tortoize-2.0.16/0000775000175000017500000000000015107576705013336 5ustar maartenmaartentortoize-2.0.16/.github/0000775000175000017500000000000015107576705014676 5ustar maartenmaartentortoize-2.0.16/.github/workflows/0000775000175000017500000000000015107576705016733 5ustar maartenmaartentortoize-2.0.16/.github/workflows/cmake-multi-platform.yml0000664000175000017500000000222715107576705023513 0ustar maartenmaartenname: multi platform test on: push: branches: [ "trunk", "develop" ] pull_request: branches: [ "trunk" ] jobs: build: runs-on: ubuntu-latest strategy: fail-fast: false steps: - uses: actions/checkout@v3 with: submodules: true - name: Set reusable strings id: strings shell: bash run: echo "build-output-dir=${{ github.workspace }}/build" >> "$GITHUB_OUTPUT" - name: Install dependencies Ubuntu run: > sudo apt-get update && sudo apt-get install catch2 nlohmann-json3-dev libeigen3-dev - name: Configure CMake run: > cmake -B ${{ steps.strings.outputs.build-output-dir }} -DCMAKE_BUILD_TYPE=Release -DBUILD_TESTING=ON -S ${{ github.workspace }} - name: Build run: cmake --build ${{ steps.strings.outputs.build-output-dir }} --config Release - name: Test working-directory: ${{ steps.strings.outputs.build-output-dir }} run: ctest --build-config Release --output-on-failure -R tortoize-unit-test env: LIBCIFPP_DATA_DIR: ${{ steps.strings.outputs.build-output-dir }}/_deps/cifpp-src/rsrc tortoize-2.0.16/.gitignore0000664000175000017500000000015315107576705015325 0ustar maartenmaarten.cache/ .vscode tortoize .vs/ build node_modules .gdb_history docroot/css docroot/scripts src/revision.hpp tortoize-2.0.16/.gitmodules0000664000175000017500000000036415107576705015516 0ustar maartenmaarten[submodule "libconfig"] path = libconfig url = https://github.com/mhekkel/libconfig.git [submodule "gxrio"] path = gxrio url = https://github.com/mhekkel/gxrio.git [submodule "dssp"] path = dssp url = https://github.com/PDB-REDO/dssp.git tortoize-2.0.16/1am7_0cyc.pdb0000664000175000017500000115223015107576705015514 0ustar maartenmaartenHEADER GLYCOSIDASE 24-JUN-97 1AM7 TITLE Lysozyme from bacteriophage lambda COMPND Lysozyme from bacteriophage lambda EXPDTA X-RAY DIFFRACTION REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.8.0352 REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU, REMARK 3 STEINER,NICHOLLS,WINN,LONG,VAGIN REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.81 REMARK 3 DATA CUTOFF (SIGMA(F)) : NONE REMARK 3 COMPLETENESS FOR RANGE (%) : 95.83 REMARK 3 NUMBER OF REFLECTIONS : 19783 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.16543 REMARK 3 R VALUE (WORKING SET) : 0.16606 REMARK 3 FREE R VALUE : 0.15325 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.0 REMARK 3 FREE R VALUE TEST SET COUNT : 1031 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH : 2.300 REMARK 3 BIN RESOLUTION RANGE LOW : 2.359 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1353 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 91.21 REMARK 3 BIN R VALUE (WORKING SET) : 0.230 REMARK 3 BIN FREE R VALUE SET COUNT : 68 REMARK 3 BIN FREE R VALUE : 0.259 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 ALL ATOMS : 3816 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 24.474 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.29 REMARK 3 B22 (A**2) : -0.29 REMARK 3 B33 (A**2) : -0.00 REMARK 3 B12 (A**2) : 0.00 REMARK 3 B13 (A**2) : -0.00 REMARK 3 B23 (A**2) : 0.00 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.362 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.160 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): NULL REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.954 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.961 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3770 ; 0.011 ; 0.016 REMARK 3 BOND LENGTHS OTHERS (A): 3447 ; 0.002 ; 0.016 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5067 ; 1.552 ; 1.817 REMARK 3 BOND ANGLES OTHERS (DEGREES): 8034 ; 1.036 ; 1.575 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 497 ; 1.736 ; 5.382 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 678 ;14.348 ;10.