATOM 3161 2H5M T B 2 13.439 -3.028 -4.687 1.00 0.00 H ATOM 3162 3H5M T B 2 12.725 -4.295 -5.712 1.00 0.00 H ATOM 3163 H6 T B 2 14.825 -1.248 -5.891 1.00 0.00 H ATOM 3164 P G B 3 16.901 2.763 -4.580 1.00 0.00 P ATOM 3165 O1P G B 3 17.852 3.815 -4.140 1.00 0.00 O ATOM 3166 O2P G B 3 15.707 2.461 -3.751 1.00 0.00 O ATOM 3167 O5* G B 3 16.403 3.123 -6.050 1.00 0.00 O ATOM 3168 C5* G B 3 15.011 3.229 -6.346 1.00 0.00 C ATOM 3169 C4* G B 3 14.796 4.142 -7.531 1.00 0.00 C ATOM 3170 O4* G B 3 15.056 3.406 -8.744 1.00 0.00 O ATOM 3171 C3* G B 3 13.373 4.664 -7.689 1.00 0.00 C ATOM 3172 O3* G B 3 13.365 5.903 -8.407 1.00 0.00 O ATOM 3173 C2* G B 3 12.698 3.568 -8.490 1.00 0.00 C ATOM 3174 C1* G B 3 13.830 2.981 -9.324 1.00 0.00 C ATOM 3175 N9 G B 3 13.838 1.522 -9.363 1.00 0.00 N ATOM 3176 C8 G B 3 13.566 0.674 -8.322 1.00 0.00 C ATOM 3177 N7 G B 3 13.649 -0.587 -8.647 1.00 0.00 N ATOM 3178 C5 G B 3 13.997 -0.570 -9.991 1.00 0.00 C ATOM 3179 C6 G B 3 14.229 -1.639 -10.895 1.00 0.00 C ATOM 3180 O6 G B 3 14.172 -2.856 -10.681 1.00 0.00 O ATOM 3181 N1 G B 3 14.558 -1.173 -12.164 1.00 0.00 N ATOM 3182 C2 G B 3 14.653 0.150 -12.519 1.00 0.00 C ATOM 3183 N2 G B 3 14.983 0.397 -13.795 1.00 0.00 N ATOM 3184 N3 G B 3 14.438 1.156 -11.688 1.00 0.00 N ATOM 3185 C4 G B 3 14.117 0.726 -10.449 1.00 0.00 C ATOM 3186 1H5* G B 3 14.483 3.634 -5.483 1.00 0.00 H ATOM 3187 2H5* G B 3 14.612 2.242 -6.579 1.00 0.00 H ATOM 3188 H4* G B 3 15.442 5.011 -7.405 1.00 0.00 H ATOM 3189 H3* G B 3 12.899 4.805 -6.724 1.00 0.00 H ATOM 3190 H1* G B 3 13.793 3.355 -10.343 1.00 0.00 H ATOM 3191 H8 G B 3 13.310 1.018 -7.330 1.00 0.00 H ATOM 3192 H1 G B 3 14.742 -1.862 -12.880 1.00 0.00 H ATOM 3193 1H2 G B 3 15.070 1.352 -14.116 1.00 0.00 H ATOM 3194 2H2 G B 3 15.153 -0.368 -14.432 1.00 0.00 H ATOM 3195 1H2* G B 3 12.238 2.826 -7.838 1.00 0.00 H ATOM 3196 2H2* G B 3 11.913 3.972 -9.130 1.00 0.00 H ATOM 3197 P T B 4 12.787 7.229 -7.703 1.00 0.00 P ATOM 3198 O1P T B 4 13.818 8.289 -7.838 1.00 0.00 O ATOM 3199 O2P T B 4 12.288 6.861 -6.355 1.00 0.00 O ATOM 3200 O5* T B 4 11.539 7.638 -8.606 1.00 0.00 O ATOM 3201 C5* T B 4 10.702 8.739 -8.246 1.00 0.00 C ATOM 3202 C4* T B 4 9.336 8.241 -7.836 1.00 0.00 C ATOM 3203 O4* T B 4 8.435 8.387 -8.949 1.00 0.00 O ATOM 3204 C3* T B 4 9.290 6.764 -7.438 1.00 0.00 C ATOM 3205 O3* T B 4 8.684 6.625 -6.150 1.00 0.00 O ATOM 3206 C2* T B 4 8.447 6.088 -8.508 1.00 0.00 C ATOM 3207 C1* T B 4 8.299 7.141 -9.588 1.00 0.00 C ATOM 3208 N1 T B 4 9.306 7.065 -10.654 1.00 0.00 N ATOM 3209 C2 T B 4 9.108 7.787 -11.809 1.00 0.00 C ATOM 3210 O2 T B 4 8.132 8.495 -11.992 1.00 0.00 O ATOM 3211 N3 T B 4 10.101 7.650 -12.745 1.00 0.00 N ATOM 3212 C4 T B 4 11.242 6.881 -12.640 1.00 0.00 C ATOM 3213 O4 T B 4 12.047 6.851 -13.568 1.00 0.00 O ATOM 3214 C5 T B 4 11.384 6.152 -11.400 1.00 0.00 C ATOM 3215 C5M T B 4 12.591 5.295 -11.196 1.00 0.00 C ATOM 3216 C6 T B 4 10.420 6.277 -10.478 1.00 0.00 C ATOM 3217 1H5* T B 4 10.596 9.413 -9.096 1.00 0.00 H ATOM 3218 2H5* T B 4 11.148 9.282 -7.413 1.00 0.00 H ATOM 3219 H4* T B 4 9.027 8.809 -6.958 1.00 0.00 H ATOM 3220 H3* T B 4 10.285 6.347 -7.405 1.00 0.00 H ATOM 3221 1H2* T B 4 8.933 5.186 -8.878 1.00 0.00 H ATOM 3222 2H2* T B 4 7.479 5.789 -8.117 1.00 0.00 H ATOM 3223 H1* T B 4 7.312 7.102 -10.031 1.00 0.00 H ATOM 3224 H3 T B 4 9.986 8.166 -13.605 1.00 0.00 H ATOM 3225 1H5M T B 4 12.279 4.287 -10.927 1.00 0.00 H ATOM 3226 2H5M T B 4 13.200 5.712 -10.395 1.00 0.00 H ATOM 3227 3H5M T B 4 13.173 5.261 -12.116 1.00 0.00 H ATOM 3228 H6 T B 4 10.522 5.731 -9.541 1.00 0.00 H ATOM 3229 P G B 5 9.477 7.122 -4.844 1.00 0.00 P ATOM 3230 O1P G B 5 10.428 8.179 -5.275 1.00 0.00 O ATOM 3231 O2P G B 5 9.985 5.928 -4.126 1.00 0.00 O ATOM 3232 O5* G B 5 8.358 7.804 -3.941 1.00 0.00 O ATOM 3233 C5* G B 5 8.302 9.223 -3.795 1.00 0.00 C ATOM 3234 C4* G B 5 8.555 9.612 -2.357 1.00 0.00 C ATOM 3235 O4* G B 5 9.615 8.787 -1.810 1.00 0.00 O ATOM 3236 C3* G B 5 9.016 11.055 -2.158 1.00 0.00 C ATOM 3237 O3* G B 5 7.897 11.904 -1.879 1.00 0.00 O ATOM 3238 C2* G B 5 9.936 10.949 -0.961 1.00 0.00 C ATOM 3239 C1* G B 5 10.610 9.613 -1.222 1.00 0.00 C ATOM 3240 N9 G B 5 11.740 9.660 -2.138 1.00 0.00 N ATOM 3241 C8 G B 5 11.655 10.011 -3.439 1.00 0.00 C ATOM 3242 N7 G B 5 12.797 9.968 -4.073 1.00 0.00 N ATOM 3243 C5 G B 5 13.701 9.559 -3.103 1.00 0.00 C ATOM 3244 C6 G B 5 15.099 9.332 -3.184 1.00 0.00 C ATOM 3245 O6 G B 5 15.844 9.450 -4.164 1.00 0.00 O ATOM 3246 N1 G B 5 15.625 8.926 -1.961 1.00 0.00 N ATOM 3247 C2 G B 5 14.896 8.762 -0.807 1.00 0.00 C ATOM 3248 N2 G B 5 15.580 8.361 0.275 1.00 0.00 N ATOM 3249 N3 G B 5 13.594 8.975 -0.718 1.00 0.00 N ATOM 3250 C4 G B 5 13.065 9.366 -1.896 1.00 0.00 C ATOM 3251 1H5* G B 5 7.317 9.582 -4.094 1.00 0.00 H ATOM 3252 2H5* G B 5 9.058 9.685 -4.430 1.00 0.00 H ATOM 3253 H4* G B 5 7.612 9.512 -1.819 1.00 0.00 H ATOM 3254 H3* G B 5 9.540 11.427 -3.035 1.00 0.00 H ATOM 3255 H1* G B 5 10.934 9.156 -0.305 1.00 0.00 H ATOM 3256 H8 G B 5 10.731 10.292 -3.887 1.00 0.00 H ATOM 3257 H1 G B 5 16.615 8.737 -1.916 1.00 0.00 H ATOM 3258 1H2 G B 5 15.095 8.223 1.150 1.00 0.00 H ATOM 3259 2H2 G B 5 16.573 8.190 0.215 1.00 0.00 H ATOM 3260 1H2* G B 5 10.642 11.772 -0.932 1.00 0.00 H ATOM 3261 2H2* G B 5 9.380 10.972 -0.030 1.00 0.00 H ATOM 3262 P G B 6 8.143 13.444 -1.486 1.00 0.00 P ATOM 3263 O1P G B 6 9.394 13.900 -2.141 1.00 0.00 O ATOM 3264 O2P G B 6 8.008 13.548 -0.010 1.00 0.00 O ATOM 3265 O5* G B 6 6.918 14.217 -2.150 1.00 0.00 O ATOM 3266 C5* G B 6 6.193 15.208 -1.421 1.00 0.00 C ATOM 3267 C4* G B 6 5.807 16.350 -2.331 1.00 0.00 C ATOM 3268 O4* G B 6 6.492 16.203 -3.593 1.00 0.00 O ATOM 3269 C3* G B 6 4.325 16.418 -2.687 1.00 0.00 C ATOM 3270 O3* G B 6 3.934 17.767 -2.966 1.00 0.00 O ATOM 3271 C2* G B 6 4.230 15.559 -3.934 1.00 0.00 C ATOM 3272 C1* G B 6 5.610 15.672 -4.574 1.00 0.00 C ATOM 3273 N9 G B 6 6.151 14.392 -5.014 1.00 0.00 N ATOM 3274 C8 G B 6 5.685 13.148 -4.676 1.00 0.00 C ATOM 3275 N7 G B 6 6.363 12.176 -5.221 1.00 0.00 N ATOM 3276 C5 G B 6 7.343 12.820 -5.967 1.00 0.00 C ATOM 3277 C6 G B 6 8.377 12.288 -6.779 1.00 0.00 C ATOM 3278 O6 G B 6 8.645 11.103 -7.010 1.00 0.00 O ATOM 3279 N1 G B 6 9.145 13.298 -7.355 1.00 0.00 N ATOM 3280 C2 G B 6 8.944 14.643 -7.171 1.00 0.00 C ATOM 3281 N2 G B 6 9.794 15.460 -7.813 1.00 0.00 N ATOM 3282 N3 G B 6 7.983 15.152 -6.418 1.00 0.00 N ATOM 3283 C4 G B 6 7.225 14.190 -5.849 1.00 0.00 C ATOM 3284 1H5* G B 6 6.813 15.592 -0.610 1.00 0.00 H ATOM 3285 2H5* G B 6 5.289 14.766 -1.000 1.00 0.00 H ATOM 3286 H4* G B 6 6.049 17.281 -1.815 1.00 0.00 H ATOM 3287 H3* G B 6 3.710 16.026 -1.877 1.00 0.00 H ATOM 3288 H1* G B 6 5.594 16.355 -5.423 1.00 0.00 H ATOM 3289 H8 G B 6 4.839 12.990 -4.022 1.00 0.00 H ATOM 3290 H1 G B 6 9.908 13.018 -7.953 1.00 0.00 H ATOM 3291 1H2 G B 6 9.699 16.460 -7.719 1.00 0.00 H ATOM 3292 2H2 G B 6 10.529 15.074 -8.387 1.00 0.00 H ATOM 3293 1H2* G B 6 3.974 14.530 -3.685 1.00 0.00 H ATOM 3294 2H2* G B 6 3.464 15.928 -4.613 1.00 0.00 H ATOM 3295 P G B 7 2.543 18.053 -3.721 1.00 0.00 P ATOM 3296 O1P G B 7 1.720 16.820 -3.617 1.00 0.00 O ATOM 3297 O2P G B 7 2.850 18.619 -5.060 1.00 0.00 O ATOM 3298 O5* G B 7 1.850 19.189 -2.844 1.00 0.00 O ATOM 3299 C5* G B 7 0.521 19.628 -3.126 1.00 0.00 C ATOM 3300 C4* G B 7 -0.458 18.967 -2.185 1.00 0.00 C ATOM 3301 O4* G B 7 -0.271 17.539 -2.215 1.00 0.00 O ATOM 3302 C3* G B 7 -0.318 19.331 -0.716 1.00 0.00 C ATOM 3303 O3* G B 7 -0.975 20.576 -0.446 1.00 0.00 O ATOM 3304 C2* G B 7 -1.028 18.171 -0.059 1.00 0.00 C ATOM 3305 C1* G B 7 -0.702 16.997 -0.975 1.00 0.00 C ATOM 3306 N9 G B 7 0.351 16.130 -0.472 1.00 0.00 N ATOM 3307 C8 G B 7 0.819 16.102 0.809 1.00 0.00 C ATOM 3308 N7 G B 7 1.775 15.233 0.994 1.00 0.00 N ATOM 3309 C5 G B 7 1.946 14.648 -0.254 1.00 0.00 C ATOM 3310 C6 G B 7 2.843 13.633 -0.681 1.00 0.00 C ATOM 3311 O6 G B 7 3.696 13.029 -0.018 1.00 0.00 O ATOM 3312 N1 G B 7 2.676 13.339 -2.031 1.00 0.00 N ATOM 3313 C2 G B 7 1.765 13.944 -2.863 1.00 0.00 C ATOM 3314 N2 G B 7 1.752 13.520 -4.136 1.00 0.00 N ATOM 3315 N3 G B 7 0.927 14.892 -2.478 1.00 0.00 N ATOM 3316 C4 G B 7 1.072 15.192 -1.170 1.00 0.00 C ATOM 3317 1H5* G B 7 0.260 19.369 -4.153 1.00 0.00 H ATOM 3318 2H5* G B 7 0.459 20.710 -3.006 1.00 0.00 H ATOM 3319 H4* G B 7 -1.465 19.265 -2.471 1.00 0.00 H ATOM 3320 H3* G B 7 0.727 19.395 -0.417 1.00 0.00 H ATOM 3321 H1* G B 7 -1.588 16.400 -1.155 1.00 0.00 H ATOM 3322 H8 G B 7 0.427 16.737 1.585 1.00 0.00 H ATOM 3323 H1 G B 7 3.271 12.627 -2.431 1.00 0.00 H ATOM 3324 1H2 G B 7 1.103 13.930 -4.792 1.00 0.00 H ATOM 3325 2H2 G B 7 2.391 12.801 -4.442 1.00 0.00 H ATOM 3326 1H2* G B 7 -0.691 18.008 0.961 1.00 0.00 H ATOM 3327 2H2* G B 7 -2.101 18.328 -0.038 1.00 0.00 H ATOM 3328 P T B 8 -2.255 20.614 0.530 1.00 0.00 P ATOM 3329 O1P T B 8 -3.392 19.950 -0.154 1.00 0.00 O ATOM 3330 O2P T B 8 -2.402 22.014 1.003 1.00 0.00 O ATOM 3331 O5* T B 8 -1.823 19.721 1.775 1.00 0.00 O ATOM 3332 C5* T B 8 -2.640 18.641 2.225 1.00 0.00 C ATOM 3333 C4* T B 8 -2.066 18.044 3.485 1.00 0.00 C ATOM 3334 O4* T B 8 -0.859 17.316 3.148 1.00 0.00 O ATOM 3335 C3* T B 8 -1.680 19.083 4.533 1.00 0.00 C ATOM 3336 O3* T B 8 -2.616 19.073 5.616 1.00 0.00 O ATOM 3337 C2* T B 8 -0.311 18.642 5.011 1.00 0.00 C ATOM 3338 C1* T B 8 0.249 17.796 3.890 1.00 0.00 C ATOM 3339 N1 T B 8 1.114 18.544 2.978 1.00 0.00 N ATOM 3340 C2 T B 8 2.399 18.116 2.736 1.00 0.00 C ATOM 3341 O2 T B 8 2.874 17.112 3.239 1.00 0.00 O ATOM 3342 N3 T B 8 3.113 18.916 1.880 1.00 0.00 N ATOM 3343 C4 T B 8 2.676 20.068 1.259 1.00 0.00 C ATOM 3344 O4 T B 8 3.429 20.686 0.511 1.00 0.00 O ATOM 3345 C5 T B 8 1.313 20.450 1.559 1.00 0.00 C ATOM 3346 C5M T B 8 0.759 21.698 0.948 1.00 0.00 C ATOM 3347 C6 T B 8 0.607 19.673 2.391 1.00 0.00 C ATOM 3348 1H5* T B 8 -2.684 17.877 1.468 1.00 0.00 H ATOM 3349 2H5* T B 8 -3.648 18.997 2.424 1.00 0.00 H ATOM 3350 H4* T B 8 -2.836 17.419 3.929 1.00 0.00 H ATOM 3351 H3* T B 8 -1.655 20.078 4.101 1.00 0.00 H ATOM 3352 1H2* T B 8 0.317 19.493 5.233 1.00 0.00 H ATOM 3353 2H2* T B 8 -0.380 18.056 5.908 1.00 0.00 H ATOM 3354 H1* T B 8 0.801 16.938 4.279 1.00 0.00 H ATOM 3355 H3 T B 8 4.063 18.633 1.684 1.00 0.00 H ATOM 3356 1H5M T B 8 0.290 22.304 1.722 1.00 0.00 H ATOM 3357 2H5M T B 8 1.566 22.265 0.483 1.00 0.00 H ATOM 3358 3H5M T B 8 0.018 21.435 0.193 1.00 0.00 H ATOM 3359 H6 T B 8 -0.427 19.939 2.614 1.00 0.00 H ATOM 3360 P G B 9 -2.740 20.361 6.571 1.00 0.00 P ATOM 3361 O1P G B 9 -1.686 21.323 6.159 1.00 0.00 O ATOM 3362 O2P G B 9 -2.800 19.898 7.982 1.00 0.00 O ATOM 3363 O5* G B 9 -4.153 20.994 6.191 1.00 0.00 O ATOM 3364 C5* G B 9 -5.266 20.892 7.078 1.00 0.00 C ATOM 3365 C4* G B 9 -6.138 19.721 6.689 1.00 0.00 C ATOM 3366 O4* G B 9 -7.084 20.160 5.690 1.00 0.00 O ATOM 3367 C3* G B 9 -5.381 18.535 6.075 1.00 0.00 C ATOM 3368 O3* G B 9 -5.443 17.387 6.929 1.00 0.00 O ATOM 3369 C2* G B 9 -6.126 18.245 4.787 1.00 0.00 C ATOM 3370 C1* G B 9 -6.742 19.579 4.454 1.00 0.00 C ATOM 3371 N9 G B 9 -5.871 20.515 3.754 1.00 0.00 N ATOM 3372 C8 G B 9 -4.501 20.513 3.746 1.00 0.00 C ATOM 3373 N7 G B 9 -3.987 21.475 3.030 1.00 0.00 N ATOM 3374 C5 G B 9 -5.090 22.159 2.539 1.00 0.00 C ATOM 3375 C6 G B 9 -5.165 23.301 1.699 1.00 0.00 C ATOM 3376 O6 G B 9 -4.239 23.956 1.204 1.00 0.00 O ATOM 3377 N1 G B 9 -6.484 23.667 1.449 1.00 0.00 N ATOM 3378 C2 G B 9 -7.591 23.018 1.943 1.00 0.00 C ATOM 3379 N2 G B 9 -8.780 23.529 1.594 1.00 0.00 N ATOM 3380 N3 G B 9 -7.534 21.950 2.722 1.00 0.00 N ATOM 3381 C4 G B 9 -6.262 21.579 2.977 1.00 0.00 C ATOM 3382 1H5* G B 9 -5.858 21.808 7.031 1.00 0.00 H ATOM 3383 2H5* G B 9 -4.909 20.750 8.098 1.00 0.00 H ATOM 3384 H4* G B 9 -6.616 19.358 7.594 1.00 0.00 H ATOM 3385 H3* G B 9 -4.342 18.788 5.890 1.00 0.00 H ATOM 3386 H1* G B 9 -7.647 19.446 3.881 1.00 0.00 H ATOM 3387 H8 G B 9 -3.907 19.783 4.280 1.00 0.00 H ATOM 3388 H1 G B 9 -6.640 24.472 0.860 1.00 0.00 H ATOM 3389 1H2 G B 9 -9.632 23.097 1.926 1.00 0.00 H ATOM 3390 2H2 G B 9 -8.827 24.348 1.005 1.00 0.00 H ATOM 3391 1H2* G B 9 -5.455 17.891 4.008 1.00 0.00 H ATOM 3392 2H2* G B 9 -6.880 17.478 4.939 1.00 0.00 H ATOM 3393 P T B 10 -5.755 15.936 6.302 1.00 0.00 P ATOM 3394 O1P T B 10 -5.941 14.977 7.420 1.00 0.00 O ATOM 3395 O2P T B 10 -4.726 15.664 5.266 1.00 0.00 O ATOM 3396 O5* T B 10 -7.155 16.118 5.563 1.00 0.00 O ATOM 3397 C5* T B 10 -8.318 15.416 6.003 1.00 0.00 C ATOM 3398 C4* T B 10 -9.563 16.132 5.536 1.00 0.00 C ATOM 3399 O4* T B 10 -10.341 16.542 6.675 1.00 0.00 O ATOM 3400 C3* T B 10 -9.309 17.415 4.762 1.00 0.00 C ATOM 3401 O3* T B 10 -10.408 17.697 3.892 1.00 0.00 O ATOM 3402 C2* T B 10 -9.195 18.454 5.860 1.00 0.00 C ATOM 3403 C1* T B 10 -9.975 17.865 7.029 1.00 0.00 C ATOM 3404 N1 T B 10 -9.234 17.792 8.290 1.00 0.00 N ATOM 3405 C2 T B 10 -9.919 17.944 9.473 1.00 0.00 C ATOM 3406 O2 T B 10 -11.116 18.170 9.526 1.00 0.00 O ATOM 3407 N3 T B 10 -9.149 17.821 10.598 1.00 0.00 N ATOM 3408 C4 T B 10 -7.796 17.559 10.653 1.00 0.00 C ATOM 3409 O4 T B 10 -7.238 17.456 11.742 1.00 0.00 O ATOM 3410 C5 T B 10 -7.141 17.414 9.374 1.00 0.00 C ATOM 3411 C5M T B 10 -5.712 16.973 9.352 1.00 0.00 C ATOM 3412 C6 T B 10 -7.884 17.559 8.261 1.00 0.00 C ATOM 3413 1H5* T B 10 -8.325 15.363 7.092 1.00 0.00 H ATOM 3414 2H5* T B 10 -8.312 14.405 5.596 1.00 0.00 H ATOM 3415 H4* T B 10 -10.098 15.471 4.865 1.00 0.00 H ATOM 3416 H3* T B 10 -8.401 17.346 4.178 1.00 0.00 H ATOM 3417 1H2* T B 10 -8.161 18.654 6.111 1.00 0.00 H ATOM 3418 2H2* T B 10 -9.649 19.390 5.560 1.00 0.00 H ATOM 3419 H1* T B 10 -10.875 18.425 7.198 1.00 0.00 H ATOM 3420 H3 T B 10 -9.620 17.942 11.484 1.00 0.00 H ATOM 3421 1H5M T B 10 -5.357 16.928 8.324 1.00 0.00 H ATOM 3422 2H5M T B 10 -5.104 17.681 9.916 1.00 0.00 H ATOM 3423 3H5M T B 10 -5.632 15.987 9.806 1.00 0.00 H ATOM 3424 H6 T B 10 -7.400 17.518 7.283 1.00 0.00 H ATOM 3425 P G B 11 -10.128 18.308 2.432 1.00 0.00 P ATOM 3426 O1P G B 11 -11.153 17.772 1.499 1.00 0.00 O ATOM 3427 O2P G B 11 -8.687 18.104 2.133 1.00 0.00 O ATOM 3428 O5* G B 11 -10.385 19.869 2.615 1.00 0.00 O ATOM 3429 C5* G B 11 -11.668 20.436 2.350 1.00 0.00 C ATOM 3430 C4* G B 11 -12.540 20.361 3.582 1.00 0.00 C ATOM 3431 O4* G B 11 -13.927 20.451 3.173 1.00 0.00 O ATOM 3432 C3* G B 11 -12.426 19.069 4.388 1.00 0.00 C ATOM 3433 O3* G B 11 -11.582 19.242 5.528 1.00 0.00 O ATOM 3434 C2* G B 11 -13.851 18.810 4.824 1.00 0.00 C ATOM 3435 C1* G B 11 -14.601 19.282 3.599 1.00 0.00 C ATOM 3436 N9 G B 11 -14.557 18.313 2.516 1.00 0.00 N ATOM 3437 C8 G B 11 -13.962 17.083 2.577 1.00 0.00 C ATOM 3438 N7 G B 11 -14.045 16.412 1.461 1.00 0.00 N ATOM 3439 C5 G B 11 -14.748 17.255 0.609 1.00 0.00 C ATOM 3440 C6 G B 11 -15.146 17.073 -0.740 1.00 0.00 C ATOM 3441 O6 G B 11 -14.952 16.098 -1.478 1.00 0.00 O ATOM 3442 N1 G B 11 -15.841 18.179 -1.221 1.00 0.00 N ATOM 3443 C2 G B 11 -16.116 19.314 -0.497 1.00 0.00 C ATOM 3444 N2 G B 11 -16.798 20.271 -1.140 1.00 0.00 N ATOM 3445 N3 G B 11 -15.749 19.496 0.762 1.00 0.00 N ATOM 3446 C4 G B 11 -15.074 18.434 1.249 1.00 0.00 C ATOM 3447 1H5* G B 11 -12.149 19.888 1.539 1.00 0.00 H ATOM 3448 2H5* G B 11 -11.553 21.479 2.056 1.00 0.00 H ATOM 3449 H4* G B 11 -12.239 21.161 4.252 1.00 0.00 H ATOM 3450 H3* G B 11 -12.040 18.256 3.775 1.00 0.00 H ATOM 3451 H1* G B 11 -15.638 19.532 3.824 1.00 0.00 H ATOM 3452 H8 G B 11 -13.482 16.709 3.472 1.00 0.00 H ATOM 3453 H1 G B 11 -16.168 18.145 -2.175 1.00 0.00 H ATOM 3454 1H2 G B 11 -17.034 21.132 -0.666 1.00 0.00 H ATOM 3455 2H2 G B 11 -17.078 20.129 -2.101 1.00 0.00 H ATOM 3456 H3T G B 11 -12.112 19.039 6.303 1.00 0.00 H ATOM 3457 1H2* G B 11 -14.006 17.754 5.021 1.00 0.00 H ATOM 3458 2H2* G B 11 -14.088 19.342 5.735 1.00 0.00 H TER 3459 G B 11 ENDMDL MASTER 255 0 0 7 12 0 0 634570 20 0 17 END theseus_src/examples/cytc.aln000644 000765 000765 00000003152 12153671503 017775 0ustar00theobaltheobal000000 000000 CLUSTAL W (1.81) multiple sequence alignment d1yeb__.pdb TEFKAGSAKKGATLFKTRCQQCHTIEEGGPNKVGPNLHGIFGRHSGQVKGYSYTDANINK d1cih__.pdb TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGAHSGQAEGYSYTDAIIKK d1crj__.pdb TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDAIIKK d1csx__.pdb TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKK d1csu__.pdb TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKK d1kyow_.pdb TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKK d1u74d_.pdb TEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKK d1m60a_.pdb -----GDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNK d2pcbb_.pdb -----GDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNK d1lfma_.pdb -----GDVAKGKKTFVQKCAQCHTVENGGKHKVGPNLWGLFGRKTGQAEGYSYTDANKSK *.. ** . * .* ****:*:** :*.****.*:** ::**. *::**** .* d1yeb__.pdb NVKWDEDSMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKACE- d1cih__.pdb NVLWDENNMSEYLTNPKKYIPGTKMASGGLKKEKDRNDLITYLKKAAE- d1crj__.pdb NVLWDENNMSEFLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKATE- d1csx__.pdb NVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDSITYLKKATE- d1csu__.pdb NVLWDENNMSEYLTNPKKYIPGTKMAFGGCKKEKDRNDLITYLKKATE- d1kyow_.pdb NVLWDENNMSEYLTNPXKYIPGTKMAFGGLKKEKDRNDLITYLKKACE- d1u74d_.pdb NVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKASE- d1m60a_.pdb GITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE d2pcbb_.pdb GITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE d1lfma_.pdb GIVWNNDTLMEYLENPKKYIPGTKMIFAGIKKKGERQDLVAYLKSATS- .: *.::.: *:* ** ******** .* **: :*:* ::***.* . theseus_src/examples/cytc.filemap000644 000765 000765 00000000307 12153671503 020637 0ustar00theobaltheobal000000 000000 d1cih__.pdb d1cih__ d1crj__.pdb d1crj__ d1csu__.pdb d1csu__ d1csx__.pdb d1csx__ d1kyow_.pdb d1kyow_ d1lfma_.pdb d1lfma_ d1m60a_.pdb d1m60a_ d1u74d_.pdb d1u74d_ d1yeb__.pdb d1yeb__ d2pcbb_.pdb d2pcbb_theseus_src/examples/d1cih__.pdb000644 000765 000765 00000205033 12153671503 020316 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1cih__ [15836] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1cih__ REMARK 99 ASTRAL SCOP-sun: 15836 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1cih REMARK 99 ASTRAL Source-PDB-REVDAT: 20-JUL-95 REMARK 99 ASTRAL Region: - REMARK 99 ASTRAL ASTRAL-SPACI: 0.48 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.48 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N THR -5 5.488 12.163 -8.750 1.00 59.19 1CIH 205 ATOM 2 CA THR -5 5.082 11.692 -7.400 1.00 58.13 1CIH 206 ATOM 3 C THR -5 3.571 11.535 -7.396 1.00 58.19 1CIH 207 ATOM 4 O THR -5 3.030 10.887 -8.331 1.00 58.97 1CIH 208 ATOM 5 CB THR -5 5.678 12.662 -6.325 1.00 59.04 1CIH 209 ATOM 6 OG1 THR -5 5.303 14.048 -6.644 1.00 57.37 1CIH 210 ATOM 7 CG2 THR -5 7.197 12.481 -6.161 1.00 58.80 1CIH 211 ATOM 8 N GLU -4 2.914 12.074 -6.409 1.00 56.45 1CIH 212 ATOM 9 CA GLU -4 1.466 12.086 -6.209 1.00 55.69 1CIH 213 ATOM 10 C GLU -4 1.120 13.440 -5.541 1.00 53.76 1CIH 214 ATOM 11 O GLU -4 0.076 13.695 -4.943 1.00 53.88 1CIH 215 ATOM 12 CB GLU -4 0.863 10.938 -5.421 1.00 59.21 1CIH 216 ATOM 13 CG GLU -4 0.949 9.520 -6.003 1.00 60.94 1CIH 217 ATOM 14 CD GLU -4 0.377 8.385 -5.216 1.00 62.38 1CIH 218 ATOM 15 OE1 GLU -4 -0.800 8.598 -4.818 1.00 62.66 1CIH 219 ATOM 16 OE2 GLU -4 0.965 7.328 -4.986 1.00 62.84 1CIH 220 ATOM 17 N PHE -3 2.100 14.314 -5.678 1.00 51.42 1CIH 221 ATOM 18 CA PHE -3 2.175 15.696 -5.253 1.00 47.43 1CIH 222 ATOM 19 C PHE -3 2.376 16.450 -6.621 1.00 45.14 1CIH 223 ATOM 20 O PHE -3 3.300 15.994 -7.327 1.00 45.13 1CIH 224 ATOM 21 CB PHE -3 3.266 16.120 -4.282 1.00 40.18 1CIH 225 ATOM 22 CG PHE -3 3.662 17.576 -4.343 1.00 38.10 1CIH 226 ATOM 23 CD1 PHE -3 2.822 18.572 -3.837 1.00 37.73 1CIH 227 ATOM 24 CD2 PHE -3 4.847 17.964 -4.966 1.00 36.34 1CIH 228 ATOM 25 CE1 PHE -3 3.158 19.913 -3.918 1.00 35.19 1CIH 229 ATOM 26 CE2 PHE -3 5.222 19.297 -5.073 1.00 38.06 1CIH 230 ATOM 27 CZ PHE -3 4.366 20.297 -4.534 1.00 39.26 1CIH 231 ATOM 28 N LYS -2 1.526 17.429 -6.819 1.00 41.95 1CIH 232 ATOM 29 CA LYS -2 1.615 18.244 -8.054 1.00 39.44 1CIH 233 ATOM 30 C LYS -2 1.834 19.669 -7.519 1.00 37.90 1CIH 234 ATOM 31 O LYS -2 1.079 20.034 -6.587 1.00 38.07 1CIH 235 ATOM 32 CB LYS -2 0.421 18.258 -8.945 1.00 39.24 1CIH 236 ATOM 33 CG LYS -2 0.068 17.112 -9.848 1.00 44.28 1CIH 237 ATOM 34 CD LYS -2 0.688 17.091 -11.224 1.00 43.85 1CIH 238 ATOM 35 CE LYS -2 -0.143 17.615 -12.354 1.00 42.86 1CIH 239 ATOM 36 NZ LYS -2 -1.516 17.052 -12.345 1.00 46.69 1CIH 240 ATOM 37 N ALA -1 2.774 20.391 -8.097 1.00 34.90 1CIH 241 ATOM 38 CA ALA -1 3.039 21.768 -7.669 1.00 32.12 1CIH 242 ATOM 39 C ALA -1 1.769 22.612 -7.869 1.00 31.19 1CIH 243 ATOM 40 O ALA -1 0.953 22.394 -8.803 1.00 29.78 1CIH 244 ATOM 41 CB ALA -1 4.194 22.414 -8.400 1.00 31.09 1CIH 245 ATOM 42 N GLY 1 1.707 23.597 -6.956 1.00 27.79 1CIH 246 ATOM 43 CA GLY 1 0.625 24.526 -6.912 1.00 22.95 1CIH 247 ATOM 44 C GLY 1 1.108 25.959 -6.856 1.00 22.95 1CIH 248 ATOM 45 O GLY 1 2.141 26.370 -7.406 1.00 23.26 1CIH 249 ATOM 46 N SER 2 0.334 26.771 -6.139 1.00 20.56 1CIH 250 ATOM 47 CA SER 2 0.638 28.188 -6.009 1.00 19.63 1CIH 251 ATOM 48 C SER 2 1.427 28.414 -4.718 1.00 20.50 1CIH 252 ATOM 49 O SER 2 0.824 28.092 -3.675 1.00 20.13 1CIH 253 ATOM 50 CB SER 2 -0.662 28.986 -5.971 1.00 18.85 1CIH 254 ATOM 51 OG SER 2 -0.350 30.335 -5.642 1.00 17.96 1CIH 255 ATOM 52 N ALA 3 2.642 28.907 -4.827 1.00 20.27 1CIH 256 ATOM 53 CA ALA 3 3.456 29.250 -3.659 1.00 21.35 1CIH 257 ATOM 54 C ALA 3 2.803 30.467 -2.982 1.00 20.65 1CIH 258 ATOM 55 O ALA 3 2.898 30.598 -1.738 1.00 23.63 1CIH 259 ATOM 56 CB ALA 3 4.900 29.616 -3.960 1.00 24.91 1CIH 260 ATOM 57 N LYS 4 2.228 31.348 -3.775 1.00 18.31 1CIH 261 ATOM 58 CA LYS 4 1.590 32.542 -3.189 1.00 18.94 1CIH 262 ATOM 59 C LYS 4 0.451 32.094 -2.292 1.00 18.63 1CIH 263 ATOM 60 O LYS 4 0.253 32.509 -1.142 1.00 18.88 1CIH 264 ATOM 61 CB LYS 4 1.108 33.514 -4.276 1.00 23.44 1CIH 265 ATOM 62 CG LYS 4 2.292 34.379 -4.725 1.00 28.36 1CIH 266 ATOM 63 CD LYS 4 2.059 35.203 -5.961 1.00 32.82 1CIH 267 ATOM 64 CE LYS 4 3.381 35.916 -6.367 1.00 33.00 1CIH 268 ATOM 65 NZ LYS 4 2.997 36.978 -7.357 1.00 35.12 1CIH 269 ATOM 66 N LYS 5 -0.319 31.156 -2.839 1.00 17.62 1CIH 270 ATOM 67 CA LYS 5 -1.482 30.628 -2.083 1.00 18.88 1CIH 271 ATOM 68 C LYS 5 -1.059 29.868 -0.827 1.00 16.41 1CIH 272 ATOM 69 O LYS 5 -1.619 29.938 0.270 1.00 14.83 1CIH 273 ATOM 70 CB LYS 5 -2.371 29.808 -3.040 1.00 16.00 1CIH 274 ATOM 71 CG LYS 5 -3.735 29.532 -2.354 1.00 25.47 1CIH 275 ATOM 72 CD LYS 5 -4.954 29.727 -3.220 1.00 27.08 1CIH 276 ATOM 73 CE LYS 5 -6.313 29.401 -2.622 1.00 27.18 1CIH 277 ATOM 74 NZ LYS 5 -6.392 29.521 -1.115 1.00 31.80 1CIH 278 ATOM 75 N GLY 6 0.018 29.153 -1.016 1.00 17.31 1CIH 279 ATOM 76 CA GLY 6 0.661 28.302 0.015 1.00 18.21 1CIH 280 ATOM 77 C GLY 6 1.189 29.201 1.101 1.00 17.07 1CIH 281 ATOM 78 O GLY 6 1.001 28.765 2.258 1.00 17.00 1CIH 282 ATOM 79 N ALA 7 1.751 30.337 0.765 1.00 16.33 1CIH 283 ATOM 80 CA ALA 7 2.267 31.252 1.844 1.00 15.65 1CIH 284 ATOM 81 C ALA 7 1.201 31.703 2.812 1.00 15.78 1CIH 285 ATOM 82 O ALA 7 1.409 31.785 4.055 1.00 14.52 1CIH 286 ATOM 83 CB ALA 7 2.993 32.409 1.171 1.00 14.06 1CIH 287 ATOM 84 N THR 8 -0.008 31.971 2.323 1.00 15.18 1CIH 288 ATOM 85 CA THR 8 -1.146 32.423 3.130 1.00 16.72 1CIH 289 ATOM 86 C THR 8 -1.882 31.294 3.829 1.00 16.98 1CIH 290 ATOM 87 O THR 8 -2.516 31.552 4.874 1.00 18.41 1CIH 291 ATOM 88 CB THR 8 -2.049 33.463 2.342 1.00 21.63 1CIH 292 ATOM 89 OG1 THR 8 -2.583 32.647 1.242 1.00 22.23 1CIH 293 ATOM 90 CG2 THR 8 -1.196 34.613 1.761 1.00 22.64 1CIH 294 ATOM 91 N LEU 9 -1.777 30.083 3.323 1.00 15.15 1CIH 295 ATOM 92 CA LEU 9 -2.345 28.939 4.009 1.00 16.26 1CIH 296 ATOM 93 C LEU 9 -1.401 28.738 5.204 1.00 13.58 1CIH 297 ATOM 94 O LEU 9 -1.863 28.503 6.340 1.00 13.79 1CIH 298 ATOM 95 CB LEU 9 -2.410 27.728 3.090 1.00 19.71 1CIH 299 ATOM 96 CG LEU 9 -3.587 27.704 2.118 1.00 23.30 1CIH 300 ATOM 97 CD1 LEU 9 -3.256 26.902 0.877 1.00 25.10 1CIH 301 ATOM 98 CD2 LEU 9 -4.767 27.071 2.854 1.00 24.33 1CIH 302 ATOM 99 N PHE 10 -0.100 28.860 4.968 1.00 14.86 1CIH 303 ATOM 100 CA PHE 10 0.884 28.669 6.109 1.00 14.16 1CIH 304 ATOM 101 C PHE 10 0.564 29.617 7.258 1.00 14.07 1CIH 305 ATOM 102 O PHE 10 0.418 29.320 8.484 1.00 13.03 1CIH 306 ATOM 103 CB PHE 10 2.322 28.772 5.576 1.00 16.64 1CIH 307 ATOM 104 CG PHE 10 3.309 28.450 6.701 1.00 15.14 1CIH 308 ATOM 105 CD1 PHE 10 3.718 29.484 7.540 1.00 17.16 1CIH 309 ATOM 106 CD2 PHE 10 3.696 27.147 6.928 1.00 19.12 1CIH 310 ATOM 107 CE1 PHE 10 4.589 29.204 8.597 1.00 19.69 1CIH 311 ATOM 108 CE2 PHE 10 4.618 26.864 7.970 1.00 19.94 1CIH 312 ATOM 109 CZ PHE 10 5.066 27.904 8.779 1.00 14.61 1CIH 313 ATOM 110 N LYS 11 0.366 30.876 6.839 1.00 14.46 1CIH 314 ATOM 111 CA LYS 11 0.095 31.925 7.822 1.00 16.53 1CIH 315 ATOM 112 C LYS 11 -1.156 31.647 8.597 1.00 18.40 1CIH 316 ATOM 113 O LYS 11 -1.188 31.759 9.867 1.00 22.78 1CIH 317 ATOM 114 CB LYS 11 0.158 33.272 7.160 1.00 21.13 1CIH 318 ATOM 115 CG LYS 11 1.572 33.709 6.656 1.00 28.03 1CIH 319 ATOM 116 CD LYS 11 1.345 35.076 5.953 1.00 31.43 1CIH 320 ATOM 117 CE LYS 11 2.404 35.371 4.930 1.00 34.31 1CIH 321 ATOM 118 NZ LYS 11 2.128 36.659 4.230 1.00 36.35 1CIH 322 ATOM 119 N THR 12 -2.230 31.220 8.002 1.00 17.11 1CIH 323 ATOM 120 CA THR 12 -3.531 30.964 8.615 1.00 18.18 1CIH 324 ATOM 121 C THR 12 -3.658 29.593 9.244 1.00 17.47 1CIH 325 ATOM 122 O THR 12 -4.578 29.519 10.053 1.00 18.43 1CIH 326 ATOM 123 CB THR 12 -4.719 31.263 7.597 1.00 19.93 1CIH 327 ATOM 124 OG1 THR 12 -4.641 30.390 6.414 1.00 20.69 1CIH 328 ATOM 125 CG2 THR 12 -4.749 32.658 6.982 1.00 21.08 1CIH 329 ATOM 126 N ARG 13 -2.855 28.616 8.906 1.00 16.77 1CIH 330 ATOM 127 CA ARG 13 -2.960 27.264 9.466 1.00 18.03 1CIH 331 ATOM 128 C ARG 13 -1.719 26.716 10.164 1.00 15.57 1CIH 332 ATOM 129 O ARG 13 -1.790 25.646 10.833 1.00 15.98 1CIH 333 ATOM 130 CB ARG 13 -3.293 26.201 8.410 1.00 22.97 1CIH 334 ATOM 131 CG ARG 13 -4.517 26.482 7.544 1.00 30.85 1CIH 335 ATOM 132 CD ARG 13 -5.738 26.207 8.379 1.00 37.80 1CIH 336 ATOM 133 NE ARG 13 -6.265 24.878 8.090 1.00 44.98 1CIH 337 ATOM 134 CZ ARG 13 -7.168 24.260 8.828 1.00 49.30 1CIH 338 ATOM 135 NH1 ARG 13 -7.655 24.874 9.925 1.00 53.58 1CIH 339 ATOM 136 NH2 ARG 13 -7.631 23.054 8.532 1.00 50.78 1CIH 340 ATOM 137 N CYS 14 -0.562 27.295 10.011 1.00 13.89 1CIH 341 ATOM 138 CA CYS 14 0.635 26.727 10.640 1.00 12.86 1CIH 342 ATOM 139 C CYS 14 1.391 27.725 11.486 1.00 12.71 1CIH 343 ATOM 140 O CYS 14 2.110 27.266 12.468 1.00 11.93 1CIH 344 ATOM 141 CB CYS 14 1.593 26.201 9.532 1.00 16.88 1CIH 345 ATOM 142 SG CYS 14 0.851 25.281 8.138 1.00 12.52 1 1CIH 346 ATOM 143 N LEU 15 1.371 28.994 11.123 1.00 13.51 1CIH 347 ATOM 144 CA LEU 15 2.163 30.033 11.826 1.00 13.32 1CIH 348 ATOM 145 C LEU 15 1.929 30.117 13.328 1.00 12.27 1CIH 349 ATOM 146 O LEU 15 2.809 30.473 14.098 1.00 10.96 1CIH 350 ATOM 147 CB LEU 15 1.986 31.332 11.028 1.00 12.32 1CIH 351 ATOM 148 CG LEU 15 2.655 32.567 11.625 1.00 15.33 1CIH 352 ATOM 149 CD1 LEU 15 4.164 32.389 11.532 1.00 19.49 1CIH 353 ATOM 150 CD2 LEU 15 2.161 33.829 10.944 1.00 16.37 1CIH 354 ATOM 151 N GLN 16 0.704 29.763 13.726 1.00 12.52 1CIH 355 ATOM 152 CA GLN 16 0.370 29.744 15.166 1.00 12.75 1CIH 356 ATOM 153 C GLN 16 1.424 28.906 15.899 1.00 15.09 1CIH 357 ATOM 154 O GLN 16 1.883 29.304 17.025 1.00 16.43 1CIH 358 ATOM 155 CB GLN 16 -1.034 29.169 15.334 1.00 16.58 1CIH 359 ATOM 156 CG GLN 16 -1.364 28.930 16.842 1.00 21.06 1CIH 360 ATOM 157 CD GLN 16 -2.513 27.944 17.008 1.00 23.41 1CIH 361 ATOM 158 OE1 GLN 16 -3.198 27.571 16.033 1.00 21.87 1CIH 362 ATOM 159 NE2 GLN 16 -2.718 27.529 18.243 1.00 20.72 1CIH 363 ATOM 160 N CYS 17 1.853 27.774 15.310 1.00 13.01 1CIH 364 ATOM 161 CA CYS 17 2.797 26.936 16.034 1.00 13.39 1CIH 365 ATOM 162 C CYS 17 4.152 26.771 15.429 1.00 14.22 1CIH 366 ATOM 163 O CYS 17 4.989 26.107 16.086 1.00 15.80 1CIH 367 ATOM 164 CB CYS 17 2.197 25.459 16.160 1.00 14.36 1CIH 368 ATOM 165 SG CYS 17 0.546 25.550 16.963 1.00 14.64 1 1CIH 369 ATOM 166 N HIS 18 4.368 27.282 14.230 1.00 13.76 3 1CIH 370 ATOM 167 CA HIS 18 5.694 27.027 13.593 1.00 13.61 3 1CIH 371 ATOM 168 C HIS 18 6.274 28.222 12.829 1.00 15.14 3 1CIH 372 ATOM 169 O HIS 18 5.607 29.153 12.413 1.00 16.08 3 1CIH 373 ATOM 170 CB HIS 18 5.550 25.914 12.520 1.00 12.38 3 1CIH 374 ATOM 171 CG HIS 18 5.203 24.523 12.887 1.00 11.04 3 1CIH 375 ATOM 172 ND1 HIS 18 6.089 23.616 13.384 1.00 12.69 3 1CIH 376 ATOM 173 CD2 HIS 18 4.028 23.873 12.794 1.00 11.57 3 1CIH 377 ATOM 174 CE1 HIS 18 5.491 22.445 13.544 1.00 12.51 3 1CIH 378 ATOM 175 NE2 HIS 18 4.191 22.577 13.195 1.00 12.66 3 1CIH 379 ATOM 176 N THR 19 7.580 28.144 12.743 1.00 15.72 1CIH 380 ATOM 177 CA THR 19 8.413 29.119 11.978 1.00 15.61 1CIH 381 ATOM 178 C THR 19 9.027 28.264 10.887 1.00 14.51 1CIH 382 ATOM 179 O THR 19 9.103 27.030 10.973 1.00 14.13 1CIH 383 ATOM 180 CB THR 19 9.420 29.989 12.806 1.00 13.21 1CIH 384 ATOM 181 OG1 THR 19 10.399 29.075 13.329 1.00 16.24 1CIH 385 ATOM 182 CG2 THR 19 8.731 30.837 13.892 1.00 14.83 1CIH 386 ATOM 183 N VAL 20 9.409 28.980 9.794 1.00 15.72 1CIH 387 ATOM 184 CA VAL 20 10.003 28.215 8.670 1.00 15.66 1CIH 388 ATOM 185 C VAL 20 11.395 28.772 8.323 1.00 16.43 1CIH 389 ATOM 186 O VAL 20 12.192 27.998 7.756 1.00 18.98 1CIH 390 ATOM 187 CB VAL 20 8.971 28.237 7.532 1.00 19.13 1CIH 391 ATOM 188 CG1 VAL 20 8.765 29.628 6.938 1.00 17.17 1CIH 392 ATOM 189 CG2 VAL 20 9.251 27.281 6.384 1.00 21.15 1CIH 393 ATOM 190 N GLU 21 11.675 29.978 8.643 1.00 16.60 1CIH 394 ATOM 191 CA GLU 21 12.956 30.629 8.296 1.00 19.73 1CIH 395 ATOM 192 C GLU 21 14.174 30.040 8.964 1.00 19.75 1CIH 396 ATOM 193 O GLU 21 14.117 29.544 10.055 1.00 16.53 1CIH 397 ATOM 194 CB GLU 21 12.880 32.102 8.690 1.00 24.59 1CIH 398 ATOM 195 CG GLU 21 12.587 32.169 10.242 1.00 32.91 1CIH 399 ATOM 196 CD GLU 21 11.098 32.248 10.523 1.00 36.05 1CIH 400 ATOM 197 OE1 GLU 21 10.211 31.887 9.747 1.00 35.89 1CIH 401 ATOM 198 OE2 GLU 21 10.922 32.760 11.666 1.00 38.70 1CIH 402 ATOM 199 N LYS 22 15.337 30.195 8.322 1.00 21.14 1CIH 403 ATOM 200 CA LYS 22 16.599 29.673 8.937 1.00 22.79 1CIH 404 ATOM 201 C LYS 22 16.843 30.558 10.142 1.00 20.76 1CIH 405 ATOM 202 O LYS 22 16.728 31.795 10.077 1.00 21.79 1CIH 406 ATOM 203 CB LYS 22 17.758 29.677 7.955 1.00 27.40 1CIH 407 ATOM 204 CG LYS 22 19.114 29.447 8.611 1.00 31.63 1CIH 408 ATOM 205 CD LYS 22 20.117 28.797 7.663 1.00 33.50 1CIH 409 ATOM 206 CE LYS 22 21.243 28.144 8.499 1.00 26.97 1CIH 410 ATOM 207 NZ LYS 22 20.601 26.948 9.131 1.00 29.72 1CIH 411 ATOM 208 N GLY 23 17.076 29.936 11.315 1.00 24.34 1CIH 412 ATOM 209 CA GLY 23 17.318 30.815 12.506 1.00 21.42 1CIH 413 ATOM 210 C GLY 23 16.079 31.230 13.248 1.00 21.16 1CIH 414 ATOM 211 O GLY 23 16.179 31.981 14.270 1.00 22.04 1CIH 415 ATOM 212 N GLY 24 14.941 30.713 12.841 1.00 18.96 1CIH 416 ATOM 213 CA GLY 24 13.596 30.904 13.426 1.00 18.26 1CIH 417 ATOM 214 C GLY 24 13.503 29.983 14.658 1.00 16.67 1CIH 418 ATOM 215 O GLY 24 14.075 28.901 14.716 1.00 17.14 1CIH 419 ATOM 216 N PRO 25 12.818 30.462 15.665 1.00 16.73 1CIH 420 ATOM 217 CA PRO 25 12.700 29.670 16.902 1.00 17.18 1CIH 421 ATOM 218 C PRO 25 11.646 28.578 16.854 1.00 15.12 1CIH 422 ATOM 219 O PRO 25 10.730 28.526 16.042 1.00 13.73 1CIH 423 ATOM 220 CB PRO 25 12.316 30.725 17.953 1.00 16.82 1CIH 424 ATOM 221 CG PRO 25 11.514 31.686 17.127 1.00 17.62 1CIH 425 ATOM 222 CD PRO 25 12.118 31.751 15.753 1.00 16.07 1CIH 426 ATOM 223 N HIS 26 11.896 27.635 17.769 1.00 15.12 1CIH 427 ATOM 224 CA HIS 26 10.942 26.554 18.037 1.00 13.53 1CIH 428 ATOM 225 C HIS 26 9.841 27.282 18.858 1.00 14.29 1CIH 429 ATOM 226 O HIS 26 10.148 28.246 19.594 1.00 14.22 1CIH 430 ATOM 227 CB HIS 26 11.451 25.408 18.910 1.00 18.65 1CIH 431 ATOM 228 CG HIS 26 12.508 24.592 18.280 1.00 17.33 1CIH 432 ATOM 229 ND1 HIS 26 12.503 24.310 16.916 1.00 19.90 1CIH 433 ATOM 230 CD2 HIS 26 13.599 23.999 18.804 1.00 22.99 1CIH 434 ATOM 231 CE1 HIS 26 13.583 23.573 16.652 1.00 23.35 1CIH 435 ATOM 232 NE2 HIS 26 14.263 23.366 17.812 1.00 21.30 1CIH 436 ATOM 233 N LYS 27 8.614 26.896 18.662 1.00 13.53 1CIH 437 ATOM 234 CA LYS 27 7.423 27.495 19.345 1.00 14.17 1CIH 438 ATOM 235 C LYS 27 6.691 26.277 19.855 1.00 13.99 1CIH 439 ATOM 236 O LYS 27 7.437 25.296 20.315 1.00 12.18 1CIH 440 ATOM 237 CB LYS 27 6.667 28.431 18.464 1.00 14.29 1CIH 441 ATOM 238 CG LYS 27 7.460 29.651 17.920 1.00 14.35 1CIH 442 ATOM 239 CD LYS 27 6.512 30.733 17.374 1.00 19.66 1CIH 443 ATOM 240 CE LYS 27 5.656 30.210 16.228 1.00 20.75 1CIH 444 ATOM 241 NZ LYS 27 4.962 31.325 15.570 1.00 20.67 1CIH 445 ATOM 242 N VAL 28 5.358 26.262 19.746 1.00 13.60 1CIH 446 ATOM 243 CA VAL 28 4.619 25.048 20.171 1.00 13.03 1CIH 447 ATOM 244 C VAL 28 5.173 23.862 19.409 1.00 15.00 1CIH 448 ATOM 245 O VAL 28 5.286 22.735 19.930 1.00 15.31 1CIH 449 ATOM 246 CB VAL 28 3.082 25.301 19.940 1.00 12.21 1CIH 450 ATOM 247 CG1 VAL 28 2.312 23.997 19.972 1.00 11.15 1CIH 451 ATOM 248 CG2 VAL 28 2.575 26.352 20.953 1.00 15.35 1CIH 452 ATOM 249 N GLY 29 5.411 24.121 18.125 1.00 15.47 1CIH 453 ATOM 250 CA GLY 29 5.987 23.139 17.158 1.00 14.66 1CIH 454 ATOM 251 C GLY 29 7.413 23.562 16.795 1.00 14.45 1CIH 455 ATOM 252 O GLY 29 7.799 24.720 17.047 1.00 12.49 1CIH 456 ATOM 253 N PRO 30 8.206 22.636 16.193 1.00 13.61 1CIH 457 ATOM 254 CA PRO 30 9.597 22.966 15.853 1.00 13.27 1CIH 458 ATOM 255 C PRO 30 9.712 23.899 14.625 1.00 11.86 1CIH 459 ATOM 256 O PRO 30 8.759 23.973 13.850 1.00 11.26 1CIH 460 ATOM 257 CB PRO 30 10.196 21.591 15.587 1.00 13.32 1CIH 461 ATOM 258 CG PRO 30 9.082 20.708 15.116 1.00 14.81 1CIH 462 ATOM 259 CD PRO 30 7.850 21.256 15.894 1.00 15.24 1CIH 463 ATOM 260 N ASN 31 10.833 24.594 14.566 1.00 12.51 1CIH 464 ATOM 261 CA ASN 31 11.135 25.418 13.374 1.00 13.42 1CIH 465 ATOM 262 C ASN 31 11.242 24.370 12.226 1.00 13.65 1CIH 466 ATOM 263 O ASN 31 11.692 23.213 12.412 1.00 14.73 1CIH 467 ATOM 264 CB ASN 31 12.367 26.286 13.594 1.00 16.51 1CIH 468 ATOM 265 CG ASN 31 12.902 26.816 12.226 1.00 14.34 1CIH 469 ATOM 266 OD1 ASN 31 13.741 26.048 11.679 1.00 15.61 1CIH 470 ATOM 267 ND2 ASN 31 12.351 27.976 11.929 1.00 14.93 1CIH 471 ATOM 268 N LEU 32 10.750 24.737 11.032 1.00 14.45 1CIH 472 ATOM 269 CA LEU 32 10.695 23.738 9.931 1.00 13.90 1CIH 473 ATOM 270 C LEU 32 11.789 23.974 8.881 1.00 15.05 1CIH 474 ATOM 271 O LEU 32 11.706 23.253 7.852 1.00 16.19 1CIH 475 ATOM 272 CB LEU 32 9.261 23.761 9.371 1.00 14.54 1CIH 476 ATOM 273 CG LEU 32 8.063 23.337 10.210 1.00 15.35 1CIH 477 ATOM 274 CD1 LEU 32 6.715 23.511 9.506 1.00 14.49 1CIH 478 ATOM 275 CD2 LEU 32 8.181 21.834 10.549 1.00 16.00 1CIH 479 ATOM 276 N HIS 33 12.656 24.899 9.093 1.00 15.75 1CIH 480 ATOM 277 CA HIS 33 13.768 25.131 8.096 1.00 16.75 1CIH 481 ATOM 278 C HIS 33 14.505 23.790 7.940 1.00 19.94 1CIH 482 ATOM 279 O HIS 33 14.783 23.039 8.908 1.00 17.86 1CIH 483 ATOM 280 CB HIS 33 14.722 26.249 8.355 1.00 20.51 1CIH 484 ATOM 281 CG HIS 33 15.295 26.834 7.083 1.00 27.50 1CIH 485 ATOM 282 ND1 HIS 33 14.685 27.818 6.366 1.00 27.18 1CIH 486 ATOM 283 CD2 HIS 33 16.461 26.522 6.429 1.00 26.22 1CIH 487 ATOM 284 CE1 HIS 33 15.458 28.115 5.307 1.00 27.94 1CIH 488 ATOM 285 NE2 HIS 33 16.516 27.340 5.341 1.00 24.73 1CIH 489 ATOM 286 N GLY 34 14.752 23.461 6.654 1.00 18.59 1CIH 490 ATOM 287 CA GLY 34 15.430 22.245 6.291 1.00 17.32 1CIH 491 ATOM 288 C GLY 34 14.739 20.963 6.562 1.00 16.58 1CIH 492 ATOM 289 O GLY 34 15.396 19.948 6.507 1.00 17.88 1CIH 493 ATOM 290 N ILE 35 13.403 20.912 6.671 1.00 17.84 1CIH 494 ATOM 291 CA ILE 35 12.634 19.725 6.907 1.00 20.38 1CIH 495 ATOM 292 C ILE 35 12.546 18.690 5.800 1.00 22.10 1CIH 496 ATOM 293 O ILE 35 12.435 17.472 6.067 1.00 22.02 1CIH 497 ATOM 294 CB ILE 35 11.208 20.107 7.463 1.00 21.93 1CIH 498 ATOM 295 CG1 ILE 35 10.485 18.880 8.105 1.00 22.43 1CIH 499 ATOM 296 CG2 ILE 35 10.394 20.747 6.331 1.00 18.22 1CIH 500 ATOM 297 CD1 ILE 35 10.986 18.428 9.510 1.00 19.87 1CIH 501 ATOM 298 N PHE 36 12.639 19.139 4.535 1.00 24.43 1CIH 502 ATOM 299 CA PHE 36 12.549 18.142 3.445 1.00 25.75 1CIH 503 ATOM 300 C PHE 36 13.835 17.295 3.413 1.00 27.30 1CIH 504 ATOM 301 O PHE 36 14.932 17.880 3.414 1.00 27.76 1CIH 505 ATOM 302 CB PHE 36 12.196 18.750 2.066 1.00 27.48 1CIH 506 ATOM 303 CG PHE 36 10.812 19.319 2.083 1.00 22.73 1CIH 507 ATOM 304 CD1 PHE 36 9.714 18.512 1.879 1.00 24.45 1CIH 508 ATOM 305 CD2 PHE 36 10.669 20.679 2.376 1.00 25.87 1CIH 509 ATOM 306 CE1 PHE 36 8.420 19.076 1.974 1.00 26.50 1CIH 510 ATOM 307 CE2 PHE 36 9.377 21.242 2.490 1.00 21.61 1CIH 511 ATOM 308 CZ PHE 36 8.278 20.417 2.266 1.00 22.17 1CIH 512 ATOM 309 N GLY 37 13.611 15.990 3.397 1.00 27.10 1CIH 513 ATOM 310 CA GLY 37 14.748 15.052 3.344 1.00 28.61 1CIH 514 ATOM 311 C GLY 37 15.145 14.607 4.739 1.00 29.29 1CIH 515 ATOM 312 O GLY 37 15.784 13.547 4.867 1.00 31.31 1CIH 516 ATOM 313 N ALA 38 14.753 15.365 5.755 1.00 29.62 1CIH 517 ATOM 314 CA ALA 38 15.079 14.988 7.135 1.00 27.61 1CIH 518 ATOM 315 C ALA 38 14.096 13.965 7.653 1.00 27.22 1CIH 519 ATOM 316 O ALA 38 13.001 13.729 7.130 1.00 25.99 1CIH 520 ATOM 317 CB ALA 38 15.186 16.220 8.037 1.00 30.46 1CIH 521 ATOM 318 N HIS 39 14.541 13.293 8.724 1.00 25.72 1CIH 522 ATOM 319 CA HIS 39 13.660 12.280 9.350 1.00 26.58 1CIH 523 ATOM 320 C HIS 39 12.922 13.087 10.437 1.00 24.41 1CIH 524 ATOM 321 O HIS 39 13.417 14.142 10.879 1.00 26.16 1CIH 525 ATOM 322 CB HIS 39 14.386 11.061 9.943 1.00 28.68 1CIH 526 ATOM 323 CG HIS 39 14.936 10.160 8.866 1.00 32.18 1CIH 527 ATOM 324 ND1 HIS 39 16.058 10.462 8.134 1.00 34.37 1CIH 528 ATOM 325 CD2 HIS 39 14.499 8.978 8.387 1.00 32.77 1CIH 529 ATOM 326 CE1 HIS 39 16.291 9.476 7.268 1.00 32.11 1CIH 530 ATOM 327 NE2 HIS 39 15.359 8.572 7.391 1.00 30.45 1CIH 531 ATOM 328 N SER 40 11.788 12.563 10.817 1.00 23.73 1CIH 532 ATOM 329 CA SER 40 10.946 13.152 11.860 1.00 20.98 1CIH 533 ATOM 330 C SER 40 11.653 13.102 13.224 1.00 20.91 1CIH 534 ATOM 331 O SER 40 12.421 12.206 13.596 1.00 19.51 1CIH 535 ATOM 332 CB SER 40 9.628 12.406 11.873 1.00 25.17 1CIH 536 ATOM 333 OG SER 40 9.721 10.981 12.038 1.00 22.85 1CIH 537 ATOM 334 N GLY 41 11.388 14.133 14.028 1.00 20.70 1CIH 538 ATOM 335 CA GLY 41 11.899 14.254 15.385 1.00 21.06 1CIH 539 ATOM 336 C GLY 41 13.384 14.407 15.560 1.00 21.05 1CIH 540 ATOM 337 O GLY 41 13.916 13.830 16.522 1.00 22.21 1CIH 541 ATOM 338 N GLN 42 14.056 15.211 14.776 1.00 22.08 1CIH 542 ATOM 339 CA GLN 42 15.498 15.401 14.876 1.00 23.13 1CIH 543 ATOM 340 C GLN 42 15.918 16.842 15.018 1.00 22.64 1CIH 544 ATOM 341 O GLN 42 17.158 17.046 15.054 1.00 24.82 1CIH 545 ATOM 342 CB GLN 42 16.241 14.752 13.715 1.00 30.25 1CIH 546 ATOM 343 CG GLN 42 15.875 13.322 13.413 1.00 33.44 1CIH 547 ATOM 344 CD GLN 42 16.669 12.262 14.086 1.00 34.34 1CIH 548 ATOM 345 OE1 GLN 42 16.202 11.115 14.108 1.00 39.53 1CIH 549 ATOM 346 NE2 GLN 42 17.850 12.548 14.606 1.00 35.08 1CIH 550 ATOM 347 N ALA 43 15.012 17.815 15.082 1.00 20.99 1CIH 551 ATOM 348 CA ALA 43 15.477 19.221 15.247 1.00 20.52 1CIH 552 ATOM 349 C ALA 43 16.093 19.311 16.651 1.00 21.18 1CIH 553 ATOM 350 O ALA 43 15.481 18.837 17.668 1.00 21.07 1CIH 554 ATOM 351 CB ALA 43 14.366 20.257 15.097 1.00 18.20 1CIH 555 ATOM 352 N GLU 44 17.235 19.984 16.740 1.00 22.52 1CIH 556 ATOM 353 CA GLU 44 17.803 20.024 18.143 1.00 21.39 1CIH 557 ATOM 354 C GLU 44 17.069 21.065 18.995 1.00 19.59 1CIH 558 ATOM 355 O GLU 44 16.632 22.156 18.646 1.00 17.54 1CIH 559 ATOM 356 CB GLU 44 19.250 20.080 18.200 1.00 24.14 1CIH 560 ATOM 357 CG GLU 44 20.416 20.905 18.350 1.00 35.84 1CIH 561 ATOM 358 CD GLU 44 21.733 20.344 18.808 1.00 40.44 1CIH 562 ATOM 359 OE1 GLU 44 22.092 20.127 19.953 1.00 42.92 1CIH 563 ATOM 360 OE2 GLU 44 22.490 20.095 17.839 1.00 45.44 1CIH 564 ATOM 361 N GLY 45 16.973 20.682 20.263 1.00 17.92 1CIH 565 ATOM 362 CA GLY 45 16.399 21.561 21.289 1.00 18.98 1CIH 566 ATOM 363 C GLY 45 14.891 21.620 21.274 1.00 19.89 1CIH 567 ATOM 364 O GLY 45 14.347 22.580 21.844 1.00 22.34 1CIH 568 ATOM 365 N TYR 46 14.265 20.643 20.648 1.00 18.82 1CIH 569 ATOM 366 CA TYR 46 12.812 20.545 20.649 1.00 16.13 1CIH 570 ATOM 367 C TYR 46 12.403 19.225 21.345 1.00 18.46 1CIH 571 ATOM 368 O TYR 46 12.928 18.133 21.087 1.00 16.78 1CIH 572 ATOM 369 CB TYR 46 12.150 20.615 19.275 1.00 15.78 1CIH 573 ATOM 370 CG TYR 46 10.622 20.632 19.416 1.00 14.67 1CIH 574 ATOM 371 CD1 TYR 46 9.929 21.830 19.674 1.00 13.95 1CIH 575 ATOM 372 CD2 TYR 46 9.963 19.430 19.243 1.00 12.29 1CIH 576 ATOM 373 CE1 TYR 46 8.542 21.773 19.797 1.00 12.23 1CIH 577 ATOM 374 CE2 TYR 46 8.589 19.375 19.343 1.00 13.39 1CIH 578 ATOM 375 CZ TYR 46 7.893 20.537 19.600 1.00 12.94 1CIH 579 ATOM 376 OH TYR 46 6.554 20.441 19.730 1.00 13.34 1CIH 580 ATOM 377 N SER 47 11.370 19.362 22.174 1.00 16.48 1CIH 581 ATOM 378 CA SER 47 10.907 18.117 22.872 1.00 17.26 1CIH 582 ATOM 379 C SER 47 9.737 17.464 22.134 1.00 18.05 1CIH 583 ATOM 380 O SER 47 8.538 17.723 22.249 1.00 18.65 1CIH 584 ATOM 381 CB SER 47 10.763 18.499 24.354 1.00 20.40 1CIH 585 ATOM 382 OG SER 47 9.806 17.558 24.875 1.00 27.63 1CIH 586 ATOM 383 N TYR 48 10.057 16.457 21.280 1.00 19.19 1CIH 587 ATOM 384 CA TYR 48 9.047 15.738 20.484 1.00 17.49 1CIH 588 ATOM 385 C TYR 48 8.437 14.555 21.244 1.00 19.66 1CIH 589 ATOM 386 O TYR 48 9.025 14.068 22.217 1.00 20.17 1CIH 590 ATOM 387 CB TYR 48 9.720 15.082 19.315 1.00 19.01 1CIH 591 ATOM 388 CG TYR 48 10.272 15.936 18.238 1.00 18.41 1CIH 592 ATOM 389 CD1 TYR 48 9.450 16.311 17.152 1.00 18.03 1CIH 593 ATOM 390 CD2 TYR 48 11.620 16.284 18.213 1.00 15.85 1CIH 594 ATOM 391 CE1 TYR 48 9.963 17.087 16.092 1.00 20.34 1CIH 595 ATOM 392 CE2 TYR 48 12.128 17.064 17.188 1.00 20.21 1CIH 596 ATOM 393 CZ TYR 48 11.288 17.470 16.124 1.00 20.65 1CIH 597 ATOM 394 OH TYR 48 11.886 18.210 15.144 1.00 20.76 1CIH 598 ATOM 395 N THR 49 7.321 14.052 20.744 1.00 19.66 1CIH 599 ATOM 396 CA THR 49 6.710 12.853 21.333 1.00 19.88 1CIH 600 ATOM 397 C THR 49 7.555 11.623 20.923 1.00 20.83 1CIH 601 ATOM 398 O THR 49 8.352 11.675 19.953 1.00 18.92 1CIH 602 ATOM 399 CB THR 49 5.208 12.666 20.888 1.00 21.32 1CIH 603 ATOM 400 OG1 THR 49 5.232 12.441 19.441 1.00 20.59 1CIH 604 ATOM 401 CG2 THR 49 4.339 13.811 21.370 1.00 18.83 1CIH 605 ATOM 402 N ASP 50 7.367 10.560 21.730 1.00 18.85 1CIH 606 ATOM 403 CA ASP 50 8.068 9.304 21.465 1.00 23.28 1CIH 607 ATOM 404 C ASP 50 7.648 8.784 20.044 1.00 21.24 1CIH 608 ATOM 405 O ASP 50 8.462 8.256 19.328 1.00 22.03 1CIH 609 ATOM 406 CB ASP 50 7.698 8.216 22.494 1.00 26.56 1CIH 610 ATOM 407 CG ASP 50 8.429 8.370 23.802 1.00 33.12 1CIH 611 ATOM 408 OD1 ASP 50 9.546 8.946 23.780 1.00 33.28 1CIH 612 ATOM 409 OD2 ASP 50 7.917 7.900 24.856 1.00 37.61 1CIH 613 ATOM 410 N ALA 51 6.365 8.971 19.837 1.00 21.70 1CIH 614 ATOM 411 CA ALA 51 5.638 8.561 18.636 1.00 23.78 1CIH 615 ATOM 412 C ALA 51 6.251 9.071 17.339 1.00 22.61 1CIH 616 ATOM 413 O ALA 51 6.455 8.280 16.387 1.00 21.36 1CIH 617 ATOM 414 CB ALA 51 4.163 8.890 18.828 1.00 24.84 1CIH 618 ATOM 415 N ILE 52 6.555 10.384 17.314 1.00 21.51 1CIH 619 ATOM 416 CA ILE 52 7.136 11.005 16.120 1.00 21.74 1CIH 620 ATOM 417 C ILE 52 8.570 10.605 15.858 1.00 21.75 1CIH 621 ATOM 418 O ILE 52 9.046 10.385 14.720 1.00 19.47 1CIH 622 ATOM 419 CB ILE 52 6.792 12.523 16.100 1.00 21.15 1CIH 623 ATOM 420 CG1 ILE 52 6.895 12.913 14.579 1.00 23.60 1CIH 624 ATOM 421 CG2 ILE 52 7.661 13.357 17.056 1.00 22.33 1CIH 625 ATOM 422 CD1 ILE 52 6.545 14.345 14.225 1.00 27.12 1CIH 626 ATOM 423 N ILE 53 9.315 10.342 16.910 1.00 22.71 1CIH 627 ATOM 424 CA ILE 53 10.693 9.890 16.746 1.00 26.17 1CIH 628 ATOM 425 C ILE 53 10.776 8.447 16.209 1.00 27.24 1CIH 629 ATOM 426 O ILE 53 11.686 8.172 15.399 1.00 29.20 1CIH 630 ATOM 427 CB ILE 53 11.520 10.050 18.077 1.00 24.55 1CIH 631 ATOM 428 CG1 ILE 53 11.469 11.522 18.525 1.00 25.12 1CIH 632 ATOM 429 CG2 ILE 53 12.991 9.543 17.844 1.00 25.49 1CIH 633 ATOM 430 CD1 ILE 53 12.029 11.845 19.938 1.00 23.14 1CIH 634 ATOM 431 N LYS 54 9.938 7.603 16.713 1.00 28.10 1CIH 635 ATOM 432 CA LYS 54 9.898 6.173 16.377 1.00 30.83 1CIH 636 ATOM 433 C LYS 54 9.272 5.881 15.012 1.00 30.84 1CIH 637 ATOM 434 O LYS 54 9.573 4.852 14.430 1.00 31.41 1CIH 638 ATOM 435 CB LYS 54 9.115 5.394 17.438 1.00 34.13 1CIH 639 ATOM 436 CG LYS 54 9.612 5.726 18.855 1.00 38.35 1CIH 640 ATOM 437 CD LYS 54 10.357 4.516 19.390 1.00 42.11 1CIH 641 ATOM 438 CE LYS 54 9.804 4.153 20.756 1.00 45.91 1CIH 642 ATOM 439 NZ LYS 54 8.313 4.221 20.756 1.00 46.31 1CIH 643 ATOM 440 N LYS 55 8.388 6.749 14.585 1.00 31.57 1CIH 644 ATOM 441 CA LYS 55 7.730 6.582 13.269 1.00 32.76 1CIH 645 ATOM 442 C LYS 55 8.845 6.742 12.230 1.00 31.98 1CIH 646 ATOM 443 O LYS 55 8.904 6.118 11.135 1.00 32.97 1CIH 647 ATOM 444 CB LYS 55 6.535 7.469 13.139 1.00 37.01 1CIH 648 ATOM 445 CG LYS 55 5.957 7.876 11.826 1.00 38.73 1CIH 649 ATOM 446 CD LYS 55 5.308 6.849 10.953 1.00 38.21 1CIH 650 ATOM 447 CE LYS 55 4.444 7.445 9.844 1.00 40.00 1CIH 651 ATOM 448 NZ LYS 55 3.196 6.666 9.628 1.00 38.04 1CIH 652 ATOM 449 N ASN 56 9.791 7.566 12.583 1.00 30.81 1CIH 653 ATOM 450 CA ASN 56 10.998 7.889 11.832 1.00 30.66 1CIH 654 ATOM 451 C ASN 56 10.709 8.060 10.339 1.00 31.01 1CIH 655 ATOM 452 O ASN 56 11.333 7.464 9.480 1.00 29.19 1CIH 656 ATOM 453 CB ASN 56 12.088 6.852 12.146 1.00 34.52 1CIH 657 ATOM 454 CG ASN 56 13.417 7.145 11.471 1.00 35.65 1CIH 658 ATOM 455 OD1 ASN 56 14.002 6.229 10.843 1.00 42.00 1CIH 659 ATOM 456 ND2 ASN 56 13.911 8.372 11.532 1.00 33.52 1CIH 660 ATOM 457 N VAL 57 9.751 8.953 10.077 1.00 30.76 1CIH 661 ATOM 458 CA VAL 57 9.344 9.291 8.705 1.00 30.57 1CIH 662 ATOM 459 C VAL 57 10.447 10.053 7.992 1.00 31.65 1CIH 663 ATOM 460 O VAL 57 11.178 10.882 8.591 1.00 30.87 1CIH 664 ATOM 461 CB VAL 57 8.064 10.162 8.829 1.00 32.23 1CIH 665 ATOM 462 CG1 VAL 57 7.588 10.746 7.495 1.00 36.08 1CIH 666 ATOM 463 CG2 VAL 57 6.909 9.391 9.435 1.00 33.85 1CIH 667 ATOM 464 N LEU 58 10.563 9.784 6.680 1.00 30.84 1CIH 668 ATOM 465 CA LEU 58 11.546 10.552 5.888 1.00 31.31 1CIH 669 ATOM 466 C LEU 58 10.674 11.574 5.105 1.00 31.40 1CIH 670 ATOM 467 O LEU 58 9.862 11.147 4.251 1.00 33.12 1CIH 671 ATOM 468 CB LEU 58 12.476 9.721 5.045 1.00 34.65 1CIH 672 ATOM 469 CG LEU 58 13.766 10.349 4.505 1.00 36.16 1CIH 673 ATOM 470 CD1 LEU 58 13.518 11.317 3.356 1.00 34.97 1CIH 674 ATOM 471 CD2 LEU 58 14.455 11.174 5.604 1.00 37.44 1CIH 675 ATOM 472 N TRP 59 10.860 12.845 5.446 1.00 30.77 1CIH 676 ATOM 473 CA TRP 59 10.092 13.941 4.892 1.00 29.22 1CIH 677 ATOM 474 C TRP 59 10.366 14.309 3.424 1.00 30.26 1CIH 678 ATOM 475 O TRP 59 11.371 14.936 3.077 1.00 28.25 1CIH 679 ATOM 476 CB TRP 59 10.182 15.219 5.787 1.00 26.57 1CIH 680 ATOM 477 CG TRP 59 9.506 15.075 7.112 1.00 18.80 1CIH 681 ATOM 478 CD1 TRP 59 10.074 15.325 8.333 1.00 20.42 1CIH 682 ATOM 479 CD2 TRP 59 8.161 14.681 7.385 1.00 18.74 1CIH 683 ATOM 480 NE1 TRP 59 9.202 15.069 9.346 1.00 17.56 1CIH 684 ATOM 481 CE2 TRP 59 8.026 14.662 8.840 1.00 18.45 1CIH 685 ATOM 482 CE3 TRP 59 7.084 14.277 6.630 1.00 18.58 1CIH 686 ATOM 483 CZ2 TRP 59 6.862 14.304 9.457 1.00 17.68 1CIH 687 ATOM 484 CZ3 TRP 59 5.920 13.901 7.250 1.00 19.20 1CIH 688 ATOM 485 CH2 TRP 59 5.814 13.911 8.679 1.00 19.42 1CIH 689 ATOM 486 N ASP 60 9.376 13.957 2.631 1.00 31.38 1CIH 690 ATOM 487 CA ASP 60 9.379 14.271 1.152 1.00 33.27 1CIH 691 ATOM 488 C ASP 60 8.022 14.954 0.919 1.00 32.33 1CIH 692 ATOM 489 O ASP 60 7.121 14.760 1.776 1.00 32.16 1CIH 693 ATOM 490 CB ASP 60 9.629 13.063 0.263 1.00 35.24 1CIH 694 ATOM 491 CG ASP 60 8.532 12.049 0.283 1.00 39.42 1CIH 695 ATOM 492 OD1 ASP 60 7.377 12.377 0.593 1.00 42.07 1CIH 696 ATOM 493 OD2 ASP 60 8.761 10.856 -0.002 1.00 44.88 1CIH 697 ATOM 494 N GLU 61 7.898 15.730 -0.113 1.00 30.86 1CIH 698 ATOM 495 CA GLU 61 6.643 16.427 -0.438 1.00 29.25 1CIH 699 ATOM 496 C GLU 61 5.476 15.487 -0.375 1.00 27.99 1CIH 700 ATOM 497 O GLU 61 4.330 15.777 -0.011 1.00 29.40 1CIH 701 ATOM 498 CB GLU 61 6.727 16.934 -1.905 1.00 32.78 1CIH 702 ATOM 499 CG GLU 61 7.475 15.978 -2.818 1.00 34.50 1CIH 703 ATOM 500 CD GLU 61 7.363 16.003 -4.289 1.00 36.76 1CIH 704 ATOM 501 OE1 GLU 61 7.556 17.177 -4.701 1.00 40.22 1CIH 705 ATOM 502 OE2 GLU 61 7.131 14.988 -4.938 1.00 32.46 1CIH 706 ATOM 503 N ASN 62 5.753 14.256 -0.732 1.00 29.01 1CIH 707 ATOM 504 CA ASN 62 4.765 13.152 -0.772 1.00 28.36 1CIH 708 ATOM 505 C ASN 62 4.269 12.669 0.568 1.00 28.57 1CIH 709 ATOM 506 O ASN 62 3.094 12.331 0.814 1.00 29.62 1CIH 710 ATOM 507 CB ASN 62 5.404 12.029 -1.613 1.00 35.66 1CIH 711 ATOM 508 CG ASN 62 5.517 12.359 -3.100 1.00 40.00 1CIH 712 ATOM 509 OD1 ASN 62 5.285 13.489 -3.584 1.00 40.82 1CIH 713 ATOM 510 ND2 ASN 62 5.882 11.326 -3.871 1.00 38.38 1CIH 714 ATOM 511 N ASN 63 5.158 12.526 1.506 1.00 29.86 1CIH 715 ATOM 512 CA ASN 63 5.056 12.083 2.900 1.00 29.80 1CIH 716 ATOM 513 C ASN 63 4.279 13.110 3.774 1.00 28.12 1CIH 717 ATOM 514 O ASN 63 3.355 12.874 4.576 1.00 24.25 1CIH 718 ATOM 515 CB ASN 63 6.508 11.859 3.407 1.00 31.23 1CIH 719 ATOM 516 CG ASN 63 6.563 10.473 4.013 1.00 39.07 1CIH 720 ATOM 517 OD1 ASN 63 6.092 10.273 5.164 1.00 44.35 1CIH 721 ATOM 518 ND2 ASN 63 7.093 9.489 3.289 1.00 40.28 1CIH 722 ATOM 519 N MET 64 4.809 14.298 3.526 1.00 27.03 1CIH 723 ATOM 520 CA MET 64 4.315 15.553 4.123 1.00 25.36 1CIH 724 ATOM 521 C MET 64 2.849 15.712 3.783 1.00 23.97 1CIH 725 ATOM 522 O MET 64 2.034 16.146 4.592 1.00 21.95 1CIH 726 ATOM 523 CB MET 64 5.246 16.637 3.618 1.00 25.41 1CIH 727 ATOM 524 CG MET 64 4.754 17.989 4.020 1.00 27.72 1CIH 728 ATOM 525 SD MET 64 5.102 18.196 5.792 1.00 30.76 1CIH 729 ATOM 526 CE MET 64 6.916 18.547 5.610 1.00 24.20 1CIH 730 ATOM 527 N SER 65 2.443 15.289 2.569 1.00 23.01 1CIH 731 ATOM 528 CA SER 65 1.060 15.385 2.151 1.00 23.76 1CIH 732 ATOM 529 C SER 65 0.115 14.516 2.965 1.00 23.79 1CIH 733 ATOM 530 O SER 65 -0.982 14.962 3.382 1.00 22.08 1CIH 734 ATOM 531 CB SER 65 0.942 15.239 0.607 1.00 21.99 1CIH 735 ATOM 532 OG SER 65 -0.432 15.400 0.299 1.00 21.70 1CIH 736 ATOM 533 N GLU 66 0.500 13.265 3.219 1.00 24.87 1CIH 737 ATOM 534 CA GLU 66 -0.293 12.320 3.989 1.00 26.13 1CIH 738 ATOM 535 C GLU 66 -0.357 12.830 5.437 1.00 23.72 1CIH 739 ATOM 536 O GLU 66 -1.398 12.778 6.042 1.00 25.08 1CIH 740 ATOM 537 CB GLU 66 0.378 10.950 4.132 1.00 34.77 1CIH 741 ATOM 538 CG GLU 66 1.011 10.352 2.881 1.00 43.63 1CIH 742 ATOM 539 CD GLU 66 0.083 9.514 2.021 1.00 49.50 1CIH 743 ATOM 540 OE1 GLU 66 -1.079 9.222 2.322 1.00 49.47 1CIH 744 ATOM 541 OE2 GLU 66 0.674 9.163 0.960 1.00 51.01 1CIH 745 ATOM 542 N TYR 67 0.781 13.331 5.908 1.00 24.67 1CIH 746 ATOM 543 CA TYR 67 0.809 13.829 7.315 1.00 22.49 1CIH 747 ATOM 544 C TYR 67 -0.237 14.900 7.537 1.00 22.35 1CIH 748 ATOM 545 O TYR 67 -1.041 14.872 8.503 1.00 21.04 1CIH 749 ATOM 546 CB TYR 67 2.206 14.260 7.757 1.00 21.31 1CIH 750 ATOM 547 CG TYR 67 2.402 14.640 9.217 1.00 21.78 1CIH 751 ATOM 548 CD1 TYR 67 1.841 13.886 10.281 1.00 20.43 1CIH 752 ATOM 549 CD2 TYR 67 3.108 15.776 9.550 1.00 22.16 1CIH 753 ATOM 550 CE1 TYR 67 2.067 14.280 11.616 1.00 22.95 1CIH 754 ATOM 551 CE2 TYR 67 3.294 16.186 10.882 1.00 25.60 1CIH 755 ATOM 552 CZ TYR 67 2.777 15.418 11.928 1.00 23.35 1CIH 756 ATOM 553 OH TYR 67 2.993 15.798 13.248 1.00 22.57 1CIH 757 ATOM 554 N LEU 68 -0.170 15.892 6.634 1.00 19.78 1CIH 758 ATOM 555 CA LEU 68 -1.063 17.026 6.659 1.00 20.50 1CIH 759 ATOM 556 C LEU 68 -2.539 16.692 6.482 1.00 19.49 1CIH 760 ATOM 557 O LEU 68 -3.341 17.497 6.951 1.00 21.52 1CIH 761 ATOM 558 CB LEU 68 -0.578 18.109 5.673 1.00 19.68 1CIH 762 ATOM 559 CG LEU 68 0.737 18.795 5.959 1.00 21.76 1CIH 763 ATOM 560 CD1 LEU 68 1.097 19.869 4.965 1.00 18.24 1CIH 764 ATOM 561 CD2 LEU 68 0.662 19.422 7.373 1.00 23.21 1CIH 765 ATOM 562 N THR 69 -2.901 15.659 5.794 1.00 21.49 1CIH 766 ATOM 563 CA THR 69 -4.290 15.246 5.608 1.00 21.14 1CIH 767 ATOM 564 C THR 69 -4.975 14.919 6.930 1.00 20.61 1CIH 768 ATOM 565 O THR 69 -6.144 15.272 7.120 1.00 21.12 1CIH 769 ATOM 566 CB THR 69 -4.398 13.995 4.642 1.00 21.54 1CIH 770 ATOM 567 OG1 THR 69 -3.596 14.367 3.457 1.00 27.22 1CIH 771 ATOM 568 CG2 THR 69 -5.846 13.586 4.353 1.00 24.08 1CIH 772 ATOM 569 N ASN 70 -4.228 14.282 7.799 1.00 21.78 1CIH 773 ATOM 570 CA ASN 70 -4.683 13.817 9.117 1.00 22.37 1CIH 774 ATOM 571 C ASN 70 -3.475 13.369 9.931 1.00 21.62 1CIH 775 ATOM 572 O ASN 70 -3.093 12.173 9.901 1.00 23.29 1CIH 776 ATOM 573 CB ASN 70 -5.608 12.593 8.881 1.00 23.83 1CIH 777 ATOM 574 CG ASN 70 -6.716 12.569 9.915 1.00 32.81 1CIH 778 ATOM 575 OD1 ASN 70 -6.429 12.614 11.117 1.00 31.60 1CIH 779 ATOM 576 ND2 ASN 70 -7.967 12.518 9.424 1.00 36.34 1CIH 780 ATOM 577 N PRO 71 -2.880 14.333 10.595 1.00 21.93 1CIH 781 ATOM 578 CA PRO 71 -1.686 14.108 11.420 1.00 21.40 1CIH 782 ATOM 579 C PRO 71 -1.756 12.922 12.369 1.00 19.61 1CIH 783 ATOM 580 O PRO 71 -0.879 12.059 12.222 1.00 20.09 1CIH 784 ATOM 581 CB PRO 71 -1.467 15.468 12.087 1.00 21.22 1CIH 785 ATOM 582 CG PRO 71 -2.007 16.445 11.066 1.00 21.41 1CIH 786 ATOM 583 CD PRO 71 -3.308 15.746 10.634 1.00 21.50 1CIH 787 ATOM 584 N LYS 72 -2.746 12.856 13.231 1.00 20.64 2 1CIH 788 ATOM 585 CA LYS 72 -2.882 11.766 14.243 1.00 21.63 2 1CIH 789 ATOM 586 C LYS 72 -3.196 10.411 13.682 1.00 23.11 2 1CIH 790 ATOM 587 O LYS 72 -2.746 9.387 14.249 1.00 21.58 2 1CIH 791 ATOM 588 CB LYS 72 -3.863 12.150 15.369 1.00 19.24 2 1CIH 792 ATOM 589 CG LYS 72 -3.371 13.383 16.093 1.00 21.73 2 1CIH 793 ATOM 590 CD LYS 72 -4.144 13.756 17.367 1.00 23.71 2 1CIH 794 ATOM 591 CE LYS 72 -3.343 14.825 18.098 1.00 28.85 2 1CIH 795 ATOM 592 NZ LYS 72 -3.956 15.321 19.350 1.00 30.28 2 1CIH 796 ATOM 593 N LYS 73 -3.911 10.397 12.547 1.00 24.47 1CIH 797 ATOM 594 CA LYS 73 -4.190 9.118 11.830 1.00 26.12 1CIH 798 ATOM 595 C LYS 73 -2.856 8.692 11.238 1.00 25.55 1CIH 799 ATOM 596 O LYS 73 -2.605 7.469 11.230 1.00 30.26 1CIH 800 ATOM 597 CB LYS 73 -5.270 9.168 10.771 1.00 25.30 1CIH 801 ATOM 598 CG LYS 73 -5.564 7.884 9.974 1.00 27.63 1CIH 802 ATOM 599 CD LYS 73 -6.434 6.940 10.754 1.00 26.21 1CIH 803 ATOM 600 CE LYS 73 -7.024 5.763 10.026 1.00 28.28 1CIH 804 ATOM 601 NZ LYS 73 -6.791 4.487 10.763 1.00 28.22 1CIH 805 ATOM 602 N TYR 74 -1.985 9.512 10.746 1.00 24.81 1CIH 806 ATOM 603 CA TYR 74 -0.689 9.173 10.173 1.00 26.56 1CIH 807 ATOM 604 C TYR 74 0.410 8.782 11.173 1.00 25.68 1CIH 808 ATOM 605 O TYR 74 1.246 7.924 10.855 1.00 25.72 1CIH 809 ATOM 606 CB TYR 74 -0.179 10.300 9.212 1.00 26.02 1CIH 810 ATOM 607 CG TYR 74 1.066 9.897 8.430 1.00 27.23 1CIH 811 ATOM 608 CD1 TYR 74 1.024 8.913 7.430 1.00 28.50 1CIH 812 ATOM 609 CD2 TYR 74 2.292 10.487 8.687 1.00 24.45 1CIH 813 ATOM 610 CE1 TYR 74 2.158 8.550 6.705 1.00 28.89 1CIH 814 ATOM 611 CE2 TYR 74 3.418 10.132 7.971 1.00 29.55 1CIH 815 ATOM 612 CZ TYR 74 3.367 9.154 6.978 1.00 29.37 1CIH 816 ATOM 613 OH TYR 74 4.535 8.853 6.318 1.00 29.21 1CIH 817 ATOM 614 N ILE 75 0.412 9.409 12.334 1.00 26.57 1CIH 818 ATOM 615 CA ILE 75 1.355 9.174 13.441 1.00 25.88 1CIH 819 ATOM 616 C ILE 75 0.539 9.180 14.738 1.00 25.75 1CIH 820 ATOM 617 O ILE 75 0.370 10.236 15.401 1.00 26.14 1CIH 821 ATOM 618 CB ILE 75 2.521 10.205 13.501 1.00 24.21 1CIH 822 ATOM 619 CG1 ILE 75 3.122 10.419 12.100 1.00 24.40 1CIH 823 ATOM 620 CG2 ILE 75 3.612 9.810 14.566 1.00 23.64 1CIH 824 ATOM 621 CD1 ILE 75 4.280 11.463 11.988 1.00 24.59 1CIH 825 ATOM 622 N PRO 76 0.003 8.016 15.065 1.00 25.34 1CIH 826 ATOM 623 CA PRO 76 -0.833 7.925 16.286 1.00 26.03 1CIH 827 ATOM 624 C PRO 76 0.129 8.275 17.436 1.00 24.85 1CIH 828 ATOM 625 O PRO 76 1.260 7.751 17.455 1.00 25.88 1CIH 829 ATOM 626 CB PRO 76 -1.398 6.537 16.227 1.00 26.53 1CIH 830 ATOM 627 CG PRO 76 -1.206 6.084 14.790 1.00 26.96 1CIH 831 ATOM 628 CD PRO 76 0.119 6.726 14.402 1.00 26.11 1CIH 832 ATOM 629 N GLY 77 -0.296 9.169 18.298 1.00 25.43 1CIH 833 ATOM 630 CA GLY 77 0.546 9.556 19.441 1.00 25.38 1CIH 834 ATOM 631 C GLY 77 1.179 10.951 19.254 1.00 24.92 1CIH 835 ATOM 632 O GLY 77 1.698 11.568 20.200 1.00 22.12 1CIH 836 ATOM 633 N THR 78 1.111 11.440 17.999 1.00 23.55 1CIH 837 ATOM 634 CA THR 78 1.702 12.814 17.807 1.00 19.99 1CIH 838 ATOM 635 C THR 78 0.954 13.843 18.611 1.00 18.22 1CIH 839 ATOM 636 O THR 78 -0.278 13.734 18.759 1.00 17.98 1CIH 840 ATOM 637 CB THR 78 1.760 13.174 16.252 1.00 17.99 1CIH 841 ATOM 638 OG1 THR 78 2.508 14.427 16.226 1.00 18.04 1CIH 842 ATOM 639 CG2 THR 78 0.368 13.343 15.643 1.00 15.64 1CIH 843 ATOM 640 N LYS 79 1.615 14.893 19.121 1.00 16.94 1CIH 844 ATOM 641 CA LYS 79 0.948 15.942 19.872 1.00 17.64 1CIH 845 ATOM 642 C LYS 79 0.548 17.110 19.009 1.00 19.38 1CIH 846 ATOM 643 O LYS 79 0.081 18.152 19.508 1.00 18.83 1CIH 847 ATOM 644 CB LYS 79 1.880 16.386 21.006 1.00 19.88 1CIH 848 ATOM 645 CG LYS 79 3.087 17.218 20.575 1.00 22.79 1CIH 849 ATOM 646 CD LYS 79 3.918 17.690 21.783 1.00 26.83 1CIH 850 ATOM 647 CE LYS 79 5.408 17.664 21.473 1.00 26.20 1CIH 851 ATOM 648 NZ LYS 79 6.160 18.090 22.723 1.00 31.38 1CIH 852 ATOM 649 N MET 80 0.757 16.977 17.672 1.00 18.60 3 1CIH 853 ATOM 650 CA MET 80 0.405 18.103 16.735 1.00 19.55 3 1CIH 854 ATOM 651 C MET 80 -1.138 18.096 16.687 1.00 20.38 3 1CIH 855 ATOM 652 O MET 80 -1.709 17.094 16.164 1.00 22.79 3 1CIH 856 ATOM 653 CB MET 80 1.040 17.990 15.354 1.00 15.11 3 1CIH 857 ATOM 654 CG MET 80 0.486 19.005 14.353 1.00 10.74 3 1CIH 858 ATOM 655 SD MET 80 1.636 19.115 12.954 1.00 15.22 3 1CIH 859 ATOM 656 CE MET 80 0.535 19.403 11.544 1.00 14.78 3 1CIH 860 ATOM 657 N ALA 81 -1.666 19.165 17.186 1.00 22.04 1CIH 861 ATOM 658 CA ALA 81 -3.112 19.369 17.299 1.00 27.29 1CIH 862 ATOM 659 C ALA 81 -3.722 20.212 16.167 1.00 29.15 1CIH 863 ATOM 660 O ALA 81 -4.396 21.220 16.293 1.00 31.08 1CIH 864 ATOM 661 CB ALA 81 -3.478 19.829 18.710 1.00 23.04 1CIH 865 ATOM 662 N SER 82 -3.480 19.688 15.012 1.00 31.03 1CIH 866 ATOM 663 CA SER 82 -3.926 20.125 13.683 1.00 35.38 1CIH 867 ATOM 664 C SER 82 -4.888 18.981 13.290 1.00 36.11 1CIH 868 ATOM 665 O SER 82 -4.597 17.767 13.537 1.00 39.71 1CIH 869 ATOM 666 CB SER 82 -2.724 20.343 12.781 1.00 31.43 1CIH 870 ATOM 667 OG SER 82 -3.067 20.549 11.424 1.00 41.81 1CIH 871 ATOM 668 N GLY 83 -6.053 19.313 12.787 1.00 37.26 1CIH 872 ATOM 669 CA GLY 83 -7.074 18.367 12.374 1.00 36.67 1CIH 873 ATOM 670 C GLY 83 -6.989 18.003 10.877 1.00 37.35 1CIH 874 ATOM 671 O GLY 83 -7.830 17.197 10.380 1.00 38.47 1CIH 875 ATOM 672 N GLY 84 -6.033 18.568 10.192 1.00 35.20 1CIH 876 ATOM 673 CA GLY 84 -5.742 18.337 8.805 1.00 32.18 1CIH 877 ATOM 674 C GLY 84 -6.349 19.206 7.740 1.00 29.38 1CIH 878 ATOM 675 O GLY 84 -7.384 19.871 7.912 1.00 31.39 1CIH 879 ATOM 676 N LEU 85 -5.675 19.189 6.607 1.00 26.20 1CIH 880 ATOM 677 CA LEU 85 -5.900 19.844 5.315 1.00 23.02 1CIH 881 ATOM 678 C LEU 85 -6.530 18.732 4.424 1.00 21.31 1CIH 882 ATOM 679 O LEU 85 -5.750 17.925 3.901 1.00 20.38 1CIH 883 ATOM 680 CB LEU 85 -4.562 20.374 4.838 1.00 22.71 1CIH 884 ATOM 681 CG LEU 85 -4.096 21.748 5.258 1.00 24.78 1CIH 885 ATOM 682 CD1 LEU 85 -2.741 22.088 4.639 1.00 25.60 1CIH 886 ATOM 683 CD2 LEU 85 -5.068 22.829 4.831 1.00 25.61 1CIH 887 ATOM 684 N LYS 86 -7.823 18.707 4.377 1.00 20.75 1CIH 888 ATOM 685 CA LYS 86 -8.530 17.637 3.643 1.00 23.29 1CIH 889 ATOM 686 C LYS 86 -8.492 17.750 2.114 1.00 22.19 1CIH 890 ATOM 687 O LYS 86 -8.515 16.648 1.488 1.00 21.93 1CIH 891 ATOM 688 CB LYS 86 -9.933 17.385 4.095 1.00 26.53 1CIH 892 ATOM 689 CG LYS 86 -10.206 16.949 5.478 1.00 34.89 1CIH 893 ATOM 690 CD LYS 86 -9.109 16.431 6.381 1.00 35.34 1CIH 894 ATOM 691 CE LYS 86 -9.681 16.012 7.744 1.00 37.17 1CIH 895 ATOM 692 NZ LYS 86 -10.671 17.016 8.252 1.00 35.49 1CIH 896 ATOM 693 N LYS 87 -8.378 18.927 1.556 1.00 20.35 1CIH 897 ATOM 694 CA LYS 87 -8.307 19.096 0.093 1.00 18.13 1CIH 898 ATOM 695 C LYS 87 -6.902 19.027 -0.439 1.00 17.49 1CIH 899 ATOM 696 O LYS 87 -5.962 19.726 0.005 1.00 16.73 1CIH 900 ATOM 697 CB LYS 87 -8.868 20.506 -0.274 1.00 18.81 1CIH 901 ATOM 698 CG LYS 87 -10.369 20.427 -0.165 1.00 23.69 1CIH 902 ATOM 699 CD LYS 87 -11.069 21.785 -0.296 1.00 28.42 1CIH 903 ATOM 700 CE LYS 87 -12.589 21.470 -0.262 1.00 33.30 1CIH 904 ATOM 701 NZ LYS 87 -12.776 20.702 1.034 1.00 38.98 1CIH 905 ATOM 702 N GLU 88 -6.757 18.143 -1.445 1.00 14.97 1CIH 906 ATOM 703 CA GLU 88 -5.454 17.970 -2.104 1.00 16.36 1CIH 907 ATOM 704 C GLU 88 -4.885 19.274 -2.662 1.00 12.83 1CIH 908 ATOM 705 O GLU 88 -3.722 19.588 -2.551 1.00 14.71 1CIH 909 ATOM 706 CB GLU 88 -5.621 16.969 -3.265 1.00 16.53 1CIH 910 ATOM 707 CG GLU 88 -4.397 16.585 -4.028 1.00 19.76 1CIH 911 ATOM 708 CD GLU 88 -4.738 15.706 -5.260 1.00 27.60 1CIH 912 ATOM 709 OE1 GLU 88 -5.808 15.173 -5.423 1.00 28.98 1CIH 913 ATOM 710 OE2 GLU 88 -3.727 15.624 -5.967 1.00 31.73 1CIH 914 ATOM 711 N LYS 89 -5.747 20.097 -3.241 1.00 14.86 1CIH 915 ATOM 712 CA LYS 89 -5.389 21.385 -3.828 1.00 16.60 1CIH 916 ATOM 713 C LYS 89 -4.751 22.283 -2.753 1.00 17.44 1CIH 917 ATOM 714 O LYS 89 -3.716 22.888 -3.097 1.00 16.51 1CIH 918 ATOM 715 CB LYS 89 -6.495 22.035 -4.580 1.00 18.35 1CIH 919 ATOM 716 CG LYS 89 -7.570 22.809 -3.865 1.00 24.51 1CIH 920 ATOM 717 CD LYS 89 -8.358 23.615 -4.947 1.00 29.63 1CIH 921 ATOM 718 CE LYS 89 -9.790 23.766 -4.494 1.00 31.42 1CIH 922 ATOM 719 NZ LYS 89 -10.645 24.504 -5.429 1.00 31.14 1CIH 923 ATOM 720 N ASP 90 -5.289 22.303 -1.530 1.00 17.48 1CIH 924 ATOM 721 CA ASP 90 -4.678 23.096 -0.422 1.00 15.78 1CIH 925 ATOM 722 C ASP 90 -3.311 22.559 0.010 1.00 15.85 1CIH 926 ATOM 723 O ASP 90 -2.362 23.342 0.220 1.00 16.07 1CIH 927 ATOM 724 CB ASP 90 -5.627 23.144 0.758 1.00 15.68 1CIH 928 ATOM 725 CG ASP 90 -6.840 24.036 0.462 1.00 20.62 1CIH 929 ATOM 726 OD1 ASP 90 -6.749 25.006 -0.302 1.00 18.69 1CIH 930 ATOM 727 OD2 ASP 90 -7.909 23.695 1.016 1.00 25.42 1CIH 931 ATOM 728 N ARG 91 -3.272 21.211 0.092 1.00 16.31 1CIH 932 ATOM 729 CA ARG 91 -2.024 20.544 0.475 1.00 15.15 1CIH 933 ATOM 730 C ARG 91 -0.955 20.849 -0.570 1.00 16.14 1CIH 934 ATOM 731 O ARG 91 0.180 21.160 -0.176 1.00 16.82 1CIH 935 ATOM 732 CB ARG 91 -2.213 19.041 0.640 1.00 17.88 1CIH 936 ATOM 733 CG ARG 91 -3.063 18.725 1.913 1.00 15.85 1CIH 937 ATOM 734 CD ARG 91 -2.849 17.306 2.321 1.00 18.94 1CIH 938 ATOM 735 NE ARG 91 -3.154 16.340 1.268 1.00 19.92 1CIH 939 ATOM 736 CZ ARG 91 -4.298 15.885 0.835 1.00 18.33 1CIH 940 ATOM 737 NH1 ARG 91 -5.488 16.272 1.218 1.00 21.47 1CIH 941 ATOM 738 NH2 ARG 91 -4.329 14.970 -0.160 1.00 22.29 1CIH 942 ATOM 739 N ASN 92 -1.360 20.789 -1.826 1.00 16.49 1CIH 943 ATOM 740 CA ASN 92 -0.396 21.029 -2.947 1.00 15.32 1CIH 944 ATOM 741 C ASN 92 0.207 22.436 -2.858 1.00 13.81 1CIH 945 ATOM 742 O ASN 92 1.453 22.529 -2.942 1.00 14.71 1CIH 946 ATOM 743 CB ASN 92 -0.979 20.687 -4.308 1.00 21.36 1CIH 947 ATOM 744 CG ASN 92 -1.159 19.206 -4.577 1.00 24.58 1CIH 948 ATOM 745 OD1 ASN 92 -0.552 18.338 -3.925 1.00 29.09 1CIH 949 ATOM 746 ND2 ASN 92 -2.035 18.886 -5.529 1.00 25.71 1CIH 950 ATOM 747 N ASP 93 -0.659 23.414 -2.714 1.00 13.08 1CIH 951 ATOM 748 CA ASP 93 -0.246 24.810 -2.596 1.00 11.17 1CIH 952 ATOM 749 C ASP 93 0.663 24.938 -1.337 1.00 11.36 1CIH 953 ATOM 750 O ASP 93 1.775 25.479 -1.446 1.00 11.09 1CIH 954 ATOM 751 CB ASP 93 -1.508 25.689 -2.466 1.00 14.42 1CIH 955 ATOM 752 CG ASP 93 -2.328 25.844 -3.758 1.00 15.08 1CIH 956 ATOM 753 OD1 ASP 93 -1.874 25.371 -4.807 1.00 13.64 1CIH 957 ATOM 754 OD2 ASP 93 -3.464 26.395 -3.578 1.00 19.36 1CIH 958 ATOM 755 N LEU 94 0.201 24.440 -0.222 1.00 12.60 1CIH 959 ATOM 756 CA LEU 94 1.026 24.557 1.013 1.00 14.57 1CIH 960 ATOM 757 C LEU 94 2.419 23.933 0.819 1.00 15.62 1CIH 961 ATOM 758 O LEU 94 3.397 24.658 1.111 1.00 17.85 1CIH 962 ATOM 759 CB LEU 94 0.278 24.027 2.249 1.00 15.39 1CIH 963 ATOM 760 CG LEU 94 0.992 24.190 3.629 1.00 17.12 1CIH 964 ATOM 761 CD1 LEU 94 1.228 25.620 3.967 1.00 13.24 1CIH 965 ATOM 762 CD2 LEU 94 0.015 23.588 4.667 1.00 18.77 1CIH 966 ATOM 763 N ILE 95 2.517 22.723 0.354 1.00 15.22 1CIH 967 ATOM 764 CA ILE 95 3.761 22.029 0.121 1.00 18.31 1CIH 968 ATOM 765 C ILE 95 4.680 22.747 -0.853 1.00 18.32 1CIH 969 ATOM 766 O ILE 95 5.914 22.769 -0.741 1.00 20.24 1CIH 970 ATOM 767 CB ILE 95 3.515 20.511 -0.252 1.00 16.16 1CIH 971 ATOM 768 CG1 ILE 95 2.805 19.886 0.953 1.00 15.48 1CIH 972 ATOM 769 CG2 ILE 95 4.871 19.820 -0.569 1.00 16.71 1CIH 973 ATOM 770 CD1 ILE 95 2.146 18.525 0.770 1.00 18.36 1CIH 974 ATOM 771 N THR 96 4.032 23.371 -1.848 1.00 20.44 1CIH 975 ATOM 772 CA THR 96 4.778 24.129 -2.849 1.00 19.74 1CIH 976 ATOM 773 C THR 96 5.523 25.226 -2.136 1.00 19.56 1CIH 977 ATOM 774 O THR 96 6.732 25.421 -2.324 1.00 19.78 1CIH 978 ATOM 775 CB THR 96 3.950 24.576 -4.134 1.00 19.33 1CIH 979 ATOM 776 OG1 THR 96 3.362 23.374 -4.635 1.00 21.68 1CIH 980 ATOM 777 CG2 THR 96 4.837 25.282 -5.183 1.00 21.55 1CIH 981 ATOM 778 N TYR 97 4.807 25.936 -1.264 1.00 18.21 1CIH 982 ATOM 779 CA TYR 97 5.350 27.007 -0.474 1.00 17.54 1CIH 983 ATOM 780 C TYR 97 6.491 26.550 0.493 1.00 17.40 1CIH 984 ATOM 781 O TYR 97 7.514 27.229 0.599 1.00 15.19 1CIH 985 ATOM 782 CB TYR 97 4.209 27.632 0.409 1.00 16.08 1CIH 986 ATOM 783 CG TYR 97 4.808 28.642 1.339 1.00 19.09 1CIH 987 ATOM 784 CD1 TYR 97 5.441 29.797 0.921 1.00 19.95 1CIH 988 ATOM 785 CD2 TYR 97 4.749 28.346 2.737 1.00 16.87 1CIH 989 ATOM 786 CE1 TYR 97 6.027 30.674 1.882 1.00 24.64 1CIH 990 ATOM 787 CE2 TYR 97 5.321 29.188 3.667 1.00 19.40 1CIH 991 ATOM 788 CZ TYR 97 5.962 30.335 3.251 1.00 21.43 1CIH 992 ATOM 789 OH TYR 97 6.478 31.125 4.221 1.00 23.58 1CIH 993 ATOM 790 N LEU 98 6.170 25.480 1.196 1.00 18.87 1CIH 994 ATOM 791 CA LEU 98 7.097 24.925 2.227 1.00 21.39 1CIH 995 ATOM 792 C LEU 98 8.391 24.460 1.510 1.00 24.19 1CIH 996 ATOM 793 O LEU 98 9.437 24.767 2.100 1.00 24.20 1CIH 997 ATOM 794 CB LEU 98 6.427 23.879 3.034 1.00 26.95 1CIH 998 ATOM 795 CG LEU 98 6.466 23.742 4.540 1.00 32.84 1CIH 999 ATOM 796 CD1 LEU 98 6.557 25.075 5.285 1.00 28.32 1CIH1000 ATOM 797 CD2 LEU 98 5.140 23.008 4.872 1.00 31.57 1CIH1001 ATOM 798 N LYS 99 8.224 23.751 0.426 1.00 23.34 1CIH1002 ATOM 799 CA LYS 99 9.377 23.262 -0.370 1.00 26.02 1CIH1003 ATOM 800 C LYS 99 10.361 24.385 -0.578 1.00 24.29 1CIH1004 ATOM 801 O LYS 99 11.589 24.346 -0.492 1.00 25.75 1CIH1005 ATOM 802 CB LYS 99 8.818 22.750 -1.697 1.00 30.06 1CIH1006 ATOM 803 CG LYS 99 9.738 22.671 -2.919 1.00 34.44 1CIH1007 ATOM 804 CD LYS 99 9.045 22.481 -4.242 1.00 31.95 1CIH1008 ATOM 805 CE LYS 99 8.081 23.568 -4.649 1.00 30.06 1CIH1009 ATOM 806 NZ LYS 99 8.513 24.945 -4.335 1.00 24.85 1CIH1010 ATOM 807 N LYS 100 9.822 25.516 -0.916 1.00 24.22 1CIH1011 ATOM 808 CA LYS 100 10.527 26.767 -1.204 1.00 24.06 1CIH1012 ATOM 809 C LYS 100 11.071 27.539 -0.011 1.00 23.57 1CIH1013 ATOM 810 O LYS 100 12.257 27.936 -0.069 1.00 22.74 1CIH1014 ATOM 811 CB LYS 100 9.615 27.648 -2.073 1.00 29.81 1CIH1015 ATOM 812 CG LYS 100 10.140 29.047 -2.371 1.00 36.27 1CIH1016 ATOM 813 CD LYS 100 9.182 29.942 -3.142 1.00 38.08 1CIH1017 ATOM 814 CE LYS 100 8.219 30.599 -2.160 1.00 43.59 1CIH1018 ATOM 815 NZ LYS 100 7.126 31.267 -2.914 1.00 49.63 1CIH1019 ATOM 816 N ALA 101 10.300 27.795 1.030 1.00 20.03 1CIH1020 ATOM 817 CA ALA 101 10.733 28.577 2.168 1.00 20.09 1CIH1021 ATOM 818 C ALA 101 11.618 27.854 3.164 1.00 19.41 1CIH1022 ATOM 819 O ALA 101 12.372 28.514 3.930 1.00 22.27 1CIH1023 ATOM 820 CB ALA 101 9.485 29.159 2.887 1.00 17.98 1CIH1024 ATOM 821 N ALA 102 11.550 26.567 3.194 1.00 20.49 1CIH1025 ATOM 822 CA ALA 102 12.310 25.713 4.126 1.00 21.75 1CIH1026 ATOM 823 C ALA 102 13.723 25.391 3.621 1.00 20.94 1CIH1027 ATOM 824 O ALA 102 14.516 24.765 4.291 1.00 22.12 1CIH1028 ATOM 825 CB ALA 102 11.529 24.442 4.344 1.00 21.07 1CIH1029 ATOM 826 N GLU 103 14.019 25.798 2.404 1.00 21.38 1CIH1030 ATOM 827 CA GLU 103 15.288 25.569 1.744 1.00 22.40 1CIH1031 ATOM 828 C GLU 103 16.380 26.580 2.180 1.00 19.82 1CIH1032 ATOM 829 O GLU 103 17.475 26.012 2.459 1.00 20.44 1CIH1033 ATOM 830 CB GLU 103 15.211 25.694 0.215 1.00 23.02 1CIH1034 ATOM 831 CG GLU 103 16.337 24.949 -0.499 1.00 27.49 1CIH1035 ATOM 832 CD GLU 103 16.379 23.472 -0.197 1.00 34.27 1CIH1036 ATOM 833 OE1 GLU 103 15.245 22.982 -0.143 1.00 36.44 1CIH1037 ATOM 834 OE2 GLU 103 17.436 22.867 -0.029 1.00 38.83 1CIH1038 ATOM 835 OXT GLU 103 16.153 27.754 2.153 1.00 16.51 1CIH1039 TER 836 GLU 103 END theseus_src/examples/d1crj__.pdb000644 000765 000765 00000206747 12153671503 020346 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1crj__ [15842] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1crj__ REMARK 99 ASTRAL SCOP-sun: 15842 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1crj REMARK 99 ASTRAL Source-PDB-REVDAT: 31-JAN-94 REMARK 99 ASTRAL Region: - REMARK 99 ASTRAL ASTRAL-SPACI: 0.41 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.41 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N THR -5 4.672 12.789 -8.872 1.00 54.19 1CRJ 161 ATOM 2 CA THR -5 4.740 11.740 -7.813 1.00 51.90 1CRJ 162 ATOM 3 C THR -5 3.273 11.367 -7.581 1.00 52.89 1CRJ 163 ATOM 4 O THR -5 2.810 10.446 -8.306 1.00 53.14 1CRJ 164 ATOM 5 CB THR -5 5.567 12.177 -6.573 1.00 50.61 1CRJ 165 ATOM 6 OG1 THR -5 5.528 13.652 -6.444 1.00 49.50 1CRJ 166 ATOM 7 CG2 THR -5 6.993 11.607 -6.529 1.00 46.61 1CRJ 167 ATOM 8 N GLU -4 2.644 12.115 -6.704 1.00 51.49 1CRJ 168 ATOM 9 CA GLU -4 1.227 12.022 -6.326 1.00 50.73 1CRJ 169 ATOM 10 C GLU -4 0.856 13.300 -5.536 1.00 49.71 1CRJ 170 ATOM 11 O GLU -4 -0.104 13.428 -4.768 1.00 50.86 1CRJ 171 ATOM 12 CB GLU -4 0.875 10.837 -5.469 1.00 53.34 1CRJ 172 ATOM 13 CG GLU -4 0.514 9.500 -6.066 1.00 54.96 1CRJ 173 ATOM 14 CD GLU -4 1.018 8.268 -5.367 1.00 56.12 1CRJ 174 ATOM 15 OE1 GLU -4 2.119 7.779 -5.578 1.00 55.40 1CRJ 175 ATOM 16 OE2 GLU -4 0.164 7.833 -4.561 1.00 57.42 1CRJ 176 ATOM 17 N PHE -3 1.697 14.273 -5.725 1.00 46.43 1CRJ 177 ATOM 18 CA PHE -3 1.798 15.629 -5.268 1.00 42.45 1CRJ 178 ATOM 19 C PHE -3 2.131 16.420 -6.587 1.00 41.71 1CRJ 179 ATOM 20 O PHE -3 3.155 16.024 -7.196 1.00 43.64 1CRJ 180 ATOM 21 CB PHE -3 2.910 15.910 -4.242 1.00 33.18 1CRJ 181 ATOM 22 CG PHE -3 3.427 17.315 -4.269 1.00 31.01 1CRJ 182 ATOM 23 CD1 PHE -3 2.697 18.376 -3.715 1.00 30.62 1CRJ 183 ATOM 24 CD2 PHE -3 4.573 17.653 -4.985 1.00 33.08 1CRJ 184 ATOM 25 CE1 PHE -3 3.161 19.671 -3.795 1.00 28.84 1CRJ 185 ATOM 26 CE2 PHE -3 5.095 18.951 -5.057 1.00 32.66 1CRJ 186 ATOM 27 CZ PHE -3 4.355 19.992 -4.452 1.00 32.09 1CRJ 187 