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 524 ; 0.125 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 4365 ; 0.008 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 771 ; 0.007 ; 0.020 REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 1845 ; 2.723 ; 2.283 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1845 ; 2.723 ; 2.282 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 2301 ; 4.058 ; 3.409 REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2) : 2302 ; 4.057 ; 3.410 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1925 ; 4.774 ; 2.750 REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2) : 1926 ; 4.773 ; 2.751 REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2) : 2767 ; 6.935 ; 3.887 REMARK 3 LONG RANGE B REFINED ATOMS (A**2) : 4329 ; 8.650 ;28.951 REMARK 3 LONG RANGE B OTHER ATOMS (A**2) : 4318 ; 8.646 ;28.489 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NCS TYPE: LOCAL REMARK 3 NUMBER OF DIFFERENT NCS PAIRS : 3 REMARK 3 GROUP CHAIN1 RANGE CHAIN2 RANGE COUNT RMS WEIGHT REMARK 3 1 A 1_ 1 1 5 4 B2_ 1 4775 0.14 0.05 REMARK 3 2 A 1_ 1 1 5 4 C3_ 1 4987 0.10 0.05 REMARK 3 3 B 2_ 1 1 5 4 C3_ 1 4727 0.14 0.05 REMARK 3 REMARK 3 TWIN DETAILS REMARK 3 NUMBER OF TWIN DOMAINS : NULL REMARK 3 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS REMARK 3 U VALUES : REFINED INDIVIDUALLY REMARK 3 REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 03-MAY-95 REMARK 200 TEMPERATURE (KELVIN) : 293.0 REMARK 200 PH : 5.3 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : EMBL/DESY, Hamburg REMARK 200 BEAMLINE : X31 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9200 REMARK 200 MONOCHROMATOR : SI(111) REMARK 200 OPTICS : TOROIDAL MIRROR REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 21455 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.300 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.8 REMARK 200 DATA REDUNDANCY : 4.900 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.09000 REMARK 200 FOR THE DATA SET : 15.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MULTIPLE ISOMORPHOUS REMARK 200 REPLACEMENT REMARK 200 SOFTWARE USED: X-PLOR 3.1 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 44.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN WAS CRYSTALLIZED FROM 0.1M REMARK 280 SODIUM CITRATE PH 5.3, 15% V/V 2-PROPANOL AND 20% W/ V PEG 4000., REMARK 280 PH 5.3 REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 4 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 SEQRES 1 A 158 MET VAL GLU ILE ASN ASN GLN ARG LYS ALA PHE LEU ASP SEQRES 2 A 158 MET LEU ALA TRN SER GLU GLY THR ASP ASN GLY ARG GLN SEQRES 3 A 158 LYS THR ARG ASN HIS GLY TYR ASP VAL ILE VAL GLY GLY SEQRES 4 A 158 GLU LEU PHE THR ASP TYR SER ASP HIS PRO ARG LYS LEU SEQRES 5 A 158 VAL THR LEU ASN PRO LYS LEU LYS SER THR GLY ALA GLY SEQRES 6 A 158 ARG TYR GLN LEU LEU SER ARG TRN TRN ASP ALA TYR ARG SEQRES 7 A 158 LYS GLN LEU GLY LEU LYS ASP PHE SER PRO LYS SER GLN SEQRES 8 A 158 ASP ALA VAL ALA LEU GLN GLN ILE LYS GLU ARG GLY ALA SEQRES 9 A 158 LEU PRO MET ILE ASP ARG GLY ASP ILE ARG GLN ALA ILE SEQRES 10 A 158 ASP ARG CYS SER ASN ILE TRN ALA SER LEU PRO GLY ALA SEQRES 11 A 158 GLY TYR GLY GLN PHE GLU HIS LYS ALA ASP SER LEU ILE SEQRES 12 A 158 ALA LYS PHE LYS GLU ALA GLY GLY THR VAL ARG GLU ILE SEQRES 13 A 158 ASP VAL SEQRES 1 B 158 MET VAL GLU ILE ASN ASN GLN ARG LYS ALA PHE LEU ASP SEQRES 2 B 158 MET LEU ALA TRN SER GLU GLY THR ASP ASN GLY ARG GLN SEQRES 3 B 158 LYS THR ARG ASN HIS GLY TYR ASP VAL ILE VAL GLY GLY SEQRES 4 B 158 GLU LEU PHE THR ASP TYR SER ASP HIS PRO ARG LYS LEU SEQRES 5 B 158 VAL THR LEU ASN PRO LYS LEU LYS SER THR GLY ALA GLY SEQRES 6 B 158 ARG TYR GLN LEU LEU SER ARG TRN TRN ASP ALA TYR ARG SEQRES 7 B 158 LYS GLN LEU GLY LEU LYS ASP PHE SER PRO LYS SER GLN SEQRES 8 B 158 ASP ALA VAL ALA LEU GLN GLN ILE LYS GLU ARG GLY ALA SEQRES 9 B 158 LEU PRO MET ILE ASP ARG GLY ASP ILE ARG GLN ALA ILE SEQRES 10 B 158 ASP ARG CYS SER ASN ILE TRN ALA SER LEU PRO GLY ALA SEQRES 11 B 158 GLY TYR GLY GLN PHE GLU HIS LYS ALA ASP SER LEU ILE SEQRES 12 B 158 ALA LYS PHE LYS GLU ALA GLY GLY THR VAL ARG GLU ILE SEQRES 13 B 158 ASP VAL SEQRES 1 C 158 MET VAL GLU ILE ASN ASN GLN ARG LYS ALA PHE LEU ASP SEQRES 2 C 158 MET LEU ALA TRN SER GLU GLY THR ASP ASN GLY ARG GLN SEQRES 3 C 158 LYS THR ARG ASN HIS GLY TYR ASP VAL ILE VAL GLY GLY SEQRES 4 C 158 GLU LEU PHE THR ASP TYR SER ASP HIS PRO ARG LYS LEU SEQRES 5 C 158 VAL THR LEU ASN PRO LYS LEU LYS SER THR GLY ALA GLY SEQRES 6 C 158 ARG TYR GLN LEU LEU SER ARG TRN TRN ASP ALA TYR ARG SEQRES 7 C 158 LYS GLN LEU GLY LEU LYS ASP PHE SER PRO LYS SER GLN SEQRES 8 C 158 ASP ALA VAL ALA LEU GLN GLN ILE LYS GLU ARG GLY ALA SEQRES 9 C 158 LEU PRO MET ILE ASP ARG GLY ASP ILE ARG GLN ALA ILE SEQRES 10 C 158 ASP ARG CYS SER ASN ILE TRN ALA SER LEU PRO GLY ALA SEQRES 11 C 158 GLY TYR GLY GLN PHE GLU HIS LYS ALA ASP SER LEU ILE SEQRES 12 C 158 ALA LYS PHE LYS GLU ALA GLY GLY THR VAL ARG GLU ILE SEQRES 13 C 158 ASP VAL LINKR C ALA B 16 N TRN B 17 TRANS LINKR C TRN B 17 N SER B 18 TRANS LINKR C ARG B 72 N TRN B 73 TRANS LINKR C TRN B 73 N TRN B 74 TRANS LINKR C TRN B 74 N ASP B 75 TRANS LINKR C ILE B 123 N TRN B 124 TRANS LINKR C TRN B 124 N ALA B 125 TRANS LINKR C ALA C 16 N TRN C 17 TRANS LINKR C TRN C 17 N SER C 18 TRANS LINKR C ARG C 72 N TRN C 73 TRANS LINKR C TRN C 73 N TRN C 74 TRANS LINKR C TRN C 74 N ASP C 75 TRANS LINKR C ILE C 123 N TRN C 124 TRANS LINKR C TRN C 124 N ALA C 125 TRANS LINKR C ALA A 16 N TRN A 17 TRANS LINKR C TRN A 17 N SER A 18 TRANS LINKR C ARG A 72 N TRN A 73 TRANS LINKR C TRN A 73 N TRN A 74 TRANS LINKR C TRN A 74 N ASP A 75 TRANS LINKR C ILE A 123 N TRN A 124 TRANS LINKR C TRN A 124 N ALA A 125 TRANS CRYST1 73.010 78.800 82.310 90.00 90.00 90.00 P 21 21 21 SCALE1 0.013697 0.000000 0.000000 0.00000 SCALE2 -0.000000 0.012690 0.000000 0.00000 SCALE3 0.000000 -0.000000 0.012149 0.00000 ATOM 1 N MET A 1 69.740 78.991 29.897 1.00 46.56 N ATOM 2 CA MET A 1 68.840 79.187 28.738 1.00 47.11 C ATOM 3 C MET A 1 69.661 79.039 27.455 1.00 42.76 C ATOM 4 O MET A 1 70.807 79.502 27.391 1.00 43.07 O ATOM 5 CB MET A 1 68.172 80.575 28.795 1.00 51.72 C ATOM 6 CG MET A 1 67.147 80.821 27.665 1.00 58.90 C ATOM 7 SD MET A 1 66.302 82.444 27.627 1.00 63.16 S ATOM 8 CE MET A 1 65.301 82.305 26.095 1.00 52.18 C ATOM 9 N VAL A 2 69.108 78.293 26.497 1.00 36.55 N ATOM 10 CA VAL A 2 69.726 78.074 25.186 1.00 29.16 C ATOM 11 C VAL A 2 69.694 79.423 24.462 1.00 26.75 C ATOM 12 O VAL A 2 68.754 80.189 24.606 1.00 27.29 O ATOM 13 CB VAL A 2 68.923 77.025 24.351 1.00 23.59 C ATOM 14 CG1 VAL A 2 69.224 77.150 22.862 1.00 13.54 C ATOM 15 CG2 VAL A 2 69.233 75.642 24.824 1.00 17.72 C ATOM 16 N GLU A 3 70.733 79.715 23.702 1.00 25.47 N ATOM 17 CA GLU A 3 70.798 80.969 22.986 1.00 23.77 C ATOM 18 C GLU A 3 69.841 81.035 21.791 1.00 23.72 C ATOM 19 O GLU A 3 69.594 80.050 21.101 1.00 23.20 O ATOM 20 CB GLU A 3 72.226 81.197 22.525 1.00 23.11 C ATOM 21 CG GLU A 3 72.367 82.392 21.658 1.00 26.41 C ATOM 22 CD GLU A 3 73.784 82.828 21.534 1.00 29.28 C ATOM 23 OE1 GLU A 3 74.514 82.747 22.555 1.00 29.25 O ATOM 24 OE2 GLU A 3 74.146 83.262 20.415 1.00 29.37 O ATOM 25 N ILE A 4 69.307 82.208 21.528 1.00 23.36 N ATOM 26 CA ILE A 4 68.413 82.345 20.398 1.00 25.27 C ATOM 27 C ILE A 4 69.172 82.974 19.251 1.00 24.13 C ATOM 28 O ILE A 4 70.016 83.832 19.481 1.00 28.75 O ATOM 29 CB ILE A 4 67.219 83.257 20.728 1.00 29.63 C ATOM 30 CG1 ILE A 4 66.456 82.699 21.933 1.00 36.78 C ATOM 31 CG2 ILE A 4 66.265 83.324 19.543 1.00 27.88 C ATOM 32 CD1 ILE A 4 65.203 83.487 22.321 1.00 37.61 C ATOM 33 N ASN A 5 68.952 82.477 18.039 1.00 18.41 N ATOM 34 CA ASN A 5 69.581 83.048 16.863 1.00 15.71 C ATOM 35 C ASN A 5 68.477 83.087 15.843 1.00 17.26 C ATOM 36 O ASN A 5 67.369 82.621 16.124 1.00 21.06 O ATOM 37 CB ASN A 5 70.837 82.288 16.389 1.00 16.15 C ATOM 38 CG ASN A 5 70.561 80.865 15.928 1.00 24.55 C ATOM 39 OD1 ASN A 5 69.531 80.559 15.306 1.00 25.89 O ATOM 40 ND2 ASN A 5 71.519 79.988 16.195 1.00 18.23 N ATOM 41 N ASN A 6 68.746 83.622 14.664 1.00 19.61 N ATOM 42 CA ASN A 6 67.695 83.730 13.670 1.00 22.72 C ATOM 43 C ASN A 6 67.033 82.425 13.198 1.00 21.57 C ATOM 44 O ASN A 6 65.815 82.380 12.960 1.00 20.37 O ATOM 45 CB ASN A 6 68.165 84.568 12.494 1.00 29.49 C ATOM 46 CG ASN A 6 67.024 85.308 11.851 1.00 36.73 C ATOM 47 OD1 ASN A 6 66.290 86.035 12.527 1.00 36.66 O ATOM 48 ND2 ASN A 6 66.835 85.099 10.555 1.00 37.73 N ATOM 49 N GLN A 7 67.821 81.360 13.100 1.00 20.58 N ATOM 50 CA GLN A 7 67.303 80.074 12.655 1.00 18.39 C ATOM 51 C GLN A 7 66.369 79.506 13.703 1.00 