ATOM 28 N LYS -2 1.334 17.399 -6.888 1.00 39.50 1CRJ 188 ATOM 29 CA LYS -2 1.620 18.217 -8.134 1.00 36.82 1CRJ 189 ATOM 30 C LYS -2 1.807 19.633 -7.611 1.00 34.28 1CRJ 190 ATOM 31 O LYS -2 1.154 19.950 -6.582 1.00 33.54 1CRJ 191 ATOM 32 CB LYS -2 0.525 18.159 -9.150 1.00 39.00 1CRJ 192 ATOM 33 CG LYS -2 1.002 17.811 -10.578 1.00 42.42 1CRJ 193 ATOM 34 CD LYS -2 -0.139 17.660 -11.572 1.00 43.04 1CRJ 194 ATOM 35 CE LYS -2 -1.021 16.474 -11.346 1.00 45.05 1CRJ 195 ATOM 36 NZ LYS -2 -2.135 16.421 -12.331 1.00 47.50 1CRJ 196 ATOM 37 N ALA -1 2.682 20.386 -8.216 1.00 30.83 1CRJ 197 ATOM 38 CA ALA -1 2.954 21.750 -7.768 1.00 28.34 1CRJ 198 ATOM 39 C ALA -1 1.641 22.565 -7.820 1.00 27.36 1CRJ 199 ATOM 40 O ALA -1 0.828 22.346 -8.695 1.00 24.45 1CRJ 200 ATOM 41 CB ALA -1 3.967 22.494 -8.628 1.00 29.96 1CRJ 201 ATOM 42 N GLY 1 1.565 23.479 -6.842 1.00 25.77 1CRJ 202 ATOM 43 CA GLY 1 0.420 24.336 -6.738 1.00 23.05 1CRJ 203 ATOM 44 C GLY 1 0.908 25.766 -6.679 1.00 22.44 1CRJ 204 ATOM 45 O GLY 1 1.941 26.153 -7.233 1.00 26.18 1CRJ 205 ATOM 46 N SER 2 0.107 26.557 -6.005 1.00 19.95 1CRJ 206 ATOM 47 CA SER 2 0.374 27.963 -5.847 1.00 20.48 1CRJ 207 ATOM 48 C SER 2 1.175 28.249 -4.553 1.00 22.50 1CRJ 208 ATOM 49 O SER 2 0.659 28.009 -3.432 1.00 24.06 1CRJ 209 ATOM 50 CB SER 2 -0.970 28.687 -5.923 1.00 14.16 1CRJ 210 ATOM 51 OG SER 2 -0.655 30.039 -5.769 1.00 17.60 1CRJ 211 ATOM 52 N ALA 3 2.412 28.730 -4.776 1.00 20.16 1CRJ 212 ATOM 53 CA ALA 3 3.287 29.145 -3.698 1.00 19.56 1CRJ 213 ATOM 54 C ALA 3 2.632 30.351 -2.991 1.00 17.72 1CRJ 214 ATOM 55 O ALA 3 2.737 30.330 -1.736 1.00 19.87 1CRJ 215 ATOM 56 CB ALA 3 4.674 29.668 -4.074 1.00 17.80 1CRJ 216 ATOM 57 N LYS 4 2.078 31.294 -3.698 1.00 14.03 1CRJ 217 ATOM 58 CA LYS 4 1.408 32.451 -3.072 1.00 14.66 1CRJ 218 ATOM 59 C LYS 4 0.220 32.006 -2.210 1.00 16.14 1CRJ 219 ATOM 60 O LYS 4 0.025 32.491 -1.083 1.00 16.55 1CRJ 220 ATOM 61 CB LYS 4 0.887 33.456 -4.039 1.00 19.28 1CRJ 221 ATOM 62 CG LYS 4 1.820 34.705 -4.140 1.00 25.58 1CRJ 222 ATOM 63 CD LYS 4 1.670 35.212 -5.605 1.00 27.01 1CRJ 223 ATOM 64 CE LYS 4 3.063 35.679 -6.048 1.00 30.69 1CRJ 224 ATOM 65 NZ LYS 4 2.919 36.689 -7.131 1.00 32.71 1CRJ 225 ATOM 66 N LYS 5 -0.625 31.165 -2.744 1.00 15.05 1CRJ 226 ATOM 67 CA LYS 5 -1.813 30.579 -2.056 1.00 15.48 1CRJ 227 ATOM 68 C LYS 5 -1.378 29.838 -0.769 1.00 15.44 1CRJ 228 ATOM 69 O LYS 5 -1.923 29.889 0.324 1.00 12.61 1CRJ 229 ATOM 70 CB LYS 5 -2.335 29.534 -3.049 1.00 20.86 1CRJ 230 ATOM 71 CG LYS 5 -3.611 29.913 -3.852 1.00 29.49 1CRJ 231 ATOM 72 CD LYS 5 -4.742 29.882 -2.866 1.00 34.36 1CRJ 232 ATOM 73 CE LYS 5 -6.164 29.923 -3.359 1.00 37.27 1CRJ 233 ATOM 74 NZ LYS 5 -6.886 29.256 -2.166 1.00 38.85 1CRJ 234 ATOM 75 N GLY 6 -0.337 29.066 -0.928 1.00 15.69 1CRJ 235 ATOM 76 CA GLY 6 0.406 28.231 -0.036 1.00 16.31 1CRJ 236 ATOM 77 C GLY 6 1.002 29.064 1.114 1.00 16.58 1CRJ 237 ATOM 78 O GLY 6 0.800 28.480 2.193 1.00 14.75 1CRJ 238 ATOM 79 N ALA 7 1.529 30.224 0.868 1.00 13.95 1CRJ 239 ATOM 80 CA ALA 7 2.091 31.077 1.943 1.00 15.99 1CRJ 240 ATOM 81 C ALA 7 1.008 31.577 2.916 1.00 16.70 1CRJ 241 ATOM 82 O ALA 7 1.315 31.631 4.114 1.00 16.58 1CRJ 242 ATOM 83 CB ALA 7 2.826 32.258 1.357 1.00 13.18 1CRJ 243 ATOM 84 N THR 8 -0.172 31.895 2.418 1.00 15.87 1CRJ 244 ATOM 85 CA THR 8 -1.312 32.383 3.202 1.00 17.54 1CRJ 245 ATOM 86 C THR 8 -2.041 31.272 3.935 1.00 15.68 1CRJ 246 ATOM 87 O THR 8 -2.674 31.469 4.998 1.00 15.22 1CRJ 247 ATOM 88 CB THR 8 -2.267 33.372 2.419 1.00 21.24 1CRJ 248 ATOM 89 OG1 THR 8 -2.823 32.573 1.333 1.00 20.20 1CRJ 249 ATOM 90 CG2 THR 8 -1.599 34.647 1.843 1.00 20.18 1CRJ 250 ATOM 91 N LEU 9 -1.952 30.051 3.438 1.00 11.93 1CRJ 251 ATOM 92 CA LEU 9 -2.556 28.901 4.114 1.00 12.42 1CRJ 252 ATOM 93 C LEU 9 -1.654 28.705 5.383 1.00 11.11 1CRJ 253 ATOM 94 O LEU 9 -2.100 28.441 6.482 1.00 10.15 1CRJ 254 ATOM 95 CB LEU 9 -2.374 27.669 3.241 1.00 16.03 1CRJ 255 ATOM 96 CG LEU 9 -3.529 26.817 2.792 1.00 21.44 1CRJ 256 ATOM 97 CD1 LEU 9 -4.896 27.403 3.087 1.00 22.08 1CRJ 257 ATOM 98 CD2 LEU 9 -3.392 26.591 1.259 1.00 20.49 1CRJ 258 ATOM 99 N PHE 10 -0.384 28.837 5.102 1.00 11.24 1CRJ 259 ATOM 100 CA PHE 10 0.625 28.691 6.231 1.00 12.15 1CRJ 260 ATOM 101 C PHE 10 0.322 29.725 7.320 1.00 9.29 1CRJ 261 ATOM 102 O PHE 10 0.180 29.430 8.529 1.00 7.25 1CRJ 262 ATOM 103 CB PHE 10 2.068 28.650 5.832 1.00 10.96 1CRJ 263 ATOM 104 CG PHE 10 3.033 28.323 6.982 1.00 9.85 1CRJ 264 ATOM 105 CD1 PHE 10 3.527 29.347 7.777 1.00 11.33 1CRJ 265 ATOM 106 CD2 PHE 10 3.380 27.025 7.232 1.00 12.74 1CRJ 266 ATOM 107 CE1 PHE 10 4.425 29.036 8.787 1.00 13.55 1CRJ 267 ATOM 108 CE2 PHE 10 4.255 26.672 8.292 1.00 14.69 1CRJ 268 ATOM 109 CZ PHE 10 4.788 27.725 9.060 1.00 11.50 1CRJ 269 ATOM 110 N LYS 11 0.181 30.994 6.889 1.00 9.86 1CRJ 270 ATOM 111 CA LYS 11 -0.078 31.986 7.960 1.00 14.66 1CRJ 271 ATOM 112 C LYS 11 -1.348 31.672 8.693 1.00 16.32 1CRJ 272 ATOM 113 O LYS 11 -1.388 31.701 9.951 1.00 17.63 1CRJ 273 ATOM 114 CB LYS 11 0.109 33.397 7.513 1.00 20.17 1CRJ 274 ATOM 115 CG LYS 11 1.550 33.668 6.931 1.00 23.99 1CRJ 275 ATOM 116 CD LYS 11 1.587 35.038 6.311 1.00 27.30 1CRJ 276 ATOM 117 CE LYS 11 1.722 35.142 4.807 1.00 25.91 1CRJ 277 ATOM 118 NZ LYS 11 2.045 36.582 4.495 1.00 28.01 1CRJ 278 ATOM 119 N THR 12 -2.413 31.255 8.044 1.00 17.00 1CRJ 279 ATOM 120 CA THR 12 -3.687 30.997 8.744 1.00 15.59 1CRJ 280 ATOM 121 C THR 12 -3.784 29.672 9.405 1.00 14.76 1CRJ 281 ATOM 122 O THR 12 -4.684 29.553 10.284 1.00 16.84 1CRJ 282 ATOM 123 CB THR 12 -4.893 31.390 7.810 1.00 21.60 1CRJ 283 ATOM 124 OG1 THR 12 -4.912 30.709 6.516 1.00 23.84 1CRJ 284 ATOM 125 CG2 THR 12 -4.948 32.890 7.455 1.00 24.03 1CRJ 285 ATOM 126 N ARG 13 -3.029 28.665 9.011 1.00 14.15 1CRJ 286 ATOM 127 CA ARG 13 -3.141 27.322 9.614 1.00 14.36 1CRJ 287 ATOM 128 C ARG 13 -1.936 26.740 10.288 1.00 10.98 1CRJ 288 ATOM 129 O ARG 13 -2.009 25.711 10.954 1.00 11.62 1CRJ 289 ATOM 130 CB ARG 13 -3.466 26.231 8.502 1.00 15.69 1CRJ 290 ATOM 131 CG ARG 13 -4.813 26.583 7.886 1.00 24.13 1CRJ 291 ATOM 132 CD ARG 13 -5.939 26.100 8.748 1.00 29.37 1CRJ 292 ATOM 133 NE ARG 13 -6.435 24.818 8.283 1.00 36.06 1CRJ 293 ATOM 134 CZ ARG 13 -7.504 24.156 8.680 1.00 38.24 1CRJ 294 ATOM 135 NH1 ARG 13 -7.789 22.961 8.155 1.00 40.46 1CRJ 295 ATOM 136 NH2 ARG 13 -8.289 24.647 9.632 1.00 39.56 1CRJ 296 ATOM 137 N CYS 14 -0.751 27.290 10.066 1.00 9.95 1CRJ 297 ATOM 138 CA CYS 14 0.415 26.630 10.721 1.00 5.94 1CRJ 298 ATOM 139 C CYS 14 1.225 27.605 11.534 1.00 6.24 1CRJ 299 ATOM 140 O CYS 14 1.975 27.119 12.421 1.00 6.59 1CRJ 300 ATOM 141 CB CYS 14 1.299 26.267 9.511 1.00 9.00 1CRJ 301 ATOM 142 SG CYS 14 0.637 25.214 8.263 1.00 11.82 1 1CRJ 302 ATOM 143 N LEU 15 1.166 28.881 11.210 1.00 5.90 1CRJ 303 ATOM 144 CA LEU 15 2.030 29.910 11.845 1.00 8.94 1CRJ 304 ATOM 145 C LEU 15 1.863 29.993 13.369 1.00 9.77 1CRJ 305 ATOM 146 O LEU 15 2.800 30.381 14.114 1.00 9.02 1CRJ 306 ATOM 147 CB LEU 15 1.821 31.235 11.129 1.00 9.33 1CRJ 307 ATOM 148 CG LEU 15 2.616 32.426 11.585 1.00 9.36 1CRJ 308 ATOM 149 CD1 LEU 15 4.077 32.339 11.226 1.00 12.75 1CRJ 309 ATOM 150 CD2 LEU 15 2.014 33.728 11.181 1.00 11.68 1CRJ 310 ATOM 151 N GLN 16 0.619 29.759 13.734 1.00 6.82 1CRJ 311 ATOM 152 CA GLN 16 0.304 29.715 15.201 1.00 11.23 1CRJ 312 ATOM 153 C GLN 16 1.368 28.903 15.943 1.00 12.05 1CRJ 313 ATOM 154 O GLN 16 1.776 29.329 17.042 1.00 13.67 1CRJ 314 ATOM 155 CB GLN 16 -1.020 29.022 15.409 1.00 12.98 1CRJ 315 ATOM 156 CG GLN 16 -1.496 28.928 16.869 1.00 18.25 1CRJ 316 ATOM 157 CD GLN 16 -2.650 27.950 16.973 1.00 17.93 1CRJ 317 ATOM 158 OE1 GLN 16 -3.225 27.524 15.952 1.00 18.21 1CRJ 318 ATOM 159 NE2 GLN 16 -3.015 27.614 18.217 1.00 19.79 1CRJ 319 ATOM 160 N CYS 17 1.778 27.778 15.388 1.00 12.56 1CRJ 320 ATOM 161 CA CYS 17 2.747 26.894 16.073 1.00 11.17 1CRJ 321 ATOM 162 C CYS 17 4.112 26.749 15.502 1.00 10.22 1CRJ 322 ATOM 163 O CYS 17 4.969 26.091 16.136 1.00 11.66 1CRJ 323 ATOM 164 CB CYS 17 2.101 25.460 16.160 1.00 10.37 1CRJ 324 ATOM 165 SG CYS 17 0.471 25.569 17.013 1.00 11.85 1 1CRJ 325 ATOM 166 N HIS 18 4.313 27.243 14.265 1.00 9.12 1CRJ 326 ATOM 167 CA HIS 18 5.665 27.044 13.653 1.00 9.61 1CRJ 327 ATOM 168 C HIS 18 6.198 28.214 12.876 1.00 10.03 1CRJ 328 ATOM 169 O HIS 18 5.477 29.042 12.283 1.00 11.40 1CRJ 329 ATOM 170 CB HIS 18 5.607 25.896 12.608 1.00 4.78 1CRJ 330 ATOM 171 CG HIS 18 5.240 24.540 12.939 1.00 4.00 1CRJ 331 ATOM 172 ND1 HIS 18 6.155 23.592 13.374 1.00 4.00 1CRJ 332 ATOM 173 CD2 HIS 18 4.062 23.879 12.907 1.00 5.98 1CRJ 333 ATOM 174 CE1 HIS 18 5.502 22.452 13.553 1.00 5.67 1CRJ 334 ATOM 175 NE2 HIS 18 4.157 22.570 13.305 1.00 6.06 1CRJ 335 ATOM 176 N THR 19 7.493 28.206 12.743 1.00 9.72 1CRJ 336 ATOM 177 CA THR 19 8.227 29.216 11.913 1.00 11.28 1CRJ 337 ATOM 178 C THR 19 8.880 28.420 10.783 1.00 8.66 1CRJ 338 ATOM 179 O THR 19 8.947 27.147 10.891 1.00 6.40 1CRJ 339 ATOM 180 CB THR 19 9.302 30.052 12.748 1.00 9.76 1CRJ 340 ATOM 181 OG1 THR 19 10.211 29.022 13.187 1.00 10.39 1CRJ 341 ATOM 182 CG2 THR 19 8.687 30.893 13.849 1.00 9.21 1CRJ 342 ATOM 183 N VAL 20 9.270 29.073 9.705 1.00 10.44 1CRJ 343 ATOM 184 CA VAL 20 9.883 28.261 8.614 1.00 11.97 1CRJ 344 ATOM 185 C VAL 20 11.284 28.836 8.314 1.00 13.08 1CRJ 345 ATOM 186 O VAL 20 12.069 28.193 7.612 1.00 15.69 1CRJ 346 ATOM 187 CB VAL 20 9.062 28.317 7.306 1.00 18.12 1CRJ 347 ATOM 188 CG1 VAL 20 7.899 27.396 7.096 1.00 17.52 1CRJ 348 ATOM 189 CG2 VAL 20 8.679 29.770 7.043 1.00 17.81 1CRJ 349 ATOM 190 N GLU 21 11.586 30.008 8.823 1.00 14.74 1CRJ 350 ATOM 191 CA GLU 21 12.893 30.588 8.468 1.00 16.40 1CRJ 351 ATOM 192 C GLU 21 14.077 29.942 9.136 1.00 16.88 1CRJ 352 ATOM 193 O GLU 21 14.112 29.396 10.228 1.00 12.61 1CRJ 353 ATOM 194 CB GLU 21 12.876 32.080 8.630 1.00 20.31 1CRJ 354 ATOM 195 CG GLU 21 12.470 32.736 9.912 1.00 31.42 1CRJ 355 ATOM 196 CD GLU 21 11.142 32.408 10.554 1.00 34.17 1CRJ 356 ATOM 197 OE1 GLU 21 10.285 31.705 10.030 1.00 34.85 1CRJ 357 ATOM 198 OE2 GLU 21 11.074 32.952 11.685 1.00 35.25 1CRJ 358 ATOM 199 N LYS 22 15.196 30.012 8.452 1.00 18.80 1CRJ 359 ATOM 200 CA LYS 22 16.513 29.524 8.879 1.00 20.51 1CRJ 360 ATOM 201 C LYS 22 16.860 30.335 10.103 1.00 20.38 1CRJ 361 ATOM 202 O LYS 22 16.881 31.591 10.030 1.00 21.16 1CRJ 362 ATOM 203 CB LYS 22 17.517 29.836 7.746 1.00 25.77 1CRJ 363 ATOM 204 CG LYS 22 18.981 29.980 8.157 1.00 26.94 1CRJ 364 ATOM 205 CD LYS 22 19.566 28.587 8.307 1.00 29.55 1CRJ 365 ATOM 206 CE LYS 22 20.962 28.606 8.933 1.00 30.78 1CRJ 366 ATOM 207 NZ LYS 22 21.751 27.465 8.353 1.00 29.40 1CRJ 367 ATOM 208 N GLY 23 17.105 29.742 11.249 1.00 21.96 1CRJ 368 ATOM 209 CA GLY 23 17.424 30.750 12.376 1.00 21.03 1CRJ 369 ATOM 210 C GLY 23 16.205 31.337 13.046 1.00 20.11 1CRJ 370 ATOM 211 O GLY 23 16.296 32.381 13.776 1.00 22.05 1CRJ 371 ATOM 212 N GLY 24 15.051 30.728 12.844 1.00 18.58 1CRJ 372 ATOM 213 CA GLY 24 13.727 31.066 13.440 1.00 13.54 1CRJ 373 ATOM 214 C GLY 24 13.638 30.026 14.613 1.00 13.18 1CRJ 374 ATOM 215 O GLY 24 14.203 28.935 14.598 1.00 12.50 1CRJ 375 ATOM 216 N PRO 25 12.923 30.416 15.636 1.00 14.04 1CRJ 376 ATOM 217 CA PRO 25 12.752 29.546 16.793 1.00 14.76 1CRJ 377 ATOM 218 C PRO 25 11.633 28.539 16.772 1.00 12.61 1CRJ 378 ATOM 219 O PRO 25 10.702 28.558 15.953 1.00 13.13 1CRJ 379 ATOM 220 CB PRO 25 12.521 30.592 17.957 1.00 15.19 1CRJ 380 ATOM 221 CG PRO 25 11.711 31.646 17.250 1.00 16.92 1CRJ 381 ATOM 222 CD PRO 25 12.205 31.718 15.778 1.00 13.78 1CRJ 382 ATOM 223 N HIS 26 11.756 27.616 17.711 1.00 13.58 1CRJ 383 ATOM 224 CA HIS 26 10.738 26.606 17.996 1.00 12.75 1CRJ 384 ATOM 225 C HIS 26 9.659 27.377 18.807 1.00 12.87 1CRJ 385 ATOM 226 O HIS 26 10.077 28.310 19.530 1.00 11.16 1CRJ 386 ATOM 227 CB HIS 26 11.184 25.410 18.842 1.00 13.45 1CRJ 387 ATOM 228 CG HIS 26 12.313 24.658 18.185 1.00 13.70 1CRJ 388 ATOM 229 ND1 HIS 26 12.450 24.435 16.826 1.00 10.94 1CRJ 389 ATOM 230 CD2 HIS 26 13.346 24.008 18.794 1.00 13.48 1CRJ 390 ATOM 231 CE1 HIS 26 13.513 23.749 16.590 1.00 10.56 1CRJ 391 ATOM 232 NE2 HIS 26 14.110 23.472 17.816 1.00 13.80 1CRJ 392 ATOM 233 N LYS 27 8.406 27.017 18.590 1.00 10.33 1CRJ 393 ATOM 234 CA LYS 27 7.328 27.621 19.383 1.00 9.27 1CRJ 394 ATOM 235 C LYS 27 6.617 26.414 19.976 1.00 10.73 1CRJ 395 ATOM 236 O LYS 27 7.380 25.473 20.456 1.00 10.14 1CRJ 396 ATOM 237 CB LYS 27 6.521 28.635 18.644 1.00 10.19 1CRJ 397 ATOM 238 CG LYS 27 7.415 29.775 18.089 1.00 12.88 1CRJ 398 ATOM 239 CD LYS 27 6.566 30.880 17.487 1.00 14.84 1CRJ 399 ATOM 240 CE LYS 27 5.896 30.364 16.191 1.00 15.46 1CRJ 400 ATOM 241 NZ LYS 27 5.254 31.487 15.503 1.00 15.09 1CRJ 401 ATOM 242 N VAL 28 5.317 26.285 19.782 1.00 9.75 1CRJ 402 ATOM 243 CA VAL 28 4.570 25.116 20.142 1.00 9.67 1CRJ 403 ATOM 244 C VAL 28 5.150 23.924 19.369 1.00 12.86 1CRJ 404 ATOM 245 O VAL 28 5.459 22.874 19.950 1.00 12.14 1CRJ 405 ATOM 246 CB VAL 28 3.029 25.311 19.878 1.00 9.57 1CRJ 406 ATOM 247 CG1 VAL 28 2.323 23.979 20.017 1.00 7.27 1CRJ 407 ATOM 248 CG2 VAL 28 2.573 26.290 20.971 1.00 7.72 1CRJ 408 ATOM 249 N GLY 29 5.256 24.186 18.031 1.00 11.54 1CRJ 409 ATOM 250 CA GLY 29 5.852 23.148 17.183 1.00 11.24 1CRJ 410 ATOM 251 C GLY 29 7.279 23.612 16.818 1.00 10.89 1CRJ 411 ATOM 252 O GLY 29 7.653 24.764 17.020 1.00 9.49 1CRJ 412 ATOM 253 N PRO 30 8.069 22.707 16.254 1.00 11.26 1CRJ 413 ATOM 254 CA PRO 30 9.449 23.026 15.910 1.00 11.51 1CRJ 414 ATOM 255 C PRO 30 9.552 23.914 14.681 1.00 12.71 1CRJ 415 ATOM 256 O PRO 30 8.588 23.868 13.913 1.00 12.27 1CRJ 416 ATOM 257 CB PRO 30 10.076 21.674 15.672 1.00 10.38 1CRJ 417 ATOM 258 CG PRO 30 8.962 20.726 15.411 1.00 12.04 1CRJ 418 ATOM 259 CD PRO 30 7.703 21.319 15.984 1.00 11.07 1CRJ 419 ATOM 260 N ASN 31 10.664 24.592 14.577 1.00 14.24 1CRJ 420 ATOM 261 CA ASN 31 11.012 25.404 13.366 1.00 15.05 1CRJ 421 ATOM 262 C ASN 31 11.113 24.344 12.216 1.00 15.41 1CRJ 422 ATOM 263 O ASN 31 11.676 23.246 12.499 1.00 13.66 1CRJ 423 ATOM 264 CB ASN 31 12.244 26.233 13.513 1.00 12.81 1CRJ 424 ATOM 265 CG ASN 31 12.810 26.854 12.223 1.00 14.52 1CRJ 425 ATOM 266 OD1 ASN 31 13.741 26.166 11.672 1.00 14.55 1CRJ 426 ATOM 267 ND2 ASN 31 12.292 28.006 11.882 1.00 7.45 1CRJ 427 ATOM 268 N LEU 32 10.541 24.743 11.054 1.00 12.93 1CRJ 428 ATOM 269 CA LEU 32 10.599 23.721 9.991 1.00 15.45 1CRJ 429 ATOM 270 C LEU 32 11.738 23.968 8.971 1.00 14.53 1CRJ 430 ATOM 271 O LEU 32 11.715 23.228 7.938 1.00 15.37 1CRJ 431 ATOM 272 CB LEU 32 9.209 23.571 9.359 1.00 12.34 1CRJ 432 ATOM 273 CG LEU 32 7.940 23.357 10.153 1.00 13.80 1CRJ 433 ATOM 274 CD1 LEU 32 6.696 23.689 9.282 1.00 10.73 1CRJ 434 ATOM 275 CD2 LEU 32 7.822 21.946 10.694 1.00 13.30 1CRJ 435 ATOM 276 N HIS 33 12.627 24.906 9.164 1.00 13.56 1CRJ 436 ATOM 277 CA HIS 33 13.738 25.098 8.201 1.00 15.82 1CRJ 437 ATOM 278 C HIS 33 14.440 23.785 7.972 1.00 18.26 1CRJ 438 ATOM 279 O HIS 33 14.706 22.951 8.863 1.00 16.30 1CRJ 439 ATOM 280 CB HIS 33 14.801 26.168 8.475 1.00 20.76 1CRJ 440 ATOM 281 CG HIS 33 15.267 26.856 7.210 1.00 26.37 1CRJ 441 ATOM 282 ND1 HIS 33 14.541 27.849 6.563 1.00 25.99 1CRJ 442 ATOM 283 CD2 HIS 33 16.421 26.637 6.467 1.00 23.40 1CRJ 443 ATOM 284 CE1 HIS 33 15.238 28.231 5.485 1.00 25.91 1CRJ 444 ATOM 285 NE2 HIS 33 16.345 27.500 5.435 1.00 24.85 1CRJ 445 ATOM 286 N GLY 34 14.634 23.531 6.641 1.00 19.26 1CRJ 446 ATOM 287 CA GLY 34 15.269 22.371 6.130 1.00 17.12 1CRJ 447 ATOM 288 C GLY 34 14.603 21.060 6.485 1.00 17.35 1CRJ 448 ATOM 289 O GLY 34 15.343 20.078 6.513 1.00 16.75 1CRJ 449 ATOM 290 N ILE 35 13.287 20.984 6.586 1.00 18.31 1CRJ 450 ATOM 291 CA ILE 35 12.560 19.753 6.898 1.00 18.75 1CRJ 451 ATOM 292 C ILE 35 12.476 18.698 5.835 1.00 19.24 1CRJ 452 ATOM 293 O ILE 35 12.291 17.475 6.145 1.00 18.08 1CRJ 453 ATOM 294 CB ILE 35 11.119 20.151 7.419 1.00 21.44 1CRJ 454 ATOM 295 CG1 ILE 35 10.352 19.009 8.116 1.00 22.37 1CRJ 455 ATOM 296 CG2 ILE 35 10.305 20.820 6.276 1.00 21.57 1CRJ 456 ATOM 297 CD1 ILE 35 10.897 18.508 9.505 1.00 22.29 1CRJ 457 ATOM 298 N PHE 36 12.582 19.078 4.570 1.00 19.83 1CRJ 458 ATOM 299 CA PHE 36 12.457 18.065 3.482 1.00 21.81 1CRJ 459 ATOM 300 C PHE 36 13.700 17.222 3.448 1.00 21.48 1CRJ 460 ATOM 301 O PHE 36 14.802 17.730 3.597 1.00 21.25 1CRJ 461 ATOM 302 CB PHE 36 12.119 18.716 2.091 1.00 24.89 1CRJ 462 ATOM 303 CG PHE 36 10.707 19.219 2.121 1.00 21.93 1CRJ 463 ATOM 304 CD1 PHE 36 9.689 18.292 1.883 1.00 22.24 1CRJ 464 ATOM 305 CD2 PHE 36 10.402 20.513 2.464 1.00 23.10 1CRJ 465 ATOM 306 CE1 PHE 36 8.374 18.694 1.931 1.00 22.26 1CRJ 466 ATOM 307 CE2 PHE 36 9.051 20.919 2.526 1.00 22.72 1CRJ 467 ATOM 308 CZ PHE 36 8.038 20.019 2.226 1.00 19.84 1CRJ 468 ATOM 309 N GLY 37 13.512 15.925 3.314 1.00 23.37 1CRJ 469 ATOM 310 CA GLY 37 14.715 15.044 3.334 1.00 24.71 1CRJ 470 ATOM 311 C GLY 37 15.264 14.759 4.717 1.00 26.73 1CRJ 471 ATOM 312 O GLY 37 16.241 14.013 4.775 1.00 28.14 1CRJ 472 ATOM 313 N ARG 38 14.731 15.342 5.765 1.00 26.69 1CRJ 473 ATOM 314 CA ARG 38 15.185 15.102 7.183 1.00 25.44 1CRJ 474 ATOM 315 C ARG 38 14.191 14.054 7.711 1.00 23.17 1CRJ 475 ATOM 316 O ARG 38 13.121 13.841 7.124 1.00 22.77 1CRJ 476 ATOM 317 CB ARG 38 15.109 16.385 8.007 1.00 27.92 1CRJ 477 ATOM 318 CG ARG 38 16.037 16.886 8.965 1.00 29.60 1CRJ 478 ATOM 319 CD ARG 38 15.995 17.799 10.078 1.00 33.43 1CRJ 479 ATOM 320 NE ARG 38 14.796 18.552 10.421 1.00 35.83 1CRJ 480 ATOM 321 CZ ARG 38 14.650 19.878 10.255 1.00 34.30 1CRJ 481 ATOM 322 NH1 ARG 38 13.556 20.564 10.539 1.00 29.70 1CRJ 482 ATOM 323 NH2 ARG 38 15.714 20.555 9.776 1.00 35.76 1CRJ 483 ATOM 324 N HIS 39 14.552 13.304 8.740 1.00 22.00 1CRJ 484 ATOM 325 CA HIS 39 13.572 12.339 9.278 1.00 20.15 1CRJ 485 ATOM 326 C HIS 39 12.814 13.111 10.381 1.00 17.69 1CRJ 486 ATOM 327 O HIS 39 13.347 14.162 10.818 1.00 18.87 1CRJ 487 ATOM 328 CB HIS 39 14.063 11.039 9.856 1.00 22.22 1CRJ 488 ATOM 329 CG HIS 39 14.751 10.109 8.915 1.00 23.13 1CRJ 489 ATOM 330 ND1 HIS 39 16.053 10.246 8.508 1.00 24.82 1CRJ 490 ATOM 331 CD2 HIS 39 14.291 8.970 8.332 1.00 24.60 1CRJ 491 ATOM 332 CE1 HIS 39 16.350 9.245 7.713 1.00 24.06 1CRJ 492 ATOM 333 NE2 HIS 39 15.315 8.454 7.582 1.00 25.26 1CRJ 493 ATOM 334 N SER 40 11.691 12.564 10.763 1.00 15.84 1CRJ 494 ATOM 335 CA SER 40 10.845 13.131 11.825 1.00 16.46 1CRJ 495 ATOM 336 C SER 40 11.537 13.058 13.208 1.00 16.42 1CRJ 496 ATOM 337 O SER 40 12.270 12.127 13.507 1.00 13.13 1CRJ 497 ATOM 338 CB SER 40 9.504 12.437 11.837 1.00 15.73 1CRJ 498 ATOM 339 OG SER 40 9.612 11.033 11.864 1.00 21.89 1CRJ 499 ATOM 340 N GLY 41 11.295 14.060 14.026 1.00 18.27 1CRJ 500 ATOM 341 CA GLY 41 11.840 14.176 15.385 1.00 18.79 1CRJ 501 ATOM 342 C GLY 41 13.311 14.480 15.493 1.00 18.71 1CRJ 502 ATOM 343 O GLY 41 13.922 13.931 16.438 1.00 18.04 1CRJ 503 ATOM 344 N GLN 42 14.011 15.287 14.699 1.00 18.24 1CRJ 504 ATOM 345 CA GLN 42 15.442 15.484 14.820 1.00 18.71 1CRJ 505 ATOM 346 C GLN 42 15.965 16.890 14.945 1.00 17.64 1CRJ 506 ATOM 347 O GLN 42 17.184 17.131 14.832 1.00 18.53 1CRJ 507 ATOM 348 CB GLN 42 16.295 14.816 13.710 1.00 20.74 1CRJ 508 ATOM 349 CG GLN 42 15.936 13.426 13.450 1.00 24.30 1CRJ 509 ATOM 350 CD GLN 42 16.667 12.322 14.101 1.00 27.08 1CRJ 510 ATOM 351 OE1 GLN 42 16.192 11.166 13.965 1.00 30.88 1CRJ 511 ATOM 352 NE2 GLN 42 17.773 12.603 14.759 1.00 27.76 1CRJ 512 ATOM 353 N ALA 43 15.073 17.832 15.049 1.00 17.82 1CRJ 513 ATOM 354 CA ALA 43 15.542 19.239 15.224 1.00 17.78 1CRJ 514 ATOM 355 C ALA 43 16.093 19.232 16.664 1.00 18.64 1CRJ 515 ATOM 356 O ALA 43 15.509 18.690 17.641 1.00 17.74 1CRJ 516 ATOM 357 CB ALA 43 14.402 20.199 15.036 1.00 17.42 1CRJ 517 ATOM 358 N GLU 44 17.205 19.952 16.806 1.00 19.49 1CRJ 518 ATOM 359 CA GLU 44 17.779 19.957 18.192 1.00 18.59 1CRJ 519 ATOM 360 C GLU 44 17.097 21.063 18.980 1.00 16.97 1CRJ 520 ATOM 361 O GLU 44 16.554 22.051 18.467 1.00 11.06 1CRJ 521 ATOM 362 CB GLU 44 19.260 20.064 18.074 1.00 23.14 1CRJ 522 ATOM 363 CG GLU 44 20.071 20.718 19.165 1.00 32.65 1CRJ 523 ATOM 364 CD GLU 44 21.546 20.577 18.999 1.00 38.73 1CRJ 524 ATOM 365 OE1 GLU 44 22.323 20.343 19.903 1.00 42.89 1CRJ 525 ATOM 366 OE2 GLU 44 21.881 20.692 17.793 1.00 43.90 1CRJ 526 ATOM 367 N GLY 45 17.060 20.829 20.324 1.00 15.74 1CRJ 527 ATOM 368 CA GLY 45 16.473 21.761 21.248 1.00 12.84 1CRJ 528 ATOM 369 C GLY 45 14.964 21.651 21.320 1.00 13.38 1CRJ 529 ATOM 370 O GLY 45 14.405 22.516 22.057 1.00 17.40 1CRJ 530 ATOM 371 N TYR 46 14.326 20.708 20.709 1.00 13.31 1CRJ 531 ATOM 372 CA TYR 46 12.858 20.524 20.756 1.00 15.29 1CRJ 532 ATOM 373 C TYR 46 12.407 19.201 21.358 1.00 15.73 1CRJ 533 ATOM 374 O TYR 46 12.847 18.110 21.001 1.00 16.41 1CRJ 534 ATOM 375 CB TYR 46 12.179 20.797 19.379 1.00 12.25 1CRJ 535 ATOM 376 CG TYR 46 10.655 20.796 19.489 1.00 10.95 1CRJ 536 ATOM 377 CD1 TYR 46 9.940 21.955 19.738 1.00 10.02 1CRJ 537 ATOM 378 CD2 TYR 46 9.985 19.576 19.296 1.00 7.20 1CRJ 538 ATOM 379 CE1 TYR 46 8.536 21.910 19.830 1.00 8.55 1CRJ 539 ATOM 380 CE2 TYR 46 8.595 19.549 19.360 1.00 9.78 1CRJ 540 ATOM 381 CZ TYR 46 7.886 20.721 19.611 1.00 6.41 1CRJ 541 ATOM 382 OH TYR 46 6.530 20.591 19.724 1.00 8.30 1CRJ 542 ATOM 383 N SER 47 11.453 19.305 22.304 1.00 14.96 1CRJ 543 ATOM 384 CA SER 47 10.896 18.096 22.974 1.00 16.25 1CRJ 544 ATOM 385 C SER 47 9.787 17.413 22.163 1.00 15.89 1CRJ 545 ATOM 386 O SER 47 8.560 17.672 22.254 1.00 15.92 1CRJ 546 ATOM 387 CB SER 47 10.447 18.513 24.391 1.00 17.55 1CRJ 547 ATOM 388 OG SER 47 9.916 17.272 25.015 1.00 23.74 1CRJ 548 ATOM 389 N TYR 48 10.157 16.484 21.295 1.00 13.61 1CRJ 549 ATOM 390 CA TYR 48 9.191 15.729 20.483 1.00 15.12 1CRJ 550 ATOM 391 C TYR 48 8.560 14.602 21.275 1.00 16.57 1CRJ 551 ATOM 392 O TYR 48 9.134 14.246 22.304 1.00 20.03 1CRJ 552 ATOM 393 CB TYR 48 9.992 14.995 19.366 1.00 12.55 1CRJ 553 ATOM 394 CG TYR 48 10.491 15.940 18.288 1.00 9.91 1CRJ 554 ATOM 395 CD1 TYR 48 9.577 16.290 17.232 1.00 15.26 1CRJ 555 ATOM 396 CD2 TYR 48 11.786 16.329 18.242 1.00 9.35 1CRJ 556 ATOM 397 CE1 TYR 48 9.997 17.062 16.126 1.00 15.43 1CRJ 557 ATOM 398 CE2 TYR 48 12.240 17.122 17.169 1.00 16.11 1CRJ 558 ATOM 399 CZ TYR 48 11.331 17.491 16.146 1.00 17.72 1CRJ 559 ATOM 400 OH TYR 48 11.855 18.273 15.167 1.00 20.72 1CRJ 560 ATOM 401 N THR 49 7.422 14.071 20.856 1.00 18.71 1CRJ 561 ATOM 402 CA THR 49 6.784 12.941 21.473 1.00 18.39 1CRJ 562 ATOM 403 C THR 49 7.613 11.693 21.095 1.00 20.39 1CRJ 563 ATOM 404 O THR 49 8.375 11.831 20.135 1.00 19.54 1CRJ 564 ATOM 405 CB THR 49 5.320 12.680 21.014 1.00 17.87 1CRJ 565 ATOM 406 OG1 THR 49 5.356 12.639 19.579 1.00 15.49 1CRJ 566 ATOM 407 CG2 THR 49 4.331 13.759 21.531 1.00 17.33 1CRJ 567 ATOM 408 N ASP 50 7.415 10.638 21.901 1.00 21.73 1CRJ 568 ATOM 409 CA ASP 50 8.075 9.361 21.728 1.00 24.96 1CRJ 569 ATOM 410 C ASP 50 7.747 8.905 20.273 1.00 25.75 1CRJ 570 ATOM 411 O ASP 50 8.655 8.522 19.558 1.00 27.51 1CRJ 571 ATOM 412 CB ASP 50 7.706 8.323 22.802 1.00 26.50 1CRJ 572 ATOM 413 CG ASP 50 8.654 8.190 23.967 1.00 31.11 1CRJ 573 ATOM 414 OD1 ASP 50 8.507 7.422 24.980 1.00 32.49 1CRJ 574 ATOM 415 OD2 ASP 50 9.707 8.907 23.990 1.00 33.26 1CRJ 575 ATOM 416 N ALA 51 6.491 9.012 19.943 1.00 24.84 1CRJ 576 ATOM 417 CA ALA 51 5.782 8.683 18.737 1.00 25.01 1CRJ 577 ATOM 418 C ALA 51 6.311 9.122 17.387 1.00 24.02 1CRJ 578 ATOM 419 O ALA 51 6.372 8.285 16.435 1.00 24.11 1CRJ 579 ATOM 420 CB ALA 51 4.318 9.131 18.856 1.00 23.89 1CRJ 580 ATOM 421 N ILE 52 6.613 10.423 17.272 1.00 21.68 1CRJ 581 ATOM 422 CA ILE 52 7.107 10.957 16.000 1.00 20.64 1CRJ 582 ATOM 423 C ILE 52 8.563 10.535 15.796 1.00 21.46 1CRJ 583 ATOM 424 O ILE 52 9.033 10.253 14.688 1.00 21.21 1CRJ 584 ATOM 425 CB ILE 52 6.838 12.490 15.888 1.00 18.73 1CRJ 585 ATOM 426 CG1 ILE 52 7.074 12.926 14.423 1.00 17.52 1CRJ 586 ATOM 427 CG2 ILE 52 7.764 13.244 16.935 1.00 17.09 1CRJ 587 ATOM 428 CD1 ILE 52 6.265 14.166 13.977 1.00 16.50 1CRJ 588 ATOM 429 N ILE 53 9.264 10.440 16.918 1.00 20.90 1CRJ 589 ATOM 430 CA ILE 53 10.668 10.001 16.836 1.00 23.13 1CRJ 590 ATOM 431 C ILE 53 10.724 8.578 16.255 1.00 23.29 1CRJ 591 ATOM 432 O ILE 53 11.620 8.300 15.465 1.00 23.18 1CRJ 592 ATOM 433 CB ILE 53 11.370 10.049 18.255 1.00 23.44 1CRJ 593 ATOM 434 CG1 ILE 53 11.438 11.505 18.735 1.00 22.32 1CRJ 594 ATOM 435 CG2 ILE 53 12.764 9.350 18.243 1.00 22.06 1CRJ 595 ATOM 436 CD1 ILE 53 12.194 11.776 20.064 1.00 21.23 1CRJ 596 ATOM 437 N LYS 54 9.816 7.766 16.715 1.00 24.83 1CRJ 597 ATOM 438 CA LYS 54 9.716 6.354 16.387 1.00 29.78 1CRJ 598 ATOM 439 C LYS 54 9.090 6.071 15.032 1.00 30.49 1CRJ 599 ATOM 440 O LYS 54 9.270 5.039 14.417 1.00 30.96 1CRJ 600 ATOM 441 CB LYS 54 8.915 5.649 17.532 1.00 31.49 1CRJ 601 ATOM 442 CG LYS 54 9.707 5.778 18.845 1.00 33.73 1CRJ 602 ATOM 443 CD LYS 54 9.534 4.652 19.823 1.00 36.51 1CRJ 603 ATOM 444 CE LYS 54 8.096 4.608 20.348 1.00 37.55 1CRJ 604 ATOM 445 NZ LYS 54 8.035 4.380 21.801 1.00 36.15 1CRJ 605 ATOM 446 N LYS 55 8.283 7.030 14.597 1.00 32.51 1CRJ 606 ATOM 447 CA LYS 55 7.620 6.924 13.293 1.00 32.23 1CRJ 607 ATOM 448 C LYS 55 8.787 6.908 12.275 1.00 34.42 1CRJ 608 ATOM 449 O LYS 55 8.797 6.148 11.281 1.00 35.70 1CRJ 609 ATOM 450 CB LYS 55 6.649 8.061 13.079 1.00 31.37 1CRJ 610 ATOM 451 CG LYS 55 5.522 7.946 12.080 1.00 29.95 1CRJ 611 ATOM 452 CD LYS 55 5.746 7.012 10.913 1.00 29.04 1CRJ 612 ATOM 453 CE LYS 55 4.676 7.087 9.845 1.00 30.26 1CRJ 613 ATOM 454 NZ LYS 55 3.430 6.432 10.331 1.00 27.94 1CRJ 614 ATOM 455 N ASN 56 9.807 7.683 12.541 1.00 33.67 1CRJ 615 ATOM 456 CA ASN 56 11.026 7.910 11.828 1.00 33.90 1CRJ 616 ATOM 457 C ASN 56 10.772 8.250 10.353 1.00 35.03 1CRJ 617 ATOM 458 O ASN 56 11.544 7.852 9.464 1.00 34.04 1CRJ 618 ATOM 459 CB ASN 56 12.073 6.817 12.005 1.00 33.68 1CRJ 619 ATOM 460 CG ASN 56 13.451 7.204 11.486 1.00 31.39 1CRJ 620 ATOM 461 OD1 ASN 56 14.155 6.364 10.907 1.00 31.40 1CRJ 621 ATOM 462 ND2 ASN 56 13.849 8.451 11.643 1.00 31.86 1CRJ 622 ATOM 463 N VAL 57 9.749 9.066 10.167 1.00 35.04 1CRJ 623 ATOM 464 CA VAL 57 9.379 9.529 8.815 1.00 34.47 1CRJ 624 ATOM 465 C VAL 57 10.514 10.263 8.139 1.00 34.51 1CRJ 625 ATOM 466 O VAL 57 11.249 11.087 8.690 1.00 32.25 1CRJ 626 ATOM 467 CB VAL 57 8.111 10.399 8.949 1.00 35.62 1CRJ 627 ATOM 468 CG1 VAL 57 7.687 11.116 7.682 1.00 37.21 1CRJ 628 ATOM 469 CG2 VAL 57 6.934 9.580 9.485 1.00 34.82 1CRJ 629 ATOM 470 N LEU 58 10.615 9.936 6.822 1.00 35.35 1CRJ 630 ATOM 471 CA LEU 58 11.609 10.647 5.968 1.00 34.96 1CRJ 631 ATOM 472 C LEU 58 10.650 11.510 5.101 1.00 34.49 1CRJ 632 ATOM 473 O LEU 58 9.793 10.973 4.359 1.00 34.88 1CRJ 633 ATOM 474 CB LEU 58 12.597 9.736 5.341 1.00 37.79 1CRJ 634 ATOM 475 CG LEU 58 13.829 10.135 4.564 1.00 37.85 1CRJ 635 ATOM 476 CD1 LEU 58 13.520 11.088 3.410 1.00 37.68 1CRJ 636 ATOM 477 CD2 LEU 58 14.874 10.800 5.445 1.00 39.01 1CRJ 637 ATOM 478 N TRP 59 10.829 12.807 5.325 1.00 32.73 1CRJ 638 ATOM 479 CA TRP 59 10.043 13.886 4.789 1.00 30.22 1CRJ 639 ATOM 480 C TRP 59 10.296 14.323 3.340 1.00 29.15 1CRJ 640 ATOM 481 O TRP 59 11.182 15.101 3.042 1.00 26.94 1CRJ 641 ATOM 482 CB TRP 59 10.060 15.132 5.718 1.00 26.57 1CRJ 642 ATOM 483 CG TRP 59 9.454 14.997 7.083 1.00 20.32 1CRJ 643 ATOM 484 CD1 TRP 59 10.087 15.170 8.287 1.00 18.62 1CRJ 644 ATOM 485 CD2 TRP 59 8.117 14.651 7.398 1.00 18.76 1CRJ 645 ATOM 486 NE1 TRP 59 9.208 14.992 9.328 1.00 18.73 1CRJ 646 ATOM 487 CE2 TRP 59 7.996 14.655 8.824 1.00 16.40 1CRJ 647 ATOM 488 CE3 TRP 59 7.008 14.349 6.580 1.00 15.67 1CRJ 648 ATOM 489 CZ2 TRP 59 6.814 14.359 9.489 1.00 13.37 1CRJ 649 ATOM 490 CZ3 TRP 59 5.843 14.030 7.230 1.00 19.06 1CRJ 650 ATOM 491 CH2 TRP 59 5.752 14.067 8.675 1.00 18.00 1CRJ 651 ATOM 492 N ASP 60 9.345 13.891 2.524 1.00 31.91 1CRJ 652 ATOM 493 CA ASP 60 9.276 14.208 1.061 1.00 32.48 1CRJ 653 ATOM 494 C ASP 60 7.939 14.903 0.801 1.00 30.90 1CRJ 654 ATOM 495 O ASP 60 6.983 14.653 1.584 1.00 30.34 1CRJ 655 ATOM 496 CB ASP 60 9.405 12.912 0.231 1.00 32.42 1CRJ 656 ATOM 497 CG ASP 60 8.210 12.012 0.326 1.00 35.52 1CRJ 657 ATOM 498 OD1 ASP 60 7.076 12.487 0.470 1.00 36.66 1CRJ 658 ATOM 499 OD2 ASP 60 8.332 10.766 0.222 1.00 39.06 1CRJ 659 ATOM 500 N GLU 61 7.835 15.705 -0.228 1.00 28.64 1CRJ 660 ATOM 501 CA GLU 61 6.536 16.354 -0.565 1.00 26.22 1CRJ 661 ATOM 502 C GLU 61 5.400 15.366 -0.537 1.00 23.38 1CRJ 662 ATOM 503 O GLU 61 4.238 15.734 -0.336 1.00 23.73 1CRJ 663 ATOM 504 CB GLU 61 6.591 16.967 -1.961 1.00 30.26 1CRJ 664 ATOM 505 CG GLU 61 7.605 16.410 -2.969 1.00 36.76 1CRJ 665 ATOM 506 CD GLU 61 7.275 16.089 -4.381 1.00 38.41 1CRJ 666 ATOM 507 OE1 GLU 61 6.801 15.038 -4.823 1.00 39.16 1CRJ 667 ATOM 508 OE2 GLU 61 7.522 17.078 -5.122 1.00 39.46 1CRJ 668 ATOM 509 N ASN 62 5.598 14.087 -0.711 1.00 24.01 1CRJ 669 ATOM 510 CA ASN 62 4.511 13.066 -0.727 1.00 25.55 1CRJ 670 ATOM 511 C ASN 62 4.091 12.553 0.661 1.00 25.39 1CRJ 671 ATOM 512 O ASN 62 2.912 12.191 0.966 1.00 25.31 1CRJ 672 ATOM 513 CB ASN 62 4.943 11.981 -1.662 1.00 31.25 1CRJ 673 ATOM 514 CG ASN 62 5.236 12.286 -3.133 1.00 36.45 1CRJ 674 ATOM 515 OD1 ASN 62 5.172 13.364 -3.751 1.00 38.44 1CRJ 675 ATOM 516 ND2 ASN 62 5.662 11.188 -3.811 1.00 36.24 1CRJ 676 ATOM 517 N ASN 63 5.024 12.442 1.540 1.00 24.53 1CRJ 677 ATOM 518 CA ASN 63 4.902 12.004 2.964 1.00 26.50 1CRJ 678 ATOM 519 C ASN 63 4.115 13.094 3.729 1.00 22.40 1CRJ 679 ATOM 520 O ASN 63 3.187 12.870 4.516 1.00 22.79 1CRJ 680 ATOM 521 CB ASN 63 6.338 11.879 3.556 1.00 27.37 1CRJ 681 ATOM 522 CG ASN 63 6.516 10.533 4.191 1.00 33.47 1CRJ 682 ATOM 523 OD1 ASN 63 6.152 10.239 5.377 1.00 40.04 1CRJ 683 ATOM 524 ND2 ASN 63 7.091 9.605 3.455 1.00 34.95 1CRJ 684 ATOM 525 N MET 64 4.639 14.280 3.440 1.00 20.15 1CRJ 685 ATOM 526 CA MET 64 4.175 15.556 3.932 1.00 18.09 1CRJ 686 ATOM 527 C MET 64 2.698 15.711 3.658 1.00 17.41 1CRJ 687 ATOM 528 O MET 64 1.876 16.214 4.421 1.00 15.82 1CRJ 688 ATOM 529 CB MET 64 5.070 16.667 3.450 1.00 17.53 1CRJ 689 ATOM 530 CG MET 64 4.526 17.994 3.964 1.00 22.69 1CRJ 690 ATOM 531 SD MET 64 4.884 18.242 5.737 1.00 23.57 1CRJ 691 ATOM 532 CE MET 64 6.668 18.568 5.682 1.00 22.61 1CRJ 692 ATOM 533 N SER 65 2.274 15.120 2.529 1.00 18.02 1CRJ 693 ATOM 534 CA SER 65 0.840 15.217 2.135 1.00 17.35 1CRJ 694 ATOM 535 C SER 65 -0.066 14.258 2.868 1.00 16.89 1CRJ 695 ATOM 536 O SER 65 -1.192 14.709 3.280 1.00 12.27 1CRJ 696 ATOM 537 CB SER 65 0.765 15.216 0.605 1.00 17.77 1CRJ 697 ATOM 538 OG SER 65 -0.566 15.140 0.192 1.00 16.58 1CRJ 698 ATOM 539 N GLU 66 0.373 13.003 3.142 1.00 16.67 1CRJ 699 ATOM 540 CA GLU 66 -0.540 12.141 3.883 1.00 19.78 1CRJ 700 ATOM 541 C GLU 66 -0.650 12.720 5.309 1.00 19.18 1CRJ 701 ATOM 542 O GLU 66 -1.744 12.799 5.804 1.00 19.81 1CRJ 702 ATOM 543 CB GLU 66 -0.242 10.664 4.058 1.00 26.81 1CRJ 703 ATOM 544 CG GLU 66 -0.794 9.749 2.918 1.00 34.66 1CRJ 704 ATOM 545 CD GLU 66 0.247 9.591 1.830 1.00 41.02 1CRJ 705 ATOM 546 OE1 GLU 66 1.135 10.428 1.571 1.00 45.06 1CRJ 706 ATOM 547 OE2 GLU 66 0.148 8.511 1.205 1.00 45.41 1CRJ 707 ATOM 548 N PHE 67 0.514 13.111 5.797 1.00 20.53 1CRJ 708 ATOM 549 CA PHE 67 0.642 13.707 7.141 1.00 19.67 1CRJ 709 ATOM 550 C PHE 67 -0.356 14.815 7.359 1.00 18.55 1CRJ 710 ATOM 551 O PHE 67 -1.194 14.746 8.304 1.00 17.23 1CRJ 711 ATOM 552 CB PHE 67 2.108 14.054 7.459 1.00 19.29 1CRJ 712 ATOM 553 CG PHE 67 2.275 14.696 8.812 1.00 23.35 1CRJ 713 ATOM 554 CD1 PHE 67 2.824 15.979 8.922 1.00 22.90 1CRJ 714 ATOM 555 CD2 PHE 67 1.839 13.983 9.972 1.00 25.48 1CRJ 715 ATOM 556 CE1 PHE 67 3.015 16.530 10.183 1.00 23.36 1CRJ 716 ATOM 557 CE2 PHE 67 2.015 14.544 11.241 1.00 24.35 1CRJ 717 ATOM 558 CZ PHE 67 2.570 15.816 11.304 1.00 22.74 1CRJ 718 ATOM 559 N LEU 68 -0.294 15.827 6.468 1.00 15.49 1CRJ 719 ATOM 560 CA LEU 68 -1.183 16.962 6.524 1.00 15.06 1CRJ 720 ATOM 561 C LEU 68 -2.619 16.632 6.336 1.00 16.24 1CRJ 721 ATOM 562 O LEU 68 -3.511 17.368 6.797 1.00 18.50 1CRJ 722 ATOM 563 CB LEU 68 -0.694 18.174 5.732 1.00 14.06 1CRJ 723 ATOM 564 CG LEU 68 0.696 18.668 6.058 1.00 14.94 1CRJ 724 ATOM 565 CD1 LEU 68 1.024 19.847 5.128 1.00 15.99 1CRJ 725 ATOM 566 CD2 LEU 68 0.810 19.130 7.547 1.00 17.71 1CRJ 726 ATOM 567 N THR 69 -2.944 15.529 5.717 1.00 17.30 1CRJ 727 ATOM 568 CA THR 69 -4.322 15.150 5.577 1.00 16.92 1CRJ 728 ATOM 569 C THR 69 -4.946 14.824 6.939 1.00 17.57 1CRJ 729 ATOM 570 O THR 69 -6.113 15.163 7.168 1.00 16.84 1CRJ 730 ATOM 571 CB THR 69 -4.407 13.854 4.634 1.00 16.28 1CRJ 731 ATOM 572 OG1 THR 69 -3.607 14.191 3.488 1.00 15.97 1CRJ 732 ATOM 573 CG2 THR 69 -5.830 13.451 4.389 1.00 18.92 1CRJ 733 ATOM 574 N ASN 70 -4.200 14.184 7.833 1.00 16.54 1CRJ 734 ATOM 575 CA ASN 70 -4.750 13.724 9.124 1.00 18.51 1CRJ 735 ATOM 576 C ASN 70 -3.553 13.259 9.961 1.00 19.04 1CRJ 736 ATOM 577 O ASN 70 -3.132 12.078 9.859 1.00 19.42 1CRJ 737 ATOM 578 CB ASN 70 -5.728 12.534 8.864 1.00 20.74 1CRJ 738 ATOM 579 CG ASN 70 -6.501 12.441 10.210 1.00 26.71 1CRJ 739 ATOM 580 OD1 ASN 70 -5.862 12.268 11.262 1.00 29.34 1CRJ 740 ATOM 581 ND2 ASN 70 -7.776 12.664 10.231 1.00 25.04 1CRJ 741 ATOM 582 N PRO 71 -2.993 14.249 10.634 1.00 19.12 1CRJ 742 ATOM 583 CA PRO 71 -1.785 14.071 11.456 1.00 20.45 1CRJ 743 ATOM 584 C PRO 71 -1.774 12.897 12.423 1.00 20.21 1CRJ 744 ATOM 585 O PRO 71 -0.885 12.011 12.299 1.00 17.53 1CRJ 745 ATOM 586 CB PRO 71 -1.539 15.429 12.103 1.00 20.31 1CRJ 746 ATOM 587 CG PRO 71 -2.256 16.385 11.142 1.00 22.21 1CRJ 747 ATOM 588 CD PRO 71 -3.516 15.630 10.723 1.00 18.51 1CRJ 748 ATOM 589 N LYS 72 -2.798 12.834 13.273 1.00 21.69 1CRJ 749 ATOM 590 CA LYS 72 -2.890 11.751 14.295 1.00 22.29 1CRJ 750 ATOM 591 C LYS 72 -3.152 10.371 13.748 1.00 21.46 1CRJ 751 ATOM 592 O LYS 72 -2.789 9.379 14.355 1.00 21.22 1CRJ 752 ATOM 593 CB LYS 72 -3.924 12.113 15.375 1.00 18.14 1CRJ 753 ATOM 594 CG LYS 72 -3.487 13.404 16.037 1.00 19.71 1CRJ 754 ATOM 595 CD LYS 72 -4.340 13.736 17.307 1.00 20.21 1CRJ 755 ATOM 596 CE LYS 72 -3.612 14.766 18.102 1.00 22.36 1CRJ 756 ATOM 597 NZ LYS 72 -4.239 15.232 19.353 1.00 24.90 1CRJ 757 ATOM 601 N LYS 73 -3.835 10.303 12.629 1.00 25.60 1CRJ 761 ATOM 602 CA LYS 73 -4.173 9.054 11.883 1.00 24.52 1CRJ 762 ATOM 603 C LYS 73 -2.852 8.563 11.287 1.00 23.67 1CRJ 763 ATOM 604 O LYS 73 -2.552 7.378 11.270 1.00 26.80 1CRJ 764 ATOM 605 CB LYS 73 -5.266 9.192 10.884 1.00 25.04 1CRJ 765 ATOM 606 CG LYS 73 -5.640 7.914 10.096 1.00 27.69 1CRJ 766 ATOM 607 CD LYS 73 -6.430 6.926 10.885 1.00 27.68 1CRJ 767 ATOM 608 CE LYS 73 -6.807 5.655 10.185 1.00 29.59 1CRJ 768 ATOM 609 NZ LYS 73 -6.477 4.396 10.906 1.00 27.81 1CRJ 769 ATOM 610 N TYR 74 -1.993 9.463 10.875 1.00 21.46 1CRJ 770 ATOM 611 CA TYR 74 -0.691 9.134 10.308 1.00 20.59 1CRJ 771 ATOM 612 C TYR 74 0.386 8.847 11.337 1.00 18.56 1CRJ 772 ATOM 613 O TYR 74 1.259 8.000 11.146 1.00 15.25 1CRJ 773 ATOM 614 CB TYR 74 -0.343 10.250 9.274 1.00 20.64 1CRJ 774 ATOM 615 CG TYR 74 0.905 9.901 8.499 1.00 25.05 1CRJ 775 ATOM 616 CD1 TYR 74 0.835 9.005 7.403 1.00 27.62 1CRJ 776 ATOM 617 CD2 TYR 74 2.146 10.441 8.807 1.00 22.01 1CRJ 777 ATOM 618 CE1 TYR 74 1.945 8.661 6.640 1.00 24.43 1CRJ 778 ATOM 619 CE2 TYR 74 3.239 10.072 8.080 1.00 25.65 1CRJ 779 ATOM 620 CZ TYR 74 3.150 9.187 6.991 1.00 24.62 1CRJ 780 ATOM 621 OH TYR 74 4.314 8.939 6.312 1.00 26.37 1CRJ 781 ATOM 622 N ILE 75 0.310 9.560 12.485 1.00 20.14 1CRJ 782 ATOM 623 CA ILE 75 1.316 9.350 13.584 1.00 19.74 1CRJ 783 ATOM 624 C ILE 75 0.535 9.340 14.894 1.00 19.38 1CRJ 784 ATOM 625 O ILE 75 0.271 10.361 15.580 1.00 21.34 1CRJ 785 ATOM 626 CB ILE 75 2.562 10.244 13.560 1.00 19.48 1CRJ 786 ATOM 627 CG1 ILE 75 3.112 10.386 12.124 1.00 23.31 1CRJ 787 ATOM 628 CG2 ILE 75 3.636 9.696 14.539 1.00 20.37 1CRJ 788 ATOM 629 CD1 ILE 75 4.237 11.440 11.909 1.00 22.06 1CRJ 789 ATOM 630 N PRO 76 -0.036 8.181 15.177 1.00 17.91 1CRJ 790 ATOM 631 CA PRO 76 -0.922 8.144 16.358 1.00 18.20 1CRJ 791 ATOM 632 C PRO 76 -0.015 8.489 17.560 1.00 17.64 1CRJ 792 ATOM 633 O PRO 76 1.113 7.956 17.638 1.00 17.69 1CRJ 793 ATOM 634 CB PRO 76 -1.563 6.806 16.280 1.00 18.31 1CRJ 794 ATOM 635 CG PRO 76 -1.199 6.213 14.935 1.00 19.03 1CRJ 795 ATOM 636 CD PRO 76 0.062 6.902 14.489 1.00 18.85 1CRJ 796 ATOM 637 N GLY 77 -0.508 9.375 18.414 1.00 15.88 1CRJ 797 ATOM 638 CA GLY 77 0.368 9.666 19.579 1.00 15.62 1CRJ 798 ATOM 639 C GLY 77 0.984 11.034 19.437 1.00 17.70 1CRJ 799 ATOM 640 O GLY 77 1.462 11.612 20.432 1.00 14.59 1CRJ 800 ATOM 641 N THR 78 0.983 11.549 18.167 1.00 18.09 1CRJ 801 ATOM 642 CA THR 78 1.565 12.878 17.950 1.00 15.07 1CRJ 802 ATOM 643 C THR 78 0.856 13.909 18.802 1.00 13.44 1CRJ 803 ATOM 644 O THR 78 -0.354 13.867 19.008 1.00 13.89 1CRJ 804 ATOM 645 CB THR 78 1.610 13.299 16.397 1.00 18.05 1CRJ 805 ATOM 646 OG1 THR 78 2.435 14.494 16.298 1.00 13.13 1CRJ 806 ATOM 647 CG2 THR 78 0.236 13.538 15.754 1.00 15.74 1CRJ 807 ATOM 648 N LYS 79 1.566 14.847 19.321 1.00 13.31 1CRJ 808 ATOM 649 CA LYS 79 1.122 15.981 20.072 1.00 14.98 1CRJ 809 ATOM 650 C LYS 79 0.685 17.105 19.152 1.00 16.73 1CRJ 810 ATOM 651 O LYS 79 -0.006 18.068 19.605 1.00 16.17 1CRJ 811 ATOM 652 CB LYS 79 2.107 16.428 21.115 1.00 16.06 1CRJ 812 ATOM 653 CG LYS 79 3.153 17.419 20.979 1.00 17.91 1CRJ 813 ATOM 654 CD LYS 79 4.066 17.631 22.203 1.00 17.03 1CRJ 814 ATOM 655 CE LYS 79 5.425 18.160 21.727 1.00 19.53 1CRJ 815 ATOM 656 NZ LYS 79 6.241 18.509 22.987 1.00 19.75 1CRJ 816 ATOM 657 N MET 80 0.938 16.934 17.825 1.00 15.91 1CRJ 817 ATOM 658 CA MET 80 0.524 17.994 16.863 1.00 14.88 1CRJ 818 ATOM 659 C MET 80 -0.968 18.165 16.938 1.00 13.85 1CRJ 819 ATOM 660 O MET 80 -1.621 17.267 16.371 1.00 17.63 1CRJ 820 ATOM 661 CB MET 80 1.019 17.716 15.393 1.00 11.60 1CRJ 821 ATOM 662 CG MET 80 0.409 18.696 14.407 1.00 10.30 1CRJ 822 ATOM 663 SD MET 80 1.553 19.171 13.066 1.00 10.96 1CRJ 823 ATOM 664 CE MET 80 0.380 19.339 11.688 1.00 14.20 1CRJ 824 ATOM 665 N ALA 81 -1.498 19.246 17.435 1.00 13.92 1CRJ 825 ATOM 666 CA ALA 81 -2.976 19.431 17.463 1.00 17.14 1CRJ 826 ATOM 667 C ALA 81 -3.538 20.193 16.253 1.00 16.79 1CRJ 827 ATOM 668 O ALA 81 -3.995 21.325 16.319 1.00 19.16 1CRJ 828 ATOM 669 CB ALA 81 -3.595 19.821 18.782 1.00 14.03 1CRJ 829 ATOM 670 N PHE 82 -3.688 19.465 15.171 1.00 16.30 1CRJ 830 ATOM 671 CA PHE 82 -4.210 19.980 13.878 1.00 18.27 1CRJ 831 ATOM 672 C PHE 82 -5.101 18.905 13.272 1.00 19.95 1CRJ 832 ATOM 673 O PHE 82 -4.702 17.714 13.167 1.00 19.75 1CRJ 833 ATOM 674 CB PHE 82 -3.048 20.411 12.964 1.00 17.06 1CRJ 834 ATOM 675 CG PHE 82 -3.434 20.850 11.561 1.00 19.43 1CRJ 835 ATOM 676 CD1 PHE 82 -3.166 20.035 10.467 1.00 19.20 1CRJ 836 ATOM 677 CD2 PHE 82 -4.065 22.074 11.343 1.00 19.60 1CRJ 837 ATOM 678 CE1 PHE 82 -3.515 20.422 9.190 1.00 21.77 1CRJ 838 ATOM 679 CE2 PHE 82 -4.390 22.509 10.093 1.00 20.65 1CRJ 839 ATOM 680 CZ PHE 82 -4.067 21.671 9.010 1.00 19.53 1CRJ 840 ATOM 681 N GLY 83 -6.343 19.290 12.965 1.00 20.07 1CRJ 841 ATOM 682 CA GLY 83 -7.265 18.337 12.398 1.00 23.59 1CRJ 842 ATOM 683 C GLY 83 -6.771 17.819 11.039 1.00 25.58 1CRJ 843 ATOM 684 O GLY 83 -6.768 16.558 10.891 1.00 29.25 1CRJ 844 ATOM 685 N GLY 84 -6.402 18.715 10.162 1.00 24.20 1CRJ 845 ATOM 686 CA GLY 84 -5.884 18.271 8.815 1.00 22.60 1CRJ 846 ATOM 687 C GLY 84 -6.454 19.248 7.752 1.00 21.86 1CRJ 847 ATOM 688 O GLY 84 -7.305 20.068 8.091 1.00 21.91 1CRJ 848 ATOM 689 N LEU 85 -5.995 19.055 6.542 1.00 19.39 1CRJ 849 ATOM 690 CA LEU 85 -6.296 19.733 5.284 1.00 19.26 1CRJ 850 ATOM 691 C LEU 85 -6.770 18.582 4.336 1.00 16.88 1CRJ 851 ATOM 692 O LEU 85 -5.965 17.815 3.848 1.00 17.43 1CRJ 852 ATOM 693 CB LEU 85 -5.003 20.423 4.863 1.00 20.15 1CRJ 853 ATOM 694 CG LEU 85 -4.754 21.867 5.256 1.00 21.93 1CRJ 854 ATOM 695 CD1 LEU 85 -3.322 22.211 4.934 1.00 23.24 1CRJ 855 ATOM 696 CD2 LEU 85 -5.623 22.809 4.403 1.00 24.13 1CRJ 856 ATOM 697 N LYS 86 -8.064 18.424 4.224 1.00 18.06 1CRJ 857 ATOM 698 CA LYS 86 -8.777 17.402 3.479 1.00 20.80 1CRJ 858 ATOM 699 C LYS 86 -8.705 17.526 1.960 1.00 19.63 1CRJ 859 ATOM 700 O LYS 86 -8.742 16.472 1.275 1.00 22.11 1CRJ 860 ATOM 701 CB LYS 86 -10.254 17.424 3.913 1.00 24.56 1CRJ 861 ATOM 702 CG LYS 86 -10.470 16.892 5.332 1.00 32.65 1CRJ 862 ATOM 703 CD LYS 86 -11.983 16.763 5.576 1.00 39.22 1CRJ 863 ATOM 704 CE LYS 86 -12.284 15.934 6.830 1.00 43.17 1CRJ 864 ATOM 705 NZ LYS 86 -13.718 16.160 7.223 1.00 47.21 1CRJ 865 ATOM 706 N LYS 87 -8.654 18.742 1.431 1.00 16.74 1CRJ 866 ATOM 707 CA LYS 87 -8.572 18.978 -0.024 1.00 15.82 1CRJ 867 ATOM 708 C LYS 87 -7.133 18.872 -0.501 1.00 14.45 1CRJ 868 ATOM 709 O LYS 87 -6.248 19.470 0.052 1.00 12.78 1CRJ 869 ATOM 710 CB LYS 87 -9.001 20.456 -0.313 1.00 17.73 1CRJ 870 ATOM 711 CG LYS 87 -10.543 20.500 -0.068 1.00 22.19 1CRJ 871 ATOM 712 CD LYS 87 -11.063 21.859 -0.537 1.00 26.33 1CRJ 872 ATOM 713 CE LYS 87 -12.565 21.951 -0.415 1.00 28.46 1CRJ 873 ATOM 714 NZ LYS 87 -12.975 21.414 0.917 1.00 32.47 1CRJ 874 ATOM 715 N GLU 88 -6.948 18.081 -1.552 1.00 13.85 1CRJ 875 ATOM 716 CA GLU 88 -5.648 17.920 -2.157 1.00 14.74 1CRJ 876 ATOM 717 C GLU 88 -5.142 19.233 -2.711 1.00 12.79 1CRJ 877 ATOM 718 O GLU 88 -3.968 19.531 -2.597 1.00 15.01 1CRJ 878 ATOM 719 CB GLU 88 -5.723 16.932 -3.302 1.00 17.24 1CRJ 879 ATOM 720 CG GLU 88 -4.449 16.551 -4.027 1.00 15.68 1CRJ 880 ATOM 721 CD GLU 88 -4.946 15.728 -5.244 1.00 24.33 1CRJ 881 ATOM 722 OE1 GLU 88 -6.081 15.284 -5.350 1.00 24.70 1CRJ 882 ATOM 723 OE2 GLU 88 -4.016 15.646 -6.070 1.00 26.31 1CRJ 883 ATOM 724 N LYS 89 -6.007 20.049 -3.305 1.00 12.64 1CRJ 884 ATOM 725 CA LYS 89 -5.499 21.326 -3.827 1.00 12.90 1CRJ 885 ATOM 726 C LYS 89 -4.853 22.173 -2.746 1.00 12.63 1CRJ 886 ATOM 727 O LYS 89 -3.812 22.757 -3.030 1.00 11.43 1CRJ 887 ATOM 728 CB LYS 89 -6.525 22.059 -4.648 1.00 11.56 1CRJ 888 ATOM 729 CG LYS 89 -7.746 22.553 -3.858 1.00 18.65 1CRJ 889 ATOM 730 CD LYS 89 -8.296 23.795 -4.573 1.00 23.93 1CRJ 890 ATOM 731 CE LYS 89 -9.764 24.006 -4.332 1.00 27.62 1CRJ 891 ATOM 732 NZ LYS 89 -10.369 24.978 -5.303 1.00 29.39 1CRJ 892 ATOM 733 N ASP 90 -5.444 22.330 -1.554 1.00 14.12 1CRJ 893 ATOM 734 CA ASP 90 -4.839 23.134 -0.441 1.00 15.12 1CRJ 894 ATOM 735 C ASP 90 -3.494 22.614 0.034 1.00 13.28 1CRJ 895 ATOM 736 O ASP 90 -2.543 23.350 0.301 1.00 16.61 1CRJ 896 ATOM 737 CB ASP 90 -5.806 23.060 0.774 1.00 15.98 1CRJ 897 ATOM 738 CG ASP 90 -7.025 23.923 0.467 1.00 18.78 1CRJ 898 ATOM 739 OD1 ASP 90 -8.071 23.656 1.082 1.00 20.80 1CRJ 899 ATOM 740 OD2 ASP 90 -6.905 24.845 -0.339 1.00 18.65 1CRJ 900 ATOM 741 N ARG 91 -3.404 21.296 0.081 1.00 13.67 1CRJ 901 ATOM 742 CA ARG 91 -2.215 20.575 0.472 1.00 12.49 1CRJ 902 ATOM 743 C ARG 91 -1.099 20.858 -0.509 1.00 14.14 1CRJ 903 ATOM 744 O ARG 91 0.014 21.068 -0.064 1.00 14.68 1CRJ 904 ATOM 745 CB ARG 91 -2.500 19.063 0.453 1.00 14.98 1CRJ 905 ATOM 746 CG ARG 91 -3.325 18.697 1.700 1.00 14.11 1CRJ 906 ATOM 747 CD ARG 91 -3.141 17.262 2.063 1.00 19.14 1CRJ 907 ATOM 748 NE ARG 91 -3.503 16.290 1.091 1.00 18.14 1CRJ 908 ATOM 749 CZ ARG 91 -4.586 15.677 0.739 1.00 15.93 1CRJ 909 ATOM 750 NH1 ARG 91 -4.510 14.784 -0.259 1.00 17.77 1CRJ 910 ATOM 751 NH2 ARG 91 -5.782 15.801 1.248 1.00 17.35 1CRJ 911 ATOM 752 N ASN 92 -1.495 20.849 -1.812 1.00 13.99 1CRJ 912 ATOM 753 CA ASN 92 -0.511 21.086 -2.878 1.00 12.86 1CRJ 913 ATOM 754 C ASN 92 -0.028 22.519 -2.799 1.00 11.18 1CRJ 914 ATOM 755 O ASN 92 1.214 22.709 -2.880 1.00 12.25 1CRJ 915 ATOM 756 CB ASN 92 -0.981 20.723 -4.264 1.00 13.13 1CRJ 916 ATOM 757 CG ASN 92 -1.291 19.284 -4.407 1.00 14.58 1CRJ 917 ATOM 758 OD1 ASN 92 -0.661 18.431 -3.771 1.00 17.68 1CRJ 918 ATOM 759 ND2 ASN 92 -2.317 19.046 -5.322 1.00 18.41 1CRJ 919 ATOM 760 N ASP 93 -1.028 23.429 -2.664 1.00 8.44 1CRJ 920 ATOM 761 CA ASP 93 -0.541 24.801 -2.531 1.00 9.32 1CRJ 921 ATOM 762 C ASP 93 0.427 24.864 -1.305 1.00 11.15 1CRJ 922 ATOM 763 O ASP 93 1.554 25.416 -1.432 1.00 10.98 1CRJ 923 ATOM 764 CB ASP 93 -1.692 25.815 -2.405 1.00 12.33 1CRJ 924 ATOM 765 CG ASP 93 -2.521 25.888 -3.695 1.00 16.41 1CRJ 925 ATOM 766 OD1 ASP 93 -2.016 25.431 -4.733 1.00 12.80 1CRJ 926 ATOM 767 OD2 ASP 93 -3.716 26.313 -3.561 1.00 17.77 1CRJ 927 ATOM 768 N LEU 94 -0.033 24.400 -0.148 1.00 11.49 1CRJ 928 ATOM 769 CA LEU 94 0.872 24.490 1.037 1.00 12.20 1CRJ 929 ATOM 770 C LEU 94 2.219 23.819 0.874 1.00 10.49 1CRJ 930 ATOM 771 O LEU 94 3.186 24.524 1.249 1.00 11.23 1CRJ 931 ATOM 772 CB LEU 94 0.114 24.189 2.336 1.00 11.82 1CRJ 932 ATOM 773 CG LEU 94 1.106 24.288 3.599 1.00 10.50 1CRJ 933 ATOM 774 CD1 LEU 94 1.260 25.699 3.912 1.00 9.21 1CRJ 934 ATOM 775 CD2 LEU 94 0.484 23.392 4.632 1.00 12.19 1CRJ 935 ATOM 776 N ILE 95 2.403 22.617 0.440 1.00 15.00 1CRJ 936 ATOM 777 CA ILE 95 3.728 21.968 0.238 1.00 16.76 1CRJ 937 ATOM 778 C ILE 95 4.586 22.708 -0.780 1.00 17.81 1CRJ 938 ATOM 779 O ILE 95 5.834 22.746 -0.695 1.00 20.69 1CRJ 939 ATOM 780 CB ILE 95 3.578 20.434 -0.108 1.00 17.35 1CRJ 940 ATOM 781 CG1 ILE 95 2.874 19.747 1.083 1.00 18.86 1CRJ 941 ATOM 782 CG2 ILE 95 4.935 19.734 -0.437 1.00 14.58 1CRJ 942 ATOM 783 CD1 ILE 95 1.783 18.730 0.708 1.00 20.40 1CRJ 943 ATOM 784 N THR 96 3.985 23.353 -1.755 1.00 17.92 1CRJ 944 ATOM 785 CA THR 96 4.647 24.126 -2.801 1.00 18.45 1CRJ 945 ATOM 786 C THR 96 5.370 25.277 -2.101 1.00 19.74 1CRJ 946 ATOM 787 O THR 96 6.544 25.536 -2.421 1.00 21.66 1CRJ 947 ATOM 788 CB THR 96 3.720 24.613 -4.019 1.00 18.73 1CRJ 948 ATOM 789 OG1 THR 96 3.040 23.446 -4.596 1.00 20.61 1CRJ 949 ATOM 790 CG2 THR 96 4.408 25.390 -5.122 1.00 18.24 1CRJ 950 ATOM 791 N TYR 97 4.686 25.922 -1.174 1.00 16.21 1CRJ 951 ATOM 792 CA TYR 97 5.199 27.055 -0.424 1.00 15.68 1CRJ 952 ATOM 793 C TYR 97 6.373 26.617 0.487 1.00 16.32 1CRJ 953 ATOM 794 O TYR 97 7.443 27.246 0.627 1.00 14.55 1CRJ 954 ATOM 795 CB TYR 97 4.036 27.671 0.443 1.00 12.64 1CRJ 955 ATOM 796 CG TYR 97 4.611 28.623 1.493 1.00 15.80 1CRJ 956 ATOM 797 CD1 TYR 97 5.217 29.829 1.147 1.00 15.15 1CRJ 957 ATOM 798 CD2 TYR 97 4.616 28.253 2.879 1.00 14.77 1CRJ 958 ATOM 799 CE1 TYR 97 5.833 30.624 2.113 1.00 18.34 1CRJ 959 ATOM 800 CE2 TYR 97 5.235 29.034 3.793 1.00 10.94 1CRJ 960 ATOM 801 CZ TYR 97 5.815 30.219 3.468 1.00 14.34 1CRJ 961 ATOM 802 OH TYR 97 6.437 31.006 4.402 1.00 16.07 1CRJ 962 ATOM 803 N LEU 98 6.079 25.533 1.142 1.00 19.09 1CRJ 963 ATOM 804 CA LEU 98 6.984 24.929 2.143 1.00 21.01 1CRJ 964 ATOM 805 C LEU 98 8.286 24.507 1.452 1.00 22.74 1CRJ 965 ATOM 806 O LEU 98 9.366 24.935 1.912 1.00 23.43 1CRJ 966 ATOM 807 CB LEU 98 6.259 23.871 2.936 1.00 23.11 1CRJ 967 ATOM 808 CG LEU 98 5.625 24.076 4.296 1.00 26.73 1CRJ 968 ATOM 809 CD1 LEU 98 5.693 22.698 5.015 1.00 29.26 1CRJ 969 ATOM 810 CD2 LEU 98 6.318 25.104 5.152 1.00 27.14 1CRJ 970 ATOM 811 N LYS 99 8.158 23.661 0.446 1.00 21.28 1CRJ 971 ATOM 812 CA LYS 99 9.301 23.191 -0.334 1.00 23.52 1CRJ 972 ATOM 813 C LYS 99 10.189 24.367 -0.658 1.00 22.71 1CRJ 973 ATOM 814 O LYS 99 11.438 24.383 -0.606 1.00 23.65 1CRJ 974 ATOM 815 CB LYS 99 8.686 22.616 -1.608 1.00 31.60 1CRJ 975 ATOM 816 CG LYS 99 9.397 21.400 -2.184 1.00 38.28 1CRJ 976 ATOM 817 CD LYS 99 8.693 20.909 -3.480 1.00 40.79 1CRJ 977 ATOM 818 CE LYS 99 8.424 19.414 -3.323 1.00 41.14 1CRJ 978 ATOM 819 NZ LYS 99 9.679 18.592 -3.453 1.00 41.33 1CRJ 979 ATOM 820 N LYS 100 9.549 25.502 -0.914 1.00 22.93 1CRJ 980 ATOM 821 CA LYS 100 10.299 26.747 -1.241 1.00 22.56 1CRJ 981 ATOM 822 C LYS 100 10.827 27.536 -0.055 1.00 22.04 1CRJ 982 ATOM 823 O LYS 100 12.044 27.931 -0.076 1.00 20.98 1CRJ 983 ATOM 824 CB LYS 100 9.441 27.602 -2.152 1.00 23.93 1CRJ 984 ATOM 825 CG LYS 100 9.949 28.988 -2.480 1.00 26.30 1CRJ 985 ATOM 826 CD LYS 100 8.900 29.816 -3.207 1.00 32.50 1CRJ 986 ATOM 827 CE LYS 100 8.443 31.008 -2.393 1.00 36.27 1CRJ 987 ATOM 828 NZ LYS 100 7.848 30.689 -1.068 1.00 38.75 1CRJ 988 ATOM 829 N ALA 101 10.012 27.792 0.958 1.00 20.62 1CRJ 989 ATOM 830 CA ALA 101 10.435 28.593 2.127 1.00 20.12 1CRJ 990 ATOM 831 C ALA 101 11.337 27.901 3.141 1.00 19.79 1CRJ 991 ATOM 832 O ALA 101 12.040 28.703 3.831 1.00 21.28 1CRJ 992 ATOM 833 CB ALA 101 9.295 29.218 2.898 1.00 22.51 1CRJ 993 ATOM 834 N THR 102 11.377 26.639 3.267 1.00 20.21 1CRJ 994 ATOM 835 CA THR 102 12.196 25.820 4.154 1.00 21.88 1CRJ 995 ATOM 836 C THR 102 13.585 25.410 3.594 1.00 23.16 1CRJ 996 ATOM 837 O THR 102 14.377 24.727 4.245 1.00 21.37 1CRJ 997 ATOM 838 CB THR 102 11.457 24.537 4.700 1.00 21.51 1CRJ 998 ATOM 839 OG1 THR 102 11.352 23.585 3.606 1.00 21.24 1CRJ 999 ATOM 840 CG2 THR 102 10.141 24.829 5.417 1.00 16.69 1CRJ1000 ATOM 841 N GLU 103 13.889 25.834 2.380 1.00 22.16 1CRJ1001 ATOM 842 CA GLU 103 15.131 25.573 1.739 1.00 23.82 1CRJ1002 ATOM 843 C GLU 103 16.293 26.481 2.176 1.00 23.58 1CRJ1003 ATOM 844 O GLU 103 17.340 25.860 2.425 1.00 24.24 1CRJ1004 ATOM 845 CB GLU 103 15.209 25.691 0.199 1.00 23.04 1CRJ1005 ATOM 846 CG GLU 103 16.319 24.672 -0.275 1.00 28.90 1CRJ1006 ATOM 847 CD GLU 103 15.862 23.263 0.074 1.00 30.78 1CRJ1007 ATOM 848 OE1 GLU 103 16.581 22.373 0.461 1.00 31.11 1CRJ1008 ATOM 849 OE2 GLU 103 14.600 23.229 -0.036 1.00 33.38 1CRJ1009 ATOM 850 OXT GLU 103 16.109 27.677 2.185 1.00 24.38 1CRJ1010 TER 851 GLU 103 END theseus_src/examples/d1csu__.pdb000644 000765 000765 00000206626 12153671503 020356 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1csu__ [15837] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1csu__ REMARK 99 ASTRAL SCOP-sun: 15837 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1csu REMARK 99 ASTRAL Source-PDB-REVDAT: 15-MAY-95 REMARK 99 ASTRAL Region: - REMARK 99 ASTRAL ASTRAL-SPACI: 0.46 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.46 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N THR -5 5.254 12.285 -9.086 1.00 50.13 1CSU 177 ATOM 2 CA THR -5 5.082 11.586 -7.789 1.00 49.89 1CSU 178 ATOM 3 C THR -5 3.612 11.180 -7.717 1.00 50.09 1CSU 179 ATOM 4 O THR -5 3.157 10.335 -8.516 1.00 50.11 1CSU 180 ATOM 5 CB THR -5 5.583 12.481 -6.607 1.00 50.56 1CSU 181 ATOM 6 OG1 THR -5 4.921 13.793 -6.725 1.00 49.67 1CSU 182 ATOM 7 CG2 THR -5 7.103 12.641 -6.499 1.00 51.07 1CSU 183 ATOM 8 N GLU -4 2.900 11.801 -6.813 1.00 48.91 1CSU 184 ATOM 9 CA GLU -4 1.462 11.633 -6.569 1.00 48.62 1CSU 185 ATOM 10 C GLU -4 1.017 12.953 -5.912 1.00 47.17 1CSU 186 ATOM 11 O GLU -4 0.022 13.090 -5.197 1.00 48.17 1CSU 187 ATOM 12 CB GLU -4 1.119 10.492 -5.630 1.00 50.64 1CSU 188 ATOM 13 CG GLU -4 0.972 9.090 -6.198 1.00 53.38 1CSU 189 ATOM 14 CD GLU -4 0.515 7.992 -5.284 1.00 53.89 1CSU 190 ATOM 15 OE1 GLU -4 -0.591 8.233 -4.746 1.00 54.69 1CSU 191 ATOM 16 OE2 GLU -4 1.145 6.955 -5.106 1.00 53.92 1CSU 192 ATOM 17 N PHE -3 1.883 13.909 -6.176 1.00 44.65 1CSU 193 ATOM 18 CA PHE -3 1.894 15.293 -5.767 1.00 41.00 1CSU 194 ATOM 19 C PHE -3 2.272 16.130 -7.013 1.00 39.19 1CSU 195 ATOM 20 O PHE -3 3.181 15.732 -7.776 1.00 39.02 1CSU 196 ATOM 21 CB PHE -3 2.861 15.551 -4.593 1.00 35.27 1CSU 197 ATOM 22 CG PHE -3 3.263 16.981 -4.424 1.00 31.72 1CSU 198 ATOM 23 CD1 PHE -3 2.490 17.870 -3.678 1.00 32.95 1CSU 199 ATOM 24 CD2 PHE -3 4.394 17.462 -5.073 1.00 34.54 1CSU 200 ATOM 25 CE1 PHE -3 2.863 19.206 -3.549 1.00 29.04 1CSU 201 ATOM 26 CE2 PHE -3 4.800 18.797 -4.972 1.00 33.09 1CSU 202 ATOM 27 CZ PHE -3 4.002 19.675 -4.188 1.00 34.29 1CSU 203 ATOM 28 N LYS -2 1.579 17.241 -7.134 1.00 35.71 1CSU 204 ATOM 29 CA LYS -2 1.764 18.178 -8.245 1.00 33.18 1CSU 205 ATOM 30 C LYS -2 1.786 19.590 -7.676 1.00 30.76 1CSU 206 ATOM 31 O LYS -2 0.976 19.893 -6.780 1.00 30.90 1CSU 207 ATOM 32 CB LYS -2 0.647 18.076 -9.273 1.00 31.70 1CSU 208 ATOM 33 CG LYS -2 0.543 16.709 -9.973 1.00 36.33 1CSU 209 ATOM 34 CD LYS -2 0.041 16.872 -11.419 1.00 36.78 1CSU 210 ATOM 35 CE LYS -2 -1.439 16.716 -11.605 1.00 38.32 1CSU 211 ATOM 36 NZ LYS -2 -2.080 15.731 -10.695 1.00 37.76 1CSU 212 ATOM 37 N ALA -1 2.699 20.380 -8.176 1.00 29.24 1CSU 213 ATOM 38 CA ALA -1 2.869 21.774 -7.721 1.00 27.42 1CSU 214 ATOM 39 C ALA -1 1.570 22.572 -7.872 1.00 27.36 1CSU 215 ATOM 40 O ALA -1 0.696 22.362 -8.720 1.00 26.60 1CSU 216 ATOM 41 CB ALA -1 4.036 22.403 -8.427 1.00 26.35 1CSU 217 ATOM 42 N GLY 1 1.498 23.554 -6.963 1.00 26.00 1CSU 218 ATOM 43 CA GLY 1 0.413 24.484 -6.854 1.00 24.48 1CSU 219 ATOM 44 C GLY 1 0.992 25.906 -6.851 1.00 24.13 1CSU 220 ATOM 45 O GLY 1 2.025 26.247 -7.424 1.00 23.45 1CSU 221 ATOM 46 N SER 2 0.287 26.718 -6.090 1.00 22.85 1CSU 222 ATOM 47 CA SER 2 0.566 28.121 -5.903 1.00 21.82 1CSU 223 ATOM 48 C SER 2 1.335 28.331 -4.594 1.00 20.98 1CSU 224 ATOM 49 O SER 2 0.753 28.082 -3.514 1.00 19.84 1CSU 225 ATOM 50 CB SER 2 -0.745 28.872 -5.862 1.00 19.08 1CSU 226 ATOM 51 OG SER 2 -0.603 30.210 -5.557 1.00 18.83 1CSU 227 ATOM 52 N ALA 3 2.576 28.772 -4.756 1.00 19.90 1CSU 228 ATOM 53 CA ALA 3 3.379 29.087 -3.549 1.00 19.59 1CSU 229 ATOM 54 C ALA 3 2.723 30.301 -2.869 1.00 19.25 1CSU 230 ATOM 55 O ALA 3 2.785 30.382 -1.624 1.00 18.99 1CSU 231 ATOM 56 CB ALA 3 4.822 29.410 -3.835 1.00 19.90 1CSU 232 ATOM 57 N LYS 4 2.150 31.235 -3.622 1.00 18.35 1CSU 233 ATOM 58 CA LYS 4 1.513 32.400 -2.964 1.00 17.03 1CSU 234 ATOM 59 C LYS 4 0.316 31.936 -2.135 1.00 17.61 1CSU 235 ATOM 60 O LYS 4 0.102 32.401 -0.990 1.00 13.16 1CSU 236 ATOM 61 CB LYS 4 1.088 33.530 -3.888 1.00 20.83 1CSU 237 ATOM 62 CG LYS 4 2.181 33.766 -4.974 1.00 24.59 1CSU 238 ATOM 63 CD LYS 4 2.138 35.179 -5.541 1.00 24.11 1CSU 239 ATOM 64 CE LYS 4 3.594 35.569 -5.908 1.00 24.26 1CSU 240 ATOM 65 NZ LYS 4 3.592 36.317 -7.179 1.00 27.63 1CSU 241 ATOM 66 N LYS 5 -0.501 31.086 -2.760 1.00 15.98 1CSU 242 ATOM 67 CA LYS 5 -1.686 30.563 -2.057 1.00 15.09 1CSU 243 ATOM 68 C LYS 5 -1.279 29.767 -0.809 1.00 13.65 1CSU 244 ATOM 69 O LYS 5 -1.872 29.833 0.294 1.00 13.68 1CSU 245 ATOM 70 CB LYS 5 -2.543 29.688 -2.970 1.00 14.15 1CSU 246 ATOM 71 CG LYS 5 -3.959 29.536 -2.346 1.00 18.38 1CSU 247 ATOM 72 CD LYS 5 -5.100 29.607 -3.294 1.00 23.55 1CSU 248 ATOM 73 CE LYS 5 -6.427 29.087 -2.733 1.00 26.21 1CSU 249 ATOM 74 NZ LYS 5 -6.510 29.216 -1.275 1.00 27.49 1CSU 250 ATOM 75 N GLY 6 -0.220 28.984 -0.963 1.00 13.06 1CSU 251 ATOM 76 CA GLY 6 0.380 28.124 0.081 1.00 13.85 1CSU 252 ATOM 77 C GLY 6 0.905 28.990 1.229 1.00 13.78 1CSU 253 ATOM 78 O GLY 6 0.680 28.539 2.403 1.00 15.67 1CSU 254 ATOM 79 N ALA 7 1.509 30.102 0.961 1.00 12.56 1CSU 255 ATOM 80 CA ALA 7 2.027 31.063 1.987 1.00 13.56 1CSU 256 ATOM 81 C ALA 7 0.924 31.548 2.921 1.00 14.79 1CSU 257 ATOM 82 O ALA 7 1.105 31.615 4.140 1.00 14.88 1CSU 258 ATOM 83 CB ALA 7 2.724 32.196 1.267 1.00 13.92 1CSU 259 ATOM 84 N THR 8 -0.265 31.847 2.398 1.00 13.72 1CSU 260 ATOM 85 CA THR 8 -1.413 32.324 3.163 1.00 14.13 1CSU 261 ATOM 86 C THR 8 -2.117 31.169 3.857 1.00 13.21 1CSU 262 ATOM 87 O THR 8 -2.689 31.401 4.933 1.00 13.96 1CSU 263 ATOM 88 CB THR 8 -2.381 33.315 2.448 1.00 17.35 1CSU 264 ATOM 89 OG1 THR 8 -3.091 32.497 1.448 1.00 17.20 1CSU 265 ATOM 90 CG2 THR 8 -1.738 34.529 1.752 1.00 18.28 1CSU 266 ATOM 91 N LEU 9 -2.005 29.958 3.273 1.00 11.44 1CSU 267 ATOM 92 CA LEU 9 -2.547 28.810 3.959 1.00 13.31 1CSU 268 ATOM 93 C LEU 9 -1.646 28.657 5.237 1.00 11.69 1CSU 269 ATOM 94 O LEU 9 -2.135 28.496 6.326 1.00 14.27 1CSU 270 ATOM 95 CB LEU 9 -2.549 27.558 3.113 1.00 15.01 1CSU 271 ATOM 96 CG LEU 9 -3.682 27.468 2.064 1.00 18.94 1CSU 272 ATOM 97 CD1 LEU 9 -3.275 26.604 0.900 1.00 20.96 1CSU 273 ATOM 98 CD2 LEU 9 -4.930 26.937 2.750 1.00 15.77 1CSU 274 ATOM 99 N PHE 10 -0.321 28.749 5.003 1.00 9.78 1CSU 275 ATOM 100 CA PHE 10 0.607 28.576 6.159 1.00 11.60 1CSU 276 ATOM 101 C PHE 10 0.245 29.526 7.284 1.00 10.34 1CSU 277 ATOM 102 O PHE 10 0.065 29.111 8.451 1.00 10.06 1CSU 278 ATOM 103 CB PHE 10 2.074 28.569 5.688 1.00 10.10 1CSU 279 ATOM 104 CG PHE 10 3.016 28.251 6.878 1.00 11.68 1CSU 280 ATOM 105 CD1 PHE 10 3.393 29.263 7.730 1.00 14.33 1CSU 281 ATOM 106 CD2 PHE 10 3.452 26.952 7.068 1.00 10.94 1CSU 282 ATOM 107 CE1 PHE 10 4.232 28.982 8.812 1.00 15.76 1CSU 283 ATOM 108 CE2 PHE 10 4.292 26.627 8.157 1.00 14.93 1CSU 284 ATOM 109 CZ PHE 10 4.709 27.670 9.002 1.00 14.74 1CSU 285 ATOM 110 N LYS 11 0.110 30.803 6.954 1.00 9.67 1CSU 286 ATOM 111 CA LYS 11 -0.231 31.885 7.902 1.00 13.81 1CSU 287 ATOM 112 C LYS 11 -1.554 31.605 8.611 1.00 15.92 1CSU 288 ATOM 113 O LYS 11 -1.600 31.719 9.862 1.00 18.11 1CSU 289 ATOM 114 CB LYS 11 -0.163 33.238 7.232 1.00 18.64 1CSU 290 ATOM 115 CG LYS 11 1.313 33.537 6.805 1.00 25.43 1CSU 291 ATOM 116 CD LYS 11 1.530 34.938 6.311 1.00 30.92 1CSU 292 ATOM 117 CE LYS 11 1.281 35.173 4.848 1.00 30.15 1CSU 293 ATOM 118 NZ LYS 11 2.107 36.252 4.289 1.00 35.01 1CSU 294 ATOM 119 N THR 12 -2.594 31.222 7.914 1.00 16.41 1CSU 295 ATOM 120 CA THR 12 -3.908 30.934 8.563 1.00 17.53 1CSU 296 ATOM 121 C THR 12 -3.972 29.591 9.233 1.00 16.70 1CSU 297 ATOM 122 O THR 12 -4.836 29.462 10.145 1.00 18.72 1CSU 298 ATOM 123 CB THR 12 -5.105 31.187 7.587 1.00 20.45 1CSU 299 ATOM 124 OG1 THR 12 -5.004 30.226 6.481 1.00 19.98 1CSU 300 ATOM 125 CG2 THR 12 -5.232 32.597 6.987 1.00 19.48 1CSU 301 ATOM 126 N ARG 13 -3.197 28.580 8.887 1.00 16.44 1CSU 302 ATOM 127 CA ARG 13 -3.260 27.240 9.465 1.00 14.96 1CSU 303 ATOM 128 C ARG 13 -2.069 26.683 10.168 1.00 12.44 1CSU 304 ATOM 129 O ARG 13 -2.278 25.687 10.953 1.00 16.17 1CSU 305 ATOM 130 CB ARG 13 -3.488 26.132 8.356 1.00 19.82 1CSU 306 ATOM 131 CG ARG 13 -4.601 26.395 7.391 1.00 24.44 1CSU 307 ATOM 132 CD ARG 13 -5.884 25.895 7.877 1.00 33.95 1CSU 308 ATOM 133 NE ARG 13 -6.278 24.535 7.528 1.00 39.73 1CSU 309 ATOM 134 CZ ARG 13 -7.241 23.864 8.184 1.00 41.35 1CSU 310 ATOM 135 NH1 ARG 13 -7.865 24.411 9.240 1.00 42.98 1CSU 311 ATOM 136 NH2 ARG 13 -7.588 22.631 7.829 1.00 42.00 1CSU 312 ATOM 137 N CYS 14 -0.866 27.136 10.018 1.00 9.80 1CSU 313 ATOM 138 CA CYS 14 0.314 26.605 10.690 1.00 11.58 1CSU 314 ATOM 139 C CYS 14 1.148 27.590 11.542 1.00 9.79 1CSU 315 ATOM 140 O CYS 14 1.968 27.077 12.336 1.00 12.12 1CSU 316 ATOM 141 CB CYS 14 1.282 26.109 9.602 1.00 10.63 1CSU 317 ATOM 142 SG CYS 14 0.588 25.141 8.210 1.00 12.20 1 1CSU 318 ATOM 143 N LEU 15 1.092 28.879 11.289 1.00 12.55 1CSU 319 ATOM 144 CA LEU 15 1.880 29.938 11.905 1.00 13.29 1CSU 320 ATOM 145 C LEU 15 1.687 29.977 13.446 1.00 12.70 1CSU 321 ATOM 146 O LEU 15 2.664 30.370 14.112 1.00 14.24 1CSU 322 ATOM 147 CB LEU 15 1.591 31.333 11.368 1.00 10.25 1CSU 323 ATOM 148 CG LEU 15 2.583 32.454 11.684 1.00 8.42 1CSU 324 ATOM 149 CD1 LEU 15 3.932 32.171 11.065 1.00 16.19 1CSU 325 ATOM 150 CD2 LEU 15 1.943 33.739 11.191 1.00 15.78 1CSU 326 ATOM 151 N GLN 16 0.481 29.649 13.813 1.00 11.26 1CSU 327 ATOM 152 CA GLN 16 0.168 29.618 15.268 1.00 13.47 1CSU 328 ATOM 153 C GLN 16 1.231 28.814 16.010 1.00 13.89 1CSU 329 ATOM 154 O GLN 16 1.566 29.221 17.122 1.00 15.67 1CSU 330 ATOM 155 CB GLN 16 -1.218 29.060 15.505 1.00 15.57 1CSU 331 ATOM 156 CG GLN 16 -1.631 28.874 16.948 1.00 20.08 1CSU 332 ATOM 157 CD GLN 16 -2.830 27.968 17.048 1.00 19.73 1CSU 333 ATOM 158 OE1 GLN 16 -3.438 27.600 16.022 1.00 17.76 1CSU 334 ATOM 159 NE2 GLN 16 -3.188 27.641 18.254 1.00 19.76 1CSU 335 ATOM 160 N CYS 17 1.696 27.728 15.383 1.00 12.67 1CSU 336 ATOM 161 CA CYS 17 2.681 26.897 16.076 1.00 12.75 1CSU 337 ATOM 162 C CYS 17 4.010 26.707 15.453 1.00 12.14 1CSU 338 ATOM 163 O CYS 17 4.822 26.006 16.099 1.00 12.68 1CSU 339 ATOM 164 CB CYS 17 2.017 25.466 16.228 1.00 12.43 1CSU 340 ATOM 165 SG CYS 17 0.412 25.539 17.052 1.00 16.25 1 1CSU 341 ATOM 166 N HIS 18 4.290 27.188 14.269 1.00 12.77 3 1CSU 342 ATOM 167 CA HIS 18 5.574 26.983 13.579 1.00 11.56 3 1CSU 343 ATOM 168 C HIS 18 6.106 28.198 12.814 1.00 15.16 3 1CSU 344 ATOM 169 O HIS 18 5.409 29.120 12.340 1.00 15.72 3 1CSU 345 ATOM 170 CB HIS 18 5.328 25.872 12.491 1.00 8.90 3 1CSU 346 ATOM 171 CG HIS 18 5.057 24.480 12.829 1.00 9.20 3 1CSU 347 ATOM 172 ND1 HIS 18 5.986 23.578 13.204 1.00 9.99 3 1CSU 348 ATOM 173 CD2 HIS 18 3.890 23.758 12.847 1.00 8.68 3 1CSU 349 ATOM 174 CE1 HIS 18 5.478 22.390 13.361 1.00 5.51 3 1CSU 350 ATOM 175 NE2 HIS 18 4.132 22.458 13.165 1.00 11.79 3 1CSU 351 ATOM 176 N THR 19 7.385 28.165 12.589 1.00 12.97 1CSU 352 ATOM 177 CA THR 19 8.207 29.142 11.833 1.00 13.93 1CSU 353 ATOM 178 C THR 19 8.869 28.309 10.740 1.00 14.49 1CSU 354 ATOM 179 O THR 19 8.976 27.088 10.948 1.00 11.41 1CSU 355 ATOM 180 CB THR 19 9.180 29.915 12.790 1.00 13.69 1CSU 356 ATOM 181 OG1 THR 19 10.182 28.990 13.267 1.00 13.38 1CSU 357 ATOM 182 CG2 THR 19 8.430 30.550 13.973 1.00 14.56 1CSU 358 ATOM 183 N VAL 20 9.260 28.982 9.633 1.00 11.35 1CSU 359 ATOM 184 CA VAL 20 9.875 28.217 8.530 1.00 13.86 1CSU 360 ATOM 185 C VAL 20 11.282 28.668 8.143 1.00 12.68 1CSU 361 ATOM 186 O VAL 20 12.043 27.991 7.439 1.00 15.78 1CSU 362 ATOM 187 CB VAL 20 8.897 28.320 7.333 1.00 12.84 1CSU 363 ATOM 188 CG1 VAL 20 7.609 27.617 7.420 1.00 12.22 1CSU 364 ATOM 189 CG2 VAL 20 8.637 29.803 7.001 1.00 12.74 1CSU 365 ATOM 190 N GLU 21 11.603 29.826 8.622 1.00 14.82 1CSU 366 ATOM 191 CA GLU 21 12.867 30.504 8.319 1.00 16.49 1CSU 367 ATOM 192 C GLU 21 14.067 29.927 9.028 1.00 15.29 1CSU 368 ATOM 193 O GLU 21 14.107 29.445 10.155 1.00 13.08 1CSU 369 ATOM 194 CB GLU 21 12.753 31.987 8.724 1.00 23.10 1CSU 370 ATOM 195 CG GLU 21 12.486 32.187 10.251 1.00 30.07 1CSU 371 ATOM 196 CD GLU 21 11.026 32.347 10.605 1.00 30.69 1CSU 372 ATOM 197 OE1 GLU 21 10.150 32.069 9.817 1.00 32.88 1CSU 373 ATOM 198 OE2 GLU 21 10.806 32.788 11.747 1.00 33.28 1CSU 374 ATOM 199 N LYS 22 15.149 29.944 8.275 1.00 16.53 1CSU 375 ATOM 200 CA LYS 22 16.477 29.477 8.851 1.00 16.42 1CSU 376 ATOM 201 C LYS 22 16.781 30.358 10.032 1.00 15.49 1CSU 377 ATOM 202 O LYS 22 16.793 31.587 9.913 1.00 14.38 1CSU 378 ATOM 203 CB LYS 22 17.458 29.663 7.699 1.00 14.91 1CSU 379 ATOM 204 CG LYS 22 18.917 29.900 8.052 1.00 19.87 1CSU 380 ATOM 205 CD LYS 22 19.634 28.564 7.953 1.00 25.44 1CSU 381 ATOM 206 CE LYS 22 20.847 28.503 8.891 1.00 28.24 1CSU 382 ATOM 207 NZ LYS 22 21.498 27.173 8.615 1.00 31.33 1CSU 383 ATOM 208 N GLY 23 17.019 29.840 11.277 1.00 17.67 1CSU 384 ATOM 209 CA GLY 23 17.274 30.802 12.366 1.00 18.05 1CSU 385 ATOM 210 C GLY 23 15.994 31.239 13.062 1.00 18.13 1CSU 386 ATOM 211 O GLY 23 16.024 32.160 13.900 1.00 17.76 1CSU 387 ATOM 212 N GLY 24 14.890 30.595 12.685 1.00 19.42 1CSU 388 ATOM 213 CA GLY 24 13.553 30.851 13.282 1.00 16.91 1CSU 389 ATOM 214 C GLY 24 13.511 29.920 14.518 1.00 15.81 1CSU 390 ATOM 215 O GLY 24 14.118 28.856 14.592 1.00 16.73 1CSU 391 ATOM 216 N PRO 25 12.787 30.393 15.516 1.00 16.00 1CSU 392 ATOM 217 CA PRO 25 12.680 29.613 16.749 1.00 15.59 1CSU 393 ATOM 218 C PRO 25 11.577 28.582 16.733 1.00 12.34 1CSU 394 ATOM 219 O PRO 25 10.598 28.517 15.993 1.00 10.86 1CSU 395 ATOM 220 CB PRO 25 12.480 30.747 17.811 1.00 14.62 1CSU 396 ATOM 221 CG PRO 25 11.648 31.752 17.067 1.00 17.34 1CSU 397 ATOM 222 CD PRO 25 12.041 31.654 15.579 1.00 15.30 1CSU 398 ATOM 223 N HIS 26 11.770 27.645 17.663 1.00 12.97 1CSU 399 ATOM 224 CA HIS 26 10.786 26.617 17.939 1.00 11.14 1CSU 400 ATOM 225 C HIS 26 9.693 27.397 18.703 1.00 13.19 1CSU 401 ATOM 226 O HIS 26 10.063 28.339 19.455 1.00 12.81 1CSU 402 ATOM 227 CB HIS 26 11.271 25.427 18.792 1.00 14.84 1CSU 403 ATOM 228 CG HIS 26 12.389 24.643 18.180 1.00 17.00 1CSU 404 ATOM 229 ND1 HIS 26 12.456 24.365 16.796 1.00 18.63 1CSU 405 ATOM 230 CD2 HIS 26 13.485 24.087 18.729 1.00 18.78 1CSU 406 ATOM 231 CE1 HIS 26 13.551 23.662 16.571 1.00 19.22 1CSU 407 ATOM 232 NE2 HIS 26 14.208 23.505 17.745 1.00 20.49 1CSU 408 ATOM 233 N LYS 27 8.452 27.017 18.540 1.00 13.12 1CSU 409 ATOM 234 CA LYS 27 7.308 27.616 19.311 1.00 14.24 1CSU 410 ATOM 235 C LYS 27 6.587 26.404 19.884 1.00 14.01 1CSU 411 ATOM 236 O LYS 27 7.356 25.563 20.444 1.00 12.28 1CSU 412 ATOM 237 CB LYS 27 6.517 28.523 18.404 1.00 16.02 1CSU 413 ATOM 238 CG LYS 27 7.403 29.633 17.775 1.00 13.85 1CSU 414 ATOM 239 CD LYS 27 6.567 30.760 17.176 1.00 18.30 1CSU 415 ATOM 240 CE LYS 27 5.523 30.272 16.180 1.00 20.82 1CSU 416 ATOM 241 NZ LYS 27 4.945 31.423 15.455 1.00 23.16 1CSU 417 ATOM 242 N VAL 28 5.288 26.264 19.703 1.00 13.38 1CSU 418 ATOM 243 CA VAL 28 4.561 25.058 20.119 1.00 11.84 1CSU 419 ATOM 244 C VAL 28 5.152 23.834 19.384 1.00 14.08 1CSU 420 ATOM 245 O VAL 28 5.397 22.766 19.909 1.00 12.12 1CSU 421 ATOM 246 CB VAL 28 3.050 25.233 19.835 1.00 8.57 1CSU 422 ATOM 247 CG1 VAL 28 2.289 23.920 20.051 1.00 9.70 1CSU 423 ATOM 248 CG2 VAL 28 2.498 26.369 20.738 1.00 14.54 1CSU 424 ATOM 249 N GLY 29 5.301 24.052 18.061 1.00 12.77 1CSU 425 ATOM 250 CA GLY 29 5.862 23.033 17.127 1.00 15.32 1CSU 426 ATOM 251 C GLY 29 7.279 23.496 16.750 1.00 14.18 1CSU 427 ATOM 252 O GLY 29 7.668 24.665 16.956 1.00 15.95 1CSU 428 ATOM 253 N PRO 30 8.073 22.563 16.218 1.00 15.15 1CSU 429 ATOM 254 CA PRO 30 9.478 22.907 15.871 1.00 14.61 1CSU 430 ATOM 255 C PRO 30 9.577 23.843 14.665 1.00 13.77 1CSU 431 ATOM 256 O PRO 30 8.645 23.870 13.847 1.00 11.39 1CSU 432 ATOM 257 CB PRO 30 10.122 21.589 15.583 1.00 15.24 1CSU 433 ATOM 258 CG PRO 30 9.074 20.552 15.527 1.00 15.47 1CSU 434 ATOM 259 CD PRO 30 7.745 21.174 15.940 1.00 14.90 1CSU 435 ATOM 260 N ASN 31 10.685 24.559 14.626 1.00 14.50 1CSU 436 ATOM 261 CA ASN 31 10.935 25.409 13.398 1.00 14.13 1CSU 437 ATOM 262 C ASN 31 11.062 24.351 12.253 1.00 15.32 1CSU 438 ATOM 263 O ASN 31 11.722 23.320 12.507 1.00 14.53 1CSU 439 ATOM 264 CB ASN 31 12.147 26.291 13.596 1.00 14.58 1CSU 440 ATOM 265 CG ASN 31 12.705 26.749 12.188 1.00 11.25 1CSU 441 ATOM 266 OD1 ASN 31 13.573 25.971 11.703 1.00 13.91 1CSU 442 ATOM 267 ND2 ASN 31 12.165 27.878 11.844 1.00 9.50 1CSU 443 ATOM 268 N LEU 32 10.537 24.600 11.064 1.00 14.58 1CSU 444 ATOM 269 CA LEU 32 10.586 23.647 9.966 1.00 15.49 1CSU 445 ATOM 270 C LEU 32 11.701 23.892 8.942 1.00 15.40 1CSU 446 ATOM 271 O LEU 32 11.632 23.189 7.889 1.00 16.81 1CSU 447 ATOM 272 CB LEU 32 9.216 23.524 9.255 1.00 13.68 1CSU 448 ATOM 273 CG LEU 32 7.952 23.212 10.033 1.00 12.27 1CSU 449 ATOM 274 CD1 LEU 32 6.704 23.549 9.236 1.00 15.53 1CSU 450 ATOM 275 CD2 LEU 32 7.915 21.763 10.506 1.00 14.83 1CSU 451 ATOM 276 N HIS 33 12.617 24.802 9.141 1.00 16.45 1CSU 452 ATOM 277 CA HIS 33 13.699 24.992 8.130 1.00 16.53 1CSU 453 ATOM 278 C HIS 33 14.400 23.658 7.914 1.00 17.45 1CSU 454 ATOM 279 O HIS 33 14.778 22.928 8.854 1.00 14.77 1CSU 455 ATOM 280 CB HIS 33 14.737 26.067 8.436 1.00 19.06 1CSU 456 ATOM 281 CG HIS 33 15.292 26.676 7.179 1.00 23.83 1CSU 457 ATOM 282 ND1 HIS 33 14.589 27.614 6.455 1.00 25.99 1CSU 458 ATOM 283 CD2 HIS 33 16.424 26.410 6.475 1.00 24.02 1CSU 459 ATOM 284 CE1 HIS 33 15.278 27.945 5.364 1.00 21.84 1CSU 460 ATOM 285 NE2 HIS 33 16.394 27.218 5.373 1.00 22.97 1CSU 461 ATOM 286 N GLY 34 14.599 23.326 6.614 1.00 16.89 1CSU 462 ATOM 287 CA GLY 34 15.232 22.159 6.140 1.00 16.79 1CSU 463 ATOM 288 C GLY 34 14.584 20.846 6.447 1.00 17.32 1CSU 464 ATOM 289 O GLY 34 15.283 19.843 6.539 1.00 17.53 1CSU 465 ATOM 290 N ILE 35 13.268 20.810 6.591 1.00 18.13 1CSU 466 ATOM 291 CA ILE 35 12.526 19.590 6.858 1.00 18.86 1CSU 467 ATOM 292 C ILE 35 12.506 18.593 5.695 1.00 19.36 1CSU 468 ATOM 293 O ILE 35 12.377 17.360 5.930 1.00 17.98 1CSU 469 ATOM 294 CB ILE 35 11.070 19.989 7.305 1.00 18.21 1CSU 470 ATOM 295 CG1 ILE 35 10.383 18.736 7.913 1.00 21.09 1CSU 471 ATOM 296 CG2 ILE 35 10.306 20.675 6.148 1.00 22.03 1CSU 472 ATOM 297 CD1 ILE 35 10.810 18.547 9.451 1.00 15.82 1CSU 473 ATOM 298 N PHE 36 12.574 19.055 4.440 1.00 21.85 1CSU 474 ATOM 299 CA PHE 36 12.514 18.015 3.354 1.00 22.54 1CSU 475 ATOM 300 C PHE 36 13.830 17.248 3.314 1.00 22.23 1CSU 476 ATOM 301 O PHE 36 14.892 17.853 3.370 1.00 23.29 1CSU 477 ATOM 302 CB PHE 36 11.978 18.506 2.019 1.00 25.81 1CSU 478 ATOM 303 CG PHE 36 10.577 19.024 2.120 1.00 25.12 1CSU 479 ATOM 304 CD1 PHE 36 9.505 18.139 2.038 1.00 28.37 1CSU 480 ATOM 305 CD2 PHE 36 10.357 20.384 2.315 1.00 28.98 1CSU 481 ATOM 306 CE1 PHE 36 8.188 18.602 2.147 1.00 29.05 1CSU 482 ATOM 307 CE2 PHE 36 9.023 20.870 2.414 1.00 27.55 1CSU 483 ATOM 308 CZ PHE 36 7.960 19.966 2.333 1.00 27.01 1CSU 484 ATOM 309 N GLY 37 13.671 15.939 3.284 1.00 23.40 1CSU 485 ATOM 310 CA GLY 37 14.777 14.980 3.260 1.00 25.60 1CSU 486 ATOM 311 C GLY 37 15.278 14.567 4.650 1.00 25.58 1CSU 487 ATOM 312 O GLY 37 16.089 13.617 4.758 1.00 27.11 1CSU 488 ATOM 313 N ARG 38 14.813 15.227 5.665 1.00 26.16 1CSU 489 ATOM 314 CA ARG 38 15.159 14.964 7.085 1.00 23.85 1CSU 490 ATOM 315 C ARG 38 14.161 13.965 7.620 1.00 23.23 1CSU 491 ATOM 316 O ARG 38 13.016 13.900 7.104 1.00 22.14 1CSU 492 ATOM 317 CB ARG 38 15.086 16.279 7.883 1.00 24.07 1CSU 493 ATOM 318 CG ARG 38 15.901 16.519 9.051 1.00 24.12 1CSU 494 ATOM 319 CD ARG 38 15.921 17.700 9.876 1.00 27.02 1CSU 495 ATOM 320 NE ARG 38 14.738 18.456 10.194 1.00 28.03 1CSU 496 ATOM 321 CZ ARG 38 14.656 19.781 10.115 1.00 30.65 1CSU 497 ATOM 322 NH1 ARG 38 15.729 20.487 9.685 1.00 31.32 1CSU 498 ATOM 323 NH2 ARG 38 13.554 20.484 10.431 1.00 26.32 1CSU 499 ATOM 324 N HIS 39 14.539 13.190 8.650 1.00 19.50 1CSU 500 ATOM 325 CA HIS 39 13.553 12.267 9.222 1.00 19.28 1CSU 501 ATOM 326 C HIS 39 12.923 13.095 10.390 1.00 19.48 1CSU 502 ATOM 327 O HIS 39 13.532 14.119 10.780 1.00 20.20 1CSU 503 ATOM 328 CB HIS 39 14.023 10.911 9.752 1.00 19.98 1CSU 504 ATOM 329 CG HIS 39 14.738 10.070 8.748 1.00 21.52 1CSU 505 ATOM 330 ND1 HIS 39 15.989 10.335 8.249 1.00 23.15 1CSU 506 ATOM 331 CD2 HIS 39 14.341 8.907 8.140 1.00 24.43 1CSU 507 ATOM 332 CE1 HIS 39 16.334 9.373 7.415 1.00 15.65 1CSU 508 ATOM 333 NE2 HIS 39 15.346 8.507 7.318 1.00 17.72 1CSU 509 ATOM 334 N SER 40 11.803 12.624 10.809 1.00 17.91 1CSU 510 ATOM 335 CA SER 40 11.024 13.187 11.909 1.00 18.25 1CSU 511 ATOM 336 C SER 40 11.815 13.047 13.236 1.00 18.13 1CSU 512 ATOM 337 O SER 40 12.609 12.117 13.408 1.00 17.41 1CSU 513 ATOM 338 CB SER 40 9.712 12.469 11.974 1.00 15.28 1CSU 514 ATOM 339 OG SER 40 9.999 11.068 12.134 1.00 17.02 1CSU 515 ATOM 340 N GLY 41 11.602 14.020 14.099 1.00 18.88 1CSU 516 ATOM 341 CA GLY 41 12.181 14.139 15.436 1.00 18.92 1CSU 517 ATOM 342 C GLY 41 13.647 14.465 15.546 1.00 19.41 1CSU 518 ATOM 343 O GLY 41 14.285 14.070 16.562 1.00 19.80 1CSU 519 ATOM 344 N GLN 42 14.227 15.174 14.625 1.00 19.87 1CSU 520 ATOM 345 CA GLN 42 15.650 15.519 14.557 1.00 20.87 1CSU 521 ATOM 346 C GLN 42 15.976 16.993 14.685 1.00 20.93 1CSU 522 ATOM 347 O GLN 42 17.144 17.416 14.513 1.00 21.06 1CSU 523 ATOM 348 CB GLN 42 16.303 14.884 13.325 1.00 22.46 1CSU 524 ATOM 349 CG GLN 42 15.948 13.431 13.094 1.00 30.67 1CSU 525 ATOM 350 CD GLN 42 16.650 12.367 13.867 1.00 31.60 1CSU 526 ATOM 351 OE1 GLN 42 16.185 11.213 13.974 1.00 36.66 1CSU 527 ATOM 352 NE2 GLN 42 17.825 12.647 14.414 1.00 33.97 1CSU 528 ATOM 353 N ALA 43 14.966 