17.42 C ATOM 52 O GLN A 7 65.275 79.052 13.385 1.00 14.02 O ATOM 53 CB GLN A 7 68.460 79.116 12.380 1.00 20.04 C ATOM 54 CG GLN A 7 69.249 79.457 11.111 1.00 18.22 C ATOM 55 CD GLN A 7 68.449 79.237 9.852 1.00 20.38 C ATOM 56 OE1 GLN A 7 67.874 80.166 9.311 1.00 23.86 O ATOM 57 NE2 GLN A 7 68.402 78.000 9.385 1.00 19.31 N ATOM 58 N ARG A 8 66.796 79.594 14.961 1.00 18.67 N ATOM 59 CA ARG A 8 66.024 79.108 16.092 1.00 18.97 C ATOM 60 C ARG A 8 64.747 79.905 16.296 1.00 20.11 C ATOM 61 O ARG A 8 63.693 79.327 16.583 1.00 21.26 O ATOM 62 CB ARG A 8 66.886 79.125 17.346 1.00 19.26 C ATOM 63 CG ARG A 8 68.062 78.181 17.186 1.00 19.94 C ATOM 64 CD ARG A 8 69.007 78.264 18.331 1.00 20.56 C ATOM 65 NE ARG A 8 70.258 77.604 17.994 1.00 18.32 N ATOM 66 CZ ARG A 8 71.233 77.383 18.865 1.00 19.02 C ATOM 67 NH1 ARG A 8 71.096 77.774 20.117 1.00 12.46 N ATOM 68 NH2 ARG A 8 72.329 76.742 18.490 1.00 17.46 N ATOM 69 N LYS A 9 64.827 81.224 16.120 1.00 20.43 N ATOM 70 CA LYS A 9 63.654 82.081 16.274 1.00 18.41 C ATOM 71 C LYS A 9 62.640 81.696 15.213 1.00 15.52 C ATOM 72 O LYS A 9 61.460 81.526 15.505 1.00 19.80 O ATOM 73 CB LYS A 9 64.005 83.552 16.090 1.00 21.38 C ATOM 74 CG LYS A 9 62.833 84.455 16.411 1.00 28.46 C ATOM 75 CD LYS A 9 62.970 85.826 15.763 1.00 38.65 C ATOM 76 CE LYS A 9 61.856 86.794 16.214 1.00 43.58 C ATOM 77 NZ LYS A 9 60.479 86.497 15.698 1.00 39.80 N ATOM 78 N ALA A 10 63.102 81.548 13.977 1.00 15.38 N ATOM 79 CA ALA A 10 62.225 81.153 12.880 1.00 14.94 C ATOM 80 C ALA A 10 61.563 79.781 13.166 1.00 18.75 C ATOM 81 O ALA A 10 60.396 79.557 12.819 1.00 17.60 O ATOM 82 CB ALA A 10 63.006 81.128 11.557 1.00 11.99 C ATOM 83 N PHE A 11 62.288 78.871 13.816 1.00 15.99 N ATOM 84 CA PHE A 11 61.719 77.574 14.142 1.00 13.85 C ATOM 85 C PHE A 11 60.626 77.736 15.196 1.00 16.77 C ATOM 86 O PHE A 11 59.580 77.098 15.099 1.00 18.51 O ATOM 87 CB PHE A 11 62.791 76.618 14.656 1.00 15.62 C ATOM 88 CG PHE A 11 62.368 75.173 14.640 1.00 14.24 C ATOM 89 CD1 PHE A 11 62.460 74.425 13.470 1.00 11.33 C ATOM 90 CD2 PHE A 11 61.898 74.551 15.795 1.00 17.00 C ATOM 91 CE1 PHE A 11 62.095 73.072 13.447 1.00 13.54 C ATOM 92 CE2 PHE A 11 61.528 73.192 15.784 1.00 14.21 C ATOM 93 CZ PHE A 11 61.629 72.455 14.603 1.00 11.09 C ATOM 94 N LEU A 12 60.857 78.577 16.205 1.00 15.28 N ATOM 95 CA LEU A 12 59.846 78.807 17.241 1.00 12.68 C ATOM 96 C LEU A 12 58.589 79.453 16.633 1.00 15.46 C ATOM 97 O LEU A 12 57.462 79.117 17.016 1.00 16.72 O ATOM 98 CB LEU A 12 60.399 79.666 18.372 1.00 10.27 C ATOM 99 CG LEU A 12 61.464 79.003 19.251 1.00 16.80 C ATOM 100 CD1 LEU A 12 61.917 79.997 20.306 1.00 16.73 C ATOM 101 CD2 LEU A 12 60.913 77.739 19.919 1.00 12.84 C ATOM 102 N ASP A 13 58.763 80.351 15.665 1.00 11.78 N ATOM 103 CA ASP A 13 57.599 80.976 15.020 1.00 12.36 C ATOM 104 C ASP A 13 56.805 79.945 14.199 1.00 12.47 C ATOM 105 O ASP A 13 55.575 79.935 14.202 1.00 13.88 O ATOM 106 CB ASP A 13 58.026 82.134 14.115 1.00 12.00 C ATOM 107 CG ASP A 13 58.533 83.320 14.891 1.00 17.55 C ATOM 108 OD1 ASP A 13 58.293 83.404 16.120 1.00 21.09 O ATOM 109 OD2 ASP A 13 59.185 84.170 14.256 1.00 26.24 O ATOM 110 N MET A 14 57.519 79.094 13.475 1.00 12.23 N ATOM 111 CA MET A 14 56.892 78.051 12.679 1.00 12.03 C ATOM 112 C MET A 14 56.097 77.140 13.611 1.00 16.01 C ATOM 113 O MET A 14 54.955 76.774 13.318 1.00 14.14 O ATOM 114 CB MET A 14 57.957 77.232 11.956 1.00 13.52 C ATOM 115 CG MET A 14 57.414 75.974 11.290 1.00 17.08 C ATOM 116 SD MET A 14 58.616 74.674 11.535 1.00 28.26 S ATOM 117 CE MET A 14 59.334 74.741 10.106 1.00 24.51 C ATOM 118 N LEU A 15 56.699 76.819 14.756 1.00 13.73 N ATOM 119 CA LEU A 15 56.087 75.975 15.768 1.00 11.27 C ATOM 120 C LEU A 15 54.810 76.619 16.333 1.00 18.06 C ATOM 121 O LEU A 15 53.781 75.952 16.449 1.00 17.32 O ATOM 122 CB LEU A 15 57.090 75.752 16.892 1.00 19.96 C ATOM 123 CG LEU A 15 57.041 74.426 17.623 1.00 25.36 C ATOM 124 CD1 LEU A 15 57.007 73.311 16.584 1.00 26.96 C ATOM 125 CD2 LEU A 15 58.265 74.326 18.508 1.00 20.29 C ATOM 126 N ALA A 16 54.870 77.906 16.693 1.00 18.67 N ATOM 127 CA ALA A 16 53.697 78.609 17.234 1.00 14.02 C ATOM 128 C ALA A 16 52.566 78.609 16.188 1.00 13.21 C ATOM 129 O ALA A 16 51.366 78.522 16.513 1.00 10.83 O ATOM 130 CB ALA A 16 54.070 80.036 17.615 1.00 11.29 C HETATM 131 N TRN A 17 52.947 78.719 14.923 1.00 13.21 N HETATM 132 CA TRN A 17 51.967 78.704 13.850 1.00 13.76 C HETATM 133 CB TRN A 17 52.630 79.119 12.549 1.00 20.52 C HETATM 134 CG TRN A 17 51.717 79.007 11.385 1.00 32.38 C HETATM 135 CD1 TRN A 17 50.766 79.916 10.979 1.00 31.34 C HETATM 136 CD2 TRN A 17 51.595 77.882 10.504 1.00 37.66 C HETATM 137 NE1 TRN A 17 50.054 79.406 9.906 1.00 32.26 N HETATM 138 CE2 TRN A 17 50.548 78.163 9.599 1.00 35.78 C HETATM 139 CE3 TRN A 17 52.261 76.658 10.385 1.00 39.28 C HETATM 140 NZ2 TRN A 17 50.107 77.362 8.603 1.00 37.61 N HETATM 141 CH2 TRN A 17 50.782 76.180 8.521 1.00 34.22 C HETATM 142 CZ3 TRN A 17 51.841 75.802 9.377 1.00 38.12 C HETATM 143 C TRN A 17 51.366 77.299 13.724 1.00 16.80 C HETATM 144 O TRN A 17 50.150 77.129 13.666 1.00 16.84 O ATOM 145 N SER A 18 52.235 76.295 13.689 1.00 19.30 N ATOM 146 CA SER A 18 51.831 74.890 13.594 1.00 15.66 C ATOM 147 C SER A 18 50.893 74.495 14.738 1.00 16.63 C ATOM 148 O SER A 18 49.865 73.870 14.503 1.00 18.78 O ATOM 149 CB SER A 18 53.071 74.004 13.635 1.00 19.44 C ATOM 150 OG SER A 18 52.747 72.676 13.297 1.00 30.13 O ATOM 151 N GLU A 19 51.238 74.869 15.967 1.00 14.95 N ATOM 152 CA GLU A 19 50.422 74.544 17.131 1.00 13.96 C ATOM 153 C GLU A 19 49.134 75.342 17.230 1.00 16.02 C ATOM 154 O GLU A 19 48.305 75.058 18.085 1.00 21.40 O ATOM 155 CB GLU A 19 51.227 74.714 18.420 1.00 15.12 C ATOM 156 CG GLU A 19 52.328 73.671 18.598 1.00 16.33 C ATOM 157 CD GLU A 19 51.778 72.301 18.910 1.00 15.72 C ATOM 158 OE1 GLU A 19 51.158 72.118 19.986 1.00 16.42 O ATOM 159 OE2 GLU A 19 52.000 71.395 18.092 1.00 16.73 O ATOM 160 N GLY A 20 48.973 76.360 16.391 1.00 16.40 N ATOM 161 CA GLY A 20 47.747 77.144 16.425 1.00 16.04 C ATOM 162 C GLY A 20 47.643 78.233 17.482 1.00 16.86 C ATOM 163 O GLY A 20 46.558 78.749 17.723 1.00 18.10 O ATOM 164 N THR A 21 48.751 78.609 18.110 1.00 15.47 N ATOM 165 CA THR A 21 48.696 79.655 19.134 1.00 15.79 C ATOM 166 C THR A 21 48.945 81.028 18.516 1.00 15.61 C ATOM 167 O THR A 21 48.390 82.027 18.969 1.00 16.79 O ATOM 168 CB THR A 21 49.743 79.429 20.239 1.00 12.74 C ATOM 169 OG1 THR A 21 51.047 79.398 19.641 1.00 12.94 O ATOM 170 CG2 THR A 21 49.465 78.122 20.981 1.00 11.40 C ATOM 171 N ASP A 22 49.779 81.066 17.481 1.00 13.78 N ATOM 172 CA ASP A 22 50.118 82.302 16.788 1.00 15.89 C ATOM 173 C ASP A 22 49.975 82.056 15.275 1.00 18.82 C ATOM 174 O ASP A 22 50.964 81.944 14.544 1.00 19.43 O ATOM 175 CB ASP A 22 51.558 82.712 17.147 1.00 12.14 C ATOM 176 CG ASP A 22 51.901 84.129 16.700 1.00 16.40 C ATOM 177 OD1 ASP A 22 50.999 84.863 16.252 1.00 21.30 O ATOM 178 OD2 ASP A 22 53.075 84.533 16.801 1.00 21.18 O ATOM 179 N ASN A 23 48.738 81.985 14.800 1.00 21.65 N ATOM 180 CA ASN A 23 48.504 81.696 13.387 1.00 27.42 C ATOM 181 C ASN A 23 47.621 82.702 12.652 1.00 30.28 C ATOM 182 O ASN A 23 47.175 82.442 11.531 1.00 34.84 O ATOM 183 CB ASN A 23 47.919 80.280 13.229 1.00 26.09 C ATOM 184 CG ASN A 23 46.552 80.139 13.881 1.00 26.22 C ATOM 185 OD1 ASN A 23 45.988 81.113 14.394 1.00 25.54 O ATOM 186 ND2 ASN A 23 46.024 78.929 13.884 1.00 25.50 N ATOM 187 N GLY A 24 47.373 83.847 13.273 1.00 31.86 N ATOM 188 CA GLY A 24 46.561 84.863 12.635 1.00 30.49 C ATOM 189 C GLY A 24 45.069 84.663 12.778 1.00 32.69 C ATOM 190 O GLY A 24 44.310 85.520 12.364 1.00 37.71 O ATOM 191 N ARG A 25 44.630 83.560 13.366 1.00 31.72 N ATOM 192 CA ARG A 25 43.195 83.343 13.520 1.00 33.32 C ATOM 193 C ARG A 25 42.838 83.195 14.982 1.00 31.62 C ATOM 194 O ARG A 25 41.865 83.780 15.440 1.00 35.23 O ATOM 195 CB ARG A 25 42.744 82.119 12.732 1.00 39.48 C ATOM 196 CG ARG A 25 42.729 82.330 11.213 1.00 51.19 C ATOM 197 CD ARG A 25 43.163 81.075 10.437 1.00 61.29 C ATOM 198 NE ARG A 25 42.664 79.835 11.039 1.00 71.63 N ATOM 199 CZ ARG A 25 41.377 79.517 11.186 1.00 76.01 C ATOM 200 NH1 ARG A 25 40.419 80.341 10.765 1.00 75.17 N ATOM 201 NH2 ARG A 25 41.047 78.387 11.805 1.00 79.54 N ATOM 202 N GLN A 26 43.615 82.397 15.711 1.00 27.98 N ATOM 203 CA GLN A 26 43.384 82.196 17.134 1.00 25.24 C ATOM 204 C GLN A 26 43.575 83.550 17.836 1.00 26.07 C ATOM 205 O GLN A 26 44.530 84.280 17.577 1.00 26.27 O ATOM 206 CB GLN A 26 44.371 81.146 17.683 1.00 25.63 C ATOM 207 CG GLN A 26 