17.812 14.994 1.00 18.89 1CSU 529 ATOM 354 CA ALA 43 15.300 19.267 15.180 1.00 18.24 1CSU 530 ATOM 355 C ALA 43 15.923 19.342 16.582 1.00 17.34 1CSU 531 ATOM 356 O ALA 43 15.302 18.813 17.558 1.00 18.60 1CSU 532 ATOM 357 CB ALA 43 14.088 20.142 15.048 1.00 15.30 1CSU 533 ATOM 358 N GLU 44 17.077 19.997 16.686 1.00 18.20 1CSU 534 ATOM 359 CA GLU 44 17.577 19.969 18.143 1.00 17.60 1CSU 535 ATOM 360 C GLU 44 16.938 21.084 18.932 1.00 17.05 1CSU 536 ATOM 361 O GLU 44 16.471 22.105 18.419 1.00 14.82 1CSU 537 ATOM 362 CB GLU 44 19.065 19.940 18.288 1.00 23.42 1CSU 538 ATOM 363 CG GLU 44 20.023 20.858 17.631 1.00 33.10 1CSU 539 ATOM 364 CD GLU 44 21.452 20.833 18.098 1.00 36.18 1CSU 540 ATOM 365 OE1 GLU 44 21.838 20.574 19.228 1.00 37.03 1CSU 541 ATOM 366 OE2 GLU 44 22.209 21.123 17.126 1.00 40.22 1CSU 542 ATOM 367 N GLY 45 16.894 20.797 20.270 1.00 15.72 1CSU 543 ATOM 368 CA GLY 45 16.357 21.670 21.248 1.00 15.56 1CSU 544 ATOM 369 C GLY 45 14.846 21.653 21.298 1.00 16.36 1CSU 545 ATOM 370 O GLY 45 14.284 22.589 21.912 1.00 17.40 1CSU 546 ATOM 371 N TYR 46 14.269 20.651 20.643 1.00 15.69 1CSU 547 ATOM 372 CA TYR 46 12.823 20.452 20.601 1.00 16.47 1CSU 548 ATOM 373 C TYR 46 12.429 19.121 21.248 1.00 16.12 1CSU 549 ATOM 374 O TYR 46 12.994 18.075 20.956 1.00 17.31 1CSU 550 ATOM 375 CB TYR 46 12.189 20.568 19.208 1.00 17.74 1CSU 551 ATOM 376 CG TYR 46 10.669 20.578 19.338 1.00 14.43 1CSU 552 ATOM 377 CD1 TYR 46 10.019 21.761 19.693 1.00 17.20 1CSU 553 ATOM 378 CD2 TYR 46 9.958 19.405 19.115 1.00 15.45 1CSU 554 ATOM 379 CE1 TYR 46 8.638 21.764 19.833 1.00 12.21 1CSU 555 ATOM 380 CE2 TYR 46 8.561 19.408 19.252 1.00 15.92 1CSU 556 ATOM 381 CZ TYR 46 7.923 20.584 19.623 1.00 12.20 1CSU 557 ATOM 382 OH TYR 46 6.585 20.574 19.761 1.00 11.62 1CSU 558 ATOM 383 N SER 47 11.425 19.209 22.144 1.00 15.18 1CSU 559 ATOM 384 CA SER 47 10.971 17.945 22.803 1.00 15.45 1CSU 560 ATOM 385 C SER 47 9.763 17.361 22.125 1.00 15.49 1CSU 561 ATOM 386 O SER 47 8.559 17.644 22.266 1.00 16.40 1CSU 562 ATOM 387 CB SER 47 10.850 18.218 24.330 1.00 16.06 1CSU 563 ATOM 388 OG SER 47 9.792 17.393 24.782 1.00 21.43 1CSU 564 ATOM 389 N TYR 48 10.095 16.391 21.236 1.00 16.84 1CSU 565 ATOM 390 CA TYR 48 9.147 15.657 20.400 1.00 16.09 1CSU 566 ATOM 391 C TYR 48 8.495 14.546 21.248 1.00 17.89 1CSU 567 ATOM 392 O TYR 48 9.107 14.244 22.283 1.00 17.94 1CSU 568 ATOM 393 CB TYR 48 9.886 14.932 19.271 1.00 16.34 1CSU 569 ATOM 394 CG TYR 48 10.376 15.798 18.136 1.00 13.79 1CSU 570 ATOM 395 CD1 TYR 48 9.550 16.073 17.032 1.00 14.11 1CSU 571 ATOM 396 CD2 TYR 48 11.690 16.204 18.119 1.00 14.71 1CSU 572 ATOM 397 CE1 TYR 48 10.067 16.830 15.976 1.00 18.71 1CSU 573 ATOM 398 CE2 TYR 48 12.233 16.947 17.070 1.00 18.79 1CSU 574 ATOM 399 CZ TYR 48 11.389 17.262 16.003 1.00 19.85 1CSU 575 ATOM 400 OH TYR 48 11.938 17.986 15.006 1.00 19.63 1CSU 576 ATOM 401 N THR 49 7.371 14.044 20.830 1.00 18.21 1CSU 577 ATOM 402 CA THR 49 6.703 12.936 21.537 1.00 17.79 1CSU 578 ATOM 403 C THR 49 7.444 11.654 21.149 1.00 18.86 1CSU 579 ATOM 404 O THR 49 8.214 11.726 20.163 1.00 17.19 1CSU 580 ATOM 405 CB THR 49 5.194 12.804 21.122 1.00 14.81 1CSU 581 ATOM 406 OG1 THR 49 5.244 12.571 19.666 1.00 13.54 1CSU 582 ATOM 407 CG2 THR 49 4.355 14.008 21.497 1.00 12.50 1CSU 583 ATOM 408 N ASP 50 7.223 10.584 21.924 1.00 19.82 1CSU 584 ATOM 409 CA ASP 50 7.890 9.333 21.576 1.00 21.80 1CSU 585 ATOM 410 C ASP 50 7.409 8.915 20.153 1.00 22.25 1CSU 586 ATOM 411 O ASP 50 8.249 8.395 19.411 1.00 23.83 1CSU 587 ATOM 412 CB ASP 50 7.590 8.225 22.572 1.00 23.00 1CSU 588 ATOM 413 CG ASP 50 8.281 8.215 23.893 1.00 29.33 1CSU 589 ATOM 414 OD1 ASP 50 9.322 8.903 24.110 1.00 31.88 1CSU 590 ATOM 415 OD2 ASP 50 7.853 7.445 24.777 1.00 31.95 1CSU 591 ATOM 416 N ALA 51 6.137 9.120 19.895 1.00 21.46 1CSU 592 ATOM 417 CA ALA 51 5.480 8.772 18.632 1.00 22.80 1CSU 593 ATOM 418 C ALA 51 6.170 9.284 17.370 1.00 22.84 1CSU 594 ATOM 419 O ALA 51 6.473 8.503 16.422 1.00 21.52 1CSU 595 ATOM 420 CB ALA 51 4.024 9.289 18.628 1.00 23.26 1CSU 596 ATOM 421 N ASN 52 6.403 10.593 17.378 1.00 22.70 1CSU 597 ATOM 422 CA ASN 52 7.051 11.226 16.194 1.00 23.47 1CSU 598 ATOM 423 C ASN 52 8.375 10.580 15.871 1.00 23.86 1CSU 599 ATOM 424 O ASN 52 8.648 10.074 14.755 1.00 24.45 1CSU 600 ATOM 425 CB ASN 52 7.076 12.752 16.388 1.00 22.07 1CSU 601 ATOM 426 CG ASN 52 7.923 13.474 15.329 1.00 21.21 1CSU 602 ATOM 427 OD1 ASN 52 9.170 13.379 15.321 1.00 25.28 1CSU 603 ATOM 428 ND2 ASN 52 7.266 14.211 14.454 1.00 22.88 1CSU 604 ATOM 429 N ILE 53 9.244 10.556 16.854 1.00 25.03 1CSU 605 ATOM 430 CA ILE 53 10.583 10.005 16.774 1.00 25.61 1CSU 606 ATOM 431 C ILE 53 10.707 8.548 16.294 1.00 25.05 1CSU 607 ATOM 432 O ILE 53 11.699 8.271 15.637 1.00 25.16 1CSU 608 ATOM 433 CB ILE 53 11.275 10.129 18.200 1.00 23.39 1CSU 609 ATOM 434 CG1 ILE 53 11.363 11.596 18.638 1.00 24.82 1CSU 610 ATOM 435 CG2 ILE 53 12.677 9.441 18.185 1.00 23.46 1CSU 611 ATOM 436 CD1 ILE 53 12.256 11.915 19.886 1.00 26.19 1CSU 612 ATOM 437 N LYS 54 9.811 7.694 16.697 1.00 26.61 1CSU 613 ATOM 438 CA LYS 54 9.805 6.263 16.396 1.00 27.80 1CSU 614 ATOM 439 C LYS 54 9.170 5.946 15.050 1.00 28.67 1CSU 615 ATOM 440 O LYS 54 9.463 4.942 14.388 1.00 28.33 1CSU 616 ATOM 441 CB LYS 54 9.165 5.505 17.590 1.00 29.82 1CSU 617 ATOM 442 CG LYS 54 10.140 5.460 18.775 1.00 32.22 1CSU 618 ATOM 443 CD LYS 54 9.829 4.652 19.992 1.00 32.40 1CSU 619 ATOM 444 CE LYS 54 8.430 4.744 20.559 1.00 34.16 1CSU 620 ATOM 445 NZ LYS 54 8.291 4.038 21.868 1.00 33.44 1CSU 621 ATOM 446 N LYS 55 8.329 6.823 14.588 1.00 28.55 1CSU 622 ATOM 447 CA LYS 55 7.646 6.733 13.296 1.00 29.04 1CSU 623 ATOM 448 C LYS 55 8.774 6.828 12.239 1.00 28.39 1CSU 624 ATOM 449 O LYS 55 8.752 6.041 11.269 1.00 29.56 1CSU 625 ATOM 450 CB LYS 55 6.601 7.803 13.165 1.00 30.07 1CSU 626 ATOM 451 CG LYS 55 6.046 8.058 11.799 1.00 28.55 1CSU 627 ATOM 452 CD LYS 55 4.789 7.314 11.522 1.00 31.14 1CSU 628 ATOM 453 CE LYS 55 4.614 7.000 10.040 1.00 29.03 1CSU 629 ATOM 454 NZ LYS 55 3.397 6.130 9.964 1.00 31.91 1CSU 630 ATOM 455 N ASN 56 9.686 7.688 12.485 1.00 26.98 1CSU 631 ATOM 456 CA ASN 56 10.891 8.007 11.736 1.00 27.78 1CSU 632 ATOM 457 C ASN 56 10.598 8.145 10.225 1.00 28.56 1CSU 633 ATOM 458 O ASN 56 11.250 7.526 9.395 1.00 27.98 1CSU 634 ATOM 459 CB ASN 56 12.019 7.055 12.060 1.00 30.46 1CSU 635 ATOM 460 CG ASN 56 13.411 7.325 11.560 1.00 30.23 1CSU 636 ATOM 461 OD1 ASN 56 14.080 6.418 11.002 1.00 34.55 1CSU 637 ATOM 462 ND2 ASN 56 13.970 8.514 11.694 1.00 30.27 1CSU 638 ATOM 463 N VAL 57 9.631 8.999 9.930 1.00 29.07 1CSU 639 ATOM 464 CA VAL 57 9.215 9.302 8.573 1.00 29.91 1CSU 640 ATOM 465 C VAL 57 10.300 10.058 7.806 1.00 29.54 1CSU 641 ATOM 466 O VAL 57 10.927 10.983 8.367 1.00 30.85 1CSU 642 ATOM 467 CB VAL 57 7.969 10.231 8.618 1.00 31.62 1CSU 643 ATOM 468 CG1 VAL 57 7.355 10.353 7.221 1.00 30.65 1CSU 644 ATOM 469 CG2 VAL 57 6.912 9.840 9.598 1.00 30.48 1CSU 645 ATOM 470 N LEU 58 10.497 9.722 6.516 1.00 29.14 1CSU 646 ATOM 471 CA LEU 58 11.499 10.586 5.825 1.00 27.34 1CSU 647 ATOM 472 C LEU 58 10.572 11.593 5.114 1.00 27.81 1CSU 648 ATOM 473 O LEU 58 9.705 11.171 4.313 1.00 29.19 1CSU 649 ATOM 474 CB LEU 58 12.536 9.803 5.108 1.00 30.39 1CSU 650 ATOM 475 CG LEU 58 13.719 10.505 4.441 1.00 29.54 1CSU 651 ATOM 476 CD1 LEU 58 13.309 11.362 3.250 1.00 26.22 1CSU 652 ATOM 477 CD2 LEU 58 14.448 11.375 5.464 1.00 29.09 1CSU 653 ATOM 478 N TRP 59 10.747 12.858 5.411 1.00 26.61 1CSU 654 ATOM 479 CA TRP 59 9.952 13.950 4.902 1.00 25.90 1CSU 655 ATOM 480 C TRP 59 10.231 14.325 3.421 1.00 26.50 1CSU 656 ATOM 481 O TRP 59 11.245 14.912 3.095 1.00 25.75 1CSU 657 ATOM 482 CB TRP 59 9.998 15.236 5.739 1.00 22.77 1CSU 658 ATOM 483 CG TRP 59 9.460 15.063 7.140 1.00 19.61 1CSU 659 ATOM 484 CD1 TRP 59 10.141 15.162 8.296 1.00 20.56 1CSU 660 ATOM 485 CD2 TRP 59 8.123 14.696 7.471 1.00 18.67 1CSU 661 ATOM 486 NE1 TRP 59 9.305 14.885 9.363 1.00 18.62 1CSU 662 ATOM 487 CE2 TRP 59 8.071 14.597 8.908 1.00 16.43 1CSU 663 ATOM 488 CE3 TRP 59 6.978 14.403 6.759 1.00 18.86 1CSU 664 ATOM 489 CZ2 TRP 59 6.903 14.266 9.553 1.00 15.83 1CSU 665 ATOM 490 CZ3 TRP 59 5.828 14.073 7.405 1.00 21.80 1CSU 666 ATOM 491 CH2 TRP 59 5.775 14.022 8.830 1.00 19.04 1CSU 667 ATOM 492 N ASP 60 9.212 13.966 2.671 1.00 27.91 1CSU 668 ATOM 493 CA ASP 60 9.214 14.272 1.188 1.00 28.99 1CSU 669 ATOM 494 C ASP 60 7.848 14.931 0.925 1.00 27.18 1CSU 670 ATOM 495 O ASP 60 6.927 14.733 1.741 1.00 27.52 1CSU 671 ATOM 496 CB ASP 60 9.471 13.048 0.344 1.00 33.27 1CSU 672 ATOM 497 CG ASP 60 8.359 12.047 0.356 1.00 36.20 1CSU 673 ATOM 498 OD1 ASP 60 7.185 12.398 0.196 1.00 41.67 1CSU 674 ATOM 499 OD2 ASP 60 8.627 10.840 0.507 1.00 42.08 1CSU 675 ATOM 500 N GLU 61 7.764 15.654 -0.182 1.00 25.85 1CSU 676 ATOM 501 CA GLU 61 6.477 16.317 -0.539 1.00 24.00 1CSU 677 ATOM 502 C GLU 61 5.311 15.376 -0.527 1.00 21.78 1CSU 678 ATOM 503 O GLU 61 4.144 15.754 -0.262 1.00 21.93 1CSU 679 ATOM 504 CB GLU 61 6.558 17.000 -1.924 1.00 27.27 1CSU 680 ATOM 505 CG GLU 61 7.585 16.453 -2.884 1.00 30.36 1CSU 681 ATOM 506 CD GLU 61 7.408 16.279 -4.336 1.00 32.89 1CSU 682 ATOM 507 OE1 GLU 61 6.953 15.271 -4.896 1.00 34.87 1CSU 683 ATOM 508 OE2 GLU 61 7.831 17.278 -4.969 1.00 34.16 1CSU 684 ATOM 509 N ASN 62 5.516 14.095 -0.802 1.00 24.08 1CSU 685 ATOM 510 CA ASN 62 4.485 13.052 -0.862 1.00 22.01 1CSU 686 ATOM 511 C ASN 62 4.032 12.526 0.510 1.00 22.35 1CSU 687 ATOM 512 O ASN 62 2.873 12.147 0.741 1.00 21.76 1CSU 688 ATOM 513 CB ASN 62 4.961 11.933 -1.779 1.00 26.82 1CSU 689 ATOM 514 CG ASN 62 5.227 12.304 -3.231 1.00 28.53 1CSU 690 ATOM 515 OD1 ASN 62 4.776 13.309 -3.785 1.00 30.91 1CSU 691 ATOM 516 ND2 ASN 62 5.989 11.439 -3.911 1.00 27.46 1CSU 692 ATOM 517 N ASN 63 4.962 12.381 1.415 1.00 22.88 1CSU 693 ATOM 518 CA ASN 63 4.828 11.907 2.808 1.00 24.48 1CSU 694 ATOM 519 C ASN 63 4.028 12.952 3.616 1.00 22.78 1CSU 695 ATOM 520 O ASN 63 3.057 12.788 4.377 1.00 21.56 1CSU 696 ATOM 521 CB ASN 63 6.290 11.759 3.351 1.00 24.01 1CSU 697 ATOM 522 CG ASN 63 6.570 10.346 3.752 1.00 28.89 1CSU 698 ATOM 523 OD1 ASN 63 6.052 9.896 4.829 1.00 38.21 1CSU 699 ATOM 524 ND2 ASN 63 7.376 9.578 3.064 1.00 29.05 1CSU 700 ATOM 525 N MET 64 4.563 14.138 3.338 1.00 22.43 1CSU 701 ATOM 526 CA MET 64 4.105 15.425 3.848 1.00 20.14 1CSU 702 ATOM 527 C MET 64 2.608 15.536 3.514 1.00 18.87 1CSU 703 ATOM 528 O MET 64 1.799 15.898 4.369 1.00 17.73 1CSU 704 ATOM 529 CB MET 64 5.002 16.521 3.320 1.00 21.96 1CSU 705 ATOM 530 CG MET 64 4.563 17.883 3.798 1.00 28.08 1CSU 706 ATOM 531 SD MET 64 4.872 17.903 5.662 1.00 28.12 1CSU 707 ATOM 532 CE MET 64 6.600 18.465 5.501 1.00 24.28 1CSU 708 ATOM 533 N SER 65 2.220 15.140 2.317 1.00 17.98 1CSU 709 ATOM 534 CA SER 65 0.811 15.199 1.898 1.00 17.39 1CSU 710 ATOM 535 C SER 65 -0.119 14.302 2.683 1.00 16.75 1CSU 711 ATOM 536 O SER 65 -1.258 14.680 3.056 1.00 15.00 1CSU 712 ATOM 537 CB SER 65 0.716 14.992 0.372 1.00 20.24 1CSU 713 ATOM 538 OG SER 65 -0.591 15.197 -0.032 1.00 18.59 1CSU 714 ATOM 539 N GLU 66 0.325 13.051 2.922 1.00 18.03 1CSU 715 ATOM 540 CA GLU 66 -0.480 12.079 3.622 1.00 17.68 1CSU 716 ATOM 541 C GLU 66 -0.572 12.578 5.092 1.00 15.57 1CSU 717 ATOM 542 O GLU 66 -1.641 12.460 5.636 1.00 17.52 1CSU 718 ATOM 543 CB GLU 66 0.003 10.667 3.709 1.00 23.76 1CSU 719 ATOM 544 CG GLU 66 -0.569 9.486 2.939 1.00 30.57 1CSU 720 ATOM 545 CD GLU 66 0.253 9.139 1.717 1.00 36.23 1CSU 721 ATOM 546 OE1 GLU 66 1.168 9.857 1.289 1.00 39.78 1CSU 722 ATOM 547 OE2 GLU 66 -0.100 8.069 1.162 1.00 41.11 1CSU 723 ATOM 548 N TYR 67 0.551 13.035 5.580 1.00 18.20 1CSU 724 ATOM 549 CA TYR 67 0.596 13.538 7.002 1.00 17.04 1CSU 725 ATOM 550 C TYR 67 -0.418 14.657 7.240 1.00 15.92 1CSU 726 ATOM 551 O TYR 67 -1.271 14.525 8.142 1.00 15.81 1CSU 727 ATOM 552 CB TYR 67 2.011 13.915 7.386 1.00 15.58 1CSU 728 ATOM 553 CG TYR 67 2.187 14.501 8.772 1.00 17.82 1CSU 729 ATOM 554 CD1 TYR 67 1.858 13.713 9.902 1.00 17.96 1CSU 730 ATOM 555 CD2 TYR 67 2.631 15.796 8.954 1.00 20.35 1CSU 731 ATOM 556 CE1 TYR 67 2.075 14.224 11.185 1.00 15.38 1CSU 732 ATOM 557 CE2 TYR 67 2.778 16.343 10.236 1.00 20.77 1CSU 733 ATOM 558 CZ TYR 67 2.502 15.515 11.340 1.00 17.31 1CSU 734 ATOM 559 OH TYR 67 2.731 16.019 12.601 1.00 18.19 1CSU 735 ATOM 560 N LEU 68 -0.355 15.708 6.441 1.00 16.80 1CSU 736 ATOM 561 CA LEU 68 -1.302 16.822 6.532 1.00 17.61 1CSU 737 ATOM 562 C LEU 68 -2.763 16.479 6.371 1.00 19.34 1CSU 738 ATOM 563 O LEU 68 -3.624 17.251 6.886 1.00 20.76 1CSU 739 ATOM 564 CB LEU 68 -0.837 18.004 5.645 1.00 14.89 1CSU 740 ATOM 565 CG LEU 68 0.497 18.635 6.025 1.00 17.68 1CSU 741 ATOM 566 CD1 LEU 68 0.897 19.729 5.094 1.00 13.29 1CSU 742 ATOM 567 CD2 LEU 68 0.374 19.231 7.444 1.00 16.45 1CSU 743 ATOM 568 N THR 69 -3.117 15.387 5.720 1.00 20.06 1CSU 744 ATOM 569 CA THR 69 -4.483 14.961 5.555 1.00 19.21 1CSU 745 ATOM 570 C THR 69 -5.146 14.708 6.916 1.00 18.34 1CSU 746 ATOM 571 O THR 69 -6.307 15.094 7.097 1.00 18.39 1CSU 747 ATOM 572 CB THR 69 -4.695 13.657 4.662 1.00 19.18 1CSU 748 ATOM 573 OG1 THR 69 -3.954 13.939 3.459 1.00 22.96 1CSU 749 ATOM 574 CG2 THR 69 -6.176 13.316 4.479 1.00 23.85 1CSU 750 ATOM 575 N ASN 70 -4.375 14.039 7.739 1.00 18.38 1CSU 751 ATOM 576 CA ASN 70 -4.712 13.601 9.091 1.00 19.19 1CSU 752 ATOM 577 C ASN 70 -3.480 13.155 9.886 1.00 18.44 1CSU 753 ATOM 578 O ASN 70 -3.064 11.980 9.890 1.00 17.58 1CSU 754 ATOM 579 CB ASN 70 -5.718 12.430 9.000 1.00 20.35 1CSU 755 ATOM 580 CG ASN 70 -6.584 12.511 10.284 1.00 27.34 1CSU 756 ATOM 581 OD1 ASN 70 -5.999 12.561 11.385 1.00 28.61 1CSU 757 ATOM 582 ND2 ASN 70 -7.882 12.602 10.056 1.00 27.40 1CSU 758 ATOM 583 N PRO 71 -2.931 14.137 10.616 1.00 17.74 1CSU 759 ATOM 584 CA PRO 71 -1.692 13.934 11.371 1.00 17.63 1CSU 760 ATOM 585 C PRO 71 -1.681 12.778 12.355 1.00 18.03 1CSU 761 ATOM 586 O PRO 71 -0.731 11.998 12.252 1.00 16.59 1CSU 762 ATOM 587 CB PRO 71 -1.361 15.277 11.969 1.00 16.78 1CSU 763 ATOM 588 CG PRO 71 -2.105 16.260 11.090 1.00 17.78 1CSU 764 ATOM 589 CD PRO 71 -3.371 15.519 10.628 1.00 17.73 1CSU 765 ATOM 590 N LYS 72 -2.709 12.730 13.182 1.00 19.52 2 1CSU 766 ATOM 591 CA LYS 72 -2.869 11.728 14.227 1.00 21.29 2 1CSU 767 ATOM 592 C LYS 72 -3.174 10.345 13.694 1.00 20.60 2 1CSU 768 ATOM 593 O LYS 72 -2.852 9.371 14.361 1.00 17.73 2 1CSU 769 ATOM 594 CB LYS 72 -3.912 12.122 15.303 1.00 23.34 2 1CSU 770 ATOM 595 CG LYS 72 -3.326 13.223 16.207 1.00 21.62 2 1CSU 771 ATOM 596 CD LYS 72 -4.261 13.606 17.346 1.00 25.34 2 1CSU 772 ATOM 597 CE LYS 72 -3.911 14.942 17.977 1.00 26.18 2 1CSU 773 ATOM 598 NZ LYS 72 -4.195 14.984 19.442 1.00 28.62 2 1CSU 774 ATOM 599 N LYS 73 -3.749 10.328 12.469 1.00 22.14 1CSU 775 ATOM 600 CA LYS 73 -4.053 9.016 11.858 1.00 22.30 1CSU 776 ATOM 601 C LYS 73 -2.719 8.460 11.394 1.00 22.85 1CSU 777 ATOM 602 O LYS 73 -2.446 7.257 11.582 1.00 25.00 1CSU 778 ATOM 603 CB LYS 73 -5.110 9.052 10.773 1.00 22.90 1CSU 779 ATOM 604 CG LYS 73 -5.446 7.688 10.155 1.00 21.03 1CSU 780 ATOM 605 CD LYS 73 -6.235 6.728 10.974 1.00 24.65 1CSU 781 ATOM 606 CE LYS 73 -7.058 5.702 10.232 1.00 26.39 1CSU 782 ATOM 607 NZ LYS 73 -6.835 4.299 10.736 1.00 23.43 1CSU 783 ATOM 608 N TYR 74 -1.870 9.314 10.873 1.00 23.88 1CSU 784 ATOM 609 CA TYR 74 -0.532 9.067 10.365 1.00 23.60 1CSU 785 ATOM 610 C TYR 74 0.499 8.888 11.485 1.00 22.98 1CSU 786 ATOM 611 O TYR 74 1.398 8.043 11.379 1.00 21.80 1CSU 787 ATOM 612 CB TYR 74 -0.146 10.242 9.403 1.00 24.58 1CSU 788 ATOM 613 CG TYR 74 1.034 9.873 8.523 1.00 26.43 1CSU 789 ATOM 614 CD1 TYR 74 0.857 9.014 7.416 1.00 27.60 1CSU 790 ATOM 615 CD2 TYR 74 2.312 10.330 8.803 1.00 27.37 1CSU 791 ATOM 616 CE1 TYR 74 1.921 8.609 6.652 1.00 26.62 1CSU 792 ATOM 617 CE2 TYR 74 3.383 9.972 8.002 1.00 26.33 1CSU 793 ATOM 618 CZ TYR 74 3.190 9.086 6.954 1.00 28.07 1CSU 794 ATOM 619 OH TYR 74 4.286 8.743 6.215 1.00 31.04 1CSU 795 ATOM 620 N ILE 75 0.409 9.689 12.550 1.00 23.30 1CSU 796 ATOM 621 CA ILE 75 1.378 9.513 13.696 1.00 21.89 1CSU 797 ATOM 622 C ILE 75 0.558 9.442 14.967 1.00 21.55 1CSU 798 ATOM 623 O ILE 75 0.289 10.402 15.721 1.00 19.73 1CSU 799 ATOM 624 CB ILE 75 2.577 10.478 13.670 1.00 20.02 1CSU 800 ATOM 625 CG1 ILE 75 3.252 10.550 12.252 1.00 17.00 1CSU 801 ATOM 626 CG2 ILE 75 3.686 10.064 14.708 1.00 23.29 1CSU 802 ATOM 627 CD1 ILE 75 4.330 11.659 12.136 1.00 19.45 1CSU 803 ATOM 628 N PRO 76 0.019 8.236 15.219 1.00 21.01 1CSU 804 ATOM 629 CA PRO 76 -0.834 8.050 16.408 1.00 20.79 1CSU 805 ATOM 630 C PRO 76 0.056 8.356 17.641 1.00 19.33 1CSU 806 ATOM 631 O PRO 76 1.151 7.780 17.796 1.00 19.54 1CSU 807 ATOM 632 CB PRO 76 -1.416 6.697 16.262 1.00 21.01 1CSU 808 ATOM 633 CG PRO 76 -0.784 6.070 15.038 1.00 21.80 1CSU 809 ATOM 634 CD PRO 76 0.203 7.009 14.431 1.00 21.86 1CSU 810 ATOM 635 N GLY 77 -0.461 9.276 18.428 1.00 18.80 1CSU 811 ATOM 636 CA GLY 77 0.190 9.722 19.653 1.00 18.17 1CSU 812 ATOM 637 C GLY 77 0.902 11.069 19.495 1.00 18.75 1CSU 813 ATOM 638 O GLY 77 1.432 11.578 20.494 1.00 17.38 1CSU 814 ATOM 639 N THR 78 0.944 11.600 18.255 1.00 17.21 1CSU 815 ATOM 640 CA THR 78 1.607 12.924 18.061 1.00 17.40 1CSU 816 ATOM 641 C THR 78 0.821 13.982 18.785 1.00 17.01 1CSU 817 ATOM 642 O THR 78 -0.419 13.948 18.819 1.00 18.48 1CSU 818 ATOM 643 CB THR 78 1.748 13.269 16.513 1.00 15.52 1CSU 819 ATOM 644 OG1 THR 78 2.313 14.596 16.396 1.00 16.43 1CSU 820 ATOM 645 CG2 THR 78 0.364 13.222 15.808 1.00 18.07 1CSU 821 ATOM 646 N LYS 79 1.507 14.958 19.400 1.00 16.43 1CSU 822 ATOM 647 CA LYS 79 0.872 16.047 20.100 1.00 16.67 1CSU 823 ATOM 648 C LYS 79 0.554 17.215 19.175 1.00 17.94 1CSU 824 ATOM 649 O LYS 79 0.118 18.237 19.696 1.00 18.41 1CSU 825 ATOM 650 CB LYS 79 1.692 16.573 21.302 1.00 16.05 1CSU 826 ATOM 651 CG LYS 79 3.089 17.022 20.869 1.00 13.58 1CSU 827 ATOM 652 CD LYS 79 3.855 17.511 22.133 1.00 15.34 1CSU 828 ATOM 653 CE LYS 79 5.295 17.764 21.700 1.00 17.32 1CSU 829 ATOM 654 NZ LYS 79 6.023 18.531 22.771 1.00 20.36 1CSU 830 ATOM 655 N MET 80 0.729 17.020 17.858 1.00 16.96 3 1CSU 831 ATOM 656 CA MET 80 0.367 18.145 16.918 1.00 16.53 3 1CSU 832 ATOM 657 C MET 80 -1.165 18.136 16.847 1.00 15.63 3 1CSU 833 ATOM 658 O MET 80 -1.719 17.157 16.274 1.00 15.98 3 1CSU 834 ATOM 659 CB MET 80 1.065 18.016 15.548 1.00 13.74 3 1CSU 835 ATOM 660 CG MET 80 0.414 18.865 14.462 1.00 11.88 3 1CSU 836 ATOM 661 SD MET 80 1.458 19.099 13.048 1.00 15.97 3 1CSU 837 ATOM 662 CE MET 80 0.274 19.292 11.718 1.00 10.11 3 1CSU 838 ATOM 663 N ALA 81 -1.772 19.152 17.421 1.00 18.01 1CSU 839 ATOM 664 CA ALA 81 -3.207 19.352 17.498 1.00 20.47 1CSU 840 ATOM 665 C ALA 81 -3.788 20.119 16.293 1.00 20.37 1CSU 841 ATOM 666 O ALA 81 -4.361 21.206 16.381 1.00 23.20 1CSU 842 ATOM 667 CB ALA 81 -3.692 19.993 18.804 1.00 16.22 1CSU 843 ATOM 668 N PHE 82 -3.618 19.502 15.140 1.00 20.39 1CSU 844 ATOM 669 CA PHE 82 -4.119 20.059 13.856 1.00 21.71 1CSU 845 ATOM 670 C PHE 82 -4.997 18.939 13.263 1.00 21.17 1CSU 846 ATOM 671 O PHE 82 -4.497 17.809 13.158 1.00 21.04 1CSU 847 ATOM 672 CB PHE 82 -3.037 20.543 12.929 1.00 19.17 1CSU 848 ATOM 673 CG PHE 82 -3.447 20.951 11.539 1.00 21.79 1CSU 849 ATOM 674 CD1 PHE 82 -4.150 22.148 11.342 1.00 23.20 1CSU 850 ATOM 675 CD2 PHE 82 -3.169 20.117 10.446 1.00 23.65 1CSU 851 ATOM 676 CE1 PHE 82 -4.511 22.555 10.050 1.00 21.96 1CSU 852 ATOM 677 CE2 PHE 82 -3.532 20.505 9.148 1.00 25.05 1CSU 853 ATOM 678 CZ PHE 82 -4.200 21.710 8.976 1.00 20.36 1CSU 854 ATOM 679 N GLY 83 -6.204 19.344 12.950 1.00 20.33 1CSU 855 ATOM 680 CA GLY 83 -7.248 18.508 12.411 1.00 22.06 1CSU 856 ATOM 681 C GLY 83 -6.778 17.818 11.133 1.00 23.64 1CSU 857 ATOM 682 O GLY 83 -6.709 16.557 11.061 1.00 25.76 1CSU 858 ATOM 683 N GLY 84 -6.450 18.671 10.173 1.00 21.56 1CSU 859 ATOM 684 CA GLY 84 -5.990 18.071 8.879 1.00 21.99 1CSU 860 ATOM 685 C GLY 84 -6.500 18.982 7.734 1.00 22.04 1CSU 861 ATOM 686 O GLY 84 -7.360 19.864 7.909 1.00 22.24 1CSU 862 ATOM 687 N CYS 85 -5.886 18.711 6.622 1.00 20.26 1CSU 863 ATOM 688 CA CYS 85 -6.126 19.432 5.344 1.00 21.98 1CSU 864 ATOM 689 C CYS 85 -6.697 18.392 4.341 1.00 19.40 1CSU 865 ATOM 690 O CYS 85 -5.935 17.640 3.748 1.00 20.50 1CSU 866 ATOM 691 CB CYS 85 -4.815 19.996 4.838 1.00 25.57 1CSU 867 ATOM 692 SG CYS 85 -4.349 21.639 5.313 1.00 36.90 1CSU 868 ATOM 693 N LYS 86 -7.991 18.407 4.285 1.00 19.90 1CSU 869 ATOM 694 CA LYS 86 -8.732 17.460 3.447 1.00 20.22 1CSU 870 ATOM 695 C LYS 86 -8.585 17.560 1.973 1.00 18.25 1CSU 871 ATOM 696 O LYS 86 -8.582 16.468 1.347 1.00 18.29 1CSU 872 ATOM 697 CB LYS 86 -10.252 17.526 3.787 1.00 24.85 1CSU 873 ATOM 698 CG LYS 86 -10.524 17.292 5.285 1.00 23.92 1CSU 874 ATOM 699 CD LYS 86 -9.825 16.018 5.749 1.00 31.25 1CSU 875 ATOM 700 CE LYS 86 -9.395 15.988 7.202 1.00 31.19 1CSU 876 ATOM 701 NZ LYS 86 -8.851 14.607 7.449 1.00 34.80 1CSU 877 ATOM 702 N LYS 87 -8.522 18.748 1.424 1.00 18.07 1CSU 878 ATOM 703 CA LYS 87 -8.447 18.944 -0.039 1.00 17.24 1CSU 879 ATOM 704 C LYS 87 -7.038 18.883 -0.534 1.00 16.10 1CSU 880 ATOM 705 O LYS 87 -6.172 19.550 0.012 1.00 16.10 1CSU 881 ATOM 706 CB LYS 87 -9.086 20.313 -0.424 1.00 17.48 1CSU 882 ATOM 707 CG LYS 87 -10.618 20.121 -0.208 1.00 24.94 1CSU 883 ATOM 708 CD LYS 87 -11.369 21.339 0.186 1.00 30.42 1CSU 884 ATOM 709 CE LYS 87 -12.887 21.167 0.043 1.00 34.51 1CSU 885 ATOM 710 NZ LYS 87 -13.299 19.948 0.842 1.00 37.26 1CSU 886 ATOM 711 N GLU 88 -6.869 18.016 -1.532 1.00 13.83 1CSU 887 ATOM 712 CA GLU 88 -5.595 17.817 -2.167 1.00 14.56 1CSU 888 ATOM 713 C GLU 88 -5.139 19.166 -2.763 1.00 13.48 1CSU 889 ATOM 714 O GLU 88 -3.967 19.425 -2.686 1.00 15.03 1CSU 890 ATOM 715 CB GLU 88 -5.692 16.831 -3.327 1.00 19.49 1CSU 891 ATOM 716 CG GLU 88 -4.467 16.388 -4.104 1.00 21.05 1CSU 892 ATOM 717 CD GLU 88 -4.935 15.553 -5.310 1.00 29.07 1CSU 893 ATOM 718 OE1 GLU 88 -6.073 15.199 -5.563 1.00 29.94 1CSU 894 ATOM 719 OE2 GLU 88 -3.997 15.304 -6.091 1.00 36.14 1CSU 895 ATOM 720 N LYS 89 -6.060 19.952 -3.279 1.00 13.65 1CSU 896 ATOM 721 CA LYS 89 -5.668 21.237 -3.881 1.00 15.07 1CSU 897 ATOM 722 C LYS 89 -4.954 22.104 -2.794 1.00 14.99 1CSU 898 ATOM 723 O LYS 89 -3.924 22.683 -3.182 1.00 14.53 1CSU 899 ATOM 724 CB LYS 89 -6.719 21.958 -4.633 1.00 15.76 1CSU 900 ATOM 725 CG LYS 89 -7.781 22.775 -3.914 1.00 18.98 1CSU 901 ATOM 726 CD LYS 89 -8.444 23.760 -4.909 1.00 24.01 1CSU 902 ATOM 727 CE LYS 89 -9.798 24.185 -4.356 1.00 24.41 1CSU 903 ATOM 728 NZ LYS 89 -10.536 24.951 -5.417 1.00 23.07 1CSU 904 ATOM 729 N ASP 90 -5.547 22.202 -1.653 1.00 13.03 1CSU 905 ATOM 730 CA ASP 90 -4.960 22.986 -0.503 1.00 14.09 1CSU 906 ATOM 731 C ASP 90 -3.606 22.492 -0.072 1.00 14.64 1CSU 907 ATOM 732 O ASP 90 -2.649 23.244 0.196 1.00 13.70 1CSU 908 ATOM 733 CB ASP 90 -5.975 22.960 0.644 1.00 17.58 1CSU 909 ATOM 734 CG ASP 90 -7.182 23.850 0.361 1.00 18.17 1CSU 910 ATOM 735 OD1 ASP 90 -7.013 24.777 -0.455 1.00 17.17 1CSU 911 ATOM 736 OD2 ASP 90 -8.233 23.573 0.951 1.00 19.06 1CSU 912 ATOM 737 N ARG 91 -3.520 21.156 -0.023 1.00 15.75 1CSU 913 ATOM 738 CA ARG 91 -2.288 20.466 0.362 1.00 13.59 1CSU 914 ATOM 739 C ARG 91 -1.185 20.735 -0.695 1.00 13.96 1CSU 915 ATOM 740 O ARG 91 -0.054 20.991 -0.253 1.00 12.76 1CSU 916 ATOM 741 CB ARG 91 -2.524 18.994 0.553 1.00 13.48 1CSU 917 ATOM 742 CG ARG 91 -3.199 18.569 1.851 1.00 14.60 1CSU 918 ATOM 743 CD ARG 91 -2.836 17.164 2.236 1.00 16.84 1CSU 919 ATOM 744 NE ARG 91 -3.096 16.201 1.175 1.00 16.49 1CSU 920 ATOM 745 CZ ARG 91 -4.284 15.781 0.787 1.00 14.65 1CSU 921 ATOM 746 NH1 ARG 91 -5.427 16.193 1.294 1.00 17.98 1CSU 922 ATOM 747 NH2 ARG 91 -4.337 14.896 -0.206 1.00 19.04 1CSU 923 ATOM 748 N ASN 92 -1.560 20.689 -1.963 1.00 13.61 1CSU 924 ATOM 749 CA ASN 92 -0.561 20.921 -3.037 1.00 13.89 1CSU 925 ATOM 750 C ASN 92 0.030 22.321 -2.899 1.00 11.80 1CSU 926 ATOM 751 O ASN 92 1.261 22.392 -2.941 1.00 13.51 1CSU 927 ATOM 752 CB ASN 92 -1.108 20.650 -4.459 1.00 18.18 1CSU 928 ATOM 753 CG ASN 92 -1.302 19.158 -4.639 1.00 20.46 1CSU 929 ATOM 754 OD1 ASN 92 -0.728 18.402 -3.847 1.00 22.53 1CSU 930 ATOM 755 ND2 ASN 92 -2.183 18.695 -5.565 1.00 18.96 1CSU 931 ATOM 756 N ASP 93 -0.900 23.275 -2.710 1.00 10.87 1CSU 932 ATOM 757 CA ASP 93 -0.477 24.654 -2.539 1.00 12.30 1CSU 933 ATOM 758 C ASP 93 0.455 24.776 -1.292 1.00 11.73 1CSU 934 ATOM 759 O ASP 93 1.516 25.410 -1.385 1.00 11.04 1CSU 935 ATOM 760 CB ASP 93 -1.743 25.527 -2.428 1.00 16.41 1CSU 936 ATOM 761 CG ASP 93 -2.446 25.728 -3.773 1.00 14.89 1CSU 937 ATOM 762 OD1 ASP 93 -1.875 25.442 -4.824 1.00 14.01 1CSU 938 ATOM 763 OD2 ASP 93 -3.629 26.112 -3.701 1.00 16.70 1CSU 939 ATOM 764 N LEU 94 0.032 24.232 -0.175 1.00 13.59 1CSU 940 ATOM 765 CA LEU 94 0.859 24.375 1.054 1.00 13.14 1CSU 941 ATOM 766 C LEU 94 2.268 23.819 0.939 1.00 12.36 1CSU 942 ATOM 767 O LEU 94 3.250 24.489 1.373 1.00 15.45 1CSU 943 ATOM 768 CB LEU 94 0.062 23.836 2.277 1.00 16.54 1CSU 944 ATOM 769 CG LEU 94 0.775 24.110 3.611 1.00 14.41 1CSU 945 ATOM 770 CD1 LEU 94 0.840 25.572 3.900 1.00 14.88 1CSU 946 ATOM 771 CD2 LEU 94 0.063 23.341 4.728 1.00 19.26 1CSU 947 ATOM 772 N ILE 95 2.407 22.640 0.455 1.00 11.11 1CSU 948 ATOM 773 CA ILE 95 3.653 21.916 0.239 1.00 15.28 1CSU 949 ATOM 774 C ILE 95 4.570 22.602 -0.779 1.00 15.14 1CSU 950 ATOM 775 O ILE 95 5.815 22.593 -0.671 1.00 15.77 1CSU 951 ATOM 776 CB ILE 95 3.320 20.439 -0.139 1.00 15.28 1CSU 952 ATOM 777 CG1 ILE 95 2.656 19.814 1.103 1.00 15.69 1CSU 953 ATOM 778 CG2 ILE 95 4.578 19.720 -0.681 1.00 15.54 1CSU 954 ATOM 779 CD1 ILE 95 2.038 18.417 0.896 1.00 11.88 1CSU 955 ATOM 780 N THR 96 3.920 23.222 -1.753 1.00 17.01 1CSU 956 ATOM 781 CA THR 96 4.630 23.979 -2.769 1.00 16.33 1CSU 957 ATOM 782 C THR 96 5.306 25.139 -2.059 1.00 18.14 1CSU 958 ATOM 783 O THR 96 6.481 25.366 -2.407 1.00 19.41 1CSU 959 ATOM 784 CB THR 96 3.763 24.431 -4.017 1.00 17.73 1CSU 960 ATOM 785 OG1 THR 96 3.134 23.252 -4.531 1.00 19.08 1CSU 961 ATOM 786 CG2 THR 96 4.621 25.175 -5.049 1.00 16.66 1CSU 962 ATOM 787 N TYR 97 4.593 25.855 -1.192 1.00 14.95 1CSU 963 ATOM 788 CA TYR 97 5.070 26.950 -0.396 1.00 15.65 1CSU 964 ATOM 789 C TYR 97 6.209 26.446 0.526 1.00 16.13 1CSU 965 ATOM 790 O TYR 97 7.289 27.058 0.637 1.00 14.96 1CSU 966 ATOM 791 CB TYR 97 3.927 27.618 0.502 1.00 11.25 1CSU 967 ATOM 792 CG TYR 97 4.552 28.569 1.503 1.00 15.02 1CSU 968 ATOM 793 CD1 TYR 97 5.101 29.782 1.127 1.00 14.69 1CSU 969 ATOM 794 CD2 TYR 97 4.664 28.175 2.854 1.00 14.88 1CSU 970 ATOM 795 CE1 TYR 97 5.740 30.625 2.007 1.00 18.81 1CSU 971 ATOM 796 CE2 TYR 97 5.300 29.011 3.749 1.00 13.81 1CSU 972 ATOM 797 CZ TYR 97 5.852 30.218 3.338 1.00 17.93 1CSU 973 ATOM 798 OH TYR 97 6.476 31.006 4.250 1.00 15.83 1CSU 974 ATOM 799 N LEU 98 5.922 25.359 1.238 1.00 19.21 1CSU 975 ATOM 800 CA LEU 98 6.943 24.797 2.174 1.00 19.68 1CSU 976 ATOM 801 C LEU 98 8.236 24.398 1.463 1.00 21.54 1CSU 977 ATOM 802 O LEU 98 9.284 24.736 2.042 1.00 21.49 1CSU 978 ATOM 803 CB LEU 98 6.348 23.678 2.975 1.00 24.07 1CSU 979 ATOM 804 CG LEU 98 5.389 23.961 4.124 1.00 27.04 1CSU 980 ATOM 805 CD1 LEU 98 5.054 22.637 4.822 1.00 26.89 1CSU 981 ATOM 806 CD2 LEU 98 6.018 24.913 5.141 1.00 24.96 1CSU 982 ATOM 807 N LYS 99 8.154 23.669 0.364 1.00 21.14 1CSU 983 ATOM 808 CA LYS 99 9.349 23.234 -0.396 1.00 23.44 1CSU 984 ATOM 809 C LYS 99 10.230 24.419 -0.707 1.00 21.24 1CSU 985 ATOM 810 O LYS 99 11.477 24.384 -0.768 1.00 23.24 1CSU 986 ATOM 811 CB LYS 99 8.952 22.538 -1.712 1.00 28.77 1CSU 987 ATOM 812 CG LYS 99 10.001 22.547 -2.838 1.00 33.81 1CSU 988 ATOM 813 CD LYS 99 9.472 22.020 -4.142 1.00 35.26 1CSU 989 ATOM 814 CE LYS 99 9.092 23.075 -5.151 1.00 37.58 1CSU 990 ATOM 815 NZ LYS 99 7.661 23.459 -4.962 1.00 38.03 1CSU 991 ATOM 816 N LYS 100 9.577 25.530 -0.964 1.00 20.00 1CSU 992 ATOM 817 CA LYS 100 10.353 26.745 -1.286 1.00 17.76 1CSU 993 ATOM 818 C LYS 100 10.852 27.553 -0.117 1.00 19.08 1CSU 994 ATOM 819 O LYS 100 12.005 28.012 -0.268 1.00 18.30 1CSU 995 ATOM 820 CB LYS 100 9.493 27.586 -2.237 1.00 22.17 1CSU 996 ATOM 821 CG LYS 100 9.265 26.699 -3.515 1.00 24.84 1CSU 997 ATOM 822 CD LYS 100 10.421 26.988 -4.496 1.00 28.21 1CSU 998 ATOM 823 CE LYS 100 9.974 27.879 -5.625 1.00 28.66 1CSU 999 ATOM 824 NZ LYS 100 11.111 28.360 -6.458 1.00 29.91 1CSU1000 ATOM 825 N ALA 101 10.105 27.706 0.957 1.00 13.83 1CSU1001 ATOM 826 CA ALA 101 10.520 28.533 2.091 1.00 18.12 1CSU1002 ATOM 827 C ALA 101 11.360 27.802 3.122 1.00 15.90 1CSU1003 ATOM 828 O ALA 101 12.094 28.529 3.828 1.00 19.50 1CSU1004 ATOM 829 CB ALA 101 9.325 29.145 2.827 1.00 19.72 1CSU1005 ATOM 830 N THR 102 11.291 26.522 3.181 1.00 16.99 1CSU1006 ATOM 831 CA THR 102 12.122 25.764 4.166 1.00 18.85 1CSU1007 ATOM 832 C THR 102 13.494 25.376 3.620 1.00 18.17 1CSU1008 ATOM 833 O THR 102 14.277 24.749 4.327 1.00 19.08 1CSU1009 ATOM 834 CB THR 102 11.323 24.539 4.744 1.00 18.83 1CSU1010 ATOM 835 OG1 THR 102 11.191 23.510 3.684 1.00 23.66 1CSU1011 ATOM 836 CG2 THR 102 9.971 24.941 5.324 1.00 16.06 1CSU1012 ATOM 837 N GLU 103 13.818 25.717 2.399 1.00 18.68 1CSU1013 ATOM 838 CA GLU 103 15.116 25.391 1.799 1.00 18.36 1CSU1014 ATOM 839 C GLU 103 16.196 26.388 2.204 1.00 18.53 1CSU1015 ATOM 840 O GLU 103 17.318 25.853 2.441 1.00 18.63 1CSU1016 ATOM 841 CB GLU 103 15.093 25.360 0.270 1.00 22.24 1CSU1017 ATOM 842 CG GLU 103 15.000 23.975 -0.363 1.00 26.61 1CSU1018 ATOM 843 CD GLU 103 15.792 22.859 0.207 1.00 30.50 1CSU1019 ATOM 844 OE1 GLU 103 16.990 22.659 0.084 1.00 34.65 1CSU1020 ATOM 845 OE2 GLU 103 15.108 22.064 0.883 1.00 32.71 1CSU1021 ATOM 846 OXT GLU 103 15.885 27.594 2.278 1.00 15.42 1CSU1022 TER 847 GLU 103 END theseus_src/examples/d1csx__.pdb000644 000765 000765 00000206626 12153671503 020361 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1csx__ [15841] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1csx__ REMARK 99 ASTRAL SCOP-sun: 15841 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1csx REMARK 99 ASTRAL Source-PDB-REVDAT: 15-MAY-95 REMARK 99 ASTRAL Region: - REMARK 99 ASTRAL ASTRAL-SPACI: 0.42 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.42 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N THR -5 4.884 12.120 -9.151 1.00 48.50 1CSX 177 ATOM 2 CA THR -5 4.666 11.545 -7.801 1.00 48.42 1CSX 178 ATOM 3 C THR -5 3.179 11.224 -7.705 1.00 48.01 1CSX 179 ATOM 4 O THR -5 2.612 10.554 -8.603 1.00 48.46 1CSX 180 ATOM 5 CB THR -5 5.227 12.485 -6.679 1.00 49.08 1CSX 181 ATOM 6 OG1 THR -5 4.371 13.678 -6.586 1.00 47.65 1CSX 182 ATOM 7 CG2 THR -5 6.704 12.870 -6.874 1.00 49.33 1CSX 183 ATOM 8 N GLU -4 2.572 11.697 -6.658 1.00 46.70 1CSX 184 ATOM 9 CA GLU -4 1.146 11.578 -6.332 1.00 45.20 1CSX 185 ATOM 10 C GLU -4 0.803 12.915 -5.631 1.00 43.14 1CSX 186 ATOM 11 O GLU -4 -0.123 13.035 -4.843 1.00 42.85 1CSX 187 ATOM 12 CB GLU -4 0.778 10.460 -5.398 1.00 46.75 1CSX 188 ATOM 13 CG GLU -4 0.566 9.058 -5.936 1.00 49.04 1CSX 189 ATOM 14 CD GLU -4 0.564 7.945 -4.934 1.00 50.54 1CSX 190 ATOM 15 OE1 GLU -4 0.137 8.318 -3.822 1.00 51.46 1CSX 191 ATOM 16 OE2 GLU -4 0.932 6.800 -5.167 1.00 50.85 1CSX 192 ATOM 17 N PHE -3 1.662 13.841 -5.996 1.00 40.76 1CSX 193 ATOM 18 CA PHE -3 1.712 15.218 -5.560 1.00 38.68 1CSX 194 ATOM 19 C PHE -3 2.056 16.119 -6.766 1.00 37.40 1CSX 195 ATOM 20 O PHE -3 3.064 15.828 -7.453 1.00 38.98 1CSX 196 ATOM 21 CB PHE -3 2.758 15.436 -4.435 1.00 32.44 1CSX 197 ATOM 22 CG PHE -3 3.078 16.891 -4.266 1.00 29.45 1CSX 198 ATOM 23 CD1 PHE -3 2.253 17.696 -3.471 1.00 30.83 1CSX 199 ATOM 24 CD2 PHE -3 4.153 17.451 -4.925 1.00 31.04 1CSX 200 ATOM 25 CE1 PHE -3 2.531 19.055 -3.317 1.00 29.21 1CSX 201 ATOM 26 CE2 PHE -3 4.455 18.808 -4.819 1.00 31.04 1CSX 202 ATOM 27 CZ PHE -3 3.612 19.603 -3.998 1.00 31.71 1CSX 203 ATOM 28 N LYS -2 1.283 17.180 -6.910 1.00 34.44 1CSX 204 ATOM 29 CA LYS -2 1.569 18.100 -8.028 1.00 31.78 1CSX 205 ATOM 30 C LYS -2 1.597 19.530 -7.476 1.00 29.99 1CSX 206 ATOM 31 O LYS -2 0.745 19.903 -6.652 1.00 28.00 1CSX 207 ATOM 32 CB LYS -2 0.617 17.990 -9.186 1.00 31.54 1CSX 208 ATOM 33 CG LYS -2 0.391 16.622 -9.827 1.00 31.53 1CSX 209 ATOM 34 CD LYS -2 -0.475 16.748 -11.114 1.00 30.10 1CSX 210 ATOM 35 CE LYS -2 -1.700 15.876 -11.051 1.00 30.23 1CSX 211 ATOM 36 NZ LYS -2 -1.583 14.581 -11.744 1.00 29.65 1CSX 212 ATOM 37 N ALA -1 2.609 20.237 -7.970 1.00 27.89 1CSX 213 ATOM 38 CA ALA -1 2.876 21.625 -7.634 1.00 26.01 1CSX 214 ATOM 39 C ALA -1 1.522 22.366 -7.716 1.00 25.11 1CSX 215 ATOM 40 O ALA -1 0.701 22.004 -8.559 1.00 25.05 1CSX 216 ATOM 41 CB ALA -1 3.871 22.343 -8.504 1.00 26.43 1CSX 217 ATOM 42 N GLY 1 1.452 23.309 -6.802 1.00 23.91 1CSX 218 ATOM 43 CA GLY 1 0.255 24.137 -6.636 1.00 22.72 1CSX 219 ATOM 44 C GLY 1 0.716 25.590 -6.565 1.00 21.11 1CSX 220 ATOM 45 O GLY 1 1.763 25.899 -7.171 1.00 21.60 1CSX 221 ATOM 46 N SER 2 -0.055 26.389 -5.820 1.00 18.55 1CSX 222 ATOM 47 CA SER 2 0.261 27.810 -5.715 1.00 13.41 1CSX 223 ATOM 48 C SER 2 1.213 28.110 -4.573 1.00 14.80 1CSX 224 ATOM 49 O SER 2 0.861 27.822 -3.390 1.00 10.43 1CSX 225 ATOM 50 CB SER 2 -1.006 28.642 -5.555 1.00 11.51 1CSX 226 ATOM 51 OG SER 2 -0.614 30.011 -5.435 1.00 5.49 1CSX 227 ATOM 52 N ALA 3 2.376 28.687 -4.921 1.00 12.31 1CSX 228 ATOM 53 CA ALA 3 3.255 29.032 -3.745 1.00 10.57 1CSX 229 ATOM 54 C ALA 3 2.619 30.195 -2.986 1.00 10.68 1CSX 230 ATOM 55 O ALA 3 2.735 30.277 -1.710 1.00 9.83 1CSX 231 ATOM 56 CB ALA 3 4.690 29.281 -4.134 1.00 9.77 1CSX 232 ATOM 57 N LYS 4 1.993 31.137 -3.664 1.00 9.95 1CSX 233 ATOM 58 CA LYS 4 1.365 32.258 -2.970 1.00 10.05 1CSX 234 ATOM 59 C LYS 4 0.171 31.677 -2.165 1.00 12.06 1CSX 235 ATOM 60 O LYS 4 -0.009 31.992 -0.949 1.00 10.76 1CSX 236 ATOM 61 CB LYS 4 0.833 33.375 -3.849 1.00 15.04 1CSX 237 ATOM 62 CG LYS 4 1.858 33.928 -4.840 1.00 16.10 1CSX 238 ATOM 63 CD LYS 4 1.671 35.453 -5.015 1.00 18.47 1CSX 239 ATOM 64 CE LYS 4 2.804 35.961 -5.891 1.00 19.65 1CSX 240 ATOM 65 NZ LYS 4 2.338 35.972 -7.320 1.00 22.50 1CSX 241 ATOM 66 N LYS 5 -0.589 30.820 -2.845 1.00 10.09 1CSX 242 ATOM 67 CA LYS 5 -1.776 30.237 -2.113 1.00 11.93 1CSX 243 ATOM 68 C LYS 5 -1.296 29.577 -0.818 1.00 11.08 1CSX 244 ATOM 69 O LYS 5 -1.871 29.883 0.223 1.00 11.22 1CSX 245 ATOM 70 CB LYS 5 -2.588 29.308 -2.966 1.00 18.00 1CSX 246 ATOM 71 CG LYS 5 -4.104 29.384 -2.762 1.00 25.43 1CSX 247 ATOM 72 CD LYS 5 -4.741 30.323 -3.778 1.00 26.94 1CSX 248 ATOM 73 CE LYS 5 -6.229 30.499 -3.674 1.00 26.74 1CSX 249 ATOM 74 NZ LYS 5 -6.776 30.081 -2.363 1.00 29.37 1CSX 250 ATOM 75 N GLY 6 -0.254 28.764 -0.911 1.00 10.36 1CSX 251 ATOM 76 CA GLY 6 0.329 28.036 0.206 1.00 9.81 1CSX 252 ATOM 77 C GLY 6 0.820 28.918 1.328 1.00 8.97 1CSX 253 ATOM 78 O GLY 6 0.564 28.577 2.506 1.00 10.09 1CSX 254 ATOM 79 N ALA 7 1.506 30.005 0.998 1.00 5.30 1CSX 255 ATOM 80 CA ALA 7 2.007 30.931 2.040 1.00 5.48 1CSX 256 ATOM 81 C ALA 7 0.877 31.333 3.005 1.00 4.00 1CSX 257 ATOM 82 O ALA 7 1.124 31.377 4.211 1.00 4.09 1CSX 258 ATOM 83 CB ALA 7 2.527 32.210 1.427 1.00 4.00 1CSX 259 ATOM 84 N THR 8 -0.244 31.614 2.391 1.00 5.33 1CSX 260 ATOM 85 CA THR 8 -1.403 32.109 3.180 1.00 4.97 1CSX 261 ATOM 86 C THR 8 -2.112 30.986 3.899 1.00 4.31 1CSX 262 ATOM 87 O THR 8 -2.639 31.243 4.999 1.00 4.00 1CSX 263 ATOM 88 CB THR 8 -2.327 33.116 2.472 1.00 9.99 1CSX 264 ATOM 89 OG1 THR 8 -3.192 32.348 1.547 1.00 8.42 1CSX 265 ATOM 90 CG2 THR 8 -1.633 34.290 1.750 1.00 10.68 1CSX 266 ATOM 91 N LEU 9 -2.098 29.811 3.308 1.00 4.00 1CSX 267 ATOM 92 CA LEU 9 -2.719 28.657 4.005 1.00 4.78 1CSX 268 ATOM 93 C LEU 9 -1.859 28.586 5.302 1.00 4.32 1CSX 269 ATOM 94 O LEU 9 -2.384 28.550 6.417 1.00 6.89 1CSX 270 ATOM 95 CB LEU 9 -2.579 27.437 3.107 1.00 8.95 1CSX 271 ATOM 96 CG LEU 9 -3.685 26.514 2.708 1.00 16.70 1CSX 272 ATOM 97 CD1 LEU 9 -3.594 26.158 1.197 1.00 18.64 1CSX 273 ATOM 98 CD2 LEU 9 -3.639 25.168 3.445 1.00 16.54 1CSX 274 ATOM 99 N PHE 10 -0.526 28.671 5.056 1.00 4.00 1CSX 275 ATOM 100 CA PHE 10 0.413 28.582 6.226 1.00 4.00 1CSX 276 ATOM 101 C PHE 10 0.176 29.638 7.280 1.00 4.00 1CSX 277 ATOM 102 O PHE 10 0.163 29.324 8.492 1.00 4.00 1CSX 278 ATOM 103 CB PHE 10 1.875 28.525 5.773 1.00 4.39 1CSX 279 ATOM 104 CG PHE 10 2.854 28.228 6.924 1.00 7.18 1CSX 280 ATOM 105 CD1 PHE 10 3.322 29.221 7.739 1.00 8.92 1CSX 281 ATOM 106 CD2 PHE 10 3.288 26.924 7.146 1.00 7.49 1CSX 282 ATOM 107 CE1 PHE 10 4.281 28.929 8.745 1.00 9.56 1CSX 283 ATOM 108 CE2 PHE 10 4.198 26.592 8.151 1.00 5.03 1CSX 284 ATOM 109 CZ PHE 10 4.719 27.623 8.972 1.00 4.64 1CSX 285 ATOM 110 N LYS 11 0.011 30.895 6.892 1.00 4.00 1CSX 286 ATOM 111 CA LYS 11 -0.167 31.997 7.818 1.00 4.00 1CSX 287 ATOM 112 C LYS 11 -1.420 31.724 8.673 1.00 4.81 1CSX 288 ATOM 113 O LYS 11 -1.309 31.760 9.941 1.00 7.89 1CSX 289 ATOM 114 CB LYS 11 -0.147 33.417 7.282 1.00 5.86 1CSX 290 ATOM 115 CG LYS 11 1.153 33.671 6.439 1.00 13.87 1CSX 291 ATOM 116 CD LYS 11 0.880 34.765 5.369 1.00 16.96 1CSX 292 ATOM 117 CE LYS 11 2.181 35.435 4.939 1.00 17.26 1CSX 293 ATOM 118 NZ LYS 11 1.940 36.567 3.972 1.00 16.91 1CSX 294 ATOM 119 N THR 12 -2.496 31.396 8.071 1.00 4.00 1CSX 295 ATOM 120 CA THR 12 -3.760 31.076 8.769 1.00 4.00 1CSX 296 ATOM 121 C THR 12 -3.795 29.678 9.334 1.00 4.30 1CSX 297 ATOM 122 O THR 12 -4.619 29.506 10.288 1.00 6.46 1CSX 298 ATOM 123 CB THR 12 -4.957 31.396 7.760 1.00 6.42 1CSX 299 ATOM 124 OG1 THR 12 -4.737 30.577 6.522 1.00 10.51 1CSX 300 ATOM 125 CG2 THR 12 -5.096 32.835 7.259 1.00 5.08 1CSX 301 ATOM 126 N ARG 13 -3.062 28.652 8.912 1.00 4.00 1CSX 302 ATOM 127 CA ARG 13 -3.207 27.306 9.546 1.00 4.00 1CSX 303 ATOM 128 C ARG 13 -1.982 26.713 10.171 1.00 4.00 1CSX 304 ATOM 129 O ARG 13 -2.154 25.716 10.933 1.00 4.16 1CSX 305 ATOM 130 CB ARG 13 -3.683 26.233 8.506 1.00 7.86 1CSX 306 ATOM 131 CG ARG 13 -5.031 26.476 7.915 1.00 15.71 1CSX 307 ATOM 132 CD ARG 13 -6.115 26.826 8.883 1.00 22.41 1CSX 308 ATOM 133 NE ARG 13 -6.950 25.762 9.298 1.00 29.69 1CSX 309 ATOM 134 CZ ARG 13 -7.356 24.576 8.908 1.00 33.29 1CSX 310 ATOM 135 NH1 ARG 13 -7.013 23.923 7.793 1.00 33.35 1CSX 311 ATOM 136 NH2 ARG 13 -8.228 23.921 9.715 1.00 34.47 1CSX 312 ATOM 137 N CYS 14 -0.804 27.268 9.970 1.00 4.00 1CSX 313 ATOM 138 CA CYS 14 0.392 26.686 10.579 1.00 4.00 1CSX 314 ATOM 139 C CYS 14 1.254 27.638 11.418 1.00 4.00 1CSX 315 ATOM 140 O CYS 14 1.917 26.998 12.243 1.00 4.00 1CSX 316 ATOM 141 CB CYS 14 1.296 26.099 9.537 1.00 4.00 1CSX 317 ATOM 142 SG CYS 14 0.574 25.114 8.216 1.00 4.58 1 1CSX 318 ATOM 143 N LEU 15 1.271 28.915 11.241 1.00 4.00 1CSX 319 ATOM 144 CA LEU 15 2.125 29.893 11.969 1.00 4.00 1CSX 320 ATOM 145 C LEU 15 1.909 29.974 13.508 1.00 4.00 1CSX 321 ATOM 146 O LEU 15 2.829 30.250 14.266 1.00 4.00 1CSX 322 ATOM 147 CB LEU 15 1.864 31.244 11.263 1.00 4.00 1CSX 323 ATOM 148 CG LEU 15 2.599 32.489 11.664 1.00 4.00 1CSX 324 ATOM 149 CD1 LEU 15 4.036 32.411 11.109 1.00 4.02 1CSX 325 ATOM 150 CD2 LEU 15 1.863 33.735 11.232 1.00 4.00 1CSX 326 ATOM 151 N GLN 16 0.645 29.715 13.888 1.00 4.00 1CSX 327 ATOM 152 CA GLN 16 0.269 29.708 15.315 1.00 5.58 1CSX 328 ATOM 153 C GLN 16 1.295 28.861 16.054 1.00 6.74 1CSX 329 ATOM 154 O GLN 16 1.612 29.226 17.251 1.00 10.67 1CSX 330 ATOM 155 CB GLN 16 -1.143 29.217 15.522 1.00 9.46 1CSX 331 ATOM 156 CG GLN 16 -1.615 29.015 16.979 1.00 12.34 1CSX 332 ATOM 157 CD GLN 16 -2.798 28.068 17.037 1.00 14.19 1CSX 333 ATOM 158 OE1 GLN 16 -3.356 27.649 15.987 1.00 7.84 1CSX 334 ATOM 159 NE2 GLN 16 -3.192 27.675 18.261 1.00 13.36 1CSX 335 ATOM 160 N CYS 17 1.775 27.824 15.366 1.00 4.61 1CSX 336 ATOM 161 CA CYS 17 2.719 26.929 16.019 1.00 4.00 1CSX 337 ATOM 162 C CYS 17 4.041 26.750 15.351 1.00 4.62 1CSX 338 ATOM 163 O CYS 17 4.890 26.073 15.993 1.00 4.00 1CSX 339 ATOM 164 CB CYS 17 2.055 25.505 16.186 1.00 4.00 1CSX 340 ATOM 165 SG CYS 17 0.391 25.618 17.023 1.00 4.00 1 1CSX 341 ATOM 166 N HIS 18 4.215 27.282 14.129 1.00 4.90 3 1CSX 342 ATOM 167 CA HIS 18 5.550 27.025 13.495 1.00 5.63 3 1CSX 343 ATOM 168 C HIS 18 6.059 28.251 12.728 1.00 7.24 3 1CSX 344 ATOM 169 O HIS 18 5.265 29.110 12.338 1.00 7.47 3 1CSX 345 ATOM 170 CB HIS 18 5.464 25.901 12.462 1.00 7.32 3 1CSX 346 ATOM 171 CG HIS 18 5.101 24.501 12.804 1.00 4.00 3 1CSX 347 ATOM 172 ND1 HIS 18 6.037 23.551 13.222 1.00 5.19 3 1CSX 348 ATOM 173 CD2 HIS 18 3.922 23.862 12.740 1.00 4.00 3 1CSX 349 ATOM 174 CE1 HIS 18 5.390 22.389 13.389 1.00 4.62 3 1CSX 350 ATOM 175 NE2 HIS 18 4.090 22.563 13.133 1.00 4.00 3 1CSX 351 ATOM 176 N THR 19 7.342 28.212 12.490 1.00 8.12 1CSX 352 ATOM 177 CA THR 19 8.208 29.153 11.766 1.00 6.55 1CSX 353 ATOM 178 C THR 19 8.851 28.288 10.652 1.00 6.89 1CSX 354 ATOM 179 O THR 19 8.918 27.084 10.871 1.00 6.30 1CSX 355 ATOM 180 CB THR 19 9.276 29.851 12.661 1.00 8.63 1CSX 356 ATOM 181 OG1 THR 19 10.106 28.773 13.269 1.00 8.32 1CSX 357 ATOM 182 CG2 THR 19 8.760 30.733 13.832 1.00 5.78 1CSX 358 ATOM 183 N VAL 20 9.273 28.938 9.582 1.00 5.84 1CSX 359 ATOM 184 CA VAL 20 9.855 28.233 8.431 1.00 6.97 1CSX 360 ATOM 185 C VAL 20 11.295 28.582 8.077 1.00 6.10 1CSX 361 ATOM 186 O VAL 20 12.077 27.844 7.437 1.00 4.65 1CSX 362 ATOM 187 CB VAL 20 8.862 28.491 7.231 1.00 7.12 1CSX 363 ATOM 188 CG1 VAL 20 7.528 27.803 7.328 1.00 4.00 1CSX 364 ATOM 189 CG2 VAL 20 8.649 29.998 7.011 1.00 4.00 1CSX 365 ATOM 190 N GLU 21 11.720 29.726 8.565 1.00 6.84 1CSX 366 ATOM 191 CA GLU 21 13.021 30.287 8.212 1.00 7.86 1CSX 367 ATOM 192 C GLU 21 14.207 29.729 8.947 1.00 8.28 1CSX 368 ATOM 193 O GLU 21 14.098 29.186 10.056 1.00 8.58 1CSX 369 ATOM 194 CB GLU 21 12.956 31.813 8.379 1.00 8.19 1CSX 370 ATOM 195 CG GLU 21 12.336 32.316 9.703 1.00 18.06 1CSX 371 ATOM 196 CD GLU 21 10.816 32.161 9.689 1.00 19.84 1CSX 372 ATOM 197 OE1 GLU 21 10.239 32.132 8.600 1.00 19.24 1CSX 373 ATOM 198 OE2 GLU 21 10.351 32.048 10.831 1.00 22.87 1CSX 374 ATOM 199 N LYS 22 15.342 29.816 8.242 1.00 8.75 1CSX 375 ATOM 200 CA LYS 22 16.619 29.302 8.851 1.00 8.21 1CSX 376 ATOM 201 C LYS 22 16.855 30.186 10.044 1.00 7.56 1CSX 377 ATOM 202 O LYS 22 16.774 31.400 9.868 1.00 5.74 1CSX 378 ATOM 203 CB LYS 22 17.708 29.355 7.771 1.00 13.40 1CSX 379 ATOM 204 CG LYS 22 19.121 29.227 8.272 1.00 16.24 1CSX 380 ATOM 205 CD LYS 22 20.152 28.628 7.330 1.00 19.07 1CSX 381 ATOM 206 CE LYS 22 21.399 28.193 8.106 1.00 22.66 1CSX 382 ATOM 207 NZ LYS 22 20.992 27.144 9.126 1.00 23.68 1CSX 383 ATOM 208 N GLY 23 17.087 29.614 11.258 1.00 6.29 1CSX 384 ATOM 209 CA GLY 23 17.329 30.540 12.386 1.00 7.59 1CSX 385 ATOM 210 C GLY 23 16.079 31.090 13.044 1.00 6.15 1CSX 386 ATOM 211 O GLY 23 16.115 31.997 13.927 1.00 8.99 1CSX 387 ATOM 212 N GLY 24 14.960 30.512 12.675 1.00 7.42 1CSX 388 ATOM 213 CA GLY 24 13.662 30.953 13.296 1.00 4.07 1CSX 389 ATOM 214 C GLY 24 13.549 30.020 14.518 1.00 5.03 1CSX 390 ATOM 215 O GLY 24 14.124 28.897 14.540 1.00 4.63 1CSX 391 ATOM 216 N PRO 25 12.716 30.452 15.449 1.00 4.00 1CSX 392 ATOM 217 CA PRO 25 12.518 29.658 16.637 1.00 5.92 1CSX 393 ATOM 218 C PRO 25 11.449 28.596 16.626 1.00 5.38 1CSX 394 ATOM 219 O PRO 25 10.474 28.572 15.899 1.00 4.00 1CSX 395 ATOM 220 CB PRO 25 12.258 30.738 17.774 1.00 5.61 1CSX 396 ATOM 221 CG PRO 25 11.813 31.945 16.992 1.00 6.04 1CSX 397 ATOM 222 CD PRO 25 12.070 31.753 15.503 1.00 4.01 1CSX 398 ATOM 223 N HIS 26 11.694 27.688 17.615 1.00 7.14 1CSX 399 ATOM 224 CA HIS 26 10.750 26.589 17.875 1.00 6.05 1CSX 400 ATOM 225 C HIS 26 9.596 27.276 18.631 1.00 6.31 1CSX 401 ATOM 226 O HIS 26 9.986 28.192 19.387 1.00 8.14 1CSX 402 ATOM 227 CB HIS 26 11.340 25.479 18.779 1.00 12.82 1CSX 403 ATOM 228 CG HIS 26 12.396 24.614 18.140 1.00 16.05 1CSX 404 ATOM 229 ND1 HIS 26 12.425 24.323 16.775 1.00 14.86 1CSX 405 ATOM 230 CD2 HIS 26 13.442 23.964 18.710 1.00 16.29 1CSX 406 ATOM 231 CE1 HIS 26 13.466 23.544 16.534 1.00 17.90 1CSX 407 ATOM 232 NE2 HIS 26 14.116 23.320 17.681 1.00 13.32 1CSX 408 ATOM 233 N LYS 27 8.342 26.933 18.441 1.00 4.00 1CSX 409 ATOM 234 CA LYS 27 7.258 27.587 19.234 1.00 4.83 1CSX 410 ATOM 235 C LYS 27 6.507 26.418 19.843 1.00 5.72 1CSX 411 ATOM 236 O LYS 27 7.321 25.652 20.481 1.00 6.85 1CSX 412 ATOM 237 CB LYS 27 6.432 28.506 18.435 1.00 4.43 1CSX 413 ATOM 238 CG LYS 27 7.210 29.683 17.813 1.00 10.95 1CSX 414 ATOM 239 CD LYS 27 6.180 30.658 17.214 1.00 10.51 1CSX 415 ATOM 240 CE LYS 27 5.651 30.125 15.862 1.00 8.36 1CSX 416 ATOM 241 NZ LYS 27 5.041 31.332 15.209 1.00 7.31 1CSX 417 ATOM 242 N VAL 28 5.215 26.253 19.643 1.00 4.00 1CSX 418 ATOM 243 CA VAL 28 4.516 25.045 20.151 1.00 4.00 1CSX 419 ATOM 244 C VAL 28 5.126 23.830 19.433 1.00 5.06 1CSX 420 ATOM 245 O VAL 28 5.458 22.761 19.938 1.00 4.00 1CSX 421 ATOM 246 CB VAL 28 3.002 25.203 19.853 1.00 4.00 1CSX 422 ATOM 247 CG1 VAL 28 2.227 23.911 19.930 1.00 4.00 1CSX 423 ATOM 248 CG2 VAL 28 2.418 26.301 20.734 1.00 4.00 1CSX 424 ATOM 249 N GLY 29 5.238 24.073 18.089 1.00 4.00 1CSX 425 ATOM 250 CA GLY 29 5.901 23.057 17.234 1.00 4.00 1CSX 426 ATOM 251 C GLY 29 7.331 23.560 16.864 1.00 4.00 1CSX 427 ATOM 252 O GLY 29 7.825 24.694 17.089 1.00 4.00 1CSX 428 ATOM 253 N PRO 30 8.070 22.639 16.258 1.00 4.00 1CSX 429 ATOM 254 CA PRO 30 9.437 22.903 15.844 1.00 4.00 1CSX 430 ATOM 255 C PRO 30 9.508 23.878 14.670 1.00 4.00 1CSX 431 ATOM 256 O PRO 30 8.507 23.954 13.903 1.00 4.00 1CSX 432 ATOM 257 CB PRO 30 9.983 21.545 15.479 1.00 4.00 1CSX 433 ATOM 258 CG PRO 30 8.861 20.597 15.351 1.00 4.00 1CSX 434 ATOM 259 CD PRO 30 7.614 21.235 15.947 1.00 4.00 1CSX 435 ATOM 260 N ASN 31 10.649 24.536 14.549 1.00 4.00 1CSX 436 ATOM 261 CA ASN 31 10.881 25.443 13.371 1.00 4.00 1CSX 437 ATOM 262 C ASN 31 11.064 24.421 12.207 1.00 5.00 1CSX 438 ATOM 263 O ASN 31 11.819 23.479 12.413 1.00 7.09 1CSX 439 ATOM 264 CB ASN 31 12.006 26.465 13.493 1.00 4.00 1CSX 440 ATOM 265 CG ASN 31 12.645 26.940 12.199 1.00 5.11 1CSX 441 ATOM 266 OD1 ASN 31 13.619 26.261 11.693 1.00 10.75 1CSX 442 ATOM 267 ND2 ASN 31 12.153 28.027 11.585 1.00 4.00 1CSX 443 ATOM 268 N LEU 32 10.406 24.638 11.041 1.00 4.00 1CSX 444 ATOM 269 CA LEU 32 10.502 23.690 9.965 1.00 4.00 1CSX 445 ATOM 270 C LEU 32 11.612 23.848 8.953 1.00 5.19 1CSX 446 ATOM 271 O LEU 32 11.581 23.089 7.884 1.00 5.49 1CSX 447 ATOM 272 CB LEU 32 9.080 23.662 9.302 1.00 4.25 1CSX 448 ATOM 273 CG LEU 32 7.881 23.197 10.091 1.00 4.00 1CSX 449 ATOM 274 CD1 LEU 32 6.637 23.244 9.251 1.00 4.00 1CSX 450 ATOM 275 CD2 LEU 32 8.095 21.762 10.601 1.00 4.00 1CSX 451 ATOM 276 N HIS 33 12.554 24.768 9.185 1.00 6.73 1CSX 452 ATOM 277 CA HIS 33 13.626 24.939 8.137 1.00 9.67 1CSX 453 ATOM 278 C HIS 33 14.301 23.601 7.900 1.00 10.62 1CSX 454 ATOM 279 O HIS 33 14.578 22.879 8.867 1.00 10.84 1CSX 455 ATOM 280 CB HIS 33 14.649 26.048 8.357 1.00 12.62 1CSX 456 ATOM 281 CG HIS 33 15.316 26.512 7.095 1.00 18.21 1CSX 457 ATOM 282 ND1 HIS 33 14.757 27.426 6.218 1.00 19.19 1CSX 458 ATOM 283 CD2 HIS 33 16.542 26.182 6.567 1.00 16.59 1CSX 459 ATOM 284 CE1 HIS 33 15.605 27.631 5.199 1.00 15.06 1CSX 460 ATOM 285 NE2 HIS 33 16.650 26.879 5.384 1.00 12.78 1CSX 461 ATOM 286 N GLY 34 14.592 23.329 6.648 1.00 10.76 1CSX 462 ATOM 287 CA GLY 34 15.191 22.216 6.039 1.00 11.25 1CSX 463 ATOM 288 C GLY 34 14.530 20.870 6.262 1.00 11.87 1CSX 464 ATOM 289 O GLY 34 15.199 19.841 6.048 1.00 12.28 1CSX 465 ATOM 290 N ILE 35 13.279 20.839 6.637 1.00 12.71 1CSX 466 ATOM 291 CA ILE 35 12.543 19.567 6.861 1.00 12.81 1CSX 467 ATOM 292 C ILE 35 12.514 18.612 5.689 1.00 14.73 1CSX 468 ATOM 293 O ILE 35 12.323 17.379 5.955 1.00 15.49 1CSX 469 ATOM 294 CB ILE 35 11.118 19.909 7.420 1.00 11.35 1CSX 470 ATOM 295 CG1 ILE 35 10.328 18.660 7.895 1.00 12.08 1CSX 471 ATOM 296 CG2 ILE 35 10.268 20.723 6.383 1.00 14.35 1CSX 472 ATOM 297 CD1 ILE 35 10.523 18.206 9.397 1.00 7.08 1CSX 473 ATOM 298 N PHE 36 12.700 18.977 4.422 1.00 16.94 1CSX 474 ATOM 299 CA PHE 36 12.616 17.927 3.341 1.00 18.72 1CSX 475 ATOM 300 C PHE 36 13.841 17.050 3.301 1.00 19.41 1CSX 476 ATOM 301 O PHE 36 14.976 17.539 3.461 1.00 20.82 1CSX 477 ATOM 302 CB PHE 36 12.164 18.499 1.989 1.00 21.65 1CSX 478 ATOM 303 CG PHE 36 10.739 19.005 2.076 1.00 22.17 1CSX 479 ATOM 304 CD1 PHE 36 9.685 18.109 1.932 1.00 21.71 1CSX 480 ATOM 305 CD2 PHE 36 10.502 20.343 2.405 1.00 22.63 1CSX 481 ATOM 306 CE1 PHE 36 8.373 18.547 2.034 1.00 23.00 1CSX 482 ATOM 307 CE2 PHE 36 9.179 20.808 2.530 1.00 23.35 1CSX 483 ATOM 308 CZ PHE 36 8.111 19.892 2.332 1.00 22.22 1CSX 484 ATOM 309 N GLY 37 13.618 15.738 3.132 1.00 19.90 1CSX 485 ATOM 310 CA GLY 37 14.816 14.837 3.112 1.00 20.62 1CSX 486 ATOM 311 C GLY 37 15.251 14.543 4.559 1.00 21.46 1CSX 487 ATOM 312 O GLY 37 15.950 13.554 4.802 1.00 21.18 1CSX 488 ATOM 313 N ARG 38 14.809 15.379 5.472 1.00 21.79 1CSX 489 ATOM 314 CA ARG 38 15.086 15.189 6.922 1.00 21.85 1CSX 490 ATOM 315 C ARG 38 14.124 14.109 7.446 1.00 20.10 1CSX 491 ATOM 316 O ARG 38 13.056 13.873 6.851 1.00 19.81 1CSX 492 ATOM 317 CB ARG 38 14.935 16.518 7.686 1.00 24.86 1CSX 493 ATOM 318 CG ARG 38 15.143 16.543 9.160 1.00 26.12 1CSX 494 ATOM 319 CD ARG 38 15.521 17.811 9.825 1.00 26.67 1CSX 495 ATOM 320 NE ARG 38 14.427 18.680 10.220 1.00 24.08 1CSX 496 ATOM 321 CZ ARG 38 14.423 20.007 10.142 1.00 24.08 1CSX 497 ATOM 322 NH1 ARG 38 15.523 20.640 9.696 1.00 24.11 1CSX 498 ATOM 323 NH2 ARG 38 13.393 20.789 10.494 1.00 22.38 1CSX 499 ATOM 324 N HIS 39 14.509 13.432 8.537 1.00 17.74 1CSX 500 ATOM 325 CA HIS 39 13.594 12.434 9.117 1.00 16.50 1CSX 501 ATOM 326 C HIS 39 12.856 13.187 10.256 1.00 15.96 1CSX 502 ATOM 327 O HIS 39 13.372 14.220 10.701 1.00 15.63 1CSX 503 ATOM 328 CB HIS 39 14.219 11.168 9.660 1.00 18.52 1CSX 504 ATOM 329 CG HIS 39 14.811 10.195 8.711 1.00 14.05 1CSX 505 ATOM 330 ND1 HIS 39 16.127 10.198 8.331 1.00 15.48 1CSX 506 ATOM 331 CD2 HIS 39 14.228 9.133 8.070 1.00 15.87 1CSX 507 ATOM 332 CE1 HIS 39 16.334 9.186 7.476 1.00 12.89 1CSX 508 ATOM 333 NE2 HIS 39 15.198 8.512 7.334 1.00 10.03 1CSX 509 ATOM 334 N SER 40 11.723 12.716 10.690 1.00 14.28 1CSX 510 ATOM 335 CA SER 40 10.959 13.298 11.770 1.00 14.16 1CSX 511 ATOM 336 C SER 40 11.663 13.071 13.140 1.00 13.80 1CSX 512 ATOM 337 O SER 40 12.307 12.046 13.424 1.00 13.15 1CSX 513 ATOM 338 CB SER 40 9.531 12.760 11.791 1.00 12.96 1CSX 514 ATOM 339 OG SER 40 9.537 11.440 12.301 1.00 17.60 1CSX 515 ATOM 340 N GLY 41 11.536 14.086 13.976 1.00 14.72 1CSX 516 ATOM 341 CA GLY 41 12.077 14.194 15.317 1.00 15.08 1CSX 517 ATOM 342 C GLY 41 13.529 14.572 15.428 1.00 15.26 1CSX 518 ATOM 343 O GLY 41 14.148 14.269 16.502 1.00 16.46 1CSX 519 ATOM 344 N GLN 42 14.124 15.278 14.492 1.00 16.36 1CSX 520 ATOM 345 CA GLN 42 15.562 15.630 14.514 1.00 14.03 1CSX 521 ATOM 346 C GLN 42 15.958 17.086 14.621 1.00 13.64 1CSX 522 ATOM 347 O GLN 42 17.192 17.370 14.572 1.00 12.49 1CSX 523 ATOM 348 CB GLN 42 16.312 14.963 13.372 1.00 15.25 1CSX 524 ATOM 349 CG GLN 42 16.001 13.522 13.142 1.00 19.45 1CSX 525 ATOM 350 CD GLN 42 16.714 12.442 13.859 1.00 22.69 1CSX 526 ATOM 351 OE1 GLN 42 16.184 11.313 14.027 1.00 26.09 1CSX 527 ATOM 352 NE2 GLN 42 17.949 12.682 14.284 1.00 22.13 1CSX 528 ATOM 353 N ALA 43 15.018 18.019 14.759 1.00 12.55 1CSX 529 ATOM 354 CA ALA 43 15.484 19.441 14.947 1.00 10.40 1CSX 530 ATOM 355 C ALA 43 16.048 19.458 16.364 1.00 9.94 1CSX 531 ATOM 356 O ALA 43 15.384 18.805 17.222 1.00 9.59 1CSX 532 ATOM 357 CB ALA 43 14.402 20.483 14.828 1.00 9.95 1CSX 533 ATOM 358 N GLU 44 17.172 20.131 16.637 1.00 10.25 1CSX 534 ATOM 359 CA GLU 44 17.566 20.057 18.078 1.00 11.51 1CSX 535 ATOM 360 C GLU 44 17.006 21.246 18.850 1.00 10.03 1CSX 536 ATOM 361 O GLU 44 16.712 22.361 18.333 1.00 8.39 1CSX 537 ATOM 362 CB GLU 44 19.061 20.013 18.344 1.00 19.25 1CSX 538 ATOM 363 CG GLU 44 19.890 20.878 17.387 1.00 26.53 1CSX 539 ATOM 364 CD GLU 44 21.367 20.795 17.731 1.00 31.90 1CSX 540 ATOM 365 OE1 GLU 44 21.739 20.715 18.894 1.00 30.21 1CSX 541 ATOM 366 OE2 GLU 44 22.021 20.828 16.642 1.00 35.28 1CSX 542 ATOM 367 N GLY 45 16.903 20.976 20.143 1.00 6.96 1CSX 543 ATOM 368 CA GLY 45 16.368 21.923 21.105 1.00 7.23 1CSX 544 ATOM 369 C GLY 45 14.867 21.803 21.276 1.00 7.91 1CSX 545 ATOM 370 O GLY 45 14.259 22.652 22.025 1.00 5.31 1CSX 546 ATOM 371 N TYR 46 14.277 20.846 20.541 1.00 8.63 1CSX 547 ATOM 372 CA TYR 46 12.826 20.596 20.594 1.00 8.03 1CSX 548 ATOM 373 C TYR 46 12.439 19.187 21.083 1.00 7.94 1CSX 549 ATOM 374 O TYR 46 12.858 18.128 20.602 1.00 10.52 1CSX 550 ATOM 375 CB TYR 46 12.147 20.878 19.225 1.00 6.47 1CSX 551 ATOM 376 CG TYR 46 10.621 20.845 19.337 1.00 7.75 1CSX 552 ATOM 377 CD1 TYR 46 9.943 19.611 19.141 1.00 7.63 1CSX 553 ATOM 378 CD2 TYR 46 9.872 21.991 19.579 1.00 4.00 1CSX 554 ATOM 379 CE1 TYR 46 8.550 19.560 19.252 1.00 4.80 1CSX 555 ATOM 380 CE2 TYR 46 8.492 21.924 19.693 1.00 4.00 1CSX 556 ATOM 381 CZ TYR 46 7.827 20.703 19.561 1.00 4.00 1CSX 557 ATOM 382 OH TYR 46 6.450 20.595 19.684 1.00 4.00 1CSX 558 ATOM 383 N SER 47 11.532 19.158 22.049 1.00 7.59 1CSX 559 ATOM 384 CA SER 47 10.964 18.010 22.693 1.00 5.93 1CSX 560 ATOM 385 C SER 47 9.808 17.355 21.953 1.00 7.71 1CSX 561 ATOM 386 O SER 47 8.616 17.607 22.177 1.00 4.19 1CSX 562 ATOM 387 CB SER 47 10.497 18.379 24.148 1.00 9.39 1CSX 563 ATOM 388 OG SER 47 9.792 17.170 24.561 1.00 5.63 1CSX 564 ATOM 389 N TYR 48 10.161 16.450 21.018 1.00 6.85 1CSX 565 ATOM 390 CA TYR 48 9.040 15.762 20.268 1.00 7.41 1CSX 566 ATOM 391 C TYR 48 8.446 14.644 21.141 1.00 10.18 1CSX 567 ATOM 392 O TYR 48 9.004 14.324 22.184 1.00 8.48 1CSX 568 ATOM 393 CB TYR 48 9.682 15.156 19.063 1.00 6.67 1CSX 569 ATOM 394 CG TYR 48 10.389 15.923 18.036 1.00 4.00 1CSX 570 ATOM 395 CD1 TYR 48 11.735 16.261 18.103 1.00 7.10 1CSX 571 ATOM 396 CD2 TYR 48 9.682 16.181 16.829 1.00 5.70 1CSX 572 ATOM 397 CE1 TYR 48 12.374 16.934 17.033 1.00 10.32 1CSX 573 ATOM 398 CE2 TYR 48 10.275 16.847 15.770 1.00 8.96 1CSX 574 ATOM 399 CZ TYR 48 11.618 17.215 15.878 1.00 10.13 1CSX 575 ATOM 400 OH TYR 48 12.244 17.856 14.853 1.00 15.98 1CSX 576 ATOM 401 N THR 49 7.355 14.024 20.724 1.00 9.85 1CSX 577 ATOM 402 CA THR 49 6.752 12.924 21.525 1.00 12.15 1CSX 578 ATOM 403 C THR 49 7.528 11.641 21.208 1.00 12.81 1CSX 579 ATOM 404 O THR 49 8.386 11.716 20.316 1.00 11.63 1CSX 580 ATOM 405 CB THR 49 5.238 12.807 21.096 1.00 10.26 1CSX 581 ATOM 406 OG1 THR 49 5.377 12.585 19.656 1.00 4.00 1CSX 582 ATOM 407 CG2 THR 49 4.454 14.103 21.402 1.00 10.91 1CSX 583 ATOM 408 N ASP 50 7.236 10.574 21.957 1.00 13.85 1CSX 584 ATOM 409 CA ASP 50 7.917 9.265 21.682 1.00 13.27 1CSX 585 ATOM 410 C ASP 50 7.504 8.795 20.253 1.00 12.69 1CSX 586 ATOM 411 O ASP 50 8.359 8.249 19.542 1.00 11.18 1CSX 587 ATOM 412 CB ASP 50 7.667 8.220 22.719 1.00 16.06 1CSX 588 ATOM 413 CG ASP 50 8.575 7.925 23.869 1.00 22.79 1CSX 589 ATOM 414 OD1 ASP 50 9.640 8.560 24.101 1.00 24.73 1CSX 590 ATOM 415 OD2 ASP 50 8.325 6.945 24.643 1.00 24.34 1CSX 591 ATOM 416 N ALA 51 6.249 9.015 19.908 1.00 13.33 1CSX 592 ATOM 417 CA ALA 51 5.648 8.619 18.626 1.00 14.51 1CSX 593 ATOM 418 C ALA 51 6.203 9.283 17.395 1.00 14.70 1CSX 594 ATOM 419 O ALA 51 6.525 8.589 16.368 1.00 11.16 1CSX 595 ATOM 420 CB ALA 51 4.102 8.831 18.648 1.00 14.76 1CSX 596 ATOM 421 N ASN 52 6.287 10.636 17.430 1.00 15.00 1CSX 597 ATOM 422 CA ASN 52 6.811 11.331 16.228 1.00 16.05 1CSX 598 ATOM 423 C ASN 52 8.193 10.710 15.952 1.00 18.22 1CSX 599 ATOM 424 O ASN 52 8.428 10.177 14.867 1.00 19.01 1CSX 600 ATOM 425 CB ASN 52 6.769 12.854 16.365 1.00 11.73 1CSX 601 ATOM 426 CG ASN 52 7.633 13.571 15.324 1.00 12.05 1CSX 602 ATOM 427 OD1 ASN 52 8.851 13.357 15.344 1.00 10.80 1CSX 603 ATOM 428 ND2 ASN 52 7.066 14.374 14.446 1.00 4.36 1CSX 604 ATOM 429 N ILE 53 9.022 10.752 16.972 1.00 20.50 1CSX 605 ATOM 430 CA ILE 53 10.376 10.242 16.975 1.00 23.32 1CSX 606 ATOM 431 C ILE 53 10.528 8.806 16.426 1.00 25.40 1CSX 607 ATOM 432 O ILE 53 11.472 8.551 15.652 1.00 26.28 1CSX 608 ATOM 433 CB ILE 53 11.009 10.261 18.439 1.00 21.58 1CSX 609 ATOM 434 CG1 ILE 53 10.980 11.604 19.140 1.00 22.62 1CSX 610 ATOM 435 CG2 ILE 53 12.453 9.663 18.438 1.00 21.94 1CSX 611 ATOM 436 CD1 ILE 53 11.814 12.836 18.791 1.00 16.18 1CSX 612 ATOM 437 N LYS 54 9.710 7.898 16.906 1.00 26.34 1CSX 613 ATOM 438 CA LYS 54 9.771 6.498 16.549 1.00 28.74 1CSX 614 ATOM 439 C LYS 54 9.210 6.169 15.172 1.00 29.26 1CSX 615 ATOM 440 O LYS 54 9.425 5.032 14.707 1.00 28.89 1CSX 616 ATOM 441 CB LYS 54 9.007 5.634 17.590 1.00 30.69 1CSX 617 ATOM 442 CG LYS 54 9.630 5.680 18.982 1.00 34.36 1CSX 618 ATOM 443 CD LYS 54 9.638 4.282 19.642 1.00 36.16 1CSX 619 ATOM 444 CE LYS 54 9.722 4.433 21.156 1.00 37.00 1CSX 620 ATOM 445 NZ LYS 54 9.768 3.126 21.856 1.00 35.21 1CSX 621 ATOM 446 N LYS 55 8.509 7.125 14.603 1.00 29.45 1CSX 622 ATOM 447 CA LYS 55 7.870 6.883 13.273 1.00 30.73 1CSX 623 ATOM 448 C LYS 55 8.930 7.001 12.186 1.00 30.66 1CSX 624 ATOM 449 O LYS 55 8.802 6.400 11.115 1.00 31.16 1CSX 625 ATOM 450 CB LYS 55 6.635 7.683 13.163 1.00 31.70 1CSX 626 ATOM 451 CG LYS 55 5.657 7.796 12.079 1.00 31.13 1CSX 627 ATOM 452 CD LYS 55 5.344 6.610 11.199 1.00 31.77 1CSX 628 ATOM 453 CE LYS 55 4.566 7.112 9.957 1.00 27.52 1CSX 629 ATOM 454 NZ LYS 55 3.328 6.314 9.858 1.00 27.95 1CSX 630 ATOM 455 N ASN 56 10.040 7.616 12.464 1.00 29.74 1CSX 631 ATOM 456 CA ASN 56 11.201 7.842 11.666 1.00 29.62 1CSX 632 ATOM 457 C ASN 56 10.984 8.163 10.179 1.00 29.89 1CSX 633 ATOM 458 O ASN 56 11.752 7.783 9.292 1.00 28.87 1CSX 634 ATOM 459 CB ASN 56 12.307 6.751 11.818 1.00 26.87 1CSX 635 ATOM 460 CG ASN 56 13.636 7.463 11.537 1.00 22.83 1CSX 636 ATOM 461 OD1 ASN 56 14.615 6.909 11.028 1.00 27.51 1CSX 637 ATOM 462 ND2 ASN 56 13.704 8.755 11.828 1.00 20.09 1CSX 638 ATOM 463 N VAL 57 9.978 8.962 9.987 1.00 30.00 1CSX 639 ATOM 464 CA VAL 57 9.502 9.473 8.734 1.00 31.27 1CSX 640 ATOM 465 C VAL 57 10.552 10.353 8.031 1.00 30.79 1CSX 641 ATOM 466 O VAL 57 11.123 11.255 8.639 1.00 30.69 1CSX 642 ATOM 467 CB VAL 57 8.166 10.262 8.965 1.00 28.86 1CSX 643 ATOM 468 CG1 VAL 57 7.604 10.744 7.644 1.00 27.08 1CSX 644 ATOM 469 CG2 VAL 57 7.166 9.452 9.771 1.00 27.65 1CSX 645 ATOM 470 N LEU 58 10.730 9.993 6.760 1.00 30.84 1CSX 646 ATOM 471 CA LEU 58 11.617 10.737 5.840 1.00 29.04 1CSX 647 ATOM 472 C LEU 58 10.557 11.625 5.140 1.00 28.19 1CSX 648 ATOM 473 O LEU 58 9.623 11.106 4.508 1.00 28.39 1CSX 649 ATOM 474 CB LEU 58 12.455 9.864 4.965 1.00 31.97 1CSX 650 ATOM 475 CG LEU 58 13.663 10.394 4.198 1.00 32.30 1CSX 651 ATOM 476 CD1 LEU 58 13.344 11.533 3.242 1.00 28.79 1CSX 652 ATOM 477 CD2 LEU 58 14.760 10.832 5.183 1.00 32.22 1CSX 653 ATOM 478 N TRP 59 10.740 12.907 5.377 1.00 26.82 1CSX 654 ATOM 479 CA TRP 59 9.836 13.939 4.899 1.00 25.65 1CSX 655 ATOM 480 C TRP 59 10.023 14.379 3.441 1.00 25.56 1CSX 656 ATOM 481 O TRP 59 10.929 15.180 3.142 1.00 25.18 1CSX 657 ATOM 482 CB TRP 59 9.932 15.168 5.834 1.00 21.28 1CSX 658 ATOM 483 CG TRP 59 9.340 14.953 7.202 1.00 16.09 1CSX 659 ATOM 484 CD1 TRP 59 9.926 14.997 8.419 1.00 14.09 1CSX 660 ATOM 485 CD2 TRP 59 7.962 14.647 7.424 1.00 12.96 1CSX 661 ATOM 486 NE1 TRP 59 9.017 14.728 9.442 1.00 9.97 1CSX 662 ATOM 487 CE2 TRP 59 7.790 14.506 8.843 1.00 12.93 1CSX 663 ATOM 488 CE3 TRP 59 6.885 14.450 6.551 1.00 15.63 1CSX 664 ATOM 489 CZ2 TRP 59 6.556 14.214 9.398 1.00 5.80 1CSX 665 ATOM 490 CZ3 TRP 59 5.646 14.144 7.134 1.00 14.39 1CSX 666 ATOM 491 CH2 TRP 59 5.500 14.047 8.537 1.00 10.59 1CSX 667 ATOM 492 N ASP 60 9.083 13.904 2.631 1.00 26.07 1CSX 668 ATOM 493 CA ASP 60 9.077 14.288 1.179 1.00 26.48 1CSX 669 ATOM 494 C ASP 60 7.700 14.884 0.863 1.00 24.89 1CSX 670 ATOM 495 O ASP 60 6.775 14.569 1.622 1.00 24.32 1CSX 671 ATOM 496 CB ASP 60 9.421 13.144 0.247 1.00 28.40 1CSX 672 ATOM 497 CG ASP 60 8.399 12.038 0.280 1.00 29.56 1CSX 673 ATOM 498 OD1 ASP 60 7.187 12.263 0.193 1.00 29.58 1CSX 674 ATOM 499 OD2 ASP 60 8.945 10.922 0.404 1.00 34.50 1CSX 675 ATOM 500 N GLU 61 7.630 15.628 -0.238 1.00 23.64 1CSX 676 ATOM 501 CA GLU 61 6.354 16.266 -0.637 1.00 21.48 1CSX 677 ATOM 502 C GLU 61 5.142 15.361 -0.558 1.00 20.61 1CSX 678 ATOM 503 O GLU 61 3.991 15.791 -0.285 1.00 19.10 1CSX 679 ATOM 504 CB GLU 61 6.478 16.796 -2.076 1.00 25.62 1CSX 680 ATOM 505 CG GLU 61 7.381 15.954 -3.003 1.00 25.97 1CSX 681 ATOM 506 CD GLU 61 7.197 16.066 -4.475 1.00 27.69 1CSX 682 ATOM 507 OE1 GLU 61 7.641 17.162 -4.896 1.00 29.68 1CSX 683 ATOM 508 OE2 GLU 61 6.675 15.204 -5.161 1.00 26.92 1CSX 684 ATOM 509 N ASN 62 5.377 14.085 -0.766 1.00 20.49 1CSX 685 ATOM 510 CA ASN 62 4.428 12.967 -0.803 1.00 20.16 1CSX 686 ATOM 511 C ASN 62 3.981 12.438 0.564 1.00 19.49 1CSX 687 ATOM 512 O ASN 62 2.788 12.220 0.846 1.00 19.91 1CSX 688 ATOM 513 CB ASN 62 5.044 11.886 -1.711 1.00 25.36 1CSX 689 ATOM 514 CG ASN 62 4.993 12.224 -3.192 1.00 29.54 1CSX 690 ATOM 515 OD1 ASN 62 4.576 13.288 -3.681 1.00 28.78 1CSX 691 ATOM 516 ND2 ASN 62 5.439 11.250 -4.023 1.00 29.81 1CSX 692 ATOM 517 N ASN 63 4.950 12.161 1.371 1.00 17.32 1CSX 693 ATOM 518 CA ASN 63 4.931 11.715 2.755 1.00 17.23 1CSX 694 ATOM 519 C ASN 63 4.135 12.800 3.532 1.00 14.95 1CSX 695 ATOM 520 O ASN 63 3.095 12.599 4.167 1.00 14.50 1CSX 696 ATOM 521 CB ASN 63 6.418 11.579 3.148 1.00 19.05 1CSX 697 ATOM 522 CG ASN 63 6.707 10.265 3.848 1.00 21.72 1CSX 698 ATOM 523 OD1 ASN 63 6.714 10.206 5.085 1.00 20.54 1CSX 699 ATOM 524 ND2 ASN 63 6.936 9.195 3.082 1.00 24.30 1CSX 700 ATOM 525 N MET 64 4.676 14.006 3.342 1.00 13.50 1CSX 701 ATOM 526 CA MET 64 4.123 15.254 3.903 1.00 13.29 1CSX 702 ATOM 527 C MET 64 2.638 15.401 3.557 1.00 11.77 1CSX 703 ATOM 528 O MET 64 1.832 15.978 4.339 1.00 10.27 1CSX 704 ATOM 529 CB MET 64 4.923 16.407 3.357 1.00 15.11 1CSX 705 ATOM 530 CG MET 64 4.351 17.735 3.787 1.00 19.70 1CSX 706 ATOM 531 SD MET 64 4.668 18.043 5.555 1.00 24.44 1CSX 707 ATOM 532 CE MET 64 6.445 17.705 5.700 1.00 19.07 1CSX 708 ATOM 533 N SER 65 2.275 14.907 2.378 1.00 10.48 1CSX 709 ATOM 534 CA SER 65 0.884 15.006 1.920 1.00 11.06 1CSX 710 ATOM 535 C SER 65 -0.069 14.182 2.802 1.00 9.16 1CSX 711 ATOM 536 O SER 65 -1.108 14.724 3.226 1.00 7.39 1CSX 712 ATOM 537 CB SER 65 0.564 14.628 0.461 1.00 10.44 1CSX 713 ATOM 538 OG SER 65 -0.644 15.298 0.139 1.00 11.27 1CSX 714 ATOM 539 N GLU 66 0.361 12.923 2.918 1.00 9.25 1CSX 715 ATOM 540 CA GLU 66 -0.356 11.951 3.701 1.00 10.64 1CSX 716 ATOM 541 C GLU 66 -0.559 12.549 5.118 1.00 9.51 1CSX 717 ATOM 542 O GLU 66 -1.667 12.618 5.638 1.00 7.98 1CSX 718 ATOM 543 CB GLU 66 0.374 10.639 3.963 1.00 15.00 1CSX 719 ATOM 544 CG GLU 66 -0.220 9.391 3.270 1.00 22.33 1CSX 720 ATOM 545 CD GLU 66 0.218 9.279 1.824 1.00 26.80 1CSX 721 ATOM 546 OE1 GLU 66 0.867 10.195 1.304 1.00 26.90 1CSX 722 ATOM 547 OE2 GLU 66 -0.143 8.201 1.282 1.00 26.79 1CSX 723 ATOM 548 N TYR 67 0.633 13.002 5.571 1.00 10.25 1CSX 724 ATOM 549 CA TYR 67 0.618 13.570 6.968 1.00 10.15 1CSX 725 ATOM 550 C TYR 67 -0.336 14.731 7.123 1.00 10.36 1CSX 726 ATOM 551 O TYR 67 -1.168 14.681 8.076 1.00 9.61 1CSX 727 ATOM 552 CB TYR 67 2.037 13.758 7.481 1.00 9.20 1CSX 728 ATOM 553 CG TYR 67 2.188 14.396 8.834 1.00 6.48 1CSX 729 ATOM 554 CD1 TYR 67 1.935 13.689 10.009 1.00 4.59 1CSX 730 ATOM 555 CD2 TYR 67 2.568 15.764 8.903 1.00 10.56 1CSX 731 ATOM 556 CE1 TYR 67 2.140 14.331 11.240 1.00 5.59 1CSX 732 ATOM 557 CE2 TYR 67 2.729 16.415 10.138 1.00 7.33 1CSX 733 ATOM 558 CZ TYR 67 2.500 15.653 11.284 1.00 5.14 1CSX 734 ATOM 559 OH TYR 67 2.645 16.278 12.509 1.00 12.21 1CSX 735 ATOM 560 N LEU 68 -0.321 15.701 6.198 1.00 9.46 1CSX 736 ATOM 561 CA LEU 68 -1.254 16.840 6.336 1.00 11.59 1CSX 737 ATOM 562 C LEU 68 -2.714 16.490 6.306 1.00 11.66 1CSX 738 ATOM 563 O LEU 68 -3.541 17.229 6.932 1.00 12.72 1CSX 739 ATOM 564 CB LEU 68 -0.756 17.957 5.421 1.00 8.47 1CSX 740 ATOM 565 CG LEU 68 0.590 18.572 5.726 1.00 12.41 1CSX 741 ATOM 566 CD1 LEU 68 0.692 19.928 5.026 1.00 6.72 1CSX 742 ATOM 567 CD2 LEU 68 0.779 18.786 7.266 1.00 9.62 1CSX 743 ATOM 568 N THR 69 -3.055 15.337 5.694 1.00 11.83 1CSX 744 ATOM 569 CA THR 69 -4.437 14.917 5.691 1.00 11.61 1CSX 745 ATOM 570 C THR 69 -5.066 14.722 7.069 1.00 13.10 1CSX 746 ATOM 571 O THR 69 -6.195 15.190 7.374 1.00 13.67 1CSX 747 ATOM 572 CB THR 69 -4.592 13.549 4.864 1.00 9.92 1CSX 748 ATOM 573 OG1 THR 69 -3.869 13.782 3.634 1.00 10.12 1CSX 749 ATOM 574 CG2 THR 69 -6.063 13.178 4.753 1.00 6.85 1CSX 750 ATOM 575 N ASN 70 -4.365 13.938 7.881 1.00 13.51 1CSX 751 ATOM 576 CA ASN 70 -4.742 13.537 9.233 1.00 12.32 1CSX 752 ATOM 577 C ASN 70 -3.477 13.076 9.977 1.00 11.10 1CSX 753 ATOM 578 O ASN 70 -3.173 11.862 9.896 1.00 10.81 1CSX 754 ATOM 579 CB ASN 70 -5.842 12.454 9.158 1.00 16.75 1CSX 755 ATOM 580 CG ASN 70 -6.775 12.607 10.362 1.00 17.19 1CSX 756 ATOM 581 OD1 ASN 70 -6.328 12.339 11.469 1.00 13.33 1CSX 757 ATOM 582 ND2 ASN 70 -7.976 13.080 10.037 1.00 19.24 1CSX 758 ATOM 583 N PRO 71 -2.868 14.064 10.628 1.00 9.94 1CSX 759 ATOM 584 CA PRO 71 -1.602 13.887 11.377 1.00 8.89 1CSX 760 ATOM 585 C PRO 71 -1.606 12.761 12.372 1.00 8.16 1CSX 761 ATOM 586 O PRO 71 -0.677 11.924 12.334 1.00 8.28 1CSX 762 ATOM 587 CB PRO 71 -1.387 15.209 12.130 1.00 8.51 1CSX 763 ATOM 588 CG PRO 71 -2.096 16.216 11.243 1.00 10.84 1CSX 764 ATOM 589 CD PRO 71 -3.294 15.464 10.654 1.00 9.97 1CSX 765 ATOM 590 N LYS 72 -2.626 12.826 13.237 1.00 7.36 2 1CSX 766 ATOM 591 CA LYS 72 -2.830 11.813 14.277 1.00 11.04 2 1CSX 767 ATOM 592 C LYS 72 -3.087 10.475 13.616 1.00 10.24 2 1CSX 768 ATOM 593 O LYS 72 -2.759 9.443 14.191 1.00 10.85 2 1CSX 769 ATOM 594 CB LYS 72 -4.032 12.106 15.232 1.00 10.38 2 1CSX 770 ATOM 595 CG LYS 72 -3.507 13.240 16.184 1.00 11.72 2 1CSX 771 ATOM 596 CD LYS 72 -4.529 13.491 17.278 1.00 10.46 2 1CSX 772 ATOM 597 CE LYS 72 -4.559 14.922 17.766 1.00 16.20 2 1CSX 773 ATOM 598 NZ LYS 72 -4.331 14.865 19.256 1.00 19.53 2 1CSX 774 ATOM 599 N LYS 73 -3.662 10.601 12.409 1.00 11.51 1CSX 775 ATOM 600 CA LYS 73 -3.987 9.391 11.631 1.00 14.36 1CSX 776 ATOM 601 C LYS 73 -2.643 8.741 11.245 1.00 14.80 1CSX 777 ATOM 602 O LYS 73 -2.487 7.572 11.509 1.00 18.21 1CSX 778 ATOM 603 CB LYS 73 -4.865 9.526 10.397 1.00 12.09 1CSX 779 ATOM 604 CG LYS 73 -5.760 8.341 10.053 1.00 13.72 1CSX 780 ATOM 605 CD LYS 73 -5.216 6.959 10.400 1.00 17.28 1CSX 781 ATOM 606 CE LYS 73 -6.276 5.867 10.246 1.00 20.51 1CSX 782 ATOM 607 NZ LYS 73 -5.899 4.581 10.889 1.00 19.78 1CSX 783 ATOM 608 N TYR 74 -1.768 9.463 10.649 1.00 15.93 1CSX 784 ATOM 609 CA TYR 74 -0.443 9.138 10.185 1.00 15.12 1CSX 785 ATOM 610 C TYR 74 0.534 8.901 11.357 1.00 14.90 1CSX 786 ATOM 611 O TYR 74 1.392 8.009 11.252 1.00 12.82 1CSX 787 ATOM 612 CB TYR 74 0.063 10.298 9.251 1.00 16.10 1CSX 788 ATOM 613 CG TYR 74 1.208 9.858 8.385 1.00 19.33 1CSX 789 ATOM 614 CD1 TYR 74 0.997 9.045 7.254 1.00 20.39 1CSX 790 ATOM 615 CD2 TYR 74 2.524 10.188 8.704 1.00 23.07 1CSX 791 ATOM 616 CE1 TYR 74 2.034 8.557 6.474 1.00 22.72 1CSX 792 ATOM 617 CE2 TYR 74 3.580 9.714 7.924 1.00 27.00 1CSX 793 ATOM 618 CZ TYR 74 3.338 8.899 6.818 1.00 26.57 1CSX 794 ATOM 619 OH TYR 74 4.418 8.472 6.092 1.00 28.35 1CSX 795 ATOM 620 N ILE 75 0.437 9.691 12.420 1.00 16.46 1CSX 796 ATOM 621 CA ILE 75 1.329 9.541 13.589 1.00 17.23 1CSX 797 ATOM 622 C ILE 75 0.585 9.502 14.928 1.00 18.09 1CSX 798 ATOM 623 O ILE 75 0.520 10.477 15.694 1.00 17.25 1CSX 799 ATOM 624 CB ILE 75 2.543 10.532 13.598 1.00 20.47 1CSX 800 ATOM 625 CG1 ILE 75 3.004 10.819 12.152 1.00 21.59 1CSX 801 ATOM 626 CG2 ILE 75 3.668 9.956 14.513 1.00 22.12 1CSX 802 ATOM 627 CD1 ILE 75 4.396 11.412 11.899 1.00 23.55 1CSX 803 ATOM 628 N PRO 76 0.068 8.297 15.212 1.00 16.97 1CSX 804 ATOM 629 CA PRO 76 -0.690 7.991 16.408 1.00 15.79 1CSX 805 ATOM 630 C PRO 76 0.092 8.358 17.677 1.00 14.71 1CSX 806 ATOM 631 O PRO 76 1.199 7.891 17.991 1.00 11.93 1CSX 807 ATOM 632 CB PRO 76 -1.060 6.510 16.238 1.00 16.43 1CSX 808 ATOM 633 CG PRO 76 -1.026 6.299 14.736 1.00 16.63 1CSX 809 ATOM 634 CD PRO 76 0.178 7.125 14.309 1.00 16.68 1CSX 810 ATOM 635 N GLY 77 -0.461 9.339 18.378 1.00 14.13 1CSX 811 ATOM 636 CA GLY 77 0.031 9.925 19.592 1.00 15.05 1CSX 812 ATOM 637 C GLY 77 0.879 11.192 19.482 1.00 14.76 1CSX 813 ATOM 638 O GLY 77 1.513 11.623 20.472 1.00 14.52 1CSX 814 ATOM 639 N THR 78 0.911 11.806 18.298 1.00 13.36 1CSX 815 ATOM 640 CA THR 78 1.656 13.053 18.047 1.00 11.42 1CSX 816 ATOM 641 C THR 78 0.964 14.167 18.806 1.00 10.33 1CSX 817 ATOM 642 O THR 78 -0.265 14.059 18.856 1.00 10.91 1CSX 818 ATOM 643 CB THR 78 1.665 13.345 16.485 1.00 11.96 1CSX 819 ATOM 644 OG1 THR 78 2.373 14.585 16.263 1.00 10.28 1CSX 820 ATOM 645 CG2 THR 78 0.211 13.405 15.925 1.00 8.52 1CSX 821 ATOM 646 N LYS 79 1.625 15.149 19.370 1.00 11.03 1CSX 822 ATOM 647 CA LYS 79 0.955 16.262 20.058 1.00 11.68 1CSX 823 ATOM 648 C LYS 79 0.596 17.411 19.123 1.00 12.83 1CSX 824 ATOM 649 O LYS 79 0.188 18.500 19.568 1.00 11.39 1CSX 825 ATOM 650 CB LYS 79 1.772 16.815 21.226 1.00 14.45 1CSX 826 ATOM 651 CG LYS 79 3.210 17.167 20.844 1.00 16.65 1CSX 827 ATOM 652 CD LYS 79 4.012 17.460 22.150 1.00 17.58 1CSX 828 ATOM 653 CE LYS 79 5.402 17.866 21.721 1.00 17.35 1CSX 829 ATOM 654 NZ LYS 79 6.286 18.242 22.827 1.00 17.07 1CSX 830 ATOM 655 N MET 80 0.650 17.147 17.816 1.00 12.78 3 1CSX 831 ATOM 656 CA MET 80 0.280 18.225 16.841 1.00 12.69 3 1CSX 832 ATOM 657 C MET 80 -1.249 18.177 16.780 1.00 13.93 3 1CSX 833 ATOM 658 O MET 80 -1.837 17.226 16.237 1.00 12.27 3 1CSX 834 ATOM 659 CB MET 80 1.023 18.124 15.524 1.00 10.16 3 1CSX 835 ATOM 660 CG MET 80 0.236 18.925 14.435 1.00 4.91 3 1CSX 836 ATOM 661 SD MET 80 1.423 19.158 13.082 1.00 8.69 3 1CSX 837 ATOM 662 CE MET 80 0.280 19.367 11.696 1.00 4.00 3 1CSX 838 ATOM 663 N ALA 81 -1.783 19.221 17.420 1.00 14.85 1CSX 839 ATOM 664 CA ALA 81 -3.260 19.322 17.487 1.00 17.30 1CSX 840 ATOM 665 C ALA 81 -3.799 20.021 16.244 1.00 17.27 1CSX 841 ATOM 666 O ALA 81 -4.344 21.149 16.296 1.00 17.51 1CSX 842 ATOM 667 CB ALA 81 -3.630 19.926 18.830 1.00 14.30 1CSX 843 ATOM 668 N PHE 82 -3.629 19.352 15.091 1.00 17.36 1CSX 844 ATOM 669 CA PHE 82 -4.167 19.978 13.830 1.00 18.85 1CSX 845 ATOM 670 C PHE 82 -5.053 18.941 13.136 1.00 19.55 1CSX 846 ATOM 671 O PHE 82 -4.644 17.793 12.862 1.00 20.08 1CSX 847 ATOM 672 CB PHE 82 -3.095 20.539 12.943 1.00 15.72 1CSX 848 ATOM 673 CG PHE 82 -3.526 21.035 11.573 1.00 14.63 1CSX 849 ATOM 674 CD1 PHE 82 -4.048 22.288 11.403 1.00 11.81 1CSX 850 ATOM 675 CD2 PHE 82 -3.389 20.185 10.460 1.00 13.94 1CSX 851 ATOM 676 CE1 PHE 82 -4.368 22.800 10.157 1.00 12.57 1CSX 852 ATOM 677 CE2 PHE 82 -3.733 20.666 9.199 1.00 14.25 1CSX 853 ATOM 678 CZ PHE 82 -4.225 21.970 9.054 1.00 12.49 1CSX 854 ATOM 679 N GLY 83 -6.279 19.395 12.904 1.00 19.72 1CSX 855 ATOM 680 CA GLY 83 -7.317 18.582 12.298 1.00 19.90 1CSX 856 ATOM 