44.559 81.145 19.198 1.00 22.83 C ATOM 208 CD GLN A 26 43.319 80.736 19.961 1.00 28.72 C ATOM 209 OE1 GLN A 26 42.607 79.799 19.564 1.00 30.36 O ATOM 210 NE2 GLN A 26 43.045 81.438 21.077 1.00 24.98 N ATOM 211 N LYS A 27 42.627 83.911 18.682 1.00 25.64 N ATOM 212 CA LYS A 27 42.697 85.164 19.417 1.00 27.79 C ATOM 213 C LYS A 27 43.884 85.141 20.406 1.00 27.26 C ATOM 214 O LYS A 27 44.192 84.106 21.012 1.00 29.15 O ATOM 215 CB LYS A 27 41.365 85.381 20.155 1.00 31.64 C ATOM 216 CG LYS A 27 41.311 86.575 21.096 1.00 44.20 C ATOM 217 CD LYS A 27 40.087 86.507 22.045 1.00 51.01 C ATOM 218 CE LYS A 27 39.942 87.788 22.894 1.00 53.24 C ATOM 219 NZ LYS A 27 38.746 87.774 23.800 1.00 56.57 N ATOM 220 N THR A 28 44.567 86.276 20.535 1.00 25.17 N ATOM 221 CA THR A 28 45.692 86.399 21.455 1.00 21.33 C ATOM 222 C THR A 28 46.051 87.870 21.658 1.00 20.11 C ATOM 223 O THR A 28 45.825 88.681 20.769 1.00 21.56 O ATOM 224 CB THR A 28 46.938 85.648 20.931 1.00 17.95 C ATOM 225 OG1 THR A 28 48.006 85.787 21.880 1.00 13.57 O ATOM 226 CG2 THR A 28 47.376 86.195 19.582 1.00 8.34 C ATOM 227 N ARG A 29 46.570 88.216 22.836 1.00 16.71 N ATOM 228 CA ARG A 29 46.985 89.596 23.109 1.00 15.67 C ATOM 229 C ARG A 29 48.489 89.642 23.118 1.00 12.70 C ATOM 230 O ARG A 29 49.075 90.706 23.296 1.00 16.46 O ATOM 231 CB ARG A 29 46.533 90.073 24.491 1.00 15.40 C ATOM 232 CG ARG A 29 45.066 90.076 24.707 1.00 22.90 C ATOM 233 CD ARG A 29 44.755 90.502 26.116 1.00 27.39 C ATOM 234 NE ARG A 29 43.326 90.370 26.385 1.00 38.65 N ATOM 235 CZ ARG A 29 42.792 89.453 27.185 1.00 40.81 C ATOM 236 NH1 ARG A 29 43.569 88.579 27.819 1.00 38.54 N ATOM 237 NH2 ARG A 29 41.470 89.378 27.306 1.00 45.64 N ATOM 238 N ASN A 30 49.125 88.500 22.893 1.00 14.78 N ATOM 239 CA ASN A 30 50.572 88.449 22.972 1.00 11.42 C ATOM 240 C ASN A 30 51.230 87.325 22.178 1.00 15.60 C ATOM 241 O ASN A 30 51.898 86.459 22.741 1.00 16.33 O ATOM 242 CB ASN A 30 50.953 88.346 24.450 1.00 13.48 C ATOM 243 CG ASN A 30 52.453 88.480 24.701 1.00 19.99 C ATOM 244 OD1 ASN A 30 52.919 88.135 25.782 1.00 23.21 O ATOM 245 ND2 ASN A 30 53.208 88.974 23.721 1.00 18.28 N ATOM 246 N HIS A 31 50.985 87.311 20.876 1.00 16.19 N ATOM 247 CA HIS A 31 51.577 86.333 19.973 1.00 19.36 C ATOM 248 C HIS A 31 51.475 84.865 20.364 1.00 16.89 C ATOM 249 O HIS A 31 52.405 84.102 20.100 1.00 20.53 O ATOM 250 CB HIS A 31 53.047 86.704 19.730 1.00 20.39 C ATOM 251 CG HIS A 31 53.233 88.124 19.303 1.00 23.83 C ATOM 252 ND1 HIS A 31 53.020 88.547 18.006 1.00 26.82 N ATOM 253 CD2 HIS A 31 53.538 89.237 20.015 1.00 26.20 C ATOM 254 CE1 HIS A 31 53.181 89.857 17.937 1.00 23.77 C ATOM 255 NE2 HIS A 31 53.498 90.300 19.143 1.00 25.99 N ATOM 256 N GLY A 32 50.349 84.472 20.954 1.00 15.11 N ATOM 257 CA GLY A 32 50.153 83.090 21.360 1.00 11.32 C ATOM 258 C GLY A 32 50.695 82.696 22.720 1.00 13.28 C ATOM 259 O GLY A 32 50.339 81.638 23.229 1.00 19.46 O ATOM 260 N TYR A 33 51.506 83.546 23.341 1.00 12.08 N ATOM 261 CA TYR A 33 52.092 83.242 24.646 1.00 10.43 C ATOM 262 C TYR A 33 51.079 83.148 25.783 1.00 14.70 C ATOM 263 O TYR A 33 51.412 82.730 26.885 1.00 14.55 O ATOM 264 CB TYR A 33 53.112 84.308 25.015 1.00 10.59 C ATOM 265 CG TYR A 33 54.412 84.229 24.262 1.00 11.35 C ATOM 266 CD1 TYR A 33 55.304 83.171 24.478 1.00 12.02 C ATOM 267 CD2 TYR A 33 54.783 85.236 23.370 1.00 11.53 C ATOM 268 CE1 TYR A 33 56.527 83.115 23.824 1.00 6.10 C ATOM 269 CE2 TYR A 33 56.004 85.196 22.715 1.00 7.87 C ATOM 270 CZ TYR A 33 56.867 84.131 22.949 1.00 10.76 C ATOM 271 OH TYR A 33 58.073 84.057 22.297 1.00 10.07 O ATOM 272 N ASP A 34 49.847 83.541 25.503 1.00 15.10 N ATOM 273 CA ASP A 34 48.787 83.557 26.503 1.00 17.24 C ATOM 274 C ASP A 34 47.675 82.578 26.185 1.00 18.60 C ATOM 275 O ASP A 34 46.595 82.651 26.775 1.00 17.83 O ATOM 276 CB ASP A 34 48.202 84.987 26.588 1.00 20.25 C ATOM 277 CG ASP A 34 47.678 85.514 25.226 1.00 21.09 C ATOM 278 OD1 ASP A 34 47.950 84.912 24.168 1.00 19.31 O ATOM 279 OD2 ASP A 34 46.979 86.538 25.211 1.00 22.62 O ATOM 280 N VAL A 35 47.933 81.677 25.246 1.00 17.90 N ATOM 281 CA VAL A 35 46.919 80.725 24.830 1.00 19.37 C ATOM 282 C VAL A 35 46.888 79.410 25.612 1.00 21.67 C ATOM 283 O VAL A 35 47.930 78.786 25.834 1.00 22.72 O ATOM 284 CB VAL A 35 47.051 80.429 23.322 