681 C GLY 83 -6.847 17.847 11.056 1.00 20.06 1CSX 857 ATOM 682 O GLY 83 -6.883 16.623 10.996 1.00 20.26 1CSX 858 ATOM 683 N GLY 84 -6.420 18.654 10.089 1.00 19.94 1CSX 859 ATOM 684 CA GLY 84 -5.954 18.042 8.787 1.00 19.08 1CSX 860 ATOM 685 C GLY 84 -6.545 18.965 7.700 1.00 18.10 1CSX 861 ATOM 686 O GLY 84 -7.410 19.811 8.028 1.00 19.01 1CSX 862 ATOM 687 N LEU 85 -5.993 18.788 6.538 1.00 16.27 1CSX 863 ATOM 688 CA LEU 85 -6.302 19.520 5.288 1.00 15.40 1CSX 864 ATOM 689 C LEU 85 -6.876 18.429 4.373 1.00 14.61 1CSX 865 ATOM 690 O LEU 85 -6.114 17.668 3.767 1.00 14.31 1CSX 866 ATOM 691 CB LEU 85 -4.980 20.134 4.817 1.00 7.78 1CSX 867 ATOM 692 CG LEU 85 -4.424 21.448 5.174 1.00 9.45 1CSX 868 ATOM 693 CD1 LEU 85 -2.978 21.655 4.568 1.00 6.41 1CSX 869 ATOM 694 CD2 LEU 85 -5.241 22.616 4.652 1.00 10.66 1CSX 870 ATOM 695 N LYS 86 -8.183 18.286 4.327 1.00 16.17 1CSX 871 ATOM 696 CA LYS 86 -8.796 17.207 3.512 1.00 14.96 1CSX 872 ATOM 697 C LYS 86 -8.664 17.369 2.020 1.00 14.68 1CSX 873 ATOM 698 O LYS 86 -8.598 16.340 1.277 1.00 14.63 1CSX 874 ATOM 699 CB LYS 86 -10.286 17.062 3.857 1.00 16.88 1CSX 875 ATOM 700 CG LYS 86 -10.625 16.950 5.317 1.00 18.12 1CSX 876 ATOM 701 CD LYS 86 -9.488 16.486 6.233 1.00 23.90 1CSX 877 ATOM 702 CE LYS 86 -9.956 16.348 7.675 1.00 24.30 1CSX 878 ATOM 703 NZ LYS 86 -8.778 16.396 8.582 1.00 32.12 1CSX 879 ATOM 704 N LYS 87 -8.629 18.595 1.596 1.00 13.04 1CSX 880 ATOM 705 CA LYS 87 -8.561 18.996 0.194 1.00 13.65 1CSX 881 ATOM 706 C LYS 87 -7.138 18.866 -0.330 1.00 11.12 1CSX 882 ATOM 707 O LYS 87 -6.234 19.586 0.161 1.00 11.58 1CSX 883 ATOM 708 CB LYS 87 -9.031 20.446 0.034 1.00 17.87 1CSX 884 ATOM 709 CG LYS 87 -10.535 20.652 0.199 1.00 21.71 1CSX 885 ATOM 710 CD LYS 87 -10.932 22.022 -0.418 1.00 23.18 1CSX 886 ATOM 711 CE LYS 87 -12.382 21.950 -0.866 1.00 22.32 1CSX 887 ATOM 712 NZ LYS 87 -13.202 21.507 0.311 1.00 19.59 1CSX 888 ATOM 713 N GLU 88 -7.008 17.945 -1.270 1.00 9.20 1CSX 889 ATOM 714 CA GLU 88 -5.705 17.702 -1.909 1.00 9.41 1CSX 890 ATOM 715 C GLU 88 -5.126 19.003 -2.459 1.00 8.82 1CSX 891 ATOM 716 O GLU 88 -3.936 19.365 -2.309 1.00 10.47 1CSX 892 ATOM 717 CB GLU 88 -5.900 16.670 -2.977 1.00 14.97 1CSX 893 ATOM 718 CG GLU 88 -4.846 16.111 -3.887 1.00 20.13 1CSX 894 ATOM 719 CD GLU 88 -5.398 15.380 -5.099 1.00 23.06 1CSX 895 ATOM 720 OE1 GLU 88 -6.433 14.726 -5.130 1.00 22.98 1CSX 896 ATOM 721 OE2 GLU 88 -4.603 15.560 -6.065 1.00 25.69 1CSX 897 ATOM 722 N LYS 89 -5.987 19.784 -3.093 1.00 8.94 1CSX 898 ATOM 723 CA LYS 89 -5.599 21.062 -3.692 1.00 10.65 1CSX 899 ATOM 724 C LYS 89 -4.959 21.918 -2.602 1.00 9.29 1CSX 900 ATOM 725 O LYS 89 -3.925 22.476 -2.982 1.00 10.34 1CSX 901 ATOM 726 CB LYS 89 -6.628 21.808 -4.488 1.00 12.15 1CSX 902 ATOM 727 CG LYS 89 -7.908 22.170 -3.717 1.00 19.76 1CSX 903 ATOM 728 CD LYS 89 -8.371 23.556 -4.200 1.00 20.87 1CSX 904 ATOM 729 CE LYS 89 -9.851 23.526 -4.580 1.00 24.53 1CSX 905 ATOM 730 NZ LYS 89 -10.131 24.764 -5.371 1.00 22.23 1CSX 906 ATOM 731 N ASP 90 -5.453 21.904 -1.405 1.00 9.08 1CSX 907 ATOM 732 CA ASP 90 -4.962 22.666 -0.224 1.00 8.90 1CSX 908 ATOM 733 C ASP 90 -3.570 22.232 0.191 1.00 9.63 1CSX 909 ATOM 734 O ASP 90 -2.608 23.005 0.440 1.00 9.15 1CSX 910 ATOM 735 CB ASP 90 -6.029 22.548 0.899 1.00 11.49 1CSX 911 ATOM 736 CG ASP 90 -7.281 23.346 0.567 1.00 16.22 1CSX 912 ATOM 737 OD1 ASP 90 -7.118 24.362 -0.136 1.00 14.09 1CSX 913 ATOM 738 OD2 ASP 90 -8.420 23.092 1.010 1.00 17.11 1CSX 914 ATOM 739 N ARG 91 -3.438 20.896 0.227 1.00 8.66 1CSX 915 ATOM 740 CA ARG 91 -2.193 20.231 0.518 1.00 7.72 1CSX 916 ATOM 741 C ARG 91 -1.157 20.565 -0.565 1.00 8.39 1CSX 917 ATOM 742 O ARG 91 -0.001 20.743 -0.163 1.00 7.90 1CSX 918 ATOM 743 CB ARG 91 -2.331 18.698 0.537 1.00 11.19 1CSX 919 ATOM 744 CG ARG 91 -3.381 18.203 1.542 1.00 15.25 1CSX 920 ATOM 745 CD ARG 91 -3.053 16.823 1.963 1.00 18.55 1CSX 921 ATOM 746 NE ARG 91 -3.417 15.776 0.998 1.00 21.31 1CSX 922 ATOM 747 CZ ARG 91 -4.692 15.451 0.708 1.00 24.11 1CSX 923 ATOM 748 NH1 ARG 91 -5.695 16.130 1.292 1.00 22.91 1CSX 924 ATOM 749 NH2 ARG 91 -4.971 14.472 -0.162 1.00 24.31 1CSX 925 ATOM 750 N ASN 92 -1.590 20.535 -1.822 1.00 9.46 1CSX 926 ATOM 751 CA ASN 92 -0.672 20.797 -2.937 1.00 8.77 1CSX 927 ATOM 752 C ASN 92 -0.137 22.235 -2.751 1.00 9.80 1CSX 928 ATOM 753 O ASN 92 1.087 22.432 -2.820 1.00 10.24 1CSX 929 ATOM 754 CB ASN 92 -1.223 20.562 -4.329 1.00 11.28 1CSX 930 ATOM 755 CG ASN 92 -1.580 19.099 -4.582 1.00 8.56 1CSX 931 ATOM 756 OD1 ASN 92 -0.961 18.237 -3.906 1.00 8.16 1CSX 932 ATOM 757 ND2 ASN 92 -2.557 18.877 -5.436 1.00 4.00 1CSX 933 ATOM 758 N ASP 93 -1.106 23.123 -2.494 1.00 6.76 1CSX 934 ATOM 759 CA ASP 93 -0.692 24.538 -2.297 1.00 6.72 1CSX 935 ATOM 760 C ASP 93 0.298 24.659 -1.135 1.00 6.09 1CSX 936 ATOM 761 O ASP 93 1.465 25.136 -1.304 1.00 4.95 1CSX 937 ATOM 762 CB ASP 93 -1.935 25.423 -2.239 1.00 10.38 1CSX 938 ATOM 763 CG ASP 93 -2.646 25.548 -3.584 1.00 8.13 1CSX 939 ATOM 764 OD1 ASP 93 -2.174 25.317 -4.706 1.00 11.92 1CSX 940 ATOM 765 OD2 ASP 93 -3.881 25.894 -3.500 1.00 11.13 1CSX 941 ATOM 766 N SER 94 -0.177 24.209 0.036 1.00 4.68 1CSX 942 ATOM 767 CA SER 94 0.639 24.300 1.231 1.00 5.19 1CSX 943 ATOM 768 C SER 94 2.018 23.696 1.030 1.00 5.23 1CSX 944 ATOM 769 O SER 94 3.039 24.372 1.330 1.00 6.15 1CSX 945 ATOM 770 CB SER 94 -0.089 23.828 2.487 1.00 6.76 1CSX 946 ATOM 771 OG SER 94 -0.821 22.596 2.252 1.00 13.92 1CSX 947 ATOM 772 N ILE 95 2.131 22.482 0.588 1.00 5.20 1CSX 948 ATOM 773 CA ILE 95 3.403 21.791 0.380 1.00 6.46 1CSX 949 ATOM 774 C ILE 95 4.249 22.543 -0.671 1.00 7.28 1CSX 950 ATOM 775 O ILE 95 5.498 22.451 -0.702 1.00 4.00 1CSX 951 ATOM 776 CB ILE 95 3.130 20.303 -0.003 1.00 5.85 1CSX 952 ATOM 777 CG1 ILE 95 2.549 19.563 1.254 1.00 11.59 1CSX 953 ATOM 778 CG2 ILE 95 4.366 19.531 -0.550 1.00 10.07 1CSX 954 ATOM 779 CD1 ILE 95 2.133 18.101 0.985 1.00 4.00 1CSX 955 ATOM 780 N THR 96 3.497 23.263 -1.516 1.00 9.00 1CSX 956 ATOM 781 CA THR 96 4.169 23.994 -2.612 1.00 10.22 1CSX 957 ATOM 782 C THR 96 5.029 25.067 -1.984 1.00 10.84 1CSX 958 ATOM 783 O THR 96 6.206 25.155 -2.342 1.00 9.92 1CSX 959 ATOM 784 CB THR 96 3.240 24.360 -3.854 1.00 13.27 1CSX 960 ATOM 785 OG1 THR 96 2.785 23.070 -4.413 1.00 8.78 1CSX 961 ATOM 786 CG2 THR 96 3.898 25.199 -4.945 1.00 11.25 1CSX 962 ATOM 787 N TYR 97 4.506 25.766 -1.008 1.00 10.49 1CSX 963 ATOM 788 CA TYR 97 5.129 26.810 -0.238 1.00 11.95 1CSX 964 ATOM 789 C TYR 97 6.230 26.351 0.718 1.00 12.46 1CSX 965 ATOM 790 O TYR 97 7.299 27.005 0.804 1.00 11.99 1CSX 966 ATOM 791 CB TYR 97 3.989 27.526 0.583 1.00 11.46 1CSX 967 ATOM 792 CG TYR 97 4.541 28.592 1.509 1.00 9.91 1CSX 968 ATOM 793 CD1 TYR 97 4.887 29.874 1.113 1.00 9.92 1CSX 969 ATOM 794 CD2 TYR 97 4.723 28.240 2.858 1.00 11.56 1CSX 970 ATOM 795 CE1 TYR 97 5.408 30.797 2.015 1.00 8.62 1CSX 971 ATOM 796 CE2 TYR 97 5.270 29.127 3.764 1.00 5.85 1CSX 972 ATOM 797 CZ TYR 97 5.613 30.391 3.359 1.00 12.06 1CSX 973 ATOM 798 OH TYR 97 6.103 31.257 4.319 1.00 9.08 1CSX 974 ATOM 799 N LEU 98 5.938 25.247 1.396 1.00 12.65 1CSX 975 ATOM 800 CA LEU 98 6.839 24.642 2.399 1.00 11.62 1CSX 976 ATOM 801 C LEU 98 8.109 24.193 1.692 1.00 12.98 1CSX 977 ATOM 802 O LEU 98 9.232 24.432 2.212 1.00 10.11 1CSX 978 ATOM 803 CB LEU 98 6.027 23.675 3.292 1.00 17.09 1CSX 979 ATOM 804 CG LEU 98 4.996 24.398 4.199 1.00 15.62 1CSX 980 ATOM 805 CD1 LEU 98 3.799 23.548 4.628 1.00 15.50 1CSX 981 ATOM 806 CD2 LEU 98 5.720 24.945 5.421 1.00 14.47 1CSX 982 ATOM 807 N LYS 99 7.915 23.612 0.529 1.00 11.45 1CSX 983 ATOM 808 CA LYS 99 9.028 23.150 -0.340 1.00 12.83 1CSX 984 ATOM 809 C LYS 99 9.926 24.320 -0.689 1.00 11.31 1CSX 985 ATOM 810 O LYS 99 11.164 24.313 -0.654 1.00 10.28 1CSX 986 ATOM 811 CB LYS 99 8.388 22.535 -1.588 1.00 14.41 1CSX 987 ATOM 812 CG LYS 99 8.257 20.996 -1.379 1.00 19.59 1CSX 988 ATOM 813 CD LYS 99 7.503 20.383 -2.550 1.00 21.46 1CSX 989 ATOM 814 CE LYS 99 8.379 19.758 -3.572 1.00 23.43 1CSX 990 ATOM 815 NZ LYS 99 9.114 18.569 -3.101 1.00 26.09 1CSX 991 ATOM 816 N LYS 100 9.195 25.404 -1.014 1.00 12.68 1CSX 992 ATOM 817 CA LYS 100 9.805 26.698 -1.353 1.00 13.14 1CSX 993 ATOM 818 C LYS 100 10.530 27.316 -0.145 1.00 12.90 1CSX 994 ATOM 819 O LYS 100 11.758 27.474 -0.139 1.00 11.25 1CSX 995 ATOM 820 CB LYS 100 8.772 27.658 -1.932 1.00 18.95 1CSX 996 ATOM 821 CG LYS 100 9.341 28.917 -2.581 1.00 23.76 1CSX 997 ATOM 822 CD LYS 100 8.391 30.086 -2.688 1.00 25.41 1CSX 998 ATOM 823 CE LYS 100 8.008 30.713 -1.353 1.00 27.37 1CSX 999 ATOM 824 NZ LYS 100 6.553 31.023 -1.299 1.00 29.64 1CSX1000 ATOM 825 N ALA 101 9.777 27.657 0.887 1.00 10.96 1CSX1001 ATOM 826 CA ALA 101 10.205 28.338 2.088 1.00 12.45 1CSX1002 ATOM 827 C ALA 101 11.184 27.651 3.007 1.00 11.33 1CSX1003 ATOM 828 O ALA 101 12.012 28.305 3.651 1.00 11.52 1CSX1004 ATOM 829 CB ALA 101 8.942 28.727 2.910 1.00 12.68 1CSX1005 ATOM 830 N THR 102 11.110 26.316 3.048 1.00 13.04 1CSX1006 ATOM 831 CA THR 102 12.014 25.564 3.923 1.00 13.71 1CSX1007 ATOM 832 C THR 102 13.386 25.283 3.340 1.00 13.70 1CSX1008 ATOM 833 O THR 102 14.212 24.723 4.082 1.00 13.28 1CSX1009 ATOM 834 CB THR 102 11.234 24.314 4.500 1.00 14.98 1CSX1010 ATOM 835 OG1 THR 102 11.057 23.379 3.377 1.00 15.46 1CSX1011 ATOM 836 CG2 THR 102 9.914 24.749 5.176 1.00 9.45 1CSX1012 ATOM 837 N GLU 103 13.709 25.677 2.122 1.00 14.94 1CSX1013 ATOM 838 CA GLU 103 15.076 25.380 1.624 1.00 16.30 1CSX1014 ATOM 839 C GLU 103 16.094 26.419 2.091 1.00 15.98 1CSX1015 ATOM 840 O GLU 103 17.207 25.912 2.386 1.00 15.18 1CSX1016 ATOM 841 CB GLU 103 15.212 25.214 0.137 1.00 20.81 1CSX1017 ATOM 842 CG GLU 103 16.308 24.270 -0.385 1.00 21.49 1CSX1018 ATOM 843 CD GLU 103 16.071 22.833 0.019 1.00 25.42 1CSX1019 ATOM 844 OE1 GLU 103 14.872 22.494 -0.079 1.00 25.03 1CSX1020 ATOM 845 OE2 GLU 103 16.938 22.067 0.427 1.00 28.67 1CSX1021 ATOM 846 OXT GLU 103 15.790 27.633 2.126 1.00 16.46 1CSX1022 TER 847 GLU 103 END theseus_src/examples/d1kyow_.pdb000644 000765 000765 00000207347 12153671503 020417 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1kyow_ [73279] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1kyow_ REMARK 99 ASTRAL SCOP-sun: 73279 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1kyo REMARK 99 ASTRAL Source-PDB-REVDAT: 06-MAR-02 REMARK 99 ASTRAL Region: w: REMARK 99 ASTRAL ASTRAL-SPACI: 0.11 (not valid) REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.11 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 34433 N THR W 1 1.073 -87.526 22.758 1.00110.30 N ATOM 34434 CA THR W 1 1.431 -87.046 21.386 1.00110.26 C ATOM 34435 C THR W 1 0.721 -85.729 21.001 1.00109.82 C ATOM 34436 O THR W 1 -0.425 -85.733 20.527 1.00110.07 O ATOM 34437 CB THR W 1 1.191 -88.173 20.309 1.00110.33 C ATOM 34438 OG1 THR W 1 1.558 -87.694 19.005 1.00110.71 O ATOM 34439 CG2 THR W 1 -0.274 -88.657 20.304 1.00109.85 C ATOM 34440 N GLU W 2 1.390 -84.603 21.262 1.00109.00 N ATOM 34441 CA GLU W 2 0.875 -83.261 20.939 1.00107.62 C ATOM 34442 C GLU W 2 1.941 -82.534 20.104 1.00106.25 C ATOM 34443 O GLU W 2 2.491 -81.498 20.502 1.00105.63 O ATOM 34444 CB GLU W 2 0.547 -82.461 22.214 1.00108.18 C ATOM 34445 CG GLU W 2 -0.538 -83.078 23.098 1.00108.74 C ATOM 34446 CD GLU W 2 -0.086 -83.254 24.546 1.00109.58 C ATOM 34447 OE1 GLU W 2 0.508 -84.308 24.874 1.00108.96 O ATOM 34448 OE2 GLU W 2 -0.315 -82.327 25.356 1.00110.73 O ATOM 34449 N PHE W 3 2.242 -83.131 18.954 1.00104.97 N ATOM 34450 CA PHE W 3 3.227 -82.617 18.012 1.00103.82 C ATOM 34451 C PHE W 3 2.924 -83.193 16.628 1.00103.25 C ATOM 34452 O PHE W 3 2.726 -84.406 16.479 1.00102.67 O ATOM 34453 CB PHE W 3 4.648 -83.013 18.449 1.00103.28 C ATOM 34454 CG PHE W 3 5.723 -82.624 17.464 1.00102.94 C ATOM 34455 CD1 PHE W 3 6.090 -81.288 17.304 1.00102.68 C ATOM 34456 CD2 PHE W 3 6.360 -83.594 16.686 1.00102.81 C ATOM 34457 CE1 PHE W 3 7.078 -80.920 16.379 1.00103.04 C ATOM 34458 CE2 PHE W 3 7.350 -83.240 15.757 1.00102.86 C ATOM 34459 CZ PHE W 3 7.709 -81.900 15.602 1.00102.98 C ATOM 34460 N LYS W 4 2.834 -82.307 15.635 1.00102.42 N ATOM 34461 CA LYS W 4 2.566 -82.684 14.244 1.00101.86 C ATOM 34462 C LYS W 4 3.736 -82.122 13.439 1.00101.32 C ATOM 34463 O LYS W 4 4.254 -81.055 13.776 1.00101.42 O ATOM 34464 CB LYS W 4 1.252 -82.052 13.737 1.00102.21 C ATOM 34465 CG LYS W 4 0.124 -81.910 14.777 1.00102.54 C ATOM 34466 CD LYS W 4 -0.322 -83.254 15.365 1.00102.88 C ATOM 34467 CE LYS W 4 -1.261 -83.055 16.558 1.00102.66 C ATOM 34468 NZ LYS W 4 -1.627 -84.333 17.246 1.00102.23 N ATOM 34469 N ALA W 5 4.168 -82.835 12.400 1.00101.16 N ATOM 34470 CA ALA W 5 5.286 -82.364 11.576 1.00101.30 C ATOM 34471 C ALA W 5 4.894 -81.268 10.564 1.00101.34 C ATOM 34472 O ALA W 5 4.172 -81.529 9.594 1.00101.66 O ATOM 34473 CB ALA W 5 5.965 -83.540 10.856 1.00100.29 C ATOM 34474 N GLY W 6 5.343 -80.038 10.824 1.00100.88 N ATOM 34475 CA GLY W 6 5.077 -78.921 9.927 1.00100.57 C ATOM 34476 C GLY W 6 6.131 -78.885 8.823 1.00100.34 C ATOM 34477 O GLY W 6 6.485 -79.935 8.279 1.00100.31 O ATOM 34478 N SER W 7 6.644 -77.704 8.478 1.00100.08 N ATOM 34479 CA SER W 7 7.667 -77.622 7.429 1.00 99.95 C ATOM 34480 C SER W 7 9.045 -77.194 7.951 1.00100.12 C ATOM 34481 O SER W 7 9.149 -76.412 8.903 1.00100.34 O ATOM 34482 CB SER W 7 7.208 -76.728 6.253 1.00 99.51 C ATOM 34483 OG SER W 7 7.337 -75.341 6.514 1.00 98.83 O ATOM 34484 N ALA W 8 10.086 -77.770 7.348 1.00100.23 N ATOM 34485 CA ALA W 8 11.480 -77.485 7.691 1.00100.28 C ATOM 34486 C ALA W 8 11.958 -76.187 7.017 1.00100.72 C ATOM 34487 O ALA W 8 13.021 -75.658 7.357 1.00100.64 O ATOM 34488 CB ALA W 8 12.371 -78.659 7.284 1.00 99.88 C ATOM 34489 N LYS W 9 11.155 -75.683 6.075 1.00101.07 N ATOM 34490 CA LYS W 9 11.458 -74.442 5.358 1.00101.64 C ATOM 34491 C LYS W 9 10.917 -73.222 6.135 1.00101.38 C ATOM 34492 O LYS W 9 11.507 -72.135 6.088 1.00100.82 O ATOM 34493 CB LYS W 9 10.880 -74.489 3.928 1.00101.97 C ATOM 34494 CG LYS W 9 11.351 -73.328 3.015 1.00103.02 C ATOM 34495 CD LYS W 9 10.877 -73.460 1.547 1.00103.16 C ATOM 34496 CE LYS W 9 11.414 -72.335 0.625 1.00102.00 C ATOM 34497 NZ LYS W 9 10.894 -70.960 0.924 1.00101.16 N ATOM 34498 N LYS W 10 9.803 -73.427 6.848 1.00101.35 N ATOM 34499 CA LYS W 10 9.157 -72.388 7.665 1.00100.74 C ATOM 34500 C LYS W 10 9.931 -72.251 8.981 1.00100.16 C ATOM 34501 O LYS W 10 10.123 -71.148 9.505 1.00100.56 O ATOM 34502 CB LYS W 10 7.704 -72.785 7.968 1.00100.94 C ATOM 34503 CG LYS W 10 6.715 -71.627 8.072 1.00101.69 C ATOM 34504 CD LYS W 10 6.275 -71.150 6.682 1.00102.32 C ATOM 34505 CE LYS W 10 4.768 -71.304 6.462 1.00103.00 C ATOM 34506 NZ LYS W 10 4.247 -72.693 6.617 1.00103.86 N ATOM 34507 N GLY W 11 10.355 -73.404 9.499 1.00 98.86 N ATOM 34508 CA GLY W 11 11.117 -73.466 10.731 1.00 98.17 C ATOM 34509 C GLY W 11 12.520 -72.919 10.562 1.00 96.00 C ATOM 34510 O GLY W 11 13.090 -72.380 11.513 1.00 96.17 O ATOM 34511 N ALA W 12 13.084 -73.068 9.361 1.00 94.63 N ATOM 34512 CA ALA W 12 14.425 -72.559 9.076 1.00 92.92 C ATOM 34513 C ALA W 12 14.438 -71.048 9.327 1.00 92.67 C ATOM 34514 O ALA W 12 15.297 -70.556 10.061 1.00 92.56 O ATOM 34515 CB ALA W 12 14.829 -72.878 7.625 1.00 92.81 C ATOM 34516 N THR W 13 13.448 -70.345 8.756 1.00 92.60 N ATOM 34517 CA THR W 13 13.282 -68.882 8.892 1.00 91.19 C ATOM 34518 C THR W 13 12.723 -68.462 10.265 1.00 90.52 C ATOM 34519 O THR W 13 13.072 -67.394 10.762 1.00 90.04 O ATOM 34520 CB THR W 13 12.359 -68.277 7.782 1.00 90.76 C ATOM 34521 OG1 THR W 13 11.022 -68.759 7.950 1.00 89.90 O ATOM 34522 CG2 THR W 13 12.859 -68.654 6.372 1.00 90.02 C ATOM 34523 N LEU W 14 11.835 -69.278 10.849 1.00 89.38 N ATOM 34524 CA LEU W 14 11.275 -68.992 12.179 1.00 88.98 C ATOM 34525 C LEU W 14 12.458 -68.982 13.157 1.00 89.48 C ATOM 34526 O LEU W 14 12.480 -68.227 14.130 1.00 90.13 O ATOM 34527 CB LEU W 14 10.270 -70.072 12.597 1.00 88.17 C ATOM 34528 CG LEU W 14 8.878 -69.592 13.030 1.00 87.83 C ATOM 34529 CD1 LEU W 14 8.136 -69.069 11.815 1.00 87.36 C ATOM 34530 CD2 LEU W 14 8.084 -70.722 13.681 1.00 87.77 C ATOM 34531 N PHE W 15 13.433 -69.845 12.875 1.00 89.99 N ATOM 34532 CA PHE W 15 14.658 -69.956 13.656 1.00 89.72 C ATOM 34533 C PHE W 15 15.557 -68.752 13.324 1.00 89.03 C ATOM 34534 O PHE W 15 16.001 -68.050 14.230 1.00 88.69 O ATOM 34535 CB PHE W 15 15.385 -71.264 13.309 1.00 91.26 C ATOM 34536 CG PHE W 15 16.636 -71.511 14.121 1.00 92.82 C ATOM 34537 CD1 PHE W 15 17.878 -71.059 13.674 1.00 92.72 C ATOM 34538 CD2 PHE W 15 16.561 -72.181 15.347 1.00 93.82 C ATOM 34539 CE1 PHE W 15 19.032 -71.265 14.440 1.00 93.71 C ATOM 34540 CE2 PHE W 15 17.705 -72.396 16.127 1.00 93.91 C ATOM 34541 CZ PHE W 15 18.947 -71.936 15.676 1.00 94.03 C ATOM 34542 N LYS W 16 15.816 -68.532 12.028 1.00 87.71 N ATOM 34543 CA LYS W 16 16.652 -67.424 11.527 1.00 86.54 C ATOM 34544 C LYS W 16 16.322 -66.096 12.208 1.00 86.33 C ATOM 34545 O LYS W 16 17.192 -65.428 12.790 1.00 86.44 O ATOM 34546 CB LYS W 16 16.468 -67.245 10.002 1.00 85.65 C ATOM 34547 CG LYS W 16 17.262 -68.208 9.112 1.00 85.61 C ATOM 34548 CD LYS W 16 17.137 -67.881 7.606 1.00 84.80 C ATOM 34549 CE LYS W 16 16.095 -68.750 6.884 1.00 85.02 C ATOM 34550 NZ LYS W 16 16.358 -70.230 6.888 1.00 85.27 N ATOM 34551 N THR W 17 15.043 -65.744 12.135 1.00 85.95 N ATOM 34552 CA THR W 17 14.523 -64.508 12.693 1.00 85.03 C ATOM 34553 C THR W 17 14.398 -64.431 14.220 1.00 85.51 C ATOM 34554 O THR W 17 14.679 -63.380 14.815 1.00 86.20 O ATOM 34555 CB THR W 17 13.137 -64.184 12.075 1.00 84.17 C ATOM 34556 OG1 THR W 17 12.183 -65.199 12.433 1.00 82.34 O ATOM 34557 CG2 THR W 17 13.261 -64.084 10.550 1.00 83.01 C ATOM 34558 N ARG W 18 14.056 -65.545 14.864 1.00 84.86 N ATOM 34559 CA ARG W 18 13.840 -65.521 16.308 1.00 84.40 C ATOM 34560 C ARG W 18 14.710 -66.384 17.234 1.00 84.53 C ATOM 34561 O ARG W 18 14.574 -66.300 18.458 1.00 84.79 O ATOM 34562 CB ARG W 18 12.348 -65.763 16.575 1.00 83.35 C ATOM 34563 CG ARG W 18 11.441 -64.925 15.658 1.00 81.90 C ATOM 34564 CD ARG W 18 9.987 -65.026 16.057 1.00 82.48 C ATOM 34565 NE ARG W 18 9.822 -64.765 17.487 1.00 84.03 N ATOM 34566 CZ ARG W 18 8.677 -64.897 18.158 1.00 85.68 C ATOM 34567 NH1 ARG W 18 7.566 -65.275 17.529 1.00 87.00 N ATOM 34568 NH2 ARG W 18 8.660 -64.741 19.480 1.00 86.04 N ATOM 34569 N CYS W 19 15.633 -67.161 16.666 1.00 85.02 N ATOM 34570 CA CYS W 19 16.530 -68.027 17.457 1.00 85.29 C ATOM 34571 C CYS W 19 17.984 -67.860 17.022 1.00 85.58 C ATOM 34572 O CYS W 19 18.876 -67.753 17.860 1.00 85.87 O ATOM 34573 CB CYS W 19 16.150 -69.514 17.314 1.00 85.83 C ATOM 34574 SG CYS W 19 14.385 -69.923 17.526 1.00 87.25 S ATOM 34575 N LEU W 20 18.201 -67.852 15.704 1.00 85.80 N ATOM 34576 CA LEU W 20 19.520 -67.718 15.073 1.00 86.46 C ATOM 34577 C LEU W 20 20.416 -66.667 15.705 1.00 88.10 C ATOM 34578 O LEU W 20 21.623 -66.875 15.849 1.00 87.70 O ATOM 34579 CB LEU W 20 19.364 -67.426 13.573 1.00 85.26 C ATOM 34580 CG LEU W 20 20.611 -67.216 12.695 1.00 83.88 C ATOM 34581 CD1 LEU W 20 21.517 -68.431 12.762 1.00 83.79 C ATOM 34582 CD2 LEU W 20 20.213 -66.955 11.252 1.00 83.05 C ATOM 34583 N GLN W 21 19.828 -65.539 16.089 1.00 90.78 N ATOM 34584 CA GLN W 21 20.602 -64.462 16.702 1.00 93.88 C ATOM 34585 C GLN W 21 21.060 -64.750 18.143 1.00 95.09 C ATOM 34586 O GLN W 21 21.285 -63.817 18.923 1.00 95.62 O ATOM 34587 CB GLN W 21 19.846 -63.124 16.634 1.00 94.88 C ATOM 34588 CG GLN W 21 20.304 -62.177 15.500 1.00 95.97 C ATOM 34589 CD GLN W 21 19.762 -62.561 14.121 1.00 96.26 C ATOM 34590 OE1 GLN W 21 18.719 -62.052 13.688 1.00 95.95 O ATOM 34591 NE2 GLN W 21 20.489 -63.430 13.412 1.00 96.79 N ATOM 34592 N CYS W 22 21.241 -66.036 18.468 1.00 95.71 N ATOM 34593 CA CYS W 22 21.685 -66.491 19.798 1.00 95.98 C ATOM 34594 C CYS W 22 22.098 -67.961 19.786 1.00 96.33 C ATOM 34595 O CYS W 22 22.929 -68.404 20.592 1.00 96.29 O ATOM 34596 CB CYS W 22 20.571 -66.321 20.835 1.00 95.82 C ATOM 34597 SG CYS W 22 20.445 -64.677 21.617 1.00 96.64 S ATOM 34598 N HIS W 23 21.499 -68.720 18.875 1.00 97.10 N ATOM 34599 CA HIS W 23 21.762 -70.148 18.757 1.00 97.30 C ATOM 34600 C HIS W 23 22.328 -70.578 17.399 1.00 98.03 C ATOM 34601 O HIS W 23 22.035 -69.981 16.358 1.00 98.21 O ATOM 34602 CB HIS W 23 20.477 -70.937 19.076 1.00 96.31 C ATOM 34603 CG HIS W 23 20.091 -70.907 20.522 1.00 94.19 C ATOM 34604 ND1 HIS W 23 20.573 -71.782 21.466 1.00 94.08 N ATOM 34605 CD2 HIS W 23 19.231 -70.102 21.185 1.00 93.48 C ATOM 34606 CE1 HIS W 23 20.010 -71.486 22.641 1.00 93.40 C ATOM 34607 NE2 HIS W 23 19.181 -70.473 22.525 1.00 93.07 N ATOM 34608 N THR W 24 23.152 -71.621 17.444 1.00 98.99 N ATOM 34609 CA THR W 24 23.787 -72.202 16.262 1.00 99.72 C ATOM 34610 C THR W 24 23.391 -73.684 16.207 1.00100.19 C ATOM 34611 O THR W 24 23.491 -74.406 17.205 1.00100.17 O ATOM 34612 CB THR W 24 25.328 -72.047 16.320 1.00 99.51 C ATOM 34613 OG1 THR W 24 25.778 -72.190 17.674 1.00 99.61 O ATOM 34614 CG2 THR W 24 25.748 -70.683 15.775 1.00 98.78 C ATOM 34615 N VAL W 25 22.919 -74.125 15.044 1.00100.05 N ATOM 34616 CA VAL W 25 22.467 -75.509 14.884 1.00100.20 C ATOM 34617 C VAL W 25 23.457 -76.560 14.366 1.00100.92 C ATOM 34618 O VAL W 25 23.235 -77.757 14.569 1.00102.02 O ATOM 34619 CB VAL W 25 21.187 -75.589 14.028 1.00 99.75 C ATOM 34620 CG1 VAL W 25 19.993 -75.172 14.862 1.00 99.29 C ATOM 34621 CG2 VAL W 25 21.324 -74.685 12.799 1.00 99.06 C ATOM 34622 N GLU W 26 24.529 -76.123 13.701 1.00101.33 N ATOM 34623 CA GLU W 26 25.538 -77.037 13.143 1.00101.26 C ATOM 34624 C GLU W 26 26.448 -77.706 14.187 1.00100.88 C ATOM 34625 O GLU W 26 26.585 -77.213 15.311 1.00100.90 O ATOM 34626 CB GLU W 26 26.412 -76.343 12.078 1.00101.86 C ATOM 34627 CG GLU W 26 25.881 -75.016 11.569 1.00102.39 C ATOM 34628 CD GLU W 26 26.592 -73.826 12.207 1.00102.35 C ATOM 34629 OE1 GLU W 26 26.292 -73.505 13.380 1.00102.92 O ATOM 34630 OE2 GLU W 26 27.447 -73.207 11.532 1.00101.90 O ATOM 34631 N LYS W 27 27.060 -78.826 13.786 1.00 99.65 N ATOM 34632 CA LYS W 27 27.971 -79.616 14.629 1.00 99.06 C ATOM 34633 C LYS W 27 29.091 -78.802 15.326 1.00 99.20 C ATOM 34634 O LYS W 27 29.476 -77.717 14.863 1.00 98.79 O ATOM 34635 CB LYS W 27 28.563 -80.794 13.813 1.00 98.44 C ATOM 34636 CG LYS W 27 30.017 -81.220 14.128 1.00 96.47 C ATOM 34637 CD LYS W 27 30.164 -82.002 15.437 1.00 94.61 C ATOM 34638 CE LYS W 27 31.631 -82.392 15.652 1.00 93.03 C ATOM 34639 NZ LYS W 27 31.906 -82.989 16.999 1.00 91.58 N ATOM 34640 N GLY W 28 29.538 -79.309 16.479 1.00 99.80 N ATOM 34641 CA GLY W 28 30.595 -78.679 17.245 1.00100.46 C ATOM 34642 C GLY W 28 30.126 -78.140 18.588 1.00100.57 C ATOM 34643 O GLY W 28 29.422 -78.817 19.346 1.00100.28 O ATOM 34644 N GLY W 29 30.542 -76.911 18.881 1.00100.32 N ATOM 34645 CA GLY W 29 30.145 -76.265 20.113 1.00101.22 C ATOM 34646 C GLY W 29 30.259 -74.755 20.097 1.00101.50 C ATOM 34647 O GLY W 29 30.789 -74.211 21.070 1.00101.74 O ATOM 34648 N PRO W 30 29.828 -74.037 19.021 1.00101.92 N ATOM 34649 CA PRO W 30 29.907 -72.561 18.944 1.00101.73 C ATOM 34650 C PRO W 30 28.824 -71.818 19.767 1.00102.17 C ATOM 34651 O PRO W 30 27.834 -71.307 19.218 1.00102.57 O ATOM 34652 CB PRO W 30 29.790 -72.291 17.438 1.00101.59 C ATOM 34653 CG PRO W 30 28.896 -73.410 16.954 1.00101.14 C ATOM 34654 CD PRO W 30 29.431 -74.609 17.715 1.00101.55 C ATOM 34655 N HIS W 31 29.038 -71.749 21.084 1.00102.12 N ATOM 34656 CA HIS W 31 28.106 -71.099 22.008 1.00101.76 C ATOM 34657 C HIS W 31 28.025 -69.576 21.860 1.00100.80 C ATOM 34658 O HIS W 31 29.046 -68.881 21.765 1.00101.34 O ATOM 34659 CB HIS W 31 28.476 -71.410 23.473 1.00101.94 C ATOM 34660 CG HIS W 31 28.671 -72.866 23.757 1.00102.88 C ATOM 34661 ND1 HIS W 31 27.634 -73.775 23.755 1.00103.54 N ATOM 34662 CD2 HIS W 31 29.790 -73.574 24.038 1.00103.23 C ATOM 34663 CE1 HIS W 31 28.107 -74.980 24.026 1.00103.66 C ATOM 34664 NE2 HIS W 31 29.413 -74.885 24.201 1.00103.72 N ATOM 34665 N LYS W 32 26.798 -69.063 21.845 1.00 99.17 N ATOM 34666 CA LYS W 32 26.567 -67.619 21.769 1.00 97.81 C ATOM 34667 C LYS W 32 25.834 -67.227 23.063 1.00 96.52 C ATOM 34668 O LYS W 32 26.255 -67.662 24.147 1.00 96.59 O ATOM 34669 CB LYS W 32 25.800 -67.248 20.495 1.00 98.38 C ATOM 34670 CG LYS W 32 26.618 -67.498 19.214 1.00 98.72 C ATOM 34671 CD LYS W 32 26.008 -66.824 17.975 1.00 98.58 C ATOM 34672 CE LYS W 32 24.744 -67.532 17.509 1.00 99.12 C ATOM 34673 NZ LYS W 32 24.174 -66.910 16.275 1.00 97.95 N ATOM 34674 N VAL W 33 24.763 -66.430 22.988 1.00 94.71 N ATOM 34675 CA VAL W 33 24.028 -66.064 24.215 1.00 92.52 C ATOM 34676 C VAL W 33 23.465 -67.359 24.830 1.00 91.78 C ATOM 34677 O VAL W 33 23.398 -67.518 26.054 1.00 90.57 O ATOM 34678 CB VAL W 33 22.909 -65.019 23.938 1.00 91.97 C ATOM 34679 CG1 VAL W 33 22.265 -64.560 25.255 1.00 90.93 C ATOM 34680 CG2 VAL W 33 23.499 -63.820 23.197 1.00 90.87 C ATOM 34681 N GLY W 34 23.098 -68.282 23.939 1.00 90.79 N ATOM 34682 CA GLY W 34 22.605 -69.600 24.311 1.00 90.76 C ATOM 34683 C GLY W 34 23.608 -70.641 23.789 1.00 90.01 C ATOM 34684 O GLY W 34 24.353 -70.363 22.833 1.00 90.02 O ATOM 34685 N PRO W 35 23.611 -71.871 24.343 1.00 89.38 N ATOM 34686 CA PRO W 35 24.544 -72.913 23.897 1.00 89.50 C ATOM 34687 C PRO W 35 24.174 -73.451 22.514 1.00 90.51 C ATOM 34688 O PRO W 35 23.000 -73.438 22.133 1.00 91.15 O ATOM 34689 CB PRO W 35 24.357 -73.993 24.948 1.00 89.25 C ATOM 34690 CG PRO W 35 22.888 -73.917 25.220 1.00 88.53 C ATOM 34691 CD PRO W 35 22.648 -72.419 25.318 1.00 89.08 C ATOM 34692 N ASN W 36 25.176 -73.869 21.743 1.00 91.61 N ATOM 34693 CA ASN W 36 24.891 -74.422 20.425 1.00 92.78 C ATOM 34694 C ASN W 36 24.084 -75.717 20.652 1.00 93.89 C ATOM 34695 O ASN W 36 24.370 -76.512 21.565 1.00 93.65 O ATOM 34696 CB ASN W 36 26.182 -74.645 19.617 1.00 92.41 C ATOM 34697 CG ASN W 36 26.644 -76.089 19.620 1.00 92.79 C ATOM 34698 OD1 ASN W 36 27.236 -76.566 20.599 1.00 92.48 O ATOM 34699 ND2 ASN W 36 26.375 -76.798 18.518 1.00 92.39 N ATOM 34700 N LEU W 37 23.076 -75.915 19.809 1.00 95.21 N ATOM 34701 CA LEU W 37 22.156 -77.044 19.949 1.00 96.40 C ATOM 34702 C LEU W 37 22.310 -78.285 19.045 1.00 97.42 C ATOM 34703 O LEU W 37 21.301 -78.837 18.600 1.00 98.00 O ATOM 34704 CB LEU W 37 20.708 -76.514 19.848 1.00 96.53 C ATOM 34705 CG LEU W 37 20.282 -75.264 20.647 1.00 95.98 C ATOM 34706 CD1 LEU W 37 19.065 -74.617 19.988 1.00 95.53 C ATOM 34707 CD2 LEU W 37 19.998 -75.600 22.118 1.00 95.06 C ATOM 34708 N HIS W 38 23.531 -78.753 18.784 1.00 98.47 N ATOM 34709 CA HIS W 38 23.655 -79.952 17.942 1.00 99.83 C ATOM 34710 C HIS W 38 23.632 -81.265 18.749 1.00 99.37 C ATOM 34711 O HIS W 38 24.642 -81.686 19.325 1.00 98.91 O ATOM 34712 CB HIS W 38 24.880 -79.904 17.020 1.00101.68 C ATOM 34713 CG HIS W 38 24.789 -80.851 15.859 1.00104.11 C ATOM 34714 ND1 HIS W 38 24.475 -80.435 14.582 1.00105.39 N ATOM 34715 CD2 HIS W 38 24.965 -82.192 15.782 1.00105.00 C ATOM 34716 CE1 HIS W 38 24.457 -81.475 13.768 1.00105.66 C ATOM 34717 NE2 HIS W 38 24.751 -82.555 14.471 1.00105.94 N ATOM 34718 N GLY W 39 22.482 -81.935 18.711 1.00 98.39 N ATOM 34719 CA GLY W 39 22.299 -83.173 19.445 1.00 97.89 C ATOM 34720 C GLY W 39 21.594 -82.909 20.766 1.00 96.95 C ATOM 34721 O GLY W 39 21.813 -83.623 21.747 1.00 97.12 O ATOM 34722 N ILE W 40 20.752 -81.875 20.790 1.00 97.34 N ATOM 34723 CA ILE W 40 20.001 -81.489 21.989 1.00 97.00 C ATOM 34724 C ILE W 40 18.784 -82.394 22.258 1.00 97.06 C ATOM 34725 O ILE W 40 18.318 -82.518 23.401 1.00 96.29 O ATOM 34726 CB ILE W 40 19.561 -79.998 21.919 1.00 96.96 C ATOM 34727 CG1 ILE W 40 19.024 -79.532 23.283 1.00 97.04 C ATOM 34728 CG2 ILE W 40 18.498 -79.801 20.816 1.00 97.08 C ATOM 34729 CD1 ILE W 40 19.974 -79.769 24.459 1.00 97.22 C ATOM 34730 N PHE W 41 18.275 -83.027 21.201 1.00 96.80 N ATOM 34731 CA PHE W 41 17.139 -83.942 21.328 1.00 96.11 C ATOM 34732 C PHE W 41 17.598 -85.293 21.872 1.00 95.51 C ATOM 34733 O PHE W 41 18.509 -85.921 21.317 1.00 95.42 O ATOM 34734 CB PHE W 41 16.420 -84.114 19.987 1.00 95.92 C ATOM 34735 CG PHE W 41 15.341 -83.099 19.755 1.00 95.88 C ATOM 34736 CD1 PHE W 41 15.429 -82.188 18.703 1.00 96.19 C ATOM 34737 CD2 PHE W 41 14.227 -83.060 20.593 1.00 95.91 C ATOM 34738 CE1 PHE W 41 14.419 -81.252 18.486 1.00 96.94 C ATOM 34739 CE2 PHE W 41 13.213 -82.132 20.390 1.00 96.19 C ATOM 34740 CZ PHE W 41 13.305 -81.225 19.334 1.00 96.88 C ATOM 34741 N GLY W 42 16.969 -85.720 22.967 1.00 94.80 N ATOM 34742 CA GLY W 42 17.329 -86.974 23.607 1.00 93.88 C ATOM 34743 C GLY W 42 18.377 -86.723 24.678 1.00 92.94 C ATOM 34744 O GLY W 42 18.599 -87.556 25.558 1.00 93.20 O ATOM 34745 N ARG W 43 19.062 -85.589 24.559 1.00 91.99 N ATOM 34746 CA ARG W 43 20.080 -85.178 25.517 1.00 91.04 C ATOM 34747 C ARG W 43 19.328 -84.524 26.680 1.00 90.29 C ATOM 34748 O ARG W 43 18.136 -84.231 26.563 1.00 89.53 O ATOM 34749 CB ARG W 43 21.041 -84.176 24.847 1.00 90.77 C ATOM 34750 CG ARG W 43 22.137 -83.619 25.747 1.00 90.40 C ATOM 34751 CD ARG W 43 23.282 -82.968 24.956 1.00 90.03 C ATOM 34752 NE ARG W 43 22.929 -81.699 24.315 1.00 89.60 N ATOM 34753 CZ ARG W 43 23.689 -81.081 23.409 1.00 89.99 C ATOM 34754 NH1 ARG W 43 23.292 -79.929 22.878 1.00 90.41 N ATOM 34755 NH2 ARG W 43 24.848 -81.611 23.027 1.00 89.43 N ATOM 34756 N HIS W 44 19.992 -84.361 27.818 1.00 89.91 N ATOM 34757 CA HIS W 44 19.356 -83.712 28.958 1.00 89.83 C ATOM 34758 C HIS W 44 19.505 -82.184 28.863 1.00 90.38 C ATOM 34759 O HIS W 44 20.214 -81.667 27.985 1.00 90.76 O ATOM 34760 CB HIS W 44 19.933 -84.244 30.267 1.00 89.10 C ATOM 34761 CG HIS W 44 19.115 -85.330 30.886 1.00 87.97 C ATOM 34762 ND1 HIS W 44 19.627 -86.579 31.165 1.00 87.55 N ATOM 34763 CD2 HIS W 44 17.837 -85.341 31.333 1.00 87.62 C ATOM 34764 CE1 HIS W 44 18.705 -87.311 31.763 1.00 87.15 C ATOM 34765 NE2 HIS W 44 17.608 -86.584 31.878 1.00 86.84 N ATOM 34766 N SER W 45 18.815 -81.459 29.739 1.00 90.74 N ATOM 34767 CA SER W 45 18.884 -79.998 29.710 1.00 91.29 C ATOM 34768 C SER W 45 20.099 -79.439 30.453 1.00 91.89 C ATOM 34769 O SER W 45 20.206 -79.547 31.681 1.00 91.82 O ATOM 34770 CB SER W 45 17.585 -79.376 30.239 1.00 91.20 C ATOM 34771 OG SER W 45 17.291 -79.840 31.542 1.00 91.66 O ATOM 34772 N GLY W 46 21.024 -78.870 29.682 1.00 92.28 N ATOM 34773 CA GLY W 46 22.235 -78.286 30.238 1.00 93.23 C ATOM 34774 C GLY W 46 23.438 -79.211 30.197 1.00 93.70 C ATOM 34775 O GLY W 46 24.190 -79.298 31.172 1.00 93.69 O ATOM 34776 N GLN W 47 23.659 -79.854 29.051 1.00 94.98 N ATOM 34777 CA GLN W 47 24.768 -80.800 28.916 1.00 95.53 C ATOM 34778 C GLN W 47 25.952 -80.306 28.072 1.00 95.78 C ATOM 34779 O GLN W 47 27.110 -80.498 28.462 1.00 96.10 O ATOM 34780 CB GLN W 47 24.263 -82.144 28.355 1.00 95.40 C ATOM 34781 CG GLN W 47 22.904 -82.648 28.903 1.00 95.47 C ATOM 34782 CD GLN W 47 22.899 -82.978 30.401 1.00 95.59 C ATOM 34783 OE1 GLN W 47 22.193 -82.337 31.188 1.00 95.21 O ATOM 34784 NE2 GLN W 47 23.637 -84.019 30.786 1.00 94.81 N ATOM 34785 N ALA W 48 25.657 -79.689 26.923 1.00 95.69 N ATOM 34786 CA ALA W 48 26.683 -79.186 25.993 1.00 95.40 C ATOM 34787 C ALA W 48 27.843 -78.445 26.677 1.00 95.46 C ATOM 34788 O ALA W 48 27.662 -77.356 27.249 1.00 94.98 O ATOM 34789 CB ALA W 48 26.039 -78.305 24.915 1.00 95.24 C ATOM 34790 N GLU W 49 29.025 -79.065 26.613 1.00 96.07 N ATOM 34791 CA GLU W 49 30.247 -78.533 27.226 1.00 96.87 C ATOM 34792 C GLU W 49 30.843 -77.264 26.580 1.00 96.53 C ATOM 34793 O GLU W 49 30.815 -77.088 25.347 1.00 96.10 O ATOM 34794 CB GLU W 49 31.320 -79.629 27.319 1.00 97.26 C ATOM 34795 CG GLU W 49 31.813 -80.149 25.970 1.00 97.88 C ATOM 34796 CD GLU W 49 33.228 -80.713 26.029 1.00 98.14 C ATOM 34797 OE1 GLU W 49 34.053 -80.221 26.836 1.00 97.90 O ATOM 34798 OE2 GLU W 49 33.520 -81.645 25.248 1.00 98.18 O ATOM 34799 N GLY W 50 31.443 -76.432 27.439 1.00 96.05 N ATOM 34800 CA GLY W 50 32.046 -75.173 27.023 1.00 94.96 C ATOM 34801 C GLY W 50 31.089 -74.022 27.283 1.00 93.87 C ATOM 34802 O GLY W 50 31.395 -72.855 27.019 1.00 93.16 O ATOM 34803 N TYR W 51 29.910 -74.386 27.787 1.00 93.31 N ATOM 34804 CA TYR W 51 28.845 -73.444 28.097 1.00 92.39 C ATOM 34805 C TYR W 51 28.514 -73.431 29.584 1.00 91.94 C ATOM 34806 O TYR W 51 28.506 -74.477 30.233 1.00 92.01 O ATOM 34807 CB TYR W 51 27.577 -73.778 27.305 1.00 91.57 C ATOM 34808 CG TYR W 51 26.535 -72.700 27.436 1.00 90.62 C ATOM 34809 CD1 TYR W 51 26.592 -71.558 26.640 1.00 91.07 C ATOM 34810 CD2 TYR W 51 25.532 -72.786 28.397 1.00 89.86 C ATOM 34811 CE1 TYR W 51 25.680 -70.523 26.799 1.00 91.14 C ATOM 34812 CE2 TYR W 51 24.607 -71.752 28.569 1.00 90.74 C ATOM 34813 CZ TYR W 51 24.689 -70.622 27.766 1.00 91.23 C ATOM 34814 OH TYR W 51 23.793 -69.584 27.923 1.00 91.64 O ATOM 34815 N SER W 52 28.232 -72.239 30.110 1.00 91.52 N ATOM 34816 CA SER W 52 27.884 -72.073 31.521 1.00 90.58 C ATOM 34817 C SER W 52 26.392 -71.792 31.702 1.00 89.74 C ATOM 34818 O SER W 52 25.958 -70.635 31.806 1.00 88.39 O ATOM 34819 CB SER W 52 28.730 -70.970 32.175 1.00 90.80 C ATOM 34820 OG SER W 52 30.071 -71.395 32.373 1.00 90.86 O ATOM 34821 N TYR W 53 25.619 -72.879 31.707 1.00 89.29 N ATOM 34822 CA TYR W 53 24.166 -72.832 31.887 1.00 89.03 C ATOM 34823 C TYR W 53 23.850 -72.318 33.296 1.00 88.56 C ATOM 34824 O TYR W 53 24.692 -72.403 34.202 1.00 88.97 O ATOM 34825 CB TYR W 53 23.550 -74.235 31.734 1.00 88.33 C ATOM 34826 CG TYR W 53 23.666 -74.887 30.372 1.00 87.43 C ATOM 34827 CD1 TYR W 53 22.634 -74.779 29.439 1.00 87.00 C ATOM 34828 CD2 TYR W 53 24.785 -75.648 30.031 1.00 87.08 C ATOM 34829 CE1 TYR W 53 22.713 -75.415 28.200 1.00 86.96 C ATOM 34830 CE2 TYR W 53 24.874 -76.290 28.789 1.00 86.78 C ATOM 34831 CZ TYR W 53 23.833 -76.171 27.883 1.00 86.87 C ATOM 34832 OH TYR W 53 23.893 -76.819 26.671 1.00 86.54 O ATOM 34833 N THR W 54 22.650 -71.773 33.482 1.00 87.92 N ATOM 34834 CA THR W 54 22.263 -71.297 34.804 1.00 87.36 C ATOM 34835 C THR W 54 21.942 -72.515 35.669 1.00 87.58 C ATOM 34836 O THR W 54 21.764 -73.629 35.164 1.00 86.78 O ATOM 34837 CB THR W 54 21.024 -70.364 34.766 1.00 86.80 C ATOM 34838 OG1 THR W 54 19.901 -71.069 34.226 1.00 87.07 O ATOM 34839 CG2 THR W 54 21.304 -69.136 33.927 1.00 87.07 C ATOM 34840 N ASP W 55 21.947 -72.308 36.979 1.00 88.27 N ATOM 34841 CA ASP W 55 21.629 -73.357 37.944 1.00 88.94 C ATOM 34842 C ASP W 55 20.258 -73.975 37.593 1.00 89.57 C ATOM 34843 O ASP W 55 20.085 -75.198 37.655 1.00 89.18 O ATOM 34844 CB ASP W 55 21.633 -72.730 39.358 1.00 89.35 C ATOM 34845 CG ASP W 55 20.926 -73.588 40.416 1.00 90.32 C ATOM 34846 OD1 ASP W 55 21.558 -74.524 40.958 1.00 90.94 O ATOM 34847 OD2 ASP W 55 19.747 -73.296 40.740 1.00 90.20 O ATOM 34848 N ALA W 56 19.334 -73.124 37.132 1.00 90.23 N ATOM 34849 CA ALA W 56 17.959 -73.505 36.765 1.00 90.57 C ATOM 34850 C ALA W 56 17.775 -74.531 35.637 1.00 90.54 C ATOM 34851 O ALA W 56 16.926 -75.422 35.753 1.00 90.47 O ATOM 34852 CB ALA W 56 17.130 -72.252 36.472 1.00 90.77 C ATOM 34853 N ASN W 57 18.533 -74.383 34.546 1.00 90.44 N ATOM 34854 CA ASN W 57 18.467 -75.300 33.390 1.00 90.45 C ATOM 34855 C ASN W 57 18.923 -76.733 33.779 1.00 90.04 C ATOM 34856 O ASN W 57 18.227 -77.713 33.492 1.00 90.50 O ATOM 34857 CB ASN W 57 19.331 -74.747 32.230 1.00 90.74 C ATOM 34858 CG ASN W 57 18.726 -75.007 30.833 1.00 90.51 C ATOM 34859 OD1 ASN W 57 18.435 -76.148 30.462 1.00 90.40 O ATOM 34860 ND2 ASN W 57 18.583 -73.940 30.042 1.00 90.45 N ATOM 34861 N ILE W 58 20.071 -76.836 34.453 1.00 89.36 N ATOM 34862 CA ILE W 58 20.626 -78.119 34.903 1.00 89.07 C ATOM 34863 C ILE W 58 19.696 -78.797 35.912 1.00 89.34 C ATOM 34864 O ILE W 58 19.398 -79.985 35.790 1.00 89.25 O ATOM 34865 CB ILE W 58 22.040 -77.920 35.541 1.00 88.65 C ATOM 34866 CG1 ILE W 58 23.125 -77.994 34.468 1.00 88.40 C ATOM 34867 CG2 ILE W 58 22.325 -78.969 36.608 1.00 88.65 C ATOM 34868 CD1 ILE W 58 23.034 -76.919 33.425 1.00 88.58 C ATOM 34869 N LYS W 59 19.259 -78.015 36.900 1.00 89.87 N ATOM 34870 CA LYS W 59 18.361 -78.446 37.980 1.00 90.59 C ATOM 34871 C LYS W 59 17.104 -79.217 37.549 1.00 91.19 C ATOM 34872 O LYS W 59 16.711 -80.191 38.203 1.00 90.82 O ATOM 34873 CB LYS W 59 17.925 -77.223 38.800 1.00 90.43 C ATOM 34874 CG LYS W 59 18.918 -76.764 39.859 1.00 89.85 C ATOM 34875 CD LYS W 59 18.594 -77.379 41.216 1.00 88.78 C ATOM 34876 CE LYS W 59 19.340 -76.687 42.354 1.00 87.86 C ATOM 34877 NZ LYS W 59 18.760 -77.046 43.684 1.00 86.49 N ATOM 34878 N LYS W 60 16.463 -78.755 36.474 1.00 92.29 N ATOM 34879 CA LYS W 60 15.246 -79.394 35.973 1.00 93.23 C ATOM 34880 C LYS W 60 15.506 -80.739 35.278 1.00 93.25 C ATOM 34881 O LYS W 60 14.617 -81.595 35.216 1.00 93.14 O ATOM 34882 CB LYS W 60 14.468 -78.444 35.047 1.00 94.02 C ATOM 34883 CG LYS W 60 12.993 -78.841 34.867 1.00 94.38 C ATOM 34884 CD LYS W 60 12.309 -79.037 36.231 1.00 94.75 C ATOM 34885 CE LYS W 60 11.338 -80.221 36.203 1.00 95.30 C ATOM 34886 NZ LYS W 60 10.877 -80.635 37.566 1.00 93.99 N ATOM 34887 N ASN W 61 16.723 -80.902 34.759 1.00 93.20 N ATOM 34888 CA ASN W 61 17.155 -82.127 34.085 1.00 93.09 C ATOM 34889 C ASN W 61 16.121 -82.691 33.107 1.00 92.25 C ATOM 34890 O ASN W 61 15.737 -83.862 33.180 1.00 92.11 O ATOM 34891 CB ASN W 61 17.530 -83.183 35.124 1.00 94.35 C ATOM 34892 CG ASN W 61 18.521 -84.184 34.589 1.00 96.02 C ATOM 34893 OD1 ASN W 61 18.499 -85.360 34.959 1.00 97.17 O ATOM 34894 ND2 ASN W 61 19.411 -83.722 33.711 1.00 97.14 N ATOM 34895 N VAL W 62 15.677 -81.834 32.197 1.00 91.54 N ATOM 34896 CA VAL W 62 14.681 -82.196 31.198 1.00 90.55 C ATOM 34897 C VAL W 62 15.259 -83.042 30.057 1.00 89.93 C ATOM 34898 O VAL W 62 16.256 -82.660 29.437 1.00 89.93 O ATOM 34899 CB VAL W 62 14.053 -80.921 30.576 1.00 90.32 C ATOM 34900 CG1 VAL W 62 12.934 -81.295 29.627 1.00 90.32 C ATOM 34901 CG2 VAL W 62 13.545 -79.989 31.665 1.00 90.63 C ATOM 34902 N LEU W 63 14.648 -84.200 29.805 1.00 89.18 N ATOM 34903 CA LEU W 63 15.083 -85.047 28.696 1.00 88.93 C ATOM 34904 C LEU W 63 14.413 -84.409 27.477 1.00 89.11 C ATOM 34905 O LEU W 63 13.183 -84.308 27.407 1.00 89.07 O ATOM 34906 CB LEU W 63 14.612 -86.495 28.879 1.00 88.69 C ATOM 34907 CG LEU W 63 15.355 -87.601 28.101 1.00 88.51 C ATOM 34908 CD1 LEU W 63 15.038 -87.570 26.603 1.00 88.57 C ATOM 34909 CD2 LEU W 63 16.855 -87.473 28.335 1.00 87.48 C ATOM 34910 N TRP W 64 15.225 -83.959 26.528 1.00 89.03 N ATOM 34911 CA TRP W 64 14.703 -83.290 25.346 1.00 88.48 C ATOM 34912 C TRP W 64 14.058 -84.121 24.253 1.00 88.17 C ATOM 34913 O TRP W 64 14.665 -85.024 23.677 1.00 86.92 O ATOM 34914 CB TRP W 64 15.756 -82.359 24.763 1.00 88.52 C ATOM 34915 CG TRP W 64 16.019 -81.175 25.645 1.00 88.58 C ATOM 34916 CD1 TRP W 64 17.233 -80.746 26.095 1.00 88.29 C ATOM 34917 CD2 TRP W 64 15.046 -80.258 26.172 1.00 88.36 C ATOM 34918 NE1 TRP W 64 17.082 -79.617 26.863 1.00 88.59 N ATOM 34919 CE2 TRP W 64 15.751 -79.292 26.928 1.00 88.01 C ATOM 34920 CE3 TRP W 64 13.648 -80.154 26.074 1.00 88.56 C ATOM 34921 CZ2 TRP W 64 15.109 -78.230 27.585 1.00 87.85 C ATOM 34922 CZ3 TRP W 64 13.005 -79.093 26.730 1.00 88.51 C ATOM 34923 CH2 TRP W 64 13.742 -78.146 27.475 1.00 87.89 C ATOM 34924 N ASP W 65 12.807 -83.763 23.980 1.00 88.78 N ATOM 34925 CA ASP W 65 11.971 -84.399 22.970 1.00 89.70 C ATOM 34926 C ASP W 65 10.972 -83.362 22.418 1.00 90.52 C ATOM 34927 O ASP W 65 10.772 -82.296 23.009 1.00 90.13 O ATOM 34928 CB ASP W 65 11.235 -85.627 23.555 1.00 88.61 C ATOM 34929 CG ASP W 65 10.301 -85.268 24.718 1.00 87.54 C ATOM 34930 OD1 ASP W 65 10.708 -84.482 25.597 1.00 87.46 O ATOM 34931 OD2 ASP W 65 9.160 -85.791 24.759 1.00 86.18 O ATOM 34932 N GLU W 66 10.393 -83.681 21.262 1.00 91.66 N ATOM 34933 CA GLU W 66 9.417 -82.829 20.580 1.00 92.98 C ATOM 34934 C GLU W 66 8.325 -82.248 21.488 1.00 93.89 C ATOM 34935 O GLU W 66 7.944 -81.089 21.330 1.00 94.76 O ATOM 34936 CB GLU W 66 8.757 -83.611 19.438 1.00 93.73 C ATOM 34937 CG GLU W 66 9.599 -83.785 18.167 1.00 94.74 C ATOM 34938 CD GLU W 66 10.842 -84.662 18.320 1.00 95.30 C ATOM 34939 OE1 GLU W 66 10.926 -85.490 19.260 1.00 94.57 O ATOM 34940 OE2 GLU W 66 11.742 -84.524 17.461 1.00 95.71 O ATOM 34941 N ASN W 67 7.830 -83.051 22.431 1.00 94.61 N ATOM 34942 CA ASN W 67 6.776 -82.623 23.365 1.00 95.49 C ATOM 34943 C ASN W 67 7.187 -81.718 24.543 1.00 96.80 C ATOM 34944 O ASN W 67 6.348 -80.999 25.108 1.00 97.24 O ATOM 34945 CB ASN W 67 6.003 -83.837 23.870 1.00 94.63 C ATOM 34946 CG ASN W 67 4.732 -84.070 23.088 1.00 94.33 C ATOM 34947 OD1 ASN W 67 4.568 -85.098 22.418 1.00 92.99 O ATOM 34948 ND2 ASN W 67 3.814 -83.114 23.173 1.00 93.94 N ATOM 34949 N ASN W 68 8.451 -81.813 24.957 1.00 97.46 N ATOM 34950 CA ASN W 68 8.983 -80.976 26.040 1.00 97.09 C ATOM 34951 C ASN W 68 9.429 -79.671 25.401 1.00 96.38 C ATOM 34952 O ASN W 68 9.268 -78.590 25.973 1.00 95.92 O ATOM 34953 CB ASN W 68 10.194 -81.637 26.707 1.00 98.14 C ATOM 34954 CG ASN W 68 9.825 -82.420 27.953 1.00 99.37 C ATOM 34955 OD1 ASN W 68 8.835 -82.118 28.627 1.00100.28 O ATOM 34956 ND2 ASN W 68 10.631 -83.426 28.277 1.00 99.91 N ATOM 34957 N MET W 69 10.028 -79.807 24.217 1.00 95.43 N ATOM 34958 CA MET W 69 10.519 -78.689 23.421 1.00 94.48 C ATOM 34959 C MET W 69 9.356 -77.747 23.086 1.00 94.65 C ATOM 34960 O MET W 69 9.490 -76.526 23.205 1.00 95.24 O ATOM 34961 CB MET W 69 11.157 -79.217 22.130 1.00 93.42 C ATOM 34962 CG MET W 69 12.001 -78.207 21.380 1.00 91.65 C ATOM 34963 SD MET W 69 13.393 -77.665 22.367 1.00 89.47 S ATOM 34964 CE MET W 69 14.343 -79.206 22.493 1.00 89.39 C ATOM 34965 N SER W 70 8.212 -78.322 22.703 1.00 94.30 N ATOM 34966 CA SER W 70 7.009 -77.554 22.355 1.00 93.66 C ATOM 34967 C SER W 70 6.335 -76.890 23.571 1.00 93.31 C ATOM 34968 O SER W 70 5.577 -75.926 23.415 1.00 92.89 O ATOM 34969 CB SER W 70 6.003 -78.447 21.622 1.00 93.11 C ATOM 34970 OG SER W 70 4.983 -77.668 21.026 1.00 93.42 O ATOM 34971 N GLU W 71 6.612 -77.419 24.768 1.00 93.03 N ATOM 34972 CA GLU W 71 6.054 -76.887 26.018 1.00 91.95 C ATOM 34973 C GLU W 71 6.997 -75.870 26.678 1.00 90.49 C ATOM 34974 O GLU W 71 6.591 -75.092 27.554 1.00 89.94 O ATOM 34975 CB GLU W 71 5.726 -78.030 26.985 1.00 92.50 C ATOM 34976 CG GLU W 71 4.443 -77.799 27.769 1.00 94.35 C ATOM 34977 CD GLU W 71 3.284 -77.318 26.878 1.00 95.48 C ATOM 34978 OE1 GLU W 71 2.946 -76.111 26.936 1.00 95.62 O ATOM 34979 OE2 GLU W 71 2.717 -78.142 26.114 1.00 95.30 O ATOM 34980 N TYR W 72 8.265 -75.921 26.272 1.00 89.05 N ATOM 34981 CA TYR W 72 9.288 -75.006 26.760 1.00 87.35 C ATOM 34982 C TYR W 72 9.150 -73.744 25.920 1.00 86.38 C ATOM 34983 O TYR W 72 9.102 -72.639 26.447 1.00 86.19 O ATOM 34984 CB TYR W 72 10.681 -75.618 26.548 1.00 86.95 C ATOM 34985 CG TYR W 72 11.844 -74.670 26.783 1.00 85.79 C ATOM 34986 CD1 TYR W 72 12.751 -74.382 25.758 1.00 85.06 C ATOM 34987 CD2 TYR W 72 12.065 -74.098 28.041 1.00 85.35 C ATOM 34988 CE1 TYR W 72 13.854 -73.557 25.980 1.00 84.99 C ATOM 34989 CE2 TYR W 72 13.168 -73.268 28.277 1.00 85.12 C ATOM 34990 CZ TYR W 72 14.062 -73.004 27.243 1.00 85.39 C ATOM 34991 OH TYR W 72 15.179 -72.220 27.475 1.00 85.70 O ATOM 34992 N LEU W 73 9.049 -73.936 24.607 1.00 84.99 N ATOM 34993 CA LEU W 73 8.915 -72.828 23.673 1.00 83.66 C ATOM 34994 C LEU W 73 7.609 -72.046 23.846 1.00 83.62 C ATOM 34995 O LEU W 73 7.489 -70.927 23.355 1.00 83.86 O ATOM 34996 CB LEU W 73 9.103 -73.325 22.235 1.00 81.62 C ATOM 34997 CG LEU W 73 10.521 -73.877 22.026 1.00 80.60 C ATOM 34998 CD1 LEU W 73 10.684 -74.479 20.639 1.00 80.30 C ATOM 34999 CD2 LEU W 73 11.550 -72.781 22.274 1.00 79.45 C ATOM 35000 N THR W 74 6.651 -72.623 24.573 1.00 83.71 N ATOM 35001 CA THR W 74 5.380 -71.946 24.831 1.00 84.19 C ATOM 35002 C THR W 74 5.701 -70.776 25.759 1.00 85.29 C ATOM 35003 O THR W 74 5.195 -69.663 25.595 1.00 85.38 O ATOM 35004 CB THR W 74 4.351 -72.879 25.536 1.00 83.72 C ATOM 35005 OG1 THR W 74 3.954 -73.925 24.639 1.00 82.85 O ATOM 35006 CG2 THR W 74 3.110 -72.087 25.996 1.00 82.09 C ATOM 35007 N ASN W 75 6.579 -71.047 26.715 1.00 86.46 N ATOM 35008 CA ASN W 75 6.989 -70.043 27.680 1.00 87.64 C ATOM 35009 C ASN W 75 8.284 -70.522 28.336 1.00 88.27 C ATOM 35010 O ASN W 75 8.253 -71.163 29.393 1.00 88.37 O ATOM 35011 CB ASN W 75 5.895 -69.863 28.738 1.00 87.53 C ATOM 35012 CG ASN W 75 5.982 -68.523 29.438 1.00 88.67 C ATOM 35013 OD1 ASN W 75 4.983 -68.023 29.958 1.00 88.58 O ATOM 35014 ND2 ASN W 75 7.179 -67.922 29.446 1.00 89.10 N ATOM 35015 N PRO W 76 9.437 -70.252 27.687 1.00 88.53 N ATOM 35016 CA PRO W 76 10.749 -70.656 28.201 1.00 89.42 C ATOM 35017 C PRO W 76 10.993 -70.259 29.657 1.00 90.73 C ATOM 35018 O PRO W 76 11.713 -70.955 30.373 1.00 91.10 O ATOM 35019 CB PRO W 76 11.711 -69.953 27.244 1.00 88.52 C ATOM 35020 CG PRO W 76 10.971 -70.042 25.943 1.00 87.62 C ATOM 35021 CD PRO W 76 9.575 -69.615 26.363 1.00 88.11 C HETATM35022 N M3L W 77 10.324 -69.190 30.098 1.00 92.28 N HETATM35023 CA M3L W 77 10.457 -68.660 31.460 1.00 93.63 C HETATM35024 CB M3L W 77 10.311 -67.139 31.427 1.00 94.67 C HETATM35025 CG M3L W 77 11.505 -66.412 30.821 1.00 96.46 C HETATM35026 CD M3L W 77 12.234 -65.620 31.902 1.00 97.88 C HETATM35027 CE M3L W 77 13.506 -64.965 31.358 1.00 98.97 C HETATM35028 NZ M3L W 77 14.165 -64.210 32.432 1.00 99.22 N HETATM35029 C M3L W 77 9.507 -69.266 32.505 1.00 93.97 C HETATM35030 O M3L W 77 9.796 -69.246 33.703 1.00 93.73 O HETATM35031 CM1 M3L W 77 14.490 -65.029 33.641 1.00 98.43 C HETATM35032 CM2 M3L W 77 15.418 -63.590 31.955 1.00 99.51 C HETATM35033 CM3 M3L W 77 13.370 -63.025 32.803 1.00 99.02 C ATOM 35034 N LYS W 78 8.372 -69.782 32.039 1.00 94.61 N ATOM 35035 CA LYS W 78 7.375 -70.419 32.902 1.00 95.17 C ATOM 35036 C LYS W 78 7.817 -71.878 33.147 1.00 95.83 C ATOM 35037 O LYS W 78 7.629 -72.421 34.250 1.00 95.99 O ATOM 35038 CB LYS W 78 5.985 -70.329 32.235 1.00 94.83 C ATOM 35039 CG LYS W 78 5.185 -71.633 32.093 1.00 94.91 C ATOM 35040 CD LYS W 78 4.073 -71.704 33.135 1.00 94.43 C ATOM 35041 CE LYS W 78 3.146 -72.896 32.901 1.00 93.80 C ATOM 35042 NZ LYS W 78 1.954 -72.844 33.805 1.00 93.54 N ATOM 35043 N TYR W 79 8.468 -72.456 32.127 1.00 95.90 N ATOM 35044 CA TYR W 79 8.978 -73.831 32.163 1.00 95.39 C ATOM 35045 C TYR W 79 10.099 -73.975 33.209 1.00 95.57 C ATOM 35046 O TYR W 79 10.115 -74.921 34.000 1.00 95.81 O ATOM 35047 CB TYR W 79 9.496 -74.248 30.774 1.00 94.19 C ATOM 35048 CG TYR W 79 9.593 -75.749 30.601 1.00 93.29 C ATOM 35049 CD1 TYR W 79 8.460 -76.552 30.747 1.00 92.45 C ATOM 35050 CD2 TYR W 79 10.814 -76.375 30.343 1.00 92.73 C ATOM 35051 CE1 TYR W 79 8.536 -77.937 30.650 1.00 91.37 C ATOM 35052 CE2 TYR W 79 10.900 -77.765 30.240 1.00 92.08 C ATOM 35053 CZ TYR W 79 9.755 -78.538 30.400 1.00 91.63 C ATOM 35054 OH TYR W 79 9.826 -79.913 30.336 1.00 91.63 O ATOM 35055 N ILE W 80 11.031 -73.021 33.183 1.00 95.45 N ATOM 35056 CA ILE W 80 12.167 -72.974 34.113 1.00 94.72 C ATOM 35057 C ILE W 80 12.291 -71.500 34.517 1.00 94.75 C ATOM 35058 O ILE W 80 12.989 -70.722 33.848 1.00 94.87 O ATOM 35059 CB ILE W 80 13.502 -73.446 33.434 1.00 94.00 C ATOM 35060 CG1 ILE W 80 13.219 -74.287 32.182 1.00 93.03 C ATOM 35061 CG2 ILE W 80 14.328 -74.269 34.424 1.00 93.96 C ATOM 35062 CD1 ILE W 80 14.452 -74.657 31.393 1.00 92.22 C ATOM 35063 N PRO W 81 11.631 -71.093 35.622 1.00 95.01 N ATOM 35064 CA PRO W 81 11.644 -69.703 36.128 1.00 95.34 C ATOM 35065 C PRO W 81 13.000 -68.996 36.345 1.00 94.81 C ATOM 35066 O PRO W 81 13.040 -67.805 36.667 1.00 94.92 O ATOM 35067 CB PRO W 81 10.782 -69.785 37.405 1.00 94.66 C ATOM 35068 CG PRO W 81 10.894 -71.222 37.821 1.00 94.78 C ATOM 35069 CD PRO W 81 10.827 -71.960 36.501 1.00 94.89 C ATOM 35070 N GLY W 82 14.098 -69.707 36.093 1.00 94.55 N ATOM 35071 CA GLY W 82 15.412 -69.110 36.257 1.00 93.84 C ATOM 35072 C GLY W 82 16.305 -69.183 35.029 1.00 93.97 C ATOM 35073 O GLY W 82 17.521 -69.035 35.142 1.00 93.66 O ATOM 35074 N THR W 83 15.719 -69.425 33.859 1.00 94.69 N ATOM 35075 CA THR W 83 16.501 -69.513 32.625 1.00 95.52 C ATOM 35076 C THR W 83 16.917 -68.123 32.139 1.00 96.75 C ATOM 35077 O THR W 83 16.094 -67.206 32.078 1.00 96.96 O ATOM 35078 CB THR W 83 15.717 -70.259 31.499 1.00 94.96 C ATOM 35079 OG1 THR W 83 16.588 -70.538 30.392 1.00 94.23 O ATOM 35080 CG2 THR W 83 14.516 -69.426 31.022 1.00 93.98 C ATOM 35081 N LYS W 84 18.204 -67.964 31.829 1.00 97.83 N ATOM 35082 CA LYS W 84 18.730 -66.679 31.345 1.00 98.81 C ATOM 35083 C LYS W 84 18.325 -66.406 29.884 1.00 98.67 C ATOM 35084 O LYS W 84 18.830 -65.476 29.240 1.00 99.28 O ATOM 35085 CB LYS W 84 20.264 -66.617 31.494 1.00 99.83 C ATOM 35086 CG LYS W 84 20.762 -65.504 32.435 1.00101.53 C ATOM 35087 CD LYS W 84 22.277 -65.219 32.293 1.00102.53 C ATOM 35088 CE LYS W 84 22.666 -63.852 32.925 1.00102.32 C ATOM 35089 NZ LYS W 84 24.049 -63.334 32.581 1.00101.52 N ATOM 35090 N MET W 85 17.425 -67.243 29.369 1.00 97.78 N ATOM 35091 CA MET W 85 16.921 -67.123 28.005 1.00 96.73 C ATOM 35092 C MET W 85 15.896 -65.996 27.858 1.00 97.29 C ATOM 35093 O MET W 85 14.784 -66.070 28.398 1.00 97.32 O ATOM 35094 CB MET W 85 16.308 -68.457 27.544 1.00 95.64 C ATOM 35095 CG MET W 85 15.434 -68.346 26.298 1.00 93.94 C ATOM 35096 SD MET W 85 15.680 -69.702 25.144 1.00 92.46 S ATOM 35097 CE MET W 85 14.007 -70.007 24.568 1.00 91.88 C ATOM 35098 N ALA W 86 16.293 -64.945 27.139 1.00 97.93 N ATOM 35099 CA ALA W 86 15.423 -63.800 26.873 1.00 98.65 C ATOM 35100 C ALA W 86 14.535 -64.148 25.668 1.00 98.88 C ATOM 35101 O ALA W 86 14.907 -63.888 24.514 1.00 99.26 O ATOM 35102 CB ALA W 86 16.263 -62.551 26.581 1.00 98.04 C ATOM 35103 N PHE W 87 13.379 -64.758 25.948 1.00 98.35 N ATOM 35104 CA PHE W 87 12.422 -65.173 24.915 1.00 97.60 C ATOM 35105 C PHE W 87 11.005 -65.326 25.498 1.00 98.51 C ATOM 35106 O PHE W 87 10.808 -66.021 26.505 1.00 98.59 O ATOM 35107 CB PHE W 87 12.874 -66.506 24.296 1.00 95.82 C ATOM 35108 CG PHE W 87 12.215 -66.827 22.983 1.00 93.57 C ATOM 35109 CD1 PHE W 87 11.214 -67.799 22.905 1.00 92.37 C ATOM 35110 CD2 PHE W 87 12.614 -66.170 21.821 1.00 92.73 C ATOM 35111 CE1 PHE W 87 10.621 -68.110 21.687 1.00 91.11 C ATOM 35112 CE2 PHE W 87 12.031 -66.469 20.599 1.00 91.91 C ATOM 35113 CZ PHE W 87 11.029 -67.443 20.528 1.00 91.44 C ATOM 35114 N GLY W 88 10.037 -64.665 24.857 1.00 99.54 N ATOM 35115 CA GLY W 88 8.645 -64.715 25.300 1.00100.46 C ATOM 35116 C GLY W 88 7.962 -66.024 24.925 1.00100.49 C ATOM 35117 O GLY W 88 7.177 -66.584 25.703 1.00100.05 O ATOM 35118 N GLY W 89 8.261 -66.498 23.715 1.00101.02 N ATOM 35119 CA GLY W 89 7.707 -67.748 23.237 1.00100.76 C ATOM 35120 C GLY W 89 6.772 -67.681 22.047 1.00100.89 C ATOM 35121 O GLY W 89 6.314 -66.609 21.636 1.00100.69 O ATOM 35122 N LEU W 90 6.540 -68.860 21.475 1.00100.46 N ATOM 35123 CA LEU W 90 5.649 -69.055 20.339 1.00100.20 C ATOM 35124 C LEU W 90 4.259 -69.378 20.892 1.00100.58 C ATOM 35125 O LEU W 90 4.043 -70.453 21.456 1.00100.63 O ATOM 35126 CB LEU W 90 6.136 -70.225 19.476 1.00 99.54 C ATOM 35127 CG LEU W 90 7.342 -70.051 18.546 1.00 99.38 C ATOM 35128 CD1 LEU W 90 7.110 -68.850 17.654 1.00 99.27 C ATOM 35129 CD2 LEU W 90 8.633 -69.900 19.319 1.00 99.02 C ATOM 35130 N LYS W 91 3.329 -68.433 20.757 1.00101.18 N ATOM 35131 CA LYS W 91 1.966 -68.633 21.258 1.00101.08 C ATOM 35132 C LYS W 91 1.163 -69.609 20.408 1.00101.27 C ATOM 35133 O LYS W 91 0.368 -70.384 20.945 1.00101.13 O ATOM 35134 CB LYS W 91 1.210 -67.300 21.366 1.00100.63 C ATOM 35135 CG LYS W 91 1.774 -66.339 22.408 1.00100.17 C ATOM 35136 CD LYS W 91 0.660 -65.725 23.262 1.00 99.75 C ATOM 35137 CE LYS W 91 -0.048 -66.791 24.098 1.00 99.63 C ATOM 35138 NZ LYS W 91 -0.908 -66.206 25.166 1.00 98.87 N ATOM 35139 N LYS W 92 1.389 -69.578 19.091 1.00101.51 N ATOM 35140 CA LYS W 92 0.682 -70.459 18.154 1.00101.88 C ATOM 35141 C LYS W 92 1.309 -71.852 18.009 1.00101.92 C ATOM 35142 O LYS W 92 2.493 -71.999 17.695 1.00101.49 O ATOM 35143 CB LYS W 92 0.531 -69.789 16.779 1.00102.20 C ATOM 35144 CG LYS W 92 -0.906 -69.374 16.420 1.00102.06 C ATOM 35145 CD LYS W 92 -0.992 -68.666 15.060 1.00101.84 C ATOM 35146 CE LYS W 92 -2.432 -68.359 14.639 1.00101.10 C ATOM 35147 NZ LYS W 92 -3.247 -69.581 14.362 1.00100.09 N ATOM 35148 N GLU W 93 0.478 -72.865 18.240 1.00102.67 N ATOM 35149 CA GLU W 93 0.861 -74.276 18.165 1.00103.46 C ATOM 35150 C GLU W 93 1.535 -74.648 16.836 1.00102.98 C ATOM 35151 O GLU W 93 2.616 -75.249 16.829 1.00102.17 O ATOM 35152 CB GLU W 93 -0.387 -75.152 18.393 1.00104.81 C ATOM 35153 CG GLU W 93 -0.175 -76.399 19.275 1.00106.24 C ATOM 35154 CD GLU W 93 -0.163 -77.715 18.484 1.00107.43 C ATOM 35155 OE1 GLU W 93 -1.017 -77.894 17.578 1.00107.94 O ATOM 35156 OE2 GLU W 93 0.698 -78.580 18.777 1.00107.96 O ATOM 35157 N LYS W 94 0.908 -74.259 15.726 1.00102.53 N ATOM 35158 CA LYS W 94 1.417 -74.563 14.386 1.00102.61 C ATOM 35159 C LYS W 94 2.875 -74.161 14.199 1.00101.37 C ATOM 35160 O LYS W 94 3.668 -74.903 13.618 1.00100.88 O ATOM 35161 CB LYS W 94 0.527 -73.890 13.325 1.00104.00 C ATOM 35162 CG LYS W 94 1.128 -72.685 12.578 1.00105.28 C ATOM 35163 CD LYS W 94 1.637 -73.102 11.189 1.00107.09 C ATOM 35164 CE LYS W 94 2.175 -71.900 10.396 1.00107.91 C ATOM 35165 NZ LYS W 94 2.518 -72.242 8.979 1.00107.98 N ATOM 35166 N ASP W 95 3.226 -73.011 14.766 1.00100.30 N ATOM 35167 CA ASP W 95 4.573 -72.460 14.681 1.00 98.72 C ATOM 35168 C ASP W 95 5.644 -73.241 15.441 1.00 97.10 C ATOM 35169 O ASP W 95 6.822 -73.209 15.069 1.00 96.75 O ATOM 35170 CB ASP W 95 4.555 -71.002 15.134 1.00 98.55 C ATOM 35171 CG ASP W 95 3.683 -70.137 14.246 1.00 97.56 C ATOM 35172 OD1 ASP W 95 2.777 -69.457 14.783 1.00 96.68 O ATOM 35173 OD2 ASP W 95 3.901 -70.156 13.009 1.00 96.23 O ATOM 35174 N ARG W 96 5.237 -73.915 16.515 1.00 95.07 N ATOM 35175 CA ARG W 96 6.170 -74.713 17.304 1.00 92.64 C ATOM 35176 C ARG W 96 6.435 -76.013 16.551 1.00 92.33 C ATOM 35177 O ARG W 96 7.529 -76.566 16.599 1.00 92.16 O ATOM 35178 CB ARG W 96 5.602 -74.985 18.696 1.00 90.28 C ATOM 35179 CG ARG W 96 5.686 -73.789 19.617 1.00 87.53 C ATOM 35180 CD ARG W 96 5.108 -74.100 20.978 1.00 86.12 C ATOM 35181 NE ARG W 96 3.769 -73.545 21.144 1.00 85.76 N ATOM 35182 CZ ARG W 96 2.679 -74.263 21.400 1.00 85.62 C ATOM 35183 NH1 ARG W 96 2.760 -75.587 21.517 1.00 84.91 N ATOM 35184 NH2 ARG W 96 1.507 -73.650 21.563 1.00 85.70 N ATOM 35185 N ASN W 97 5.426 -76.451 15.802 1.00 91.74 N ATOM 35186 CA ASN W 97 5.529 -77.667 14.992 1.00 91.16 C ATOM 35187 C ASN W 97 6.597 -77.421 13.928 1.00 89.89 C ATOM 35188 O ASN W 97 7.652 -78.045 13.958 1.00 89.40 O ATOM 35189 CB ASN W 97 4.184 -77.986 14.312 1.00 91.84 C ATOM 35190 CG ASN W 97 3.084 -78.359 15.308 1.00 91.98 C ATOM 35191 OD1 ASN W 97 3.339 -79.014 16.326 1.00 92.19 O ATOM 35192 ND2 ASN W 97 1.850 -77.955 15.004 1.00 91.50 N ATOM 35193 N ASP W 98 6.326 -76.461 13.042 1.00 89.08 N ATOM 35194 CA ASP W 98 7.247 -76.099 11.960 1.00 88.73 C ATOM 35195 C ASP W 98 8.656 -75.800 12.467 1.00 88.35 C ATOM 35196 O ASP W 98 9.641 -76.104 11.782 1.00 88.66 O ATOM 35197 CB ASP W 98 6.731 -74.866 11.206 1.00 89.58 C ATOM 35198 CG ASP W 98 5.350 -75.083 10.621 1.00 90.70 C ATOM 35199 OD1 ASP W 98 5.259 -75.678 9.527 1.00 91.18 O ATOM 35200 OD2 ASP W 98 4.355 -74.635 11.242 1.00 89.80 O ATOM 35201 N LEU W 99 8.743 -75.218 13.668 1.00 87.37 N ATOM 35202 CA LEU W 99 10.022 -74.865 14.291 1.00 86.70 C ATOM 35203 C LEU W 99 10.805 -76.112 14.716 1.00 87.02 C ATOM 35204 O LEU W 99 11.929 -76.334 14.242 1.00 86.51 O ATOM 35205 CB LEU W 99 9.786 -73.943 15.494 1.00 85.97 C ATOM 35206 CG LEU W 99 10.830 -72.921 15.984 1.00 84.24 C ATOM 35207 CD1 LEU W 99 11.351 -73.315 17.365 1.00 82.77 C ATOM 35208 CD2 LEU W 99 11.967 -72.739 14.976 1.00 83.84 C ATOM 35209 N ILE W 100 10.201 -76.913 15.598 1.00 87.19 N ATOM 35210 CA ILE W 100 10.800 -78.159 16.101 1.00 87.84 C ATOM 35211 C ILE W 100 11.061 -79.142 14.928 1.00 89.00 C ATOM 35212 O ILE W 100 12.035 -79.911 14.940 1.00 89.24 O ATOM 35213 CB ILE W 100 9.864 -78.831 17.167 1.00 86.64 C ATOM 35214 CG1 ILE W 100 9.722 -77.950 18.411 1.00 85.13 C ATOM 35215 CG2 ILE W 100 10.404 -80.186 17.586 1.00 86.57 C ATOM 35216 CD1 ILE W 100 8.723 -78.497 19.431 1.00 82.99 C ATOM 35217 N THR W 101 10.191 -79.085 13.915 1.00 90.60 N ATOM 35218 CA THR W 101 10.305 -79.939 12.731 1.00 91.69 C ATOM 35219 C THR W 101 11.586 -79.598 11.944 1.00 92.98 C ATOM 35220 O THR W 101 12.151 -80.450 11.251 1.00 93.13 O ATOM 35221 CB THR W 101 9.034 -79.817 11.850 1.00 90.62 C ATOM 35222 OG1 THR W 101 7.909 -80.313 12.592 1.00 89.71 O ATOM 35223 CG2 THR W 101 9.176 -80.616 10.550 1.00 91.08 C ATOM 35224 N TYR W 102 12.043 -78.355 12.086 1.00 93.67 N ATOM 35225 CA TYR W 102 13.267 -77.899 11.436 1.00 95.13 C ATOM 35226 C TYR W 102 14.487 -78.395 12.228 1.00 96.09 C ATOM 35227 O TYR W 102 15.512 -78.762 11.650 1.00 95.83 O ATOM 35228 CB TYR W 102 13.291 -76.367 11.375 1.00 94.80 C ATOM 35229 CG TYR W 102 14.681 -75.788 11.216 1.00 94.95 C ATOM 35230 CD1 TYR W 102 15.358 -75.876 9.998 1.00 94.84 C ATOM 35231 CD2 TYR W 102 15.336 -75.189 12.295 1.00 94.60 C ATOM 35232 CE1 TYR W 102 16.663 -75.383 9.858 1.00 95.15 C ATOM 35233 CE2 TYR W 102 16.639 -74.691 12.167 1.00 94.63 C ATOM 35234 CZ TYR W 102 17.298 -74.792 10.946 1.00 95.32 C ATOM 35235 OH TYR W 102 18.589 -74.310 10.812 1.00 95.47 O ATOM 35236 N LEU W 103 14.347 -78.404 13.551 1.00 97.86 N ATOM 35237 CA LEU W 103 15.412 -78.815 14.452 1.00 99.87 C ATOM 35238 C LEU W 103 15.791 -80.295 14.324 1.00100.89 C ATOM 35239 O LEU W 103 16.862 -80.709 14.768 1.00100.37 O ATOM 35240 CB LEU W 103 15.015 -78.465 15.887 1.00100.88 C ATOM 35241 CG LEU W 103 16.118 -78.309 16.934 1.00102.69 C ATOM 35242 CD1 LEU W 103 17.314 -77.517 16.379 1.00103.41 C ATOM 35243 CD2 LEU W 103 15.520 -77.631 18.164 1.00101.98 C ATOM 35244 N LYS W 104 14.898 -81.095 13.749 1.00102.46 N ATOM 35245 CA LYS W 104 15.203 -82.506 13.544 1.00104.20 C ATOM 35246 C LYS W 104 16.067 -82.619 12.276 1.00104.91 C ATOM 35247 O LYS W 104 17.069 -83.337 12.263 1.00105.03 O ATOM 35248 CB LYS W 104 13.925 -83.344 13.404 1.00104.89 C ATOM 35249 CG LYS W 104 14.197 -84.863 13.443 1.00106.28 C ATOM 35250 CD LYS W 104 13.011 -85.724 12.963 1.00106.98 C ATOM 35251 CE LYS W 104 11.774 -85.574 13.842 1.00107.41 C ATOM 35252 NZ LYS W 104 12.019 -85.994 15.246 1.00106.97 N ATOM 35253 N LYS W 105 15.712 -81.857 11.239 1.00105.38 N ATOM 35254 CA LYS W 105 16.447 -81.851 9.967 1.00105.84 C ATOM 35255 C LYS W 105 17.725 -80.962 10.028 1.00107.09 C ATOM 35256 O LYS W 105 18.440 -80.819 9.020 1.00107.10 O ATOM 35257 CB LYS W 105 15.498 -81.375 8.846 1.00104.32 C ATOM 35258 CG LYS W 105 15.559 -82.149 7.516 1.00103.19 C ATOM 35259 CD LYS W 105 16.519 -81.500 6.511 1.00102.36 C ATOM 35260 CE LYS W 105 16.387 -82.090 5.105 1.00101.66 C ATOM 35261 NZ LYS W 105 16.686 -83.549 5.012 1.00101.56 N ATOM 35262 N ALA W 106 18.038 -80.426 11.218 1.00108.15 N ATOM 35263 CA ALA W 106 19.200 -79.535 11.433 1.00108.70 C ATOM 35264 C ALA W 106 20.207 -79.956 12.518 1.00109.09 C ATOM 35265 O ALA W 106 21.415 -80.064 12.249 1.00108.44 O ATOM 35266 CB ALA W 106 18.713 -78.107 11.717 1.00108.40 C ATOM 35267 N CYS W 107 19.718 -80.128 13.749 1.00110.41 N ATOM 35268 CA CYS W 107 20.556 -80.522 14.887 1.00111.18 C ATOM 35269 C CYS W 107 20.923 -82.015 14.860 1.00112.06 C ATOM 35270 O CYS W 107 21.453 -82.547 15.843 1.00112.12 O ATOM 35271 CB CYS W 107 19.864 -80.179 16.216 1.00110.59 C ATOM 35272 SG CYS W 107 18.786 -81.476 16.899 1.00110.16 S ATOM 35273 N GLU W 108 20.638 -82.680 13.734 1.00112.74 N ATOM 35274 CA GLU W 108 20.927 -84.111 13.544 1.00112.89 C ATOM 35275 C GLU W 108 22.347 -84.409 13.037 1.00112.57 C ATOM 35276 O GLU W 108 22.962 -85.381 13.529 1.00112.32 O ATOM 35277 CB GLU W 108 19.900 -84.737 12.590 1.00112.92 C ATOM 35278 CG GLU W 108 18.702 -85.379 13.281 1.00112.77 C ATOM 35279 CD GLU W 108 19.004 -86.752 13.866 1.00113.23 C ATOM 35280 OE1 GLU W 108 19.964 -87.415 13.401 1.00113.36 O ATOM 35281 OE2 GLU W 108 18.271 -87.175 14.788 1.00113.21 O ATOM 35282 OXT GLU W 108 22.836 -83.676 12.148 1.00112.76 O TER 35283 GLU W 108 END theseus_src/examples/d1lfma_.pdb000644 000765 000765 00000177411 12153671503 020343 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1lfma_ [73883] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1lfma_ REMARK 99 ASTRAL SCOP-sun: 73883 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1lfm REMARK 99 ASTRAL Source-PDB-REVDAT: 19-JUL-02 REMARK 99 ASTRAL Region: a: REMARK 99 ASTRAL ASTRAL-SPACI: 0.63 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.63 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N GLY A 1 26.416 -12.085 7.481 1.00 16.66 N ATOM 2 CA GLY A 1 26.049 -10.943 6.547 1.00 18.85 C ATOM 3 C GLY A 1 27.230 -10.035 6.245 1.00 12.12 C ATOM 4 O GLY A 1 28.332 -10.239 6.777 1.00 16.54 O ATOM 5 N ASP A 2 26.984 -9.016 5.425 1.00 13.27 N ATOM 6 CA ASP A 2 28.018 -8.068 4.997 1.00 13.17 C ATOM 7 C ASP A 2 28.064 -6.880 5.957 1.00 15.98 C ATOM 8 O ASP A 2 27.180 -6.003 5.924 1.00 13.44 O ATOM 9 CB ASP A 2 27.696 -7.620 3.569 1.00 15.88 C ATOM 10 CG ASP A 2 28.792 -6.789 2.922 1.00 17.39 C ATOM 11 OD1 ASP A 2 29.303 -5.829 3.529 1.00 13.90 O ATOM 12 OD2 ASP A 2 29.117 -7.082 1.753 1.00 25.79 O ATOM 13 N VAL A 3 29.089 -6.849 6.797 1.00 12.49 N ATOM 14 CA VAL A 3 29.243 -5.824 7.815 1.00 11.46 C ATOM 15 C VAL A 3 29.316 -4.422 7.223 1.00 13.52 C ATOM 16 O VAL A 3 28.647 -3.508 7.735 1.00 13.98 O ATOM 17 CB VAL A 3 30.492 -6.100 8.728 1.00 10.85 C ATOM 18 CG1 VAL A 3 30.755 -4.951 9.612 1.00 11.57 C ATOM 19 CG2 VAL A 3 30.237 -7.348 9.593 1.00 15.62 C ATOM 20 N ALA A 4 30.081 -4.242 6.148 1.00 12.76 N ATOM 21 CA ALA A 4 30.182 -2.915 5.556 1.00 13.93 C ATOM 22 C ALA A 4 28.825 -2.427 5.027 1.00 12.80 C ATOM 23 O ALA A 4 28.495 -1.261 5.219 1.00 13.34 O ATOM 24 CB ALA A 4 31.219 -2.895 4.476 1.00 13.20 C ATOM 25 N LYS A 5 28.040 -3.297 4.383 1.00 12.01 N ATOM 26 CA LYS A 5 26.713 -2.870 3.934 1.00 12.19 C ATOM 27 C LYS A 5 25.811 -2.603 5.155 1.00 10.30 C ATOM 28 O LYS A 5 25.022 -1.645 5.154 1.00 11.98 O ATOM 29 CB LYS A 5 26.056 -3.931 3.026 1.00 14.37 C ATOM 30 CG LYS A 5 26.704 -4.071 1.630 1.00 15.54 C ATOM 31 CD LYS A 5 25.950 -5.090 0.795 1.00 21.13 C ATOM 32 CE LYS A 5 26.540 -5.171 -0.597 1.00 19.75 C ATOM 33 NZ LYS A 5 25.829 -6.205 -1.428 1.00 28.23 N ATOM 34 N GLY A 6 25.887 -3.461 6.172 1.00 11.73 N ATOM 35 CA GLY A 6 25.035 -3.246 7.338 1.00 11.19 C ATOM 36 C GLY A 6 25.349 -1.925 8.025 1.00 9.99 C ATOM 37 O GLY A 6 24.421 -1.283 8.588 1.00 9.80 O ATOM 38 N LYS A 7 26.615 -1.528 8.029 1.00 10.45 N ATOM 39 CA LYS A 7 27.020 -0.259 8.635 1.00 10.71 C ATOM 40 C LYS A 7 26.331 0.923 7.959 1.00 9.69 C ATOM 41 O LYS A 7 25.859 1.825 8.633 1.00 11.48 O ATOM 42 CB LYS A 7 28.538 -0.049 8.533 1.00 9.58 C ATOM 43 CG LYS A 7 28.959 1.273 9.169 1.00 11.58 C ATOM 44 CD LYS A 7 30.484 1.348 9.309 1.00 14.32 C ATOM 45 CE LYS A 7 30.858 2.695 9.895 1.00 17.82 C ATOM 46 NZ LYS A 7 32.319 2.854 10.143 1.00 17.43 N ATOM 47 N LYS A 8 26.349 0.940 6.635 1.00 10.98 N ATOM 48 CA LYS A 8 25.710 2.040 5.927 1.00 8.49 C ATOM 49 C LYS A 8 24.208 2.046 6.243 1.00 10.20 C ATOM 50 O LYS A 8 23.624 3.102 6.433 1.00 10.89 O ATOM 51 CB LYS A 8 25.994 1.952 4.428 1.00 10.34 C ATOM 52 CG LYS A 8 27.494 2.149 4.105 1.00 13.23 C ATOM 53 CD LYS A 8 27.732 2.611 2.639 1.00 12.48 C ATOM 54 CE LYS A 8 29.242 2.817 2.401 1.00 11.19 C ATOM 55 NZ LYS A 8 29.629 3.343 1.014 1.00 14.14 N ATOM 56 N THR A 9 23.590 0.864 6.293 1.00 8.48 N ATOM 57 CA THR A 9 22.193 0.805 6.643 1.00 9.97 C ATOM 58 C THR A 9 21.990 1.381 8.038 1.00 12.51 C ATOM 59 O THR A 9 21.054 2.171 8.265 1.00 11.19 O ATOM 60 CB THR A 9 21.712 -0.635 6.591 1.00 10.20 C ATOM 61 OG1 THR A 9 21.750 -1.053 5.218 1.00 12.69 O ATOM 62 CG2 THR A 9 20.277 -0.772 7.151 1.00 13.02 C ATOM 63 N PHE A 10 22.857 1.019 8.973 1.00 8.92 N ATOM 64 CA PHE A 10 22.712 1.546 10.319 1.00 6.65 C ATOM 65 C PHE A 10 22.830 3.068 10.365 1.00 7.81 C ATOM 66 O PHE A 10 22.027 3.758 11.036 1.00 8.35 O ATOM 67 CB PHE A 10 23.735 0.873 11.242 1.00 11.53 C ATOM 68 CG PHE A 10 23.684 1.372 12.646 1.00 11.37 C ATOM 69 CD1 PHE A 10 24.360 2.512 13.005 1.00 9.63 C ATOM 70 CD2 PHE A 10 22.889 0.729 13.593 1.00 8.21 C ATOM 71 CE1 PHE A 10 24.243 3.028 14.304 1.00 14.49 C ATOM 72 CE2 PHE A 10 22.759 1.221 14.894 1.00 8.87 C ATOM 73 CZ PHE A 10 23.443 2.389 15.253 1.00 13.81 C ATOM 74 N VAL A 11 23.826 3.608 9.685 1.00 8.96 N ATOM 75 CA VAL A 11 23.985 5.059 9.692 1.00 7.73 C ATOM 76 C VAL A 11 22.762 5.736 9.076 1.00 7.65 C ATOM 77 O VAL A 11 22.296 6.759 9.611 1.00 11.11 O ATOM 78 CB VAL A 11 25.273 5.405 8.941 1.00 8.48 C ATOM 79 CG1 VAL A 11 25.409 6.933 8.668 1.00 10.13 C ATOM 80 CG2 VAL A 11 26.437 4.953 9.784 1.00 11.14 C ATOM 81 N GLN A 12 22.227 5.163 7.993 1.00 7.46 N ATOM 82 CA GLN A 12 21.089 5.757 7.335 1.00 9.33 C ATOM 83 C GLN A 12 19.745 5.670 8.088 1.00 8.93 C ATOM 84 O GLN A 12 18.971 6.641 8.125 1.00 11.80 O ATOM 85 CB GLN A 12 20.930 5.139 5.930 1.00 12.68 C ATOM 86 CG GLN A 12 19.797 5.743 5.125 1.00 22.45 C ATOM 87 CD GLN A 12 19.536 4.995 3.829 1.00 26.63 C ATOM 88 OE1 GLN A 12 18.411 5.016 3.300 1.00 29.51 O ATOM 89 NE2 GLN A 12 20.567 4.329 3.306 1.00 22.09 N ATOM 90 N LYS A 13 19.505 4.517 8.717 1.00 8.63 N ATOM 91 CA LYS A 13 18.205 4.236 9.305 1.00 10.25 C ATOM 92 C LYS A 13 18.120 4.145 10.806 1.00 10.32 C ATOM 93 O LYS A 13 17.022 4.180 11.368 1.00 10.79 O ATOM 94 CB LYS A 13 17.723 2.904 8.697 1.00 8.22 C ATOM 95 CG LYS A 13 17.587 3.007 7.175 1.00 10.17 C ATOM 96 CD LYS A 13 16.847 1.827 6.586 1.00 14.33 C ATOM 97 CE LYS A 13 16.704 1.984 5.066 1.00 15.56 C ATOM 98 NZ LYS A 13 15.875 0.871 4.490 1.00 22.89 N ATOM 99 N CYS A 14 19.264 4.028 11.454 1.00 8.59 N ATOM 100 CA CYS A 14 19.286 3.823 12.906 1.00 9.30 C ATOM 101 C CYS A 14 20.061 4.833 13.748 1.00 9.22 C ATOM 102 O CYS A 14 19.678 5.115 14.898 1.00 10.69 O ATOM 103 CB CYS A 14 19.920 2.443 13.216 1.00 7.01 C ATOM 104 SG CYS A 14 19.411 1.081 12.162 1.00 8.70 S ATOM 105 N ALA A 15 21.179 5.332 13.205 1.00 9.72 N ATOM 106 CA ALA A 15 22.024 6.239 13.951 1.00 12.02 C ATOM 107 C ALA A 15 21.359 7.472 14.556 1.00 8.31 C ATOM 108 O ALA A 15 21.837 7.982 15.558 1.00 12.47 O ATOM 109 CB ALA A 15 23.170 6.654 13.081 1.00 9.20 C ATOM 110 N GLN A 16 20.311 7.978 13.920 1.00 10.29 N ATOM 111 CA GLN A 16 19.633 9.143 14.455 1.00 10.05 C ATOM 112 C GLN A 16 19.088 8.855 15.853 1.00 12.12 C ATOM 113 O GLN A 16 18.847 9.781 16.631 1.00 11.55 O ATOM 114 CB GLN A 16 18.474 9.545 13.549 1.00 13.90 C ATOM 115 CG GLN A 16 17.659 8.393 12.976 1.00 22.77 C ATOM 116 CD GLN A 16 18.172 7.936 11.593 1.00 29.39 C ATOM 117 OE1 GLN A 16 19.338 7.534 11.440 1.00 23.68 O ATOM 118 NE2 GLN A 16 17.300 8.021 10.576 1.00 17.04 N ATOM 119 N CYS A 17 18.893 7.581 16.174 1.00 10.61 N ATOM 120 CA CYS A 17 18.331 7.239 17.481 1.00 9.35 C ATOM 121 C CYS A 17 19.189 6.318 18.309 1.00 8.57 C ATOM 122 O CYS A 17 18.805 5.984 19.431 1.00 9.41 O ATOM 123 CB CYS A 17 16.970 6.570 17.322 1.00 7.93 C ATOM 124 SG CYS A 17 15.795 7.605 16.453 1.00 8.87 S ATOM 125 N HIS A 18 20.346 5.899 17.793 1.00 8.61 N ATOM 126 CA HIS A 18 21.169 4.931 18.504 1.00 7.76 C ATOM 127 C HIS A 18 22.658 5.074 18.262 1.00 11.71 C ATOM 128 O HIS A 18 23.090 5.406 17.141 1.00 12.30 O ATOM 129 CB HIS A 18 20.866 3.493 18.024 1.00 10.87 C ATOM 130 CG HIS A 18 19.503 2.966 18.380 1.00 8.15 C ATOM 131 ND1 HIS A 18 19.190 2.519 19.648 1.00 9.32 N ATOM 132 CD2 HIS A 18 18.385 2.766 17.626 1.00 8.54 C ATOM 133 CE1 HIS A 18 17.948 2.069 19.660 1.00 10.64 C ATOM 134 NE2 HIS A 18 17.436 2.198 18.447 1.00 8.41 N ATOM 135 N THR A 19 23.420 4.746 19.306 1.00 12.05 N ATOM 136 CA THR A 19 24.870 4.642 19.222 1.00 10.83 C ATOM 137 C THR A 19 25.151 3.143 19.471 1.00 14.48 C ATOM 138 O THR A 19 24.300 2.406 20.011 1.00 11.66 O ATOM 139 CB THR A 19 25.597 5.500 20.270 1.00 14.16 C ATOM 140 OG1 THR A 19 25.193 5.111 21.601 1.00 12.20 O ATOM 141 CG2 THR A 19 25.334 7.004 20.000 1.00 10.51 C ATOM 142 N VAL A 20 26.334 2.684 19.065 1.00 11.31 N ATOM 143 CA VAL A 20 26.713 1.286 19.262 1.00 12.90 C ATOM 144 C VAL A 20 27.950 1.093 20.139 1.00 15.13 C ATOM 145 O VAL A 20 28.109 0.033 20.752 1.00 11.47 O ATOM 146 CB VAL A 20 27.005 0.536 17.935 1.00 9.63 C ATOM 147 CG1 VAL A 20 25.718 0.300 17.142 1.00 14.99 C ATOM 148 CG2 VAL A 20 28.035 1.330 17.125 1.00 12.68 C ATOM 149 N GLU A 21 28.814 2.103 20.242 1.00 14.58 N ATOM 150 CA GLU A 21 30.063 1.924 20.993 1.00 16.50 C ATOM 151 C GLU A 21 29.927 1.773 22.499 1.00 10.88 C ATOM 152 O GLU A 21 28.938 2.201 23.107 1.00 12.56 O ATOM 153 CB GLU A 21 31.055 3.070 20.665 1.00 23.63 C ATOM 154 CG GLU A 21 30.552 4.474 20.962 1.00 35.83 C ATOM 155 CD GLU A 21 31.489 5.600 20.467 1.00 35.28 C ATOM 156 OE1 GLU A 21 31.109 6.778 20.612 1.00 36.46 O ATOM 157 OE2 GLU A 21 32.585 5.304 19.942 1.00 41.83 O ATOM 158 N ASN A 22 30.952 1.175 23.107 1.00 15.18 N ATOM 159 CA ASN A 22 31.010 0.992 24.572 1.00 15.45 C ATOM 160 C ASN A 22 31.078 2.385 25.224 1.00 18.71 C ATOM 161 O ASN A 22 31.981 3.161 24.918 1.00 23.56 O ATOM 162 CB ASN A 22 32.265 0.190 24.915 1.00 17.43 C ATOM 163 CG ASN A 22 32.349 -0.198 26.371 1.00 16.46 C ATOM 164 OD1 ASN A 22 31.468 0.077 27.186 1.00 20.09 O ATOM 165 ND2 ASN A 22 33.442 -0.871 26.711 1.00 38.49 N ATOM 166 N GLY A 23 30.122 2.700 26.095 1.00 19.60 N ATOM 167 CA GLY A 23 30.088 3.995 26.753 1.00 18.97 C ATOM 168 C GLY A 23 29.311 5.022 25.952 1.00 22.23 C ATOM 169 O GLY A 23 29.105 6.155 26.417 1.00 20.45 O ATOM 170 N GLY A 24 28.866 4.608 24.760 1.00 18.22 N ATOM 171 CA GLY A 24 28.116 5.483 23.877 1.00 20.79 C ATOM 172 C GLY A 24 26.885 6.047 24.531 1.00 13.44 C ATOM 173 O GLY A 24 26.291 5.451 25.438 1.00 14.34 O ATOM 174 N LYS A 25 26.445 7.206 24.063 1.00 12.68 N ATOM 175 CA LYS A 25 25.303 7.814 24.697 1.00 12.61 C ATOM 176 C LYS A 25 23.962 7.309 24.218 1.00 11.03 C ATOM 177 O LYS A 25 23.834 6.775 23.096 1.00 12.23 O ATOM 178 CB LYS A 25 25.341 9.353 24.538 1.00 18.47 C ATOM 179 CG LYS A 25 25.055 9.851 23.143 1.00 18.96 C ATOM 180 CD LYS A 25 25.220 11.385 22.990 1.00 25.69 C ATOM 181 CE LYS A 25 24.552 11.883 21.692 1.00 39.42 C ATOM 182 NZ LYS A 25 24.686 13.355 21.424 1.00 45.26 N ATOM 183 N HIS A 26 22.982 7.446 25.101 1.00 11.06 N ATOM 184 CA HIS A 26 21.619 7.124 24.738 1.00 12.70 C ATOM 185 C HIS A 26 21.141 8.396 24.019 1.00 12.72 C ATOM 186 O HIS A 26 21.426 9.526 24.446 1.00 19.49 O ATOM 187 CB HIS A 26 20.735 6.923 25.970 1.00 11.20 C ATOM 188 CG HIS A 26 21.127 5.761 26.832 1.00 9.71 C ATOM 189 ND1 HIS A 26 21.529 4.544 26.320 1.00 11.46 N ATOM 190 CD2 HIS A 26 21.145 5.625 28.180 1.00 11.37 C ATOM 191 CE1 HIS A 26 21.786 3.711 27.310 1.00 9.97 C ATOM 192 NE2 HIS A 26 21.557 4.341 28.453 1.00 11.87 N ATOM 193 N LYS A 27 20.494 8.206 22.883 1.00 11.56 N ATOM 194 CA LYS A 27 19.891 9.282 22.124 1.00 10.17 C ATOM 195 C LYS A 27 18.357 9.037 22.300 1.00 11.12 C ATOM 196 O LYS A 27 17.881 8.812 23.425 1.00 14.88 O ATOM 197 CB LYS A 27 20.335 9.190 20.664 1.00 16.51 C ATOM 198 CG LYS A 27 21.854 9.426 20.518 1.00 14.70 C ATOM 199 CD LYS A 27 22.372 9.323 19.081 1.00 12.14 C ATOM 200 CE LYS A 27 21.837 10.467 18.212 1.00 15.22 C ATOM 201 NZ LYS A 27 22.446 10.456 16.864 1.00 17.84 N ATOM 202 N VAL A 28 17.569 9.062 21.222 1.00 10.85 N ATOM 203 CA VAL A 28 16.146 8.804 21.349 1.00 10.84 C ATOM 204 C VAL A 28 16.004 7.398 21.934 1.00 9.71 C ATOM 205 O VAL A 28 15.169 7.161 22.837 1.00 11.02 O ATOM 206 CB VAL A 28 15.422 8.842 19.957 1.00 9.65 C ATOM 207 CG1 VAL A 28 13.967 8.473 20.113 1.00 10.20 C ATOM 208 CG2 VAL A 28 15.538 10.253 19.347 1.00 13.67 C ATOM 209 N GLY A 29 16.814 6.475 21.382 1.00 8.58 N ATOM 210 CA GLY A 29 16.818 5.093 21.854 1.00 10.08 C ATOM 211 C GLY A 29 18.111 4.781 22.604 1.00 10.15 C ATOM 212 O GLY A 29 19.017 5.605 22.656 1.00 9.66 O ATOM 213 N PRO A 30 18.229 3.583 23.157 1.00 8.56 N ATOM 214 CA PRO A 30 19.389 3.148 23.916 1.00 7.50 C ATOM 215 C PRO A 30 20.625 2.815 23.148 1.00 9.38 C ATOM 216 O PRO A 30 20.587 2.307 22.008 1.00 11.01 O ATOM 217 CB PRO A 30 18.859 1.911 24.656 1.00 11.18 C ATOM 218 CG PRO A 30 17.883 1.310 23.627 1.00 10.19 C ATOM 219 CD PRO A 30 17.148 2.588 23.231 1.00 8.60 C ATOM 220 N ASN A 31 21.756 3.107 23.785 1.00 10.80 N ATOM 221 CA ASN A 31 23.034 2.668 23.250 1.00 11.70 C ATOM 222 C ASN A 31 22.887 1.122 23.154 1.00 11.57 C ATOM 223 O ASN A 31 22.283 0.499 24.029 1.00 11.02 O ATOM 224 CB ASN A 31 24.146 3.042 24.250 1.00 12.99 C ATOM 225 CG ASN A 31 25.436 2.302 23.953 1.00 10.99 C ATOM 226 OD1 ASN A 31 25.731 1.264 24.578 1.00 12.54 O ATOM 227 ND2 ASN A 31 26.171 2.777 22.933 1.00 12.37 N ATOM 228 N LEU A 32 23.469 0.514 22.128 1.00 8.97 N ATOM 229 CA LEU A 32 23.311 -0.924 21.890 1.00 7.50 C ATOM 230 C LEU A 32 24.530 -1.791 22.222 1.00 10.23 C ATOM 231 O LEU A 32 24.524 -2.986 21.883 1.00 11.92 O ATOM 232 CB LEU A 32 22.932 -1.143 20.415 1.00 9.88 C ATOM 233 CG LEU A 32 21.702 -0.339 19.979 1.00 9.97 C ATOM 234 CD1 LEU A 32 21.487 -0.474 18.448 1.00 12.54 C ATOM 235 CD2 LEU A 32 20.444 -0.787 20.772 1.00 10.94 C ATOM 236 N TRP A 33 25.527 -1.231 22.915 1.00 10.04 N ATOM 237 CA TRP A 33 26.684 -2.049 23.251 1.00 9.27 C ATOM 238 C TRP A 33 26.228 -3.216 24.123 1.00 11.35 C ATOM 239 O TRP A 33 25.450 -3.030 25.067 1.00 11.07 O ATOM 240 CB TRP A 33 27.711 -1.232 24.045 1.00 14.27 C ATOM 241 CG TRP A 33 28.956 -1.989 24.398 1.00 18.43 C ATOM 242 CD1 TRP A 33 29.314 -2.474 25.631 1.00 16.98 C ATOM 243 CD2 TRP A 33 30.024 -2.308 23.509 1.00 19.97 C ATOM 244 NE1 TRP A 33 30.552 -3.068 25.557 1.00 19.80 N ATOM 245 CE2 TRP A 33 31.012 -2.979 24.268 1.00 18.58 C ATOM 246 CE3 TRP A 33 30.251 -2.094 22.143 1.00 17.23 C ATOM 247 CZ2 TRP A 33 32.211 -3.428 23.703 1.00 23.79 C ATOM 248 CZ3 TRP A 33 31.433 -2.539 21.581 1.00 19.72 C ATOM 249 CH2 TRP A 33 32.406 -3.201 22.365 1.00 28.99 C ATOM 250 N GLY A 34 26.715 -4.417 23.810 1.00 12.68 N ATOM 251 CA GLY A 34 26.366 -5.591 24.617 1.00 13.07 C ATOM 252 C GLY A 34 25.005 -6.197 24.354 1.00 13.15 C ATOM 253 O GLY A 34 24.531 -7.052 25.109 1.00 13.32 O ATOM 254 N LEU A 35 24.376 -5.756 23.266 1.00 12.21 N ATOM 255 CA LEU A 35 23.052 -6.222 22.892 1.00 11.92 C ATOM 256 C LEU A 35 22.904 -7.734 22.765 1.00 11.38 C ATOM 257 O LEU A 35 21.923 -8.301 23.287 1.00 11.36 O ATOM 258 CB LEU A 35 22.633 -5.586 21.546 1.00 12.98 C ATOM 259 CG LEU A 35 21.198 -5.881 21.070 1.00 12.98 C ATOM 260 CD1 LEU A 35 20.173 -5.202 21.950 1.00 14.21 C ATOM 261 CD2 LEU A 35 21.077 -5.464 19.611 1.00 13.76 C ATOM 262 N PHE A 36 23.848 -8.403 22.075 1.00 9.50 N ATOM 263 CA PHE A 36 23.659 -9.831 21.852 1.00 10.79 C ATOM 264 C PHE A 36 23.827 -10.692 23.086 1.00 16.27 C ATOM 265 O PHE A 36 24.714 -10.464 23.883 1.00 14.53 O ATOM 266 CB PHE A 36 24.597 -10.325 20.749 1.00 13.16 C ATOM 267 CG PHE A 36 24.216 -9.858 19.367 1.00 12.22 C ATOM 268 CD1 PHE A 36 23.746 -10.767 18.436 1.00 14.31 C ATOM 269 CD2 PHE A 36 24.394 -8.523 18.997 1.00 10.46 C ATOM 270 CE1 PHE A 36 23.450 -10.376 17.122 1.00 12.92 C ATOM 271 CE2 PHE A 36 24.098 -8.115 17.671 1.00 12.21 C ATOM 272 CZ PHE A 36 23.627 -9.058 16.742 1.00 11.27 C ATOM 273 N GLY A 37 22.947 -11.677 23.229 1.00 11.46 N ATOM 274 CA GLY A 37 22.989 -12.575 24.376 1.00 12.69 C ATOM 275 C GLY A 37 22.337 -12.012 25.627 1.00 18.08 C ATOM 276 O GLY A 37 22.314 -12.682 26.671 1.00 18.88 O ATOM 277 N ARG A 38 21.784 -10.805 25.527 1.00 10.80 N ATOM 278 CA ARG A 38 21.157 -10.139 26.664 1.00 15.14 C ATOM 279 C ARG A 38 19.653 -10.075 26.451 1.00 14.39 C ATOM 280 O ARG A 38 19.185 -10.004 25.314 1.00 11.94 O ATOM 281 CB ARG A 38 21.712 -8.711 26.764 1.00 18.88 C ATOM 282 CG ARG A 38 21.409 -7.949 28.007 1.00 17.46 C ATOM 283 CD ARG A 38 22.259 -6.670 27.987 1.00 18.62 C ATOM 284 NE ARG A 38 21.741 -5.704 27.029 1.00 19.62 N ATOM 285 CZ ARG A 38 22.395 -4.610 26.660 1.00 17.55 C ATOM 286 NH1 ARG A 38 21.850 -3.784 25.787 1.00 21.84 N ATOM 287 NH2 ARG A 38 23.608 -4.353 27.172 1.00 19.35 N ATOM 288 N LYS A 39 18.903 -10.107 27.550 1.00 10.05 N ATOM 289 CA LYS A 39 17.456 -9.990 27.463 1.00 9.72 C ATOM 290 C LYS A 39 17.041 -8.613 27.003 1.00 11.67 C ATOM 291 O LYS A 39 17.799 -7.633 27.079 1.00 11.75 O ATOM 292 CB LYS A 39 16.822 -10.307 28.812 1.00 12.99 C ATOM 293 CG LYS A 39 16.827 -11.799 29.118 1.00 21.43 C ATOM 294 CD LYS A 39 15.923 -12.178 30.259 1.00 29.52 C ATOM 295 CE LYS A 39 15.908 -13.708 30.404 1.00 27.77 C ATOM 296 NZ LYS A 39 15.134 -14.136 31.620 1.00 36.77 N ATOM 297 N THR A 40 15.820 -8.509 26.519 1.00 10.80 N ATOM 298 CA THR A 40 15.365 -7.197 26.094 1.00 10.76 C ATOM 299 C THR A 40 15.318 -6.173 27.224 1.00 9.32 C ATOM 300 O THR A 40 15.098 -6.513 28.399 1.00 13.00 O ATOM 301 CB THR A 40 13.950 -7.276 25.458 1.00 10.74 C ATOM 302 OG1 THR A 40 12.980 -7.592 26.460 1.00 13.09 O ATOM 303 CG2 THR A 40 13.904 -8.349 24.336 1.00 11.69 C ATOM 304 N GLY A 41 15.541 -4.902 26.856 1.00 9.07 N ATOM 305 CA GLY A 41 15.399 -3.782 27.778 1.00 12.68 C ATOM 306 C GLY A 41 16.382 -3.709 28.926 1.00 10.21 C ATOM 307 O GLY A 41 16.017 -3.303 30.017 1.00 14.48 O ATOM 308 N GLN A 42 17.635 -4.057 28.665 1.00 9.76 N ATOM 309 CA GLN A 42 18.648 -4.092 29.720 1.00 13.58 C ATOM 310 C GLN A 42 19.811 -3.134 29.603 1.00 10.49 C ATOM 311 O GLN A 42 20.799 -3.278 30.362 1.00 14.81 O ATOM 312 CB GLN A 42 19.212 -5.521 29.835 1.00 16.06 C ATOM 313 CG GLN A 42 18.174 -6.569 30.174 1.00 17.42 C ATOM 314 CD GLN A 42 17.423 -6.230 31.420 1.00 37.14 C ATOM 315 OE1 GLN A 42 17.995 -5.750 32.393 1.00 37.69 O ATOM 316 NE2 GLN A 42 16.130 -6.478 31.404 1.00 33.78 N ATOM 317 N ALA A 43 19.744 -2.181 28.673 1.00 11.18 N ATOM 318 CA ALA A 43 20.859 -1.223 28.578 1.00 9.36 C ATOM 319 C ALA A 43 20.835 -0.423 29.866 1.00 8.37 C ATOM 320 O ALA A 43 19.771 0.059 30.299 1.00 11.83 O ATOM 321 CB ALA A 43 20.694 -0.279 27.393 1.00 11.86 C ATOM 322 N GLU A 44 22.011 -0.223 30.446 1.00 14.10 N ATOM 323 CA GLU A 44 22.106 0.501 31.702 1.00 14.96 C ATOM 324 C GLU A 44 21.695 1.955 31.595 1.00 10.88 C ATOM 325 O GLU A 44 22.134 2.661 30.701 1.00 15.31 O ATOM 326 CB GLU A 44 23.546 0.433 32.257 1.00 17.24 C ATOM 327 CG GLU A 44 23.753 1.341 33.470 1.00 19.44 C ATOM 328 CD GLU A 44 25.189 1.399 33.982 1.00 27.38 C ATOM 329 OE1 GLU A 44 26.153 1.114 33.223 1.00 19.27 O ATOM 330 OE2 GLU A 44 25.334 1.754 35.168 1.00 19.13 O ATOM 331 N GLY A 45 20.854 2.411 32.517 1.00 11.51 N ATOM 332 CA GLY A 45 20.489 3.815 32.505 1.00 12.07 C ATOM 333 C GLY A 45 19.524 4.321 31.447 1.00 14.88 C ATOM 334 O GLY A 45 19.344 5.529 31.320 1.00 16.93 O ATOM 335 N TYR A 46 18.948 3.434 30.656 1.00 10.40 N ATOM 336 CA TYR A 46 17.987 3.875 29.654 1.00 8.64 C ATOM 337 C TYR A 46 16.580 3.594 30.182 1.00 9.00 C ATOM 338 O TYR A 46 16.344 2.515 30.757 1.00 11.68 O ATOM 339 CB TYR A 46 18.197 3.141 28.323 1.00 8.45 C ATOM 340 CG TYR A 46 17.237 3.657 27.261 1.00 7.88 C ATOM 341 CD1 TYR A 46 17.518 4.846 26.575 1.00 10.99 C ATOM 342 CD2 TYR A 46 16.016 2.996 27.011 1.00 10.25 C ATOM 343 CE1 TYR A 46 16.595 5.390 25.644 1.00 8.84 C ATOM 344 CE2 TYR A 46 15.091 3.532 26.103 1.00 8.44 C ATOM 345 CZ TYR A 46 15.386 4.725 25.424 1.00 7.92 C ATOM 346 OH TYR A 46 14.453 5.207 24.520 1.00 10.85 O ATOM 347 N SER A 47 15.639 4.504 29.971 1.00 12.49 N ATOM 348 CA SER A 47 14.273 4.290 30.437 1.00 15.12 C ATOM 349 C SER A 47 13.421 3.703 29.321 1.00 10.45 C ATOM 350 O SER A 47 12.905 4.424 28.463 1.00 14.27 O ATOM 351 CB SER A 47 13.636 5.609 30.869 1.00 22.01 C ATOM 352 OG SER A 47 14.385 6.226 31.896 1.00 26.04 O ATOM 353 N TYR A 48 13.244 2.397 29.365 1.00 10.97 N ATOM 354 CA TYR A 48 12.457 1.667 28.391 1.00 12.79 C ATOM 355 C TYR A 48 10.971 1.670 28.698 1.00 14.24 C ATOM 356 O TYR A 48 10.554 1.891 29.837 1.00 13.10 O ATOM 357 CB TYR A 48 12.886 0.193 28.422 1.00 10.11 C ATOM 358 CG TYR A 48 14.248 -0.130 27.877 1.00 7.83 C ATOM 359 CD1 TYR A 48 14.436 -0.369 26.499 1.00 7.20 C ATOM 360 CD2 TYR A 48 15.367 -0.222 28.716 1.00 9.40 C ATOM 361 CE1 TYR A 48 15.697 -0.701 25.984 1.00 11.25 C ATOM 362 CE2 TYR A 48 16.614 -0.536 28.224 1.00 11.02 C ATOM 363 CZ TYR A 48 16.781 -0.790 26.858 1.00 9.25 C ATOM 364 OH TYR A 48 18.008 -1.168 26.409 1.00 10.22 O ATOM 365 N THR A 49 10.164 1.412 27.678 1.00 9.76 N ATOM 366 CA THR A 49 8.767 1.193 27.944 1.00 8.82 C ATOM 367 C THR A 49 8.677 -0.143 28.733 1.00 11.12 C ATOM 368 O THR A 49 9.606 -0.984 28.701 1.00 10.78 O ATOM 369 CB THR A 49 7.951 0.953 26.670 1.00 8.70 C ATOM 370 OG1 THR A 49 8.521 -0.129 25.918 1.00 11.00 O ATOM 371 CG2 THR A 49 7.894 2.223 25.832 1.00 12.47 C ATOM 372 N ASP A 50 7.552 -0.338 29.415 1.00 12.05 N ATOM 373 CA ASP A 50 7.353 -1.591 30.121 1.00 13.91 C ATOM 374 C ASP A 50 7.357 -2.730 29.104 1.00 12.30 C ATOM 375 O ASP A 50 7.861 -3.822 29.405 1.00 10.87 O ATOM 376 CB ASP A 50 6.016 -1.597 30.865 1.00 13.57 C ATOM 377 CG ASP A 50 6.044 -0.760 32.127 1.00 23.67 C ATOM 378 OD1 ASP A 50 7.141 -0.305 32.522 1.00 20.04 O ATOM 379 OD2 ASP A 50 4.950 -0.577 32.711 1.00 25.95 O ATOM 380 N ALA A 51 6.838 -2.467 27.898 1.00 10.81 N ATOM 381 CA ALA A 51 6.802 -3.486 26.846 1.00 9.32 C ATOM 382 C ALA A 51 8.211 -3.972 26.457 1.00 8.24 C ATOM 383 O ALA A 51 8.461 -5.191 26.352 1.00 8.06 O ATOM 384 CB ALA A 51 6.062 -2.975 25.621 1.00 9.30 C ATOM 385 N ASN A 52 9.137 -3.041 26.240 1.00 7.74 N ATOM 386 CA ASN A 52 10.492 -3.449 25.853 1.00 6.32 C ATOM 387 C ASN A 52 11.169 -4.148 27.043 1.00 8.56 C ATOM 388 O ASN A 52 11.974 -5.044 26.852 1.00 11.31 O ATOM 389 CB ASN A 52 11.251 -2.188 25.376 1.00 9.76 C ATOM 390 CG ASN A 52 12.486 -2.494 24.480 1.00 12.44 C ATOM 391 OD1 ASN A 52 12.807 -1.708 23.581 1.00 11.68 O ATOM 392 ND2 ASN A 52 13.173 -3.579 24.739 1.00 9.48 N ATOM 393 N LYS A 53 10.831 -3.758 28.279 1.00 9.85 N ATOM 394 CA LYS A 53 11.435 -4.438 29.423 1.00 16.22 C ATOM 395 C LYS A 53 10.867 -5.827 29.654 1.00 13.27 C ATOM 396 O LYS A 53 11.580 -6.730 30.080 1.00 14.87 O ATOM 397 CB LYS A 53 11.238 -3.609 30.694 1.00 20.34 C ATOM 398 CG LYS A 53 12.191 -2.443 30.730 1.00 25.22 C ATOM 399 CD LYS A 53 12.189 -1.755 32.082 1.00 27.39 C ATOM 400 CE LYS A 53 10.927 -0.928 32.320 1.00 31.25 C ATOM 401 NZ LYS A 53 11.085 -0.077 33.560 1.00 33.31 N ATOM 402 N SER A 54 9.591 -6.002 29.343 1.00 9.84 N ATOM 403 CA SER A 54 8.926 -7.264 29.604 1.00 11.18 C ATOM 404 C SER A 54 8.913 -8.280 28.515 1.00 9.03 C ATOM 405 O SER A 54 8.521 -9.420 28.767 1.00 8.90 O ATOM 406 CB SER A 54 7.483 -6.999 29.979 1.00 11.24 C ATOM 407 OG SER A 54 7.408 -6.227 31.189 1.00 14.89 O ATOM 408 N LYS A 55 9.314 -7.914 27.296 1.00 8.81 N ATOM 409 CA LYS A 55 9.245 -8.914 26.219 1.00 8.77 C ATOM 410 C LYS A 55 9.914 -10.219 26.694 1.00 9.64 C ATOM 411 O LYS A 55 9.384 -11.311 26.489 1.00 10.81 O ATOM 412 CB LYS A 55 9.895 -8.363 24.940 1.00 11.63 C ATOM 413 CG LYS A 55 9.891 -9.369 23.790 1.00 10.69 C ATOM 414 CD LYS A 55 8.487 -9.640 23.208 1.00 9.63 C ATOM 415 CE LYS A 55 8.631 -10.635 22.041 1.00 8.61 C ATOM 416 NZ LYS A 55 7.328 -10.800 21.366 1.00 8.91 N ATOM 417 N GLY A 56 11.084 -10.110 27.303 1.00 9.61 N ATOM 418 CA GLY A 56 11.658 -11.271 27.972 1.00 10.40 C ATOM 419 C GLY A 56 12.490 -12.269 27.233 1.00 11.62 C ATOM 420 O GLY A 56 12.942 -13.270 27.811 1.00 14.14 O ATOM 421 N ILE A 57 12.655 -12.024 25.948 1.00 10.96 N ATOM 422 CA ILE A 57 13.449 -12.906 25.132 1.00 13.21 C ATOM 423 C ILE A 57 14.907 -12.441 25.106 1.00 11.19 C ATOM 424 O ILE A 57 15.223 -11.346 25.568 1.00 9.05 O ATOM 425 CB ILE A 57 12.885 -12.961 23.675 1.00 13.80 C ATOM 426 CG1 ILE A 57 12.915 -11.568 23.027 1.00 14.33 C ATOM 427 CG2 ILE A 57 11.450 -13.522 23.703 1.00 18.52 C ATOM 428 CD1 ILE A 57 14.266 -11.183 22.332 1.00 13.52 C ATOM 429 N VAL A 58 15.793 -13.318 24.648 1.00 11.15 N ATOM 430 CA VAL A 58 17.194 -12.959 24.527 1.00 12.84 C ATOM 431 C VAL A 58 17.482 -12.483 23.096 1.00 9.08 C ATOM 432 O VAL A 58 17.092 -13.114 22.108 1.00 10.60 O ATOM 433 CB VAL A 58 18.101 -14.166 24.876 1.00 11.90 C ATOM 434 CG1 VAL A 58 19.567 -13.802 24.686 1.00 11.60 C ATOM 435 CG2 VAL A 58 17.846 -14.562 26.325 1.00 19.90 C ATOM 436 N TRP A 59 18.131 -11.345 22.958 1.00 9.61 N ATOM 437 CA TRP A 59 18.505 -10.878 21.631 1.00 10.88 C ATOM 438 C TRP A 59 19.632 -11.764 21.030 1.00 11.05 C ATOM 439 O TRP A 59 20.669 -12.038 21.681 1.00 12.30 O ATOM 440 CB TRP A 59 18.992 -9.421 21.696 1.00 11.29 C ATOM 441 CG TRP A 59 17.922 -8.399 21.924 1.00 11.23 C ATOM 442 CD1 TRP A 59 17.922 -7.422 22.879 1.00 11.93 C ATOM 443 CD2 TRP A 59 16.723 -8.212 21.156 1.00 9.99 C ATOM 444 NE1 TRP A 59 16.807 -6.633 22.757 1.00 9.92 N ATOM 445 CE2 TRP A 59 16.044 -7.097 21.708 1.00 9.76 C ATOM 446 CE3 TRP A 59 16.150 -8.867 20.056 1.00 8.77 C ATOM 447 CZ2 TRP A 59 14.814 -6.627 21.198 1.00 8.28 C ATOM 448 CZ3 TRP A 59 14.923 -8.397 19.539 1.00 9.14 C ATOM 449 CH2 TRP A 59 14.267 -7.278 20.118 1.00 8.44 C ATOM 450 N ASN A 60 19.380 -12.242 19.821 1.00 11.07 N ATOM 451 CA ASN A 60 20.374 -13.006 19.054 1.00 11.39 C ATOM 452 C ASN A 60 19.993 -12.827 17.585 1.00 11.38 C ATOM 453 O ASN A 60 19.094 -12.045 17.238 1.00 10.34 O ATOM 454 CB ASN A 60 20.390 -14.499 19.427 1.00 15.43 C ATOM 455 CG ASN A 60 19.020 -15.162 19.414 1.00 16.69 C ATOM 456 OD1 ASN A 60 18.108 -14.756 18.703 1.00 12.87 O ATOM 457 ND2 ASN A 60 18.887 -16.233 20.202 1.00 23.98 N ATOM 458 N ASN A 61 20.646 -13.553 16.694 1.00 13.22 N ATOM 459 CA ASN A 61 20.348 -13.413 15.281 1.00 11.08 C ATOM 460 C ASN A 61 18.875 -13.663 14.956 1.00 13.04 C ATOM 461 O ASN A 61 18.217 -12.886 14.231 1.00 15.18 O ATOM 462 CB ASN A 61 21.229 -14.399 14.526 1.00 12.53 C ATOM 463 CG ASN A 61 20.921 -14.442 13.050 1.00 19.41 C ATOM 464 OD1 ASN A 61 21.520 -13.721 12.258 1.00 21.94 O ATOM 465 ND2 ASN A 61 19.988 -15.283 12.677 1.00 12.23 N ATOM 466 N ASP A 62 18.352 -14.763 15.483 1.00 13.03 N ATOM 467 CA ASP A 62 16.990 -15.139 15.241 1.00 15.43 C ATOM 468 C ASP A 62 15.971 -14.064 15.713 1.00 15.26 C ATOM 469 O ASP A 62 15.106 -13.618 14.955 1.00 16.15 O ATOM 470 CB ASP A 62 16.757 -16.496 15.942 1.00 18.96 C ATOM 471 CG ASP A 62 15.334 -17.006 15.816 1.00 29.47 C ATOM 472 OD1 ASP A 62 14.596 -16.924 16.821 1.00 42.88 O ATOM 473 OD2 ASP A 62 14.965 -17.505 14.735 1.00 46.42 O ATOM 474 N THR A 63 16.093 -13.615 16.945 1.00 14.52 N ATOM 475 CA THR A 63 15.125 -12.654 17.433 1.00 10.39 C ATOM 476 C THR A 63 15.289 -11.242 16.843 1.00 10.98 C ATOM 477 O THR A 63 14.282 -10.551 16.593 1.00 11.61 O ATOM 478 CB THR A 63 15.151 -12.596 18.957 1.00 8.62 C ATOM 479 OG1 THR A 63 16.468 -12.286 19.420 1.00 9.88 O ATOM 480 CG2 THR A 63 14.714 -13.991 19.535 1.00 11.05 C ATOM 481 N LEU A 64 16.528 -10.812 16.589 1.00 10.40 N ATOM 482 CA LEU A 64 16.728 -9.481 16.001 1.00 9.12 C ATOM 483 C LEU A 64 16.219 -9.470 14.568 1.00 13.22 C ATOM 484 O LEU A 64 15.610 -8.476 14.107 1.00 10.83 O ATOM 485 CB LEU A 64 18.206 -9.068 16.047 1.00 10.58 C ATOM 486 CG LEU A 64 18.736 -8.617 17.414 1.00 14.19 C ATOM 487 CD1 LEU A 64 20.275 -8.586 17.404 1.00 11.73 C ATOM 488 CD2 LEU A 64 18.167 -7.217 17.720 1.00 16.03 C ATOM 489 N MET A 65 16.432 -10.563 13.834 1.00 10.92 N ATOM 490 CA MET A 65 15.916 -10.589 12.474 1.00 7.87 C ATOM 491 C MET A 65 14.399 -10.454 12.455 1.00 14.74 C ATOM 492 O MET A 65 13.851 -9.747 11.600 1.00 17.62 O ATOM 493 CB MET A 65 16.335 -11.878 11.765 1.00 12.56 C ATOM 494 CG MET A 65 17.806 -11.915 11.332 1.00 14.12 C ATOM 495 SD MET A 65 18.152 -10.770 9.973 1.00 13.37 S ATOM 496 CE MET A 65 17.298 -11.580 8.651 1.00 13.78 C ATOM 497 N GLU A 66 13.712 -11.097 13.406 1.00 9.63 N ATOM 498 CA GLU A 66 12.258 -11.020 13.432 1.00 13.10 C ATOM 499 C GLU A 66 11.827 -9.626 13.862 1.00 12.65 C ATOM 500 O GLU A 66 10.963 -8.994 13.225 1.00 11.84 O ATOM 501 CB GLU A 66 11.645 -12.083 14.358 1.00 12.35 C ATOM 502 CG GLU A 66 10.145 -11.957 14.481 1.00 10.87 C ATOM 503 CD GLU A 66 9.517 -13.070 15.299 1.00 22.38 C ATOM 504 OE1 GLU A 66 10.209 -14.059 15.583 1.00 25.78 O ATOM 505 OE2 GLU A 66 8.317 -12.948 15.643 1.00 25.66 O ATOM 506 N TYR A 67 12.438 -9.140 14.933 1.00 9.76 N ATOM 507 CA TYR A 67 12.100 -7.813 15.438 1.00 9.30 C ATOM 508 C TYR A 67 12.285 -6.669 14.417 1.00 6.55 C ATOM 509 O TYR A 67 11.406 -5.851 14.232 1.00 11.46 O ATOM 510 CB TYR A 67 12.968 -7.522 16.680 1.00 8.84 C ATOM 511 CG TYR A 67 12.919 -6.107 17.198 1.00 10.16 C ATOM 512 CD1 TYR A 67 14.056 -5.299 17.185 1.00 10.89 C ATOM 513 CD2 TYR A 67 11.768 -5.606 17.800 1.00 7.48 C ATOM 514 CE1 TYR A 67 14.068 -4.030 17.782 1.00 9.99 C ATOM 515 CE2 TYR A 67 11.779 -4.345 18.393 1.00 8.09 C ATOM 516 CZ TYR A 67 12.936 -3.570 18.381 1.00 10.91 C ATOM 517 OH TYR A 67 12.941 -2.340 19.003 1.00 15.10 O ATOM 518 N LEU A 68 13.440 -6.636 13.773 1.00 8.29 N ATOM 519 CA LEU A 68 13.758 -5.538 12.855 1.00 9.09 C ATOM 520 C LEU A 68 12.886 -5.516 11.620 1.00 9.65 C ATOM 521 O LEU A 68 12.851 -4.508 10.932 1.00 10.94 O ATOM 522 CB LEU A 68 15.230 -5.582 12.483 1.00 9.29 C ATOM 523 CG LEU A 68 16.126 -5.259 13.691 1.00 9.09 C ATOM 524 CD1 LEU A 68 17.593 -5.383 13.335 1.00 13.11 C ATOM 525 CD2 LEU A 68 15.856 -3.844 14.201 1.00 12.46 C ATOM 526 N GLU A 69 12.229 -6.631 11.314 1.00 8.21 N ATOM 527 CA GLU A 69 11.304 -6.623 10.187 1.00 8.87 C ATOM 528 C GLU A 69 10.058 -5.793 10.495 1.00 10.36 C ATOM 529 O GLU A 69 9.454 -5.166 9.608 1.00 12.14 O ATOM 530 CB GLU A 69 10.879 -8.030 9.842 1.00 11.12 C ATOM 531 CG GLU A 69 10.148 -8.105 8.526 1.00 15.95 C ATOM 532 CD GLU A 69 9.523 -9.455 8.307 1.00 26.64 C ATOM 533 OE1 GLU A 69 9.331 -9.830 7.128 1.00 30.73 O ATOM 534 OE2 GLU A 69 9.211 -10.129 9.319 1.00 27.98 O ATOM 535 N ASN A 70 9.647 -5.778 11.754 1.00 9.52 N ATOM 536 CA ASN A 70 8.447 -5.057 12.155 1.00 11.33 C ATOM 537 C ASN A 70 8.517 -4.905 13.668 1.00 8.64 C ATOM 538 O ASN A 70 7.991 -5.736 14.447 1.00 8.58 O ATOM 539 CB ASN A 70 7.191 -5.820 11.767 1.00 10.78 C ATOM 540 CG ASN A 70 5.937 -4.992 12.007 1.00 13.66 C ATOM 541 OD1 ASN A 70 5.948 -4.100 12.848 1.00 12.65 O ATOM 542 ND2 ASN A 70 4.861 -5.282 11.269 1.00 13.65 N ATOM 543 N PRO A 71 9.164 -3.828 14.121 1.00 8.64 N ATOM 544 CA PRO A 71 9.309 -3.619 15.566 1.00 9.95 C ATOM 545 C PRO A 71 8.069 -3.642 16.423 1.00 8.99 C ATOM 546 O PRO A 71 8.046 -4.341 17.452 1.00 10.86 O ATOM 547 CB PRO A 71 10.092 -2.315 15.664 1.00 7.30 C ATOM 548 CG PRO A 71 10.958 -2.348 14.381 1.00 12.08 C ATOM 549 CD PRO A 71 9.983 -2.878 13.342 1.00 9.85 C ATOM 550 N LYS A 72 7.045 -2.892 16.033 1.00 8.96 N ATOM 551 CA LYS A 72 5.846 -2.860 16.850 1.00 12.03 C ATOM 552 C LYS A 72 5.087 -4.165 16.890 1.00 13.16 C ATOM 553 O LYS A 72 4.399 -4.415 17.866 1.00 11.56 O ATOM 554 CB LYS A 72 4.910 -1.720 16.443 1.00 18.50 C ATOM 555 CG LYS A 72 4.304 -1.843 15.081 1.00 21.20 C ATOM 556 CD LYS A 72 3.417 -0.623 14.791 1.00 34.18 C ATOM 557 CE LYS A 72 2.421 -0.383 15.918 1.00 31.63 C ATOM 558 NZ LYS A 72 1.508 0.761 15.663 1.00 47.15 N ATOM 559 N LYS A 73 5.209 -5.004 15.858 1.00 8.34 N ATOM 560 CA LYS A 73 4.508 -6.292 15.879 1.00 10.91 C ATOM 561 C LYS A 73 5.155 -7.166 16.924 1.00 9.24 C ATOM 562 O LYS A 73 4.470 -7.868 17.679 1.00 12.01 O ATOM 563 CB LYS A 73 4.606 -6.970 14.513 1.00 7.92 C ATOM 564 CG LYS A 73 3.996 -8.329 14.482 1.00 12.95 C ATOM 565 CD LYS A 73 4.079 -8.927 13.070 1.00 15.46 C ATOM 566 CE LYS A 73 3.648 -10.393 13.017 1.00 28.44 C ATOM 567 NZ LYS A 73 2.171 -10.556 13.096 1.00 46.09 N ATOM 568 N TYR A 74 6.484 -7.123 16.993 1.00 10.47 N ATOM 569 CA TYR A 74 7.193 -7.949 17.951 1.00 7.77 C ATOM 570 C TYR A 74 7.105 -7.395 19.375 1.00 8.90 C ATOM 571 O TYR A 74 7.050 -8.177 20.353 1.00 9.71 O ATOM 572 CB TYR A 74 8.656 -8.058 17.505 1.00 10.77 C ATOM 573 CG TYR A 74 9.465 -9.143 18.162 1.00 9.98 C ATOM 574 CD1 TYR A 74 9.176 -10.486 17.932 1.00 11.55 C ATOM 575 CD2 TYR A 74 10.540 -8.829 18.969 1.00 10.22 C ATOM 576 CE1 TYR A 74 9.952 -11.476 18.495 1.00 12.06 C ATOM 577 CE2 TYR A 74 11.326 -9.798 19.534 1.00 11.94 C ATOM 578 CZ TYR A 74 11.029 -11.128 19.291 1.00 10.03 C ATOM 579 OH TYR A 74 11.806 -12.121 19.812 1.00 12.72 O ATOM 580 N ILE A 75 7.156 -6.069 19.512 1.00 10.53 N ATOM 581 CA ILE A 75 7.051 -5.459 20.826 1.00 13.52 C ATOM 582 C ILE A 75 5.911 -4.421 20.835 1.00 8.84 C ATOM 583 O ILE A 75 6.131 -3.221 20.756 1.00 8.77 O ATOM 584 CB ILE A 75 8.421 -4.824 21.279 1.00 6.74 C ATOM 585 CG1 ILE A 75 9.517 -5.902 21.232 1.00 8.31 C ATOM 586 CG2 ILE A 75 8.234 -4.240 22.688 1.00 10.15 C ATOM 587 CD1 ILE A 75 10.841 -5.499 21.803 1.00 8.72 C ATOM 588 N PRO A 76 4.662 -4.909 20.923 1.00 8.73 N ATOM 589 CA PRO A 76 3.518 -3.992 20.936 1.00 8.85 C ATOM 590 C PRO A 76 3.646 -3.043 22.119 1.00 8.25 C ATOM 591 O PRO A 76 3.940 -3.476 23.232 1.00 10.07 O ATOM 592 CB PRO A 76 2.305 -4.931 21.020 1.00 10.25 C ATOM 593 CG PRO A 76 2.862 -6.214 21.395 1.00 15.18 C ATOM 594 CD PRO A 76 4.208 -6.294 20.788 1.00 10.14 C ATOM 595 N GLY A 77 3.434 -1.756 21.865 1.00 10.51 N ATOM 596 CA GLY A 77 3.602 -0.747 22.904 1.00 13.96 C ATOM 597 C GLY A 77 4.990 -0.106 22.902 1.00 9.81 C ATOM 598 O GLY A 77 5.244 0.823 23.681 1.00 11.78 O ATOM 599 N THR A 78 5.881 -0.569 22.033 1.00 8.06 N ATOM 600 CA THR A 78 7.209 0.017 22.012 1.00 8.59 C ATOM 601 C THR A 78 7.192 1.472 21.595 1.00 10.07 C ATOM 602 O THR A 78 6.323 1.918 20.832 1.00 10.71 O ATOM 603 CB THR A 78 8.157 -0.744 21.073 1.00 12.40 C ATOM 604 OG1 THR A 78 9.459 -0.143 21.188 1.00 10.98 O ATOM 605 CG2 THR A 78 7.726 -0.642 19.611 1.00 9.13 C ATOM 606 N LYS A 79 8.149 2.238 22.109 1.00 7.96 N ATOM 607 CA LYS A 79 8.249 3.647 21.739 1.00 8.54 C ATOM 608 C LYS A 79 9.321 3.819 20.640 1.00 10.95 C ATOM 609 O LYS A 79 9.689 4.945 20.291 1.00 9.37 O ATOM 610 CB LYS A 79 8.555 4.523 22.981 1.00 9.76 C ATOM 611 CG LYS A 79 9.923 4.315 23.603 1.00 10.71 C ATOM 612 CD LYS A 79 10.075 5.247 24.796 1.00 11.71 C ATOM 613 CE LYS A 79 11.291 4.913 25.633 1.00 8.97 C ATOM 614 NZ LYS A 79 11.640 6.018 26.616 1.00 17.41 N ATOM 615 N MET A 80 9.857 2.708 20.123 1.00 8.33 N ATOM 616 CA MET A 80 10.751 2.806 18.992 1.00 7.90 C ATOM 617 C MET A 80 9.795 2.897 17.781 1.00 6.93 C ATOM 618 O MET A 80 9.123 1.935 17.400 1.00 8.76 O ATOM 619 CB MET A 80 11.640 1.561 18.841 1.00 9.28 C ATOM 620 CG MET A 80 12.289 1.467 17.448 1.00 8.41 C ATOM 621 SD MET A 80 13.606 0.232 17.460 1.00 10.18 S ATOM 622 CE MET A 80 13.671 -0.327 15.725 1.00 6.58 C ATOM 623 N ILE A 81 9.734 4.077 17.185 1.00 7.91 N ATOM 624 CA ILE A 81 8.851 4.323 16.069 1.00 10.92 C ATOM 625 C ILE A 81 9.653 4.236 14.767 1.00 9.33 C ATOM 626 O ILE A 81 10.299 5.199 14.338 1.00 9.42 O ATOM 627 CB ILE A 81 8.162 5.683 16.268 1.00 10.01 C ATOM 628 CG1 ILE A 81 7.531 5.762 17.679 1.00 11.80 C ATOM 629 CG2 ILE A 81 7.088 5.868 15.209 1.00 9.73 C ATOM 630 CD1 ILE A 81 6.538 4.631 18.066 1.00 12.00 C ATOM 631 N PHE A 82 9.589 3.053 14.173 1.00 8.65 N ATOM 632 CA PHE A 82 10.348 2.714 12.962 1.00 7.10 C ATOM 633 C PHE A 82 9.649 1.530 12.352 1.00 6.64 C ATOM 634 O PHE A 82 9.387 0.543 13.034 1.00 10.72 O ATOM 635 CB PHE A 82 11.794 2.361 13.370 1.00 12.65 C ATOM 636 CG PHE A 82 12.664 1.950 12.221 1.00 7.77 C ATOM 637 CD1 PHE A 82 12.939 0.592 11.995 1.00 9.53 C ATOM 638 CD2 PHE A 82 13.136 2.907 11.322 1.00 8.81 C ATOM 639 CE1 PHE A 82 13.669 0.195 10.866 1.00 11.61 C ATOM 640 CE2 PHE A 82 13.861 2.533 10.196 1.00 11.75 C ATOM 641 CZ PHE A 82 14.122 1.167 9.965 1.00 12.85 C ATOM 642 N ALA A 83 9.391 1.624 11.045 1.00 8.98 N ATOM 643 CA ALA A 83 8.622 0.587 10.394 1.00 12.48 C ATOM 644 C ALA A 83 9.216 -0.795 10.221 1.00 10.61 C ATOM 645 O ALA A 83 8.488 -1.785 10.190 1.00 12.63 O ATOM 646 CB ALA A 83 8.115 1.101 9.060 1.00 12.53 C ATOM 647 N GLY A 84 10.533 -0.844 10.131 1.00 11.20 N ATOM 648 CA GLY A 84 11.244 -2.087 9.946 1.00 9.67 C ATOM 649 C GLY A 84 12.015 -2.094 8.631 1.00 13.84 C ATOM 650 O GLY A 84 11.773 -1.281 7.730 1.00 13.47 O ATOM 651 N ILE A 85 12.994 -2.997 8.558 1.00 12.04 N ATOM 652 CA ILE A 85 13.797 -3.233 7.350 1.00 11.14 C ATOM 653 C ILE A 85 13.044 -4.447 6.736 1.00 15.40 C ATOM 654 O ILE A 85 13.120 -5.573 7.258 1.00 11.78 O ATOM 655 CB ILE A 85 15.235 -3.691 7.688 1.00 13.94 C ATOM 656 CG1 ILE A 85 16.008 -2.642 8.513 1.00 16.50 C ATOM 657 CG2 ILE A 85 15.960 -3.985 6.410 1.00 17.90 C ATOM 658 CD1 ILE A 85 16.159 -1.318 7.847 1.00 19.08 C ATOM 659 N LYS A 86 12.340 -4.251 5.629 1.00 12.88 N ATOM 660 CA LYS A 86 11.545 -5.321 5.086 1.00 13.77 C ATOM 661 C LYS A 86 12.331 -6.379 4.310 1.00 12.68 C ATOM 662 O LYS A 86 11.984 -7.564 4.357 1.00 14.86 O ATOM 663 CB LYS A 86 10.409 -4.710 4.273 1.00 14.98 C ATOM 664 CG LYS A 86 9.649 -3.594 5.051 1.00 22.28 C ATOM 665 CD LYS A 86 9.024 -4.124 6.375 1.00 17.05 C ATOM 666 CE LYS A 86 8.116 -3.059 7.016 1.00 16.83 C ATOM 667 NZ LYS A 86 7.385 -3.656 8.196 1.00 19.67 N ATOM 668 N LYS A 87 13.409 -5.991 3.639 1.00 13.54 N ATOM 669 CA LYS A 87 14.176 -6.962 2.880 1.00 16.17 C ATOM 670 C LYS A 87 15.042 -7.825 3.783 1.00 12.87 C ATOM 671 O LYS A 87 15.874 -7.318 4.552 1.00 11.99 O ATOM 672 CB LYS A 87 15.073 -6.254 1.850 1.00 16.70 C ATOM 673 CG LYS A 87 14.340 -5.463 0.789 1.00 31.77 C ATOM 674 CD LYS A 87 15.363 -4.768 -0.107 1.00 43.34 C ATOM 675 CE LYS A 87 14.719 -4.077 -1.299 1.00 42.51 C ATOM 676 NZ LYS A 87 15.755 -3.337 -2.057 1.00 39.27 N ATOM 677 N LYS A 88 14.871 -9.137 3.680 1.00 13.70 N ATOM 678 CA LYS A 88 15.670 -10.036 4.493 1.00 13.82 C ATOM 679 C LYS A 88 17.175 -9.844 4.369 1.00 11.48 C ATOM 680 O LYS A 88 17.875 -9.856 5.367 1.00 14.05 O ATOM 681 CB LYS A 88 15.316 -11.485 4.177 1.00 17.02 C ATOM 682 CG LYS A 88 15.864 -12.437 5.191 1.00 20.92 C ATOM 683 CD LYS A 88 15.187 -13.800 5.052 1.00 32.44 C ATOM 684 CE LYS A 88 13.852 -13.807 5.789 1.00 43.82 C ATOM 685 NZ LYS A 88 12.779 -14.472 4.999 1.00 43.73 N ATOM 686 N GLY A 89 17.689 -9.686 3.153 1.00 16.03 N ATOM 687 CA GLY A 89 19.121 -9.514 3.012 1.00 15.57 C ATOM 688 C GLY A 89 19.698 -8.272 3.677 1.00 9.46 C ATOM 689 O GLY A 89 20.792 -8.291 4.246 1.00 13.39 O ATOM 690 N GLU A 90 18.942 -7.190 3.590 1.00 12.95 N ATOM 691 CA GLU A 90 19.341 -5.921 4.171 1.00 12.71 C ATOM 692 C GLU A 90 19.317 -6.086 5.678 1.00 10.55 C ATOM 693 O GLU A 90 20.189 -5.610 6.372 1.00 12.55 O ATOM 694 CB GLU A 90 18.358 -4.839 3.731 1.00 9.55 C ATOM 695 CG GLU A 90 18.757 -3.438 4.149 1.00 13.19 C ATOM 696 CD GLU A 90 17.710 -2.402 3.747 1.00 23.92 C ATOM 697 OE1 GLU A 90 17.653 -1.307 4.360 1.00 18.93 O ATOM 698 OE2 GLU A 90 16.934 -2.685 2.809 1.00 17.36 O ATOM 699 N ARG A 91 18.327 -6.816 6.169 1.00 13.89 N ATOM 700 CA ARG A 91 18.216 -7.029 7.599 1.00 15.23 C ATOM 701 C ARG A 91 19.391 -7.896 8.092 1.00 10.78 C ATOM 702 O ARG A 91 20.013 -7.620 9.126 1.00 12.96 O ATOM 703 CB ARG A 91 16.860 -7.682 7.877 1.00 16.27 C ATOM 704 CG ARG A 91 16.149 -7.158 9.087 1.00 21.97 C ATOM 705 CD ARG A 91 14.649 -7.445 9.018 1.00 15.77 C ATOM 706 NE ARG A 91 14.339 -8.848 8.778 1.00 19.49 N ATOM 707 CZ ARG A 91 13.645 -9.280 7.737 1.00 18.02 C ATOM 708 NH1 ARG A 91 13.393 -10.565 7.577 1.00 23.68 N ATOM 709 NH2 ARG A 91 13.219 -8.414 6.833 1.00 20.27 N ATOM 710 N GLN A 92 19.720 -8.945 7.335 1.00 12.48 N ATOM 711 CA GLN A 92 20.821 -9.813 7.732 1.00 9.66 C ATOM 712 C GLN A 92 22.184 -9.067 7.765 1.00 12.50 C ATOM 713 O GLN A 92 22.999 -9.281 8.672 1.00 13.07 O ATOM 714 CB GLN A 92 20.939 -11.000 6.772 1.00 11.67 C ATOM 715 CG GLN A 92 21.839 -12.136 7.292 1.00 11.19 C ATOM 716 CD GLN A 92 21.308 -12.742 8.600 1.00 11.14 C ATOM 717 OE1 GLN A 92 21.883 -12.559 9.677 1.00 17.98 O ATOM 718 NE2 GLN A 92 20.208 -13.439 8.503 1.00 12.83 N ATOM 719 N ASP A 93 22.440 -8.219 6.765 1.00 11.23 N ATOM 720 CA ASP A 93 23.673 -7.448 6.724 1.00 12.08 C ATOM 721 C ASP A 93 23.670 -6.483 7.911 1.00 11.03 C ATOM 722 O ASP A 93 24.679 -6.298 8.563 1.00 12.19 O ATOM 723 CB ASP A 93 23.785 -6.665 5.421 1.00 10.27 C ATOM 724 CG ASP A 93 24.031 -7.558 4.232 1.00 20.69 C ATOM 725 OD1 ASP A 93 24.377 -8.751 4.400 1.00 15.50 O ATOM 726 OD2 ASP A 93 23.884 -7.046 3.117 1.00 16.63 O ATOM 727 N LEU A 94 22.517 -5.886 8.212 1.00 12.72 N ATOM 728 CA LEU A 94 22.458 -5.003 9.379 1.00 12.12 C ATOM 729 C LEU A 94 22.753 -5.780 10.681 1.00 8.34 C ATOM 730 O LEU A 94 23.496 -5.298 11.524 1.00 13.31 O ATOM 731 CB LEU A 94 21.086 -4.312 9.444 1.00 10.50 C ATOM 732 CG LEU A 94 20.869 -3.552 10.745 1.00 9.51 C ATOM 733 CD1 LEU A 94 21.841 -2.391 10.860 1.00 10.89 C ATOM 734 CD2 LEU A 94 19.425 -3.046 10.757 1.00 13.92 C ATOM 735 N VAL A 95 22.159 -6.972 10.853 1.00 10.39 N ATOM 736 CA VAL A 95 22.456 -7.778 12.038 1.00 9.99 C ATOM 737 C VAL A 95 23.943 -8.121 12.070 1.00 12.43 C ATOM 738 O VAL A 95 24.557 -8.109 13.120 1.00 12.97 O ATOM 739 CB VAL A 95 21.628 -9.061 12.045 1.00 11.27 C ATOM 740 CG1 VAL A 95 22.162 -10.056 13.077 1.00 17.97 C ATOM 741 CG2 VAL A 95 20.191 -8.688 12.346 1.00 13.67 C ATOM 742 N ALA A 96 24.547 -8.430 10.928 1.00 11.09 N ATOM 743 CA ALA A 96 25.982 -8.724 10.931 1.00 14.99 C ATOM 744 C ALA A 96 26.789 -7.532 11.482 1.00 13.56 C ATOM 745 O ALA A 96 27.707 -7.688 12.326 1.00 12.20 O ATOM 746 CB ALA A 96 26.434 -9.059 9.533 1.00 14.25 C ATOM 747 N TYR A 97 26.423 -6.329 11.041 1.00 11.65 N ATOM 748 CA TYR A 97 27.102 -5.122 11.502 1.00 10.96 C ATOM 749 C TYR A 97 26.860 -4.947 13.002 1.00 11.44 C ATOM 750 O TYR A 97 27.791 -4.666 13.765 1.00 13.04 O ATOM 751 CB TYR A 97 26.606 -3.857 10.763 1.00 13.65 C ATOM 752 CG TYR A 97 27.042 -2.586 11.447 1.00 16.16 C ATOM 753 CD1 TYR A 97 28.371 -2.157 11.384 1.00 12.36 C ATOM 754 CD2 TYR A 97 26.141 -1.830 12.209 1.00 12.41 C ATOM 755 CE1 TYR A 97 28.795 -0.999 12.070 1.00 15.86 C ATOM 756 CE2 TYR A 97 26.554 -0.700 12.883 1.00 11.76 C ATOM 757 CZ TYR A 97 27.881 -0.289 12.808 1.00 12.01 C ATOM 758 OH TYR A 97 28.277 0.829 13.500 1.00 14.68 O ATOM 759 N LEU A 98 25.611 -5.106 13.450 1.00 12.02 N ATOM 760 CA LEU A 98 25.338 -4.946 14.881 1.00 11.98 C ATOM 761 C LEU A 98 26.169 -5.907 15.719 1.00 15.18 C ATOM 762 O LEU A 98 26.734 -5.511 16.730 1.00 10.48 O ATOM 763 CB LEU A 98 23.854 -5.183 15.170 1.00 11.17 C ATOM 764 CG LEU A 98 22.896 -4.075 14.687 1.00 11.10 C ATOM 765 CD1 LEU A 98 21.444 -4.511 14.971 1.00 12.41 C ATOM 766 CD2 LEU A 98 23.222 -2.744 15.388 1.00 13.44 C ATOM 767 N LYS A 99 26.239 -7.159 15.288 1.00 12.70 N ATOM 768 CA LYS A 99 27.018 -8.158 16.037 1.00 12.55 C ATOM 769 C LYS A 99 28.464 -7.732 16.139 1.00 16.50 C ATOM 770 O LYS A 99 29.105 -7.865 17.188 1.00 15.55 O ATOM 771 CB LYS A 99 26.955 -9.531 15.378 1.00 15.36 C ATOM 772 CG LYS A 99 27.539 -10.636 16.299 1.00 16.47 C ATOM 773 CD LYS A 99 27.562 -11.986 15.655 1.00 20.32 C ATOM 774 CE LYS A 99 26.191 -12.464 15.255 1.00 21.80 C ATOM 775 NZ LYS A 99 26.261 -13.911 14.811 1.00 20.45 N ATOM 776 N SER A 100 28.978 -7.193 15.042 1.00 14.25 N ATOM 777 CA SER A 100 30.386 -6.770 15.009 1.00 13.61 C ATOM 778 C SER A 100 30.677 -5.506 15.811 1.00 15.17 C ATOM 779 O SER A 100 31.725 -5.382 16.450 1.00 21.22 O ATOM 780 CB SER A 100 30.845 -6.539 13.558 1.00 18.15 C ATOM 781 OG SER A 100 30.334 -5.295 13.060 1.00 27.47 O ATOM 782 N ALA A 101 29.740 -4.567 15.791 1.00 12.65 N ATOM 783 CA ALA A 101 29.943 -3.280 16.444 1.00 11.50 C ATOM 784 C ALA A 101 29.533 -3.137 17.898 1.00 10.14 C ATOM 785 O ALA A 101 29.875 -2.131 18.569 1.00 14.10 O ATOM 786 CB ALA A 101 29.248 -2.202 15.606 1.00 15.58 C ATOM 787 N THR A 102 28.837 -4.137 18.426 1.00 15.41 N ATOM 788 CA THR A 102 28.386 -4.036 19.801 1.00 13.20 C ATOM 789 C THR A 102 29.129 -4.913 20.802 1.00 21.31 C ATOM 790 O THR A 102 28.685 -5.076 21.934 1.00 16.67 O ATOM 791 CB THR A 102 26.840 -4.267 19.896 1.00 9.03 C ATOM 792 OG1 THR A 102 26.511 -5.589 19.461 1.00 11.66 O ATOM 793 CG2 THR A 102 26.077 -3.248 18.986 1.00 9.67 C ATOM 794 N SER A 103 30.266 -5.475 20.389 1.00 21.45 N ATOM 795 CA SER A 103 31.107 -6.274 21.299 1.00 20.16 C ATOM 796 C SER A 103 32.528 -6.220 20.742 1.00 32.75 C ATOM 797 O SER A 103 33.505 -6.380 21.512 1.00 22.58 O ATOM 798 CB SER A 103 30.630 -7.736 21.418 1.00 26.45 C ATOM 799 OG SER A 103 30.805 -8.456 20.212 1.00 35.69 O ATOM 800 OXT SER A 103 32.634 -6.007 19.519 1.00 28.74 O TER 801 SER A 103 END theseus_src/examples/d1m60a_.pdb000644 000765 000765 00000411133 12153671503 020157 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1m60a_ [74519] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1m60a_ REMARK 99 ASTRAL SCOP-sun: 74519 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1m60 REMARK 99 ASTRAL Source-PDB-REVDAT: 20-NOV-02 REMARK 99 ASTRAL Region: a: REMARK 99 ASTRAL ASTRAL-SPACI: 0.02 (not valid) REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.02 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N GLY A 1 -10.282 12.324 5.843 1.00 10.00 N ATOM 2 CA GLY A 1 -9.287 11.943 6.850 1.00 10.00 C ATOM 3 C GLY A 1 -8.167 12.979 6.841 1.00 10.00 C ATOM 4 O GLY A 1 -8.253 13.948 6.089 1.00 10.00 O ATOM 5 1H GLY A 1 -9.726 12.491 5.021 1.00 10.00 H ATOM 6 2H GLY A 1 -10.999 11.615 5.659 1.00 10.00 H ATOM 7 3H GLY A 1 -10.715 13.192 6.115 1.00 10.00 H ATOM 8 1HA GLY A 1 -9.753 11.896 7.835 1.00 10.00 H ATOM 9 2HA GLY A 1 -8.877 10.970 6.589 1.00 10.00 H ATOM 10 N ASP A 2 -7.146 12.753 7.659 1.00 10.00 N ATOM 11 CA ASP A 2 -6.201 13.717 8.193 1.00 10.00 C ATOM 12 C ASP A 2 -4.811 13.083 8.161 1.00 10.00 C ATOM 13 O ASP A 2 -4.672 11.912 8.498 1.00 10.00 O ATOM 14 CB ASP A 2 -6.602 13.977 9.654 1.00 10.00 C ATOM 15 CG ASP A 2 -8.045 14.446 9.802 1.00 10.00 C ATOM 16 OD1 ASP A 2 -8.889 13.583 10.147 1.00 10.00 O ATOM 17 OD2 ASP A 2 -8.282 15.644 9.555 1.00 10.00 O ATOM 18 H ASP A 2 -7.198 11.882 8.177 1.00 10.00 H ATOM 19 HA ASP A 2 -6.200 14.645 7.619 1.00 10.00 H ATOM 20 1HB ASP A 2 -6.512 13.049 10.208 1.00 10.00 H ATOM 21 2HB ASP A 2 -5.920 14.686 10.114 1.00 10.00 H ATOM 22 N VAL A 3 -3.767 13.831 7.793 1.00 10.00 N ATOM 23 CA VAL A 3 -2.408 13.313 7.736 1.00 10.00 C ATOM 24 C VAL A 3 -1.926 12.892 9.123 1.00 10.00 C ATOM 25 O VAL A 3 -1.236 11.887 9.261 1.00 10.00 O ATOM 26 CB VAL A 3 -1.502 14.396 7.134 1.00 10.00 C ATOM 27 CG1 VAL A 3 -0.011 14.148 7.295 1.00 10.00 C ATOM 28 CG2 VAL A 3 -1.777 14.596 5.642 1.00 10.00 C ATOM 29 H VAL A 3 -3.886 14.798 7.538 1.00 10.00 H ATOM 30 HA VAL A 3 -2.402 12.434 7.095 1.00 10.00 H ATOM 31 HB VAL A 3 -1.680 15.306 7.680 1.00 10.00 H ATOM 32 1HG1 VAL A 3 0.242 14.045 8.347 1.00 10.00 H ATOM 33 2HG1 VAL A 3 0.254 13.258 6.743 1.00 10.00 H ATOM 34 3HG1 VAL A 3 0.525 15.002 6.886 1.00 10.00 H ATOM 35 1HG2 VAL A 3 -1.363 13.752 5.098 1.00 10.00 H ATOM 36 2HG2 VAL A 3 -2.844 14.666 5.442 1.00 10.00 H ATOM 37 3HG2 VAL A 3 -1.279 15.500 5.295 1.00 10.00 H ATOM 38 N GLU A 4 -2.252 13.666 10.158 1.00 10.00 N ATOM 39 CA GLU A 4 -1.765 13.408 11.500 1.00 10.00 C ATOM 40 C GLU A 4 -2.344 12.096 12.021 1.00 10.00 C ATOM 41 O GLU A 4 -1.635 11.262 12.580 1.00 10.00 O ATOM 42 CB GLU A 4 -2.119 14.587 12.399 1.00 10.00 C ATOM 43 CG GLU A 4 -1.365 15.844 11.953 1.00 10.00 C ATOM 44 CD GLU A 4 -1.615 16.995 12.915 1.00 10.00 C ATOM 45 OE1 GLU A 4 -1.289 16.806 14.106 1.00 10.00 O ATOM 46 OE2 GLU A 4 -2.135 18.027 12.442 1.00 10.00 O ATOM 47 H GLU A 4 -2.838 14.471 10.021 1.00 10.00 H ATOM 48 HA GLU A 4 -0.681 13.332 11.470 1.00 10.00 H ATOM 49 1HB GLU A 4 -3.191 14.775 12.382 1.00 10.00 H ATOM 50 2HB GLU A 4 -1.824 14.350 13.418 1.00 10.00 H ATOM 51 1HG GLU A 4 -0.293 15.649 11.945 1.00 10.00 H ATOM 52 2HG GLU A 4 -1.674 16.139 10.951 1.00 10.00 H ATOM 53 N LYS A 5 -3.643 11.895 11.807 1.00 10.00 N ATOM 54 CA LYS A 5 -4.291 10.635 12.080 1.00 10.00 C ATOM 55 C LYS A 5 -3.659 9.560 11.195 1.00 10.00 C ATOM 56 O LYS A 5 -3.238 8.528 11.702 1.00 10.00 O ATOM 57 CB LYS A 5 -5.809 10.796 11.925 1.00 10.00 C ATOM 58 CG LYS A 5 -6.256 11.847 12.961 1.00 10.00 C ATOM 59 CD LYS A 5 -7.743 12.230 13.078 1.00 10.00 C ATOM 60 CE LYS A 5 -8.751 11.167 12.633 1.00 10.00 C ATOM 61 NZ LYS A 5 -8.975 11.231 11.179 1.00 10.00 N ATOM 62 H LYS A 5 -4.193 12.605 11.358 1.00 10.00 H ATOM 63 HA LYS A 5 -4.089 10.379 13.117 1.00 10.00 H ATOM 64 1HB LYS A 5 -6.032 11.098 10.907 1.00 10.00 H ATOM 65 2HB LYS A 5 -6.282 9.834 12.125 1.00 10.00 H ATOM 66 1HG LYS A 5 -5.917 11.459 13.917 1.00 10.00 H ATOM 67 2HG LYS A 5 -5.726 12.786 12.804 1.00 10.00 H ATOM 68 1HD LYS A 5 -7.935 12.468 14.126 1.00 10.00 H ATOM 69 2HD LYS A 5 -7.922 13.147 12.511 1.00 10.00 H ATOM 70 1HE LYS A 5 -8.412 10.171 12.920 1.00 10.00 H ATOM 71 2HE LYS A 5 -9.708 11.358 13.121 1.00 10.00 H ATOM 72 1HZ LYS A 5 -8.104 11.181 10.656 1.00 10.00 H ATOM 73 2HZ LYS A 5 -9.449 10.409 10.809 1.00 10.00 H ATOM 74 3HZ LYS A 5 -9.365 12.118 10.854 1.00 10.00 H ATOM 75 N GLY A 6 -3.502 9.826 9.899 1.00 10.00 N ATOM 76 CA GLY A 6 -2.837 8.945 8.963 1.00 10.00 C ATOM 77 C GLY A 6 -1.461 8.477 9.434 1.00 10.00 C ATOM 78 O GLY A 6 -1.150 7.305 9.267 1.00 10.00 O ATOM 79 H GLY A 6 -3.857 10.689 9.505 1.00 10.00 H ATOM 80 1HA GLY A 6 -3.469 8.076 8.780 1.00 10.00 H ATOM 81 2HA GLY A 6 -2.734 9.493 8.038 1.00 10.00 H ATOM 82 N LYS A 7 -0.637 9.340 10.039 1.00 10.00 N ATOM 83 CA LYS A 7 0.599 8.929 10.692 1.00 10.00 C ATOM 84 C LYS A 7 0.318 7.791 11.674 1.00 10.00 C ATOM 85 O LYS A 7 0.869 6.702 11.540 1.00 10.00 O ATOM 86 CB LYS A 7 1.234 10.117 11.420 1.00 10.00 C ATOM 87 CG LYS A 7 2.327 10.771 10.581 1.00 10.00 C ATOM 88 CD LYS A 7 3.644 9.977 10.616 1.00 10.00 C ATOM 89 CE LYS A 7 4.851 10.880 10.322 1.00 10.00 C ATOM 90 NZ LYS A 7 6.096 10.094 10.212 1.00 10.00 N ATOM 91 H LYS A 7 -0.887 10.322 10.078 1.00 10.00 H ATOM 92 HA LYS A 7 1.310 8.606 9.935 1.00 10.00 H ATOM 93 1HB LYS A 7 0.484 10.876 11.619 1.00 10.00 H ATOM 94 2HB LYS A 7 1.655 9.808 12.379 1.00 10.00 H ATOM 95 1HG LYS A 7 1.978 10.923 9.562 1.00 10.00 H ATOM 96 2HG LYS A 7 2.462 11.746 11.019 1.00 10.00 H ATOM 97 1HD LYS A 7 3.777 9.536 11.605 1.00 10.00 H ATOM 98 2HD LYS A 7 3.587 9.170 9.882 1.00 10.00 H ATOM 99 1HE LYS A 7 4.698 11.408 9.381 1.00 10.00 H ATOM 100 2HE LYS A 7 4.963 11.618 11.118 1.00 10.00 H ATOM 101 1HZ LYS A 7 6.059 9.504 9.378 1.00 10.00 H ATOM 102 2HZ LYS A 7 6.917 10.660 9.978 1.00 10.00 H ATOM 103 3HZ LYS A 7 6.301 9.533 11.020 1.00 10.00 H ATOM 104 N LYS A 8 -0.532 8.057 12.671 1.00 10.00 N ATOM 105 CA LYS A 8 -0.878 7.106 13.717 1.00 10.00 C ATOM 106 C LYS A 8 -1.413 5.809 13.104 1.00 10.00 C ATOM 107 O LYS A 8 -0.903 4.729 13.386 1.00 10.00 O ATOM 108 CB LYS A 8 -1.907 7.721 14.682 1.00 10.00 C ATOM 109 CG LYS A 8 -1.521 9.082 15.280 1.00 10.00 C ATOM 110 CD LYS A 8 -0.157 9.104 15.980 1.00 10.00 C ATOM 111 CE LYS A 8 0.082 10.507 16.563 1.00 10.00 C ATOM 112 NZ LYS A 8 1.387 10.622 17.245 1.00 10.00 N ATOM 113 H LYS A 8 -1.012 8.946 12.651 1.00 10.00 H ATOM 114 HA LYS A 8 0.027 6.858 14.273 1.00 10.00 H ATOM 115 1HB LYS A 8 -2.852 7.871 14.155 1.00 10.00 H ATOM 116 2HB LYS A 8 -2.081 7.016 15.495 1.00 10.00 H ATOM 117 1HG LYS A 8 -1.530 9.830 14.491 1.00 10.00 H ATOM 118 2HG LYS A 8 -2.299 9.355 15.996 1.00 10.00 H ATOM 119 1HD LYS A 8 -0.152 8.349 16.770 1.00 10.00 H ATOM 120 2HD LYS A 8 0.622 8.872 15.252 1.00 10.00 H ATOM 121 1HE LYS A 8 0.042 11.241 15.754 1.00 10.00 H ATOM 122 2HE LYS A 8 -0.711 10.741 17.277 1.00 10.00 H ATOM 123 1HZ LYS A 8 1.440 9.972 18.017 1.00 10.00 H ATOM 124 2HZ LYS A 8 2.140 10.435 16.598 1.00 10.00 H ATOM 125 3HZ LYS A 8 1.497 11.561 17.605 1.00 10.00 H ATOM 126 N ILE A 9 -2.437 5.917 12.260 1.00 10.00 N ATOM 127 CA ILE A 9 -3.092 4.784 11.628 1.00 10.00 C ATOM 128 C ILE A 9 -2.079 4.006 10.775 1.00 10.00 C ATOM 129 O ILE A 9 -2.054 2.782 10.830 1.00 10.00 O ATOM 130 CB ILE A 9 -4.328 5.261 10.843 1.00 10.00 C ATOM 131 CG1 ILE A 9 -5.352 5.994 11.738 1.00 10.00 C ATOM 132 CG2 ILE A 9 -5.016 4.090 10.130 1.00 10.00 C ATOM 133 CD1 ILE A 9 -6.016 5.138 12.823 1.00 10.00 C ATOM 134 H ILE A 9 -2.779 6.846 12.048 1.00 10.00 H ATOM 135 HA ILE A 9 -3.451 4.115 12.410 1.00 10.00 H ATOM 136 HB ILE A 9 -3.995 5.965 10.078 1.00 10.00 H ATOM 137 1HG1 ILE A 9 -4.898 6.847 12.237 1.00 10.00 H ATOM 138 2HG1 ILE A 9 -6.137 6.379 11.093 1.00 10.00 H ATOM 139 1HG2 ILE A 9 -4.358 3.681 9.368 1.00 10.00 H ATOM 140 2HG2 ILE A 9 -5.258 3.298 10.837 1.00 10.00 H ATOM 141 3HG2 ILE A 9 -5.931 4.435 9.645 1.00 10.00 H ATOM 142 1HD1 ILE A 9 -5.274 4.780 13.534 1.00 10.00 H ATOM 143 2HD1 ILE A 9 -6.735 5.756 13.362 1.00 10.00 H ATOM 144 3HD1 ILE A 9 -6.550 4.295 12.387 1.00 10.00 H ATOM 145 N PHE A 10 -1.210 4.682 10.020 1.00 10.00 N ATOM 146 CA PHE A 10 -0.138 4.029 9.272 1.00 10.00 C ATOM 147 C PHE A 10 0.754 3.248 10.232 1.00 10.00 C ATOM 148 O PHE A 10 1.062 2.076 10.009 1.00 10.00 O ATOM 149 CB PHE A 10 0.681 5.049 8.463 1.00 10.00 C ATOM 150 CG PHE A 10 1.753 4.422 7.589 1.00 10.00 C ATOM 151 CD1 PHE A 10 1.472 4.111 6.245 1.00 10.00 C ATOM 152 CD2 PHE A 10 2.992 4.050 8.145 1.00 10.00 C ATOM 153 CE1 PHE A 10 2.405 3.392 5.477 1.00 10.00 C ATOM 154 CE2 PHE A 10 3.909 3.300 7.389 1.00 10.00 C ATOM 155 CZ PHE A 10 3.615 2.970 6.055 1.00 10.00 C ATOM 156 H PHE A 10 -1.255 5.692 10.010 1.00 10.00 H ATOM 157 HA PHE A 10 -0.582 3.321 8.577 1.00 10.00 H ATOM 158 1HB PHE A 10 0.006 5.613 7.820 1.00 10.00 H ATOM 159 2HB PHE A 10 1.153 5.760 9.141 1.00 10.00 H ATOM 160 HD1 PHE A 10 0.515 4.367 5.814 1.00 10.00 H ATOM 161 HD2 PHE A 10 3.222 4.285 9.174 1.00 10.00 H ATOM 162 HE1 PHE A 10 2.166 3.116 4.460 1.00 10.00 H ATOM 163 HE2 PHE A 10 4.814 2.938 7.853 1.00 10.00 H ATOM 164 HZ PHE A 10 4.304 2.370 5.481 1.00 10.00 H ATOM 165 N VAL A 11 1.174 3.899 11.317 1.00 10.00 N ATOM 166 CA VAL A 11 2.050 3.277 12.281 1.00 10.00 C ATOM 167 C VAL A 11 1.366 2.073 12.939 1.00 10.00 C ATOM 168 O VAL A 11 2.011 1.076 13.240 1.00 10.00 O ATOM 169 CB VAL A 11 2.609 4.342 13.245 1.00 10.00 C ATOM 170 CG1 VAL A 11 2.448 3.949 14.705 1.00 10.00 C ATOM 171 CG2 VAL A 11 4.087 4.601 12.943 1.00 10.00 C ATOM 172 H VAL A 11 0.873 4.851 11.501 1.00 10.00 H ATOM 173 HA VAL A 11 2.878 2.886 11.704 1.00 10.00 H ATOM 174 HB VAL A 11 2.076 5.283 13.125 1.00 10.00 H ATOM 175 1HG1 VAL A 11 2.873 4.728 15.335 1.00 10.00 H ATOM 176 2HG1 VAL A 11 1.382 3.869 14.913 1.00 10.00 H ATOM 177 3HG1 VAL A 11 2.963 3.002 14.877 1.00 10.00 H ATOM 178 1HG2 VAL A 11 4.661 3.688 13.107 1.00 10.00 H ATOM 179 2HG2 VAL A 11 4.200 4.920 11.906 1.00 10.00 H ATOM 180 3HG2 VAL A 11 4.467 5.385 13.598 1.00 10.00 H ATOM 181 N GLN A 12 0.056 2.137 13.157 1.00 10.00 N ATOM 182 CA GLN A 12 -0.685 1.017 13.700 1.00 10.00 C ATOM 183 C GLN A 12 -0.754 -0.127 12.680 1.00 10.00 C ATOM 184 O GLN A 12 -0.402 -1.271 12.965 1.00 10.00 O ATOM 185 CB GLN A 12 -2.088 1.512 14.074 1.00 10.00 C ATOM 186 CG GLN A 12 -2.073 2.357 15.353 1.00 10.00 C ATOM 187 CD GLN A 12 -3.418 3.031 15.601 1.00 10.00 C ATOM 188 OE1 GLN A 12 -4.412 2.725 14.949 1.00 10.00 O ATOM 189 NE2 GLN A 12 -3.467 3.958 16.553 1.00 10.00 N ATOM 190 H GLN A 12 -0.436 3.001 12.958 1.00 10.00 H ATOM 191 HA GLN A 12 -0.160 0.663 14.587 1.00 10.00 H ATOM 192 1HB GLN A 12 -2.486 2.109 13.256 1.00 10.00 H ATOM 193 2HB GLN A 12 -2.759 0.670 14.218 1.00 10.00 H ATOM 194 1HG GLN A 12 -1.843 1.718 16.205 1.00 10.00 H ATOM 195 2HG GLN A 12 -1.305 3.126 15.280 1.00 10.00 H ATOM 196 1HE2 GLN A 12 -2.645 4.187 17.089 1.00 10.00 H ATOM 197 2HE2 GLN A 12 -4.353 4.400 16.741 1.00 10.00 H ATOM 198 N LYS A 13 -1.267 0.182 11.492 1.00 10.00 N ATOM 199 CA LYS A 13 -1.683 -0.803 10.511 1.00 10.00 C ATOM 200 C LYS A 13 -0.486 -1.324 9.712 1.00 10.00 C ATOM 201 O LYS A 13 -0.350 -2.532 9.526 1.00 10.00 O ATOM 202 CB LYS A 13 -2.713 -0.169 9.567 1.00 10.00 C ATOM 203 CG LYS A 13 -3.943 0.452 10.250 1.00 10.00 C ATOM 204 CD LYS A 13 -5.023 -0.547 10.677 1.00 10.00 C ATOM 205 CE LYS A 13 -6.241 0.276 11.132 1.00 10.00 C ATOM 206 NZ LYS A 13 -7.418 -0.546 11.471 1.00 10.00 N ATOM 207 H LYS A 13 -1.474 1.156 11.305 1.00 10.00 H ATOM 208 HA LYS A 13 -2.157 -1.644 11.020 1.00 10.00 H ATOM 209 1HB LYS A 13 -2.207 0.637 9.034 1.00 10.00 H ATOM 210 2HB LYS A 13 -3.037 -0.911 8.837 1.00 10.00 H ATOM 211 1HG LYS A 13 -3.653 1.028 11.126 1.00 10.00 H ATOM 212 2HG LYS A 13 -4.374 1.145 9.527 1.00 10.00 H ATOM 213 1HD LYS A 13 -5.285 -1.182 9.829 1.00 10.00 H ATOM 214 2HD LYS A 13 -4.646 -1.168 11.492 1.00 10.00 H ATOM 215 1HE LYS A 13 -5.980 0.891 11.996 1.00 10.00 H ATOM 216 2HE LYS A 13 -6.546 0.945 10.324 1.00 10.00 H ATOM 217 1HZ LYS A 13 -8.212 0.098 11.523 1.00 10.00 H ATOM 218 2HZ LYS A 13 -7.631 -1.198 10.733 1.00 10.00 H ATOM 219 3HZ LYS A 13 -7.310 -1.020 12.354 1.00 10.00 H ATOM 220 N CYS A 14 0.344 -0.417 9.186 1.00 10.00 N ATOM 221 CA CYS A 14 1.316 -0.724 8.144 1.00 10.00 C ATOM 222 C CYS A 14 2.731 -0.895 8.705 1.00 10.00 C ATOM 223 O CYS A 14 3.489 -1.683 8.142 1.00 10.00 O ATOM 224 CB CYS A 14 1.300 0.298 7.030 1.00 10.00 C ATOM 225 SG CYS A 14 -0.262 1.203 6.792 1.00 10.00 S ATOM 226 H CYS A 14 0.225 0.561 9.428 1.00 10.00 H ATOM 227 HA CYS A 14 1.046 -1.671 7.687 1.00 10.00 H ATOM 228 1HB CYS A 14 2.036 1.047 7.275 1.00 10.00 H ATOM 229 2HB CYS A 14 1.610 -0.166 6.093 1.00 10.00 H ATOM 230 N ALA A 15 3.094 -0.187 9.791 1.00 10.00 N ATOM 231 CA ALA A 15 4.435 -0.233 10.406 1.00 10.00 C ATOM 232 C ALA A 15 5.034 -1.635 10.452 1.00 10.00 C ATOM 233 O ALA A 15 6.222 -1.842 10.218 1.00 10.00 O ATOM 234 CB ALA A 15 4.403 0.223 11.856 1.00 10.00 C ATOM 235 H ALA A 15 2.426 0.490 10.148 1.00 10.00 H ATOM 236 HA ALA A 15 5.088 0.466 9.891 1.00 10.00 H ATOM 237 1HB ALA A 15 4.134 1.267 11.911 1.00 10.00 H ATOM 238 2HB ALA A 15 3.707 -0.403 12.413 1.00 10.00 H ATOM 239 3HB ALA A 15 5.397 0.109 12.290 1.00 10.00 H ATOM 240 N GLN A 16 4.186 -2.594 10.828 1.00 10.00 N ATOM 241 CA GLN A 16 4.523 -3.997 10.985 1.00 10.00 C ATOM 242 C GLN A 16 5.259 -4.552 9.761 1.00 10.00 C ATOM 243 O GLN A 16 6.018 -5.513 9.901 1.00 10.00 O ATOM 244 CB GLN A 16 3.231 -4.780 11.249 1.00 10.00 C ATOM 245 CG GLN A 16 2.588 -4.376 12.584 1.00 10.00 C ATOM 246 CD GLN A 16 1.274 -5.116 12.805 1.00 10.00 C ATOM 247 OE1 GLN A 16 1.268 -6.237 13.300 1.00 10.00 O ATOM 248 NE2 GLN A 16 0.150 -4.503 12.443 1.00 10.00 N ATOM 249 H GLN A 16 3.231 -2.313 10.991 1.00 10.00 H ATOM 250 HA GLN A 16 5.180 -4.100 11.850 1.00 10.00 H ATOM 251 1HB GLN A 16 2.526 -4.603 10.434 1.00 10.00 H ATOM 252 2HB GLN A 16 3.462 -5.846 11.279 1.00 10.00 H ATOM 253 1HG GLN A 16 3.269 -4.631 13.397 1.00 10.00 H ATOM 254 2HG GLN A 16 2.397 -3.304 12.622 1.00 10.00 H ATOM 255 1HE2 GLN A 16 0.160 -3.565 12.064 1.00 10.00 H ATOM 256 2HE2 GLN A 16 -0.721 -4.985 12.594 1.00 10.00 H ATOM 257 N CYS A 17 5.025 -3.958 8.588 1.00 10.00 N ATOM 258 CA CYS A 17 5.486 -4.433 7.293 1.00 10.00 C ATOM 259 C CYS A 17 6.223 -3.357 6.488 1.00 10.00 C ATOM 260 O CYS A 17 7.211 -3.689 5.831 1.00 10.00 O ATOM 261 CB CYS A 17 4.297 -4.942 6.528 1.00 10.00 C ATOM 262 SG CYS A 17 3.553 -6.359 7.404 1.00 10.00 S ATOM 263 H CYS A 17 4.396 -3.162 8.595 1.00 10.00 H ATOM 264 HA CYS A 17 6.183 -5.258 7.430 1.00 10.00 H ATOM 265 1HB CYS A 17 3.568 -4.138 6.437 1.00 10.00 H ATOM 266 2HB CYS A 17 4.605 -5.239 5.526 1.00 10.00 H ATOM 267 N HIS A 18 5.736 -2.109 6.498 1.00 10.00 N ATOM 268 CA HIS A 18 6.264 -0.997 5.708 1.00 10.00 C ATOM 269 C HIS A 18 6.777 0.120 6.616 1.00 10.00 C ATOM 270 O HIS A 18 6.399 0.214 7.779 1.00 10.00 O ATOM 271 CB HIS A 18 5.153 -0.386 4.845 1.00 10.00 C ATOM 272 CG HIS A 18 4.569 -1.274 3.783 1.00 10.00 C ATOM 273 ND1 HIS A 18 4.855 -1.199 2.438 1.00 10.00 N ATOM 274 CD2 HIS A 18 3.399 -1.967 3.910 1.00 10.00 C ATOM 275 CE1 HIS A 18 3.885 -1.844 1.770 1.00 10.00 C ATOM 276 NE2 HIS A 18 2.989 -2.337 2.629 1.00 10.00 N ATOM 277 H HIS A 18 4.982 -1.882 7.139 1.00 10.00 H ATOM 278 HA HIS A 18 7.078 -1.331 5.063 1.00 10.00 H ATOM 279 1HB HIS A 18 4.344 -0.061 5.502 1.00 10.00 H ATOM 280 2HB HIS A 18 5.545 0.496 4.336 1.00 10.00 H ATOM 281 HD1 HIS A 18 5.600 -0.657 2.020 1.00 10.00 H ATOM 282 HD2 HIS A 18 2.822 -2.066 4.819 1.00 10.00 H ATOM 283 HE1 HIS A 18 3.785 -1.906 0.698 1.00 10.00 H ATOM 284 N THR A 19 7.565 1.032 6.042 1.00 10.00 N ATOM 285 CA THR A 19 7.951 2.290 6.666 1.00 10.00 C ATOM 286 C THR A 19 8.325 3.285 5.558 1.00 10.00 C ATOM 287 O THR A 19 9.494 3.547 5.283 1.00 10.00 O ATOM 288 CB THR A 19 8.982 2.063 7.786 1.00 10.00 C ATOM 289 OG1 THR A 19 9.549 3.285 8.209 1.00 10.00 O ATOM 290 CG2 THR A 19 10.074 1.077 7.381 1.00 10.00 C ATOM 291 H THR A 19 7.856 0.877 5.088 1.00 10.00 H ATOM 292 HA THR A 19 7.097 2.712 7.178 1.00 10.00 H ATOM 293 HB THR A 19 8.463 1.633 8.645 1.00 10.00 H ATOM 294 HG1 THR A 19 10.067 3.135 9.004 1.00 10.00 H ATOM 295 1HG2 THR A 19 10.446 1.341 6.396 1.00 10.00 H ATOM 296 2HG2 THR A 19 10.881 1.092 8.113 1.00 10.00 H ATOM 297 3HG2 THR A 19 9.659 0.070 7.345 1.00 10.00 H ATOM 298 N VAL A 20 7.303 3.799 4.860 1.00 10.00 N ATOM 299 CA VAL A 20 7.444 4.684 3.704 1.00 10.00 C ATOM 300 C VAL A 20 7.812 6.106 4.135 1.00 10.00 C ATOM 301 O VAL A 20 7.083 7.057 3.871 1.00 10.00 O ATOM 302 CB VAL A 20 6.182 4.600 2.830 1.00 10.00 C ATOM 303 CG1 VAL A 20 4.893 5.152 3.460 1.00 10.00 C ATOM 304 CG2 VAL A 20 6.441 5.248 1.467 1.00 10.00 C ATOM 305 H VAL A 20 6.367 3.571 5.155 1.00 10.00 H ATOM 306 HA VAL A 20 8.245 4.324 3.057 1.00 10.00 H ATOM 307 HB VAL A 20 6.012 3.544 2.646 1.00 10.00 H ATOM 308 1HG1 VAL A 20 4.033 4.751 2.924 1.00 10.00 H ATOM 309 2HG1 VAL A 20 4.824 4.864 4.506 1.00 10.00 H ATOM 310 3HG1 VAL A 20 4.849 6.238 3.396 1.00 10.00 H ATOM 311 1HG2 VAL A 20 6.478 6.334 1.545 1.00 10.00 H ATOM 312 2HG2 VAL A 20 7.383 4.899 1.046 1.00 10.00 H ATOM 313 3HG2 VAL A 20 5.632 4.960 0.804 1.00 10.00 H ATOM 314 N GLU A 21 8.962 6.260 4.789 1.00 10.00 N ATOM 315 CA GLU A 21 9.440 7.560 5.216 1.00 10.00 C ATOM 316 C GLU A 21 10.959 7.587 5.082 1.00 10.00 C ATOM 317 O GLU A 21 11.692 7.259 6.009 1.00 10.00 O ATOM 318 CB GLU A 21 8.895 7.903 6.613 1.00 10.00 C ATOM 319 CG GLU A 21 8.930 9.418 6.888 1.00 10.00 C ATOM 320 CD GLU A 21 7.916 9.832 7.949 1.00 10.00 C ATOM 321 OE1 GLU A 21 6.726 9.464 7.817 1.00 10.00 O ATOM 322 OE2 GLU A 21 8.297 10.509 8.929 1.00 10.00 O ATOM 323 H GLU A 21 9.539 5.446 4.971 1.00 10.00 H ATOM 324 HA GLU A 21 9.046 8.312 4.531 1.00 10.00 H ATOM 325 1HB GLU A 21 7.852 7.584 6.644 1.00 10.00 H ATOM 326 2HB GLU A 21 9.439 7.362 7.389 1.00 10.00 H ATOM 327 1HG GLU A 21 9.932 9.708 7.204 1.00 10.00 H ATOM 328 2HG GLU A 21 8.665 9.970 5.987 1.00 10.00 H ATOM 329 N LYS A 22 11.401 8.000 3.890 1.00 10.00 N ATOM 330 CA LYS A 22 12.768 8.406 3.587 1.00 10.00 C ATOM 331 C LYS A 22 13.699 7.194 3.491 1.00 10.00 C ATOM 332 O LYS A 22 14.771 7.175 4.090 1.00 10.00 O ATOM 333 CB LYS A 22 13.265 9.468 4.588 1.00 10.00 C ATOM 334 CG LYS A 22 12.288 10.647 4.730 1.00 10.00 C ATOM 335 CD LYS A 22 12.698 11.547 5.901 1.00 10.00 C ATOM 336 CE LYS A 22 11.621 12.616 6.140 1.00 10.00 C ATOM 337 NZ LYS A 22 11.903 13.434 7.337 1.00 10.00 N ATOM 338 H LYS A 22 10.699 8.146 3.181 1.00 10.00 H ATOM 339 HA LYS A 22 12.752 8.874 2.601 1.00 10.00 H ATOM 340 1HB LYS A 22 13.419 9.003 5.563 1.00 10.00 H ATOM 341 2HB LYS A 22 14.229 9.849 4.247 1.00 10.00 H ATOM 342 1HG LYS A 22 12.269 11.215 3.799 1.00 10.00 H ATOM 343 2HG LYS A 22 11.282 10.281 4.933 1.00 10.00 H ATOM 344 1HD LYS A 22 12.802 10.923 6.792 1.00 10.00 H ATOM 345 2HD LYS A 22 13.663 12.007 5.675 1.00 10.00 H ATOM 346 1HE LYS A 22 11.554 13.264 5.264 1.00 10.00 H ATOM 347 2HE LYS A 22 10.653 12.128 6.283 1.00 10.00 H ATOM 348 1HZ LYS A 22 11.171 14.122 7.456 1.00 10.00 H ATOM 349 2HZ LYS A 22 11.928 12.846 8.159 1.00 10.00 H ATOM 350 3HZ LYS A 22 12.788 13.911 7.236 1.00 10.00 H ATOM 351 N GLY A 23 13.301 6.191 2.703 1.00 10.00 N ATOM 352 CA GLY A 23 14.108 4.998 2.491 1.00 10.00 C ATOM 353 C GLY A 23 14.112 4.136 3.748 1.00 10.00 C ATOM 354 O GLY A 23 15.152 3.631 4.166 1.00 10.00 O ATOM 355 H GLY A 23 12.376 6.210 2.298 1.00 10.00 H ATOM 356 1HA GLY A 23 13.684 4.421 1.669 1.00 10.00 H ATOM 357 2HA GLY A 23 15.130 5.277 2.232 1.00 10.00 H ATOM 358 N GLY A 24 12.933 3.961 4.348 1.00 10.00 N ATOM 359 CA GLY A 24 12.776 3.100 5.504 1.00 10.00 C ATOM 360 C GLY A 24 12.905 1.632 5.097 1.00 10.00 C ATOM 361 O GLY A 24 12.930 1.285 3.914 1.00 10.00 O ATOM 362 H GLY A 24 12.107 4.343 3.902 1.00 10.00 H ATOM 363 1HA GLY A 24 13.551 3.338 6.234 1.00 10.00 H ATOM 364 2HA GLY A 24 11.812 3.279 5.971 1.00 10.00 H ATOM 365 N LYS A 25 12.987 0.751 6.093 1.00 10.00 N ATOM 366 CA LYS A 25 13.312 -0.641 5.848 1.00 10.00 C ATOM 367 C LYS A 25 12.143 -1.327 5.150 1.00 10.00 C ATOM 368 O LYS A 25 11.027 -1.359 5.666 1.00 10.00 O ATOM 369 CB LYS A 25 13.657 -1.359 7.151 1.00 10.00 C ATOM 370 CG LYS A 25 14.804 -0.673 7.907 1.00 10.00 C ATOM 371 CD LYS A 25 15.220 -1.515 9.120 1.00 10.00 C ATOM 372 CE LYS A 25 16.378 -0.835 9.868 1.00 10.00 C ATOM 373 NZ LYS A 25 16.833 -1.624 11.033 1.00 10.00 N ATOM 374 H LYS A 25 12.741 1.044 7.026 1.00 10.00 H ATOM 375 HA LYS A 25 14.196 -0.678 5.207 1.00 10.00 H ATOM 376 1HB LYS A 25 12.757 -1.406 7.756 1.00 10.00 H ATOM 377 2HB LYS A 25 13.952 -2.376 6.901 1.00 10.00 H ATOM 378 1HG LYS A 25 15.653 -0.560 7.230 1.00 10.00 H ATOM 379 2HG LYS A 25 14.488 0.317 8.241 1.00 10.00 H ATOM 380 1HD LYS A 25 14.356 -1.629 9.779 1.00 10.00 H ATOM 381 2HD LYS A 25 15.529 -2.502 8.767 1.00 10.00 H ATOM 382 1HE LYS A 25 17.218 -0.702 9.183 1.00 10.00 H ATOM 383 2HE LYS A 25 16.054 0.150 10.212 1.00 10.00 H ATOM 384 1HZ LYS A 25 17.161 -2.533 10.735 1.00 10.00 H ATOM 385 2HZ LYS A 25 17.594 -1.142 11.493 1.00 10.00 H ATOM 386 3HZ LYS A 25 16.079 -1.743 11.695 1.00 10.00 H ATOM 387 N HIS A 26 12.411 -1.897 3.980 1.00 10.00 N ATOM 388 CA HIS A 26 11.441 -2.656 3.215 1.00 10.00 C ATOM 389 C HIS A 26 11.289 -4.033 3.870 1.00 10.00 C ATOM 390 O HIS A 26 11.733 -5.037 3.323 1.00 10.00 O ATOM 391 CB HIS A 26 11.930 -2.760 1.766 1.00 10.00 C ATOM 392 CG HIS A 26 12.171 -1.444 1.060 1.00 10.00 C ATOM 393 ND1 HIS A 26 12.160 -0.177 1.608 1.00 10.00 N ATOM 394 CD2 HIS A 26 12.632 -1.323 -0.221 1.00 10.00 C ATOM 395 CE1 HIS A 26 12.618 0.674 0.676 1.00 10.00 C ATOM 396 NE2 HIS A 26 12.892 0.027 -0.467 1.00 10.00 N ATOM 397 H HIS A 26 13.354 -1.846 3.631 1.00 10.00 H ATOM 398 HA HIS A 26 10.479 -2.144 3.227 1.00 10.00 H ATOM 399 1HB HIS A 26 12.869 -3.316 1.748 1.00 10.00 H ATOM 400 2HB HIS A 26 11.194 -3.331 1.200 1.00 10.00 H ATOM 401 HD1 HIS A 26 11.947 0.084 2.562 1.00 10.00 H ATOM 402 HD2 HIS A 26 12.843 -2.142 -0.884 1.00 10.00 H ATOM 403 HE1 HIS A 26 12.771 1.731 0.834 1.00 10.00 H ATOM 404 N LYS A 27 10.734 -4.063 5.084 1.00 10.00 N ATOM 405 CA LYS A 27 10.706 -5.259 5.914 1.00 10.00 C ATOM 406 C LYS A 27 9.835 -6.336 5.261 1.00 10.00 C ATOM 407 O LYS A 27 10.350 -7.362 4.822 1.00 10.00 O ATOM 408 CB LYS A 27 10.232 -4.885 7.326 1.00 10.00 C ATOM 409 CG LYS A 27 10.153 -6.104 8.257 1.00 10.00 C ATOM 410 CD LYS A 27 9.322 -5.752 9.495 1.00 10.00 C ATOM 411 CE LYS A 27 8.983 -7.018 10.295 1.00 10.00 C ATOM 412 NZ LYS A 27 7.940 -6.754 11.305 1.00 10.00 N ATOM 413 H LYS A 27 10.414 -3.182 5.475 1.00 10.00 H ATOM 414 HA LYS A 27 11.723 -5.647 5.991 1.00 10.00 H ATOM 415 1HB LYS A 27 10.921 -4.156 7.755 1.00 10.00 H ATOM 416 2HB LYS A 27 9.252 -4.416 7.252 1.00 10.00 H ATOM 417 1HG LYS A 27 9.661 -6.932 7.746 1.00 10.00 H ATOM 418 2HG LYS A 27 11.158 -6.422 8.540 1.00 10.00 H ATOM 419 1HD LYS A 27 9.865 -5.031 10.109 1.00 10.00 H ATOM 420 2HD LYS A 27 8.396 -5.290 9.149 1.00 10.00 H ATOM 421 1HE LYS A 27 8.597 -7.780 9.613 1.00 10.00 H ATOM 422 2HE LYS A 27 9.884 -7.404 10.775 1.00 10.00 H ATOM 423 1HZ LYS A 27 7.115 -6.389 10.833 1.00 10.00 H ATOM 424 2HZ LYS A 27 7.688 -7.606 11.785 1.00 10.00 H ATOM 425 3HZ LYS A 27 8.256 -6.069 11.975 1.00 10.00 H ATOM 426 N THR A 28 8.518 -6.119 5.246 1.00 10.00 N ATOM 427 CA THR A 28 7.554 -7.048 4.662 1.00 10.00 C ATOM 428 C THR A 28 6.737 -6.374 3.553 1.00 10.00 C ATOM 429 O THR A 28 6.045 -7.064 2.809 1.00 10.00 O ATOM 430 CB THR A 28 6.651 -7.669 5.745 1.00 10.00 C ATOM 431 OG1 THR A 28 7.227 -7.595 7.037 1.00 10.00 O ATOM 432 CG2 THR A 28 6.335 -9.135 5.435 1.00 10.00 C ATOM 433 H THR A 28 8.164 -5.274 5.681 1.00 10.00 H ATOM 434 HA THR A 28 8.093 -7.865 4.182 1.00 10.00 H ATOM 435 HB THR A 28 5.709 -7.132 5.760 1.00 10.00 H ATOM 436 HG1 THR A 28 6.546 -7.821 7.676 1.00 10.00 H ATOM 437 1HG2 THR A 28 7.252 -9.726 5.454 1.00 10.00 H ATOM 438 2HG2 THR A 28 5.642 -9.528 6.180 1.00 10.00 H ATOM 439 3HG2 THR A 28 5.875 -9.217 4.450 1.00 10.00 H ATOM 440 N GLY A 29 6.822 -5.048 3.416 1.00 10.00 N ATOM 441 CA GLY A 29 6.367 -4.317 2.249 1.00 10.00 C ATOM 442 C GLY A 29 7.325 -3.138 2.047 1.00 10.00 C ATOM 443 O GLY A 29 7.975 -2.721 3.006 1.00 10.00 O ATOM 444 H GLY A 29 7.335 -4.483 4.089 1.00 10.00 H ATOM 445 1HA GLY A 29 6.377 -4.973 1.381 1.00 10.00 H ATOM 446 2HA GLY A 29 5.353 -3.970 2.426 1.00 10.00 H ATOM 447 N PRO A 30 7.465 -2.608 0.824 1.00 10.00 N ATOM 448 CA PRO A 30 8.515 -1.653 0.506 1.00 10.00 C ATOM 449 C PRO A 30 8.125 -0.213 0.840 1.00 10.00 C ATOM 450 O PRO A 30 7.003 0.070 1.253 1.00 10.00 O ATOM 451 CB PRO A 30 8.747 -1.825 -0.992 1.00 10.00 C ATOM 452 CG PRO A 30 7.349 -2.179 -1.511 1.00 10.00 C ATOM 453 CD PRO A 30 6.775 -3.036 -0.382 1.00 10.00 C ATOM 454 HA PRO A 30 9.428 -1.895 1.044 1.00 10.00 H ATOM 455 1HB PRO A 30 9.191 -0.938 -1.446 1.00 10.00 H ATOM 456 2HB PRO A 30 9.399 -2.680 -1.146 1.00 10.00 H ATOM 457 1HG PRO A 30 6.749 -1.274 -1.622 1.00 10.00 H ATOM 458 2HG PRO A 30 7.378 -2.733 -2.450 1.00 10.00 H ATOM 459 1HD PRO A 30 5.696 -2.900 -0.309 1.00 10.00 H ATOM 460 2HD PRO A 30 6.996 -4.080 -0.590 1.00 10.00 H ATOM 461 N ASN A 31 9.046 0.728 0.621 1.00 10.00 N ATOM 462 CA ASN A 31 8.695 2.141 0.632 1.00 10.00 C ATOM 463 C ASN A 31 7.875 2.446 -0.612 1.00 10.00 C ATOM 464 O ASN A 31 8.424 2.517 -1.708 1.00 10.00 O ATOM 465 CB ASN A 31 9.949 3.032 0.662 1.00 10.00 C ATOM 466 CG ASN A 31 10.451 3.291 2.077 1.00 10.00 C ATOM 467 OD1 ASN A 31 10.974 4.362 2.375 1.00 10.00 O ATOM 468 ND2 ASN A 31 10.225 2.347 2.982 1.00 10.00 N ATOM 469 H ASN A 31 9.935 0.456 0.223 1.00 10.00 H ATOM 470 HA ASN A 31 8.081 2.370 1.505 1.00 10.00 H ATOM 471 1HB ASN A 31 10.735 2.609 0.038 1.00 10.00 H ATOM 472 2HB ASN A 31 9.690 4.007 0.250 1.00 10.00 H ATOM 473 1HD2 ASN A 31 9.727 1.507 2.729 1.00 10.00 H ATOM 474 2HD2 ASN A 31 10.385 2.586 3.956 1.00 10.00 H ATOM 475 N LEU A 32 6.584 2.732 -0.441 1.00 10.00 N ATOM 476 CA LEU A 32 5.696 3.184 -1.509 1.00 10.00 C ATOM 477 C LEU A 32 5.989 4.658 -1.860 1.00 10.00 C ATOM 478 O LEU A 32 5.071 5.458 -2.022 1.00 10.00 O ATOM 479 CB LEU A 32 4.227 3.001 -1.074 1.00 10.00 C ATOM 480 CG LEU A 32 3.892 1.642 -0.416 1.00 10.00 C ATOM 481 CD1 LEU A 32 2.718 1.776 0.560 1.00 10.00 C ATOM 482 CD2 LEU A 32 3.550 0.604 -1.489 1.00 10.00 C ATOM 483 H LEU A 32 6.198 2.651 0.488 1.00 10.00 H ATOM 484 HA LEU A 32 5.869 2.572 -2.396 1.00 10.00 H ATOM 485 1HB LEU A 32 3.958 3.823 -0.408 1.00 10.00 H ATOM 486 2HB LEU A 32 3.604 3.103 -1.959 1.00 10.00 H ATOM 487 HG LEU A 32 4.725 1.260 0.170 1.00 10.00 H ATOM 488 1HD1 LEU A 32 1.816 2.080 0.033 1.00 10.00 H ATOM 489 2HD1 LEU A 32 2.536 0.818 1.047 1.00 10.00 H ATOM 490 3HD1 LEU A 32 2.953 2.515 1.326 1.00 10.00 H ATOM 491 1HD2 LEU A 32 3.338 -0.356 -1.022 1.00 10.00 H ATOM 492 2HD2 LEU A 32 2.669 0.922 -2.046 1.00 10.00 H ATOM 493 3HD2 LEU A 32 4.389 0.488 -2.175 1.00 10.00 H ATOM 494 N HIS A 33 7.267 5.046 -1.923 1.00 10.00 N ATOM 495 CA HIS A 33 7.732 6.413 -2.105 1.00 10.00 C ATOM 496 C HIS A 33 7.221 7.022 -3.416 1.00 10.00 C ATOM 497 O HIS A 33 7.928 7.009 -4.425 1.00 10.00 O ATOM 498 CB HIS A 33 9.266 6.411 -2.044 1.00 10.00 C ATOM 499 CG HIS A 33 9.893 7.790 -2.079 1.00 10.00 C ATOM 500 ND1 HIS A 33 10.049 8.568 -3.241 1.00 10.00 N ATOM 501 CD2 HIS A 33 10.400 8.373 -0.954 1.00 10.00 C ATOM 502 CE1 HIS A 33 10.695 9.617 -2.660 1.00 10.00 C ATOM 503 NE2 HIS A 33 10.930 9.572 -1.345 1.00 10.00 N ATOM 504 H HIS A 33 7.975 4.345 -1.744 1.00 10.00 H ATOM 505 HA HIS A 33 7.365 7.014 -1.271 1.00 10.00 H ATOM 506 1HB HIS A 33 9.568 5.932 -1.112 1.00 10.00 H ATOM 507 2HB HIS A 33 9.667 5.810 -2.863 1.00 10.00 H ATOM 508 HD1 HIS A 33 9.566 7.734 -3.540 1.00 10.00 H ATOM 509 HD2 HIS A 33 10.407 7.963 0.046 1.00 10.00 H ATOM 510 HE1 HIS A 33 11.011 10.467 -3.248 1.00 10.00 H ATOM 511 N GLY A 34 6.011 7.579 -3.391 1.00 10.00 N ATOM 512 CA GLY A 34 5.409 8.286 -4.509 1.00 10.00 C ATOM 513 C GLY A 34 4.372 7.386 -5.161 1.00 10.00 C ATOM 514 O GLY A 34 4.658 6.788 -6.194 1.00 10.00 O ATOM 515 H GLY A 34 5.430 7.328 -2.601 1.00 10.00 H ATOM 516 1HA GLY A 34 4.950 9.212 -4.172 1.00 10.00 H ATOM 517 2HA GLY A 34 6.164 8.552 -5.247 1.00 10.00 H ATOM 518 N LEU A 35 3.197 7.243 -4.543 1.00 10.00 N ATOM 519 CA LEU A 35 2.138 6.379 -5.051 1.00 10.00 C ATOM 520 C LEU A 35 1.340 7.022 -6.179 1.00 10.00 C ATOM 521 O LEU A 35 1.048 6.357 -7.166 1.00 10.00 O ATOM 522 CB LEU A 35 1.178 5.988 -3.925 1.00 10.00 C ATOM 523 CG LEU A 35 1.657 4.747 -3.169 1.00 10.00 C ATOM 524 CD1 LEU A 35 0.843 4.620 -1.882 1.00 10.00 C ATOM 525 CD2 LEU A 35 1.494 3.475 -4.016 1.00 10.00 C ATOM 526 H LEU A 35 3.038 7.745 -3.676 1.00 10.00 H ATOM 527 HA LEU A 35 2.589 5.480 -5.467 1.00 10.00 H ATOM 528 1HB LEU A 35 1.053 6.829 -3.240 1.00 10.00 H ATOM 529 2HB LEU A 35 0.203 5.759 -4.352 1.00 10.00 H ATOM 530 HG LEU A 35 2.703 4.882 -2.906 1.00 10.00 H ATOM 531 1HD1 LEU A 35 -0.220 4.579 -2.107 1.00 10.00 H ATOM 532 2HD1 LEU A 35 1.133 3.723 -1.340 1.00 10.00 H ATOM 533 3HD1 LEU A 35 1.037 5.485 -1.256 1.00 10.00 H ATOM 534 1HD2 LEU A 35 2.245 3.430 -4.803 1.00 10.00 H ATOM 535 2HD2 LEU A 35 0.506 3.448 -4.475 1.00 10.00 H ATOM 536 3HD2 LEU A 35 1.612 2.592 -3.390 1.00 10.00 H ATOM 537 N PHE A 36 0.912 8.273 -6.008 1.00 10.00 N ATOM 538 CA PHE A 36 -0.086 8.881 -6.881 1.00 10.00 C ATOM 539 C PHE A 36 0.448 9.024 -8.311 1.00 10.00 C ATOM 540 O PHE A 36 1.235 9.925 -8.588 1.00 10.00 O ATOM 541 CB PHE A 36 -0.563 10.215 -6.288 1.00 10.00 C ATOM 542 CG PHE A 36 -1.128 10.063 -4.885 1.00 10.00 C ATOM 543 CD1 PHE A 36 -2.437 9.584 -4.691 1.00 10.00 C ATOM 544 CD2 PHE A 36 -0.272 10.194 -3.780 1.00 10.00 C ATOM 545 CE1 PHE A 36 -2.840 9.121 -3.424 1.00 10.00 C ATOM 546 CE2 PHE A 36 -0.683 9.753 -2.511 1.00 10.00 C ATOM 547 CZ PHE A 36 -1.943 9.152 -2.343 1.00 10.00 C ATOM 548 H PHE A 36 1.184 8.765 -5.170 1.00 10.00 H ATOM 549 HA PHE A 36 -0.955 8.222 -6.897 1.00 10.00 H ATOM 550 1HB PHE A 36 0.271 10.920 -6.277 1.00 10.00 H ATOM 551 2HB PHE A 36 -1.331 10.632 -6.940 1.00 10.00 H ATOM 552 HD1 PHE A 36 -3.118 9.528 -5.526 1.00 10.00 H ATOM 553 HD2 PHE A 36 0.730 10.569 -3.926 1.00 10.00 H ATOM 554 HE1 PHE A 36 -3.825 8.703 -3.288 1.00 10.00 H ATOM 555 HE2 PHE A 36 -0.013 9.854 -1.675 1.00 10.00 H ATOM 556 HZ PHE A 36 -2.216 8.710 -1.387 1.00 10.00 H ATOM 557 N GLY A 37 0.020 8.127 -9.206 1.00 10.00 N ATOM 558 CA GLY A 37 0.444 8.047 -10.599 1.00 10.00 C ATOM 559 C GLY A 37 1.272 6.789 -10.886 1.00 10.00 C ATOM 560 O GLY A 37 1.523 6.468 -12.045 1.00 10.00 O ATOM 561 H GLY A 37 -0.595 7.393 -8.869 1.00 10.00 H ATOM 562 1HA GLY A 37 -0.447 8.026 -11.227 1.00 10.00 H ATOM 563 2HA GLY A 37 1.035 8.919 -10.878 1.00 10.00 H ATOM 564 N ARG A 38 1.716 6.079 -9.847 1.00 10.00 N ATOM 565 CA ARG A 38 2.632 4.957 -9.971 1.00 10.00 C ATOM 566 C ARG A 38 1.915 3.725 -10.529 1.00 10.00 C ATOM 567 O ARG A 38 0.776 3.444 -10.158 1.00 10.00 O ATOM 568 CB ARG A 38 3.266 4.660 -8.603 1.00 10.00 C ATOM 569 CG ARG A 38 4.529 3.807 -8.773 1.00 10.00 C ATOM 570 CD ARG A 38 5.274 3.555 -7.458 1.00 10.00 C ATOM 571 NE ARG A 38 6.111 4.701 -7.071 1.00 10.00 N ATOM 572 CZ ARG A 38 7.393 4.889 -7.424 1.00 10.00 C ATOM 573 NH1 ARG A 38 7.941 4.141 -8.388 1.00 10.00 N ATOM 574 NH2 ARG A 38 8.135 5.823 -6.820 1.00 10.00 N ATOM 575 H ARG A 38 1.427 6.344 -8.914 1.00 10.00 H ATOM 576 HA ARG A 38 3.422 5.262 -10.660 1.00 10.00 H ATOM 577 1HB ARG A 38 3.522 5.600 -8.119 1.00 10.00 H ATOM 578 2HB ARG A 38 2.545 4.138 -7.972 1.00 10.00 H ATOM 579 1HG ARG A 38 4.236 2.839 -9.167 1.00 10.00 H ATOM 580 2HG ARG A 38 5.195 4.290 -9.488 1.00 10.00 H ATOM 581 1HD ARG A 38 4.547 3.359 -6.668 1.00 10.00 H ATOM 582 2HD ARG A 38 5.888 2.657 -7.558 1.00 10.00 H ATOM 583 HE ARG A 38 5.646 5.425 -6.525 1.00 10.00 H ATOM 584 1HH1 ARG A 38 7.357 3.514 -8.945 1.00 10.00 H ATOM 585 2HH1 ARG A 38 8.911 4.222 -8.642 1.00 10.00 H ATOM 586 1HH2 ARG A 38 7.795 6.326 -5.997 1.00 10.00 H ATOM 587 2HH2 ARG A 38 9.085 6.001 -7.101 1.00 10.00 H ATOM 588 N LYS A 39 2.599 2.973 -11.396 1.00 10.00 N ATOM 589 CA LYS A 39 2.150 1.673 -11.875 1.00 10.00 C ATOM 590 C LYS A 39 2.683 0.590 -10.932 1.00 10.00 C ATOM 591 O LYS A 39 3.712 0.793 -10.292 1.00 10.00 O ATOM 592 CB LYS A 39 2.597 1.503 -13.332 1.00 10.00 C ATOM 593 CG LYS A 39 2.048 0.213 -13.957 1.00 10.00 C ATOM 594 CD LYS A 39 2.038 0.240 -15.494 1.00 10.00 C ATOM 595 CE LYS A 39 1.161 1.342 -16.117 1.00 10.00 C ATOM 596 NZ LYS A 39 -0.213 1.368 -15.571 1.00 10.00 N ATOM 597 H LYS A 39 3.551 3.232 -11.605 1.00 10.00 H ATOM 598 HA LYS A 39 1.062 1.649 -11.845 1.00 10.00 H ATOM 599 1HB LYS A 39 2.219 2.369 -13.873 1.00 10.00 H ATOM 600 2HB LYS A 39 3.685 1.502 -13.397 1.00 10.00 H ATOM 601 1HG LYS A 39 2.674 -0.621 -13.628 1.00 10.00 H ATOM 602 2HG LYS A 39 1.042 0.031 -13.591 1.00 10.00 H ATOM 603 1HD LYS A 39 3.063 0.365 -15.851 1.00 10.00 H ATOM 604 2HD LYS A 39 1.684 -0.732 -15.846 1.00 10.00 H ATOM 605 1HE LYS A 39 1.623 2.320 -15.977 1.00 10.00 H ATOM 606 2HE LYS A 39 1.103 1.161 -17.193 1.00 10.00 H ATOM 607 1HZ LYS A 39 -0.773 2.074 -16.025 1.00 10.00 H ATOM 608 2HZ LYS A 39 -0.662 0.461 -15.680 1.00 10.00 H ATOM 609 3HZ LYS A 39 -0.226 1.552 -14.568 1.00 10.00 H ATOM 610 N THR A 40 1.956 -0.522 -10.793 1.00 10.00 N ATOM 611 CA THR A 40 2.142 -1.419 -9.661 1.00 10.00 C ATOM 612 C THR A 40 3.564 -1.987 -9.548 1.00 10.00 C ATOM 613 O THR A 40 4.282 -2.135 -10.539 1.00 10.00 O ATOM 614 CB THR A 40 1.098 -2.547 -9.679 1.00 10.00 C ATOM 615 OG1 THR A 40 1.142 -3.259 -10.896 1.00 10.00 O ATOM 616 CG2 THR A 40 -0.332 -2.036 -9.525 1.00 10.00 C ATOM 617 H THR A 40 1.145 -0.680 -11.368 1.00 10.00 H ATOM 618 HA THR A 40 1.957 -0.808 -8.781 1.00 10.00 H ATOM 619 HB THR A 40 1.304 -3.222 -8.845 1.00 10.00 H ATOM 620 HG1 THR A 40 1.101 -4.199 -10.674 1.00 10.00 H ATOM 621 1HG2 THR A 40 -0.452 -1.603 -8.538 1.00 10.00 H ATOM 622 2HG2 THR A 40 -1.021 -2.876 -9.615 1.00 10.00 H ATOM 623 3HG2 THR A 40 -0.559 -1.287 -10.280 1.00 10.00 H ATOM 624 N GLY A 41 3.957 -2.340 -8.324 1.00 10.00 N ATOM 625 CA GLY A 41 5.201 -3.030 -8.034 1.00 10.00 C ATOM 626 C GLY A 41 6.356 -2.045 -7.860 1.00 10.00 C ATOM 627 O GLY A 41 6.424 -1.335 -6.860 1.00 10.00 O ATOM 628 H GLY A 41 3.327 -2.119 -7.546 1.00 10.00 H ATOM 629 1HA GLY A 41 5.066 -3.609 -7.123 1.00 10.00 H ATOM 630 2HA GLY A 41 5.429 -3.729 -8.837 1.00 10.00 H ATOM 631 N GLN A 42 7.274 -2.023 -8.833 1.00 10.00 N ATOM 632 CA GLN A 42 8.413 -1.110 -8.901 1.00 10.00 C ATOM 633 C GLN A 42 9.216 -1.056 -7.593 1.00 10.00 C ATOM 634 O GLN A 42 9.428 0.023 -7.042 1.00 10.00 O ATOM 635 CB GLN A 42 7.933 0.286 -9.318 1.00 10.00 C ATOM 636 CG GLN A 42 7.137 0.250 -10.627 1.00 10.00 C ATOM 637 CD GLN A 42 6.729 1.650 -11.074 1.00 10.00 C ATOM 638 OE1 GLN A 42 6.881 2.620 -10.334 1.00 10.00 O ATOM 639 NE2 GLN A 42 6.244 1.784 -12.305 1.00 10.00 N ATOM 640 H GLN A 42 7.109 -2.619 -9.631 1.00 10.00 H ATOM 641 HA GLN A 42 9.085 -1.476 -9.678 1.00 10.00 H ATOM 642 1HB GLN A 42 7.304 0.703 -8.530 1.00 10.00 H ATOM 643 2HB GLN A 42 8.803 0.931 -9.452 1.00 10.00 H ATOM 644 1HG GLN A 42 7.750 -0.205 -11.404 1.00 10.00 H ATOM 645 2HG GLN A 42 6.240 -0.351 -10.485 1.00 10.00 H ATOM 646 1HE2 GLN A 42 6.125 0.971 -12.889 1.00 10.00 H ATOM 647 2HE2 GLN A 42 6.021 2.706 -12.644 1.00 10.00 H ATOM 648 N ALA A 43 9.697 -2.209 -7.116 1.00 10.00 N ATOM 649 CA ALA A 43 10.400 -2.314 -5.844 1.00 10.00 C ATOM 650 C ALA A 43 11.756 -2.998 -6.046 1.00 10.00 C ATOM 651 O ALA A 43 11.923 -4.149 -5.650 1.00 10.00 O ATOM 652 CB ALA A 43 9.510 -3.077 -4.861 1.00 10.00 C ATOM 653 H ALA A 43 9.551 -3.064 -7.634 1.00 10.00 H ATOM 654 HA ALA A 43 10.568 -1.337 -5.390 1.00 10.00 H ATOM 655 1HB ALA A 43 9.273 -4.065 -5.257 1.00 10.00 H ATOM 656 2HB ALA A 43 10.028 -3.178 -3.907 1.00 10.00 H ATOM 657 3HB ALA A 43 8.581 -2.527 -4.705 1.00 10.00 H ATOM 658 N PRO A 44 12.748 -2.322 -6.648 1.00 10.00 N ATOM 659 CA