1.00 18.86 C ATOM 285 CG1 VAL A 35 46.005 79.398 22.886 1.00 11.20 C ATOM 286 CG2 VAL A 35 46.869 81.731 22.534 1.00 11.87 C ATOM 287 N ILE A 36 45.694 79.037 26.080 1.00 21.90 N ATOM 288 CA ILE A 36 45.474 77.783 26.808 1.00 19.49 C ATOM 289 C ILE A 36 44.841 76.838 25.788 1.00 18.89 C ATOM 290 O ILE A 36 44.055 77.286 24.936 1.00 16.11 O ATOM 291 CB ILE A 36 44.470 77.947 27.987 1.00 17.54 C ATOM 292 CG1 ILE A 36 45.019 78.907 29.031 1.00 17.34 C ATOM 293 CG2 ILE A 36 44.232 76.600 28.664 1.00 15.20 C ATOM 294 CD1 ILE A 36 43.990 79.322 30.066 1.00 19.31 C ATOM 295 N VAL A 37 45.196 75.554 25.855 1.00 18.05 N ATOM 296 CA VAL A 37 44.631 74.548 24.962 1.00 19.34 C ATOM 297 C VAL A 37 43.105 74.729 24.934 1.00 23.68 C ATOM 298 O VAL A 37 42.458 74.896 25.980 1.00 24.53 O ATOM 299 CB VAL A 37 44.998 73.112 25.433 1.00 17.86 C ATOM 300 CG1 VAL A 37 44.476 72.833 26.858 1.00 15.67 C ATOM 301 CG2 VAL A 37 44.459 72.117 24.464 1.00 18.65 C ATOM 302 N GLY A 38 42.531 74.755 23.735 1.00 25.34 N ATOM 303 CA GLY A 38 41.096 74.952 23.638 1.00 28.99 C ATOM 304 C GLY A 38 40.781 76.357 23.133 1.00 29.66 C ATOM 305 O GLY A 38 39.706 76.590 22.575 1.00 28.88 O ATOM 306 N GLY A 39 41.682 77.308 23.371 1.00 27.06 N ATOM 307 CA GLY A 39 41.463 78.650 22.867 1.00 25.30 C ATOM 308 C GLY A 39 41.237 79.783 23.849 1.00 26.65 C ATOM 309 O GLY A 39 41.077 80.935 23.432 1.00 30.06 O ATOM 310 N GLU A 40 41.186 79.469 25.139 1.00 28.64 N ATOM 311 CA GLU A 40 40.982 80.469 26.193 1.00 30.13 C ATOM 312 C GLU A 40 42.330 81.204 26.446 1.00 30.46 C ATOM 313 O GLU A 40 43.401 80.665 26.161 1.00 30.63 O ATOM 314 CB GLU A 40 40.504 79.719 27.451 1.00 33.33 C ATOM 315 CG GLU A 40 40.194 80.561 28.684 1.00 49.41 C ATOM 316 CD GLU A 40 39.809 79.723 29.923 1.00 56.64 C ATOM 317 OE1 GLU A 40 40.298 78.574 30.089 1.00 59.04 O ATOM 318 OE2 GLU A 40 39.016 80.234 30.745 1.00 61.42 O ATOM 319 N LEU A 41 42.290 82.419 26.979 1.00 24.60 N ATOM 320 CA LEU A 41 43.515 83.167 27.234 1.00 22.35 C ATOM 321 C LEU A 41 43.726 83.381 28.714 1.00 23.02 C ATOM 322 O LEU A 41 42.764 83.394 29.469 1.00 27.09 O ATOM 323 CB LEU A 41 43.452 84.543 26.570 1.00 17.94 C ATOM 324 CG LEU A 41 43.138 84.628 25.073 1.00 21.05 C ATOM 325 CD1 LEU A 41 43.102 86.092 24.669 1.00 18.48 C ATOM 326 CD2 LEU A 41 44.147 83.863 24.257 1.00 17.23 C ATOM 327 N PHE A 42 44.982 83.523 29.134 1.00 20.90 N ATOM 328 CA PHE A 42 45.285 83.793 30.538 1.00 17.27 C ATOM 329 C PHE A 42 46.028 85.122 30.570 1.00 18.33 C ATOM 330 O PHE A 42 46.445 85.621 29.527 1.00 17.85 O ATOM 331 CB PHE A 42 46.065 82.641 31.218 1.00 16.17 C ATOM 332 CG PHE A 42 47.452 82.376 30.646 1.00 21.78 C ATOM 333 CD1 PHE A 42 48.574 83.040 31.151 1.00 20.55 C ATOM 334 CD2 PHE A 42 47.639 81.420 29.647 1.00 18.11 C ATOM 335 CE1 PHE A 42 49.851 82.754 30.670 1.00 23.19 C ATOM 336 CE2 PHE A 42 48.912 81.129 29.165 1.00 14.72 C ATOM 337 CZ PHE A 42 50.017 81.793 29.672 1.00 15.54 C ATOM 338 N THR A 43 46.133 85.745 31.738 1.00 22.47 N ATOM 339 CA THR A 43 46.822 87.029 31.826 1.00 23.87 C ATOM 340 C THR A 43 47.920 87.060 32.865 1.00 26.03 C ATOM 341 O THR A 43 48.749 87.968 32.872 1.00 29.37 O ATOM 342 CB THR A 43 45.852 88.154 32.158 1.00 23.25 C ATOM 343 OG1 THR A 43 45.078 87.762 33.297 1.00 28.58 O ATOM 344 CG2 THR A 43 44.929 88.446 30.962 1.00 23.04 C ATOM 345 N ASP A 44 47.912 86.092 33.768 1.00 26.37 N ATOM 346 CA ASP A 44 48.925 86.029 34.809 1.00 27.44 C ATOM 347 C ASP A 44 50.062 85.144 34.315 1.00 25.88 C ATOM 348 O ASP A 44 49.852 83.970 34.018 1.00 32.37 O ATOM 349 CB ASP A 44 48.306 85.484 36.099 1.00 28.93 C ATOM 350 CG ASP A 44 49.297 85.385 37.227 1.00 34.97 C ATOM 351 OD1 ASP A 44 50.310 86.125 37.233 1.00 44.19 O ATOM 352 OD2 ASP A 44 49.059 84.550 38.116 1.00 41.02 O ATOM 353 N TYR A 45 51.252 85.723 34.190 1.00 24.69 N ATOM 354 CA TYR A 45 52.413 84.994 33.688 1.00 22.21 C ATOM 355 C TYR A 45 53.342 84.444 34.752 1.00 24.50 C ATOM 356 O TYR A 45 54.435 83.979 34.430 1.00 27.01 O ATOM 357 CB TYR A 45 53.211 85.880 32.739 1.00 14.95 C ATOM 358 CG TYR A 45 52.516 86.152 31.420 1.00 23.14 C ATOM 359 CD1 TYR A 45 52.642 85.270 30.346 1.00 21.29 C ATOM 360 CD2 TYR A 45 51.751 87.301 31.232 1.00 23.53 C ATOM 361 CE1 TYR A 45 52.030 85.531 29.122 1.00 19.37 