PRO A 44 14.045 -2.925 -6.924 1.00 10.00 C ATOM 660 C PRO A 44 14.707 -3.447 -5.646 1.00 10.00 C ATOM 661 O PRO A 44 15.273 -4.536 -5.642 1.00 10.00 O ATOM 662 CB PRO A 44 14.873 -1.840 -7.622 1.00 10.00 C ATOM 663 CG PRO A 44 14.194 -0.532 -7.214 1.00 10.00 C ATOM 664 CD PRO A 44 12.725 -0.931 -7.073 1.00 10.00 C ATOM 665 HA PRO A 44 13.918 -3.767 -7.608 1.00 10.00 H ATOM 666 1HB PRO A 44 15.926 -1.866 -7.336 1.00 10.00 H ATOM 667 2HB PRO A 44 14.782 -1.964 -8.702 1.00 10.00 H ATOM 668 1HG PRO A 44 14.580 -0.210 -6.246 1.00 10.00 H ATOM 669 2HG PRO A 44 14.339 0.256 -7.954 1.00 10.00 H ATOM 670 1HD PRO A 44 12.237 -0.268 -6.359 1.00 10.00 H ATOM 671 2HD PRO A 44 12.230 -0.862 -8.042 1.00 10.00 H ATOM 672 N GLY A 45 14.609 -2.692 -4.548 1.00 10.00 N ATOM 673 CA GLY A 45 15.184 -3.087 -3.269 1.00 10.00 C ATOM 674 C GLY A 45 14.349 -4.125 -2.509 1.00 10.00 C ATOM 675 O GLY A 45 14.699 -4.462 -1.381 1.00 10.00 O ATOM 676 H GLY A 45 14.135 -1.804 -4.604 1.00 10.00 H ATOM 677 1HA GLY A 45 16.187 -3.488 -3.422 1.00 10.00 H ATOM 678 2HA GLY A 45 15.268 -2.197 -2.645 1.00 10.00 H ATOM 679 N PHE A 46 13.235 -4.608 -3.074 1.00 10.00 N ATOM 680 CA PHE A 46 12.346 -5.560 -2.420 1.00 10.00 C ATOM 681 C PHE A 46 11.432 -6.131 -3.500 1.00 10.00 C ATOM 682 O PHE A 46 10.269 -5.752 -3.607 1.00 10.00 O ATOM 683 CB PHE A 46 11.564 -4.849 -1.303 1.00 10.00 C ATOM 684 CG PHE A 46 10.586 -5.707 -0.516 1.00 10.00 C ATOM 685 CD1 PHE A 46 11.029 -6.418 0.614 1.00 10.00 C ATOM 686 CD2 PHE A 46 9.224 -5.751 -0.872 1.00 10.00 C ATOM 687 CE1 PHE A 46 10.123 -7.192 1.361 1.00 10.00 C ATOM 688 CE2 PHE A 46 8.333 -6.574 -0.165 1.00 10.00 C ATOM 689 CZ PHE A 46 8.782 -7.291 0.954 1.00 10.00 C ATOM 690 H PHE A 46 12.981 -4.328 -4.018 1.00 10.00 H ATOM 691 HA PHE A 46 12.927 -6.374 -1.982 1.00 10.00 H ATOM 692 1HB PHE A 46 12.281 -4.444 -0.592 1.00 10.00 H ATOM 693 2HB PHE A 46 11.031 -4.016 -1.754 1.00 10.00 H ATOM 694 HD1 PHE A 46 12.058 -6.349 0.939 1.00 10.00 H ATOM 695 HD2 PHE A 46 8.861 -5.201 -1.727 1.00 10.00 H ATOM 696 HE1 PHE A 46 10.466 -7.712 2.245 1.00 10.00 H ATOM 697 HE2 PHE A 46 7.309 -6.671 -0.494 1.00 10.00 H ATOM 698 HZ PHE A 46 8.093 -7.923 1.491 1.00 10.00 H ATOM 699 N THR A 47 11.976 -6.983 -4.367 1.00 10.00 N ATOM 700 CA THR A 47 11.237 -7.432 -5.530 1.00 10.00 C ATOM 701 C THR A 47 9.929 -8.126 -5.137 1.00 10.00 C ATOM 702 O THR A 47 9.911 -9.100 -4.387 1.00 10.00 O ATOM 703 CB THR A 47 12.146 -8.252 -6.445 1.00 10.00 C ATOM 704 OG1 THR A 47 13.185 -7.382 -6.847 1.00 10.00 O ATOM 705 CG2 THR A 47 11.431 -8.742 -7.705 1.00 10.00 C ATOM 706 H THR A 47 12.958 -7.209 -4.310 1.00 10.00 H ATOM 707 HA THR A 47 10.986 -6.530 -6.091 1.00 10.00 H ATOM 708 HB THR A 47 12.553 -9.109 -5.904 1.00 10.00 H ATOM 709 HG1 THR A 47 12.788 -6.549 -7.133 1.00 10.00 H ATOM 710 1HG2 THR A 47 10.614 -9.418 -7.446 1.00 10.00 H ATOM 711 2HG2 THR A 47 11.039 -7.891 -8.258 1.00 10.00 H ATOM 712 3HG2 THR A 47 12.140 -9.278 -8.336 1.00 10.00 H ATOM 713 N TYR A 48 8.846 -7.550 -5.658 1.00 10.00 N ATOM 714 CA TYR A 48 7.455 -7.951 -5.560 1.00 10.00 C ATOM 715 C TYR A 48 7.206 -9.441 -5.830 1.00 10.00 C ATOM 716 O TYR A 48 8.055 -10.161 -6.348 1.00 10.00 O ATOM 717 CB TYR A 48 6.656 -7.075 -6.544 1.00 10.00 C ATOM 718 CG TYR A 48 7.405 -6.722 -7.822 1.00 10.00 C ATOM 719 CD1 TYR A 48 7.841 -5.398 -8.016 1.00 10.00 C ATOM 720 CD2 TYR A 48 7.897 -7.739 -8.664 1.00 10.00 C ATOM 721 CE1 TYR A 48 8.678 -5.081 -9.101 1.00 10.00 C ATOM 722 CE2 TYR A 48 8.794 -7.429 -9.700 1.00 10.00 C ATOM 723 CZ TYR A 48 9.157 -6.097 -9.939 1.00 10.00 C ATOM 724 OH TYR A 48 10.005 -5.784 -10.958 1.00 10.00 O ATOM 725 H TYR A 48 9.012 -6.702 -6.174 1.00 10.00 H ATOM 726 HA TYR A 48 7.127 -7.715 -4.550 1.00 10.00 H ATOM 727 1HB TYR A 48 5.709 -7.546 -6.805 1.00 10.00 H ATOM 728 2HB TYR A 48 6.408 -6.151 -6.020 1.00 10.00 H ATOM 729 HD1 TYR A 48 7.579 -4.644 -7.289 1.00 10.00 H ATOM 730 HD2 TYR A 48 7.653 -8.773 -8.484 1.00 10.00 H ATOM 731 HE1 TYR A 48 9.005 -4.070 -9.278 1.00 10.00 H ATOM 732 HE2 TYR A 48 9.237 -8.227 -10.276 1.00 10.00 H ATOM 733 HH TYR A 48 10.344 -6.556 -11.418 1.00 10.00 H ATOM 734 N THR A 49 5.971 -9.869 -5.564 1.00 10.00 N ATOM 735 CA THR A 49 5.432 -11.183 -5.870 1.00 10.00 C ATOM 736 C THR A 49 5.270 -11.390 -7.383 1.00 10.00 C ATOM 737 O THR A 49 4.895 -12.472 -7.825 1.00 10.00 O ATOM 738 CB THR A 49 4.092 -11.286 -5.121 1.00 10.00 C ATOM 739 OG1 THR A 49 4.301 -11.030 -3.749 1.00 10.00 O ATOM 740 CG2 THR A 49 3.462 -12.669 -5.207 1.00 10.00 C ATOM 741 H THR A 49 5.309 -9.199 -5.172 1.00 10.00 H ATOM 742 HA THR A 49 6.112 -11.949 -5.499 1.00 10.00 H ATOM 743 HB THR A 49 3.386 -10.548 -5.510 1.00 10.00 H ATOM 744 HG1 THR A 49 4.478 -10.078 -3.634 1.00 10.00 H ATOM 745 1HG2 THR A 49 4.205 -13.419 -4.942 1.00 10.00 H ATOM 746 2HG2 THR A 49 2.626 -12.717 -4.513 1.00 10.00 H ATOM 747 3HG2 THR A 49 3.089 -12.850 -6.212 1.00 10.00 H ATOM 748 N ASP A 50 5.445 -10.329 -8.175 1.00 10.00 N ATOM 749 CA ASP A 50 5.190 -10.238 -9.604 1.00 10.00 C ATOM 750 C ASP A 50 3.691 -10.115 -9.847 1.00 10.00 C ATOM 751 O ASP A 50 3.269 -9.308 -10.662 1.00 10.00 O ATOM 752 CB ASP A 50 5.901 -11.295 -10.461 1.00 10.00 C ATOM 753 CG ASP A 50 5.850 -10.937 -11.947 1.00 10.00 C ATOM 754 OD1 ASP A 50 5.317 -11.762 -12.716 1.00 10.00 O ATOM 755 OD2 ASP A 50 6.325 -9.834 -12.311 1.00 10.00 O ATOM 756 H ASP A 50 5.583 -9.447 -7.719 1.00 10.00 H ATOM 757 HA ASP A 50 5.640 -9.297 -9.885 1.00 10.00 H ATOM 758 1HB ASP A 50 6.948 -11.357 -10.165 1.00 10.00 H ATOM 759 2HB ASP A 50 5.436 -12.270 -10.317 1.00 10.00 H ATOM 760 N ALA A 51 2.871 -10.810 -9.057 1.00 10.00 N ATOM 761 CA ALA A 51 1.429 -10.607 -9.036 1.00 10.00 C ATOM 762 C ALA A 51 1.035 -9.119 -9.003 1.00 10.00 C ATOM 763 O ALA A 51 0.273 -8.659 -9.851 1.00 10.00 O ATOM 764 CB ALA A 51 0.811 -11.374 -7.863 1.00 10.00 C ATOM 765 H ALA A 51 3.283 -11.533 -8.477 1.00 10.00 H ATOM 766 HA ALA A 51 1.065 -11.032 -9.965 1.00 10.00 H ATOM 767 1HB ALA A 51 -0.274 -11.275 -7.894 1.00 10.00 H ATOM 768 2HB ALA A 51 1.070 -12.431 -7.935 1.00 10.00 H ATOM 769 3HB ALA A 51 1.177 -10.979 -6.915 1.00 10.00 H ATOM 770 N ASN A 52 1.558 -8.370 -8.027 1.00 10.00 N ATOM 771 CA ASN A 52 1.234 -6.959 -7.811 1.00 10.00 C ATOM 772 C ASN A 52 1.599 -6.112 -9.037 1.00 10.00 C ATOM 773 O ASN A 52 0.738 -5.777 -9.850 1.00 10.00 O ATOM 774 CB ASN A 52 1.920 -6.475 -6.518 1.00 10.00 C ATOM 775 CG ASN A 52 1.112 -6.765 -5.250 1.00 10.00 C ATOM 776 OD1 ASN A 52 0.983 -7.913 -4.833 1.00 10.00 O ATOM 777 ND2 ASN A 52 0.553 -5.728 -4.632 1.00 10.00 N ATOM 778 H ASN A 52 2.165 -8.822 -7.359 1.00 10.00 H ATOM 779 HA ASN A 52 0.158 -6.870 -7.724 1.00 10.00 H ATOM 780 1HB ASN A 52 2.897 -6.948 -6.420 1.00 10.00 H ATOM 781 2HB ASN A 52 2.088 -5.405 -6.582 1.00 10.00 H ATOM 782 1HD2 ASN A 52 0.655 -4.802 -5.070 1.00 10.00 H ATOM 783 2HD2 ASN A 52 -0.005 -5.833 -3.794 1.00 10.00 H ATOM 784 N LYS A 53 2.890 -5.802 -9.181 1.00 10.00 N ATOM 785 CA LYS A 53 3.633 -5.689 -10.438 1.00 10.00 C ATOM 786 C LYS A 53 2.807 -5.991 -11.705 1.00 10.00 C ATOM 787 O LYS A 53 2.719 -5.137 -12.585 1.00 10.00 O ATOM 788 CB LYS A 53 4.909 -6.513 -10.186 1.00 10.00 C ATOM 789 CG LYS A 53 5.593 -7.155 -11.378 1.00 10.00 C ATOM 790 CD LYS A 53 6.006 -6.157 -12.450 1.00 10.00 C ATOM 791 CE LYS A 53 5.376 -6.640 -13.747 1.00 10.00 C ATOM 792 NZ LYS A 53 5.867 -7.982 -14.159 1.00 10.00 N ATOM 793 H LYS A 53 3.464 -5.996 -8.375 1.00 10.00 H ATOM 794 HA LYS A 53 4.018 -4.693 -10.657 1.00 10.00 H ATOM 795 1HB LYS A 53 5.632 -5.863 -9.699 1.00 10.00 H ATOM 796 2HB LYS A 53 4.680 -7.321 -9.491 1.00 10.00 H ATOM 797 1HG LYS A 53 6.492 -7.669 -11.044 1.00 10.00 H ATOM 798 2HG LYS A 53 4.903 -7.905 -11.760 1.00 10.00 H ATOM 799 1HD LYS A 53 5.640 -5.155 -12.222 1.00 10.00 H ATOM 800 2HD LYS A 53 7.094 -6.113 -12.536 1.00 10.00 H ATOM 801 1HE LYS A 53 4.309 -6.735 -13.610 1.00 10.00 H ATOM 802 2HE LYS A 53 5.502 -5.829 -14.452 1.00 10.00 H ATOM 803 1HZ LYS A 53 6.103 -8.566 -13.352 1.00 10.00 H ATOM 804 2HZ LYS A 53 5.102 -8.495 -14.594 1.00 10.00 H ATOM 805 3HZ LYS A 53 6.667 -7.943 -14.768 1.00 10.00 H ATOM 806 N ASN A 54 2.213 -7.175 -11.845 1.00 10.00 N ATOM 807 CA ASN A 54 1.584 -7.594 -13.097 1.00 10.00 C ATOM 808 C ASN A 54 0.257 -6.901 -13.357 1.00 10.00 C ATOM 809 O ASN A 54 -0.091 -6.685 -14.515 1.00 10.00 O ATOM 810 CB ASN A 54 1.402 -9.115 -13.140 1.00 10.00 C ATOM 811 CG ASN A 54 2.680 -9.847 -13.535 1.00 10.00 C ATOM 812 OD1 ASN A 54 3.565 -9.287 -14.186 1.00 10.00 O ATOM 813 ND2 ASN A 54 2.791 -11.106 -13.137 1.00 10.00 N ATOM 814 H ASN A 54 2.252 -7.837 -11.075 1.00 10.00 H ATOM 815 HA ASN A 54 2.206 -7.297 -13.939 1.00 10.00 H ATOM 816 1HB ASN A 54 1.044 -9.471 -12.176 1.00 10.00 H ATOM 817 2HB ASN A 54 0.642 -9.352 -13.880 1.00 10.00 H ATOM 818 1HD2 ASN A 54 2.076 -11.547 -12.585 1.00 10.00 H ATOM 819 2HD2 ASN A 54 3.724 -11.529 -13.200 1.00 10.00 H ATOM 820 N LYS A 55 -0.502 -6.569 -12.311 1.00 10.00 N ATOM 821 CA LYS A 55 -1.792 -5.914 -12.506 1.00 10.00 C ATOM 822 C LYS A 55 -1.641 -4.615 -13.304 1.00 10.00 C ATOM 823 O LYS A 55 -2.494 -4.294 -14.129 1.00 10.00 O ATOM 824 CB LYS A 55 -2.513 -5.666 -11.173 1.00 10.00 C ATOM 825 CG LYS A 55 -3.860 -6.400 -11.082 1.00 10.00 C ATOM 826 CD LYS A 55 -4.856 -6.006 -12.187 1.00 10.00 C ATOM 827 CE LYS A 55 -6.255 -6.534 -11.840 1.00 10.00 C ATOM 828 NZ LYS A 55 -7.223 -6.322 -12.935 1.00 10.00 N ATOM 829 H LYS A 55 -0.158 -6.787 -11.380 1.00 10.00 H ATOM 830 HA LYS A 55 -2.377 -6.605 -13.111 1.00 10.00 H ATOM 831 1HB LYS A 55 -1.878 -5.998 -10.354 1.00 10.00 H ATOM 832 2HB LYS A 55 -2.687 -4.599 -11.034 1.00 10.00 H ATOM 833 1HG LYS A 55 -3.685 -7.478 -11.104 1.00 10.00 H ATOM 834 2HG LYS A 55 -4.302 -6.147 -10.120 1.00 10.00 H ATOM 835 1HD LYS A 55 -4.886 -4.920 -12.271 1.00 10.00 H ATOM 836 2HD LYS A 55 -4.534 -6.421 -13.143 1.00 10.00 H ATOM 837 1HE LYS A 55 -6.196 -7.603 -11.621 1.00 10.00 H ATOM 838 2HE LYS A 55 -6.620 -6.020 -10.949 1.00 10.00 H ATOM 839 1HZ LYS A 55 -7.308 -5.337 -13.142 1.00 10.00 H ATOM 840 2HZ LYS A 55 -6.924 -6.813 -13.766 1.00 10.00 H ATOM 841 3HZ LYS A 55 -8.128 -6.676 -12.654 1.00 10.00 H ATOM 842 N GLY A 56 -0.562 -3.869 -13.049 1.00 10.00 N ATOM 843 CA GLY A 56 -0.134 -2.754 -13.872 1.00 10.00 C ATOM 844 C GLY A 56 -1.181 -1.654 -13.983 1.00 10.00 C ATOM 845 O GLY A 56 -1.275 -0.997 -15.023 1.00 10.00 O ATOM 846 H GLY A 56 0.077 -4.154 -12.316 1.00 10.00 H ATOM 847 1HA GLY A 56 0.753 -2.323 -13.413 1.00 10.00 H ATOM 848 2HA GLY A 56 0.116 -3.114 -14.869 1.00 10.00 H ATOM 849 N ILE A 57 -1.917 -1.399 -12.898 1.00 10.00 N ATOM 850 CA ILE A 57 -2.910 -0.337 -12.864 1.00 10.00 C ATOM 851 C ILE A 57 -2.230 1.026 -12.689 1.00 10.00 C ATOM 852 O ILE A 57 -1.076 1.195 -13.086 1.00 10.00 O ATOM 853 CB ILE A 57 -4.024 -0.659 -11.853 1.00 10.00 C ATOM 854 CG1 ILE A 57 -3.493 -0.677 -10.419 1.00 10.00 C ATOM 855 CG2 ILE A 57 -4.685 -1.996 -12.220 1.00 10.00 C ATOM 856 CD1 ILE A 57 -4.629 -0.654 -9.398 1.00 10.00 C ATOM 857 H ILE A 57 -1.770 -1.955 -12.070 1.00 10.00 H ATOM 858 HA ILE A 57 -3.395 -0.305 -13.826 1.00 10.00 H ATOM 859 HB ILE A 57 -4.794 0.104 -11.924 1.00 10.00 H ATOM 860 1HG1 ILE A 57 -2.899 -1.571 -10.276 1.00 10.00 H ATOM 861 2HG1 ILE A 57 -2.862 0.193 -10.248 1.00 10.00 H ATOM 862 1HG2 ILE A 57 -3.989 -2.815 -12.050 1.00 10.00 H ATOM 863 2HG2 ILE A 57 -5.579 -2.157 -11.620 1.00 10.00 H ATOM 864 3HG2 ILE A 57 -4.975 -1.990 -13.271 1.00 10.00 H ATOM 865 1HD1 ILE A 57 -5.250 0.228 -9.552 1.00 10.00 H ATOM 866 2HD1 ILE A 57 -5.240 -1.551 -9.485 1.00 10.00 H ATOM 867 3HD1 ILE A 57 -4.199 -0.619 -8.401 1.00 10.00 H ATOM 868 N THR A 58 -2.933 2.007 -12.124 1.00 10.00 N ATOM 869 CA THR A 58 -2.364 3.284 -11.743 1.00 10.00 C ATOM 870 C THR A 58 -2.852 3.559 -10.323 1.00 10.00 C ATOM 871 O THR A 58 -4.059 3.662 -10.086 1.00 10.00 O ATOM 872 CB THR A 58 -2.797 4.358 -12.749 1.00 10.00 C ATOM 873 OG1 THR A 58 -2.555 3.890 -14.065 1.00 10.00 O ATOM 874 CG2 THR A 58 -2.018 5.658 -12.535 1.00 10.00 C ATOM 875 H THR A 58 -3.875 1.844 -11.800 1.00 10.00 H ATOM 876 HA THR A 58 -1.275 3.232 -11.746 1.00 10.00 H ATOM 877 HB THR A 58 -3.866 4.550 -12.639 1.00 10.00 H ATOM 878 HG1 THR A 58 -3.222 3.230 -14.267 1.00 10.00 H ATOM 879 1HG2 THR A 58 -2.343 6.401 -13.264 1.00 10.00 H ATOM 880 2HG2 THR A 58 -2.197 6.045 -11.531 1.00 10.00 H ATOM 881 3HG2 THR A 58 -0.951 5.477 -12.666 1.00 10.00 H ATOM 882 N TRP A 59 -1.929 3.607 -9.365 1.00 10.00 N ATOM 883 CA TRP A 59 -2.276 3.931 -7.999 1.00 10.00 C ATOM 884 C TRP A 59 -2.651 5.404 -7.921 1.00 10.00 C ATOM 885 O TRP A 59 -1.879 6.276 -8.312 1.00 10.00 O ATOM 886 CB TRP A 59 -1.132 3.572 -7.053 1.00 10.00 C ATOM 887 CG TRP A 59 -0.965 2.102 -6.808 1.00 10.00 C ATOM 888 CD1 TRP A 59 0.180 1.423 -7.028 1.00 10.00 C ATOM 889 CD2 TRP A 59 -1.948 1.096 -6.387 1.00 10.00 C ATOM 890 NE1 TRP A 59 0.007 0.099 -6.712 1.00 10.00 N ATOM 891 CE2 TRP A 59 -1.297 -0.175 -6.362 1.00 10.00 C ATOM 892 CE3 TRP A 59 -3.326 1.108 -6.054 1.00 10.00 C ATOM 893 CZ2 TRP A 59 -1.973 -1.363 -6.051 1.00 10.00 C ATOM 894 CZ3 TRP A 59 -4.029 -0.087 -5.792 1.00 10.00 C ATOM 895 CH2 TRP A 59 -3.352 -1.319 -5.804 1.00 10.00 C ATOM 896 H TRP A 59 -0.946 3.514 -9.601 1.00 10.00 H ATOM 897 HA TRP A 59 -3.138 3.334 -7.715 1.00 10.00 H ATOM 898 1HB TRP A 59 -0.205 3.978 -7.461 1.00 10.00 H ATOM 899 2HB TRP A 59 -1.292 4.059 -6.092 1.00 10.00 H ATOM 900 HD1 TRP A 59 1.093 1.845 -7.407 1.00 10.00 H ATOM 901 HE1 TRP A 59 0.775 -0.576 -6.779 1.00 10.00 H ATOM 902 HE3 TRP A 59 -3.860 2.044 -6.025 1.00 10.00 H ATOM 903 HZ2 TRP A 59 -1.448 -2.307 -6.050 1.00 10.00 H ATOM 904 HZ3 TRP A 59 -5.105 -0.076 -5.637 1.00 10.00 H ATOM 905 HH2 TRP A 59 -3.895 -2.240 -5.666 1.00 10.00 H ATOM 906 N LYS A 60 -3.854 5.667 -7.429 1.00 10.00 N ATOM 907 CA LYS A 60 -4.340 6.972 -7.048 1.00 10.00 C ATOM 908 C LYS A 60 -5.226 6.735 -5.828 1.00 10.00 C ATOM 909 O LYS A 60 -5.462 5.585 -5.458 1.00 10.00 O ATOM 910 CB LYS A 60 -5.083 7.642 -8.215 1.00 10.00 C ATOM 911 CG LYS A 60 -6.186 6.749 -8.805 1.00 10.00 C ATOM 912 CD LYS A 60 -7.076 7.486 -9.818 1.00 10.00 C ATOM 913 CE LYS A 60 -7.804 8.678 -9.174 1.00 10.00 C ATOM 914 NZ LYS A 60 -9.069 9.008 -9.858 1.00 10.00 N ATOM 915 H LYS A 60 -4.453 4.897 -7.135 1.00 10.00 H ATOM 916 HA LYS A 60 -3.500 7.598 -6.749 1.00 10.00 H ATOM 917 1HB LYS A 60 -5.505 8.578 -7.851 1.00 10.00 H ATOM 918 2HB LYS A 60 -4.366 7.876 -9.002 1.00 10.00 H ATOM 919 1HG LYS A 60 -5.719 5.901 -9.311 1.00 10.00 H ATOM 920 2HG LYS A 60 -6.815 6.355 -8.006 1.00 10.00 H ATOM 921 1HD LYS A 60 -6.474 7.825 -10.664 1.00 10.00 H ATOM 922 2HD LYS A 60 -7.809 6.762 -10.181 1.00 10.00 H ATOM 923 1HE LYS A 60 -8.064 8.417 -8.147 1.00 10.00 H ATOM 924 2HE LYS A 60 -7.160 9.559 -9.152 1.00 10.00 H ATOM 925 1HZ LYS A 60 -8.968 9.445 -10.759 1.00 10.00 H ATOM 926 2HZ LYS A 60 -9.654 8.169 -9.911 1.00 10.00 H ATOM 927 3HZ LYS A 60 -9.641 9.572 -9.222 1.00 10.00 H ATOM 928 N GLU A 61 -5.708 7.810 -5.208 1.00 10.00 N ATOM 929 CA GLU A 61 -6.514 7.747 -4.001 1.00 10.00 C ATOM 930 C GLU A 61 -7.583 6.654 -4.043 1.00 10.00 C ATOM 931 O GLU A 61 -7.590 5.801 -3.161 1.00 10.00 O ATOM 932 CB GLU A 61 -7.009 9.137 -3.628 1.00 10.00 C ATOM 933 CG GLU A 61 -7.679 9.899 -4.765 1.00 10.00 C ATOM 934 CD GLU A 61 -7.605 11.385 -4.458 1.00 10.00 C ATOM 935 OE1 GLU A 61 -7.899 11.765 -3.303 1.00 10.00 O ATOM 936 OE2 GLU A 61 -7.019 12.132 -5.272 1.00 10.00 O ATOM 937 H GLU A 61 -5.493 8.724 -5.574 1.00 10.00 H ATOM 938 HA GLU A 61 -5.869 7.482 -3.180 1.00 10.00 H ATOM 939 1HB GLU A 61 -7.724 9.068 -2.807 1.00 10.00 H ATOM 940 2HB GLU A 61 -6.149 9.714 -3.285 1.00 10.00 H ATOM 941 1HG GLU A 61 -7.215 9.737 -5.735 1.00 10.00 H ATOM 942 2HG GLU A 61 -8.699 9.538 -4.795 1.00 10.00 H ATOM 943 N GLU A 62 -8.429 6.648 -5.077 1.00 10.00 N ATOM 944 CA GLU A 62 -9.445 5.625 -5.302 1.00 10.00 C ATOM 945 C GLU A 62 -8.846 4.211 -5.280 1.00 10.00 C ATOM 946 O GLU A 62 -9.074 3.469 -4.332 1.00 10.00 O ATOM 947 CB GLU A 62 -10.161 5.910 -6.620 1.00 10.00 C ATOM 948 CG GLU A 62 -10.953 7.229 -6.594 1.00 10.00 C ATOM 949 CD GLU A 62 -10.881 7.945 -7.933 1.00 10.00 C ATOM 950 OE1 GLU A 62 -10.746 9.189 -7.934 1.00 10.00 O ATOM 951 OE2 GLU A 62 -10.759 7.266 -8.977 1.00 10.00 O ATOM 952 H GLU A 62 -8.379 7.418 -5.726 1.00 10.00 H ATOM 953 HA GLU A 62 -10.190 5.690 -4.514 1.00 10.00 H ATOM 954 1HB GLU A 62 -9.394 5.959 -7.383 1.00 10.00 H ATOM 955 2HB GLU A 62 -10.842 5.094 -6.871 1.00 10.00 H ATOM 956 1HG GLU A 62 -11.997 7.023 -6.358 1.00 10.00 H ATOM 957 2HG GLU A 62 -10.562 7.906 -5.835 1.00 10.00 H ATOM 958 N THR A 63 -8.087 3.822 -6.310 1.00 10.00 N ATOM 959 CA THR A 63 -7.453 2.517 -6.422 1.00 10.00 C ATOM 960 C THR A 63 -6.803 2.103 -5.096 1.00 10.00 C ATOM 961 O THR A 63 -7.000 0.975 -4.654 1.00 10.00 O ATOM 962 CB THR A 63 -6.510 2.475 -7.640 1.00 10.00 C ATOM 963 OG1 THR A 63 -5.700 3.628 -7.734 1.00 10.00 O ATOM 964 CG2 THR A 63 -7.322 2.401 -8.938 1.00 10.00 C ATOM 965 H THR A 63 -7.916 4.457 -7.061 1.00 10.00 H ATOM 966 HA THR A 63 -8.226 1.778 -6.626 1.00 10.00 H ATOM 967 HB THR A 63 -5.878 1.588 -7.573 1.00 10.00 H ATOM 968 HG1 THR A 63 -5.203 3.581 -8.567 1.00 10.00 H ATOM 969 1HG2 THR A 63 -6.649 2.375 -9.795 1.00 10.00 H ATOM 970 2HG2 THR A 63 -7.933 1.499 -8.952 1.00 10.00 H ATOM 971 3HG2 THR A 63 -7.972 3.271 -9.029 1.00 10.00 H ATOM 972 N LEU A 64 -6.098 3.013 -4.421 1.00 10.00 N ATOM 973 CA LEU A 64 -5.549 2.757 -3.100 1.00 10.00 C ATOM 974 C LEU A 64 -6.639 2.418 -2.074 1.00 10.00 C ATOM 975 O LEU A 64 -6.602 1.333 -1.497 1.00 10.00 O ATOM 976 CB LEU A 64 -4.704 3.953 -2.658 1.00 10.00 C ATOM 977 CG LEU A 64 -3.398 4.101 -3.449 1.00 10.00 C ATOM 978 CD1 LEU A 64 -2.828 5.504 -3.228 1.00 10.00 C ATOM 979 CD2 LEU A 64 -2.381 3.039 -3.021 1.00 10.00 C ATOM 980 H LEU A 64 -5.977 3.944 -4.807 1.00 10.00 H ATOM 981 HA LEU A 64 -4.912 1.877 -3.170 1.00 10.00 H ATOM 982 1HB LEU A 64 -5.299 4.857 -2.766 1.00 10.00 H ATOM 983 2HB LEU A 64 -4.450 3.835 -1.611 1.00 10.00 H ATOM 984 HG LEU A 64 -3.580 3.992 -4.513 1.00 10.00 H ATOM 985 1HD1 LEU A 64 -1.955 5.648 -3.860 1.00 10.00 H ATOM 986 2HD1 LEU A 64 -3.571 6.252 -3.496 1.00 10.00 H ATOM 987 3HD1 LEU A 64 -2.549 5.637 -2.186 1.00 10.00 H ATOM 988 1HD2 LEU A 64 -2.746 2.039 -3.246 1.00 10.00 H ATOM 989 2HD2 LEU A 64 -1.459 3.187 -3.574 1.00 10.00 H ATOM 990 3HD2 LEU A 64 -2.181 3.118 -1.952 1.00 10.00 H ATOM 991 N MET A 65 -7.608 3.309 -1.817 1.00 10.00 N ATOM 992 CA MET A 65 -8.671 3.042 -0.855 1.00 10.00 C ATOM 993 C MET A 65 -9.454 1.775 -1.199 1.00 10.00 C ATOM 994 O MET A 65 -10.032 1.136 -0.321 1.00 10.00 O ATOM 995 CB MET A 65 -9.595 4.249 -0.686 1.00 10.00 C ATOM 996 CG MET A 65 -10.403 4.613 -1.920 1.00 10.00 C ATOM 997 SD MET A 65 -11.754 5.791 -1.700 1.00 10.00 S ATOM 998 CE MET A 65 -10.954 7.051 -0.680 1.00 10.00 C ATOM 999 H MET A 65 -7.659 4.180 -2.332 1.00 10.00 H ATOM 1000 HA MET A 65 -8.207 2.889 0.112 1.00 10.00 H ATOM 1001 1HB MET A 65 -10.315 4.007 0.073 1.00 10.00 H ATOM 1002 2HB MET A 65 -9.007 5.113 -0.380 1.00 10.00 H ATOM 1003 1HG MET A 65 -9.699 5.075 -2.581 1.00 10.00 H ATOM 1004 2HG MET A 65 -10.811 3.721 -2.388 1.00 10.00 H ATOM 1005 1HE MET A 65 -11.644 7.880 -0.533 1.00 10.00 H ATOM 1006 2HE MET A 65 -10.685 6.631 0.287 1.00 10.00 H ATOM 1007 3HE MET A 65 -10.060 7.407 -1.193 1.00 10.00 H ATOM 1008 N GLU A 66 -9.499 1.433 -2.476 1.00 10.00 N ATOM 1009 CA GLU A 66 -10.126 0.233 -2.970 1.00 10.00 C ATOM 1010 C GLU A 66 -9.299 -1.007 -2.606 1.00 10.00 C ATOM 1011 O GLU A 66 -9.761 -1.853 -1.839 1.00 10.00 O ATOM 1012 CB GLU A 66 -10.377 0.443 -4.467 1.00 10.00 C ATOM 1013 CG GLU A 66 -11.582 1.373 -4.744 1.00 10.00 C ATOM 1014 CD GLU A 66 -12.766 1.215 -3.790 1.00 10.00 C ATOM 1015 OE1 GLU A 66 -13.451 0.179 -3.886 1.00 10.00 O ATOM 1016 OE2 GLU A 66 -12.954 2.123 -2.944 1.00 10.00 O ATOM 1017 H GLU A 66 -9.111 2.086 -3.146 1.00 10.00 H ATOM 1018 HA GLU A 66 -11.070 0.084 -2.458 1.00 10.00 H ATOM 1019 1HB GLU A 66 -9.510 0.914 -4.934 1.00 10.00 H ATOM 1020 2HB GLU A 66 -10.493 -0.529 -4.932 1.00 10.00 H ATOM 1021 1HG GLU A 66 -11.261 2.410 -4.680 1.00 10.00 H ATOM 1022 2HG GLU A 66 -11.932 1.198 -5.761 1.00 10.00 H ATOM 1023 N TYR A 67 -8.060 -1.104 -3.086 1.00 10.00 N ATOM 1024 CA TYR A 67 -7.146 -2.193 -2.748 1.00 10.00 C ATOM 1025 C TYR A 67 -7.031 -2.365 -1.231 1.00 10.00 C ATOM 1026 O TYR A 67 -7.012 -3.484 -0.734 1.00 10.00 O ATOM 1027 CB TYR A 67 -5.770 -1.879 -3.354 1.00 10.00 C ATOM 1028 CG TYR A 67 -4.632 -2.829 -3.003 1.00 10.00 C ATOM 1029 CD1 TYR A 67 -3.621 -2.449 -2.099 1.00 10.00 C ATOM 1030 CD2 TYR A 67 -4.500 -4.039 -3.700 1.00 10.00 C ATOM 1031 CE1 TYR A 67 -2.502 -3.282 -1.905 1.00 10.00 C ATOM 1032 CE2 TYR A 67 -3.433 -4.913 -3.438 1.00 10.00 C ATOM 1033 CZ TYR A 67 -2.404 -4.515 -2.575 1.00 10.00 C ATOM 1034 OH TYR A 67 -1.341 -5.343 -2.358 1.00 10.00 O ATOM 1035 H TYR A 67 -7.713 -0.350 -3.668 1.00 10.00 H ATOM 1036 HA TYR A 67 -7.559 -3.122 -3.174 1.00 10.00 H ATOM 1037 1HB TYR A 67 -5.898 -1.881 -4.435 1.00 10.00 H ATOM 1038 2HB TYR A 67 -5.479 -0.871 -3.055 1.00 10.00 H ATOM 1039 HD1 TYR A 67 -3.684 -1.508 -1.574 1.00 10.00 H ATOM 1040 HD2 TYR A 67 -5.206 -4.277 -4.467 1.00 10.00 H ATOM 1041 HE1 TYR A 67 -1.742 -3.000 -1.196 1.00 10.00 H ATOM 1042 HE2 TYR A 67 -3.380 -5.863 -3.947 1.00 10.00 H ATOM 1043 HH TYR A 67 -1.596 -6.273 -2.437 1.00 10.00 H ATOM 1044 N LEU A 68 -6.957 -1.269 -0.477 1.00 10.00 N ATOM 1045 CA LEU A 68 -6.827 -1.326 0.974 1.00 10.00 C ATOM 1046 C LEU A 68 -8.114 -1.788 1.675 1.00 10.00 C ATOM 1047 O LEU A 68 -8.068 -2.168 2.848 1.00 10.00 O ATOM 1048 CB LEU A 68 -6.332 0.017 1.497 1.00 10.00 C ATOM 1049 CG LEU A 68 -4.902 0.321 1.031 1.00 10.00 C ATOM 1050 CD1 LEU A 68 -4.612 1.772 1.394 1.00 10.00 C ATOM 1051 CD2 LEU A 68 -3.859 -0.577 1.705 1.00 10.00 C ATOM 1052 H LEU A 68 -6.940 -0.363 -0.935 1.00 10.00 H ATOM 1053 HA LEU A 68 -6.053 -2.043 1.229 1.00 10.00 H ATOM 1054 1HB LEU A 68 -7.004 0.793 1.132 1.00 10.00 H ATOM 1055 2HB LEU A 68 -6.342 0.005 2.588 1.00 10.00 H ATOM 1056 HG LEU A 68 -4.813 0.213 -0.050 1.00 10.00 H ATOM 1057 1HD1 LEU A 68 -3.611 2.042 1.062 1.00 10.00 H ATOM 1058 2HD1 LEU A 68 -5.341 2.415 0.903 1.00 10.00 H ATOM 1059 3HD1 LEU A 68 -4.695 1.883 2.474 1.00 10.00 H ATOM 1060 1HD2 LEU A 68 -3.953 -1.611 1.379 1.00 10.00 H ATOM 1061 2HD2 LEU A 68 -2.874 -0.228 1.415 1.00 10.00 H ATOM 1062 3HD2 LEU A 68 -3.952 -0.526 2.790 1.00 10.00 H ATOM 1063 N GLU A 69 -9.256 -1.772 0.975 1.00 10.00 N ATOM 1064 CA GLU A 69 -10.422 -2.544 1.369 1.00 10.00 C ATOM 1065 C GLU A 69 -10.143 -4.001 1.010 1.00 10.00 C ATOM 1066 O GLU A 69 -10.101 -4.871 1.875 1.00 10.00 O ATOM 1067 CB GLU A 69 -11.664 -2.032 0.613 1.00 10.00 C ATOM 1068 CG GLU A 69 -12.924 -2.028 1.489 1.00 10.00 C ATOM 1069 CD GLU A 69 -13.451 -3.423 1.817 1.00 10.00 C ATOM 1070 OE1 GLU A 69 -14.081 -3.540 2.890 1.00 10.00 O ATOM 1071 OE2 GLU A 69 -13.240 -4.335 0.986 1.00 10.00 O ATOM 1072 H GLU A 69 -9.260 -1.441 0.018 1.00 10.00 H ATOM 1073 HA GLU A 69 -10.577 -2.452 2.445 1.00 10.00 H ATOM 1074 1HB GLU A 69 -11.470 -1.030 0.251 1.00 10.00 H ATOM 1075 2HB GLU A 69 -11.877 -2.625 -0.275 1.00 10.00 H ATOM 1076 1HG GLU A 69 -12.709 -1.518 2.423 1.00 10.00 H ATOM 1077 2HG GLU A 69 -13.715 -1.504 0.957 1.00 10.00 H ATOM 1078 N ASN A 70 -9.951 -4.244 -0.289 1.00 10.00 N ATOM 1079 CA ASN A 70 -10.126 -5.554 -0.888 1.00 10.00 C ATOM 1080 C ASN A 70 -8.939 -5.888 -1.791 1.00 10.00 C ATOM 1081 O ASN A 70 -9.051 -5.881 -3.020 1.00 10.00 O ATOM 1082 CB ASN A 70 -11.470 -5.554 -1.634 1.00 10.00 C ATOM 1083 CG ASN A 70 -12.254 -6.809 -1.282 1.00 10.00 C ATOM 1084 OD1 ASN A 70 -12.055 -7.862 -1.880 1.00 10.00 O ATOM 1085 ND2 ASN A 70 -13.126 -6.716 -0.285 1.00 10.00 N ATOM 1086 H ASN A 70 -9.910 -3.445 -0.915 1.00 10.00 H ATOM 1087 HA ASN A 70 -10.179 -6.310 -0.104 1.00 10.00 H ATOM 1088 1HB ASN A 70 -12.063 -4.691 -1.336 1.00 10.00 H ATOM 1089 2HB ASN A 70 -11.336 -5.465 -2.712 1.00 10.00 H ATOM 1090 1HD2 ASN A 70 -13.214 -5.820 0.222 1.00 10.00 H ATOM 1091 2HD2 ASN A 70 -13.649 -7.520 0.014 1.00 10.00 H ATOM 1092 N PRO A 71 -7.771 -6.194 -1.211 1.00 10.00 N ATOM 1093 CA PRO A 71 -6.555 -6.289 -1.992 1.00 10.00 C ATOM 1094 C PRO A 71 -6.608 -7.503 -2.918 1.00 10.00 C ATOM 1095 O PRO A 71 -6.070 -7.467 -4.022 1.00 10.00 O ATOM 1096 CB PRO A 71 -5.414 -6.319 -0.970 1.00 10.00 C ATOM 1097 CG PRO A 71 -6.067 -6.895 0.288 1.00 10.00 C ATOM 1098 CD PRO A 71 -7.505 -6.379 0.209 1.00 10.00 C ATOM 1099 HA PRO A 71 -6.458 -5.398 -2.609 1.00 10.00 H ATOM 1100 1HB PRO A 71 -4.550 -6.891 -1.305 1.00 10.00 H ATOM 1101 2HB PRO A 71 -5.107 -5.293 -0.762 1.00 10.00 H ATOM 1102 1HG PRO A 71 -6.065 -7.982 0.230 1.00 10.00 H ATOM 1103 2HG PRO A 71 -5.564 -6.572 1.200 1.00 10.00 H ATOM 1104 1HD PRO A 71 -8.183 -7.100 0.667 1.00 10.00 H ATOM 1105 2HD PRO A 71 -7.579 -5.426 0.733 1.00 10.00 H ATOM 1106 N LYS A 72 -7.281 -8.573 -2.483 1.00 10.00 N ATOM 1107 CA LYS A 72 -7.377 -9.806 -3.244 1.00 10.00 C ATOM 1108 C LYS A 72 -8.210 -9.631 -4.520 1.00 10.00 C ATOM 1109 O LYS A 72 -7.900 -10.251 -5.534 1.00 10.00 O ATOM 1110 CB LYS A 72 -7.898 -10.932 -2.342 1.00 10.00 C ATOM 1111 CG LYS A 72 -7.539 -12.301 -2.934 1.00 10.00 C ATOM 1112 CD LYS A 72 -7.884 -13.432 -1.959 1.00 10.00 C ATOM 1113 CE LYS A 72 -7.397 -14.771 -2.534 1.00 10.00 C ATOM 1114 NZ LYS A 72 -7.631 -15.895 -1.604 1.00 10.00 N ATOM 1115 H LYS A 72 -7.698 -8.540 -1.565 1.00 10.00 H ATOM 1116 HA LYS A 72 -6.363 -10.068 -3.542 1.00 10.00 H ATOM 1117 1HB LYS A 72 -7.416 -10.848 -1.366 1.00 10.00 H ATOM 1118 2HB LYS A 72 -8.978 -10.842 -2.211 1.00 10.00 H ATOM 1119 1HG LYS A 72 -8.069 -12.444 -3.878 1.00 10.00 H ATOM 1120 2HG LYS A 72 -6.465 -12.322 -3.125 1.00 10.00 H ATOM 1121 1HD LYS A 72 -7.387 -13.232 -1.007 1.00 10.00 H ATOM 1122 2HD LYS A 72 -8.965 -13.447 -1.801 1.00 10.00 H ATOM 1123 1HE LYS A 72 -7.915 -14.968 -3.475 1.00 10.00 H ATOM 1124 2HE LYS A 72 -6.325 -14.704 -2.741 1.00 10.00 H ATOM 1125 1HZ LYS A 72 -7.133 -15.739 -0.738 1.00 10.00 H ATOM 1126 2HZ LYS A 72 -8.618 -15.990 -1.408 1.00 10.00 H ATOM 1127 3HZ LYS A 72 -7.295 -16.754 -2.019 1.00 10.00 H ATOM 1128 N LYS A 73 -9.264 -8.804 -4.487 1.00 10.00 N ATOM 1129 CA LYS A 73 -10.045 -8.509 -5.687 1.00 10.00 C ATOM 1130 C LYS A 73 -9.141 -7.882 -6.745 1.00 10.00 C ATOM 1131 O LYS A 73 -9.151 -8.297 -7.901 1.00 10.00 O ATOM 1132 CB LYS A 73 -11.211 -7.563 -5.364 1.00 10.00 C ATOM 1133 CG LYS A 73 -12.433 -8.296 -4.797 1.00 10.00 C ATOM 1134 CD LYS A 73 -13.292 -8.919 -5.907 1.00 10.00 C ATOM 1135 CE LYS A 73 -14.558 -9.543 -5.300 1.00 10.00 C ATOM 1136 NZ LYS A 73 -15.465 -10.083 -6.335 1.00 10.00 N ATOM 1137 H LYS A 73 -9.452 -8.279 -3.644 1.00 10.00 H ATOM 1138 HA LYS A 73 -10.434 -9.441 -6.097 1.00 10.00 H ATOM 1139 1HB LYS A 73 -10.873 -6.818 -4.645 1.00 10.00 H ATOM 1140 2HB LYS A 73 -11.514 -7.032 -6.268 1.00 10.00 H ATOM 1141 1HG LYS A 73 -12.105 -9.061 -4.090 1.00 10.00 H ATOM 1142 2HG LYS A 73 -13.037 -7.562 -4.261 1.00 10.00 H ATOM 1143 1HD LYS A 73 -13.570 -8.131 -6.611 1.00 10.00 H ATOM 1144 2HD LYS A 73 -12.712 -9.677 -6.436 1.00 10.00 H ATOM 1145 1HE LYS A 73 -14.270 -10.346 -4.619 1.00 10.00 H ATOM 1146 2HE LYS A 73 -15.094 -8.783 -4.728 1.00 10.00 H ATOM 1147 1HZ LYS A 73 -14.999 -10.802 -6.871 1.00 10.00 H ATOM 1148 2HZ LYS A 73 -16.283 -10.483 -5.895 1.00 10.00 H ATOM 1149 3HZ LYS A 73 -15.763 -9.344 -6.958 1.00 10.00 H ATOM 1150 N TYR A 74 -8.368 -6.872 -6.343 1.00 10.00 N ATOM 1151 CA TYR A 74 -7.400 -6.239 -7.221 1.00 10.00 C ATOM 1152 C TYR A 74 -6.368 -7.255 -7.713 1.00 10.00 C ATOM 1153 O TYR A 74 -6.222 -7.456 -8.918 1.00 10.00 O ATOM 1154 CB TYR A 74 -6.728 -5.095 -6.458 1.00 10.00 C ATOM 1155 CG TYR A 74 -7.485 -3.784 -6.504 1.00 10.00 C ATOM 1156 CD1 TYR A 74 -8.813 -3.722 -6.045 1.00 10.00 C ATOM 1157 CD2 TYR A 74 -6.916 -2.667 -7.143 1.00 10.00 C ATOM 1158 CE1 TYR A 74 -9.615 -2.622 -6.379 1.00 10.00 C ATOM 1159 CE2 TYR A 74 -7.705 -1.541 -7.429 1.00 10.00 C ATOM 1160 CZ TYR A 74 -9.069 -1.542 -7.092 1.00 10.00 C ATOM 1161 OH TYR A 74 -9.879 -0.523 -7.494 1.00 10.00 O ATOM 1162 H TYR A 74 -8.432 -6.541 -5.385 1.00 10.00 H ATOM 1163 HA TYR A 74 -7.913 -5.830 -8.094 1.00 10.00 H ATOM 1164 1HB TYR A 74 -6.642 -5.409 -5.422 1.00 10.00 H ATOM 1165 2HB TYR A 74 -5.726 -4.937 -6.858 1.00 10.00 H ATOM 1166 HD1 TYR A 74 -9.252 -4.543 -5.501 1.00 10.00 H ATOM 1167 HD2 TYR A 74 -5.885 -2.692 -7.464 1.00 10.00 H ATOM 1168 HE1 TYR A 74 -10.661 -2.630 -6.112 1.00 10.00 H ATOM 1169 HE2 TYR A 74 -7.271 -0.707 -7.956 1.00 10.00 H ATOM 1170 HH TYR A 74 -9.430 0.159 -7.996 1.00 10.00 H ATOM 1171 N ILE A 75 -5.609 -7.843 -6.785 1.00 10.00 N ATOM 1172 CA ILE A 75 -4.461 -8.690 -7.077 1.00 10.00 C ATOM 1173 C ILE A 75 -4.649 -10.010 -6.314 1.00 10.00 C ATOM 1174 O ILE A 75 -4.417 -10.049 -5.106 1.00 10.00 O ATOM 1175 CB ILE A 75 -3.168 -7.944 -6.684 1.00 10.00 C ATOM 1176 CG1 ILE A 75 -2.953 -6.714 -7.586 1.00 10.00 C ATOM 1177 CG2 ILE A 75 -1.944 -8.864 -6.814 1.00 10.00 C ATOM 1178 CD1 ILE A 75 -2.231 -5.568 -6.879 1.00 10.00 C ATOM 1179 H ILE A 75 -5.808 -7.658 -5.806 1.00 10.00 H ATOM 1180 HA ILE A 75 -4.391 -8.874 -8.146 1.00 10.00 H ATOM 1181 HB ILE A 75 -3.244 -7.604 -5.653 1.00 10.00 H ATOM 1182 1HG1 ILE A 75 -2.383 -7.020 -8.461 1.00 10.00 H ATOM 1183 2HG1 ILE A 75 -3.899 -6.302 -7.922 1.00 10.00 H ATOM 1184 1HG2 ILE A 75 -2.038 -9.739 -6.179 1.00 10.00 H ATOM 1185 2HG2 ILE A 75 -1.828 -9.193 -7.847 1.00 10.00 H ATOM 1186 3HG2 ILE A 75 -1.051 -8.329 -6.504 1.00 10.00 H ATOM 1187 1HD1 ILE A 75 -1.371 -5.942 -6.334 1.00 10.00 H ATOM 1188 2HD1 ILE A 75 -1.901 -4.834 -7.614 1.00 10.00 H ATOM 1189 3HD1 ILE A 75 -2.911 -5.083 -6.181 1.00 10.00 H ATOM 1190 N PRO A 76 -5.048 -11.110 -6.976 1.00 10.00 N ATOM 1191 CA PRO A 76 -5.398 -12.344 -6.286 1.00 10.00 C ATOM 1192 C PRO A 76 -4.234 -12.895 -5.463 1.00 10.00 C ATOM 1193 O PRO A 76 -4.440 -13.385 -4.354 1.00 10.00 O ATOM 1194 CB PRO A 76 -5.890 -13.313 -7.366 1.00 10.00 C ATOM 1195 CG PRO A 76 -5.280 -12.769 -8.657 1.00 10.00 C ATOM 1196 CD PRO A 76 -5.218 -11.261 -8.412 1.00 10.00 C ATOM 1197 HA PRO A 76 -6.215 -12.149 -5.599 1.00 10.00 H ATOM 1198 1HB PRO A 76 -5.598 -14.346 -7.172 1.00 10.00 H ATOM 1199 2HB PRO A 76 -6.977 -13.242 -7.434 1.00 10.00 H ATOM 1200 1HG PRO A 76 -4.269 -13.162 -8.770 1.00 10.00 H ATOM 1201 2HG PRO A 76 -5.878 -13.021 -9.534 1.00 10.00 H ATOM 1202 1HD PRO A 76 -4.386 -10.852 -8.986 1.00 10.00 H ATOM 1203 2HD PRO A 76 -6.155 -10.790 -8.714 1.00 10.00 H ATOM 1204 N GLY A 77 -3.014 -12.780 -5.990 1.00 10.00 N ATOM 1205 CA GLY A 77 -1.797 -13.212 -5.315 1.00 10.00 C ATOM 1206 C GLY A 77 -1.153 -12.099 -4.484 1.00 10.00 C ATOM 1207 O GLY A 77 0.065 -12.096 -4.321 1.00 10.00 O ATOM 1208 H GLY A 77 -2.935 -12.355 -6.900 1.00 10.00 H ATOM 1209 1HA GLY A 77 -2.003 -14.061 -4.662 1.00 10.00 H ATOM 1210 2HA GLY A 77 -1.084 -13.536 -6.073 1.00 10.00 H ATOM 1211 N THR A 78 -1.937 -11.150 -3.963 1.00 10.00 N ATOM 1212 CA THR A 78 -1.417 -10.095 -3.101 1.00 10.00 C ATOM 1213 C THR A 78 -0.781 -10.714 -1.850 1.00 10.00 C ATOM 1214 O THR A 78 -1.476 -11.275 -1.006 1.00 10.00 O ATOM 1215 CB THR A 78 -2.533 -9.085 -2.772 1.00 10.00 C ATOM 1216 OG1 THR A 78 -2.027 -7.975 -2.056 1.00 10.00 O ATOM 1217 CG2 THR A 78 -3.717 -9.692 -2.004 1.00 10.00 C ATOM 1218 H THR A 78 -2.929 -11.144 -4.178 1.00 10.00 H ATOM 1219 HA THR A 78 -0.648 -9.559 -3.658 1.00 10.00 H ATOM 1220 HB THR A 78 -2.909 -8.697 -3.716 1.00 10.00 H ATOM 1221 HG1 THR A 78 -1.843 -8.256 -1.156 1.00 10.00 H ATOM 1222 1HG2 THR A 78 -4.559 -9.011 -2.057 1.00 10.00 H ATOM 1223 2HG2 THR A 78 -4.024 -10.641 -2.443 1.00 10.00 H ATOM 1224 3HG2 THR A 78 -3.473 -9.848 -0.954 1.00 10.00 H ATOM 1225 N LYS A 79 0.537 -10.591 -1.670 1.00 10.00 N ATOM 1226 CA LYS A 79 1.266 -11.228 -0.589 1.00 10.00 C ATOM 1227 C LYS A 79 1.128 -10.383 0.695 1.00 10.00 C ATOM 1228 O LYS A 79 2.073 -10.228 1.461 1.00 10.00 O ATOM 1229 CB LYS A 79 2.692 -11.409 -1.145 1.00 10.00 C ATOM 1230 CG LYS A 79 3.606 -12.422 -0.447 1.00 10.00 C ATOM 1231 CD LYS A 79 4.722 -11.762 0.370 1.00 10.00 C ATOM 1232 CE LYS A 79 5.696 -10.812 -0.354 1.00 10.00 C ATOM 1233 NZ LYS A 79 5.972 -11.134 -1.765 1.00 10.00 N ATOM 1234 H LYS A 79 1.117 -10.124 -2.351 1.00 10.00 H ATOM 1235 HA LYS A 79 0.840 -12.215 -0.404 1.00 10.00 H ATOM 1236 1HB LYS A 79 2.555 -11.820 -2.147 1.00 10.00 H ATOM 1237 2HB LYS A 79 3.176 -10.441 -1.257 1.00 10.00 H ATOM 1238 1HG LYS A 79 3.004 -13.045 0.217 1.00 10.00 H ATOM 1239 2HG LYS A 79 4.050 -13.083 -1.194 1.00 10.00 H ATOM 1240 1HD LYS A 79 4.220 -11.171 1.132 1.00 10.00 H ATOM 1241 2HD LYS A 79 5.289 -12.553 0.859 1.00 10.00 H ATOM 1242 1HE LYS A 79 5.261 -9.820 -0.373 1.00 10.00 H ATOM 1243 2HE LYS A 79 6.633 -10.737 0.201 1.00 10.00 H ATOM 1244 1HZ LYS A 79 5.137 -11.429 -2.266 1.00 10.00 H ATOM 1245 2HZ LYS A 79 6.170 -10.240 -2.228 1.00 10.00 H ATOM 1246 3HZ LYS A 79 6.726 -11.787 -1.902 1.00 10.00 H ATOM 1247 N MET A 80 -0.065 -9.827 0.934 1.00 10.00 N ATOM 1248 CA MET A 80 -0.378 -8.905 2.020 1.00 10.00 C ATOM 1249 C MET A 80 -1.414 -9.588 2.908 1.00 10.00 C ATOM 1250 O MET A 80 -2.611 -9.328 2.799 1.00 10.00 O ATOM 1251 CB MET A 80 -0.839 -7.576 1.454 1.00 10.00 C ATOM 1252 CG MET A 80 -1.283 -6.562 2.484 1.00 10.00 C ATOM 1253 SD MET A 80 -1.005 -4.856 1.929 1.00 10.00 S ATOM 1254 CE MET A 80 -2.603 -4.730 1.093 1.00 10.00 C ATOM 1255 H MET A 80 -0.840 -10.149 0.365 1.00 10.00 H ATOM 1256 HA MET A 80 0.511 -8.706 2.622 1.00 10.00 H ATOM 1257 1HB MET A 80 -0.007 -7.158 0.885 1.00 10.00 H ATOM 1258 2HB MET A 80 -1.670 -7.738 0.768 1.00 10.00 H ATOM 1259 1HG MET A 80 -2.328 -6.710 2.744 1.00 10.00 H ATOM 1260 2HG MET A 80 -0.725 -6.686 3.411 1.00 10.00 H ATOM 1261 1HE MET A 80 -2.625 -5.332 0.186 1.00 10.00 H ATOM 1262 2HE MET A 80 -3.432 -5.030 1.730 1.00 10.00 H ATOM 1263 3HE MET A 80 -2.771 -3.688 0.820 1.00 10.00 H ATOM 1264 N ILE A 81 -0.944 -10.491 3.773 1.00 10.00 N ATOM 1265 CA ILE A 81 -1.785 -11.188 4.739 1.00 10.00 C ATOM 1266 C ILE A 81 -2.360 -10.169 5.731 1.00 10.00 C ATOM 1267 O ILE A 81 -1.757 -9.862 6.757 1.00 10.00 O ATOM 1268 CB ILE A 81 -1.024 -12.369 5.383 1.00 10.00 C ATOM 1269 CG1 ILE A 81 -1.863 -13.109 6.441 1.00 10.00 C ATOM 1270 CG2 ILE A 81 0.334 -11.995 6.003 1.00 10.00 C ATOM 1271 CD1 ILE A 81 -3.203 -13.620 5.900 1.00 10.00 C ATOM 1272 H ILE A 81 0.045 -10.684 3.772 1.00 10.00 H ATOM 1273 HA ILE A 81 -2.615 -11.618 4.177 1.00 10.00 H ATOM 1274 HB ILE A 81 -0.812 -13.080 4.583 1.00 10.00 H ATOM 1275 1HG1 ILE A 81 -1.295 -13.974 6.786 1.00 10.00 H ATOM 1276 2HG1 ILE A 81 -2.050 -12.464 7.299 1.00 10.00 H ATOM 1277 1HG2 ILE A 81 0.825 -12.902 6.357 1.00 10.00 H ATOM 1278 2HG2 ILE A 81 0.990 -11.527 5.270 1.00 10.00 H ATOM 1279 3HG2 ILE A 81 0.211 -11.324 6.851 1.00 10.00 H ATOM 1280 1HD1 ILE A 81 -3.672 -14.254 6.653 1.00 10.00 H ATOM 1281 2HD1 ILE A 81 -3.874 -12.789 5.684 1.00 10.00 H ATOM 1282 3HD1 ILE A 81 -3.041 -14.206 4.995 1.00 10.00 H ATOM 1283 N PHE A 82 -3.501 -9.583 5.371 1.00 10.00 N ATOM 1284 CA PHE A 82 -4.045 -8.400 6.000 1.00 10.00 C ATOM 1285 C PHE A 82 -5.565 -8.457 5.993 1.00 10.00 C ATOM 1286 O PHE A 82 -6.171 -9.157 5.186 1.00 10.00 O ATOM 1287 CB PHE A 82 -3.542 -7.217 5.178 1.00 10.00 C ATOM 1288 CG PHE A 82 -3.796 -5.846 5.749 1.00 10.00 C ATOM 1289 CD1 PHE A 82 -4.298 -4.838 4.907 1.00 10.00 C ATOM 1290 CD2 PHE A 82 -3.222 -5.506 6.987 1.00 10.00 C ATOM 1291 CE1 PHE A 82 -4.079 -3.490 5.228 1.00 10.00 C ATOM 1292 CE2 PHE A 82 -3.066 -4.158 7.338 1.00 10.00 C ATOM 1293 CZ PHE A 82 -3.417 -3.155 6.421 1.00 10.00 C ATOM 1294 H PHE A 82 -3.845 -9.761 4.435 1.00 10.00 H ATOM 1295 HA PHE A 82 -3.723 -8.327 7.040 1.00 10.00 H ATOM 1296 1HB PHE A 82 -2.461 -7.312 5.074 1.00 10.00 H ATOM 1297 2HB PHE A 82 -3.989 -7.295 4.186 1.00 10.00 H ATOM 1298 HD1 PHE A 82 -4.719 -5.085 3.943 1.00 10.00 H ATOM 1299 HD2 PHE A 82 -2.775 -6.265 7.613 1.00 10.00 H ATOM 1300 HE1 PHE A 82 -4.334 -2.732 4.505 1.00 10.00 H ATOM 1301 HE2 PHE A 82 -2.561 -3.907 8.258 1.00 10.00 H ATOM 1302 HZ PHE A 82 -3.094 -2.144 6.594 1.00 10.00 H ATOM 1303 N ALA A 83 -6.166 -7.714 6.919 1.00 10.00 N ATOM 1304 CA ALA A 83 -7.591 -7.752 7.187 1.00 10.00 C ATOM 1305 C ALA A 83 -8.404 -7.128 6.056 1.00 10.00 C ATOM 1306 O ALA A 83 -9.481 -7.621 5.730 1.00 10.00 O ATOM 1307 CB ALA A 83 -7.840 -7.004 8.494 1.00 10.00 C ATOM 1308 H ALA A 83 -5.586 -7.143 7.516 1.00 10.00 H ATOM 1309 HA ALA A 83 -7.903 -8.790 7.315 1.00 10.00 H ATOM 1310 1HB ALA A 83 -7.557 -5.957 8.372 1.00 10.00 H ATOM 1311 2HB ALA A 83 -8.896 -7.066 8.757 1.00 10.00 H ATOM 1312 3HB ALA A 83 -7.233 -7.453 9.282 1.00 10.00 H ATOM 1313 N GLY A 84 -7.909 -6.015 5.504 1.00 10.00 N ATOM 1314 CA GLY A 84 -8.711 -5.134 4.671 1.00 10.00 C ATOM 1315 C GLY A 84 -9.400 -4.122 5.582 1.00 10.00 C ATOM 1316 O GLY A 84 -10.246 -4.490 6.397 1.00 10.00 O ATOM 1317 H GLY A 84 -7.007 -5.687 5.814 1.00 10.00 H ATOM 1318 1HA GLY A 84 -8.064 -4.635 3.952 1.00 10.00 H ATOM 1319 2HA GLY A 84 -9.468 -5.706 4.138 1.00 10.00 H ATOM 1320 N ILE A 85 -9.003 -2.847 5.519 1.00 10.00 N ATOM 1321 CA ILE A 85 -9.442 -1.878 6.521 1.00 10.00 C ATOM 1322 C ILE A 85 -10.825 -1.361 6.132 1.00 10.00 C ATOM 1323 O ILE A 85 -10.956 -0.238 5.652 1.00 10.00 O ATOM 1324 CB ILE A 85 -8.416 -0.749 6.734 1.00 10.00 C ATOM 1325 CG1 ILE A 85 -7.008 -1.323 6.971 1.00 10.00 C ATOM 1326 CG2 ILE A 85 -8.847 0.097 7.942 1.00 10.00 C ATOM 1327 CD1 ILE A 85 -5.948 -0.227 7.092 1.00 10.00 C ATOM 1328 H ILE A 85 -8.413 -2.549 4.746 1.00 10.00 H ATOM 1329 HA ILE A 85 -9.533 -2.385 7.484 1.00 10.00 H ATOM 1330 HB ILE A 85 -8.390 -0.104 5.859 1.00 10.00 H ATOM 1331 1HG1 ILE A 85 -7.005 -1.933 7.875 1.00 10.00 H ATOM 1332 2HG1 ILE A 85 -6.714 -1.952 6.130 1.00 10.00 H ATOM 1333 1HG2 ILE A 85 -8.219 0.981 8.028 1.00 10.00 H ATOM 1334 2HG2 ILE A 85 -9.875 0.441 7.841 1.00 10.00 H ATOM 1335 3HG2 ILE A 85 -8.769 -0.492 8.855 1.00 10.00 H ATOM 1336 1HD1 ILE A 85 -5.936 0.375 6.183 1.00 10.00 H ATOM 1337 2HD1 ILE A 85 -6.135 0.417 7.949 1.00 10.00 H ATOM 1338 3HD1 ILE A 85 -4.980 -0.704 7.224 1.00 10.00 H ATOM 1339 N LYS A 86 -11.848 -2.192 6.337 1.00 10.00 N ATOM 1340 CA LYS A 86 -13.243 -1.964 5.973 1.00 10.00 C ATOM 1341 C LYS A 86 -13.669 -0.490 6.059 1.00 10.00 C ATOM 1342 O LYS A 86 -14.184 0.066 5.085 1.00 10.00 O ATOM 1343 CB LYS A 86 -14.118 -2.872 6.849 1.00 10.00 C ATOM 1344 CG LYS A 86 -15.565 -2.955 6.350 1.00 10.00 C ATOM 1345 CD LYS A 86 -16.338 -3.951 7.225 1.00 10.00 C ATOM 1346 CE LYS A 86 -17.806 -4.043 6.786 1.00 10.00 C ATOM 1347 NZ LYS A 86 -18.558 -5.039 7.578 1.00 10.00 N ATOM 1348 H LYS A 86 -11.591 -3.131 6.633 1.00 10.00 H ATOM 1349 HA LYS A 86 -13.350 -2.284 4.937 1.00 10.00 H ATOM 1350 1HB LYS A 86 -13.697 -3.879 6.823 1.00 10.00 H ATOM 1351 2HB LYS A 86 -14.100 -2.515 7.879 1.00 10.00 H ATOM 1352 1HG LYS A 86 -16.032 -1.970 6.398 1.00 10.00 H ATOM 1353 2HG LYS A 86 -15.559 -3.295 5.310 1.00 10.00 H ATOM 1354 1HD LYS A 86 -15.859 -4.929 7.133 1.00 10.00 H ATOM 1355 2HD LYS A 86 -16.277 -3.625 8.266 1.00 10.00 H ATOM 1356 1HE LYS A 86 -18.277 -3.064 6.902 1.00 10.00 H ATOM 1357 2HE LYS A 86 -17.847 -4.324 5.731 1.00 10.00 H ATOM 1358 1HZ LYS A 86 -19.519 -5.069 7.266 1.00 10.00 H ATOM 1359 2HZ LYS A 86 -18.151 -5.957 7.459 1.00 10.00 H ATOM 1360 3HZ LYS A 86 -18.542 -4.794 8.559 1.00 10.00 H ATOM 1361 N LYS A 87 -13.432 0.150 7.210 1.00 10.00 N ATOM 1362 CA LYS A 87 -13.718 1.558 7.435 1.00 10.00 C ATOM 1363 C LYS A 87 -13.048 2.465 6.400 1.00 10.00 C ATOM 1364 O LYS A 87 -11.895 2.859 6.572 1.00 10.00 O ATOM 1365 CB LYS A 87 -13.240 1.973 8.830 1.00 10.00 C ATOM 1366 CG LYS A 87 -14.102 1.449 9.985 1.00 10.00 C ATOM 1367 CD LYS A 87 -14.267 2.582 11.007 1.00 10.00 C ATOM 1368 CE LYS A 87 -14.938 2.095 12.295 1.00 10.00 C ATOM 1369 NZ LYS A 87 -15.024 3.176 13.297 1.00 10.00 N ATOM 1370 H LYS A 87 -12.950 -0.344 7.945 1.00 10.00 H ATOM 1371 HA LYS A 87 -14.793 1.721 7.368 1.00 10.00 H ATOM 1372 1HB LYS A 87 -12.207 1.655 8.977 1.00 10.00 H ATOM 1373 2HB LYS A 87 -13.255 3.059 8.854 1.00 10.00 H ATOM 1374 1HG LYS A 87 -15.081 1.129 9.627 1.00 10.00 H ATOM 1375 2HG LYS A 87 -13.588 0.602 10.444 1.00 10.00 H ATOM 1376 1HD LYS A 87 -13.275 2.972 11.248 1.00 10.00 H ATOM 1377 2HD LYS A 87 -14.855 3.383 10.553 1.00 10.00 H ATOM 1378 1HE LYS A 87 -15.940 1.726 12.066 1.00 10.00 H ATOM 1379 2HE LYS A 87 -14.347 1.276 12.712 1.00 10.00 H ATOM 1380 1HZ LYS A 87 -15.562 3.950 12.930 1.00 10.00 H ATOM 1381 2HZ LYS A 87 -15.470 2.835 14.137 1.00 10.00 H ATOM 1382 3HZ LYS A 87 -14.094 3.499 13.528 1.00 10.00 H ATOM 1383 N LYS A 88 -13.817 2.877 5.386 1.00 10.00 N ATOM 1384 CA LYS A 88 -13.451 3.947 4.467 1.00 10.00 C ATOM 1385 C LYS A 88 -12.720 5.076 5.200 1.00 10.00 C ATOM 1386 O LYS A 88 -11.634 5.453 4.784 1.00 10.00 O ATOM 1387 CB LYS A 88 -14.697 4.469 3.732 1.00 10.00 C ATOM 1388 CG LYS A 88 -15.072 3.629 2.498 1.00 10.00 C ATOM 1389 CD LYS A 88 -14.295 4.086 1.250 1.00 10.00 C ATOM 1390 CE LYS A 88 -14.665 3.252 0.010 1.00 10.00 C ATOM 1391 NZ LYS A 88 -13.992 3.733 -1.215 1.00 10.00 N ATOM 1392 H LYS A 88 -14.722 2.444 5.281 1.00 10.00 H ATOM 1393 HA LYS A 88 -12.758 3.532 3.742 1.00 10.00 H ATOM 1394 1HB LYS A 88 -15.534 4.473 4.433 1.00 10.00 H ATOM 1395 2HB LYS A 88 -14.528 5.499 3.413 1.00 10.00 H ATOM 1396 1HG LYS A 88 -14.896 2.572 2.704 1.00 10.00 H ATOM 1397 2HG LYS A 88 -16.139 3.768 2.309 1.00 10.00 H ATOM 1398 1HD LYS A 88 -14.534 5.136 1.066 1.00 10.00 H ATOM 1399 2HD LYS A 88 -13.222 4.007 1.441 1.00 10.00 H ATOM 1400 1HE LYS A 88 -14.377 2.215 0.173 1.00 10.00 H ATOM 1401 2HE LYS A 88 -15.744 3.279 -0.152 1.00 10.00 H ATOM 1402 1HZ LYS A 88 -13.054 4.064 -1.025 1.00 10.00 H ATOM 1403 2HZ LYS A 88 -13.883 2.983 -1.903 1.00 10.00 H ATOM 1404 3HZ LYS A 88 -14.508 4.478 -1.654 1.00 10.00 H ATOM 1405 N THR A 89 -13.279 5.568 6.308 1.00 10.00 N ATOM 1406 CA THR A 89 -12.720 6.665 7.090 1.00 10.00 C ATOM 1407 C THR A 89 -11.262 6.422 7.504 1.00 10.00 C ATOM 1408 O THR A 89 -10.421 7.310 7.363 1.00 10.00 O ATOM 1409 CB THR A 89 -13.614 6.894 8.317 1.00 10.00 C ATOM 1410 OG1 THR A 89 -13.845 5.666 8.985 1.00 10.00 O ATOM 1411 CG2 THR A 89 -14.968 7.479 7.904 1.00 10.00 C ATOM 1412 H THR A 89 -14.143 5.173 6.643 1.00 10.00 H ATOM 1413 HA THR A 89 -12.739 7.568 6.479 1.00 10.00 H ATOM 1414 HB THR A 89 -13.124 7.600 8.992 1.00 10.00 H ATOM 1415 HG1 THR A 89 -13.029 5.405 9.424 1.00 10.00 H ATOM 1416 1HG2 THR A 89 -15.566 7.670 8.795 1.00 10.00 H ATOM 1417 2HG2 THR A 89 -14.818 8.419 7.371 1.00 10.00 H ATOM 1418 3HG2 THR A 89 -15.507 6.787 7.258 1.00 10.00 H ATOM 1419 N GLU A 90 -10.951 5.222 8.013 1.00 10.00 N ATOM 1420 CA GLU A 90 -9.582 4.897 8.393 1.00 10.00 C ATOM 1421 C GLU A 90 -8.705 4.986 7.156 1.00 10.00 C ATOM 1422 O GLU A 90 -7.576 5.471 7.193 1.00 10.00 O ATOM 1423 CB GLU A 90 -9.511 3.474 8.953 1.00 10.00 C ATOM 1424 CG GLU A 90 -10.005 3.446 10.408 1.00 10.00 C ATOM 1425 CD GLU A 90 -10.122 2.034 10.970 1.00 10.00 C ATOM 1426 OE1 GLU A 90 -11.202 1.716 11.511 1.00 10.00 O ATOM 1427 OE2 GLU A 90 -9.126 1.286 10.864 1.00 10.00 O ATOM 1428 H GLU A 90 -11.603 4.453 7.919 1.00 10.00 H ATOM 1429 HA GLU A 90 -9.213 5.608 9.135 1.00 10.00 H ATOM 1430 1HB GLU A 90 -10.119 2.802 8.350 1.00 10.00 H ATOM 1431 2HB GLU A 90 -8.472 3.143 8.861 1.00 10.00 H ATOM 1432 1HG GLU A 90 -9.311 4.006 11.034 1.00 10.00 H ATOM 1433 2HG GLU A 90 -10.983 3.921 10.466 1.00 10.00 H ATOM 1434 N ARG A 91 -9.233 4.482 6.046 1.00 10.00 N ATOM 1435 CA ARG A 91 -8.487 4.508 4.816 1.00 10.00 C ATOM 1436 C ARG A 91 -8.254 5.945 4.361 1.00 10.00 C ATOM 1437 O ARG A 91 -7.126 6.278 4.016 1.00 10.00 O ATOM 1438 CB ARG A 91 -9.125 3.609 3.763 1.00 10.00 C ATOM 1439 CG ARG A 91 -9.300 2.219 4.394 1.00 10.00 C ATOM 1440 CD ARG A 91 -9.249 1.098 3.362 1.00 10.00 C ATOM 1441 NE ARG A 91 -10.230 1.268 2.294 1.00 10.00 N ATOM 1442 CZ ARG A 91 -11.548 1.055 2.368 1.00 10.00 C ATOM 1443 NH1 ARG A 91 -12.125 0.806 3.542 1.00 10.00 N ATOM 1444 NH2 ARG A 91 -12.256 1.083 1.240 1.00 10.00 N ATOM 1445 H ARG A 91 -10.176 4.111 6.063 1.00 10.00 H ATOM 1446 HA ARG A 91 -7.520 4.075 5.068 1.00 10.00 H ATOM 1447 1HB ARG A 91 -10.079 4.024 3.439 1.00 10.00 H ATOM 1448 2HB ARG A 91 -8.448 3.564 2.909 1.00 10.00 H ATOM 1449 1HG ARG A 91 -8.487 2.035 5.097 1.00 10.00 H ATOM 1450 2HG ARG A 91 -10.233 2.187 4.946 1.00 10.00 H ATOM 1451 1HD ARG A 91 -8.260 1.130 2.921 1.00 10.00 H ATOM 1452 2HD ARG A 91 -9.368 0.117 3.821 1.00 10.00 H ATOM 1453 HE ARG A 91 -9.848 1.378 1.360 1.00 10.00 H ATOM 1454 1HH1 ARG A 91 -11.520 0.666 4.349 1.00 10.00 H ATOM 1455 2HH1 ARG A 91 -13.110 0.587 3.687 1.00 10.00 H ATOM 1456 1HH2 ARG A 91 -11.707 1.138 0.378 1.00 10.00 H ATOM 1457 2HH2 ARG A 91 -13.173 0.665 1.209 1.00 10.00 H ATOM 1458 N GLU A 92 -9.259 6.826 4.409 1.00 10.00 N ATOM 1459 CA GLU A 92 -9.045 8.232 4.130 1.00 10.00 C ATOM 1460 C GLU A 92 -7.864 8.797 4.893 1.00 10.00 C ATOM 1461 O GLU A 92 -7.037 9.488 4.309 1.00 10.00 O ATOM 1462 CB GLU A 92 -10.229 9.088 4.535 1.00 10.00 C ATOM 1463 CG GLU A 92 -11.550 8.762 3.866 1.00 10.00 C ATOM 1464 CD GLU A 92 -12.623 9.696 4.418 1.00 10.00 C ATOM 1465 OE1 GLU A 92 -12.222 10.767 4.943 1.00 10.00 O ATOM 1466 OE2 GLU A 92 -13.805 9.303 4.355 1.00 10.00 O ATOM 1467 H GLU A 92 -10.206 6.537 4.622 1.00 10.00 H ATOM 1468 HA GLU A 92 -8.854 8.318 3.070 1.00 10.00 H ATOM 1469 1HB GLU A 92 -10.375 9.017 5.610 1.00 10.00 H ATOM 1470 2HB GLU A 92 -9.967 10.109 4.266 1.00 10.00 H ATOM 1471 1HG GLU A 92 -11.444 8.853 2.791 1.00 10.00 H ATOM 1472 2HG GLU A 92 -11.813 7.738 4.081 1.00 10.00 H ATOM 1473 N ASP A 93 -7.814 8.544 6.203 1.00 10.00 N ATOM 1474 CA ASP A 93 -6.702 9.010 7.016 1.00 10.00 C ATOM 1475 C ASP A 93 -5.388 8.548 6.400 1.00 10.00 C ATOM 1476 O ASP A 93 -4.417 9.301 6.316 1.00 10.00 O ATOM 1477 CB ASP A 93 -6.856 8.514 8.464 1.00 10.00 C ATOM 1478 CG ASP A 93 -7.833 9.371 9.237 1.00 10.00 C ATOM 1479 OD1 ASP A 93 -7.728 10.603 9.091 1.00 10.00 O ATOM 1480 OD2 ASP A 93 -8.651 8.869 10.037 1.00 10.00 O ATOM 1481 H ASP A 93 -8.550 7.992 6.635 1.00 10.00 H ATOM 1482 HA ASP A 93 -6.686 10.099 6.980 1.00 10.00 H ATOM 1483 1HB ASP A 93 -7.166 7.473 8.504 1.00 10.00 H ATOM 1484 2HB ASP A 93 -5.896 8.604 8.970 1.00 10.00 H ATOM 1485 N LEU A 94 -5.371 7.313 5.903 1.00 10.00 N ATOM 1486 CA LEU A 94 -4.162 6.775 5.323 1.00 10.00 C ATOM 1487 C LEU A 94 -3.865 7.493 4.009 1.00 10.00 C ATOM 1488 O LEU A 94 -2.752 7.965 3.826 1.00 10.00 O ATOM 1489 CB LEU A 94 -4.259 5.258 5.145 1.00 10.00 C ATOM 1490 CG LEU A 94 -4.166 4.546 6.501 1.00 10.00 C ATOM 1491 CD1 LEU A 94 -4.900 3.210 6.426 1.00 10.00 C ATOM 1492 CD2 LEU A 94 -2.701 4.322 6.883 1.00 10.00 C ATOM 1493 H LEU A 94 -6.257 6.829 5.768 1.00 10.00 H ATOM 1494 HA LEU A 94 -3.359 6.987 6.034 1.00 10.00 H ATOM 1495 1HB LEU A 94 -5.195 5.000 4.657 1.00 10.00 H ATOM 1496 2HB LEU A 94 -3.447 4.915 4.502 1.00 10.00 H ATOM 1497 HG LEU A 94 -4.646 5.143 7.279 1.00 10.00 H ATOM 1498 1HD1 LEU A 94 -4.648 2.702 5.498 1.00 10.00 H ATOM 1499 2HD1 LEU A 94 -4.638 2.588 7.279 1.00 10.00 H ATOM 1500 3HD1 LEU A 94 -5.970 3.395 6.455 1.00 10.00 H ATOM 1501 1HD2 LEU A 94 -2.656 3.746 7.803 1.00 10.00 H ATOM 1502 2HD2 LEU A 94 -2.179 3.773 6.100 1.00 10.00 H ATOM 1503 3HD2 LEU A 94 -2.206 5.279 7.041 1.00 10.00 H ATOM 1504 N ILE A 95 -4.837 7.614 3.100 1.00 10.00 N ATOM 1505 CA ILE A 95 -4.643 8.278 1.820 1.00 10.00 C ATOM 1506 C ILE A 95 -4.179 9.725 2.048 1.00 10.00 C ATOM 1507 O ILE A 95 -3.309 10.228 1.339 1.00 10.00 O ATOM 1508 CB ILE A 95 -5.949 8.242 1.005 1.00 10.00 C ATOM 1509 CG1 ILE A 95 -6.534 6.838 0.752 1.00 10.00 C ATOM 1510 CG2 ILE A 95 -5.726 8.929 -0.341 1.00 10.00 C ATOM 1511 CD1 ILE A 95 -5.522 5.790 0.288 1.00 10.00 C ATOM 1512 H ILE A 95 -5.773 7.301 3.325 1.00 10.00 H ATOM 1513 HA ILE A 95 -3.861 7.743 1.270 1.00 10.00 H ATOM 1514 HB ILE A 95 -6.709 8.816 1.539 1.00 10.00 H ATOM 1515 1HG1 ILE A 95 -7.005 6.468 1.655 1.00 10.00 H ATOM 1516 2HG1 ILE A 95 -7.319 6.913 -0.001 1.00 10.00 H ATOM 1517 1HG2 ILE A 95 -4.920 8.435 -0.880 1.00 10.00 H ATOM 1518 2HG2 ILE A 95 -6.647 8.869 -0.910 1.00 10.00 H ATOM 1519 3HG2 ILE A 95 -5.484 9.980 -0.199 1.00 10.00 H ATOM 1520 1HD1 ILE A 95 -4.989 6.136 -0.596 1.00 10.00 H ATOM 1521 2HD1 ILE A 95 -4.816 5.570 1.087 1.00 10.00 H ATOM 1522 3HD1 ILE A 95 -6.062 4.875 0.044 1.00 10.00 H ATOM 1523 N ALA A 96 -4.761 10.400 3.040 1.00 10.00 N ATOM 1524 CA ALA A 96 -4.360 11.735 3.438 1.00 10.00 C ATOM 1525 C ALA A 96 -2.870 11.738 3.766 1.00 10.00 C ATOM 1526 O ALA A 96 -2.104 12.470 3.144 1.00 10.00 O ATOM 1527 CB ALA A 96 -5.211 12.201 4.622 1.00 10.00 C ATOM 1528 H ALA A 96 -5.481 9.940 3.584 1.00 10.00 H ATOM 1529 HA ALA A 96 -4.537 12.415 2.603 1.00 10.00 H ATOM 1530 1HB ALA A 96 -5.077 11.535 5.472 1.00 10.00 H ATOM 1531 2HB ALA A 96 -4.918 13.210 4.911 1.00 10.00 H ATOM 1532 3HB ALA A 96 -6.263 12.198 4.337 1.00 10.00 H ATOM 1533 N TYR A 97 -2.437 10.896 4.708 1.00 10.00 N ATOM 1534 CA TYR A 97 -1.023 10.825 5.052 1.00 10.00 C ATOM 1535 C TYR A 97 -0.143 10.436 3.867 1.00 10.00 C ATOM 1536 O TYR A 97 0.895 11.052 3.658 1.00 10.00 O ATOM 1537 CB TYR A 97 -0.808 9.957 6.284 1.00 10.00 C ATOM 1538 CG TYR A 97 0.622 9.543 6.503 1.00 10.00 C ATOM 1539 CD1 TYR A 97 1.571 10.462 6.975 1.00 10.00 C ATOM 1540 CD2 TYR A 97 1.027 8.284 6.049 1.00 10.00 C ATOM 1541 CE1 TYR A 97 2.927 10.082 7.057 1.00 10.00 C ATOM 1542 CE2 TYR A 97 2.361 7.877 6.190 1.00 10.00 C ATOM 1543 CZ TYR A 97 3.315 8.772 6.700 1.00 10.00 C ATOM 1544 OH TYR A 97 4.600 8.333 6.832 1.00 10.00 O ATOM 1545 H TYR A 97 -3.099 10.289 5.187 1.00 10.00 H ATOM 1546 HA TYR A 97 -0.691 11.819 5.315 1.00 10.00 H ATOM 1547 1HB TYR A 97 -1.117 10.532 7.151 1.00 10.00 H ATOM 1548 2HB TYR A 97 -1.426 9.065 6.207 1.00 10.00 H ATOM 1549 HD1 TYR A 97 1.238 11.458 7.254 1.00 10.00 H ATOM 1550 HD2 TYR A 97 0.297 7.688 5.530 1.00 10.00 H ATOM 1551 HE1 TYR A 97 3.663 10.825 7.318 1.00 10.00 H ATOM 1552 HE2 TYR A 97 2.666 6.895 5.860 1.00 10.00 H ATOM 1553 HH TYR A 97 5.287 8.968 7.098 1.00 10.00 H ATOM 1554 N LEU A 98 -0.557 9.462 3.061 1.00 10.00 N ATOM 1555 CA LEU A 98 0.070 9.156 1.784 1.00 10.00 C ATOM 1556 C LEU A 98 0.262 10.440 0.969 1.00 10.00 C ATOM 1557 O LEU A 98 1.348 10.678 0.438 1.00 10.00 O ATOM 1558 CB LEU A 98 -0.791 8.132 1.031 1.00 10.00 C ATOM 1559 CG LEU A 98 -0.510 6.647 1.295 1.00 10.00 C ATOM 1560 CD1 LEU A 98 -0.053 6.312 2.709 1.00 10.00 C ATOM 1561 CD2 LEU A 98 -1.714 5.774 0.936 1.00 10.00 C ATOM 1562 H LEU A 98 -1.416 8.986 3.294 1.00 10.00 H ATOM 1563 HA LEU A 98 1.063 8.745 1.948 1.00 10.00 H ATOM 1564 1HB LEU A 98 -1.829 8.335 1.241 1.00 10.00 H ATOM 1565 2HB LEU A 98 -0.628 8.273 -0.031 1.00 10.00 H ATOM 1566 HG LEU A 98 0.284 6.369 0.622 1.00 10.00 H ATOM 1567 1HD1 LEU A 98 0.888 6.808 2.927 1.00 10.00 H ATOM 1568 2HD1 LEU A 98 -0.811 6.627 3.415 1.00 10.00 H ATOM 1569 3HD1 LEU A 98 0.091 5.236 2.786 1.00 10.00 H ATOM 1570 1HD2 LEU A 98 -2.117 6.082 -0.026 1.00 10.00 H ATOM 1571 2HD2 LEU A 98 -1.404 4.729 0.872 1.00 10.00 H ATOM 1572 3HD2 LEU A 98 -2.485 5.871 1.700 1.00 10.00 H ATOM 1573 N LYS A 99 -0.755 11.304 0.891 1.00 10.00 N ATOM 1574 CA LYS A 99 -0.664 12.553 0.158 1.00 10.00 C ATOM 1575 C LYS A 99 0.342 13.541 0.773 1.00 10.00 C ATOM 1576 O LYS A 99 0.653 14.537 0.123 1.00 10.00 O ATOM 1577 CB LYS A 99 -2.064 13.151 -0.046 1.00 10.00 C ATOM 1578 CG LYS A 99 -2.759 12.523 -1.263 1.00 10.00 C ATOM 1579 CD LYS A 99 -4.113 13.192 -1.546 1.00 10.00 C ATOM 1580 CE LYS A 99 -4.583 12.833 -2.965 1.00 10.00 C ATOM 1581 NZ LYS A 99 -5.911 13.392 -3.293 1.00 10.00 N ATOM 1582 H LYS A 99 -1.613 11.150 1.416 1.00 10.00 H ATOM 1583 HA LYS A 99 -0.269 12.326 -0.831 1.00 10.00 H ATOM 1584 1HB LYS A 99 -2.686 13.022 0.837 1.00 10.00 H ATOM 1585 2HB LYS A 99 -1.950 14.214 -0.219 1.00 10.00 H ATOM 1586 1HG LYS A 99 -2.110 12.644 -2.133 1.00 10.00 H ATOM 1587 2HG LYS A 99 -2.906 11.457 -1.082 1.00 10.00 H ATOM 1588 1HD LYS A 99 -4.835 12.854 -0.799 1.00 10.00 H ATOM 1589 2HD LYS A 99 -4.000 14.275 -1.467 1.00 10.00 H ATOM 1590 1HE LYS A 99 -3.862 13.218 -3.688 1.00 10.00 H ATOM 1591 2HE LYS A 99 -4.630 11.748 -3.072 1.00 10.00 H ATOM 1592 1HZ LYS A 99 -6.136 13.184 -4.270 1.00 10.00 H ATOM 1593 2HZ LYS A 99 -6.666 12.879 -2.829 1.00 10.00 H ATOM 1594 3HZ LYS A 99 -5.996 14.382 -3.130 1.00 10.00 H ATOM 1595 N LYS A 100 0.908 13.253 1.951 1.00 10.00 N ATOM 1596 CA LYS A 100 2.143 13.866 2.428 1.00 10.00 C ATOM 1597 C LYS A 100 3.109 12.810 2.986 1.00 10.00 C ATOM 1598 O LYS A 100 3.627 12.936 4.096 1.00 10.00 O ATOM 1599 CB LYS A 100 1.847 14.999 3.418 1.00 10.00 C ATOM 1600 CG LYS A 100 1.269 16.219 2.683 1.00 10.00 C ATOM 1601 CD LYS A 100 1.675 17.531 3.375 1.00 10.00 C ATOM 1602 CE LYS A 100 1.912 18.682 2.384 1.00 10.00 C ATOM 1603 NZ LYS A 100 2.958 18.339 1.399 1.00 10.00 N ATOM 1604 H LYS A 100 0.592 12.439 2.467 1.00 10.00 H ATOM 1605 HA LYS A 100 2.680 14.297 1.587 1.00 10.00 H ATOM 1606 1HB LYS A 100 1.175 14.660 4.207 1.00 10.00 H ATOM 1607 2HB LYS A 100 2.803 15.269 3.865 1.00 10.00 H ATOM 1608 1HG LYS A 100 1.663 16.213 1.669 1.00 10.00 H ATOM 1609 2HG LYS A 100 0.184 16.134 2.611 1.00 10.00 H ATOM 1610 1HD LYS A 100 0.911 17.806 4.103 1.00 10.00 H ATOM 1611 2HD LYS A 100 2.614 17.382 3.910 1.00 10.00 H ATOM 1612 1HE LYS A 100 0.989 18.934 1.859 1.00 10.00 H ATOM 1613 2HE LYS A 100 2.243 19.556 2.948 1.00 10.00 H ATOM 1614 1HZ LYS A 100 2.576 18.005 0.512 1.00 10.00 H ATOM 1615 2HZ LYS A 100 3.575 17.585 1.707 1.00 10.00 H ATOM 1616 3HZ LYS A 100 3.546 19.108 1.072 1.00 10.00 H ATOM 1617 N ALA A 101 3.361 11.764 2.193 1.00 10.00 N ATOM 1618 CA ALA A 101 4.433 10.800 2.420 1.00 10.00 C ATOM 1619 C ALA A 101 4.808 10.175 1.086 1.00 10.00 C ATOM 1620 O ALA A 101 5.942 10.262 0.625 1.00 10.00 O ATOM 1621 CB ALA A 101 4.005 9.710 3.410 1.00 10.00 C ATOM 1622 H ALA A 101 2.805 11.679 1.349 1.00 10.00 H ATOM 1623 HA ALA A 101 5.311 11.312 2.817 1.00 10.00 H ATOM 1624 1HB ALA A 101 3.843 10.163 4.385 1.00 10.00 H ATOM 1625 2HB ALA A 101 3.086 9.228 3.082 1.00 10.00 H ATOM 1626 3HB ALA A 101 4.785 8.947 3.490 1.00 10.00 H ATOM 1627 N THR A 102 3.822 9.560 0.440 1.00 10.00 N ATOM 1628 CA THR A 102 3.975 8.884 -0.826 1.00 10.00 C ATOM 1629 C THR A 102 3.588 9.854 -1.938 1.00 10.00 C ATOM 1630 O THR A 102 2.825 9.474 -2.831 1.00 10.00 O ATOM 1631 CB THR A 102 3.076 7.639 -0.811 1.00 10.00 C ATOM 1632 OG1 THR A 102 1.721 8.010 -0.821 1.00 10.00 O ATOM 1633 CG2 THR A 102 3.337 6.800 0.436 1.00 10.00 C ATOM 1634 H THR A 102 2.875 9.636 0.794 1.00 10.00 H ATOM 1635 HA THR A 102 5.011 8.573 -0.965 1.00 10.00 H ATOM 1636 HB THR A 102 3.272 7.043 -1.697 1.00 10.00 H ATOM 1637 HG1 THR A 102 1.575 8.528 -1.623 1.00 10.00 H ATOM 1638 1HG2 THR A 102 2.888 5.816 0.323 1.00 10.00 H ATOM 1639 2HG2 THR A 102 4.410 6.708 0.551 1.00 10.00 H ATOM 1640 3HG2 THR A 102 2.928 7.278 1.324 1.00 10.00 H ATOM 1641 N ASN A 103 4.062 11.101 -1.855 1.00 10.00 N ATOM 1642 CA ASN A 103 3.591 12.188 -2.701 1.00 10.00 C ATOM 1643 C ASN A 103 4.536 13.389 -2.654 1.00 10.00 C ATOM 1644 O ASN A 103 5.233 13.653 -3.630 1.00 10.00 O ATOM 1645 CB ASN A 103 2.190 12.610 -2.250 1.00 10.00 C ATOM 1646 CG ASN A 103 1.588 13.648 -3.181 1.00 10.00 C ATOM 1647 OD1 ASN A 103 1.582 13.471 -4.395 1.00 10.00 O ATOM 1648 ND2 ASN A 103 1.040 14.719 -2.627 1.00 10.00 N ATOM 1649 H ASN A 103 4.703 11.327 -1.105 1.00 10.00 H ATOM 1650 HA ASN A 103 3.530 11.836 -3.731 1.00 10.00 H ATOM 1651 1HB ASN A 103 1.514 11.767 -2.248 1.00 10.00 H ATOM 1652 2HB ASN A 103 2.241 12.985 -1.232 1.00 10.00 H ATOM 1653 1HD2 ASN A 103 1.047 14.848 -1.616 1.00 10.00 H ATOM 1654 2HD2 ASN A 103 0.643 15.413 -3.232 1.00 10.00 H ATOM 1655 N GLU A 104 4.522 14.105 -1.527 1.00 10.00 N ATOM 1656 CA GLU A 104 5.187 15.364 -1.195 1.00 10.00 C ATOM 1657 C GLU A 104 4.667 15.947 0.164 1.00 10.00 C ATOM 1658 O GLU A 104 5.017 14.831 0.620 1.00 10.00 O ATOM 1659 CB GLU A 104 4.879 16.368 -2.328 1.00 10.00 C ATOM 1660 CG GLU A 104 5.210 17.833 -2.003 1.00 10.00 C ATOM 1661 CD GLU A 104 4.152 18.539 -1.160 1.00 10.00 C ATOM 1662 OE1 GLU A 104 4.521 19.418 -0.350 1.00 10.00 O ATOM 1663 OE2 GLU A 104 2.975 18.111 -1.175 1.00 10.00 O ATOM 1664 OXT GLU A 104 4.333 16.152 1.353 1.00 10.00 O ATOM 1665 H GLU A 104 4.067 13.793 -0.683 1.00 10.00 H ATOM 1666 HA GLU A 104 6.273 15.224 -1.173 1.00 10.00 H ATOM 1667 1HB GLU A 104 5.476 16.090 -3.197 1.00 10.00 H ATOM 1668 2HB GLU A 104 3.826 16.300 -2.607 1.00 10.00 H ATOM 1669 1HG GLU A 104 6.161 17.847 -1.474 1.00 10.00 H ATOM 1670 2HG GLU A 104 5.307 18.384 -2.936 1.00 10.00 H TER 1671 GLU A 104 END theseus_src/examples/d1u74d_.pdb000644 000765 000765 00000206751 12153671503 020207 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1u74d_ [107707] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1u74d_ REMARK 99 ASTRAL SCOP-sun: 107707 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1u74 REMARK 99 ASTRAL Source-PDB-REVDAT: 28-SEP-04 REMARK 99 ASTRAL Region: d: REMARK 99 ASTRAL ASTRAL-SPACI: 0.26 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.26 REMARK 99 ASTRAL Data-updated-release: 1.69 ATOM 5596 N THR D 1 -10.422 32.248 68.355 1.00 81.71 N ATOM 5597 CA THR D 1 -9.061 31.639 68.190 1.00 81.77 C ATOM 5598 C THR D 1 -8.022 32.781 68.166 1.00 81.65 C ATOM 5599 O THR D 1 -8.374 33.923 68.489 1.00 81.82 O ATOM 5600 CB THR D 1 -8.986 30.738 66.888 1.00 81.99 C ATOM 5601 OG1 THR D 1 -8.472 31.487 65.781 1.00 82.26 O ATOM 5602 CG2 THR D 1 -10.372 30.199 66.501 1.00 82.13 C ATOM 5603 N GLU D 2 -6.765 32.486 67.793 1.00 81.33 N ATOM 5604 CA GLU D 2 -5.702 33.514 67.707 1.00 80.66 C ATOM 5605 C GLU D 2 -6.040 34.460 66.539 1.00 80.20 C ATOM 5606 O GLU D 2 -5.784 35.666 66.599 1.00 80.30 O ATOM 5607 CB GLU D 2 -4.287 32.876 67.604 1.00 80.72 C ATOM 5608 CG GLU D 2 -3.629 32.697 66.211 1.00 79.97 C ATOM 5609 CD GLU D 2 -2.776 33.887 65.776 1.00 79.68 C ATOM 5610 OE1 GLU D 2 -1.588 33.932 66.142 1.00 78.63 O ATOM 5611 OE2 GLU D 2 -3.297 34.778 65.070 1.00 80.40 O ATOM 5612 N PHE D 3 -6.593 33.867 65.477 1.00 79.56 N ATOM 5613 CA PHE D 3 -7.082 34.572 64.291 1.00 78.29 C ATOM 5614 C PHE D 3 -8.473 34.966 64.821 1.00 77.64 C ATOM 5615 O PHE D 3 -9.109 34.153 65.504 1.00 77.51 O ATOM 5616 CB PHE D 3 -7.124 33.577 63.077 1.00 78.59 C ATOM 5617 CG PHE D 3 -8.508 33.353 62.450 1.00 79.06 C ATOM 5618 CD1 PHE D 3 -9.379 32.349 62.936 1.00 79.34 C ATOM 5619 CD2 PHE D 3 -8.947 34.160 61.387 1.00 80.22 C ATOM 5620 CE1 PHE D 3 -10.676 32.160 62.378 1.00 78.59 C ATOM 5621 CE2 PHE D 3 -10.237 33.985 60.817 1.00 80.08 C ATOM 5622 CZ PHE D 3 -11.103 32.980 61.315 1.00 79.37 C ATOM 5623 N LYS D 4 -8.948 36.180 64.555 1.00 76.87 N ATOM 5624 CA LYS D 4 -10.270 36.527 65.067 1.00 76.22 C ATOM 5625 C LYS D 4 -11.382 35.881 64.218 1.00 75.90 C ATOM 5626 O LYS D 4 -11.580 34.663 64.303 1.00 76.14 O ATOM 5627 CB LYS D 4 -10.437 38.047 65.263 1.00 76.15 C ATOM 5628 CG LYS D 4 -11.437 38.409 66.381 1.00 75.04 C ATOM 5629 CD LYS D 4 -10.990 37.881 67.760 1.00 73.11 C ATOM 5630 CE LYS D 4 -12.175 37.572 68.676 1.00 71.21 C ATOM 5631 NZ LYS D 4 -12.958 36.383 68.212 1.00 70.00 N ATOM 5632 N ALA D 5 -12.089 36.689 63.427 1.00 74.98 N ATOM 5633 CA ALA D 5 -13.182 36.281 62.529 1.00 74.09 C ATOM 5634 C ALA D 5 -13.856 37.586 62.138 1.00 73.57 C ATOM 5635 O ALA D 5 -14.157 38.416 63.006 1.00 73.78 O ATOM 5636 CB ALA D 5 -14.207 35.349 63.232 1.00 74.09 C ATOM 5637 N GLY D 6 -14.092 37.769 60.841 1.00 72.76 N ATOM 5638 CA GLY D 6 -14.717 38.996 60.371 1.00 72.23 C ATOM 5639 C GLY D 6 -15.948 38.849 59.497 1.00 71.85 C ATOM 5640 O GLY D 6 -16.714 37.887 59.619 1.00 71.75 O ATOM 5641 N SER D 7 -16.134 39.841 58.626 1.00 71.04 N ATOM 5642 CA SER D 7 -17.247 39.922 57.677 1.00 70.22 C ATOM 5643 C SER D 7 -17.055 38.982 56.476 1.00 69.04 C ATOM 5644 O SER D 7 -16.012 39.005 55.822 1.00 68.56 O ATOM 5645 CB SER D 7 -17.404 41.381 57.215 1.00 70.40 C ATOM 5646 OG SER D 7 -18.225 41.508 56.064 1.00 71.22 O ATOM 5647 N ALA D 8 -18.078 38.170 56.199 1.00 68.58 N ATOM 5648 CA ALA D 8 -18.073 37.208 55.090 1.00 67.66 C ATOM 5649 C ALA D 8 -18.598 37.783 53.767 1.00 66.83 C ATOM 5650 O ALA D 8 -18.643 37.084 52.749 1.00 66.96 O ATOM 5651 CB ALA D 8 -18.861 35.957 55.477 1.00 67.69 C ATOM 5652 N LYS D 9 -19.024 39.047 53.809 1.00 65.36 N ATOM 5653 CA LYS D 9 -19.531 39.767 52.639 1.00 64.03 C ATOM 5654 C LYS D 9 -18.349 40.493 52.021 1.00 63.06 C ATOM 5655 O LYS D 9 -18.264 40.640 50.799 1.00 62.31 O ATOM 5656 CB LYS D 9 -20.581 40.806 53.043 1.00 63.98 C ATOM 5657 CG LYS D 9 -21.954 40.277 53.451 1.00 64.32 C ATOM 5658 CD LYS D 9 -21.947 39.595 54.819 1.00 63.52 C ATOM 5659 CE LYS D 9 -23.241 39.825 55.576 1.00 63.03 C ATOM 5660 NZ LYS D 9 -24.434 39.318 54.853 1.00 62.71 N ATOM 5661 N LYS D 10 -17.439 40.940 52.891 1.00 61.94 N ATOM 5662 CA LYS D 10 -16.231 41.648 52.481 1.00 60.86 C ATOM 5663 C LYS D 10 -15.219 40.661 51.932 1.00 60.47 C ATOM 5664 O LYS D 10 -14.631 40.906 50.880 1.00 60.81 O ATOM 5665 CB LYS D 10 -15.658 42.492 53.637 1.00 60.61 C ATOM 5666 CG LYS D 10 -14.461 43.426 53.289 1.00 59.81 C ATOM 5667 CD LYS D 10 -14.592 44.215 51.948 1.00 58.13 C ATOM 5668 CE LYS D 10 -15.514 45.433 51.990 1.00 58.03 C ATOM 5669 NZ LYS D 10 -14.713 46.601 52.427 1.00 56.24 N ATOM 5670 N GLY D 11 -15.105 39.513 52.597 1.00 59.59 N ATOM 5671 CA GLY D 11 -14.202 38.468 52.153 1.00 58.99 C ATOM 5672 C GLY D 11 -14.632 37.843 50.837 1.00 58.92 C ATOM 5673 O GLY D 11 -13.820 37.241 50.133 1.00 59.23 O ATOM 5674 N ALA D 12 -15.913 38.019 50.501 1.00 57.91 N ATOM 5675 CA ALA D 12 -16.487 37.517 49.253 1.00 56.73 C ATOM 5676 C ALA D 12 -15.976 38.350 48.083 1.00 56.10 C ATOM 5677 O ALA D 12 -15.599 37.791 47.049 1.00 55.68 O ATOM 5678 CB ALA D 12 -18.007 37.551 49.311 1.00 57.00 C ATOM 5679 N THR D 13 -15.896 39.669 48.293 1.00 55.44 N ATOM 5680 CA THR D 13 -15.399 40.606 47.285 1.00 55.36 C ATOM 5681 C THR D 13 -13.873 40.489 47.177 1.00 55.19 C ATOM 5682 O THR D 13 -13.324 40.638 46.097 1.00 56.19 O ATOM 5683 CB THR D 13 -15.821 42.085 47.577 1.00 55.27 C ATOM 5684 OG1 THR D 13 -15.178 42.563 48.765 1.00 53.39 O ATOM 5685 CG2 THR D 13 -17.333 42.187 47.755 1.00 54.82 C ATOM 5686 N LEU D 14 -13.222 40.132 48.286 1.00 54.49 N ATOM 5687 CA LEU D 14 -11.767 39.947 48.354 1.00 54.11 C ATOM 5688 C LEU D 14 -11.351 38.688 47.607 1.00 53.47 C ATOM 5689 O LEU D 14 -10.278 38.642 47.009 1.00 53.96 O ATOM 5690 CB LEU D 14 -11.335 39.811 49.801 1.00 53.61 C ATOM 5691 CG LEU D 14 -10.402 40.764 50.521 1.00 52.76 C ATOM 5692 CD1 LEU D 14 -10.766 42.210 50.355 1.00 55.29 C ATOM 5693 CD2 LEU D 14 -10.570 40.396 51.937 1.00 52.73 C ATOM 5694 N PHE D 15 -12.208 37.667 47.658 1.00 52.66 N ATOM 5695 CA PHE D 15 -11.961 36.407 46.971 1.00 50.98 C ATOM 5696 C PHE D 15 -12.230 36.569 45.492 1.00 49.56 C ATOM 5697 O PHE D 15 -11.462 36.087 44.667 1.00 48.62 O ATOM 5698 CB PHE D 15 -12.871 35.312 47.521 1.00 50.03 C ATOM 5699 CG PHE D 15 -12.625 33.935 46.934 1.00 48.56 C ATOM 5700 CD1 PHE D 15 -13.323 33.497 45.780 1.00 50.49 C ATOM 5701 CD2 PHE D 15 -11.694 33.073 47.526 1.00 46.98 C ATOM 5702 CE1 PHE D 15 -13.086 32.219 45.219 1.00 49.56 C ATOM 5703 CE2 PHE D 15 -11.442 31.788 46.980 1.00 49.93 C ATOM 5704 CZ PHE D 15 -12.139 31.363 45.821 1.00 52.16 C ATOM 5705 N LYS D 16 -13.367 37.183 45.170 1.00 48.71 N ATOM 5706 CA LYS D 16 -13.748 37.370 43.782 1.00 48.74 C ATOM 5707 C LYS D 16 -12.772 38.264 42.999 1.00 48.71 C ATOM 5708 O LYS D 16 -12.490 37.996 41.826 1.00 48.35 O ATOM 5709 CB LYS D 16 -15.239 37.759 43.662 1.00 48.74 C ATOM 5710 CG LYS D 16 -15.615 39.204 43.302 1.00 49.60 C ATOM 5711 CD LYS D 16 -17.136 39.316 43.234 1.00 48.78 C ATOM 5712 CE LYS D 16 -17.599 40.158 42.063 1.00 47.02 C ATOM 5713 NZ LYS D 16 -18.917 39.673 41.568 1.00 43.31 N ATOM 5714 N THR D 17 -12.143 39.200 43.715 1.00 49.02 N ATOM 5715 CA THR D 17 -11.168 40.123 43.132 1.00 48.95 C ATOM 5716 C THR D 17 -9.712 39.632 43.181 1.00 49.18 C ATOM 5717 O THR D 17 -8.928 39.937 42.279 1.00 47.13 O ATOM 5718 CB THR D 17 -11.220 41.524 43.798 1.00 49.64 C ATOM 5719 OG1 THR D 17 -11.013 41.399 45.210 1.00 44.20 O ATOM 5720 CG2 THR D 17 -12.556 42.217 43.531 1.00 48.02 C ATOM 5721 N ARG D 18 -9.356 38.879 44.228 1.00 49.67 N ATOM 5722 CA ARG D 18 -7.982 38.384 44.402 1.00 50.03 C ATOM 5723 C ARG D 18 -7.708 36.879 44.280 1.00 49.74 C ATOM 5724 O ARG D 18 -6.540 36.479 44.208 1.00 47.89 O ATOM 5725 CB ARG D 18 -7.415 38.843 45.751 1.00 50.03 C ATOM 5726 CG ARG D 18 -7.531 40.318 46.037 1.00 50.59 C ATOM 5727 CD ARG D 18 -6.556 40.754 47.103 1.00 52.09 C ATOM 5728 NE ARG D 18 -5.170 40.617 46.656 1.00 54.13 N ATOM 5729 CZ ARG D 18 -4.147 41.329 47.125 1.00 51.22 C ATOM 5730 NH1 ARG D 18 -4.339 42.249 48.065 1.00 48.14 N ATOM 5731 NH2 ARG D 18 -2.922 41.111 46.661 1.00 46.39 N ATOM 5732 N CYS D 19 -8.748 36.047 44.271 1.00 51.16 N ATOM 5733 CA CYS D 19 -8.536 34.598 44.200 1.00 53.43 C ATOM 5734 C CYS D 19 -9.265 33.839 43.096 1.00 55.04 C ATOM 5735 O CYS D 19 -8.793 32.782 42.657 1.00 55.76 O ATOM 5736 CB CYS D 19 -8.929 33.936 45.516 1.00 53.93 C ATOM 5737 SG CYS D 19 -8.666 34.832 47.067 1.00 53.87 S ATOM 5738 N LEU D 20 -10.414 34.367 42.670 1.00 55.66 N ATOM 5739 CA LEU D 20 -11.259 33.743 41.651 1.00 55.69 C ATOM 5740 C LEU D 20 -10.641 33.466 40.275 1.00 56.22 C ATOM 5741 O LEU D 20 -10.984 32.453 39.656 1.00 57.41 O ATOM 5742 CB LEU D 20 -12.563 34.531 41.496 1.00 55.52 C ATOM 5743 CG LEU D 20 -13.790 33.895 40.830 1.00 55.86 C ATOM 5744 CD1 LEU D 20 -14.202 32.607 41.535 1.00 57.30 C ATOM 5745 CD2 LEU D 20 -14.934 34.881 40.832 1.00 56.20 C ATOM 5746 N GLN D 21 -9.684 34.303 39.848 1.00 56.77 N ATOM 5747 CA GLN D 21 -8.992 34.168 38.549 1.00 57.36 C ATOM 5748 C GLN D 21 -8.354 32.789 38.422 1.00 56.98 C ATOM 5749 O GLN D 21 -8.335 32.196 37.339 1.00 58.10 O ATOM 5750 CB GLN D 21 -7.850 35.201 38.370 1.00 58.46 C ATOM 5751 CG GLN D 21 -8.043 36.612 38.897 1.00 62.20 C ATOM 5752 CD GLN D 21 -7.794 36.720 40.393 1.00 61.89 C ATOM 5753 OE1 GLN D 21 -8.735 36.822 41.185 1.00 56.86 O ATOM 5754 NE2 GLN D 21 -6.530 36.625 40.790 1.00 59.42 N ATOM 5755 N CYS D 22 -7.996 32.245 39.584 1.00 56.32 N ATOM 5756 CA CYS D 22 -7.343 30.956 39.703 1.00 54.25 C ATOM 5757 C CYS D 22 -8.074 29.858 40.485 1.00 53.52 C ATOM 5758 O CYS D 22 -7.772 28.676 40.304 1.00 52.89 O ATOM 5759 CB CYS D 22 -5.981 31.155 40.342 1.00 55.03 C ATOM 5760 SG CYS D 22 -4.863 32.300 39.494 1.00 45.93 S ATOM 5761 N HIS D 23 -8.978 30.238 41.390 1.00 52.90 N ATOM 5762 CA HIS D 23 -9.684 29.265 42.229 1.00 52.67 C ATOM 5763 C HIS D 23 -11.183 29.353 42.259 1.00 53.38 C ATOM 5764 O HIS D 23 -11.762 30.436 42.306 1.00 54.32 O ATOM 5765 CB HIS D 23 -9.299 29.413 43.694 1.00 51.87 C ATOM 5766 CG HIS D 23 -7.861 29.178 43.982 1.00 50.76 C ATOM 5767 ND1 HIS D 23 -7.324 27.920 44.111 1.00 48.29 N ATOM 5768 CD2 HIS D 23 -6.856 30.047 44.235 1.00 51.02 C ATOM 5769 CE1 HIS D 23 -6.052 28.023 44.440 1.00 48.87 C ATOM 5770 NE2 HIS D 23 -5.741 29.304 44.522 1.00 49.17 N ATOM 5771 N THR D 24 -11.806 28.191 42.381 1.00 53.97 N ATOM 5772 CA THR D 24 -13.250 28.125 42.525 1.00 54.26 C ATOM 5773 C THR D 24 -13.408 27.451 43.900 1.00 54.60 C ATOM 5774 O THR D 24 -12.465 26.819 44.405 1.00 53.75 O ATOM 5775 CB THR D 24 -13.926 27.381 41.355 1.00 54.04 C ATOM 5776 OG1 THR D 24 -15.337 27.621 41.382 1.00 53.98 O ATOM 5777 CG2 THR D 24 -13.670 25.914 41.399 1.00 52.83 C ATOM 5778 N VAL D 25 -14.566 27.628 44.523 1.00 56.29 N ATOM 5779 CA VAL D 25 -14.845 27.062 45.848 1.00 57.92 C ATOM 5780 C VAL D 25 -15.988 26.064 45.940 1.00 58.83 C ATOM 5781 O VAL D 25 -16.123 25.378 46.951 1.00 59.08 O ATOM 5782 CB VAL D 25 -15.118 28.174 46.890 1.00 57.79 C ATOM 5783 CG1 VAL D 25 -13.826 28.723 47.413 1.00 58.99 C ATOM 5784 CG2 VAL D 25 -15.998 29.274 46.292 1.00 58.99 C ATOM 5785 N GLU D 26 -16.815 26.015 44.896 1.00 60.35 N ATOM 5786 CA GLU D 26 -17.976 25.115 44.816 1.00 61.77 C ATOM 5787 C GLU D 26 -17.558 23.637 44.790 1.00 62.40 C ATOM 5788 O GLU D 26 -16.431 23.324 44.394 1.00 62.22 O ATOM 5789 CB GLU D 26 -18.787 25.408 43.543 1.00 62.13 C ATOM 5790 CG GLU D 26 -18.933 26.890 43.151 1.00 63.10 C ATOM 5791 CD GLU D 26 -19.876 27.662 44.057 1.00 64.55 C ATOM 5792 OE1 GLU D 26 -19.386 28.350 44.979 1.00 65.03 O ATOM 5793 OE2 GLU D 26 -21.103 27.585 43.840 1.00 63.76 O ATOM 5794 N LYS D 27 -18.454 22.748 45.239 1.00 63.34 N ATOM 5795 CA LYS D 27 -18.203 21.297 45.250 1.00 64.52 C ATOM 5796 C LYS D 27 -18.177 20.774 43.822 1.00 64.79 C ATOM 5797 O LYS D 27 -18.994 21.185 42.991 1.00 64.80 O ATOM 5798 CB LYS D 27 -19.264 20.545 46.072 1.00 65.00 C ATOM 5799 CG LYS D 27 -19.052 19.015 46.155 1.00 66.86 C ATOM 5800 CD LYS D 27 -18.740 18.531 47.563 1.00 70.14 C ATOM 5801 CE LYS D 27 -17.500 17.637 47.610 1.00 71.63 C ATOM 5802 NZ LYS D 27 -16.227 18.400 47.436 1.00 71.56 N ATOM 5803 N GLY D 28 -17.189 19.924 43.536 1.00 65.14 N ATOM 5804 CA GLY D 28 -17.022 19.362 42.206 1.00 65.27 C ATOM 5805 C GLY D 28 -16.402 20.372 41.257 1.00 65.29 C ATOM 5806 O GLY D 28 -15.979 20.010 40.156 1.00 65.24 O ATOM 5807 N GLY D 29 -16.309 21.622 41.733 1.00 65.36 N ATOM 5808 CA GLY D 29 -15.761 22.752 40.993 1.00 65.25 C ATOM 5809 C GLY D 29 -14.466 22.486 40.250 1.00 65.19 C ATOM 5810 O GLY D 29 -13.622 21.733 40.746 1.00 65.15 O ATOM 5811 N PRO D 30 -14.282 23.077 39.054 1.00 65.41 N ATOM 5812 CA PRO D 30 -13.058 22.851 38.286 1.00 65.77 C ATOM 5813 C PRO D 30 -11.786 23.509 38.793 1.00 66.16 C ATOM 5814 O PRO D 30 -11.800 24.585 39.396 1.00 66.61 O ATOM 5815 CB PRO D 30 -13.423 23.398 36.911 1.00 66.05 C ATOM 5816 CG PRO D 30 -14.302 24.573 37.258 1.00 65.39 C ATOM 5817 CD PRO D 30 -15.202 23.965 38.310 1.00 65.25 C ATOM 5818 N HIS D 31 -10.680 22.828 38.526 1.00 65.88 N ATOM 5819 CA HIS D 31 -9.359 23.322 38.856 1.00 65.67 C ATOM 5820 C HIS D 31 -9.081 24.257 37.692 1.00 65.23 C ATOM 5821 O HIS D 31 -9.491 23.974 36.557 1.00 64.78 O ATOM 5822 CB HIS D 31 -8.346 22.195 38.833 1.00 65.59 C ATOM 5823 CG HIS D 31 -8.531 21.197 39.926 1.00 65.84 C ATOM 5824 ND1 HIS D 31 -9.467 20.185 39.881 1.00 67.43 N ATOM 5825 CD2 HIS D 31 -7.867 21.033 41.089 1.00 66.02 C ATOM 5826 CE1 HIS D 31 -9.362 19.444 40.971 1.00 67.58 C ATOM 5827 NE2 HIS D 31 -8.392 19.942 41.720 1.00 66.86 N ATOM 5828 N LYS D 32 -8.449 25.392 37.978 1.00 64.12 N ATOM 5829 CA LYS D 32 -8.135 26.392 36.956 1.00 62.87 C ATOM 5830 C LYS D 32 -6.616 26.539 36.975 1.00 62.12 C ATOM 5831 O LYS D 32 -5.922 25.590 36.573 1.00 61.83 O ATOM 5832 CB LYS D 32 -8.927 27.673 37.240 1.00 62.95 C ATOM 5833 CG LYS D 32 -10.440 27.445 37.025 1.00 63.02 C ATOM 5834 CD LYS D 32 -11.298 28.074 38.083 1.00 62.56 C ATOM 5835 CE LYS D 32 -11.762 29.440 37.625 1.00 60.74 C ATOM 5836 NZ LYS D 32 -12.555 30.153 38.648 1.00 60.04 N ATOM 5837 N VAL D 33 -6.074 27.680 37.412 1.00 60.97 N ATOM 5838 CA VAL D 33 -4.610 27.818 37.511 1.00 59.73 C ATOM 5839 C VAL D 33 -4.262 27.124 38.827 1.00 58.42 C ATOM 5840 O VAL D 33 -3.233 26.454 38.931 1.00 57.92 O ATOM 5841 CB VAL D 33 -4.117 29.294 37.532 1.00 60.23 C ATOM 5842 CG1 VAL D 33 -2.587 29.375 37.743 1.00 60.40 C ATOM 5843 CG2 VAL D 33 -4.490 30.000 36.240 1.00 58.67 C ATOM 5844 N GLY D 34 -5.171 27.261 39.792 1.00 57.16 N ATOM 5845 CA GLY D 34 -5.022 26.654 41.098 1.00 57.12 C ATOM 5846 C GLY D 34 -6.097 25.624 41.371 1.00 56.57 C ATOM 5847 O GLY D 34 -7.076 25.561 40.620 1.00 56.30 O ATOM 5848 N PRO D 35 -5.982 24.844 42.467 1.00 55.77 N ATOM 5849 CA PRO D 35 -6.968 23.821 42.804 1.00 55.25 C ATOM 5850 C PRO D 35 -8.335 24.317 43.219 1.00 54.98 C ATOM 5851 O PRO D 35 -8.512 25.492 43.560 1.00 54.06 O ATOM 5852 CB PRO D 35 -6.334 23.077 43.980 1.00 55.36 C ATOM 5853 CG PRO D 35 -4.978 23.539 44.038 1.00 56.08 C ATOM 5854 CD PRO D 35 -4.944 24.889 43.505 1.00 55.28 C ATOM 5855 N ASN D 36 -9.304 23.401 43.169 1.00 55.55 N ATOM 5856 CA ASN D 36 -10.654 23.703 43.618 1.00 55.10 C ATOM 5857 C ASN D 36 -10.496 23.710 45.127 1.00 54.81 C ATOM 5858 O ASN D 36 -9.944 22.770 45.718 1.00 54.54 O ATOM 5859 CB ASN D 36 -11.666 22.634 43.192 1.00 55.02 C ATOM 5860 CG ASN D 36 -13.021 22.799 43.881 1.00 54.48 C ATOM 5861 OD1 ASN D 36 -13.485 21.895 44.570 1.00 52.84 O ATOM 5862 ND2 ASN D 36 -13.627 23.970 43.739 1.00 54.08 N ATOM 5863 N LEU D 37 -10.917 24.813 45.724 1.00 54.77 N ATOM 5864 CA LEU D 37 -10.796 24.984 47.152 1.00 54.50 C ATOM 5865 C LEU D 37 -11.859 24.366 48.038 1.00 54.00 C ATOM 5866 O LEU D 37 -11.893 24.669 49.226 1.00 53.39 O ATOM 5867 CB LEU D 37 -10.596 26.461 47.506 1.00 55.50 C ATOM 5868 CG LEU D 37 -9.310 27.153 47.055 1.00 55.88 C ATOM 5869 CD1 LEU D 37 -9.314 28.564 47.596 1.00 57.56 C ATOM 5870 CD2 LEU D 37 -8.070 26.419 47.523 1.00 56.94 C ATOM 5871 N HIS D 38 -12.674 23.455 47.503 1.00 53.37 N ATOM 5872 CA HIS D 38 -13.706 22.837 48.331 1.00 53.74 C ATOM 5873 C HIS D 38 -13.178 21.755 49.261 1.00 53.11 C ATOM 5874 O HIS D 38 -12.464 20.836 48.844 1.00 53.08 O ATOM 5875 CB HIS D 38 -14.884 22.319 47.517 1.00 54.35 C ATOM 5876 CG HIS D 38 -16.153 22.223 48.307 1.00 55.55 C ATOM 5877 ND1 HIS D 38 -17.032 23.280 48.432 1.00 55.85 N ATOM 5878 CD2 HIS D 38 -16.690 21.203 49.012 1.00 56.85 C ATOM 5879 CE1 HIS D 38 -18.056 22.909 49.178 1.00 58.06 C ATOM 5880 NE2 HIS D 38 -17.874 21.653 49.543 1.00 57.65 N ATOM 5881 N GLY D 39 -13.557 21.898 50.529 1.00 52.59 N ATOM 5882 CA GLY D 39 -13.137 20.977 51.567 1.00 52.45 C ATOM 5883 C GLY D 39 -11.664 21.133 51.886 1.00 52.14 C ATOM 5884 O GLY D 39 -11.002 20.149 52.200 1.00 52.72 O ATOM 5885 N ILE D 40 -11.153 22.358 51.729 1.00 51.58 N ATOM 5886 CA ILE D 40 -9.749 22.673 51.987 1.00 50.85 C ATOM 5887 C ILE D 40 -9.435 22.635 53.476 1.00 51.10 C ATOM 5888 O ILE D 40 -8.386 22.112 53.873 1.00 50.49 O ATOM 5889 CB ILE D 40 -9.318 23.985 51.260 1.00 49.95 C ATOM 5890 CG1 ILE D 40 -8.670 23.613 49.931 1.00 49.75 C ATOM 5891 CG2 ILE D 40 -8.476 24.958 52.164 1.00 47.60 C ATOM 5892 CD1 ILE D 40 -7.227 23.231 50.021 1.00 50.35 C ATOM 5893 N PHE D 41 -10.346 23.171 54.290 1.00 51.77 N ATOM 5894 CA PHE D 41 -10.170 23.167 55.740 1.00 53.66 C ATOM 5895 C PHE D 41 -10.422 21.765 56.282 1.00 55.01 C ATOM 5896 O PHE D 41 -11.485 21.176 56.053 1.00 55.48 O ATOM 5897 CB PHE D 41 -11.075 24.191 56.434 1.00 53.40 C ATOM 5898 CG PHE D 41 -10.671 25.622 56.189 1.00 53.86 C ATOM 5899 CD1 PHE D 41 -9.455 26.134 56.694 1.00 53.21 C ATOM 5900 CD2 PHE D 41 -11.496 26.465 55.431 1.00 53.84 C ATOM 5901 CE1 PHE D 41 -9.071 27.478 56.437 1.00 54.48 C ATOM 5902 CE2 PHE D 41 -11.126 27.806 55.166 1.00 51.64 C ATOM 5903 CZ PHE D 41 -9.913 28.315 55.668 1.00 51.40 C ATOM 5904 N GLY D 42 -9.408 21.230 56.961 1.00 56.53 N ATOM 5905 CA GLY D 42 -9.472 19.889 57.528 1.00 57.89 C ATOM 5906 C GLY D 42 -8.709 18.878 56.685 1.00 58.85 C ATOM 5907 O GLY D 42 -8.521 17.727 57.093 1.00 58.71 O ATOM 5908 N ARG D 43 -8.266 19.321 55.508 1.00 60.31 N ATOM 5909 CA ARG D 43 -7.511 18.496 54.565 1.00 61.28 C ATOM 5910 C ARG D 43 -6.044 18.922 54.593 1.00 60.98 C ATOM 5911 O ARG D 43 -5.723 20.023 55.048 1.00 60.35 O ATOM 5912 CB ARG D 43 -8.087 18.669 53.155 1.00 61.92 C ATOM 5913 CG ARG D 43 -7.697 17.593 52.154 1.00 62.88 C ATOM 5914 CD ARG D 43 -8.411 17.786 50.824 1.00 62.45 C ATOM 5915 NE ARG D 43 -7.987 18.993 50.112 1.00 64.57 N ATOM 5916 CZ ARG D 43 -8.693 19.586 49.151 1.00 65.31 C ATOM 5917 NH1 ARG D 43 -9.872 19.098 48.784 1.00 67.52 N ATOM 5918 NH2 ARG D 43 -8.186 20.623 48.497 1.00 61.11 N ATOM 5919 N HIS D 44 -5.160 18.038 54.132 1.00 60.97 N ATOM 5920 CA HIS D 44 -3.729 18.327 54.094 1.00 61.29 C ATOM 5921 C HIS D 44 -3.326 19.001 52.784 1.00 61.34 C ATOM 5922 O HIS D 44 -4.021 18.855 51.768 1.00 61.67 O ATOM 5923 CB HIS D 44 -2.907 17.050 54.270 1.00 61.37 C ATOM 5924 CG HIS D 44 -2.721 16.619 55.688 1.00 62.06 C ATOM 5925 ND1 HIS D 44 -3.496 15.637 56.269 1.00 62.47 N ATOM 5926 CD2 HIS D 44 -1.748 16.908 56.591 1.00 62.88 C ATOM 5927 CE1 HIS D 44 -3.000 15.324 57.452 1.00 62.75 C ATOM 5928 NE2 HIS D 44 -1.936 16.083 57.669 1.00 62.83 N ATOM 5929 N SER D 45 -2.159 19.660 52.807 1.00 61.40 N ATOM 5930 CA SER D 45 -1.616 20.357 51.642 1.00 61.05 C ATOM 5931 C SER D 45 -1.187 19.469 50.503 1.00 60.64 C ATOM 5932 O SER D 45 -0.311 18.612 50.651 1.00 61.03 O ATOM 5933 CB SER D 45 -0.476 21.319 52.005 1.00 60.65 C ATOM 5934 OG SER D 45 0.644 20.670 52.551 1.00 61.54 O ATOM 5935 N GLY D 46 -1.812 19.704 49.358 1.00 59.91 N ATOM 5936 CA GLY D 46 -1.497 18.937 48.177 1.00 59.63 C ATOM 5937 C GLY D 46 -2.390 17.748 47.941 1.00 59.66 C ATOM 5938 O GLY D 46 -2.023 16.869 47.162 1.00 59.16 O ATOM 5939 N GLN D 47 -3.581 17.751 48.541 1.00 59.84 N ATOM 5940 CA GLN D 47 -4.498 16.623 48.393 1.00 59.43 C ATOM 5941 C GLN D 47 -5.654 16.665 47.399 1.00 59.47 C ATOM 5942 O GLN D 47 -6.216 15.601 47.118 1.00 59.28 O ATOM 5943 CB GLN D 47 -5.022 16.148 49.753 1.00 59.04 C ATOM 5944 CG GLN D 47 -3.967 15.736 50.770 1.00 59.19 C ATOM 5945 CD GLN D 47 -3.016 14.669 50.269 1.00 61.27 C ATOM 5946 OE1 GLN D 47 -1.843 14.942 50.021 1.00 60.41 O ATOM 5947 NE2 GLN D 47 -3.517 13.449 50.114 1.00 63.02 N ATOM 5948 N ALA D 48 -6.027 17.841 46.869 1.00 60.01 N ATOM 5949 CA ALA D 48 -7.133 17.919 45.885 1.00 59.98 C ATOM 5950 C ALA D 48 -6.775 17.057 44.680 1.00 59.80 C ATOM 5951 O ALA D 48 -5.642 17.094 44.189 1.00 59.56 O ATOM 5952 CB ALA D 48 -7.419 19.353 45.452 1.00 60.26 C ATOM 5953 N GLU D 49 -7.718 16.212 44.282 1.00 59.81 N ATOM 5954 CA GLU D 49 -7.499 15.275 43.188 1.00 59.33 C ATOM 5955 C GLU D 49 -7.635 15.806 41.772 1.00 59.05 C ATOM 5956 O GLU D 49 -8.451 16.686 41.499 1.00 58.98 O ATOM 5957 CB GLU D 49 -8.383 14.049 43.374 1.00 59.07 C ATOM 5958 CG GLU D 49 -9.860 14.368 43.516 1.00 59.13 C ATOM 5959 CD GLU D 49 -10.723 13.136 43.558 1.00 59.30 C ATOM 5960 OE1 GLU D 49 -10.187 12.008 43.426 1.00 57.58 O ATOM 5961 OE2 GLU D 49 -11.955 13.295 43.724 1.00 60.15 O ATOM 5962 N GLY D 50 -6.830 15.231 40.879 1.00 58.57 N ATOM 5963 CA GLY D 50 -6.832 15.611 39.478 1.00 57.77 C ATOM 5964 C GLY D 50 -6.123 16.921 39.199 1.00 57.10 C ATOM 5965 O GLY D 50 -6.430 17.591 38.213 1.00 56.98 O ATOM 5966 N TYR D 51 -5.204 17.297 40.087 1.00 56.55 N ATOM 5967 CA TYR D 51 -4.420 18.522 39.948 1.00 56.25 C ATOM 5968 C TYR D 51 -2.971 18.215 40.213 1.00 56.67 C ATOM 5969 O TYR D 51 -2.639 17.505 41.163 1.00 56.57 O ATOM 5970 CB TYR D 51 -4.835 19.589 40.963 1.00 55.66 C ATOM 5971 CG TYR D 51 -4.149 20.951 40.782 1.00 54.83 C ATOM 5972 CD1 TYR D 51 -4.438 21.763 39.666 1.00 51.80 C ATOM 5973 CD2 TYR D 51 -3.171 21.408 41.696 1.00 53.52 C ATOM 5974 CE1 TYR D 51 -3.761 22.987 39.457 1.00 51.65 C ATOM 5975 CE2 TYR D 51 -2.480 22.633 41.494 1.00 52.47 C ATOM 5976 CZ TYR D 51 -2.778 23.407 40.382 1.00 51.51 C ATOM 5977 OH TYR D 51 -2.032 24.545 40.209 1.00 54.04 O ATOM 5978 N SER D 52 -2.121 18.924 39.484 1.00 57.48 N ATOM 5979 CA SER D 52 -0.691 18.779 39.619 1.00 58.95 C ATOM 5980 C SER D 52 -0.125 19.881 40.498 1.00 59.17 C ATOM 5981 O SER D 52 -0.131 21.067 40.137 1.00 59.52 O ATOM 5982 CB SER D 52 -0.014 18.801 38.254 1.00 59.28 C ATOM 5983 OG SER D 52 1.374 18.554 38.393 1.00 61.60 O ATOM 5984 N TYR D 53 0.297 19.474 41.687 1.00 59.76 N ATOM 5985 CA TYR D 53 0.891 20.376 42.651 1.00 60.29 C ATOM 5986 C TYR D 53 2.392 20.239 42.516 1.00 60.79 C ATOM 5987 O TYR D 53 2.889 19.155 42.189 1.00 61.07 O ATOM 5988 CB TYR D 53 0.530 19.959 44.066 1.00 60.14 C ATOM 5989 CG TYR D 53 -0.905 20.132 44.452 1.00 59.98 C ATOM 5990 CD1 TYR D 53 -1.868 19.128 44.172 1.00 60.17 C ATOM 5991 CD2 TYR D 53 -1.302 21.262 45.182 1.00 58.50 C ATOM 5992 CE1 TYR D 53 -3.205 19.257 44.634 1.00 59.61 C ATOM 5993 CE2 TYR D 53 -2.608 21.397 45.646 1.00 59.30 C ATOM 5994 CZ TYR D 53 -3.554 20.399 45.375 1.00 59.95 C ATOM 5995 OH TYR D 53 -4.807 20.559 45.892 1.00 60.24 O ATOM 5996 N THR D 54 3.116 21.333 42.768 1.00 61.42 N ATOM 5997 CA THR D 54 4.588 21.316 42.737 1.00 62.09 C ATOM 5998 C THR D 54 4.939 20.442 43.950 1.00 61.82 C ATOM 5999 O THR D 54 4.199 20.481 44.953 1.00 61.68 O ATOM 6000 CB THR D 54 5.192 22.746 42.831 1.00 62.50 C ATOM 6001 OG1 THR D 54 6.592 22.701 42.537 1.00 64.22 O ATOM 6002 CG2 THR D 54 5.003 23.371 44.209 1.00 61.39 C ATOM 6003 N ASP D 55 6.016 19.651 43.880 1.00 62.02 N ATOM 6004 CA ASP D 55 6.369 18.759 44.998 1.00 62.42 C ATOM 6005 C ASP D 55 6.473 19.452 46.336 1.00 62.33 C ATOM 6006 O ASP D 55 6.156 18.871 47.359 1.00 61.85 O ATOM 6007 CB ASP D 55 7.621 17.942 44.708 1.00 62.50 C ATOM 6008 CG ASP D 55 7.338 16.454 44.598 1.00 63.93 C ATOM 6009 OD1 ASP D 55 8.289 15.706 44.285 1.00 65.21 O ATOM 6010 OD2 ASP D 55 6.179 16.027 44.801 1.00 64.84 O ATOM 6011 N ALA D 56 6.758 20.747 46.276 1.00 62.48 N ATOM 6012 CA ALA D 56 6.875 21.585 47.453 1.00 62.62 C ATOM 6013 C ALA D 56 5.525 21.750 48.212 1.00 62.51 C ATOM 6014 O ALA D 56 5.532 21.788 49.440 1.00 62.67 O ATOM 6015 CB ALA D 56 7.474 22.913 47.059 1.00 62.02 C ATOM 6016 N ASN D 57 4.389 21.757 47.494 1.00 62.30 N ATOM 6017 CA ASN D 57 3.041 21.896 48.085 1.00 62.54 C ATOM 6018 C ASN D 57 2.592 20.602 48.772 1.00 62.99 C ATOM 6019 O ASN D 57 1.933 20.634 49.818 1.00 63.26 O ATOM 6020 CB ASN D 57 2.024 22.341 47.004 1.00 62.43 C ATOM 6021 CG ASN D 57 0.746 22.972 47.591 1.00 62.48 C ATOM 6022 OD1 ASN D 57 0.532 24.185 47.499 1.00 66.56 O ATOM 6023 ND2 ASN D 57 -0.127 22.135 48.143 1.00 59.50 N ATOM 6024 N ILE D 58 3.036 19.481 48.209 1.00 62.58 N ATOM 6025 CA ILE D 58 2.738 18.147 48.720 1.00 62.62 C ATOM 6026 C ILE D 58 3.664 17.808 49.909 1.00 63.08 C ATOM 6027 O ILE D 58 3.189 17.363 50.956 1.00 63.13 O ATOM 6028 CB ILE D 58 2.897 17.056 47.602 1.00 62.77 C ATOM 6029 CG1 ILE D 58 2.039 17.416 46.386 1.00 62.00 C ATOM 6030 CG2 ILE D 58 2.435 15.687 48.110 1.00 61.61 C ATOM 6031 CD1 ILE D 58 2.257 16.570 45.132 1.00 61.73 C ATOM 6032 N LYS D 59 4.960 18.109 49.767 1.00 63.06 N ATOM 6033 CA LYS D 59 5.989 17.848 50.797 1.00 63.09 C ATOM 6034 C LYS D 59 5.844 18.646 52.085 1.00 62.99 C ATOM 6035 O LYS D 59 6.489 18.339 53.095 1.00 63.21 O ATOM 6036 CB LYS D 59 7.388 18.144 50.268 1.00 63.06 C ATOM 6037 CG LYS D 59 7.879 17.251 49.180 1.00 61.91 C ATOM 6038 CD LYS D 59 9.311 17.601 48.942 1.00 59.67 C ATOM 6039 CE LYS D 59 9.885 16.874 47.780 1.00 58.35 C ATOM 6040 NZ LYS D 59 11.309 16.602 48.102 1.00 57.50 N ATOM 6041 N LYS D 60 5.034 19.695 52.027 1.00 62.53 N ATOM 6042 CA LYS D 60 4.796 20.550 53.174 1.00 62.46 C ATOM 6043 C LYS D 60 3.867 19.911 54.176 1.00 62.21 C ATOM 6044 O LYS D 60 4.067 20.034 55.391 1.00 61.82 O ATOM 6045 CB LYS D 60 4.251 21.899 52.718 1.00 62.38 C ATOM 6046 CG LYS D 60 5.314 22.940 52.711 1.00 61.80 C ATOM 6047 CD LYS D 60 5.640 23.500 54.097 1.00 62.49 C ATOM 6048 CE LYS D 60 4.682 24.618 54.546 1.00 61.70 C ATOM 6049 NZ LYS D 60 3.275 24.202 54.775 1.00 61.93 N ATOM 6050 N ASN D 61 2.891 19.200 53.614 1.00 62.06 N ATOM 6051 CA ASN D 61 1.855 18.451 54.295 1.00 62.22 C ATOM 6052 C ASN D 61 1.409 18.983 55.657 1.00 62.41 C ATOM 6053 O ASN D 61 1.855 18.510 56.712 1.00 62.67 O ATOM 6054 CB ASN D 61 2.235 16.970 54.344 1.00 62.30 C ATOM 6055 CG ASN D 61 1.025 16.069 54.286 1.00 61.81 C ATOM 6056 OD1 ASN D 61 0.700 15.398 55.257 1.00 61.78 O ATOM 6057 ND2 ASN D 61 0.327 16.076 53.150 1.00 61.66 N ATOM 6058 N VAL D 62 0.672 20.090 55.597 1.00 62.67 N ATOM 6059 CA VAL D 62 0.117 20.742 56.778 1.00 62.91 C ATOM 6060 C VAL D 62 -1.405 20.681 56.669 1.00 62.96 C ATOM 6061 O VAL D 62 -1.952 20.780 55.562 1.00 62.61 O ATOM 6062 CB VAL D 62 0.576 22.252 56.923 1.00 63.47 C ATOM 6063 CG1 VAL D 62 2.057 22.346 57.260 1.00 63.90 C ATOM 6064 CG2 VAL D 62 0.262 23.075 55.665 1.00 60.88 C ATOM 6065 N LEU D 63 -2.076 20.454 57.802 1.00 62.60 N ATOM 6066 CA LEU D 63 -3.542 20.435 57.843 1.00 62.73 C ATOM 6067 C LEU D 63 -3.951 21.877 57.739 1.00 63.04 C ATOM 6068 O LEU D 63 -3.429 22.721 58.468 1.00 63.15 O ATOM 6069 CB LEU D 63 -4.075 19.901 59.165 1.00 62.61 C ATOM 6070 CG LEU D 63 -4.406 18.409 59.182 1.00 62.02 C ATOM 6071 CD1 LEU D 63 -3.753 17.801 60.402 1.00 62.81 C ATOM 6072 CD2 LEU D 63 -5.915 18.163 59.159 1.00 61.09 C ATOM 6073 N TRP D 64 -4.858 22.176 56.822 1.00 63.80 N ATOM 6074 CA TRP D 64 -5.277 23.550 56.667 1.00 64.43 C ATOM 6075 C TRP D 64 -6.332 23.961 57.662 1.00 64.70 C ATOM 6076 O TRP D 64 -7.480 23.514 57.609 1.00 65.23 O ATOM 6077 CB TRP D 64 -5.755 23.840 55.258 1.00 64.41 C ATOM 6078 CG TRP D 64 -4.748 23.580 54.199 1.00 65.52 C ATOM 6079 CD1 TRP D 64 -4.788 22.567 53.285 1.00 65.95 C ATOM 6080 CD2 TRP D 64 -3.644 24.424 53.818 1.00 67.68 C ATOM 6081 NE1 TRP D 64 -3.815 22.745 52.334 1.00 67.09 N ATOM 6082 CE2 TRP D 64 -3.112 23.883 52.621 1.00 67.93 C ATOM 6083 CE3 TRP D 64 -3.088 25.612 54.339 1.00 67.48 C ATOM 6084 CZ2 TRP D 64 -2.012 24.465 51.943 1.00 65.53 C ATOM 6085 CZ3 TRP D 64 -1.985 26.201 53.660 1.00 66.27 C ATOM 6086 CH2 TRP D 64 -1.480 25.629 52.459 1.00 64.30 C ATOM 6087 N ASP D 65 -5.864 24.681 58.671 1.00 64.51 N ATOM 6088 CA ASP D 65 -6.733 25.234 59.688 1.00 63.38 C ATOM 6089 C ASP D 65 -6.579 26.734 59.531 1.00 63.12 C ATOM 6090 O ASP D 65 -5.540 27.208 59.068 1.00 62.89 O ATOM 6091 CB ASP D 65 -6.384 24.744 61.114 1.00 62.95 C ATOM 6092 CG ASP D 65 -4.934 25.016 61.526 1.00 61.83 C ATOM 6093 OD1 ASP D 65 -4.513 26.189 61.559 1.00 60.22 O ATOM 6094 OD2 ASP D 65 -4.227 24.048 61.867 1.00 62.84 O ATOM 6095 N GLU D 66 -7.617 27.461 59.922 1.00 62.36 N ATOM 6096 CA GLU D 66 -7.701 28.924 59.864 1.00 61.54 C ATOM 6097 C GLU D 66 -6.470 29.749 60.289 1.00 60.48 C ATOM 6098 O GLU D 66 -6.315 30.904 59.879 1.00 59.31 O ATOM 6099 CB GLU D 66 -8.918 29.346 60.681 1.00 61.74 C ATOM 6100 CG GLU D 66 -8.978 28.707 62.075 1.00 62.47 C ATOM 6101 CD GLU D 66 -10.340 28.139 62.401 1.00 63.15 C ATOM 6102 OE1 GLU D 66 -11.181 28.883 62.948 1.00 65.16 O ATOM 6103 OE2 GLU D 66 -10.566 26.943 62.116 1.00 62.49 O ATOM 6104 N ASN D 67 -5.587 29.119 61.065 1.00 59.76 N ATOM 6105 CA ASN D 67 -4.372 29.742 61.585 1.00 59.33 C ATOM 6106 C ASN D 67 -3.120 29.615 60.721 1.00 59.28 C ATOM 6107 O ASN D 67 -2.441 30.620 60.486 1.00 58.98 O ATOM 6108 CB ASN D 67 -4.113 29.255 63.011 1.00 59.61 C ATOM 6109 CG ASN D 67 -5.201 29.698 63.975 1.00 59.12 C ATOM 6110 OD1 ASN D 67 -5.359 30.887 64.241 1.00 59.37 O ATOM 6111 ND2 ASN D 67 -5.982 28.746 64.470 1.00 57.08 N ATOM 6112 N ASN D 68 -2.799 28.402 60.261 1.00 58.78 N ATOM 6113 CA ASN D 68 -1.622 28.209 59.401 1.00 57.92 C ATOM 6114 C ASN D 68 -1.896 28.706 57.980 1.00 57.16 C ATOM 6115 O ASN D 68 -0.983 28.998 57.196 1.00 56.59 O ATOM 6116 CB ASN D 68 -1.097 26.756 59.429 1.00 57.94 C ATOM 6117 CG ASN D 68 -2.128 25.701 59.022 1.00 57.73 C ATOM 6118 OD1 ASN D 68 -3.157 25.981 58.410 1.00 56.52 O ATOM 6119 ND2 ASN D 68 -1.817 24.455 59.357 1.00 56.44 N ATOM 6120 N MET D 69 -3.193 28.859 57.722 1.00 56.10 N ATOM 6121 CA MET D 69 -3.764 29.343 56.471 1.00 54.91 C ATOM 6122 C MET D 69 -3.540 30.863 56.369 1.00 54.50 C ATOM 6123 O MET D 69 -3.290 31.386 55.280 1.00 53.32 O ATOM 6124 CB MET D 69 -5.247 28.989 56.471 1.00 55.51 C ATOM 6125 CG MET D 69 -6.136 29.660 55.448 1.00 55.00 C ATOM 6126 SD MET D 69 -6.448 29.192 53.713 1.00 57.90 S ATOM 6127 CE MET D 69 -5.633 27.769 53.465 1.00 59.21 C ATOM 6128 N SER D 70 -3.635 31.553 57.511 1.00 54.30 N ATOM 6129 CA SER D 70 -3.445 33.012 57.627 1.00 53.07 C ATOM 6130 C SER D 70 -1.983 33.401 57.423 1.00 52.82 C ATOM 6131 O SER D 70 -1.702 34.455 56.861 1.00 51.89 O ATOM 6132 CB SER D 70 -3.925 33.491 59.006 1.00 53.16 C ATOM 6133 OG SER D 70 -3.595 34.844 59.258 1.00 52.97 O ATOM 6134 N GLU D 71 -1.076 32.526 57.865 1.00 53.41 N ATOM 6135 CA GLU D 71 0.371 32.706 57.740 1.00 53.27 C ATOM 6136 C GLU D 71 0.803 32.520 56.280 1.00 52.52 C ATOM 6137 O GLU D 71 1.708 33.209 55.791 1.00 52.48 O ATOM 6138 CB GLU D 71 1.092 31.710 58.668 1.00 52.92 C ATOM 6139 CG GLU D 71 2.625 31.747 58.622 1.00 53.75 C ATOM 6140 CD GLU D 71 3.263 30.944 59.738 1.00 55.30 C ATOM 6141 OE1 GLU D 71 3.548 31.538 60.798 1.00 58.68 O ATOM 6142 OE2 GLU D 71 3.510 29.731 59.559 1.00 57.62 O ATOM 6143 N TYR D 72 0.048 31.669 55.587 1.00 52.12 N ATOM 6144 CA TYR D 72 0.232 31.345 54.182 1.00 51.39 C ATOM 6145 C TYR D 72 -0.163 32.521 53.289 1.00 51.59 C ATOM 6146 O TYR D 72 0.602 32.933 52.426 1.00 51.42 O ATOM 6147 CB TYR D 72 -0.613 30.114 53.825 1.00 50.24 C ATOM 6148 CG TYR D 72 -0.502 29.623 52.399 1.00 48.57 C ATOM 6149 CD1 TYR D 72 -1.656 29.346 51.646 1.00 46.28 C ATOM 6150 CD2 TYR D 72 0.752 29.443 51.784 1.00 47.24 C ATOM 6151 CE1 TYR D 72 -1.553 28.883 50.297 1.00 44.93 C ATOM 6152 CE2 TYR D 72 0.858 29.001 50.471 1.00 43.07 C ATOM 6153 CZ TYR D 72 -0.278 28.723 49.725 1.00 44.32 C ATOM 6154 OH TYR D 72 -0.092 28.290 48.433 1.00 43.60 O ATOM 6155 N LEU D 73 -1.367 33.044 53.505 1.00 52.36 N ATOM 6156 CA LEU D 73 -1.894 34.174 52.742 1.00 52.93 C ATOM 6157 C LEU D 73 -1.090 35.460 52.854 1.00 52.98 C ATOM 6158 O LEU D 73 -1.111 36.274 51.939 1.00 52.89 O ATOM 6159 CB LEU D 73 -3.333 34.462 53.148 1.00 53.24 C ATOM 6160 CG LEU D 73 -4.532 33.738 52.525 1.00 53.39 C ATOM 6161 CD1 LEU D 73 -4.194 32.676 51.484 1.00 55.99 C ATOM 6162 CD2 LEU D 73 -5.283 33.145 53.647 1.00 58.45 C ATOM 6163 N THR D 74 -0.358 35.611 53.959 1.00 52.89 N ATOM 6164 CA THR D 74 0.486 36.782 54.217 1.00 52.44 C ATOM 6165 C THR D 74 1.655 36.818 53.223 1.00 52.97 C ATOM 6166 O THR D 74 1.981 37.881 52.689 1.00 52.23 O ATOM 6167 CB THR D 74 1.012 36.778 55.706 1.00 51.90 C ATOM 6168 OG1 THR D 74 -0.101 36.866 56.604 1.00 48.14 O ATOM 6169 CG2 THR D 74 1.967 37.955 55.999 1.00 51.86 C ATOM 6170 N ASN D 75 2.206 35.639 52.926 1.00 53.59 N ATOM 6171 CA ASN D 75 3.341 35.483 52.012 1.00 54.12 C ATOM 6172 C ASN D 75 3.430 34.007 51.569 1.00 54.54 C ATOM 6173 O ASN D 75 4.118 33.206 52.223 1.00 55.35 O ATOM 6174 CB ASN D 75 4.641 35.894 52.735 1.00 54.99 C ATOM 6175 CG ASN D 75 5.768 36.260 51.783 1.00 56.53 C ATOM 6176 OD1 ASN D 75 6.103 35.514 50.861 1.00 55.47 O ATOM 6177 ND2 ASN D 75 6.382 37.410 52.029 1.00 57.53 N ATOM 6178 N PRO D 76 2.726 33.625 50.473 1.00 54.13 N ATOM 6179 CA PRO D 76 2.736 32.252 49.960 1.00 54.78 C ATOM 6180 C PRO D 76 4.082 31.627 49.620 1.00 55.06 C ATOM 6181 O PRO D 76 4.238 30.424 49.769 1.00 54.16 O ATOM 6182 CB PRO D 76 1.875 32.352 48.715 1.00 54.13 C ATOM 6183 CG PRO D 76 0.868 33.316 49.114 1.00 52.02 C ATOM 6184 CD PRO D 76 1.721 34.408 49.733 1.00 53.24 C ATOM 6185 N LYS D 77 5.059 32.434 49.213 1.00 55.77 N ATOM 6186 CA LYS D 77 6.348 31.865 48.826 1.00 56.15 C ATOM 6187 C LYS D 77 7.394 31.500 49.860 1.00 56.04 C ATOM 6188 O LYS D 77 8.425 30.904 49.449 1.00 55.61 O ATOM 6189 CB LYS D 77 7.020 32.578 47.657 1.00 56.63 C ATOM 6190 CG LYS D 77 6.244 33.707 47.029 1.00 57.16 C ATOM 6191 CD LYS D 77 6.737 35.025 47.576 1.00 56.96 C ATOM 6192 CE LYS D 77 8.122 35.332 47.057 1.00 58.68 C ATOM 6193 NZ LYS D 77 8.037 35.314 45.574 1.00 58.95 N ATOM 6194 N LYS D 78 7.317 32.117 51.059 1.00 56.30 N ATOM 6195 CA LYS D 78 8.221 31.638 52.125 1.00 57.16 C ATOM 6196 C LYS D 78 7.572 30.526 52.957 1.00 57.42 C ATOM 6197 O LYS D 78 8.133 29.410 52.962 1.00 57.78 O ATOM 6198 CB LYS D 78 9.173 32.669 52.820 1.00 57.14 C ATOM 6199 CG LYS D 78 10.671 32.039 52.608 1.00 56.98 C ATOM 6200 CD LYS D 78 11.458 31.224 53.717 1.00 56.55 C ATOM 6201 CE LYS D 78 12.670 30.469 53.077 1.00 57.24 C ATOM 6202 NZ LYS D 78 13.741 30.091 54.054 1.00 57.62 N ATOM 6203 N TYR D 79 6.273 30.679 53.266 1.00 56.55 N ATOM 6204 CA TYR D 79 5.535 29.603 54.000 1.00 55.75 C ATOM 6205 C TYR D 79 5.807 28.282 53.266 1.00 55.23 C ATOM 6206 O TYR D 79 6.192 27.298 53.892 1.00 55.08 O ATOM 6207 CB TYR D 79 3.998 29.826 54.043 1.00 55.57 C ATOM 6208 CG TYR D 79 3.301 28.904 55.056 1.00 55.81 C ATOM 6209 CD1 TYR D 79 2.176 28.110 54.709 1.00 55.15 C ATOM 6210 CD2 TYR D 79 3.841 28.743 56.348 1.00 57.50 C ATOM 6211 CE1 TYR D 79 1.614 27.183 55.631 1.00 55.34 C ATOM 6212 CE2 TYR D 79 3.311 27.827 57.249 1.00 56.89 C ATOM 6213 CZ TYR D 79 2.195 27.057 56.894 1.00 56.03 C ATOM 6214 OH TYR D 79 1.650 26.215 57.826 1.00 54.82 O ATOM 6215 N ILE D 80 5.584 28.286 51.954 1.00 54.87 N ATOM 6216 CA ILE D 80 5.902 27.100 51.164 1.00 54.78 C ATOM 6217 C ILE D 80 6.837 27.589 50.023 1.00 54.32 C ATOM 6218 O ILE D 80 6.356 28.102 48.994 1.00 53.25 O ATOM 6219 CB ILE D 80 4.567 26.301 50.732 1.00 54.04 C ATOM 6220 CG1 ILE D 80 4.842 25.008 49.971 1.00 56.30 C ATOM 6221 CG2 ILE D 80 3.527 27.184 50.100 1.00 56.11 C ATOM 6222 CD1 ILE D 80 5.311 25.121 48.569 1.00 55.72 C ATOM 6223 N PRO D 81 8.187 27.458 50.200 1.00 54.90 N ATOM 6224 CA PRO D 81 9.096 27.911 49.135 1.00 55.38 C ATOM 6225 C PRO D 81 9.025 26.967 47.963 1.00 55.71 C ATOM 6226 O PRO D 81 8.875 25.756 48.147 1.00 56.85 O ATOM 6227 CB PRO D 81 10.481 27.873 49.791 1.00 55.64 C ATOM 6228 CG PRO D 81 10.221 27.778 51.262 1.00 55.45 C ATOM 6229 CD PRO D 81 8.976 26.913 51.320 1.00 55.04 C ATOM 6230 N GLY D 82 9.073 27.530 46.764 1.00 55.68 N ATOM 6231 CA GLY D 82 8.995 26.720 45.569 1.00 55.41 C ATOM 6232 C GLY D 82 7.572 26.586 45.052 1.00 55.07 C ATOM 6233 O GLY D 82 7.375 25.968 44.002 1.00 55.18 O ATOM 6234 N THR D 83 6.586 27.151 45.768 1.00 54.86 N ATOM 6235 CA THR D 83 5.180 27.111 45.330 1.00 53.96 C ATOM 6236 C THR D 83 5.034 27.934 44.073 1.00 53.84 C ATOM 6237 O THR D 83 5.729 28.953 43.895 1.00 53.96 O ATOM 6238 CB THR D 83 4.159 27.632 46.393 1.00 54.36 C ATOM 6239 OG1 THR D 83 2.827 27.276 46.001 1.00 53.03 O ATOM 6240 CG2 THR D 83 4.248 29.155 46.632 1.00 50.21 C ATOM 6241 N LYS D 84 4.151 27.483 43.190 1.00 52.30 N ATOM 6242 CA LYS D 84 3.978 28.211 41.943 1.00 51.69 C ATOM 6243 C LYS D 84 2.762 29.147 41.966 1.00 51.24 C ATOM 6244 O LYS D 84 2.451 29.827 40.972 1.00 50.24 O ATOM 6245 CB LYS D 84 4.093 27.279 40.729 1.00 51.84 C ATOM 6246 CG LYS D 84 2.869 26.956 39.904 1.00 53.07 C ATOM 6247 CD LYS D 84 2.261 25.620 40.244 1.00 52.17 C ATOM 6248 CE LYS D 84 1.274 25.231 39.156 1.00 55.29 C ATOM 6249 NZ LYS D 84 0.665 23.899 39.411 1.00 53.27 N ATOM 6250 N MET D 85 2.155 29.241 43.165 1.00 50.36 N ATOM 6251 CA MET D 85 1.010 30.123 43.480 1.00 48.32 C ATOM 6252 C MET D 85 1.589 31.518 43.400 1.00 50.24 C ATOM 6253 O MET D 85 2.285 31.993 44.296 1.00 50.56 O ATOM 6254 CB MET D 85 0.473 29.928 44.888 1.00 48.05 C ATOM 6255 CG MET D 85 -0.477 31.034 45.376 1.00 44.11 C ATOM 6256 SD MET D 85 -1.998 30.593 46.152 1.00 46.27 S ATOM 6257 CE MET D 85 -2.218 31.929 47.268 1.00 42.04 C ATOM 6258 N ALA D 86 1.349 32.214 42.305 1.00 50.00 N ATOM 6259 CA ALA D 86 1.854 33.626 42.057 1.00 49.30 C ATOM 6260 C ALA D 86 0.901 34.681 42.658 1.00 49.62 C ATOM 6261 O ALA D 86 0.141 35.322 41.987 1.00 50.82 O ATOM 6262 CB ALA D 86 2.145 33.840 40.560 1.00 48.57 C ATOM 6263 N PHE D 87 1.013 34.889 43.935 1.00 49.84 N ATOM 6264 CA PHE D 87 0.148 35.827 44.670 1.00 49.27 C ATOM 6265 C PHE D 87 1.101 36.608 45.527 1.00 52.08 C ATOM 6266 O PHE D 87 2.078 36.040 45.935 1.00 52.55 O ATOM 6267 CB PHE D 87 -0.830 35.013 45.496 1.00 45.77 C ATOM 6268 CG PHE D 87 -1.800 35.834 46.286 1.00 43.10 C ATOM 6269 CD1 PHE D 87 -2.886 36.455 45.670 1.00 45.73 C ATOM 6270 CD2 PHE D 87 -1.653 35.922 47.676 1.00 39.82 C ATOM 6271 CE1 PHE D 87 -3.832 37.174 46.416 1.00 46.11 C ATOM 6272 CE2 PHE D 87 -2.575 36.629 48.447 1.00 40.23 C ATOM 6273 CZ PHE D 87 -3.672 37.271 47.821 1.00 40.18 C ATOM 6274 N GLY D 88 0.856 37.913 45.742 1.00 53.56 N ATOM 6275 CA GLY D 88 1.759 38.744 46.541 1.00 57.31 C ATOM 6276 C GLY D 88 1.637 38.643 48.051 1.00 59.69 C ATOM 6277 O GLY D 88 2.649 38.697 48.762 1.00 61.62 O ATOM 6278 N GLY D 89 0.407 38.525 48.547 1.00 60.17 N ATOM 6279 CA GLY D 89 0.179 38.420 49.979 1.00 58.95 C ATOM 6280 C GLY D 89 -0.822 39.428 50.505 1.00 59.04 C ATOM 6281 O GLY D 89 -0.834 40.575 50.054 1.00 59.11 O ATOM 6282 N LEU D 90 -1.725 38.979 51.379 1.00 58.08 N ATOM 6283 CA LEU D 90 -2.718 39.861 51.991 1.00 56.65 C ATOM 6284 C LEU D 90 -2.007 40.299 53.264 1.00 56.00 C ATOM 6285 O LEU D 90 -1.881 39.520 54.217 1.00 56.27 O ATOM 6286 CB LEU D 90 -4.000 39.103 52.326 1.00 55.84 C ATOM 6287 CG LEU D 90 -4.923 38.510 51.259 1.00 53.89 C ATOM 6288 CD1 LEU D 90 -5.749 37.384 51.826 1.00 52.05 C ATOM 6289 CD2 LEU D 90 -5.835 39.567 50.706 1.00 51.69 C ATOM 6290 N LYS D 91 -1.460 41.515 53.237 1.00 54.52 N ATOM 6291 CA LYS D 91 -0.704 42.029 54.378 1.00 53.01 C ATOM 6292 C LYS D 91 -1.489 42.789 55.442 1.00 53.59 C ATOM 6293 O LYS D 91 -0.904 43.473 56.281 1.00 53.48 O ATOM 6294 CB LYS D 91 0.540 42.771 53.890 1.00 52.25 C ATOM 6295 CG LYS D 91 1.557 41.765 53.353 1.00 47.08 C ATOM 6296 CD LYS D 91 2.360 42.249 52.184 1.00 41.52 C ATOM 6297 CE LYS D 91 2.910 41.079 51.366 1.00 35.43 C ATOM 6298 NZ LYS D 91 3.778 40.105 52.106 1.00 31.86 N ATOM 6299 N LYS D 92 -2.817 42.651 55.404 1.00 53.64 N ATOM 6300 CA LYS D 92 -3.714 43.287 56.380 1.00 53.73 C ATOM 6301 C LYS D 92 -4.561 42.219 57.068 1.00 53.35 C ATOM 6302 O LYS D 92 -5.194 41.385 56.406 1.00 53.18 O ATOM 6303 CB LYS D 92 -4.595 44.326 55.700 1.00 53.49 C ATOM 6304 CG LYS D 92 -3.921 45.671 55.523 1.00 54.88 C ATOM 6305 CD LYS D 92 -4.670 46.517 54.528 1.00 58.44 C ATOM 6306 CE LYS D 92 -4.070 47.900 54.449 1.00 59.17 C ATOM 6307 NZ LYS D 92 -4.799 48.721 53.452 1.00 58.36 N ATOM 6308 N GLU D 93 -4.556 42.267 58.402 1.00 53.66 N ATOM 6309 CA GLU D 93 -5.258 41.315 59.270 1.00 53.72 C ATOM 6310 C GLU D 93 -6.755 41.191 59.055 1.00 52.92 C ATOM 6311 O GLU D 93 -7.282 40.077 59.085 1.00 53.78 O ATOM 6312 CB GLU D 93 -4.958 41.594 60.747 1.00 53.75 C ATOM 6313 CG GLU D 93 -4.970 40.348 61.637 1.00 53.84 C ATOM 6314 CD GLU D 93 -4.731 40.684 63.089 1.00 55.73 C ATOM 6315 OE1 GLU D 93 -5.718 40.754 63.851 1.00 58.35 O ATOM 6316 OE2 GLU D 93 -3.558 40.895 63.465 1.00 58.76 O ATOM 6317 N LYS D 94 -7.426 42.322 58.827 1.00 51.65 N ATOM 6318 CA LYS D 94 -8.867 42.341 58.579 1.00 51.12 C ATOM 6319 C LYS D 94 -9.154 41.562 57.311 1.00 51.84 C ATOM 6320 O LYS D 94 -9.993 40.674 57.326 1.00 52.25 O ATOM 6321 CB LYS D 94 -9.387 43.760 58.367 1.00 51.23 C ATOM 6322 CG LYS D 94 -9.016 44.747 59.424 1.00 50.65 C ATOM 6323 CD LYS D 94 -9.478 46.133 59.015 1.00 49.99 C ATOM 6324 CE LYS D 94 -8.828 47.183 59.885 1.00 51.87 C ATOM 6325 NZ LYS D 94 -9.045 46.909 61.335 1.00 52.19 N ATOM 6326 N ASP D 95 -8.376 41.851 56.259 1.00 51.26 N ATOM 6327 CA ASP D 95 -8.499 41.221 54.945 1.00 49.81 C ATOM 6328 C ASP D 95 -8.428 39.707 54.982 1.00 49.19 C ATOM 6329 O ASP D 95 -9.279 39.056 54.392 1.00 48.49 O ATOM 6330 CB ASP D 95 -7.461 41.769 53.956 1.00 49.36 C ATOM 6331 CG ASP D 95 -7.670 43.240 53.630 1.00 50.16 C ATOM 6332 OD1 ASP D 95 -8.820 43.729 53.686 1.00 53.77 O ATOM 6333 OD2 ASP D 95 -6.671 43.909 53.298 1.00 52.13 O ATOM 6334 N ARG D 96 -7.466 39.154 55.727 1.00 49.32 N ATOM 6335 CA ARG D 96 -7.350 37.698 55.829 1.00 49.54 C ATOM 6336 C ARG D 96 -8.403 37.128 56.747 1.00 49.03 C ATOM 6337 O ARG D 96 -8.863 36.029 56.505 1.00 49.62 O ATOM 6338 CB ARG D 96 -5.994 37.233 56.317 1.00 49.16 C ATOM 6339 CG ARG D 96 -4.833 37.673 55.480 1.00 49.79 C ATOM 6340 CD ARG D 96 -3.520 37.123 56.011 1.00 48.53 C ATOM 6341 NE ARG D 96 -2.733 38.054 56.829 1.00 50.10 N ATOM 6342 CZ ARG D 96 -3.063 38.507 58.041 1.00 51.34 C ATOM 6343 NH1 ARG D 96 -2.249 39.338 58.670 1.00 50.35 N ATOM 6344 NH2 ARG D 96 -4.219 38.181 58.614 1.00 51.96 N ATOM 6345 N ASN D 97 -8.770 37.853 57.807 1.00 48.10 N ATOM 6346 CA ASN D 97 -9.815 37.382 58.717 1.00 47.91 C ATOM 6347 C ASN D 97 -11.156 37.408 57.979 1.00 48.18 C ATOM 6348 O ASN D 97 -11.853 36.398 57.959 1.00 48.30 O ATOM 6349 CB ASN D 97 -9.857 38.200 60.020 1.00 47.05 C ATOM 6350 CG ASN D 97 -8.630 37.962 60.913 1.00 44.85 C ATOM 6351 OD1 ASN D 97 -7.950 36.938 60.808 1.00 39.87 O ATOM 6352 ND2 ASN D 97 -8.346 38.921 61.793 1.00 42.42 N ATOM 6353 N ASP D 98 -11.407 38.493 57.232 1.00 48.35 N ATOM 6354 CA ASP D 98 -12.625 38.658 56.426 1.00 48.26 C ATOM 6355 C ASP D 98 -12.657 37.582 55.324 1.00 48.77 C ATOM 6356 O ASP D 98 -13.723 37.032 55.038 1.00 47.76 O ATOM 6357 CB ASP D 98 -12.684 40.053 55.761 1.00 47.70 C ATOM 6358 CG ASP D 98 -12.881 41.211 56.761 1.00 45.87 C ATOM 6359 OD1 ASP D 98 -12.674 42.380 56.361 1.00 39.40 O ATOM 6360 OD2 ASP D 98 -13.221 40.977 57.939 1.00 46.00 O ATOM 6361 N LEU D 99 -11.480 37.246 54.776 1.00 50.23 N ATOM 6362 CA LEU D 99 -11.334 36.241 53.717 1.00 51.41 C ATOM 6363 C LEU D 99 -11.490 34.815 54.228 1.00 52.18 C ATOM 6364 O LEU D 99 -12.278 34.065 53.651 1.00 52.33 O ATOM 6365 CB LEU D 99 -10.001 36.417 52.959 1.00 51.01 C ATOM 6366 CG LEU D 99 -9.697 35.820 51.569 1.00 51.10 C ATOM 6367 CD1 LEU D 99 -9.455 34.324 51.583 1.00 53.06 C ATOM 6368 CD2 LEU D 99 -10.824 36.157 50.660 1.00 52.40 C ATOM 6369 N ILE D 100 -10.803 34.474 55.328 1.00 52.70 N ATOM 6370 CA ILE D 100 -10.885 33.134 55.930 1.00 52.68 C ATOM 6371 C ILE D 100 -12.320 32.845 56.346 1.00 53.68 C ATOM 6372 O ILE D 100 -12.826 31.770 56.064 1.00 53.84 O ATOM 6373 CB ILE D 100 -9.941 32.938 57.182 1.00 53.06 C ATOM 6374 CG1 ILE D 100 -8.472 33.171 56.835 1.00 51.19 C ATOM 6375 CG2 ILE D 100 -10.047 31.526 57.750 1.00 52.72 C ATOM 6376 CD1 ILE D 100 -8.058 32.617 55.515 1.00 55.37 C ATOM 6377 N THR D 101 -12.986 33.852 56.919 1.00 54.75 N ATOM 6378 CA THR D 101 -14.385 33.755 57.369 1.00 54.86 C ATOM 6379 C THR D 101 -15.325 33.376 56.225 1.00 55.14 C ATOM 6380 O THR D 101 -16.238 32.551 56.401 1.00 55.01 O ATOM 6381 CB THR D 101 -14.867 35.086 58.025 1.00 54.70 C ATOM 6382 OG1 THR D 101 -14.064 35.347 59.181 1.00 53.91 O ATOM 6383 CG2 THR D 101 -16.331 35.008 58.450 1.00 56.67 C ATOM 6384 N TYR D 102 -15.086 33.974 55.059 1.00 55.97 N ATOM 6385 CA TYR D 102 -15.875 33.666 53.876 1.00 57.01 C ATOM 6386 C TYR D 102 -15.479 32.273 53.358 1.00 57.44 C ATOM 6387 O TYR D 102 -16.350 31.514 52.938 1.00 57.95 O ATOM 6388 CB TYR D 102 -15.700 34.747 52.806 1.00 56.91 C ATOM 6389 CG TYR D 102 -16.028 34.305 51.397 1.00 58.05 C ATOM 6390 CD1 TYR D 102 -14.987 34.038 50.485 1.00 59.19 C ATOM 6391 CD2 TYR D 102 -17.363 34.093 50.977 1.00 57.74 C ATOM 6392 CE1 TYR D 102 -15.251 33.566 49.205 1.00 59.69 C ATOM 6393 CE2 TYR D 102 -17.644 33.619 49.663 1.00 58.06 C ATOM 6394 CZ TYR D 102 -16.562 33.361 48.787 1.00 58.64 C ATOM 6395 OH TYR D 102 -16.699 32.927 47.490 1.00 58.35 O ATOM 6396 N LEU D 103 -14.174 31.978 53.333 1.00 57.95 N ATOM 6397 CA LEU D 103 -13.668 30.677 52.866 1.00 58.80 C ATOM 6398 C LEU D 103 -14.145 29.520 53.722 1.00 58.96 C ATOM 6399 O LEU D 103 -14.395 28.437 53.193 1.00 59.63 O ATOM 6400 CB LEU D 103 -12.137 30.653 52.791 1.00 59.26 C ATOM 6401 CG LEU D 103 -11.375 30.823 51.470 1.00 62.37 C ATOM 6402 CD1 LEU D 103 -10.264 29.773 51.390 1.00 63.92 C ATOM 6403 CD2 LEU D 103 -12.287 30.687 50.270 1.00 64.29 C ATOM 6404 N LYS D 104 -14.270 29.772 55.031 1.00 59.35 N ATOM 6405 CA LYS D 104 -14.745 28.799 56.020 1.00 59.38 C ATOM 6406 C LYS D 104 -16.137 28.319 55.627 1.00 59.30 C ATOM 6407 O LYS D 104 -16.386 27.116 55.515 1.00 58.92 O ATOM 6408 CB LYS D 104 -14.819 29.438 57.426 1.00 59.22 C ATOM 6409 CG LYS D 104 -13.506 29.509 58.244 1.00 59.74 C ATOM 6410 CD LYS D 104 -12.970 28.146 58.692 1.00 61.62 C ATOM 6411 CE LYS D 104 -13.913 27.397 59.635 1.00 61.65 C ATOM 6412 NZ LYS D 104 -14.106 26.001 59.152 1.00 60.43 N ATOM 6413 N LYS D 105 -16.986 29.304 55.329 1.00 59.87 N ATOM 6414 CA LYS D 105 -18.386 29.139 54.932 1.00 60.39 C ATOM 6415 C LYS D 105 -18.578 28.672 53.471 1.00 60.73 C ATOM 6416 O LYS D 105 -19.525 27.937 53.176 1.00 60.52 O ATOM 6417 CB LYS D 105 -19.085 30.477 55.166 1.00 60.61 C ATOM 6418 CG LYS D 105 -20.560 30.568 54.866 1.00 61.38 C ATOM 6419 CD LYS D 105 -20.805 31.879 54.151 1.00 63.32 C ATOM 6420 CE LYS D 105 -22.084 32.553 54.598 1.00 63.98 C ATOM 6421 NZ LYS D 105 -22.251 33.863 53.906 1.00 64.62 N ATOM 6422 N ALA D 106 -17.714 29.132 52.561 1.00 61.26 N ATOM 6423 CA ALA D 106 -17.815 28.782 51.137 1.00 61.86 C ATOM 6424 C ALA D 106 -17.266 27.421 50.731 1.00 62.43 C ATOM 6425 O ALA D 106 -17.765 26.819 49.769 1.00 62.11 O ATOM 6426 CB ALA D 106 -17.187 29.871 50.270 1.00 61.88 C ATOM 6427 N SER D 107 -16.247 26.944 51.451 1.00 63.35 N ATOM 6428 CA SER D 107 -15.630 25.650 51.149 1.00 64.04 C ATOM 6429 C SER D 107 -16.000 24.564 52.165 1.00 63.93 C ATOM 6430 O SER D 107 -15.193 23.676 52.462 1.00 63.78 O ATOM 6431 CB SER D 107 -14.110 25.792 51.005 1.00 63.72 C ATOM 6432 OG SER D 107 -13.094 25.870 52.503 1.00 65.60 O ATOM 6433 N GLU D 108 -17.258 24.604 52.625 1.00 64.13 N ATOM 6434 CA GLU D 108 -17.832 23.661 53.613 1.00 64.71 C ATOM 6435 C GLU D 108 -17.962 22.190 53.186 1.00 64.61 C ATOM 6436 O GLU D 108 -18.630 21.418 53.911 1.00 64.58 O ATOM 6437 CB GLU D 108 -19.208 24.165 54.064 1.00 64.68 C ATOM 6438 CG GLU D 108 -19.172 25.149 55.227 1.00 65.22 C ATOM 6439 CD GLU D 108 -20.531 25.352 55.904 1.00 65.63 C ATOM 6440 OE1 GLU D 108 -21.568 24.862 55.395 1.00 67.13 O ATOM 6441 OE2 GLU D 108 -20.560 26.020 56.959 1.00 66.70 O ATOM 6442 OXT GLU D 108 -17.391 21.820 52.147 1.00 64.96 O TER 6443 GLU D 108 END theseus_src/examples/d1yeb__.pdb000644 000765 000765 00000206747 12153671503 020347 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d1yeb__ [15843] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d1yeb__ REMARK 99 ASTRAL SCOP-sun: 15843 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 1yeb REMARK 99 ASTRAL Source-PDB-REVDAT: 31-OCT-93 REMARK 99 ASTRAL Region: - REMARK 99 ASTRAL ASTRAL-SPACI: 0.41 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.41 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 1 N THR -5 2.523 7.271 -4.453 1.00 53.79 1YEB 122 ATOM 2 CA THR -5 1.304 8.082 -4.643 1.00 53.96 1YEB 123 ATOM 3 C THR -5 1.436 8.914 -5.924 1.00 53.15 1YEB 124 ATOM 4 O THR -5 2.049 8.393 -6.875 1.00 53.30 1YEB 125 ATOM 5 CB THR -5 1.061 9.022 -3.398 1.00 54.47 1YEB 126 ATOM 6 OG1 THR -5 1.924 8.503 -2.353 1.00 54.71 1YEB 127 ATOM 7 CG2 THR -5 -0.404 9.174 -3.018 1.00 55.39 1YEB 128 ATOM 8 N GLU -4 0.855 10.087 -5.908 1.00 51.59 1YEB 129 ATOM 9 CA GLU -4 0.836 11.126 -6.916 1.00 49.98 1YEB 130 ATOM 10 C GLU -4 0.588 12.472 -6.182 1.00 47.81 1YEB 131 ATOM 11 O GLU -4 -0.372 12.564 -5.397 1.00 48.51 1YEB 132 ATOM 12 CB GLU -4 -0.201 11.072 -7.996 1.00 52.32 1YEB 133 ATOM 13 CG GLU -4 -0.662 9.760 -8.596 1.00 55.29 1YEB 134 ATOM 14 CD GLU -4 -1.886 9.198 -7.915 1.00 57.73 1YEB 135 ATOM 15 OE1 GLU -4 -3.006 9.378 -8.361 1.00 58.99 1YEB 136 ATOM 16 OE2 GLU -4 -1.610 8.574 -6.863 1.00 58.50 1YEB 137 ATOM 17 N PHE -3 1.462 13.419 -6.438 1.00 44.37 1YEB 138 ATOM 18 CA PHE -3 1.434 14.771 -5.841 1.00 40.14 1YEB 139 ATOM 19 C PHE -3 1.727 15.758 -6.987 1.00 37.14 1YEB 140 ATOM 20 O PHE -3 2.705 15.514 -7.704 1.00 37.50 1YEB 141 ATOM 21 CB PHE -3 2.419 14.960 -4.662 1.00 38.56 1YEB 142 ATOM 22 CG PHE -3 2.789 16.413 -4.437 1.00 36.27 1YEB 143 ATOM 23 CD1 PHE -3 1.979 17.210 -3.620 1.00 36.07 1YEB 144 ATOM 24 CD2 PHE -3 3.844 16.991 -5.122 1.00 34.17 1YEB 145 ATOM 25 CE1 PHE -3 2.248 18.561 -3.456 1.00 34.44 1YEB 146 ATOM 26 CE2 PHE -3 4.139 18.352 -4.975 1.00 33.21 1YEB 147 ATOM 27 CZ PHE -3 3.314 19.136 -4.139 1.00 33.88 1YEB 148 ATOM 28 N LYS -2 0.955 16.807 -7.091 1.00 33.95 1YEB 149 ATOM 29 CA LYS -2 1.135 17.816 -8.136 1.00 31.63 1YEB 150 ATOM 30 C LYS -2 1.352 19.163 -7.467 1.00 29.90 1YEB 151 ATOM 31 O LYS -2 0.823 19.308 -6.355 1.00 31.37 1YEB 152 ATOM 32 CB LYS -2 -0.114 17.960 -9.010 1.00 33.06 1YEB 153 ATOM 33 CG LYS -2 -0.099 19.082 -10.043 1.00 33.31 1YEB 154 ATOM 34 CD LYS -2 -1.491 19.709 -10.231 1.00 33.64 1YEB 155 ATOM 35 CE LYS -2 -1.892 19.739 -11.707 1.00 31.12 1YEB 156 ATOM 36 NZ LYS -2 -2.550 21.036 -11.999 1.00 31.35 1YEB 157 ATOM 37 N ALA -1 2.012 20.047 -8.163 1.00 27.31 1YEB 158 ATOM 38 CA ALA -1 2.291 21.391 -7.630 1.00 25.33 1YEB 159 ATOM 39 C ALA -1 1.073 22.258 -7.881 1.00 24.53 1YEB 160 ATOM 40 O ALA -1 0.435 22.246 -8.942 1.00 25.35 1YEB 161 ATOM 41 CB ALA -1 3.523 22.011 -8.235 1.00 25.63 1YEB 162 ATOM 42 N GLY 1 0.788 23.013 -6.852 1.00 23.54 1YEB 163 ATOM 43 CA GLY 1 -0.373 23.947 -6.903 1.00 20.57 1YEB 164 ATOM 44 C GLY 1 0.299 25.306 -6.799 1.00 21.11 1YEB 165 ATOM 45 O GLY 1 1.393 25.576 -7.349 1.00 19.85 1YEB 166 ATOM 46 N SER 2 -0.393 26.146 -6.010 1.00 19.94 1YEB 167 ATOM 47 CA SER 2 0.175 27.495 -5.872 1.00 17.85 1YEB 168 ATOM 48 C SER 2 0.891 27.792 -4.558 1.00 18.27 1YEB 169 ATOM 49 O SER 2 0.371 27.726 -3.451 1.00 16.87 1YEB 170 ATOM 50 CB SER 2 -0.960 28.464 -6.171 1.00 14.64 1YEB 171 ATOM 51 OG SER 2 -0.608 29.729 -5.696 1.00 10.27 1YEB 172 ATOM 52 N ALA 3 2.140 28.257 -4.749 1.00 17.67 1YEB 173 ATOM 53 CA ALA 3 3.020 28.733 -3.698 1.00 15.19 1YEB 174 ATOM 54 C ALA 3 2.431 29.979 -3.069 1.00 16.03 1YEB 175 ATOM 55 O ALA 3 2.545 30.038 -1.821 1.00 18.42 1YEB 176 ATOM 56 CB ALA 3 4.416 28.985 -4.251 1.00 14.81 1YEB 177 ATOM 57 N LYS 4 1.804 30.925 -3.763 1.00 14.80 1YEB 178 ATOM 58 CA LYS 4 1.175 32.090 -3.072 1.00 15.82 1YEB 179 ATOM 59 C LYS 4 0.034 31.537 -2.133 1.00 16.09 1YEB 180 ATOM 60 O LYS 4 -0.097 31.983 -0.975 1.00 15.49 1YEB 181 ATOM 61 CB LYS 4 0.447 33.045 -3.947 1.00 17.93 1YEB 182 ATOM 62 CG LYS 4 0.956 34.059 -4.907 1.00 22.72 1YEB 183 ATOM 63 CD LYS 4 -0.107 34.440 -5.958 1.00 26.08 1YEB 184 ATOM 64 CE LYS 4 0.309 34.298 -7.392 1.00 26.46 1YEB 185 ATOM 65 NZ LYS 4 -0.787 33.761 -8.279 1.00 27.39 1YEB 186 ATOM 66 N LYS 5 -0.795 30.673 -2.698 1.00 15.30 1YEB 187 ATOM 67 CA LYS 5 -1.908 30.094 -1.925 1.00 16.91 1YEB 188 ATOM 68 C LYS 5 -1.386 29.282 -0.735 1.00 15.93 1YEB 189 ATOM 69 O LYS 5 -2.002 29.332 0.346 1.00 16.84 1YEB 190 ATOM 70 CB LYS 5 -2.844 29.164 -2.689 1.00 20.40 1YEB 191 ATOM 71 CG LYS 5 -3.657 29.839 -3.789 1.00 24.53 1YEB 192 ATOM 72 CD LYS 5 -3.811 28.918 -4.987 1.00 27.78 1YEB 193 ATOM 73 CE LYS 5 -4.975 27.961 -4.833 1.00 29.47 1YEB 194 ATOM 74 NZ LYS 5 -4.756 26.711 -5.630 1.00 30.09 1YEB 195 ATOM 75 N GLY 6 -0.331 28.525 -1.003 1.00 13.34 1YEB 196 ATOM 76 CA GLY 6 0.299 27.680 0.040 1.00 10.79 1YEB 197 ATOM 77 C GLY 6 0.765 28.578 1.174 1.00 11.46 1YEB 198 ATOM 78 O GLY 6 0.625 28.216 2.372 1.00 12.27 1YEB 199 ATOM 79 N ALA 7 1.241 29.760 0.810 1.00 9.50 1YEB 200 ATOM 80 CA ALA 7 1.714 30.799 1.709 1.00 7.56 1YEB 201 ATOM 81 C ALA 7 0.648 31.252 2.684 1.00 5.90 1YEB 202 ATOM 82 O ALA 7 0.893 31.341 3.906 1.00 8.33 1YEB 203 ATOM 83 CB ALA 7 2.211 32.050 0.938 1.00 6.60 1YEB 204 ATOM 84 N THR 8 -0.512 31.614 2.166 1.00 5.64 1YEB 205 ATOM 85 CA THR 8 -1.583 32.078 3.036 1.00 9.10 1YEB 206 ATOM 86 C THR 8 -2.089 30.946 3.909 1.00 10.60 1YEB 207 ATOM 87 O THR 8 -2.589 31.207 5.019 1.00 13.23 1YEB 208 ATOM 88 CB THR 8 -2.811 32.756 2.273 1.00 7.52 1YEB 209 ATOM 89 OG1 THR 8 -3.076 31.861 1.172 1.00 7.39 1YEB 210 ATOM 90 CG2 THR 8 -2.431 34.206 1.906 1.00 5.58 1YEB 211 ATOM 91 N LEU 9 -2.052 29.749 3.338 1.00 10.63 1YEB 212 ATOM 92 CA LEU 9 -2.604 28.591 4.153 1.00 10.04 1YEB 213 ATOM 93 C LEU 9 -1.735 28.398 5.384 1.00 8.82 1YEB 214 ATOM 94 O LEU 9 -2.192 28.168 6.508 1.00 8.31 1YEB 215 ATOM 95 CB LEU 9 -2.660 27.398 3.215 1.00 9.14 1YEB 216 ATOM 96 CG LEU 9 -3.781 26.995 2.347 1.00 9.43 1YEB 217 ATOM 97 CD1 LEU 9 -3.517 25.584 1.817 1.00 7.14 1YEB 218 ATOM 98 CD2 LEU 9 -5.119 26.926 3.154 1.00 11.78 1YEB 219 ATOM 99 N PHE 10 -0.430 28.527 5.174 1.00 9.66 1YEB 220 ATOM 100 CA PHE 10 0.580 28.388 6.215 1.00 8.40 1YEB 221 ATOM 101 C PHE 10 0.282 29.426 7.316 1.00 8.08 1YEB 222 ATOM 102 O PHE 10 0.155 29.105 8.497 1.00 8.89 1YEB 223 ATOM 103 CB PHE 10 2.032 28.539 5.729 1.00 9.85 1YEB 224 ATOM 104 CG PHE 10 3.020 28.353 6.879 1.00 10.04 1YEB 225 ATOM 105 CD1 PHE 10 3.333 29.453 7.684 1.00 10.42 1YEB 226 ATOM 106 CD2 PHE 10 3.600 27.112 7.110 1.00 11.47 1YEB 227 ATOM 107 CE1 PHE 10 4.206 29.328 8.747 1.00 12.67 1YEB 228 ATOM 108 CE2 PHE 10 4.548 26.982 8.175 1.00 10.69 1YEB 229 ATOM 109 CZ PHE 10 4.787 28.080 9.004 1.00 11.28 1YEB 230 ATOM 110 N LYS 11 0.203 30.652 6.862 1.00 6.97 1YEB 231 ATOM 111 CA LYS 11 0.034 31.771 7.801 1.00 9.00 1YEB 232 ATOM 112 C LYS 11 -1.220 31.558 8.628 1.00 9.08 1YEB 233 ATOM 113 O LYS 11 -1.209 31.832 9.827 1.00 10.77 1YEB 234 ATOM 114 CB LYS 11 0.017 33.112 7.104 1.00 12.12 1YEB 235 ATOM 115 CG LYS 11 1.227 33.315 6.188 1.00 18.24 1YEB 236 ATOM 116 CD LYS 11 1.658 34.795 6.107 1.00 19.69 1YEB 237 ATOM 117 CE LYS 11 2.321 35.013 4.744 1.00 19.56 1YEB 238 ATOM 118 NZ LYS 11 1.220 35.387 3.795 1.00 19.50 1YEB 239 ATOM 119 N THR 12 -2.200 31.004 7.946 1.00 10.68 1YEB 240 ATOM 120 CA THR 12 -3.525 30.779 8.573 1.00 10.90 1YEB 241 ATOM 121 C THR 12 -3.683 29.445 9.247 1.00 11.78 1YEB 242 ATOM 122 O THR 12 -4.591 29.289 10.129 1.00 11.93 1YEB 243 ATOM 123 CB THR 12 -4.638 31.167 7.487 1.00 9.88 1YEB 244 ATOM 124 OG1 THR 12 -4.562 30.152 6.468 1.00 9.69 1YEB 245 ATOM 125 CG2 THR 12 -4.302 32.561 6.855 1.00 7.14 1YEB 246 ATOM 126 N ARG 13 -2.830 28.476 8.940 1.00 13.77 1YEB 247 ATOM 127 CA ARG 13 -2.969 27.166 9.621 1.00 14.93 1YEB 248 ATOM 128 C ARG 13 -1.801 26.648 10.425 1.00 14.55 1YEB 249 ATOM 129 O ARG 13 -2.009 25.821 11.366 1.00 12.25 1YEB 250 ATOM 130 CB ARG 13 -3.448 26.061 8.636 1.00 15.94 1YEB 251 ATOM 131 CG ARG 13 -4.758 26.441 7.928 1.00 23.93 1YEB 252 ATOM 132 CD ARG 13 -5.816 26.614 8.895 1.00 30.93 1YEB 253 ATOM 133 NE ARG 13 -7.152 26.987 8.614 1.00 39.79 1YEB 254 ATOM 134 CZ ARG 13 -8.051 27.176 9.633 1.00 45.03 1YEB 255 ATOM 135 NH1 ARG 13 -7.723 27.047 10.942 1.00 46.14 1YEB 256 ATOM 136 NH2 ARG 13 -9.315 27.500 9.300 1.00 46.52 1YEB 257 ATOM 137 N CYS 14 -0.576 27.070 10.099 1.00 10.99 1YEB 258 ATOM 138 CA CYS 14 0.610 26.500 10.716 1.00 10.78 1YEB 259 ATOM 139 C CYS 14 1.431 27.413 11.585 1.00 9.47 1YEB 260 ATOM 140 O CYS 14 1.881 27.035 12.687 1.00 10.34 1YEB 261 ATOM 141 CB CYS 14 1.475 26.033 9.486 1.00 10.59 1YEB 262 ATOM 142 SG CYS 14 0.553 25.035 8.293 1.00 10.19 1YEB 263 ATOM 143 N GLN 15 1.562 28.619 11.126 1.00 9.56 1YEB 264 ATOM 144 CA GLN 15 2.310 29.705 11.714 1.00 11.18 1YEB 265 ATOM 145 C GLN 15 1.968 29.902 13.204 1.00 9.20 1YEB 266 ATOM 146 O GLN 15 2.760 30.429 13.944 1.00 6.72 1YEB 267 ATOM 147 CB GLN 15 2.023 31.031 10.960 1.00 17.55 1YEB 268 ATOM 148 CG GLN 15 3.037 32.101 11.430 1.00 24.30 1YEB 269 ATOM 149 CD GLN 15 3.050 33.239 10.419 1.00 28.07 1YEB 270 ATOM 150 OE1 GLN 15 1.957 33.692 10.081 1.00 30.55 1YEB 271 ATOM 151 NE2 GLN 15 4.251 33.545 9.969 1.00 29.45 1YEB 272 ATOM 152 N GLN 16 0.706 29.544 13.510 1.00 8.68 1YEB 273 ATOM 153 CA GLN 16 0.264 29.620 14.923 1.00 8.14 1YEB 274 ATOM 154 C GLN 16 1.277 28.864 15.797 1.00 7.39 1YEB 275 ATOM 155 O GLN 16 1.623 29.313 16.899 1.00 8.11 1YEB 276 ATOM 156 CB GLN 16 -1.129 28.956 15.064 1.00 10.07 1YEB 277 ATOM 157 CG GLN 16 -1.754 29.161 16.445 1.00 8.36 1YEB 278 ATOM 158 CD GLN 16 -2.927 28.257 16.692 1.00 9.90 1YEB 279 ATOM 159 OE1 GLN 16 -3.521 27.663 15.788 1.00 12.70 1YEB 280 ATOM 160 NE2 GLN 16 -3.350 28.083 17.952 1.00 8.71 1YEB 281 ATOM 161 N CYS 17 1.751 27.723 15.248 1.00 4.10 1YEB 282 ATOM 162 CA CYS 17 2.639 26.870 16.033 1.00 2.85 1YEB 283 ATOM 163 C CYS 17 4.026 26.666 15.504 1.00 4.30 1YEB 284 ATOM 164 O CYS 17 4.863 26.129 16.286 1.00 7.49 1YEB 285 ATOM 165 CB CYS 17 1.970 25.448 16.109 1.00 2.77 1YEB 286 ATOM 166 SG CYS 17 0.360 25.602 16.962 1.00 8.01 1YEB 287 ATOM 167 N HIS 18 4.242 27.071 14.287 1.00 6.21 1YEB 288 ATOM 168 CA HIS 18 5.562 26.849 13.623 1.00 5.75 1YEB 289 ATOM 169 C HIS 18 6.091 28.072 12.890 1.00 5.94 1YEB 290 ATOM 170 O HIS 18 5.325 28.903 12.343 1.00 8.15 1YEB 291 ATOM 171 CB HIS 18 5.539 25.692 12.583 1.00 5.76 1YEB 292 ATOM 172 CG HIS 18 5.189 24.288 12.903 1.00 2.55 1YEB 293 ATOM 173 ND1 HIS 18 6.000 23.363 13.510 1.00 4.21 1YEB 294 ATOM 174 CD2 HIS 18 3.990 23.668 12.794 1.00 6.18 1YEB 295 ATOM 175 CE1 HIS 18 5.327 22.203 13.730 1.00 2.10 1YEB 296 ATOM 176 NE2 HIS 18 4.079 22.377 13.295 1.00 6.08 1YEB 297 ATOM 177 N THR 19 7.423 28.107 12.868 1.00 3.66 1YEB 298 ATOM 178 CA THR 19 8.180 29.121 12.087 1.00 5.14 1YEB 299 ATOM 179 C THR 19 8.765 28.303 10.948 1.00 4.67 1YEB 300 ATOM 180 O THR 19 8.778 27.079 11.132 1.00 3.50 1YEB 301 ATOM 181 CB THR 19 9.348 29.793 12.900 1.00 6.10 1YEB 302 ATOM 182 OG1 THR 19 10.261 28.686 13.219 1.00 5.86 1YEB 303 ATOM 183 CG2 THR 19 8.879 30.568 14.131 1.00 6.36 1YEB 304 ATOM 184 N ILE 20 9.244 28.888 9.861 1.00 8.51 1YEB 305 ATOM 185 CA ILE 20 9.740 28.053 8.727 1.00 8.71 1YEB 306 ATOM 186 C ILE 20 11.066 28.519 8.145 1.00 8.16 1YEB 307 ATOM 187 O ILE 20 11.681 27.792 7.344 1.00 6.98 1YEB 308 ATOM 188 CB ILE 20 8.588 28.035 7.597 1.00 11.71 1YEB 309 ATOM 189 CG1 ILE 20 8.984 26.983 6.531 1.00 15.94 1YEB 310 ATOM 190 CG2 ILE 20 8.365 29.417 6.980 1.00 10.08 1YEB 311 ATOM 191 CD1 ILE 20 7.826 26.642 5.533 1.00 19.78 1YEB 312 ATOM 192 N GLU 21 11.430 29.700 8.480 1.00 9.67 1YEB 313 ATOM 193 CA GLU 21 12.621 30.437 8.083 1.00 12.85 1YEB 314 ATOM 194 C GLU 21 13.874 29.796 8.724 1.00 11.42 1YEB 315 ATOM 195 O GLU 21 13.820 29.198 9.803 1.00 6.65 1YEB 316 ATOM 196 CB GLU 21 12.655 31.874 8.576 1.00 20.13 1YEB 317 ATOM 197 CG GLU 21 12.346 33.033 7.629 1.00 29.43 1YEB 318 ATOM 198 CD GLU 21 13.267 34.215 7.851 1.00 36.02 1YEB 319 ATOM 199 OE1 GLU 21 12.950 35.282 8.374 1.00 37.77 1YEB 320 ATOM 200 OE2 GLU 21 14.457 33.929 7.464 1.00 39.35 1YEB 321 ATOM 201 N GLU 22 14.935 30.062 7.950 1.00 11.98 1YEB 322 ATOM 202 CA GLU 22 16.256 29.563 8.406 1.00 13.78 1YEB 323 ATOM 203 C GLU 22 16.560 30.271 9.731 1.00 12.33 1YEB 324 ATOM 204 O GLU 22 16.577 31.528 9.786 1.00 12.41 1YEB 325 ATOM 205 CB GLU 22 17.246 29.911 7.307 1.00 18.62 1YEB 326 ATOM 206 CG GLU 22 18.422 29.011 7.084 1.00 28.02 1YEB 327 ATOM 207 CD GLU 22 19.432 28.772 8.150 1.00 34.45 1YEB 328 ATOM 208 OE1 GLU 22 19.395 29.614 9.089 1.00 37.46 1YEB 329 ATOM 209 OE2 GLU 22 20.254 27.842 8.136 1.00 37.74 1YEB 330 ATOM 210 N GLY 23 16.745 29.561 10.824 1.00 10.66 1YEB 331 ATOM 211 CA GLY 23 17.065 30.203 12.121 1.00 10.64 1YEB 332 ATOM 212 C GLY 23 15.877 30.774 12.864 1.00 9.63 1YEB 333 ATOM 213 O GLY 23 16.002 31.618 13.794 1.00 8.46 1YEB 334 ATOM 214 N GLY 24 14.691 30.290 12.500 1.00 10.10 1YEB 335 ATOM 215 CA GLY 24 13.473 30.807 13.230 1.00 9.17 1YEB 336 ATOM 216 C GLY 24 13.417 29.904 14.462 1.00 9.93 1YEB 337 ATOM 217 O GLY 24 13.976 28.798 14.389 1.00 8.94 1YEB 338 ATOM 218 N PRO 25 12.773 30.403 15.511 1.00 8.66 1YEB 339 ATOM 219 CA PRO 25 12.633 29.692 16.754 1.00 6.62 1YEB 340 ATOM 220 C PRO 25 11.658 28.553 16.753 1.00 6.63 1YEB 341 ATOM 221 O PRO 25 10.631 28.537 16.038 1.00 2.58 1YEB 342 ATOM 222 CB PRO 25 12.018 30.800 17.692 1.00 6.59 1YEB 343 ATOM 223 CG PRO 25 11.079 31.464 16.670 1.00 7.63 1YEB 344 ATOM 224 CD PRO 25 12.184 31.780 15.609 1.00 8.52 1YEB 345 ATOM 225 N ASN 26 11.949 27.617 17.658 1.00 7.14 1YEB 346 ATOM 226 CA ASN 26 11.023 26.487 17.891 1.00 8.42 1YEB 347 ATOM 227 C ASN 26 9.877 27.184 18.721 1.00 10.39 1YEB 348 ATOM 228 O ASN 26 10.265 28.111 19.456 1.00 7.67 1YEB 349 ATOM 229 CB ASN 26 11.662 25.404 18.741 1.00 8.55 1YEB 350 ATOM 230 CG ASN 26 12.603 24.482 18.036 1.00 8.75 1YEB 351 ATOM 231 OD1 ASN 26 12.323 24.206 16.854 1.00 9.01 1YEB 352 ATOM 232 ND2 ASN 26 13.677 24.027 18.721 1.00 9.60 1YEB 353 ATOM 233 N LYS 27 8.658 26.695 18.558 1.00 8.15 1YEB 354 ATOM 234 CA LYS 27 7.553 27.355 19.350 1.00 7.12 1YEB 355 ATOM 235 C LYS 27 6.691 26.223 19.904 1.00 5.74 1YEB 356 ATOM 236 O LYS 27 7.280 25.332 20.555 1.00 2.80 1YEB 357 ATOM 237 CB LYS 27 6.828 28.302 18.441 1.00 9.56 1YEB 358 ATOM 238 CG LYS 27 7.739 29.214 17.584 1.00 12.80 1YEB 359 ATOM 239 CD LYS 27 7.326 30.694 17.759 1.00 14.33 1YEB 360 ATOM 240 CE LYS 27 5.974 30.931 17.093 1.00 18.20 1YEB 361 ATOM 241 NZ LYS 27 6.214 31.227 15.643 1.00 18.38 1YEB 362 ATOM 242 N VAL 28 5.374 26.239 19.688 1.00 6.55 1YEB 363 ATOM 243 CA VAL 28 4.579 25.064 20.164 1.00 7.40 1YEB 364 ATOM 244 C VAL 28 5.164 23.858 19.371 1.00 8.80 1YEB 365 ATOM 245 O VAL 28 5.350 22.815 20.002 1.00 10.45 1YEB 366 ATOM 246 CB VAL 28 3.093 25.218 19.958 1.00 7.78 1YEB 367 ATOM 247 CG1 VAL 28 2.255 23.957 20.243 1.00 4.36 1YEB 368 ATOM 248 CG2 VAL 28 2.523 26.345 20.806 1.00 8.95 1YEB 369 ATOM 249 N GLY 29 5.418 24.156 18.070 1.00 8.25 1YEB 370 ATOM 250 CA GLY 29 5.987 23.152 17.178 1.00 5.13 1YEB 371 ATOM 251 C GLY 29 7.464 23.510 16.894 1.00 4.91 1YEB 372 ATOM 252 O GLY 29 7.880 24.645 17.147 1.00 4.16 1YEB 373 ATOM 253 N PRO 30 8.151 22.535 16.363 1.00 2.17 1YEB 374 ATOM 254 CA PRO 30 9.545 22.725 15.952 1.00 4.52 1YEB 375 ATOM 255 C PRO 30 9.626 23.633 14.688 1.00 4.19 1YEB 376 ATOM 256 O PRO 30 8.619 23.706 13.975 1.00 3.80 1YEB 377 ATOM 257 CB PRO 30 10.016 21.329 15.504 1.00 2.00 1YEB 378 ATOM 258 CG PRO 30 8.761 20.535 15.200 1.00 3.58 1YEB 379 ATOM 259 CD PRO 30 7.653 21.169 16.055 1.00 4.04 1YEB 380 ATOM 260 N ASN 31 10.805 24.241 14.532 1.00 2.94 1YEB 381 ATOM 261 CA ASN 31 11.053 25.068 13.330 1.00 4.03 1YEB 382 ATOM 262 C ASN 31 11.096 24.047 12.161 1.00 4.43 1YEB 383 ATOM 263 O ASN 31 11.525 22.905 12.395 1.00 4.99 1YEB 384 ATOM 264 CB ASN 31 12.304 25.953 13.406 1.00 5.31 1YEB 385 ATOM 265 CG ASN 31 12.586 26.605 12.038 1.00 5.89 1YEB 386 ATOM 266 OD1 ASN 31 13.301 25.932 11.246 1.00 7.54 1YEB 387 ATOM 267 ND2 ASN 31 12.056 27.769 11.729 1.00 6.33 1YEB 388 ATOM 268 N LEU 32 10.595 24.478 10.992 1.00 4.70 1YEB 389 ATOM 269 CA LEU 32 10.519 23.455 9.875 1.00 4.15 1YEB 390 ATOM 270 C LEU 32 11.488 23.718 8.735 1.00 4.18 1YEB 391 ATOM 271 O LEU 32 11.351 23.041 7.677 1.00 2.00 1YEB 392 ATOM 272 CB LEU 32 9.116 23.488 9.287 1.00 2.00 1YEB 393 ATOM 273 CG LEU 32 7.886 23.277 10.181 1.00 4.12 1YEB 394 ATOM 274 CD1 LEU 32 6.676 23.638 9.299 1.00 2.00 1YEB 395 ATOM 275 CD2 LEU 32 7.864 21.877 10.727 1.00 2.00 1YEB 396 ATOM 276 N HIS 33 12.313 24.724 8.934 1.00 7.36 1YEB 397 ATOM 277 CA HIS 33 13.287 25.016 7.835 1.00 9.27 1YEB 398 ATOM 278 C HIS 33 14.085 23.710 7.689 1.00 10.90 1YEB 399 ATOM 279 O HIS 33 14.347 22.983 8.705 1.00 11.22 1YEB 400 ATOM 280 CB HIS 33 14.190 26.227 8.068 1.00 9.62 1YEB 401 ATOM 281 CG HIS 33 14.714 26.810 6.776 1.00 9.98 1YEB 402 ATOM 282 ND1 HIS 33 14.049 27.758 6.032 1.00 7.57 1YEB 403 ATOM 283 CD2 HIS 33 15.869 26.563 6.102 1.00 10.98 1YEB 404 ATOM 284 CE1 HIS 33 14.752 28.081 4.960 1.00 7.55 1YEB 405 ATOM 285 NE2 HIS 33 15.857 27.350 4.972 1.00 9.13 1YEB 406 ATOM 286 N GLY 34 14.391 23.354 6.476 1.00 7.63 1YEB 407 ATOM 287 CA GLY 34 15.122 22.195 6.128 1.00 7.95 1YEB 408 ATOM 288 C GLY 34 14.482 20.853 6.345 1.00 10.07 1YEB 409 ATOM 289 O GLY 34 15.215 19.843 6.258 1.00 10.06 1YEB 410 ATOM 290 N ILE 35 13.183 20.726 6.558 1.00 7.90 1YEB 411 ATOM 291 CA ILE 35 12.485 19.491 6.799 1.00 9.84 1YEB 412 ATOM 292 C ILE 35 12.521 18.371 5.778 1.00 13.59 1YEB 413 ATOM 293 O ILE 35 12.550 17.159 6.201 1.00 11.31 1YEB 414 ATOM 294 CB ILE 35 10.967 19.922 7.094 1.00 9.92 1YEB 415 ATOM 295 CG1 ILE 35 10.199 18.775 7.712 1.00 11.41 1YEB 416 ATOM 296 CG2 ILE 35 10.352 20.574 5.819 1.00 9.55 1YEB 417 ATOM 297 CD1 ILE 35 10.697 18.235 9.094 1.00 13.38 1YEB 418 ATOM 298 N PHE 36 12.503 18.719 4.477 1.00 13.60 1YEB 419 ATOM 299 CA PHE 36 12.495 17.637 3.449 1.00 16.38 1YEB 420 ATOM 300 C PHE 36 13.834 16.920 3.318 1.00 17.81 1YEB 421 ATOM 301 O PHE 36 13.975 15.961 2.520 1.00 17.90 1YEB 422 ATOM 302 CB PHE 36 12.031 18.185 2.085 1.00 17.16 1YEB 423 ATOM 303 CG PHE 36 10.634 18.732 2.091 1.00 19.05 1YEB 424 ATOM 304 CD1 PHE 36 9.561 17.837 2.009 1.00 20.40 1YEB 425 ATOM 305 CD2 PHE 36 10.403 20.090 2.215 1.00 19.43 1YEB 426 ATOM 306 CE1 PHE 36 8.238 18.291 2.058 1.00 20.53 1YEB 427 ATOM 307 CE2 PHE 36 9.069 20.590 2.236 1.00 20.04 1YEB 428 ATOM 308 CZ PHE 36 7.993 19.687 2.138 1.00 18.77 1YEB 429 ATOM 309 N GLY 37 14.834 17.399 4.064 1.00 17.09 1YEB 430 ATOM 310 CA GLY 37 16.158 16.730 3.949 1.00 17.94 1YEB 431 ATOM 311 C GLY 37 16.358 15.911 5.234 1.00 19.15 1YEB 432 ATOM 312 O GLY 37 17.438 15.321 5.410 1.00 20.95 1YEB 433 ATOM 313 N ARG 38 15.353 15.887 6.089 1.00 16.41 1YEB 434 ATOM 314 CA ARG 38 15.382 15.249 7.382 1.00 14.49 1YEB 435 ATOM 315 C ARG 38 14.311 14.189 7.608 1.00 15.03 1YEB 436 ATOM 316 O ARG 38 13.317 14.042 6.858 1.00 11.99 1YEB 437 ATOM 317 CB ARG 38 14.979 16.406 8.388 1.00 14.37 1YEB 438 ATOM 318 CG ARG 38 16.127 17.024 9.128 1.00 14.47 1YEB 439 ATOM 319 CD ARG 38 15.729 17.487 10.473 1.00 13.97 1YEB 440 ATOM 320 NE ARG 38 14.605 18.401 10.468 1.00 15.09 1YEB 441 ATOM 321 CZ ARG 38 14.492 19.628 9.945 1.00 17.98 1YEB 442 ATOM 322 NH1 ARG 38 13.358 20.352 10.073 1.00 14.82 1YEB 443 ATOM 323 NH2 ARG 38 15.515 20.212 9.288 1.00 17.57 1YEB 444 ATOM 324 N HIS 39 14.523 13.539 8.765 1.00 12.63 1YEB 445 ATOM 325 CA HIS 39 13.554 12.533 9.260 1.00 13.25 1YEB 446 ATOM 326 C HIS 39 12.822 13.205 10.443 1.00 13.78 1YEB 447 ATOM 327 O HIS 39 13.307 14.203 10.991 1.00 15.62 1YEB 448 ATOM 328 CB HIS 39 14.182 11.227 9.738 1.00 12.29 1YEB 449 ATOM 329 CG HIS 39 14.806 10.432 8.628 1.00 12.82 1YEB 450 ATOM 330 ND1 HIS 39 16.007 10.704 8.054 1.00 12.27 1YEB 451 ATOM 331 CD2 HIS 39 14.342 9.296 8.035 1.00 13.90 1YEB 452 ATOM 332 CE1 HIS 39 16.257 9.757 7.145 1.00 11.90 1YEB 453 ATOM 333 NE2 HIS 39 15.273 8.906 7.099 1.00 11.79 1YEB 454 ATOM 334 N SER 40 11.709 12.713 10.880 1.00 13.45 1YEB 455 ATOM 335 CA SER 40 10.956 13.225 12.015 1.00 12.78 1YEB 456 ATOM 336 C SER 40 11.791 13.162 13.289 1.00 14.49 1YEB 457 ATOM 337 O SER 40 12.693 12.330 13.487 1.00 14.05 1YEB 458 ATOM 338 CB SER 40 9.647 12.447 12.120 1.00 12.59 1YEB 459 ATOM 339 OG SER 40 9.930 11.043 12.340 1.00 9.38 1YEB 460 ATOM 340 N GLY 41 11.518 14.096 14.204 1.00 15.01 1YEB 461 ATOM 341 CA GLY 41 12.076 14.286 15.489 1.00 14.66 1YEB 462 ATOM 342 C GLY 41 13.537 14.543 15.626 1.00 15.54 1YEB 463 ATOM 343 O GLY 41 14.189 14.026 16.575 1.00 13.34 1YEB 464 ATOM 344 N GLN 42 14.125 15.370 14.776 1.00 18.08 1YEB 465 ATOM 345 CA GLN 42 15.568 15.659 14.822 1.00 18.58 1YEB 466 ATOM 346 C GLN 42 15.989 17.089 15.085 1.00 17.52 1YEB 467 ATOM 347 O GLN 42 17.214 17.383 15.116 1.00 16.40 1YEB 468 ATOM 348 CB GLN 42 16.302 15.150 13.589 1.00 22.79 1YEB 469 ATOM 349 CG GLN 42 16.970 13.779 13.946 1.00 27.11 1YEB 470 ATOM 350 CD GLN 42 16.705 12.999 12.640 1.00 31.32 1YEB 471 ATOM 351 OE1 GLN 42 17.425 13.104 11.657 1.00 31.37 1YEB 472 ATOM 352 NE2 GLN 42 15.546 12.360 12.712 1.00 33.65 1YEB 473 ATOM 353 N VAL 43 14.998 17.950 15.245 1.00 15.48 1YEB 474 ATOM 354 CA VAL 43 15.356 19.362 15.522 1.00 14.40 1YEB 475 ATOM 355 C VAL 43 15.745 19.343 17.039 1.00 13.72 1YEB 476 ATOM 356 O VAL 43 15.039 18.933 17.951 1.00 10.68 1YEB 477 ATOM 357 CB VAL 43 14.168 20.282 15.199 1.00 15.28 1YEB 478 ATOM 358 CG1 VAL 43 14.354 21.708 15.695 1.00 13.49 1YEB 479 ATOM 359 CG2 VAL 43 13.759 20.180 13.725 1.00 14.75 1YEB 480 ATOM 360 N LYS 44 16.916 19.888 17.193 1.00 13.42 1YEB 481 ATOM 361 CA LYS 44 17.651 20.147 18.382 1.00 13.46 1YEB 482 ATOM 362 C LYS 44 16.900 21.175 19.265 1.00 12.95 1YEB 483 ATOM 363 O LYS 44 16.468 22.249 18.772 1.00 11.87 1YEB 484 ATOM 364 CB LYS 44 19.001 20.805 18.010 1.00 17.73 1YEB 485 ATOM 365 CG LYS 44 20.080 20.435 19.040 1.00 21.29 1YEB 486 ATOM 366 CD LYS 44 20.849 19.223 18.462 1.00 25.80 1YEB 487 ATOM 367 CE LYS 44 22.169 19.126 19.227 1.00 29.14 1YEB 488 ATOM 368 NZ LYS 44 21.840 18.794 20.670 1.00 31.75 1YEB 489 ATOM 369 N GLY 45 16.726 20.753 20.488 1.00 12.22 1YEB 490 ATOM 370 CA GLY 45 16.093 21.514 21.560 1.00 13.14 1YEB 491 ATOM 371 C GLY 45 14.584 21.314 21.613 1.00 13.85 1YEB 492 ATOM 372 O GLY 45 13.928 21.679 22.632 1.00 13.32 1YEB 493 ATOM 373 N TYR 46 14.058 20.756 20.516 1.00 11.88 1YEB 494 ATOM 374 CA TYR 46 12.621 20.519 20.476 1.00 11.06 1YEB 495 ATOM 375 C TYR 46 12.269 19.219 21.208 1.00 12.35 1YEB 496 ATOM 376 O TYR 46 12.865 18.112 20.977 1.00 12.20 1YEB 497 ATOM 377 CB TYR 46 12.013 20.594 19.042 1.00 7.32 1YEB 498 ATOM 378 CG TYR 46 10.513 20.532 19.265 1.00 5.87 1YEB 499 ATOM 379 CD1 TYR 46 9.833 21.686 19.669 1.00 6.98 1YEB 500 ATOM 380 CD2 TYR 46 9.817 19.341 19.116 1.00 5.58 1YEB 501 ATOM 381 CE1 TYR 46 8.454 21.639 19.897 1.00 5.60 1YEB 502 ATOM 382 CE2 TYR 46 8.447 19.292 19.281 1.00 5.55 1YEB 503 ATOM 383 CZ TYR 46 7.783 20.434 19.734 1.00 8.51 1YEB 504 ATOM 384 OH TYR 46 6.449 20.391 20.019 1.00 6.39 1YEB 505 ATOM 385 N SER 47 11.218 19.367 22.039 1.00 10.30 1YEB 506 ATOM 386 CA SER 47 10.867 18.119 22.769 1.00 11.55 1YEB 507 ATOM 387 C SER 47 9.708 17.491 22.069 1.00 13.03 1YEB 508 ATOM 388 O SER 47 8.552 17.954 22.094 1.00 15.86 1YEB 509 ATOM 389 CB SER 47 10.919 18.326 24.239 1.00 13.48 1YEB 510 ATOM 390 OG SER 47 10.239 19.431 24.713 1.00 16.68 1YEB 511 ATOM 391 N TYR 48 10.020 16.424 21.364 1.00 12.11 1YEB 512 ATOM 392 CA TYR 48 9.064 15.638 20.627 1.00 13.56 1YEB 513 ATOM 393 C TYR 48 8.516 14.493 21.510 1.00 15.44 1YEB 514 ATOM 394 O TYR 48 9.139 14.047 22.485 1.00 15.39 1YEB 515 ATOM 395 CB TYR 48 9.703 14.892 19.446 1.00 12.20 1YEB 516 ATOM 396 CG TYR 48 10.286 15.757 18.378 1.00 12.72 1YEB 517 ATOM 397 CD1 TYR 48 9.513 16.215 17.302 1.00 11.66 1YEB 518 ATOM 398 CD2 TYR 48 11.648 16.108 18.454 1.00 9.99 1YEB 519 ATOM 399 CE1 TYR 48 10.101 16.994 16.274 1.00 11.01 1YEB 520 ATOM 400 CE2 TYR 48 12.241 16.903 17.475 1.00 9.54 1YEB 521 ATOM 401 CZ TYR 48 11.459 17.352 16.411 1.00 10.33 1YEB 522 ATOM 402 OH TYR 48 12.081 18.110 15.468 1.00 6.62 1YEB 523 ATOM 403 N THR 49 7.385 14.001 20.976 1.00 15.14 1YEB 524 ATOM 404 CA THR 49 6.774 12.832 21.636 1.00 15.63 1YEB 525 ATOM 405 C THR 49 7.619 11.619 21.141 1.00 16.66 1YEB 526 ATOM 406 O THR 49 8.203 11.721 20.046 1.00 15.06 1YEB 527 ATOM 407 CB THR 49 5.295 12.609 21.148 1.00 14.55 1YEB 528 ATOM 408 OG1 THR 49 5.453 12.363 19.720 1.00 13.59 1YEB 529 ATOM 409 CG2 THR 49 4.339 13.792 21.386 1.00 12.80 1YEB 530 ATOM 410 N ASP 50 7.553 10.560 21.926 1.00 15.08 1YEB 531 ATOM 411 CA ASP 50 8.208 9.296 21.610 1.00 14.83 1YEB 532 ATOM 412 C ASP 50 7.690 8.882 20.226 1.00 13.91 1YEB 533 ATOM 413 O ASP 50 8.430 8.488 19.334 1.00 13.38 1YEB 534 ATOM 414 CB ASP 50 7.857 8.242 22.676 1.00 18.03 1YEB 535 ATOM 415 CG ASP 50 8.566 8.541 23.990 1.00 23.72 1YEB 536 ATOM 416 OD1 ASP 50 7.825 8.587 24.998 1.00 26.38 1YEB 537 ATOM 417 OD2 ASP 50 9.795 8.799 24.066 1.00 26.22 1YEB 538 ATOM 418 N ALA 51 6.396 9.074 20.091 1.00 14.42 1YEB 539 ATOM 419 CA ALA 51 5.663 8.777 18.845 1.00 15.66 1YEB 540 ATOM 420 C ALA 51 6.328 9.264 17.545 1.00 13.51 1YEB 541 ATOM 421 O ALA 51 6.580 8.499 16.588 1.00 10.70 1YEB 542 ATOM 422 CB ALA 51 4.291 9.479 19.036 1.00 16.63 1YEB 543 ATOM 423 N ASN 52 6.561 10.583 17.516 1.00 12.21 1YEB 544 ATOM 424 CA ASN 52 7.165 11.175 16.275 1.00 14.18 1YEB 545 ATOM 425 C ASN 52 8.593 10.710 16.134 1.00 14.76 1YEB 546 ATOM 426 O ASN 52 9.044 10.417 14.996 1.00 13.53 1YEB 547 ATOM 427 CB ASN 52 6.929 12.697 16.253 1.00 13.51 1YEB 548 ATOM 428 CG ASN 52 7.782 13.554 15.361 1.00 14.61 1YEB 549 ATOM 429 OD1 ASN 52 9.040 13.597 15.469 1.00 15.12 1YEB 550 ATOM 430 ND2 ASN 52 7.153 14.341 14.484 1.00 14.56 1YEB 551 ATOM 431 N ILE 53 9.309 10.621 17.296 1.00 15.40 1YEB 552 ATOM 432 CA ILE 53 10.700 10.193 17.114 1.00 18.00 1YEB 553 ATOM 433 C ILE 53 10.746 8.776 16.519 1.00 19.16 1YEB 554 ATOM 434 O ILE 53 11.427 8.582 15.500 1.00 18.58 1YEB 555 ATOM 435 CB ILE 53 11.662 10.288 18.321 1.00 20.07 1YEB 556 ATOM 436 CG1 ILE 53 11.757 11.720 18.870 1.00 20.61 1YEB 557 ATOM 437 CG2 ILE 53 13.098 9.735 17.911 1.00 21.77 1YEB 558 ATOM 438 CD1 ILE 53 12.539 11.794 20.229 1.00 20.22 1YEB 559 ATOM 439 N ASN 54 10.023 7.884 17.180 1.00 19.93 1YEB 560 ATOM 440 CA ASN 54 10.046 6.480 16.754 1.00 21.09 1YEB 561 ATOM 441 C ASN 54 9.527 6.303 15.342 1.00 20.79 1YEB 562 ATOM 442 O ASN 54 10.049 5.444 14.603 1.00 20.79 1YEB 563 ATOM 443 CB ASN 54 9.407 5.592 17.833 1.00 23.33 1YEB 564 ATOM 444 CG ASN 54 10.335 5.334 19.010 1.00 25.51 1YEB 565 ATOM 445 OD1 ASN 54 10.314 6.029 20.044 1.00 26.55 1YEB 566 ATOM 446 ND2 ASN 54 11.165 4.281 18.930 1.00 26.14 1YEB 567 ATOM 447 N LYS 55 8.546 7.061 14.930 1.00 20.64 1YEB 568 ATOM 448 CA LYS 55 8.014 6.917 13.564 1.00 20.90 1YEB 569 ATOM 449 C LYS 55 9.108 7.041 12.511 1.00 20.30 1YEB 570 ATOM 450 O LYS 55 9.068 6.356 11.445 1.00 19.35 1YEB 571 ATOM 451 CB LYS 55 6.811 7.807 13.320 1.00 21.45 1YEB 572 ATOM 452 CG LYS 55 6.217 7.588 11.909 1.00 21.69 1YEB 573 ATOM 453 CD LYS 55 4.724 7.318 11.948 1.00 20.80 1YEB 574 ATOM 454 CE LYS 55 4.213 7.005 10.557 1.00 22.18 1YEB 575 ATOM 455 NZ LYS 55 3.186 5.926 10.651 1.00 21.46 1YEB 576 ATOM 456 N ASN 56 10.117 7.863 12.764 1.00 18.08 1YEB 577 ATOM 457 CA ASN 56 11.237 8.002 11.816 1.00 17.21 1YEB 578 ATOM 458 C ASN 56 10.804 8.266 10.368 1.00 16.25 1YEB 579 ATOM 459 O ASN 56 11.262 7.587 9.436 1.00 14.05 1YEB 580 ATOM 460 CB ASN 56 12.096 6.714 11.938 1.00 15.57 1YEB 581 ATOM 461 CG ASN 56 13.509 7.004 11.491 1.00 18.49 1YEB 582 ATOM 462 OD1 ASN 56 14.147 6.129 10.883 1.00 21.35 1YEB 583 ATOM 463 ND2 ASN 56 14.109 8.182 11.720 1.00 17.95 1YEB 584 ATOM 464 N VAL 57 9.913 9.210 10.182 1.00 15.52 1YEB 585 ATOM 465 CA VAL 57 9.419 9.584 8.852 1.00 15.39 1YEB 586 ATOM 466 C VAL 57 10.488 10.415 8.103 1.00 14.77 1YEB 587 ATOM 467 O VAL 57 11.009 11.390 8.618 1.00 13.35 1YEB 588 ATOM 468 CB VAL 57 8.100 10.372 8.865 1.00 13.60 1YEB 589 ATOM 469 CG1 VAL 57 7.737 10.822 7.432 1.00 15.39 1YEB 590 ATOM 470 CG2 VAL 57 6.909 9.688 9.513 1.00 13.82 1YEB 591 ATOM 471 N LYS 58 10.713 9.927 6.873 1.00 14.76 1YEB 592 ATOM 472 CA LYS 58 11.626 10.666 5.982 1.00 16.59 1YEB 593 ATOM 473 C LYS 58 10.604 11.567 5.215 1.00 15.03 1YEB 594 ATOM 474 O LYS 58 9.870 10.981 4.428 1.00 13.67 1YEB 595 ATOM 475 CB LYS 58 12.427 9.902 4.936 1.00 20.43 1YEB 596 ATOM 476 CG LYS 58 13.206 10.724 3.876 1.00 23.36 1YEB 597 ATOM 477 CD LYS 58 13.701 12.045 4.391 1.00 26.32 1YEB 598 ATOM 478 CE LYS 58 13.940 13.265 3.602 1.00 28.52 1YEB 599 ATOM 479 NZ LYS 58 13.477 13.277 2.206 1.00 30.25 1YEB 600 ATOM 480 N TRP 59 10.645 12.838 5.510 1.00 14.39 1YEB 601 ATOM 481 CA TRP 59 9.730 13.825 4.967 1.00 15.02 1YEB 602 ATOM 482 C TRP 59 9.952 14.196 3.532 1.00 15.05 1YEB 603 ATOM 483 O TRP 59 10.978 14.750 3.132 1.00 15.50 1YEB 604 ATOM 484 CB TRP 59 9.769 15.120 5.824 1.00 14.97 1YEB 605 ATOM 485 CG TRP 59 9.383 14.890 7.239 1.00 14.32 1YEB 606 ATOM 486 CD1 TRP 59 10.197 14.965 8.351 1.00 11.35 1YEB 607 ATOM 487 CD2 TRP 59 8.071 14.579 7.710 1.00 14.25 1YEB 608 ATOM 488 NE1 TRP 59 9.440 14.757 9.473 1.00 12.85 1YEB 609 ATOM 489 CE2 TRP 59 8.149 14.531 9.132 1.00 12.58 1YEB 610 ATOM 490 CE3 TRP 59 6.850 14.346 7.094 1.00 14.70 1YEB 611 ATOM 491 CZ2 TRP 59 7.051 14.220 9.907 1.00 13.43 1YEB 612 ATOM 492 CZ3 TRP 59 5.740 14.079 7.885 1.00 14.80 1YEB 613 ATOM 493 CH2 TRP 59 5.838 13.976 9.279 1.00 13.24 1YEB 614 ATOM 494 N ASP 60 8.930 13.941 2.773 1.00 16.99 1YEB 615 ATOM 495 CA ASP 60 8.893 14.192 1.312 1.00 18.55 1YEB 616 ATOM 496 C ASP 60 7.481 14.746 1.029 1.00 16.66 1YEB 617 ATOM 497 O ASP 60 6.615 14.681 1.903 1.00 15.57 1YEB 618 ATOM 498 CB ASP 60 9.208 12.887 0.580 1.00 23.27 1YEB 619 ATOM 499 CG ASP 60 7.998 11.971 0.424 1.00 29.16 1YEB 620 ATOM 500 OD1 ASP 60 7.460 11.331 1.346 1.00 32.03 1YEB 621 ATOM 501 OD2 ASP 60 7.511 11.909 -0.730 1.00 33.41 1YEB 622 ATOM 502 N GLU 61 7.332 15.230 -0.165 1.00 15.41 1YEB 623 ATOM 503 CA GLU 61 6.047 15.761 -0.639 1.00 15.60 1YEB 624 ATOM 504 C GLU 61 4.984 14.681 -0.422 1.00 14.59 1YEB 625 ATOM 505 O GLU 61 3.842 15.051 -0.139 1.00 14.32 1YEB 626 ATOM 506 CB GLU 61 6.059 16.062 -2.165 1.00 17.74 1YEB 627 ATOM 507 CG GLU 61 6.941 15.082 -2.977 1.00 22.47 1YEB 628 ATOM 508 CD GLU 61 7.151 15.494 -4.407 1.00 22.69 1YEB 629 ATOM 509 OE1 GLU 61 6.613 14.884 -5.308 1.00 23.82 1YEB 630 ATOM 510 OE2 GLU 61 7.842 16.532 -4.477 1.00 23.64 1YEB 631 ATOM 511 N ASP 62 5.386 13.419 -0.512 1.00 14.87 1YEB 632 ATOM 512 CA ASP 62 4.395 12.349 -0.331 1.00 16.76 1YEB 633 ATOM 513 C ASP 62 4.079 11.992 1.097 1.00 15.67 1YEB 634 ATOM 514 O ASP 62 2.894 11.772 1.382 1.00 14.26 1YEB 635 ATOM 515 CB ASP 62 4.638 11.121 -1.233 1.00 23.65 1YEB 636 ATOM 516 CG ASP 62 4.012 11.468 -2.610 1.00 28.25 1YEB 637 ATOM 517 OD1 ASP 62 3.041 10.876 -3.075 1.00 29.80 1YEB 638 ATOM 518 OD2 ASP 62 4.523 12.467 -3.189 1.00 32.96 1YEB 639 ATOM 519 N SER 63 5.096 11.890 1.943 1.00 14.10 1YEB 640 ATOM 520 CA SER 63 4.844 11.602 3.379 1.00 14.46 1YEB 641 ATOM 521 C SER 63 4.053 12.787 3.953 1.00 13.08 1YEB 642 ATOM 522 O SER 63 3.110 12.675 4.751 1.00 13.48 1YEB 643 ATOM 523 CB SER 63 6.156 11.346 4.111 1.00 14.05 1YEB 644 ATOM 524 OG SER 63 7.181 12.234 3.556 1.00 15.97 1YEB 645 ATOM 525 N MET 64 4.403 13.967 3.466 1.00 12.59 1YEB 646 ATOM 526 CA MET 64 3.796 15.226 3.927 1.00 12.44 1YEB 647 ATOM 527 C MET 64 2.325 15.313 3.573 1.00 12.68 1YEB 648 ATOM 528 O MET 64 1.490 15.717 4.419 1.00 12.78 1YEB 649 ATOM 529 CB MET 64 4.709 16.352 3.503 1.00 14.36 1YEB 650 ATOM 530 CG MET 64 4.280 17.697 4.009 1.00 16.82 1YEB 651 ATOM 531 SD MET 64 4.661 17.751 5.825 1.00 20.65 1YEB 652 ATOM 532 CE MET 64 6.463 18.026 5.727 1.00 18.60 1YEB 653 ATOM 533 N SER 65 1.935 14.993 2.347 1.00 11.72 1YEB 654 ATOM 534 CA SER 65 0.542 15.019 1.925 1.00 12.69 1YEB 655 ATOM 535 C SER 65 -0.297 14.081 2.758 1.00 13.53 1YEB 656 ATOM 536 O SER 65 -1.459 14.445 3.030 1.00 16.24 1YEB 657 ATOM 537 CB SER 65 0.310 14.693 0.424 1.00 9.26 1YEB 658 ATOM 538 OG SER 65 -1.128 14.976 0.212 1.00 9.91 1YEB 659 ATOM 539 N GLU 66 0.231 12.924 3.099 1.00 15.53 1YEB 660 ATOM 540 CA GLU 66 -0.520 11.935 3.916 1.00 17.26 1YEB 661 ATOM 541 C GLU 66 -0.635 12.378 5.366 1.00 15.62 1YEB 662 ATOM 542 O GLU 66 -1.660 12.195 6.034 1.00 14.71 1YEB 663 ATOM 543 CB GLU 66 0.066 10.526 3.829 1.00 20.59 1YEB 664 ATOM 544 CG GLU 66 -0.202 9.488 4.890 1.00 24.31 1YEB 665 ATOM 545 CD GLU 66 -1.159 8.395 4.561 1.00 28.83 1YEB 666 ATOM 546 OE1 GLU 66 -2.259 8.623 4.013 1.00 31.25 1YEB 667 ATOM 547 OE2 GLU 66 -0.776 7.256 4.934 1.00 27.75 1YEB 668 ATOM 548 N TYR 67 0.450 12.944 5.875 1.00 15.80 1YEB 669 ATOM 549 CA TYR 67 0.503 13.425 7.282 1.00 14.13 1YEB 670 ATOM 550 C TYR 67 -0.521 14.512 7.524 1.00 12.45 1YEB 671 ATOM 551 O TYR 67 -1.284 14.506 8.542 1.00 12.69 1YEB 672 ATOM 552 CB TYR 67 1.936 13.878 7.636 1.00 14.35 1YEB 673 ATOM 553 CG TYR 67 2.088 14.408 9.050 1.00 14.37 1YEB 674 ATOM 554 CD1 TYR 67 2.331 15.777 9.307 1.00 12.98 1YEB 675 ATOM 555 CD2 TYR 67 2.008 13.552 10.157 1.00 15.32 1YEB 676 ATOM 556 CE1 TYR 67 2.494 16.245 10.608 1.00 12.05 1YEB 677 ATOM 557 CE2 TYR 67 2.141 14.035 11.462 1.00 13.41 1YEB 678 ATOM 558 CZ TYR 67 2.405 15.380 11.686 1.00 12.28 1YEB 679 ATOM 559 OH TYR 67 2.571 15.820 12.993 1.00 9.98 1YEB 680 ATOM 560 N LEU 68 -0.508 15.504 6.668 1.00 8.82 1YEB 681 ATOM 561 CA LEU 68 -1.456 16.626 6.791 1.00 9.19 1YEB 682 ATOM 562 C LEU 68 -2.886 16.195 6.523 1.00 9.80 1YEB 683 ATOM 563 O LEU 68 -3.872 16.886 6.862 1.00 8.45 1YEB 684 ATOM 564 CB LEU 68 -0.968 17.786 5.996 1.00 9.90 1YEB 685 ATOM 565 CG LEU 68 0.395 18.396 6.230 1.00 7.47 1YEB 686 ATOM 566 CD1 LEU 68 0.454 19.659 5.344 1.00 7.36 1YEB 687 ATOM 567 CD2 LEU 68 0.579 18.749 7.683 1.00 6.49 1YEB 688 ATOM 568 N THR 69 -3.043 14.989 5.948 1.00 11.04 1YEB 689 ATOM 569 CA THR 69 -4.455 14.551 5.729 1.00 10.39 1YEB 690 ATOM 570 C THR 69 -5.070 14.416 7.129 1.00 10.14 1YEB 691 ATOM 571 O THR 69 -6.178 14.899 7.455 1.00 8.25 1YEB 692 ATOM 572 CB THR 69 -4.488 13.283 4.809 1.00 9.08 1YEB 693 ATOM 573 OG1 THR 69 -4.077 13.753 3.470 1.00 13.32 1YEB 694 ATOM 574 CG2 THR 69 -5.898 12.671 4.704 1.00 7.82 1YEB 695 ATOM 575 N ASN 70 -4.294 13.805 8.016 1.00 9.46 1YEB 696 ATOM 576 CA ASN 70 -4.714 13.598 9.425 1.00 11.56 1YEB 697 ATOM 577 C ASN 70 -3.435 13.118 10.179 1.00 11.24 1YEB 698 ATOM 578 O ASN 70 -3.079 11.935 10.116 1.00 10.15 1YEB 699 ATOM 579 CB ASN 70 -5.869 12.655 9.661 1.00 13.82 1YEB 700 ATOM 580 CG ASN 70 -6.465 12.671 11.075 1.00 15.14 1YEB 701 ATOM 581 OD1 ASN 70 -5.791 12.365 12.061 1.00 15.66 1YEB 702 ATOM 582 ND2 ASN 70 -7.709 13.111 11.231 1.00 13.95 1YEB 703 ATOM 583 N PRO 71 -2.845 14.101 10.864 1.00 10.82 1YEB 704 ATOM 584 CA PRO 71 -1.597 13.891 11.591 1.00 9.50 1YEB 705 ATOM 585 C PRO 71 -1.594 12.725 12.552 1.00 11.10 1YEB 706 ATOM 586 O PRO 71 -0.669 11.872 12.597 1.00 11.28 1YEB 707 ATOM 587 CB PRO 71 -1.412 15.245 12.326 1.00 10.19 1YEB 708 ATOM 588 CG PRO 71 -2.097 16.255 11.401 1.00 9.09 1YEB 709 ATOM 589 CD PRO 71 -3.300 15.531 10.884 1.00 10.34 1YEB 710 ATOM 590 N LYS 72 -2.655 12.695 13.377 1.00 9.69 1 1YEB 711 ATOM 591 CA LYS 72 -2.718 11.580 14.356 1.00 14.08 1 1YEB 712 ATOM 592 C LYS 72 -2.987 10.252 13.700 1.00 13.71 1 1YEB 713 ATOM 593 O LYS 72 -2.447 9.193 14.159 1.00 14.84 1 1YEB 714 ATOM 594 CB LYS 72 -3.580 11.946 15.565 1.00 12.73 1 1YEB 715 ATOM 595 CG LYS 72 -3.129 13.282 16.202 1.00 17.35 1 1YEB 716 ATOM 596 CD LYS 72 -4.162 13.805 17.235 1.00 18.26 1 1YEB 717 ATOM 597 CE LYS 72 -3.627 15.099 17.903 1.00 18.67 1 1YEB 718 ATOM 598 NZ LYS 72 -3.726 14.919 19.371 1.00 21.91 1 1YEB 719 ATOM 599 N LYS 73 -3.731 10.180 12.606 1.00 16.01 1YEB 720 ATOM 600 CA LYS 73 -3.977 8.862 11.966 1.00 17.35 1YEB 721 ATOM 601 C LYS 73 -2.628 8.288 11.509 1.00 17.73 1YEB 722 ATOM 602 O LYS 73 -2.355 7.103 11.714 1.00 17.27 1YEB 723 ATOM 603 CB LYS 73 -4.948 8.900 10.815 1.00 20.28 1YEB 724 ATOM 604 CG LYS 73 -5.496 7.615 10.207 1.00 23.93 1YEB 725 ATOM 605 CD LYS 73 -5.501 6.346 11.081 1.00 24.24 1YEB 726 ATOM 606 CE LYS 73 -6.331 5.233 10.482 1.00 26.03 1YEB 727 ATOM 607 NZ LYS 73 -6.656 4.101 11.382 1.00 24.10 1YEB 728 ATOM 608 N TYR 74 -1.801 9.178 11.013 1.00 17.92 1YEB 729 ATOM 609 CA TYR 74 -0.447 8.897 10.487 1.00 16.87 1YEB 730 ATOM 610 C TYR 74 0.568 8.641 11.590 1.00 15.53 1YEB 731 ATOM 611 O TYR 74 1.382 7.711 11.455 1.00 13.46 1YEB 732 ATOM 612 CB TYR 74 0.005 10.038 9.545 1.00 16.76 1YEB 733 ATOM 613 CG TYR 74 1.235 9.699 8.722 1.00 18.08 1YEB 734 ATOM 614 CD1 TYR 74 1.163 8.854 7.611 1.00 17.93 1YEB 735 ATOM 615 CD2 TYR 74 2.477 10.261 9.031 1.00 19.63 1YEB 736 ATOM 616 CE1 TYR 74 2.281 8.561 6.835 1.00 18.45 1YEB 737 ATOM 617 CE2 TYR 74 3.638 9.980 8.280 1.00 20.24 1YEB 738 ATOM 618 CZ TYR 74 3.518 9.129 7.191 1.00 21.33 1YEB 739 ATOM 619 OH TYR 74 4.656 8.866 6.455 1.00 22.47 1YEB 740 ATOM 620 N ILE 75 0.546 9.486 12.627 1.00 13.75 1YEB 741 ATOM 621 CA ILE 75 1.431 9.346 13.768 1.00 11.71 1YEB 742 ATOM 622 C ILE 75 0.620 9.338 15.080 1.00 9.67 1YEB 743 ATOM 623 O ILE 75 0.565 10.310 15.820 1.00 9.34 1YEB 744 ATOM 624 CB ILE 75 2.663 10.323 13.844 1.00 11.80 1YEB 745 ATOM 625 CG1 ILE 75 3.336 10.498 12.488 1.00 14.39 1YEB 746 ATOM 626 CG2 ILE 75 3.662 9.852 14.931 1.00 8.89 1YEB 747 ATOM 627 CD1 ILE 75 4.393 11.586 12.330 1.00 12.89 1YEB 748 ATOM 628 N PRO 76 0.004 8.201 15.379 1.00 8.23 1YEB 749 ATOM 629 CA PRO 76 -0.738 8.017 16.627 1.00 8.13 1YEB 750 ATOM 630 C PRO 76 0.173 8.423 17.794 1.00 7.95 1YEB 751 ATOM 631 O PRO 76 1.373 8.022 17.781 1.00 8.05 1YEB 752 ATOM 632 CB PRO 76 -1.035 6.495 16.629 1.00 8.54 1YEB 753 ATOM 633 CG PRO 76 -1.180 6.200 15.125 1.00 9.51 1YEB 754 ATOM 634 CD PRO 76 0.062 6.953 14.565 1.00 10.73 1YEB 755 ATOM 635 N GLY 77 -0.343 9.157 18.760 1.00 8.93 1YEB 756 ATOM 636 CA GLY 77 0.475 9.557 19.920 1.00 9.90 1YEB 757 ATOM 637 C GLY 77 1.055 10.965 19.707 1.00 9.33 1YEB 758 ATOM 638 O GLY 77 1.368 11.694 20.681 1.00 7.90 1YEB 759 ATOM 639 N THR 78 1.149 11.387 18.450 1.00 7.46 1YEB 760 ATOM 640 CA THR 78 1.651 12.710 18.180 1.00 5.80 1YEB 761 ATOM 641 C THR 78 0.884 13.792 18.908 1.00 7.05 1YEB 762 ATOM 642 O THR 78 -0.355 13.687 18.926 1.00 7.86 1YEB 763 ATOM 643 CB THR 78 1.653 13.052 16.618 1.00 8.37 1YEB 764 ATOM 644 OG1 THR 78 2.549 14.202 16.641 1.00 2.84 1YEB 765 ATOM 645 CG2 THR 78 0.276 13.275 15.976 1.00 2.46 1YEB 766 ATOM 646 N LYS 79 1.608 14.803 19.393 1.00 8.15 1YEB 767 ATOM 647 CA LYS 79 1.001 15.906 20.108 1.00 10.47 1YEB 768 ATOM 648 C LYS 79 0.659 17.078 19.178 1.00 11.14 1YEB 769 ATOM 649 O LYS 79 0.160 18.101 19.714 1.00 13.45 1YEB 770 ATOM 650 CB LYS 79 1.701 16.342 21.412 1.00 12.07 1YEB 771 ATOM 651 CG LYS 79 3.080 16.974 21.127 1.00 11.97 1YEB 772 ATOM 652 CD LYS 79 3.638 17.776 22.317 1.00 11.77 1YEB 773 ATOM 653 CE LYS 79 5.165 17.860 22.172 1.00 12.87 1YEB 774 ATOM 654 NZ LYS 79 5.854 18.825 23.048 1.00 11.91 1YEB 775 ATOM 655 N MET 80 0.820 16.900 17.846 1.00 8.20 1YEB 776 ATOM 656 CA MET 80 0.387 18.049 16.994 1.00 5.60 1YEB 777 ATOM 657 C MET 80 -1.146 18.041 17.002 1.00 4.56 1YEB 778 ATOM 658 O MET 80 -1.707 17.051 16.516 1.00 2.00 1YEB 779 ATOM 659 CB MET 80 0.924 17.942 15.587 1.00 2.16 1YEB 780 ATOM 660 CG MET 80 0.429 19.007 14.676 1.00 4.75 1YEB 781 ATOM 661 SD MET 80 1.387 18.924 13.085 1.00 6.88 1YEB 782 ATOM 662 CE MET 80 0.101 19.434 11.956 1.00 5.40 1YEB 783 ATOM 663 N ALA 81 -1.716 19.094 17.507 1.00 3.98 1YEB 784 ATOM 664 CA ALA 81 -3.160 19.264 17.580 1.00 7.32 1YEB 785 ATOM 665 C ALA 81 -3.737 20.015 16.376 1.00 12.26 1YEB 786 ATOM 666 O ALA 81 -4.179 21.193 16.452 1.00 13.20 1YEB 787 ATOM 667 CB ALA 81 -3.577 19.921 18.862 1.00 2.00 1YEB 788 ATOM 668 N PHE 82 -3.808 19.309 15.265 1.00 15.45 1YEB 789 ATOM 669 CA PHE 82 -4.381 19.916 14.004 1.00 15.78 1YEB 790 ATOM 670 C PHE 82 -5.221 18.796 13.410 1.00 18.45 1YEB 791 ATOM 671 O PHE 82 -4.739 17.638 13.392 1.00 18.60 1YEB 792 ATOM 672 CB PHE 82 -3.287 20.505 13.168 1.00 14.89 1YEB 793 ATOM 673 CG PHE 82 -3.639 21.013 11.804 1.00 14.94 1YEB 794 ATOM 674 CD1 PHE 82 -3.374 20.197 10.689 1.00 16.96 1YEB 795 ATOM 675 CD2 PHE 82 -4.233 22.223 11.586 1.00 14.43 1YEB 796 ATOM 676 CE1 PHE 82 -3.651 20.625 9.384 1.00 14.16 1YEB 797 ATOM 677 CE2 PHE 82 -4.566 22.654 10.306 1.00 14.16 1YEB 798 ATOM 678 CZ PHE 82 -4.261 21.856 9.192 1.00 13.93 1YEB 799 ATOM 679 N GLY 83 -6.452 19.111 12.989 1.00 19.75 1YEB 800 ATOM 680 CA GLY 83 -7.336 18.049 12.441 1.00 19.75 1YEB 801 ATOM 681 C GLY 83 -6.796 17.533 11.116 1.00 21.83 1YEB 802 ATOM 682 O GLY 83 -6.903 16.328 10.808 1.00 22.05 1YEB 803 ATOM 683 N GLY 84 -6.258 18.451 10.296 1.00 20.67 1YEB 804 ATOM 684 CA GLY 84 -5.731 18.027 8.969 1.00 18.28 1YEB 805 ATOM 685 C GLY 84 -6.311 18.933 7.871 1.00 17.94 1YEB 806 ATOM 686 O GLY 84 -7.127 19.820 8.141 1.00 17.44 1YEB 807 ATOM 687 N LEU 85 -5.857 18.743 6.668 1.00 16.60 1YEB 808 ATOM 688 CA LEU 85 -6.258 19.461 5.446 1.00 15.72 1YEB 809 ATOM 689 C LEU 85 -6.865 18.326 4.567 1.00 14.93 1YEB 810 ATOM 690 O LEU 85 -6.108 17.528 4.034 1.00 14.01 1YEB 811 ATOM 691 CB LEU 85 -5.050 20.078 4.741 1.00 14.19 1YEB 812 ATOM 692 CG LEU 85 -4.736 21.524 5.118 1.00 14.26 1YEB 813 ATOM 693 CD1 LEU 85 -3.321 21.778 4.650 1.00 16.65 1YEB 814 ATOM 694 CD2 LEU 85 -5.752 22.464 4.508 1.00 10.17 1YEB 815 ATOM 695 N LYS 86 -8.168 18.380 4.522 1.00 14.21 1YEB 816 ATOM 696 CA LYS 86 -8.908 17.342 3.790 1.00 18.01 1YEB 817 ATOM 697 C LYS 86 -8.780 17.370 2.314 1.00 16.50 1YEB 818 ATOM 698 O LYS 86 -8.774 16.267 1.717 1.00 16.54 1YEB 819 ATOM 699 CB LYS 86 -10.348 17.284 4.339 1.00 21.71 1YEB 820 ATOM 700 CG LYS 86 -10.292 17.181 5.898 1.00 27.06 1YEB 821 ATOM 701 CD LYS 86 -9.361 16.037 6.329 1.00 30.82 1YEB 822 ATOM 702 CE LYS 86 -8.484 16.398 7.507 1.00 34.64 1YEB 823 ATOM 703 NZ LYS 86 -8.483 15.205 8.475 1.00 36.32 1YEB 824 ATOM 704 N LYS 87 -8.605 18.549 1.724 1.00 15.45 1YEB 825 ATOM 705 CA LYS 87 -8.493 18.638 0.270 1.00 15.14 1YEB 826 ATOM 706 C LYS 87 -7.035 18.583 -0.195 1.00 14.06 1YEB 827 ATOM 707 O LYS 87 -6.185 19.321 0.322 1.00 12.11 1YEB 828 ATOM 708 CB LYS 87 -9.136 19.919 -0.239 1.00 19.88 1YEB 829 ATOM 709 CG LYS 87 -10.642 19.734 -0.428 1.00 23.68 1YEB 830 ATOM 710 CD LYS 87 -11.456 20.620 0.428 1.00 27.60 1YEB 831 ATOM 711 CE LYS 87 -12.924 20.668 -0.002 1.00 29.70 1YEB 832 ATOM 712 NZ LYS 87 -13.516 21.816 0.754 1.00 33.99 1YEB 833 ATOM 713 N GLU 88 -6.891 17.721 -1.192 1.00 13.08 1YEB 834 ATOM 714 CA GLU 88 -5.624 17.485 -1.930 1.00 12.37 1YEB 835 ATOM 715 C GLU 88 -5.138 18.835 -2.479 1.00 11.73 1YEB 836 ATOM 716 O GLU 88 -3.990 19.301 -2.324 1.00 8.55 1YEB 837 ATOM 717 CB GLU 88 -5.937 16.585 -3.128 1.00 14.88 1YEB 838 ATOM 718 CG GLU 88 -4.846 15.809 -3.845 1.00 17.75 1YEB 839 ATOM 719 CD GLU 88 -5.230 15.201 -5.172 1.00 20.45 1YEB 840 ATOM 720 OE1 GLU 88 -6.304 14.742 -5.508 1.00 20.62 1YEB 841 ATOM 721 OE2 GLU 88 -4.282 15.223 -5.998 1.00 23.21 1YEB 842 ATOM 722 N LYS 89 -6.126 19.499 -3.111 1.00 11.47 1YEB 843 ATOM 723 CA LYS 89 -5.842 20.823 -3.716 1.00 11.77 1YEB 844 ATOM 724 C LYS 89 -5.133 21.657 -2.659 1.00 11.08 1YEB 845 ATOM 725 O LYS 89 -4.172 22.316 -2.973 1.00 12.20 1YEB 846 ATOM 726 CB LYS 89 -7.075 21.524 -4.237 1.00 14.44 1YEB 847 ATOM 727 CG LYS 89 -7.130 23.044 -3.956 1.00 20.96 1YEB 848 ATOM 728 CD LYS 89 -6.398 23.870 -4.982 1.00 26.27 1YEB 849 ATOM 729 CE LYS 89 -4.923 23.718 -5.191 1.00 28.04 1YEB 850 ATOM 730 NZ LYS 89 -4.569 23.657 -6.640 1.00 27.31 1YEB 851 ATOM 731 N ASP 90 -5.701 21.629 -1.450 1.00 11.74 1YEB 852 ATOM 732 CA ASP 90 -5.201 22.408 -0.314 1.00 9.85 1YEB 853 ATOM 733 C ASP 90 -3.791 21.997 0.132 1.00 9.05 1YEB 854 ATOM 734 O ASP 90 -2.960 22.872 0.522 1.00 4.86 1YEB 855 ATOM 735 CB ASP 90 -6.166 22.311 0.863 1.00 15.55 1YEB 856 ATOM 736 CG ASP 90 -7.253 23.359 0.837 1.00 17.94 1YEB 857 ATOM 737 OD1 ASP 90 -8.222 23.262 1.594 1.00 20.41 1YEB 858 ATOM 738 OD2 ASP 90 -7.110 24.296 0.014 1.00 17.57 1YEB 859 ATOM 739 N ARG 91 -3.646 20.690 0.065 1.00 6.37 1YEB 860 ATOM 740 CA ARG 91 -2.346 20.131 0.522 1.00 8.04 1YEB 861 ATOM 741 C ARG 91 -1.289 20.406 -0.558 1.00 7.95 1YEB 862 ATOM 742 O ARG 91 -0.099 20.558 -0.195 1.00 7.80 1YEB 863 ATOM 743 CB ARG 91 -2.438 18.667 0.889 1.00 8.56 1YEB 864 ATOM 744 CG ARG 91 -3.324 18.241 2.071 1.00 7.62 1YEB 865 ATOM 745 CD ARG 91 -3.184 16.766 2.330 1.00 8.42 1YEB 866 ATOM 746 NE ARG 91 -3.605 15.850 1.341 1.00 10.88 1YEB 867 ATOM 747 CZ ARG 91 -4.734 15.268 0.957 1.00 12.57 1YEB 868 ATOM 748 NH1 ARG 91 -4.712 14.432 -0.097 1.00 11.80 1YEB 869 ATOM 749 NH2 ARG 91 -5.936 15.395 1.529 1.00 10.80 1YEB 870 ATOM 750 N ASN 92 -1.745 20.403 -1.804 1.00 6.86 1YEB 871 ATOM 751 CA ASN 92 -0.839 20.624 -2.936 1.00 6.76 1YEB 872 ATOM 752 C ASN 92 -0.191 22.013 -2.910 1.00 7.65 1YEB 873 ATOM 753 O ASN 92 1.041 22.188 -3.096 1.00 8.65 1YEB 874 ATOM 754 CB ASN 92 -1.516 20.284 -4.267 1.00 10.17 1YEB 875 ATOM 755 CG ASN 92 -1.677 18.774 -4.487 1.00 7.34 1YEB 876 ATOM 756 OD1 ASN 92 -0.919 17.967 -3.924 1.00 12.20 1YEB 877 ATOM 757 ND2 ASN 92 -2.638 18.372 -5.293 1.00 8.46 1YEB 878 ATOM 758 N ASP 93 -1.025 22.984 -2.662 1.00 8.70 1YEB 879 ATOM 759 CA ASP 93 -0.699 24.420 -2.606 1.00 8.72 1YEB 880 ATOM 760 C ASP 93 0.320 24.609 -1.478 1.00 9.32 1YEB 881 ATOM 761 O ASP 93 1.412 25.204 -1.589 1.00 9.24 1YEB 882 ATOM 762 CB ASP 93 -1.980 25.220 -2.433 1.00 7.41 1YEB 883 ATOM 763 CG ASP 93 -2.822 25.422 -3.693 1.00 9.66 1YEB 884 ATOM 764 OD1 ASP 93 -2.346 25.182 -4.802 1.00 6.89 1YEB 885 ATOM 765 OD2 ASP 93 -3.979 25.849 -3.449 1.00 10.00 1YEB 886 ATOM 766 N LEU 94 -0.185 24.047 -0.337 1.00 7.42 1YEB 887 ATOM 767 CA LEU 94 0.654 24.167 0.876 1.00 5.60 1YEB 888 ATOM 768 C LEU 94 1.989 23.474 0.664 1.00 5.36 1YEB 889 ATOM 769 O LEU 94 3.012 24.104 0.993 1.00 4.16 1YEB 890 ATOM 770 CB LEU 94 -0.145 23.649 2.095 1.00 6.12 1YEB 891 ATOM 771 CG LEU 94 0.633 23.644 3.409 1.00 8.33 1YEB 892 ATOM 772 CD1 LEU 94 1.420 24.930 3.672 1.00 7.92 1YEB 893 ATOM 773 CD2 LEU 94 -0.331 23.327 4.539 1.00 8.42 1YEB 894 ATOM 774 N ILE 95 1.976 22.186 0.267 1.00 5.16 1YEB 895 ATOM 775 CA ILE 95 3.320 21.531 0.101 1.00 4.36 1YEB 896 ATOM 776 C ILE 95 4.143 22.292 -0.925 1.00 6.76 1YEB 897 ATOM 777 O ILE 95 5.380 22.319 -0.886 1.00 6.33 1YEB 898 ATOM 778 CB ILE 95 3.150 20.011 -0.124 1.00 6.80 1YEB 899 ATOM 779 CG1 ILE 95 2.461 19.462 1.195 1.00 6.04 1YEB 900 ATOM 780 CG2 ILE 95 4.430 19.197 -0.447 1.00 6.28 1YEB 901 ATOM 781 CD1 ILE 95 1.836 18.048 0.895 1.00 9.85 1YEB 902 ATOM 782 N THR 96 3.437 22.939 -1.885 1.00 6.41 1YEB 903 ATOM 783 CA THR 96 4.155 23.756 -2.877 1.00 7.24 1YEB 904 ATOM 784 C THR 96 5.031 24.790 -2.193 1.00 8.56 1YEB 905 ATOM 785 O THR 96 6.245 24.932 -2.371 1.00 9.73 1YEB 906 ATOM 786 CB THR 96 3.208 24.326 -4.000 1.00 3.04 1YEB 907 ATOM 787 OG1 THR 96 2.786 23.038 -4.677 1.00 4.53 1YEB 908 ATOM 788 CG2 THR 96 4.026 25.089 -5.091 1.00 2.00 1YEB 909 ATOM 789 N TYR 97 4.393 25.621 -1.379 1.00 10.25 1YEB 910 ATOM 790 CA TYR 97 4.991 26.662 -0.604 1.00 8.90 1YEB 911 ATOM 791 C TYR 97 6.119 26.156 0.318 1.00 10.99 1YEB 912 ATOM 792 O TYR 97 7.245 26.764 0.395 1.00 7.32 1YEB 913 ATOM 793 CB TYR 97 3.821 27.332 0.199 1.00 11.91 1YEB 914 ATOM 794 CG TYR 97 4.445 28.287 1.200 1.00 13.83 1YEB 915 ATOM 795 CD1 TYR 97 4.917 29.534 0.727 1.00 14.65 1YEB 916 ATOM 796 CD2 TYR 97 4.618 27.922 2.530 1.00 13.22 1YEB 917 ATOM 797 CE1 TYR 97 5.559 30.405 1.591 1.00 14.71 1YEB 918 ATOM 798 CE2 TYR 97 5.220 28.851 3.397 1.00 13.37 1YEB 919 ATOM 799 CZ TYR 97 5.696 30.053 2.928 1.00 14.32 1YEB 920 ATOM 800 OH TYR 97 6.359 30.901 3.778 1.00 14.68 1YEB 921 ATOM 801 N LEU 98 5.821 25.073 1.041 1.00 10.77 1YEB 922 ATOM 802 CA LEU 98 6.731 24.473 2.026 1.00 10.45 1YEB 923 ATOM 803 C LEU 98 8.045 24.092 1.404 1.00 13.68 1YEB 924 ATOM 804 O LEU 98 9.140 24.365 1.933 1.00 13.07 1YEB 925 ATOM 805 CB LEU 98 6.013 23.243 2.633 1.00 12.52 1YEB 926 ATOM 806 CG LEU 98 4.936 23.554 3.675 1.00 12.05 1YEB 927 ATOM 807 CD1 LEU 98 4.274 22.248 4.202 1.00 15.46 1YEB 928 ATOM 808 CD2 LEU 98 5.562 24.325 4.841 1.00 9.04 1YEB 929 ATOM 809 N LYS 99 7.889 23.356 0.294 1.00 11.78 1YEB 930 ATOM 810 CA LYS 99 9.026 22.891 -0.501 1.00 13.79 1YEB 931 ATOM 811 C LYS 99 9.903 24.116 -0.834 1.00 13.74 1YEB 932 ATOM 812 O LYS 99 11.121 24.031 -0.680 1.00 13.05 1YEB 933 ATOM 813 CB LYS 99 8.524 22.263 -1.841 1.00 16.16 1YEB 934 ATOM 814 CG LYS 99 8.262 20.763 -1.704 1.00 20.28 1YEB 935 ATOM 815 CD LYS 99 8.511 19.932 -2.918 1.00 22.22 1YEB 936 ATOM 816 CE LYS 99 7.506 20.175 -4.008 1.00 26.87 1YEB 937 ATOM 817 NZ LYS 99 7.782 19.328 -5.204 1.00 29.77 1YEB 938 ATOM 818 N LYS 100 9.280 25.225 -1.297 1.00 12.89 1YEB 939 ATOM 819 CA LYS 100 10.066 26.410 -1.598 1.00 13.68 1YEB 940 ATOM 820 C LYS 100 10.693 27.096 -0.375 1.00 12.75 1YEB 941 ATOM 821 O LYS 100 11.876 27.530 -0.419 1.00 11.44 1YEB 942 ATOM 822 CB LYS 100 9.201 27.498 -2.279 1.00 17.13 1YEB 943 ATOM 823 CG LYS 100 8.920 27.152 -3.719 1.00 20.14 1YEB 944 ATOM 824 CD LYS 100 8.914 28.397 -4.591 1.00 23.44 1YEB 945 ATOM 825 CE LYS 100 9.314 28.089 -6.051 1.00 24.70 1YEB 946 ATOM 826 NZ LYS 100 8.763 29.227 -6.882 1.00 26.31 1YEB 947 ATOM 827 N ALA 101 9.874 27.287 0.630 1.00 10.40 1YEB 948 ATOM 828 CA ALA 101 10.189 28.005 1.857 1.00 11.89 1YEB 949 ATOM 829 C ALA 101 11.069 27.281 2.837 1.00 12.89 1YEB 950 ATOM 830 O ALA 101 11.756 27.892 3.720 1.00 13.70 1YEB 951 ATOM 831 CB ALA 101 8.847 28.451 2.502 1.00 10.18 1YEB 952 ATOM 832 N CYS 102 11.030 25.955 2.788 1.00 13.22 1YEB 953 ATOM 833 CA CYS 102 11.818 25.144 3.710 1.00 14.66 1YEB 954 ATOM 834 C CYS 102 13.252 24.938 3.330 1.00 13.99 1YEB 955 ATOM 835 O CYS 102 13.954 24.386 4.160 1.00 13.97 1YEB 956 ATOM 836 CB CYS 102 11.133 23.731 3.866 1.00 14.29 1YEB 957 ATOM 837 SG CYS 102 9.718 24.129 4.993 1.00 17.34 1YEB 958 ATOM 838 N GLU 103 13.591 25.288 2.114 1.00 13.18 1YEB 959 ATOM 839 CA GLU 103 14.920 25.025 1.581 1.00 12.98 1YEB 960 ATOM 840 C GLU 103 15.993 26.045 1.931 1.00 11.98 1YEB 961 ATOM 841 O GLU 103 17.154 25.576 1.939 1.00 9.28 1YEB 962 ATOM 842 CB GLU 103 14.815 25.027 0.032 1.00 13.08 1YEB 963 ATOM 843 CG GLU 103 16.104 24.700 -0.678 1.00 17.77 1YEB 964 ATOM 844 CD GLU 103 16.719 23.375 -0.468 1.00 20.56 1YEB 965 ATOM 845 OE1 GLU 103 17.951 23.197 -0.443 1.00 24.24 1YEB 966 ATOM 846 OE2 GLU 103 15.877 22.489 -0.236 1.00 22.83 1YEB 967 ATOM 847 OXT GLU 103 15.673 27.253 2.019 1.00 9.86 1YEB 968 TER 848 GLU 103 END theseus_src/examples/d2pcbb_.pdb000644 000765 000765 00000203120 12153671503 020316 0ustar00theobaltheobal000000 000000 HEADER SCOP/ASTRAL domain d2pcbb_ [15869] 28-JUL-05 0000 REMARK 99 REMARK 99 ASTRAL ASTRAL-version: 1.69 REMARK 99 ASTRAL SCOP-sid: d2pcbb_ REMARK 99 ASTRAL SCOP-sun: 15869 REMARK 99 ASTRAL SCOP-sccs: a.3.1.1 REMARK 99 ASTRAL Source-PDB: 2pcb REMARK 99 ASTRAL Source-PDB-REVDAT: 15-JUL-93 REMARK 99 ASTRAL Region: b: REMARK 99 ASTRAL ASTRAL-SPACI: 0.07 REMARK 99 ASTRAL ASTRAL-AEROSPACI: 0.07 REMARK 99 ASTRAL Data-updated-release: 1.61 ATOM 2416 N GLY B 1 26.934 57.331 47.742 1.00 92.84 2PCB2607 ATOM 2417 CA GLY B 1 25.752 56.904 46.919 1.00 91.93 2PCB2608 ATOM 2418 C GLY B 1 24.838 56.135 47.868 1.00 91.32 2PCB2609 ATOM 2419 O GLY B 1 24.266 56.791 48.747 1.00 91.36 2PCB2610 ATOM 2420 N ASP B 2 24.771 54.818 47.723 1.00 91.41 2PCB2611 ATOM 2421 CA ASP B 2 23.947 54.025 48.621 1.00 92.94 2PCB2612 ATOM 2422 C ASP B 2 24.704 53.535 49.885 1.00 94.28 2PCB2613 ATOM 2423 O ASP B 2 25.905 53.353 50.049 1.00 94.99 2PCB2614 ATOM 2424 CB ASP B 2 23.240 52.827 47.982 1.00 90.71 2PCB2615 ATOM 2425 CG ASP B 2 23.370 52.739 46.496 1.00 89.64 2PCB2616 ATOM 2426 OD1 ASP B 2 24.242 53.390 45.924 1.00 88.95 2PCB2617 ATOM 2427 OD2 ASP B 2 22.579 51.974 45.911 1.00 90.99 2PCB2618 ATOM 2428 N VAL B 3 23.821 53.279 50.836 1.00 94.13 2PCB2619 ATOM 2429 CA VAL B 3 24.093 52.652 52.132 1.00 92.42 2PCB2620 ATOM 2430 C VAL B 3 23.708 51.188 51.754 1.00 89.46 2PCB2621 ATOM 2431 O VAL B 3 24.232 50.207 52.235 1.00 89.91 2PCB2622 ATOM 2432 CB VAL B 3 23.240 53.267 53.240 1.00 94.90 2PCB2623 ATOM 2433 CG1 VAL B 3 23.694 54.681 53.618 1.00 94.12 2PCB2624 ATOM 2434 CG2 VAL B 3 21.755 53.225 52.873 1.00 93.34 2PCB2625 ATOM 2435 N GLU B 4 22.777 51.207 50.797 1.00 85.86 2PCB2626 ATOM 2436 CA GLU B 4 22.308 49.966 50.216 1.00 84.84 2PCB2627 ATOM 2437 C GLU B 4 23.569 49.215 49.756 1.00 82.49 2PCB2628 ATOM 2438 O GLU B 4 24.019 48.210 50.317 1.00 83.10 2PCB2629 ATOM 2439 CB GLU B 4 21.465 50.143 48.956 1.00 89.96 2PCB2630 ATOM 2440 CG GLU B 4 20.820 48.804 48.524 1.00 99.94 2PCB2631 ATOM 2441 CD GLU B 4 19.698 48.309 49.399 1.00105.64 2PCB2632 ATOM 2442 OE1 GLU B 4 19.744 48.779 50.568 1.00108.97 2PCB2633 ATOM 2443 OE2 GLU B 4 18.785 47.503 49.028 1.00108.66 2PCB2634 ATOM 2444 N LYS B 5 24.113 49.810 48.702 1.00 79.03 2PCB2635 ATOM 2445 CA LYS B 5 25.348 49.262 48.110 1.00 74.79 2PCB2636 ATOM 2446 C LYS B 5 26.471 49.464 49.123 1.00 72.04 2PCB2637 ATOM 2447 O LYS B 5 27.448 48.692 49.157 1.00 73.69 2PCB2638 ATOM 2448 CB LYS B 5 25.705 49.885 46.785 1.00 73.27 2PCB2639 ATOM 2449 CG LYS B 5 25.194 49.157 45.535 1.00 70.63 2PCB2640 ATOM 2450 CD LYS B 5 25.594 49.962 44.295 1.00 69.98 2PCB2641 ATOM 2451 CE LYS B 5 24.980 49.439 43.020 1.00 68.17 2PCB2642 ATOM 2452 NZ LYS B 5 25.015 50.479 41.947 1.00 68.47 2PCB2643 ATOM 2453 N GLY B 6 26.335 50.480 49.954 1.00 67.60 2PCB2644 ATOM 2454 CA GLY B 6 27.407 50.739 50.926 1.00 64.10 2PCB2645 ATOM 2455 C GLY B 6 27.498 49.625 51.957 1.00 62.49 2PCB2646 ATOM 2456 O GLY B 6 28.585 49.408 52.533 1.00 63.54 2PCB2647 ATOM 2457 N LYS B 7 26.381 48.984 52.196 1.00 59.76 2PCB2648 ATOM 2458 CA LYS B 7 26.167 47.906 53.171 1.00 55.09 2PCB2649 ATOM 2459 C LYS B 7 26.954 46.668 52.803 1.00 53.08 2PCB2650 ATOM 2460 O LYS B 7 27.654 46.058 53.618 1.00 52.10 2PCB2651 ATOM 2461 CB LYS B 7 24.688 47.573 53.197 1.00 56.82 2PCB2652 ATOM 2462 CG LYS B 7 24.224 46.560 54.190 1.00 61.54 2PCB2653 ATOM 2463 CD LYS B 7 23.726 45.252 53.596 1.00 66.62 2PCB2654 ATOM 2464 CE LYS B 7 23.162 44.287 54.633 1.00 69.73 2PCB2655 ATOM 2465 NZ LYS B 7 23.856 42.963 54.598 1.00 69.08 2PCB2656 ATOM 2466 N LYS B 8 26.837 46.323 51.523 1.00 51.16 2PCB2657 ATOM 2467 CA LYS B 8 27.544 45.168 50.918 1.00 47.10 2PCB2658 ATOM 2468 C LYS B 8 29.060 45.291 51.121 1.00 44.62 2PCB2659 ATOM 2469 O LYS B 8 29.785 44.332 51.523 1.00 43.10 2PCB2660 ATOM 2470 CB LYS B 8 27.203 45.033 49.423 1.00 45.41 2PCB2661 ATOM 2471 CG LYS B 8 26.004 44.137 49.093 1.00 40.53 2PCB2662 ATOM 2472 CD LYS B 8 25.444 44.401 47.716 1.00 39.08 2PCB2663 ATOM 2473 CE LYS B 8 23.962 44.025 47.673 1.00 40.75 2PCB2664 ATOM 2474 NZ LYS B 8 23.741 42.640 48.155 1.00 38.85 2PCB2665 ATOM 2475 N ILE B 9 29.518 46.534 50.846 1.00 40.07 2PCB2666 ATOM 2476 CA ILE B 9 30.934 46.889 50.952 1.00 33.98 2PCB2667 ATOM 2477 C ILE B 9 31.504 46.507 52.320 1.00 33.57 2PCB2668 ATOM 2478 O ILE B 9 32.581 45.894 52.415 1.00 33.54 2PCB2669 ATOM 2479 CB ILE B 9 31.240 48.372 50.548 1.00 25.89 2PCB2670 ATOM 2480 CG1 ILE B 9 31.103 48.597 49.012 1.00 25.91 2PCB2671 ATOM 2481 CG2 ILE B 9 32.641 48.759 51.065 1.00 22.25 2PCB2672 ATOM 2482 CD1 ILE B 9 31.228 50.097 48.529 1.00 19.99 2PCB2673 ATOM 2483 N PHE B 10 30.734 46.862 53.328 1.00 32.62 2PCB2674 ATOM 2484 CA PHE B 10 31.066 46.710 54.728 1.00 33.40 2PCB2675 ATOM 2485 C PHE B 10 31.138 45.272 55.201 1.00 33.33 2PCB2676 ATOM 2486 O PHE B 10 32.065 44.847 55.923 1.00 31.87 2PCB2677 ATOM 2487 CB PHE B 10 30.152 47.562 55.648 1.00 35.31 2PCB2678 ATOM 2488 CG PHE B 10 30.587 47.474 57.076 1.00 38.96 2PCB2679 ATOM 2489 CD1 PHE B 10 30.330 46.303 57.813 1.00 40.91 2PCB2680 ATOM 2490 CD2 PHE B 10 31.293 48.513 57.674 1.00 38.89 2PCB2681 ATOM 2491 CE1 PHE B 10 30.700 46.110 59.141 1.00 36.68 2PCB2682 ATOM 2492 CE2 PHE B 10 31.655 48.360 59.040 1.00 41.71 2PCB2683 ATOM 2493 CZ PHE B 10 31.355 47.183 59.748 1.00 41.03 2PCB2684 ATOM 2494 N VAL B 11 30.095 44.552 54.810 1.00 33.00 2PCB2685 ATOM 2495 CA VAL B 11 30.045 43.102 55.225 1.00 31.53 2PCB2686 ATOM 2496 C VAL B 11 31.294 42.444 54.646 1.00 31.27 2PCB2687 ATOM 2497 O VAL B 11 32.120 41.778 55.300 1.00 28.08 2PCB2688 ATOM 2498 CB VAL B 11 28.678 42.592 54.769 1.00 33.42 2PCB2689 ATOM 2499 CG1 VAL B 11 28.693 41.165 54.264 1.00 31.96 2PCB2690 ATOM 2500 CG2 VAL B 11 27.517 42.785 55.730 1.00 28.71 2PCB2691 ATOM 2501 N GLN B 12 31.445 42.713 53.352 1.00 32.85 2PCB2692 ATOM 2502 CA GLN B 12 32.552 42.171 52.583 1.00 36.57 2PCB2693 ATOM 2503 C GLN B 12 33.959 42.538 52.978 1.00 40.80 2PCB2694 ATOM 2504 O GLN B 12 34.817 41.593 53.095 1.00 46.04 2PCB2695 ATOM 2505 CB GLN B 12 32.390 42.421 51.090 1.00 34.95 2PCB2696 ATOM 2506 CG GLN B 12 33.202 41.494 50.224 1.00 31.91 2PCB2697 ATOM 2507 CD GLN B 12 33.174 40.023 50.518 1.00 27.70 2PCB2698 ATOM 2508 OE1 GLN B 12 34.225 39.436 50.786 1.00 24.81 2PCB2699 ATOM 2509 NE2 GLN B 12 32.013 39.437 50.386 1.00 24.61 2PCB2700 ATOM 2510 N LYS B 13 34.301 43.808 53.169 1.00 40.23 2PCB2701 ATOM 2511 CA LYS B 13 35.709 44.105 53.465 1.00 35.25 2PCB2702 ATOM 2512 C LYS B 13 36.085 44.476 54.843 1.00 35.78 2PCB2703 ATOM 2513 O LYS B 13 37.325 44.643 54.983 1.00 34.86 2PCB2704 ATOM 2514 CB LYS B 13 36.075 45.295 52.533 1.00 31.34 2PCB2705 ATOM 2515 CG LYS B 13 35.630 44.858 51.116 1.00 29.44 2PCB2706 ATOM 2516 CD LYS B 13 36.004 45.941 50.127 1.00 30.47 2PCB2707 ATOM 2517 CE LYS B 13 36.369 45.366 48.786 1.00 30.62 2PCB2708 ATOM 2518 NZ LYS B 13 36.012 46.281 47.682 1.00 35.32 2PCB2709 ATOM 2519 N CYS B 14 35.159 44.639 55.767 1.00 38.40 2PCB2710 ATOM 2520 CA CYS B 14 35.425 45.122 57.124 1.00 39.95 2PCB2711 ATOM 2521 C CYS B 14 34.702 44.481 58.294 1.00 37.56 2PCB2712 ATOM 2522 O CYS B 14 35.324 44.474 59.381 1.00 36.98 2PCB2713 ATOM 2523 CB CYS B 14 35.132 46.644 57.281 1.00 44.20 2PCB2714 ATOM 2524 SG CYS B 14 34.311 47.413 55.860 1.00 49.92 2PCB2715 ATOM 2525 N ALA B 15 33.452 44.149 58.107 1.00 36.49 2PCB2716 ATOM 2526 CA ALA B 15 32.671 43.506 59.172 1.00 36.36 2PCB2717 ATOM 2527 C ALA B 15 33.513 42.350 59.720 1.00 38.70 2PCB2718 ATOM 2528 O ALA B 15 33.200 41.776 60.779 1.00 39.10 2PCB2719 ATOM 2529 CB ALA B 15 31.437 42.925 58.549 1.00 30.25 2PCB2720 ATOM 2530 N GLN B 16 34.584 41.941 59.018 1.00 39.98 2PCB2721 ATOM 2531 CA GLN B 16 35.283 40.778 59.638 1.00 41.59 2PCB2722 ATOM 2532 C GLN B 16 35.993 41.352 60.843 1.00 42.57 2PCB2723 ATOM 2533 O GLN B 16 36.452 40.567 61.694 1.00 43.04 2PCB2724 ATOM 2534 CB GLN B 16 36.115 39.887 58.780 1.00 45.19 2PCB2725 ATOM 2535 CG GLN B 16 36.665 40.501 57.513 1.00 54.44 2PCB2726 ATOM 2536 CD GLN B 16 35.480 41.028 56.700 1.00 60.67 2PCB2727 ATOM 2537 OE1 GLN B 16 34.327 40.783 57.068 1.00 64.88 2PCB2728 ATOM 2538 NE2 GLN B 16 35.747 41.734 55.614 1.00 64.02 2PCB2729 ATOM 2539 N CYS B 17 36.020 42.680 60.906 1.00 44.97 2PCB2730 ATOM 2540 CA CYS B 17 36.742 43.303 62.049 1.00 49.43 2PCB2731 ATOM 2541 C CYS B 17 36.129 44.330 62.950 1.00 47.79 2PCB2732 ATOM 2542 O CYS B 17 36.769 44.843 63.898 1.00 45.36 2PCB2733 ATOM 2543 CB CYS B 17 38.069 43.886 61.437 1.00 52.08 2PCB2734 ATOM 2544 SG CYS B 17 39.080 42.413 61.014 1.00 59.00 2PCB2735 ATOM 2545 N HIS B 18 34.896 44.685 62.703 1.00 48.67 2PCB2736 ATOM 2546 CA HIS B 18 34.256 45.746 63.440 1.00 49.07 2PCB2737 ATOM 2547 C HIS B 18 32.748 45.531 63.412 1.00 48.60 2PCB2738 ATOM 2548 O HIS B 18 32.204 45.058 62.437 1.00 48.83 2PCB2739 ATOM 2549 CB HIS B 18 34.438 47.119 62.703 1.00 53.32 2PCB2740 ATOM 2550 CG HIS B 18 35.815 47.607 62.407 1.00 56.72 2PCB2741 ATOM 2551 ND1 HIS B 18 36.875 47.676 63.282 1.00 57.68 2PCB2742 ATOM 2552 CD2 HIS B 18 36.301 48.143 61.239 1.00 57.45 2PCB2743 ATOM 2553 CE1 HIS B 18 37.938 48.183 62.675 1.00 57.64 2PCB2744 ATOM 2554 NE2 HIS B 18 37.611 48.494 61.448 1.00 57.10 2PCB2745 ATOM 2555 N THR B 19 32.225 46.013 64.483 1.00 50.80 2PCB2746 ATOM 2556 CA THR B 19 30.813 46.192 64.844 1.00 50.47 2PCB2747 ATOM 2557 C THR B 19 30.569 47.706 64.626 1.00 50.18 2PCB2748 ATOM 2558 O THR B 19 31.521 48.544 64.693 1.00 49.56 2PCB2749 ATOM 2559 CB THR B 19 30.557 45.750 66.334 1.00 47.38 2PCB2750 ATOM 2560 OG1 THR B 19 31.366 46.677 67.153 1.00 48.70 2PCB2751 ATOM 2561 CG2 THR B 19 30.903 44.301 66.680 1.00 41.96 2PCB2752 ATOM 2562 N VAL B 20 29.349 48.064 64.354 1.00 51.07 2PCB2753 ATOM 2563 CA VAL B 20 29.101 49.518 64.131 1.00 55.15 2PCB2754 ATOM 2564 C VAL B 20 28.246 50.147 65.207 1.00 58.79 2PCB2755 ATOM 2565 O VAL B 20 28.319 51.353 65.570 1.00 58.58 2PCB2756 ATOM 2566 CB VAL B 20 28.705 49.639 62.649 1.00 52.59 2PCB2757 ATOM 2567 CG1 VAL B 20 29.918 49.600 61.736 1.00 47.40 2PCB2758 ATOM 2568 CG2 VAL B 20 27.706 48.544 62.286 1.00 50.55 2PCB2759 ATOM 2569 N GLU B 21 27.396 49.356 65.833 1.00 63.86 2PCB2760 ATOM 2570 CA GLU B 21 26.481 49.761 66.905 1.00 67.05 2PCB2761 ATOM 2571 C GLU B 21 27.147 49.909 68.263 1.00 66.24 2PCB2762 ATOM 2572 O GLU B 21 28.010 49.111 68.661 1.00 66.37 2PCB2763 ATOM 2573 CB GLU B 21 25.335 48.744 67.110 1.00 70.15 2PCB2764 ATOM 2574 CG GLU B 21 25.692 47.278 67.151 1.00 77.10 2PCB2765 ATOM 2575 CD GLU B 21 26.341 46.668 65.945 1.00 84.01 2PCB2766 ATOM 2576 OE1 GLU B 21 26.176 47.106 64.772 1.00 88.99 2PCB2767 ATOM 2577 OE2 GLU B 21 27.069 45.656 66.172 1.00 87.14 2PCB2768 ATOM 2578 N LYS B 22 26.690 50.941 68.942 1.00 67.16 2PCB2769 ATOM 2579 CA LYS B 22 27.174 51.230 70.339 1.00 68.28 2PCB2770 ATOM 2580 C LYS B 22 26.866 49.938 71.091 1.00 66.33 2PCB2771 ATOM 2581 O LYS B 22 25.728 49.448 70.912 1.00 65.78 2PCB2772 ATOM 2582 CB LYS B 22 26.449 52.429 70.866 1.00 73.15 2PCB2773 ATOM 2583 CG LYS B 22 26.398 52.742 72.333 1.00 79.32 2PCB2774 ATOM 2584 CD LYS B 22 25.688 54.061 72.635 1.00 87.10 2PCB2775 ATOM 2585 CE LYS B 22 24.185 53.943 72.791 1.00 93.07 2PCB2776 ATOM 2586 NZ LYS B 22 23.488 55.264 72.953 1.00 96.17 2PCB2777 ATOM 2587 N GLY B 23 27.856 49.390 71.776 1.00 64.35 2PCB2778 ATOM 2588 CA GLY B 23 27.621 48.096 72.469 1.00 63.11 2PCB2779 ATOM 2589 C GLY B 23 27.849 46.981 71.434 1.00 63.04 2PCB2780 ATOM 2590 O GLY B 23 27.316 45.853 71.404 1.00 63.87 2PCB2781 ATOM 2591 N GLY B 24 28.674 47.416 70.497 1.00 61.61 2PCB2782 ATOM 2592 CA GLY B 24 29.090 46.444 69.445 1.00 62.34 2PCB2783 ATOM 2593 C GLY B 24 30.446 46.048 70.102 1.00 63.90 2PCB2784 ATOM 2594 O GLY B 24 31.203 46.975 70.434 1.00 63.06 2PCB2785 ATOM 2595 N LYS B 25 30.601 44.762 70.339 1.00 65.18 2PCB2786 ATOM 2596 CA LYS B 25 31.891 44.400 70.955 1.00 66.22 2PCB2787 ATOM 2597 C LYS B 25 32.921 44.806 69.886 1.00 65.01 2PCB2788 ATOM 2598 O LYS B 25 32.607 44.856 68.687 1.00 64.83 2PCB2789 ATOM 2599 CB LYS B 25 32.113 42.951 71.296 1.00 73.80 2PCB2790 ATOM 2600 CG LYS B 25 32.463 42.012 70.129 1.00 81.17 2PCB2791 ATOM 2601 CD LYS B 25 33.706 41.174 70.395 1.00 87.74 2PCB2792 ATOM 2602 CE LYS B 25 34.072 40.176 69.306 1.00 89.78 2PCB2793 ATOM 2603 NZ LYS B 25 35.324 39.432 69.661 1.00 88.90 2PCB2794 ATOM 2604 N HIS B 26 34.095 45.028 70.413 1.00 64.16 2PCB2795 ATOM 2605 CA HIS B 26 35.270 45.321 69.590 1.00 63.87 2PCB2796 ATOM 2606 C HIS B 26 35.870 43.920 69.274 1.00 62.80 2PCB2797 ATOM 2607 O HIS B 26 36.139 43.243 70.292 1.00 63.51 2PCB2798 ATOM 2608 CB HIS B 26 36.427 46.008 70.343 1.00 64.14 2PCB2799 ATOM 2609 CG HIS B 26 36.157 47.363 70.860 1.00 64.54 2PCB2800 ATOM 2610 ND1 HIS B 26 36.781 47.888 71.961 1.00 63.64 2PCB2801 ATOM 2611 CD2 HIS B 26 35.288 48.304 70.417 1.00 66.02 2PCB2802 ATOM 2612 CE1 HIS B 26 36.317 49.115 72.151 1.00 65.10 2PCB2803 ATOM 2613 NE2 HIS B 26 35.396 49.384 71.253 1.00 66.54 2PCB2804 ATOM 2614 N LYS B 27 36.058 43.633 68.019 1.00 61.19 2PCB2805 ATOM 2615 CA LYS B 27 36.740 42.324 67.678 1.00 59.74 2PCB2806 ATOM 2616 C LYS B 27 38.172 42.725 67.363 1.00 56.78 2PCB2807 ATOM 2617 O LYS B 27 38.713 43.523 68.183 1.00 54.40 2PCB2808 ATOM 2618 CB LYS B 27 35.981 41.606 66.600 1.00 62.18 2PCB2809 ATOM 2619 CG LYS B 27 34.937 42.551 65.930 1.00 64.37 2PCB2810 ATOM 2620 CD LYS B 27 33.701 42.584 66.838 1.00 67.33 2PCB2811 ATOM 2621 CE LYS B 27 32.919 41.275 66.622 1.00 69.25 2PCB2812 ATOM 2622 NZ LYS B 27 32.960 41.004 65.138 1.00 71.99 2PCB2813 ATOM 2623 N THR B 28 38.829 42.325 66.304 1.00 56.22 2PCB2814 ATOM 2624 CA THR B 28 40.205 42.819 66.062 1.00 57.95 2PCB2815 ATOM 2625 C THR B 28 40.205 44.356 65.917 1.00 59.76 2PCB2816 ATOM 2626 O THR B 28 41.296 44.992 65.969 1.00 60.14 2PCB2817 ATOM 2627 CB THR B 28 40.978 42.126 64.880 1.00 52.82 2PCB2818 ATOM 2628 OG1 THR B 28 40.763 40.706 65.017 1.00 54.50 2PCB2819 ATOM 2629 CG2 THR B 28 42.500 42.339 64.898 1.00 54.38 2PCB2820 ATOM 2630 N GLY B 29 39.024 44.924 65.760 1.00 59.84 2PCB2821 ATOM 2631 CA GLY B 29 38.768 46.347 65.602 1.00 59.53 2PCB2822 ATOM 2632 C GLY B 29 37.692 46.918 66.522 1.00 58.88 2PCB2823 ATOM 2633 O GLY B 29 36.699 46.266 66.933 1.00 59.49 2PCB2824 ATOM 2634 N PRO B 30 37.878 48.204 66.822 1.00 57.77 2PCB2825 ATOM 2635 CA PRO B 30 36.978 48.950 67.704 1.00 56.75 2PCB2826 ATOM 2636 C PRO B 30 35.548 48.939 67.241 1.00 55.41 2PCB2827 ATOM 2637 O PRO B 30 35.289 48.621 66.071 1.00 56.16 2PCB2828 ATOM 2638 CB PRO B 30 37.505 50.408 67.565 1.00 56.61 2PCB2829 ATOM 2639 CG PRO B 30 38.984 50.182 67.350 1.00 57.47 2PCB2830 ATOM 2640 CD PRO B 30 39.007 49.030 66.349 1.00 57.20 2PCB2831 ATOM 2641 N ASN B 31 34.643 49.346 68.106 1.00 53.86 2PCB2832 ATOM 2642 CA ASN B 31 33.227 49.468 67.619 1.00 53.44 2PCB2833 ATOM 2643 C ASN B 31 33.279 50.765 66.777 1.00 52.53 2PCB2834 ATOM 2644 O ASN B 31 34.109 51.632 67.131 1.00 51.66 2PCB2835 ATOM 2645 CB ASN B 31 32.234 49.444 68.752 1.00 49.74 2PCB2836 ATOM 2646 CG ASN B 31 30.966 50.213 68.425 1.00 47.41 2PCB2837 ATOM 2647 OD1 ASN B 31 30.794 50.689 67.289 1.00 42.89 2PCB2838 ATOM 2648 ND2 ASN B 31 30.116 50.349 69.434 1.00 48.87 2PCB2839 ATOM 2649 N LEU B 32 32.491 50.873 65.730 1.00 51.57 2PCB2840 ATOM 2650 CA LEU B 32 32.571 52.094 64.928 1.00 54.78 2PCB2841 ATOM 2651 C LEU B 32 31.465 53.111 65.099 1.00 59.42 2PCB2842 ATOM 2652 O LEU B 32 31.191 53.966 64.219 1.00 60.46 2PCB2843 ATOM 2653 CB LEU B 32 32.754 51.705 63.481 1.00 48.66 2PCB2844 ATOM 2654 CG LEU B 32 34.129 51.263 63.073 1.00 47.03 2PCB2845 ATOM 2655 CD1 LEU B 32 34.139 51.295 61.545 1.00 52.59 2PCB2846 ATOM 2656 CD2 LEU B 32 35.206 52.182 63.621 1.00 45.09 2PCB2847 ATOM 2657 N HIS B 33 30.824 52.994 66.237 1.00 63.09 2PCB2848 ATOM 2658 CA HIS B 33 29.736 53.971 66.552 1.00 65.14 2PCB2849 ATOM 2659 C HIS B 33 30.481 55.200 67.073 1.00 65.10 2PCB2850 ATOM 2660 O HIS B 33 31.564 55.064 67.682 1.00 64.89 2PCB2851 ATOM 2661 CB HIS B 33 28.793 53.363 67.592 1.00 68.49 2PCB2852 ATOM 2662 CG HIS B 33 27.812 54.344 68.131 1.00 72.17 2PCB2853 ATOM 2663 ND1 HIS B 33 27.933 54.961 69.348 1.00 73.90 2PCB2854 ATOM 2664 CD2 HIS B 33 26.677 54.820 67.559 1.00 73.91 2PCB2855 ATOM 2665 CE1 HIS B 33 26.892 55.773 69.494 1.00 75.80 2PCB2856 ATOM 2666 NE2 HIS B 33 26.111 55.715 68.427 1.00 74.32 2PCB2857 ATOM 2667 N GLY B 34 29.961 56.365 66.812 1.00 64.81 2PCB2858 ATOM 2668 CA GLY B 34 30.636 57.572 67.319 1.00 69.03 2PCB2859 ATOM 2669 C GLY B 34 31.819 57.963 66.444 1.00 71.54 2PCB2860 ATOM 2670 O GLY B 34 32.751 58.642 66.928 1.00 70.70 2PCB2861 ATOM 2671 N LEU B 35 31.730 57.548 65.179 1.00 73.45 2PCB2862 ATOM 2672 CA LEU B 35 32.754 57.842 64.185 1.00 73.97 2PCB2863 ATOM 2673 C LEU B 35 32.720 59.294 63.710 1.00 74.42 2PCB2864 ATOM 2674 O LEU B 35 33.586 60.066 64.150 1.00 74.48 2PCB2865 ATOM 2675 CB LEU B 35 32.675 56.843 63.003 1.00 72.66 2PCB2866 ATOM 2676 CG LEU B 35 34.022 56.846 62.245 1.00 69.95 2PCB2867 ATOM 2677 CD1 LEU B 35 35.052 56.254 63.200 1.00 68.50 2PCB2868 ATOM 2678 CD2 LEU B 35 33.921 56.026 60.990 1.00 69.98 2PCB2869 ATOM 2679 N PHE B 36 31.791 59.617 62.831 1.00 75.76 2PCB2870 ATOM 2680 CA PHE B 36 31.624 60.982 62.278 1.00 77.02 2PCB2871 ATOM 2681 C PHE B 36 31.514 62.004 63.440 1.00 77.46 2PCB2872 ATOM 2682 O PHE B 36 30.588 62.070 64.282 1.00 75.63 2PCB2873 ATOM 2683 CB PHE B 36 30.491 61.048 61.258 1.00 75.47 2PCB2874 ATOM 2684 CG PHE B 36 30.590 60.144 60.079 1.00 74.63 2PCB2875 ATOM 2685 CD1 PHE B 36 30.470 58.763 60.226 1.00 75.37 2PCB2876 ATOM 2686 CD2 PHE B 36 30.782 60.667 58.800 1.00 75.43 2PCB2877 ATOM 2687 CE1 PHE B 36 30.546 57.892 59.132 1.00 74.86 2PCB2878 ATOM 2688 CE2 PHE B 36 30.884 59.826 57.696 1.00 75.86 2PCB2879 ATOM 2689 CZ PHE B 36 30.770 58.442 57.850 1.00 75.74 2PCB2880 ATOM 2690 N GLY B 37 32.552 62.844 63.472 1.00 77.01 2PCB2881 ATOM 2691 CA GLY B 37 32.735 63.878 64.485 1.00 76.65 2PCB2882 ATOM 2692 C GLY B 37 33.447 63.305 65.714 1.00 76.75 2PCB2883 ATOM 2693 O GLY B 37 33.022 63.531 66.863 1.00 76.50 2PCB2884 ATOM 2694 N ARG B 38 34.505 62.545 65.487 1.00 78.05 2PCB2885 ATOM 2695 CA ARG B 38 35.337 61.971 66.533 1.00 80.09 2PCB2886 ATOM 2696 C ARG B 38 36.797 61.838 66.041 1.00 79.62 2PCB2887 ATOM 2697 O ARG B 38 37.187 61.833 64.876 1.00 76.88 2PCB2888 ATOM 2698 CB ARG B 38 34.918 60.714 67.254 1.00 84.44 2PCB2889 ATOM 2699 CG ARG B 38 34.263 60.897 68.620 1.00 90.80 2PCB2890 ATOM 2700 CD ARG B 38 32.773 60.754 68.516 1.00 97.07 2PCB2891 ATOM 2701 NE ARG B 38 32.070 60.606 69.760 1.00102.82 2PCB2892 ATOM 2702 CZ ARG B 38 30.783 60.531 70.048 1.00105.74 2PCB2893 ATOM 2703 NH1 ARG B 38 29.818 60.460 69.129 1.00107.25 2PCB2894 ATOM 2704 NH2 ARG B 38 30.336 60.514 71.320 1.00107.89 2PCB2895 ATOM 2705 N LYS B 39 37.584 61.761 67.112 1.00 80.22 2PCB2896 ATOM 2706 CA LYS B 39 39.039 61.665 66.997 1.00 81.77 2PCB2897 ATOM 2707 C LYS B 39 39.510 60.231 66.866 1.00 82.36 2PCB2898 ATOM 2708 O LYS B 39 38.781 59.229 67.002 1.00 82.91 2PCB2899 ATOM 2709 CB LYS B 39 39.651 62.451 68.153 1.00 82.79 2PCB2900 ATOM 2710 CG LYS B 39 40.955 63.190 67.788 1.00 83.04 2PCB2901 ATOM 2711 CD LYS B 39 41.115 64.470 68.587 1.00 79.98 2PCB2902 ATOM 2712 CE LYS B 39 40.497 65.638 67.823 1.00 78.83 2PCB2903 ATOM 2713 NZ LYS B 39 41.650 66.306 67.129 1.00 80.82 2PCB2904 ATOM 2714 N THR B 40 40.790 60.098 66.570 1.00 81.89 2PCB2905 ATOM 2715 CA THR B 40 41.486 58.840 66.358 1.00 80.70 2PCB2906 ATOM 2716 C THR B 40 41.817 58.118 67.641 1.00 79.52 2PCB2907 ATOM 2717 O THR B 40 42.149 58.749 68.631 1.00 78.01 2PCB2908 ATOM 2718 CB THR B 40 42.847 59.163 65.585 1.00 79.65 2PCB2909 ATOM 2719 OG1 THR B 40 43.545 60.045 66.501 1.00 80.25 2PCB2910 ATOM 2720 CG2 THR B 40 42.564 59.836 64.245 1.00 79.87 2PCB2911 ATOM 2721 N GLY B 41 41.791 56.804 67.548 1.00 81.12 2PCB2912 ATOM 2722 CA GLY B 41 42.126 56.017 68.751 1.00 84.44 2PCB2913 ATOM 2723 C GLY B 41 41.093 56.483 69.777 1.00 87.90 2PCB2914 ATOM 2724 O GLY B 41 41.442 56.593 70.944 1.00 89.37 2PCB2915 ATOM 2725 N GLN B 42 39.883 56.713 69.315 1.00 91.42 2PCB2916 ATOM 2726 CA GLN B 42 38.755 57.173 70.132 1.00 95.23 2PCB2917 ATOM 2727 C GLN B 42 37.887 56.207 70.927 1.00 95.77 2PCB2918 ATOM 2728 O GLN B 42 37.367 56.575 72.022 1.00 95.97 2PCB2919 ATOM 2729 CB GLN B 42 37.759 57.979 69.222 1.00 98.53 2PCB2920 ATOM 2730 CG GLN B 42 37.372 59.277 69.933 1.00102.56 2PCB2921 ATOM 2731 CD GLN B 42 38.619 60.129 70.123 1.00104.92 2PCB2922 ATOM 2732 OE1 GLN B 42 38.693 61.032 70.950 1.00107.05 2PCB2923 ATOM 2733 NE2 GLN B 42 39.630 59.782 69.319 1.00105.99 2PCB2924 ATOM 2734 N ALA B 43 37.606 55.022 70.425 1.00 95.28 2PCB2925 ATOM 2735 CA ALA B 43 36.768 53.988 71.004 1.00 93.80 2PCB2926 ATOM 2736 C ALA B 43 37.189 53.532 72.398 1.00 93.04 2PCB2927 ATOM 2737 O ALA B 43 38.254 52.894 72.545 1.00 94.00 2PCB2928 ATOM 2738 CB ALA B 43 36.704 52.768 70.071 1.00 92.35 2PCB2929 ATOM 2739 N PRO B 44 36.324 53.832 73.359 1.00 90.67 2PCB2930 ATOM 2740 CA PRO B 44 36.525 53.449 74.756 1.00 89.48 2PCB2931 ATOM 2741 C PRO B 44 36.415 51.932 74.908 1.00 88.40 2PCB2932 ATOM 2742 O PRO B 44 35.323 51.379 74.696 1.00 87.72 2PCB2933 ATOM 2743 CB PRO B 44 35.403 54.174 75.500 1.00 89.45 2PCB2934 ATOM 2744 CG PRO B 44 34.308 54.293 74.480 1.00 88.87 2PCB2935 ATOM 2745 CD PRO B 44 35.058 54.558 73.186 1.00 90.27 2PCB2936 ATOM 2746 N GLY B 45 37.544 51.339 75.247 1.00 88.14 2PCB2937 ATOM 2747 CA GLY B 45 37.803 49.936 75.484 1.00 87.77 2PCB2938 ATOM 2748 C GLY B 45 38.837 49.226 74.633 1.00 87.67 2PCB2939 ATOM 2749 O GLY B 45 39.207 48.060 74.901 1.00 86.44 2PCB2940 ATOM 2750 N PHE B 46 39.341 49.879 73.588 1.00 88.80 2PCB2941 ATOM 2751 CA PHE B 46 40.279 49.336 72.601 1.00 87.96 2PCB2942 ATOM 2752 C PHE B 46 41.737 49.735 72.823 1.00 87.13 2PCB2943 ATOM 2753 O PHE B 46 42.152 50.859 73.098 1.00 87.95 2PCB2944 ATOM 2754 CB PHE B 46 39.910 49.636 71.147 1.00 87.58 2PCB2945 ATOM 2755 CG PHE B 46 40.634 48.933 70.043 1.00 84.07 2PCB2946 ATOM 2756 CD1 PHE B 46 40.407 47.584 69.795 1.00 82.75 2PCB2947 ATOM 2757 CD2 PHE B 46 41.509 49.636 69.214 1.00 83.32 2PCB2948 ATOM 2758 CE1 PHE B 46 41.044 46.930 68.754 1.00 81.22 2PCB2949 ATOM 2759 CE2 PHE B 46 42.169 48.996 68.170 1.00 80.89 2PCB2950 ATOM 2760 CZ PHE B 46 41.926 47.636 67.950 1.00 80.60 2PCB2951 ATOM 2761 N THR B 47 42.490 48.676 72.558 1.00 85.25 2PCB2952 ATOM 2762 CA THR B 47 43.956 48.781 72.760 1.00 82.28 2PCB2953 ATOM 2763 C THR B 47 44.625 49.333 71.536 1.00 79.65 2PCB2954 ATOM 2764 O THR B 47 45.433 48.670 70.862 1.00 78.42 2PCB2955 ATOM 2765 CB THR B 47 44.390 47.434 73.463 1.00 82.36 2PCB2956 ATOM 2766 OG1 THR B 47 45.698 47.692 74.055 1.00 80.49 2PCB2957 ATOM 2767 CG2 THR B 47 44.219 46.152 72.655 1.00 78.41 2PCB2958 ATOM 2768 N TYR B 48 44.273 50.596 71.261 1.00 77.26 2PCB2959 ATOM 2769 CA TYR B 48 44.843 51.383 70.164 1.00 76.59 2PCB2960 ATOM 2770 C TYR B 48 46.376 51.377 70.201 1.00 78.90 2PCB2961 ATOM 2771 O TYR B 48 47.011 50.872 71.160 1.00 79.94 2PCB2962 ATOM 2772 CB TYR B 48 44.375 52.850 70.330 1.00 70.73 2PCB2963 ATOM 2773 CG TYR B 48 43.088 53.090 69.600 1.00 69.51 2PCB2964 ATOM 2774 CD1 TYR B 48 43.065 53.232 68.201 1.00 68.13 2PCB2965 ATOM 2775 CD2 TYR B 48 41.887 53.144 70.294 1.00 67.32 2PCB2966 ATOM 2776 CE1 TYR B 48 41.846 53.418 67.535 1.00 67.14 2PCB2967 ATOM 2777 CE2 TYR B 48 40.675 53.320 69.628 1.00 65.76 2PCB2968 ATOM 2778 CZ TYR B 48 40.637 53.462 68.244 1.00 64.57 2PCB2969 ATOM 2779 OH TYR B 48 39.419 53.675 67.637 1.00 54.87 2PCB2970 ATOM 2780 N THR B 49 46.987 51.933 69.170 1.00 79.44 2PCB2971 ATOM 2781 CA THR B 49 48.445 52.080 69.015 1.00 79.00 2PCB2972 ATOM 2782 C THR B 49 48.701 53.597 69.004 1.00 80.35 2PCB2973 ATOM 2783 O THR B 49 47.959 54.268 68.267 1.00 81.38 2PCB2974 ATOM 2784 CB THR B 49 49.067 51.428 67.732 1.00 77.14 2PCB2975 ATOM 2785 OG1 THR B 49 48.497 52.156 66.589 1.00 74.24 2PCB2976 ATOM 2786 CG2 THR B 49 48.887 49.913 67.641 1.00 75.08 2PCB2977 ATOM 2787 N ASP B 50 49.634 54.067 69.786 1.00 82.23 2PCB2978 ATOM 2788 CA ASP B 50 50.033 55.473 69.981 1.00 82.34 2PCB2979 ATOM 2789 C ASP B 50 49.748 56.252 68.665 1.00 80.80 2PCB2980 ATOM 2790 O ASP B 50 49.095 57.287 68.633 1.00 79.12 2PCB2981 ATOM 2791 CB ASP B 50 51.507 55.654 70.356 1.00 86.04 2PCB2982 ATOM 2792 CG ASP B 50 52.251 54.403 70.769 1.00 89.02 2PCB2983 ATOM 2793 OD1 ASP B 50 52.691 53.568 69.950 1.00 87.89 2PCB2984 ATOM 2794 OD2 ASP B 50 52.396 54.245 72.015 1.00 93.10 2PCB2985 ATOM 2795 N ALA B 51 50.345 55.577 67.693 1.00 78.38 2PCB2986 ATOM 2796 CA ALA B 51 50.338 55.927 66.285 1.00 76.08 2PCB2987 ATOM 2797 C ALA B 51 48.940 56.364 65.891 1.00 76.40 2PCB2988 ATOM 2798 O ALA B 51 48.773 57.438 65.252 1.00 77.95 2PCB2989 ATOM 2799 CB ALA B 51 51.007 54.777 65.554 1.00 68.80 2PCB2990 ATOM 2800 N ASN B 52 47.915 55.670 66.341 1.00 76.74 2PCB2991 ATOM 2801 CA ASN B 52 46.495 55.870 66.058 1.00 75.46 2PCB2992 ATOM 2802 C ASN B 52 45.825 57.063 66.732 1.00 73.23 2PCB2993 ATOM 2803 O ASN B 52 45.354 57.953 65.987 1.00 69.11 2PCB2994 ATOM 2804 CB ASN B 52 45.722 54.539 66.256 1.00 79.31 2PCB2995 ATOM 2805 CG ASN B 52 44.622 54.328 65.224 1.00 81.07 2PCB2996 ATOM 2806 OD1 ASN B 52 44.686 53.414 64.371 1.00 82.02 2PCB2997 ATOM 2807 ND2 ASN B 52 43.593 55.177 65.269 1.00 80.86 2PCB2998 ATOM 2808 N LYS B 53 45.740 57.016 68.052 1.00 72.53 2PCB2999 ATOM 2809 CA LYS B 53 45.123 58.033 68.900 1.00 72.44 2PCB3000 ATOM 2810 C LYS B 53 45.700 59.415 68.492 1.00 72.26 2PCB3001 ATOM 2811 O LYS B 53 45.089 60.465 68.438 1.00 70.17 2PCB3002 ATOM 2812 CB LYS B 53 45.564 58.024 70.348 1.00 73.61 2PCB3003 ATOM 2813 CG LYS B 53 45.436 56.866 71.281 1.00 75.41 2PCB3004 ATOM 2814 CD LYS B 53 46.789 56.553 71.968 1.00 72.26 2PCB3005 ATOM 2815 CE LYS B 53 47.389 55.275 71.419 1.00 67.44 2PCB3006 ATOM 2816 NZ LYS B 53 46.851 55.028 70.045 1.00 64.46 2PCB3007 ATOM 2817 N ASN B 54 47.001 59.200 68.335 1.00 74.36 2PCB3008 ATOM 2818 CA ASN B 54 47.894 60.325 67.995 1.00 76.28 2PCB3009 ATOM 2819 C ASN B 54 47.728 60.776 66.583 1.00 75.31 2PCB3010 ATOM 2820 O ASN B 54 48.093 61.956 66.345 1.00 76.92 2PCB3011 ATOM 2821 CB ASN B 54 49.242 60.049 68.639 1.00 81.18 2PCB3012 ATOM 2822 CG ASN B 54 49.048 59.802 70.140 1.00 84.48 2PCB3013 ATOM 2823 OD1 ASN B 54 49.990 59.755 70.938 1.00 88.25 2PCB3014 ATOM 2824 ND2 ASN B 54 47.784 59.639 70.531 1.00 86.85 2PCB3015 ATOM 2825 N LYS B 55 47.132 60.047 65.645 1.00 74.02 2PCB3016 ATOM 2826 CA LYS B 55 46.959 60.707 64.302 1.00 72.74 2PCB3017 ATOM 2827 C LYS B 55 46.249 62.059 64.597 1.00 72.76 2PCB3018 ATOM 2828 O LYS B 55 46.344 63.064 63.878 1.00 71.20 2PCB3019 ATOM 2829 CB LYS B 55 46.169 59.894 63.315 1.00 66.33 2PCB3020 ATOM 2830 CG LYS B 55 46.270 60.216 61.852 1.00 61.31 2PCB3021 ATOM 2831 CD LYS B 55 45.883 61.600 61.388 1.00 58.22 2PCB3022 ATOM 2832 CE LYS B 55 46.438 61.910 60.005 1.00 57.55 2PCB3023 ATOM 2833 NZ LYS B 55 47.892 61.560 59.901 1.00 52.60 2PCB3024 ATOM 2834 N GLY B 56 45.515 62.027 65.701 1.00 73.01 2PCB3025 ATOM 2835 CA GLY B 56 44.716 63.100 66.261 1.00 73.83 2PCB3026 ATOM 2836 C GLY B 56 43.807 63.844 65.298 1.00 71.85 2PCB3027 ATOM 2837 O GLY B 56 43.918 65.078 65.071 1.00 72.28 2PCB3028 ATOM 2838 N ILE B 57 42.851 63.123 64.732 1.00 69.62 2PCB3029 ATOM 2839 CA ILE B 57 41.969 63.843 63.788 1.00 69.84 2PCB3030 ATOM 2840 C ILE B 57 40.543 63.328 63.906 1.00 71.12 2PCB3031 ATOM 2841 O ILE B 57 40.133 62.285 64.446 1.00 69.86 2PCB3032 ATOM 2842 CB ILE B 57 42.650 64.041 62.414 1.00 67.40 2PCB3033 ATOM 2843 CG1 ILE B 57 42.555 62.774 61.509 1.00 67.70 2PCB3034 ATOM 2844 CG2 ILE B 57 44.149 64.459 62.520 1.00 63.70 2PCB3035 ATOM 2845 CD1 ILE B 57 41.110 62.449 61.018 1.00 65.95 2PCB3036 ATOM 2846 N THR B 58 39.723 64.244 63.422 1.00 71.94 2PCB3037 ATOM 2847 CA THR B 58 38.263 64.123 63.423 1.00 73.33 2PCB3038 ATOM 2848 C THR B 58 37.951 63.147 62.306 1.00 73.27 2PCB3039 ATOM 2849 O THR B 58 38.623 63.201 61.269 1.00 73.01 2PCB3040 ATOM 2850 CB THR B 58 37.651 65.559 63.267 1.00 77.66 2PCB3041 ATOM 2851 OG1 THR B 58 37.505 66.126 64.617 1.00 75.52 2PCB3042 ATOM 2852 CG2 THR B 58 36.382 65.652 62.414 1.00 81.42 2PCB3043 ATOM 2853 N TRP B 59 36.995 62.313 62.602 1.00 73.87 2PCB3044 ATOM 2854 CA TRP B 59 36.579 61.245 61.630 1.00 74.55 2PCB3045 ATOM 2855 C TRP B 59 35.394 61.764 60.859 1.00 74.44 2PCB3046 ATOM 2856 O TRP B 59 34.224 61.748 61.245 1.00 71.90 2PCB3047 ATOM 2857 CB TRP B 59 36.567 59.978 62.476 1.00 73.62 2PCB3048 ATOM 2858 CG TRP B 59 37.912 59.291 62.517 1.00 73.06 2PCB3049 ATOM 2859 CD1 TRP B 59 38.607 58.690 63.531 1.00 71.60 2PCB3050 ATOM 2860 CD2 TRP B 59 38.720 59.119 61.329 1.00 73.21 2PCB3051 ATOM 2861 NE1 TRP B 59 39.777 58.134 63.057 1.00 70.03 2PCB3052 ATOM 2862 CE2 TRP B 59 39.860 58.393 61.714 1.00 72.34 2PCB3053 ATOM 2863 CE3 TRP B 59 38.528 59.509 59.997 1.00 76.20 2PCB3054 ATOM 2864 CZ2 TRP B 59 40.833 58.083 60.776 1.00 74.37 2PCB3055 ATOM 2865 CZ3 TRP B 59 39.484 59.189 59.061 1.00 76.84 2PCB3056 ATOM 2866 CH2 TRP B 59 40.636 58.498 59.467 1.00 76.79 2PCB3057 ATOM 2867 N LYS B 60 35.753 62.308 59.701 1.00 77.84 2PCB3058 ATOM 2868 CA LYS B 60 34.804 62.996 58.795 1.00 83.52 2PCB3059 ATOM 2869 C LYS B 60 34.812 62.537 57.350 1.00 84.55 2PCB3060 ATOM 2870 O LYS B 60 35.850 62.060 56.864 1.00 85.09 2PCB3061 ATOM 2871 CB LYS B 60 35.132 64.488 58.912 1.00 87.50 2PCB3062 ATOM 2872 CG LYS B 60 34.158 65.504 58.331 1.00 91.60 2PCB3063 ATOM 2873 CD LYS B 60 34.808 66.898 58.307 1.00 96.66 2PCB3064 ATOM 2874 CE LYS B 60 34.123 67.900 57.415 1.00 98.38 2PCB3065 ATOM 2875 NZ LYS B 60 34.502 67.837 55.983 1.00 97.77 2PCB3066 ATOM 2876 N GLU B 61 33.693 62.690 56.642 1.00 86.15 2PCB3067 ATOM 2877 CA GLU B 61 33.435 62.301 55.270 1.00 88.34 2PCB3068 ATOM 2878 C GLU B 61 34.733 62.200 54.462 1.00 89.27 2PCB3069 ATOM 2879 O GLU B 61 35.341 61.125 54.283 1.00 91.61 2PCB3070 ATOM 2880 CB GLU B 61 32.576 63.191 54.378 1.00 90.21 2PCB3071 ATOM 2881 CG GLU B 61 31.078 63.014 54.309 1.00 97.20 2PCB3072 ATOM 2882 CD GLU B 61 30.322 63.427 55.558 1.00100.97 2PCB3073 ATOM 2883 OE1 GLU B 61 30.872 63.908 56.584 1.00101.08 2PCB3074 ATOM 2884 OE2 GLU B 61 29.079 63.245 55.456 1.00102.33 2PCB3075 ATOM 2885 N GLU B 62 35.062 63.403 53.981 1.00 87.93 2PCB3076 ATOM 2886 CA GLU B 62 36.308 63.466 53.169 1.00 86.42 2PCB3077 ATOM 2887 C GLU B 62 37.413 62.819 53.976 1.00 84.33 2PCB3078 ATOM 2888 O GLU B 62 38.011 61.813 53.441 1.00 84.77 2PCB3079 ATOM 2889 CB GLU B 62 36.430 64.786 52.495 1.00 87.11 2PCB3080 ATOM 2890 CG GLU B 62 36.751 64.971 51.049 1.00 90.31 2PCB3081 ATOM 2891 CD GLU B 62 36.120 64.472 49.812 1.00 91.63 2PCB3082 ATOM 2892 OE1 GLU B 62 34.906 64.293 49.531 1.00 89.57 2PCB3083 ATOM 2893 OE2 GLU B 62 36.982 64.217 48.889 1.00 90.24 2PCB3084 ATOM 2894 N THR B 63 37.687 63.139 55.234 1.00 80.46 2PCB3085 ATOM 2895 CA THR B 63 38.749 62.452 55.998 1.00 78.18 2PCB3086 ATOM 2896 C THR B 63 38.771 60.939 55.679 1.00 76.20 2PCB3087 ATOM 2897 O THR B 63 39.842 60.327 55.447 1.00 77.89 2PCB3088 ATOM 2898 CB THR B 63 38.687 62.626 57.562 1.00 77.48 2PCB3089 ATOM 2899 OG1 THR B 63 37.837 63.764 57.843 1.00 79.89 2PCB3090 ATOM 2900 CG2 THR B 63 40.060 62.785 58.223 1.00 76.19 2PCB3091 ATOM 2901 N LEU B 64 37.590 60.336 55.732 1.00 70.21 2PCB3092 ATOM 2902 CA LEU B 64 37.487 58.910 55.400 1.00 63.18 2PCB3093 ATOM 2903 C LEU B 64 37.884 58.867 53.927 1.00 61.72 2PCB3094 ATOM 2904 O LEU B 64 38.974 58.319 53.683 1.00 60.88 2PCB3095 ATOM 2905 CB LEU B 64 36.109 58.417 55.726 1.00 55.07 2PCB3096 ATOM 2906 CG LEU B 64 35.687 58.530 57.195 1.00 48.94 2PCB3097 ATOM 2907 CD1 LEU B 64 34.439 57.695 57.310 1.00 43.15 2PCB3098 ATOM 2908 CD2 LEU B 64 36.851 58.096 58.080 1.00 44.06 2PCB3099 ATOM 2909 N MET B 65 37.093 59.473 53.065 1.00 60.35 2PCB3100 ATOM 2910 CA MET B 65 37.467 59.475 51.641 1.00 62.52 2PCB3101 ATOM 2911 C MET B 65 38.981 59.410 51.374 1.00 65.58 2PCB3102 ATOM 2912 O MET B 65 39.317 58.902 50.267 1.00 66.71 2PCB3103 ATOM 2913 CB MET B 65 37.029 60.658 50.792 1.00 56.81 2PCB3104 ATOM 2914 CG MET B 65 35.595 60.655 50.427 1.00 55.70 2PCB3105 ATOM 2915 SD MET B 65 35.230 59.384 49.265 1.00 57.13 2PCB3106 ATOM 2916 CE MET B 65 33.540 59.884 48.812 1.00 55.22 2PCB3107 ATOM 2917 N GLU B 66 39.830 59.958 52.218 1.00 67.33 2PCB3108 ATOM 2918 CA GLU B 66 41.287 59.927 52.000 1.00 67.60 2PCB3109 ATOM 2919 C GLU B 66 41.815 58.560 52.456 1.00 65.26 2PCB3110 ATOM 2920 O GLU B 66 42.375 57.777 51.685 1.00 65.39 2PCB3111 ATOM 2921 CB GLU B 66 42.060 60.959 52.840 1.00 76.47 2PCB3112 ATOM 2922 CG GLU B 66 43.592 60.982 52.754 1.00 82.06 2PCB3113 ATOM 2923 CD GLU B 66 44.421 62.166 53.143 1.00 83.14 2PCB3114 ATOM 2924 OE1 GLU B 66 44.101 63.031 54.018 1.00 86.23 2PCB3115 ATOM 2925 OE2 GLU B 66 45.542 62.226 52.559 1.00 80.03 2PCB3116 ATOM 2926 N TYR B 67 41.625 58.383 53.741 1.00 63.09 2PCB3117 ATOM 2927 CA TYR B 67 41.970 57.213 54.557 1.00 60.11 2PCB3118 ATOM 2928 C TYR B 67 41.705 55.916 53.788 1.00 57.79 2PCB3119 ATOM 2929 O TYR B 67 42.528 55.009 53.657 1.00 55.95 2PCB3120 ATOM 2930 CB TYR B 67 41.063 57.231 55.826 1.00 56.96 2PCB3121 ATOM 2931 CG TYR B 67 41.257 56.123 56.798 1.00 54.96 2PCB3122 ATOM 2932 CD1 TYR B 67 42.569 55.781 57.104 1.00 56.54 2PCB3123 ATOM 2933 CD2 TYR B 67 40.245 55.376 57.426 1.00 56.21 2PCB3124 ATOM 2934 CE1 TYR B 67 42.872 54.754 58.007 1.00 57.42 2PCB3125 ATOM 2935 CE2 TYR B 67 40.540 54.336 58.335 1.00 54.79 2PCB3126 ATOM 2936 CZ TYR B 67 41.864 54.027 58.640 1.00 53.23 2PCB3127 ATOM 2937 OH TYR B 67 42.343 53.105 59.517 1.00 45.45 2PCB3128 ATOM 2938 N LEU B 68 40.463 55.894 53.307 1.00 56.68 2PCB3129 ATOM 2939 CA LEU B 68 39.963 54.722 52.570 1.00 58.30 2PCB3130 ATOM 2940 C LEU B 68 40.817 54.398 51.367 1.00 62.45 2PCB3131 ATOM 2941 O LEU B 68 40.878 53.181 50.989 1.00 64.89 2PCB3132 ATOM 2942 CB LEU B 68 38.444 54.753 52.507 1.00 45.63 2PCB3133 ATOM 2943 CG LEU B 68 37.755 54.742 53.890 1.00 38.30 2PCB3134 ATOM 2944 CD1 LEU B 68 36.274 54.603 53.748 1.00 28.26 2PCB3135 ATOM 2945 CD2 LEU B 68 38.342 53.683 54.806 1.00 35.48 2PCB3136 ATOM 2946 N GLU B 69 41.548 55.379 50.814 1.00 63.02 2PCB3137 ATOM 2947 CA GLU B 69 42.448 55.008 49.710 1.00 62.41 2PCB3138 ATOM 2948 C GLU B 69 43.601 54.207 50.339 1.00 60.28 2PCB3139 ATOM 2949 O GLU B 69 43.815 53.047 49.989 1.00 59.94 2PCB3140 ATOM 2950 CB GLU B 69 43.011 56.158 48.922 1.00 68.90 2PCB3141 ATOM 2951 CG GLU B 69 43.685 55.838 47.595 1.00 77.62 2PCB3142 ATOM 2952 CD GLU B 69 45.154 55.561 47.546 1.00 82.05 2PCB3143 ATOM 2953 OE1 GLU B 69 45.785 54.590 48.034 1.00 83.12 2PCB3144 ATOM 2954 OE2 GLU B 69 45.766 56.456 46.883 1.00 86.19 2PCB3145 ATOM 2955 N ASN B 70 44.276 54.796 51.317 1.00 58.52 2PCB3146 ATOM 2956 CA ASN B 70 45.441 54.130 51.909 1.00 56.71 2PCB3147 ATOM 2957 C ASN B 70 45.704 54.198 53.402 1.00 56.02 2PCB3148 ATOM 2958 O ASN B 70 46.618 54.907 53.909 1.00 55.39 2PCB3149 ATOM 2959 CB ASN B 70 46.629 54.753 51.138 1.00 54.27 2PCB3150 ATOM 2960 CG ASN B 70 47.868 53.896 51.244 1.00 53.54 2PCB3151 ATOM 2961 OD1 ASN B 70 48.149 53.180 52.218 1.00 53.40 2PCB3152 ATOM 2962 ND2 ASN B 70 48.627 54.027 50.164 1.00 55.22 2PCB3153 ATOM 2963 N PRO B 71 44.974 53.367 54.141 1.00 53.44 2PCB3154 ATOM 2964 CA PRO B 71 45.107 53.324 55.592 1.00 52.82 2PCB3155 ATOM 2965 C PRO B 71 46.536 53.409 56.093 1.00 53.43 2PCB3156 ATOM 2966 O PRO B 71 46.858 54.012 57.158 1.00 51.08 2PCB3157 ATOM 2967 CB PRO B 71 44.419 52.001 55.918 1.00 52.34 2PCB3158 ATOM 2968 CG PRO B 71 43.314 51.941 54.903 1.00 51.77 2PCB3159 ATOM 2969 CD PRO B 71 43.899 52.505 53.631 1.00 52.05 2PCB3160 ATOM 2970 N LYS B 72 47.419 52.757 55.342 1.00 54.85 2PCB3161 ATOM 2971 CA LYS B 72 48.842 52.710 55.787 1.00 56.63 2PCB3162 ATOM 2972 C LYS B 72 49.403 54.119 55.627 1.00 57.12 2PCB3163 ATOM 2973 O LYS B 72 49.853 54.687 56.629 1.00 57.79 2PCB3164 ATOM 2974 CB LYS B 72 49.692 51.656 55.119 1.00 55.92 2PCB3165 ATOM 2975 CG LYS B 72 49.393 51.463 53.622 1.00 56.64 2PCB3166 ATOM 2976 CD LYS B 72 50.366 50.510 52.965 1.00 59.49 2PCB3167 ATOM 2977 CE LYS B 72 50.603 49.293 53.842 1.00 64.71 2PCB3168 ATOM 2978 NZ LYS B 72 50.547 48.008 53.078 1.00 66.35 2PCB3169 ATOM 2979 N LYS B 73 49.283 54.588 54.411 1.00 56.99 2PCB3170 ATOM 2980 CA LYS B 73 49.719 55.904 53.957 1.00 59.61 2PCB3171 ATOM 2981 C LYS B 73 49.333 56.963 54.981 1.00 62.08 2PCB3172 ATOM 2982 O LYS B 73 50.247 57.552 55.614 1.00 63.24 2PCB3173 ATOM 2983 CB LYS B 73 49.166 56.237 52.581 1.00 60.33 2PCB3174 ATOM 2984 CG LYS B 73 49.332 57.607 51.993 1.00 59.83 2PCB3175 ATOM 2985 CD LYS B 73 49.850 57.663 50.581 1.00 60.13 2PCB3176 ATOM 2986 CE LYS B 73 48.890 57.583 49.449 1.00 60.17 2PCB3177 ATOM 2987 NZ LYS B 73 48.964 56.357 48.608 1.00 59.21 2PCB3178 ATOM 2988 N TYR B 74 48.038 57.153 55.152 1.00 64.00 2PCB3179 ATOM 2989 CA TYR B 74 47.399 58.127 56.033 1.00 64.61 2PCB3180 ATOM 2990 C TYR B 74 47.710 58.014 57.523 1.00 63.73 2PCB3181 ATOM 2991 O TYR B 74 47.402 58.977 58.255 1.00 62.70 2PCB3182 ATOM 2992 CB TYR B 74 45.884 58.063 55.914 1.00 69.38 2PCB3183 ATOM 2993 CG TYR B 74 45.083 59.229 56.381 1.00 77.68 2PCB3184 ATOM 2994 CD1 TYR B 74 44.617 59.389 57.683 1.00 82.47 2PCB3185 ATOM 2995 CD2 TYR B 74 44.661 60.189 55.448 1.00 80.91 2PCB3186 ATOM 2996 CE1 TYR B 74 43.801 60.477 58.048 1.00 86.22 2PCB3187 ATOM 2997 CE2 TYR B 74 43.848 61.258 55.793 1.00 83.28 2PCB3188 ATOM 2998 CZ TYR B 74 43.421 61.421 57.098 1.00 86.47 2PCB3189 ATOM 2999 OH TYR B 74 42.648 62.502 57.437 1.00 89.07 2PCB3190 ATOM 3000 N ILE B 75 48.250 56.889 57.929 1.00 62.77 2PCB3191 ATOM 3001 CA ILE B 75 48.578 56.670 59.314 1.00 63.32 2PCB3192 ATOM 3002 C ILE B 75 49.585 55.533 59.461 1.00 68.33 2PCB3193 ATOM 3003 O ILE B 75 49.097 54.394 59.534 1.00 69.99 2PCB3194 ATOM 3004 CB ILE B 75 47.306 56.260 60.154 1.00 58.13 2PCB3195 ATOM 3005 CG1 ILE B 75 46.153 57.205 59.811 1.00 56.28 2PCB3196 ATOM 3006 CG2 ILE B 75 47.691 56.090 61.649 1.00 53.09 2PCB3197 ATOM 3007 CD1 ILE B 75 44.828 57.147 60.582 1.00 49.82 2PCB3198 ATOM 3008 N PRO B 76 50.844 55.907 59.532 1.00 71.06 2PCB3199 ATOM 3009 CA PRO B 76 51.988 55.012 59.739 1.00 71.79 2PCB3200 ATOM 3010 C PRO B 76 51.777 54.081 60.928 1.00 72.26 2PCB3201 ATOM 3011 O PRO B 76 50.907 54.369 61.763 1.00 74.42 2PCB3202 ATOM 3012 CB PRO B 76 53.156 55.952 60.049 1.00 71.88 2PCB3203 ATOM 3013 CG PRO B 76 52.458 57.235 60.470 1.00 72.11 2PCB3204 ATOM 3014 CD PRO B 76 51.312 57.322 59.456 1.00 71.56 2PCB3205 ATOM 3015 N GLY B 77 52.522 53.012 60.995 1.00 71.35 2PCB3206 ATOM 3016 CA GLY B 77 52.526 51.958 61.975 1.00 69.76 2PCB3207 ATOM 3017 C GLY B 77 51.227 51.550 62.610 1.00 68.09 2PCB3208 ATOM 3018 O GLY B 77 51.194 51.579 63.857 1.00 68.81 2PCB3209 ATOM 3019 N THR B 78 50.203 51.153 61.889 1.00 68.33 2PCB3210 ATOM 3020 CA THR B 78 48.910 50.769 62.498 1.00 69.93 2PCB3211 ATOM 3021 C THR B 78 48.666 49.264 62.418 1.00 71.60 2PCB3212 ATOM 3022 O THR B 78 49.524 48.623 61.779 1.00 72.66 2PCB3213 ATOM 3023 CB THR B 78 47.684 51.466 61.781 1.00 68.17 2PCB3214 ATOM 3024 OG1 THR B 78 46.473 50.929 62.418 1.00 64.46 2PCB3215 ATOM 3025 CG2 THR B 78 47.766 51.206 60.273 1.00 66.76 2PCB3216 ATOM 3026 N LYS B 79 47.553 48.813 63.003 1.00 71.45 2PCB3217 ATOM 3027 CA LYS B 79 47.182 47.391 63.025 1.00 70.91 2PCB3218 ATOM 3028 C LYS B 79 46.079 47.033 62.005 1.00 67.03 2PCB3219 ATOM 3029 O LYS B 79 45.813 45.843 61.722 1.00 66.23 2PCB3220 ATOM 3030 CB LYS B 79 46.711 46.815 64.351 1.00 76.42 2PCB3221 ATOM 3031 CG LYS B 79 46.695 47.656 65.606 1.00 81.23 2PCB3222 ATOM 3032 CD LYS B 79 45.549 47.299 66.566 1.00 80.91 2PCB3223 ATOM 3033 CE LYS B 79 45.717 47.895 67.950 1.00 78.78 2PCB3224 ATOM 3034 NZ LYS B 79 45.299 49.315 67.987 1.00 77.05 2PCB3225 ATOM 3035 N MET B 80 45.419 48.069 61.535 1.00 62.97 2PCB3226 ATOM 3036 CA MET B 80 44.369 47.818 60.530 1.00 60.06 2PCB3227 ATOM 3037 C MET B 80 45.149 47.507 59.238 1.00 60.90 2PCB3228 ATOM 3038 O MET B 80 45.793 48.382 58.649 1.00 62.87 2PCB3229 ATOM 3039 CB MET B 80 43.360 48.892 60.316 1.00 53.02 2PCB3230 ATOM 3040 CG MET B 80 42.576 48.872 59.020 1.00 45.32 2PCB3231 ATOM 3041 SD MET B 80 41.227 50.019 59.338 1.00 46.55 2PCB3232 ATOM 3042 CE MET B 80 40.990 50.785 57.731 1.00 38.13 2PCB3233 ATOM 3043 N ILE B 81 45.054 46.234 58.917 1.00 60.49 2PCB3234 ATOM 3044 CA ILE B 81 45.567 45.520 57.767 1.00 54.38 2PCB3235 ATOM 3045 C ILE B 81 44.358 45.466 56.787 1.00 49.14 2PCB3236 ATOM 3046 O ILE B 81 43.524 44.581 56.795 1.00 48.89 2PCB3237 ATOM 3047 CB ILE B 81 46.075 44.051 57.968 1.00 55.24 2PCB3238 ATOM 3048 CG1 ILE B 81 46.752 43.801 59.321 1.00 59.36 2PCB3239 ATOM 3049 CG2 ILE B 81 47.006 43.620 56.797 1.00 54.55 2PCB3240 ATOM 3050 CD1 ILE B 81 48.082 44.549 59.638 1.00 58.71 2PCB3241 ATOM 3051 N PHE B 82 44.333 46.512 56.037 1.00 44.77 2PCB3242 ATOM 3052 CA PHE B 82 43.332 46.662 54.949 1.00 42.54 2PCB3243 ATOM 3053 C PHE B 82 44.120 47.464 53.927 1.00 44.67 2PCB3244 ATOM 3054 O PHE B 82 45.009 48.265 54.331 1.00 48.50 2PCB3245 ATOM 3055 CB PHE B 82 42.015 47.112 55.547 1.00 35.05 2PCB3246 ATOM 3056 CG PHE B 82 41.061 47.615 54.503 1.00 29.50 2PCB3247 ATOM 3057 CD1 PHE B 82 40.276 46.734 53.773 1.00 27.74 2PCB3248 ATOM 3058 CD2 PHE B 82 41.051 48.951 54.158 1.00 31.43 2PCB3249 ATOM 3059 CE1 PHE B 82 39.493 47.155 52.726 1.00 27.64 2PCB3250 ATOM 3060 CE2 PHE B 82 40.233 49.419 53.127 1.00 34.20 2PCB3251 ATOM 3061 CZ PHE B 82 39.445 48.548 52.389 1.00 31.48 2PCB3252 ATOM 3062 N ALA B 83 44.033 47.272 52.659 1.00 45.93 2PCB3253 ATOM 3063 CA ALA B 83 44.795 48.046 51.663 1.00 49.50 2PCB3254 ATOM 3064 C ALA B 83 43.997 49.216 51.116 1.00 52.29 2PCB3255 ATOM 3065 O ALA B 83 44.192 49.706 49.963 1.00 53.43 2PCB3256 ATOM 3066 CB ALA B 83 45.075 47.064 50.497 1.00 53.36 2PCB3257 ATOM 3067 N GLY B 84 43.009 49.661 51.881 1.00 54.55 2PCB3258 ATOM 3068 CA GLY B 84 42.131 50.745 51.365 1.00 55.88 2PCB3259 ATOM 3069 C GLY B 84 41.446 50.226 50.077 1.00 57.30 2PCB3260 ATOM 3070 O GLY B 84 41.719 49.234 49.403 1.00 55.83 2PCB3261 ATOM 3071 N ILE B 85 40.393 50.964 49.825 1.00 60.52 2PCB3262 ATOM 3072 CA ILE B 85 39.515 50.876 48.656 1.00 62.15 2PCB3263 ATOM 3073 C ILE B 85 40.206 51.963 47.801 1.00 63.74 2PCB3264 ATOM 3074 O ILE B 85 40.739 52.860 48.501 1.00 64.47 2PCB3265 ATOM 3075 CB ILE B 85 38.029 51.212 48.881 1.00 59.85 2PCB3266 ATOM 3076 CG1 ILE B 85 37.394 50.276 49.941 1.00 56.10 2PCB3267 ATOM 3077 CG2 ILE B 85 37.260 51.168 47.516 1.00 62.56 2PCB3268 ATOM 3078 CD1 ILE B 85 35.949 50.712 50.274 1.00 55.41 2PCB3269 ATOM 3079 N LYS B 86 40.255 51.790 46.505 1.00 64.60 2PCB3270 ATOM 3080 CA LYS B 86 41.050 52.851 45.798 1.00 65.01 2PCB3271 ATOM 3081 C LYS B 86 40.112 53.745 45.040 1.00 64.67 2PCB3272 ATOM 3082 O LYS B 86 40.383 54.968 44.990 1.00 64.52 2PCB3273 ATOM 3083 CB LYS B 86 42.250 52.281 45.109 1.00 66.03 2PCB3274 ATOM 3084 CG LYS B 86 43.291 51.549 45.937 1.00 66.44 2PCB3275 ATOM 3085 CD LYS B 86 42.846 50.406 46.824 1.00 66.30 2PCB3276 ATOM 3086 CE LYS B 86 42.159 49.233 46.174 1.00 62.78 2PCB3277 ATOM 3087 NZ LYS B 86 42.536 47.952 46.833 1.00 62.31 2PCB3278 ATOM 3088 N LYS B 87 39.019 53.170 44.591 1.00 65.65 2PCB3279 ATOM 3089 CA LYS B 87 37.979 53.903 43.854 1.00 68.29 2PCB3280 ATOM 3090 C LYS B 87 37.357 55.007 44.720 1.00 69.52 2PCB3281 ATOM 3091 O LYS B 87 37.635 55.105 45.928 1.00 70.53 2PCB3282 ATOM 3092 CB LYS B 87 36.865 53.009 43.334 1.00 66.61 2PCB3283 ATOM 3093 CG LYS B 87 37.346 51.835 42.480 1.00 64.00 2PCB3284 ATOM 3094 CD LYS B 87 36.222 51.387 41.554 1.00 64.68 2PCB3285 ATOM 3095 CE LYS B 87 35.678 52.587 40.770 1.00 65.77 2PCB3286 ATOM 3096 NZ LYS B 87 34.463 52.140 40.026 1.00 69.37 2PCB3287 ATOM 3097 N LYS B 88 36.520 55.822 44.068 1.00 69.82 2PCB3288 ATOM 3098 CA LYS B 88 35.868 56.913 44.818 1.00 70.31 2PCB3289 ATOM 3099 C LYS B 88 34.398 56.549 45.010 1.00 68.12 2PCB3290 ATOM 3100 O LYS B 88 33.916 56.723 46.142 1.00 68.56 2PCB3291 ATOM 3101 CB LYS B 88 36.057 58.314 44.316 1.00 74.37 2PCB3292 ATOM 3102 CG LYS B 88 36.946 59.196 45.224 1.00 77.32 2PCB3293 ATOM 3103 CD LYS B 88 36.555 60.670 45.057 1.00 81.68 2PCB3294 ATOM 3104 CE LYS B 88 37.640 61.630 45.511 1.00 84.16 2PCB3295 ATOM 3105 NZ LYS B 88 37.698 62.851 44.638 1.00 84.72 2PCB3296 ATOM 3106 N THR B 89 33.790 56.030 43.980 1.00 65.73 2PCB3297 ATOM 3107 CA THR B 89 32.399 55.602 44.047 1.00 66.38 2PCB3298 ATOM 3108 C THR B 89 32.136 54.736 45.286 1.00 65.76 2PCB3299 ATOM 3109 O THR B 89 31.271 55.038 46.124 1.00 66.67 2PCB3300 ATOM 3110 CB THR B 89 32.002 54.747 42.770 1.00 70.82 2PCB3301 ATOM 3111 OG1 THR B 89 32.536 55.422 41.591 1.00 72.48 2PCB3302 ATOM 3112 CG2 THR B 89 30.496 54.420 42.666 1.00 70.65 2PCB3303 ATOM 3113 N GLU B 90 32.837 53.628 45.379 1.00 63.22 2PCB3304 ATOM 3114 CA GLU B 90 32.673 52.680 46.483 1.00 61.92 2PCB3305 ATOM 3115 C GLU B 90 33.232 53.186 47.799 1.00 61.71 2PCB3306 ATOM 3116 O GLU B 90 32.810 52.714 48.891 1.00 61.20 2PCB3307 ATOM 3117 CB GLU B 90 33.382 51.410 46.086 1.00 63.97 2PCB3308 ATOM 3118 CG GLU B 90 33.532 50.259 47.047 1.00 59.79 2PCB3309 ATOM 3119 CD GLU B 90 34.591 49.260 46.645 1.00 56.25 2PCB3310 ATOM 3120 OE1 GLU B 90 34.536 48.971 45.431 1.00 51.60 2PCB3311 ATOM 3121 OE2 GLU B 90 35.380 48.867 47.518 1.00 56.30 2PCB3312 ATOM 3122 N ARG B 91 34.191 54.104 47.706 1.00 59.57 2PCB3313 ATOM 3123 CA ARG B 91 34.726 54.730 48.956 1.00 57.98 2PCB3314 ATOM 3124 C ARG B 91 33.583 55.645 49.423 1.00 58.08 2PCB3315 ATOM 3125 O ARG B 91 33.180 55.771 50.564 1.00 59.19 2PCB3316 ATOM 3126 CB ARG B 91 36.010 55.482 48.732 1.00 53.53 2PCB3317 ATOM 3127 CG ARG B 91 37.084 55.305 49.782 1.00 52.67 2PCB3318 ATOM 3128 CD ARG B 91 38.472 55.092 49.352 1.00 50.79 2PCB3319 ATOM 3129 NE ARG B 91 39.304 56.198 49.013 1.00 51.33 2PCB3320 ATOM 3130 CZ ARG B 91 39.547 56.905 47.922 1.00 53.52 2PCB3321 ATOM 3131 NH1 ARG B 91 39.086 56.828 46.664 1.00 49.02 2PCB3322 ATOM 3132 NH2 ARG B 91 40.422 57.930 48.081 1.00 59.05 2PCB3323 ATOM 3133 N GLU B 92 32.936 56.273 48.460 1.00 57.74 2PCB3324 ATOM 3134 CA GLU B 92 31.803 57.156 48.669 1.00 56.19 2PCB3325 ATOM 3135 C GLU B 92 30.600 56.361 49.172 1.00 55.32 2PCB3326 ATOM 3136 O GLU B 92 29.884 56.893 50.008 1.00 55.96 2PCB3327 ATOM 3137 CB GLU B 92 31.273 57.811 47.429 1.00 58.15 2PCB3328 ATOM 3138 CG GLU B 92 31.759 59.031 46.703 1.00 57.25 2PCB3329 ATOM 3139 CD GLU B 92 30.763 59.504 45.666 1.00 59.13 2PCB3330 ATOM 3140 OE1 GLU B 92 29.734 58.781 45.610 1.00 58.15 2PCB3331 ATOM 3141 OE2 GLU B 92 30.934 60.506 44.956 1.00 61.49 2PCB3332 ATOM 3142 N ASP B 93 30.360 55.215 48.580 1.00 56.81 2PCB3333 ATOM 3143 CA ASP B 93 29.210 54.328 48.933 1.00 54.22 2PCB3334 ATOM 3144 C ASP B 93 29.423 53.784 50.371 1.00 49.25 2PCB3335 ATOM 3145 O ASP B 93 28.412 53.679 51.069 1.00 46.92 2PCB3336 ATOM 3146 CB ASP B 93 28.869 53.280 47.919 1.00 60.20 2PCB3337 ATOM 3147 CG ASP B 93 28.011 53.357 46.710 1.00 64.98 2PCB3338 ATOM 3148 OD1 ASP B 93 27.785 54.419 46.096 1.00 69.14 2PCB3339 ATOM 3149 OD2 ASP B 93 27.483 52.310 46.172 1.00 64.55 2PCB3340 ATOM 3150 N LEU B 94 30.636 53.514 50.808 1.00 46.45 2PCB3341 ATOM 3151 CA LEU B 94 30.891 52.986 52.147 1.00 45.17 2PCB3342 ATOM 3152 C LEU B 94 30.745 54.051 53.238 1.00 44.99 2PCB3343 ATOM 3153 O LEU B 94 30.383 53.704 54.372 1.00 42.44 2PCB3344 ATOM 3154 CB LEU B 94 32.252 52.277 52.222 1.00 41.97 2PCB3345 ATOM 3155 CG LEU B 94 32.692 51.743 53.577 1.00 36.69 2PCB3346 ATOM 3156 CD1 LEU B 94 31.537 51.018 54.266 1.00 41.06 2PCB3347 ATOM 3157 CD2 LEU B 94 33.840 50.751 53.376 1.00 34.95 2PCB3348 ATOM 3158 N ILE B 95 31.116 55.245 52.810 1.00 46.98 2PCB3349 ATOM 3159 CA ILE B 95 31.086 56.481 53.637 1.00 49.43 2PCB3350 ATOM 3160 C ILE B 95 29.605 56.779 53.922 1.00 51.64 2PCB3351 ATOM 3161 O ILE B 95 29.165 56.985 55.098 1.00 51.37 2PCB3352 ATOM 3162 CB ILE B 95 32.056 57.579 53.099 1.00 48.11 2PCB3353 ATOM 3163 CG1 ILE B 95 33.537 57.226 53.460 1.00 50.82 2PCB3354 ATOM 3164 CG2 ILE B 95 31.825 59.057 53.523 1.00 46.12 2PCB3355 ATOM 3165 CD1 ILE B 95 34.646 58.310 53.235 1.00 49.51 2PCB3356 ATOM 3166 N ALA B 96 28.753 56.697 52.903 1.00 51.90 2PCB3357 ATOM 3167 CA ALA B 96 27.318 56.887 53.108 1.00 52.42 2PCB3358 ATOM 3168 C ALA B 96 26.901 55.938 54.246 1.00 53.75 2PCB3359 ATOM 3169 O ALA B 96 26.751 56.381 55.389 1.00 55.77 2PCB3360 ATOM 3170 CB ALA B 96 26.484 56.616 51.870 1.00 53.63 2PCB3361 ATOM 3171 N TYR B 97 26.742 54.689 53.901 1.00 54.18 2PCB3362 ATOM 3172 CA TYR B 97 26.329 53.589 54.739 1.00 53.24 2PCB3363 ATOM 3173 C TYR B 97 26.754 53.759 56.190 1.00 55.40 2PCB3364 ATOM 3174 O TYR B 97 25.934 53.435 57.074 1.00 55.59 2PCB3365 ATOM 3175 CB TYR B 97 26.877 52.266 54.126 1.00 52.67 2PCB3366 ATOM 3176 CG TYR B 97 26.569 51.126 55.072 1.00 50.92 2PCB3367 ATOM 3177 CD1 TYR B 97 25.304 50.552 55.057 1.00 52.78 2PCB3368 ATOM 3178 CD2 TYR B 97 27.493 50.697 56.005 1.00 51.25 2PCB3369 ATOM 3179 CE1 TYR B 97 24.984 49.532 55.938 1.00 54.05 2PCB3370 ATOM 3180 CE2 TYR B 97 27.205 49.695 56.912 1.00 52.00 2PCB3371 ATOM 3181 CZ TYR B 97 25.940 49.124 56.865 1.00 55.41 2PCB3372 ATOM 3182 OH TYR B 97 25.632 48.128 57.761 1.00 59.65 2PCB3373 ATOM 3183 N LEU B 98 27.963 54.255 56.419 1.00 56.26 2PCB3374 ATOM 3184 CA LEU B 98 28.561 54.531 57.707 1.00 58.79 2PCB3375 ATOM 3185 C LEU B 98 27.797 55.608 58.511 1.00 62.67 2PCB3376 ATOM 3186 O LEU B 98 27.401 55.381 59.683 1.00 62.86 2PCB3377 ATOM 3187 CB LEU B 98 30.031 54.977 57.567 1.00 51.96 2PCB3378 ATOM 3188 CG LEU B 98 31.064 53.952 57.236 1.00 49.20 2PCB3379 ATOM 3189 CD1 LEU B 98 32.404 54.331 57.849 1.00 46.50 2PCB3380 ATOM 3190 CD2 LEU B 98 30.605 52.619 57.830 1.00 51.30 2PCB3381 ATOM 3191 N LYS B 99 27.682 56.782 57.867 1.00 64.54 2PCB3382 ATOM 3192 CA LYS B 99 26.962 57.894 58.538 1.00 65.95 2PCB3383 ATOM 3193 C LYS B 99 25.742 57.227 59.210 1.00 66.60 2PCB3384 ATOM 3194 O LYS B 99 25.522 57.405 60.424 1.00 67.89 2PCB3385 ATOM 3195 CB LYS B 99 26.584 59.036 57.675 1.00 66.63 2PCB3386 ATOM 3196 CG LYS B 99 27.572 59.728 56.744 1.00 70.89 2PCB3387 ATOM 3197 CD LYS B 99 26.866 60.046 55.400 1.00 74.10 2PCB3388 ATOM 3198 CE LYS B 99 27.505 60.989 54.424 1.00 72.02 2PCB3389 ATOM 3199 NZ LYS B 99 28.093 60.336 53.231 1.00 70.61 2PCB3390 ATOM 3200 N LYS B 100 24.997 56.427 58.461 1.00 65.40 2PCB3391 ATOM 3201 CA LYS B 100 23.845 55.711 59.038 1.00 64.32 2PCB3392 ATOM 3202 C LYS B 100 24.370 54.858 60.197 1.00 64.24 2PCB3393 ATOM 3203 O LYS B 100 24.599 55.277 61.329 1.00 59.77 2PCB3394 ATOM 3204 CB LYS B 100 23.227 54.796 57.994 1.00 65.82 2PCB3395 ATOM 3205 CG LYS B 100 22.625 55.528 56.810 1.00 70.25 2PCB3396 ATOM 3206 CD LYS B 100 21.499 54.790 56.130 1.00 75.58 2PCB3397 ATOM 3207 CE LYS B 100 20.369 54.290 57.003 1.00 79.18 2PCB3398 ATOM 3208 NZ LYS B 100 20.561 52.879 57.469 1.00 81.53 2PCB3399 ATOM 3209 N ALA B 101 24.611 53.620 59.828 1.00 67.50 2PCB3400 ATOM 3210 CA ALA B 101 25.088 52.535 60.634 1.00 71.55 2PCB3401 ATOM 3211 C ALA B 101 25.929 52.905 61.843 1.00 73.97 2PCB3402 ATOM 3212 O ALA B 101 25.773 52.155 62.842 1.00 74.06 2PCB3403 ATOM 3213 CB ALA B 101 25.875 51.489 59.822 1.00 71.10 2PCB3404 ATOM 3214 N THR B 102 26.782 53.917 61.770 1.00 76.57 2PCB3405 ATOM 3215 CA THR B 102 27.644 54.229 62.919 1.00 79.41 2PCB3406 ATOM 3216 C THR B 102 27.109 55.197 63.956 1.00 82.37 2PCB3407 ATOM 3217 O THR B 102 27.959 55.636 64.785 1.00 81.70 2PCB3408 ATOM 3218 CB THR B 102 29.136 54.630 62.543 1.00 76.83 2PCB3409 ATOM 3219 OG1 THR B 102 29.046 55.637 61.491 1.00 74.33 2PCB3410 ATOM 3220 CG2 THR B 102 29.967 53.389 62.217 1.00 73.88 2PCB3411 ATOM 3221 N ASN B 103 25.804 55.475 63.904 1.00 85.30 2PCB3412 ATOM 3222 CA ASN B 103 25.194 56.384 64.889 1.00 87.61 2PCB3413 ATOM 3223 C ASN B 103 23.742 56.054 65.217 1.00 90.02 2PCB3414 ATOM 3224 O ASN B 103 23.441 55.860 66.412 1.00 89.47 2PCB3415 ATOM 3225 CB ASN B 103 25.487 57.827 64.615 1.00 86.20 2PCB3416 ATOM 3226 CG ASN B 103 24.862 58.602 63.511 1.00 85.65 2PCB3417 ATOM 3227 OD1 ASN B 103 23.668 58.968 63.535 1.00 84.21 2PCB3418 ATOM 3228 ND2 ASN B 103 25.710 58.959 62.528 1.00 84.92 2PCB3419 ATOM 3229 N GLU B 104 22.915 56.044 64.211 1.00 94.61 2PCB3420 ATOM 3230 CA GLU B 104 21.464 55.790 64.282 1.00100.11 2PCB3421 ATOM 3231 C GLU B 104 20.964 55.176 62.965 1.00102.55 2PCB3422 ATOM 3232 O GLU B 104 20.545 53.982 63.060 1.00104.01 2PCB3423 ATOM 3233 CB GLU B 104 20.684 57.056 64.567 1.00105.35 2PCB3424 ATOM 3234 CG GLU B 104 19.470 57.181 65.444 1.00111.09 2PCB3425 ATOM 3235 CD GLU B 104 19.616 57.232 66.937 1.00114.21 2PCB3426 ATOM 3236 OE1 GLU B 104 19.611 56.205 67.674 1.00116.06 2PCB3427 ATOM 3237 OE2 GLU B 104 19.726 58.394 67.406 1.00113.94 2PCB3428 ATOM 3238 OXT GLU B 104 20.980 55.798 61.874 1.00104.82 2PCB3429 TER 3239 GLU B 104 END theseus_src/examples/README000644 000765 000765 00000002502 12153671503 017215 0ustar00theobaltheobal000000 000000 This directory contains files for demonstrating how THESEUS can be run. ******************************************************************************** The pdb file 1s40.pdb is an NMR family of a telomere protein bound to a ssDNA. It has 10 models. To do the ML superposition, run the following command: theseus 1s40.pdb ******************************************************************************** In this directory there are also multiple cytochrome c pdb files. These have different amino acid sequences, yet similar structures. These can be superimposed using either of the following two commands. theseus -A cytc.aln -M cytc.filemap d*.pdb or theseus_align -f d*.pdb The first command requires three files, a sequence alignment file, a mapfile that correlates each sequence name in the alignment with a pdb file, and a pdb file. See the man page or the main README for more details. The second command is easier to use, but it requires that you have a sequence alignment program (such as MUSCLE or CLUSTALW) installed and available for the script to call. You must modify the first few lines of the script so that it knows where to find the executable binaries for THESEUS and the multiple sequence alignment program you wish to use. Furthermore, the sequence alignment program must be able to output clustal formatted files.