C ATOM 362 CE2 TYR A 45 51.132 87.566 30.008 1.00 24.30 C ATOM 363 CZ TYR A 45 51.283 86.684 28.961 1.00 22.78 C ATOM 364 OH TYR A 45 50.730 86.986 27.731 1.00 32.17 O ATOM 365 N SER A 46 52.938 84.495 36.017 1.00 23.15 N ATOM 366 CA SER A 46 53.805 83.995 37.079 1.00 26.10 C ATOM 367 C SER A 46 53.890 82.469 37.127 1.00 24.99 C ATOM 368 O SER A 46 54.829 81.909 37.699 1.00 22.59 O ATOM 369 CB SER A 46 53.373 84.560 38.438 1.00 33.89 C ATOM 370 OG SER A 46 51.999 84.313 38.679 1.00 34.01 O ATOM 371 N ASP A 47 52.922 81.795 36.509 1.00 22.31 N ATOM 372 CA ASP A 47 52.932 80.342 36.479 1.00 23.74 C ATOM 373 C ASP A 47 52.043 79.813 35.353 1.00 23.10 C ATOM 374 O ASP A 47 51.277 80.558 34.742 1.00 23.10 O ATOM 375 CB ASP A 47 52.460 79.783 37.835 1.00 21.41 C ATOM 376 CG ASP A 47 52.852 78.314 38.050 1.00 27.55 C ATOM 377 OD1 ASP A 47 53.763 77.781 37.365 1.00 29.25 O ATOM 378 OD2 ASP A 47 52.245 77.686 38.931 1.00 30.70 O ATOM 379 N HIS A 48 52.235 78.538 35.028 1.00 22.35 N ATOM 380 CA HIS A 48 51.443 77.840 34.022 1.00 21.81 C ATOM 381 C HIS A 48 50.019 77.940 34.565 1.00 20.27 C ATOM 382 O HIS A 48 49.805 77.754 35.755 1.00 24.35 O ATOM 383 CB HIS A 48 51.913 76.383 34.000 1.00 20.07 C ATOM 384 CG HIS A 48 51.307 75.550 32.917 1.00 17.87 C ATOM 385 ND1 HIS A 48 50.016 75.081 32.974 1.00 19.75 N ATOM 386 CD2 HIS A 48 51.838 75.054 31.776 1.00 17.46 C ATOM 387 CE1 HIS A 48 49.772 74.333 31.913 1.00 20.09 C ATOM 388 NE2 HIS A 48 50.864 74.300 31.173 1.00 18.07 N ATOM 389 N PRO A 49 49.026 78.225 33.711 1.00 21.45 N ATOM 390 CA PRO A 49 47.643 78.334 34.215 1.00 22.80 C ATOM 391 C PRO A 49 47.093 77.048 34.864 1.00 25.45 C ATOM 392 O PRO A 49 46.160 77.085 35.657 1.00 26.87 O ATOM 393 CB PRO A 49 46.849 78.755 32.969 1.00 16.43 C ATOM 394 CG PRO A 49 47.647 78.202 31.851 1.00 23.29 C ATOM 395 CD PRO A 49 49.081 78.455 32.257 1.00 20.00 C ATOM 396 N ARG A 50 47.655 75.911 34.474 1.00 27.36 N ATOM 397 CA ARG A 50 47.270 74.611 35.018 1.00 28.93 C ATOM 398 C ARG A 50 45.797 74.213 34.880 1.00 31.16 C ATOM 399 O ARG A 50 45.236 73.585 35.772 1.00 35.70 O ATOM 400 CB ARG A 50 47.710 74.510 36.482 1.00 26.90 C ATOM 401 CG ARG A 50 49.217 74.551 36.650 1.00 26.36 C ATOM 402 CD ARG A 50 49.620 74.532 38.095 1.00 24.69 C ATOM 403 NE ARG A 50 50.995 74.979 38.276 1.00 17.36 N ATOM 404 CZ ARG A 50 52.070 74.210 38.138 1.00 21.66 C ATOM 405 NH1 ARG A 50 51.953 72.929 37.817 1.00 24.06 N ATOM 406 NH2 ARG A 50 53.278 74.737 38.287 1.00 22.08 N ATOM 407 N LYS A 51 45.175 74.549 33.760 1.00 33.71 N ATOM 408 CA LYS A 51 43.789 74.181 33.542 1.00 32.63 C ATOM 409 C LYS A 51 43.739 72.902 32.732 1.00 32.06 C ATOM 410 O LYS A 51 44.470 72.754 31.748 1.00 31.67 O ATOM 411 CB LYS A 51 43.046 75.275 32.782 1.00 35.74 C ATOM 412 CG LYS A 51 42.406 76.298 33.677 1.00 48.31 C ATOM 413 CD LYS A 51 41.424 77.166 32.908 1.00 57.48 C ATOM 414 CE LYS A 51 40.555 77.958 33.882 1.00 64.90 C ATOM 415 NZ LYS A 51 39.596 78.881 33.213 1.00 69.24 N ATOM 416 N LEU A 52 42.952 71.940 33.197 1.00 30.47 N ATOM 417 CA LEU A 52 42.780 70.702 32.450 1.00 31.91 C ATOM 418 C LEU A 52 41.533 70.959 31.603 1.00 30.04 C ATOM 419 O LEU A 52 40.452 71.231 32.132 1.00 32.57 O ATOM 420 CB LEU A 52 42.590 69.502 33.388 1.00 33.07 C ATOM 421 CG LEU A 52 42.454 68.109 32.750 1.00 36.81 C ATOM 422 CD1 LEU A 52 43.513 67.879 31.708 1.00 36.13 C ATOM 423 CD2 LEU A 52 42.551 67.043 33.817 1.00 37.76 C ATOM 424 N VAL A 53 41.737 71.046 30.296 1.00 30.80 N ATOM 425 CA VAL A 53 40.656 71.296 29.351 1.00 30.88 C ATOM 426 C VAL A 53 40.262 69.994 28.657 1.00 30.82 C ATOM 427 O VAL A 53 41.125 69.217 28.244 1.00 29.47 O ATOM 428 CB VAL A 53 41.076 72.357 28.291 1.00 29.46 C ATOM 429 CG1 VAL A 53 39.945 72.606 27.305 1.00 27.96 C ATOM 430 CG2 VAL A 53 41.459 73.660 28.985 1.00 27.87 C ATOM 431 N THR A 54 38.959 69.737 28.592 1.00 33.87 N ATOM 432 CA THR A 54 38.435 68.539 27.947 1.00 36.01 C ATOM 433 C THR A 54 38.084 68.946 26.538 1.00 37.65 C ATOM 434 O THR A 54 37.216 69.788 26.349 1.00 41.48 O ATOM 435 CB THR A 54 37.136 68.054 28.614 1.00 37.50 C ATOM 436 OG1 THR A 54 37.354 67.866 30.020 1.00 43.90 O ATOM 437 CG2 THR A 54 36.669 66.741 27.987 1.00 37.11 C ATOM 438 N LEU A 55 38.777 68.383 25.556 1.00 38.72 N ATOM 439 CA LEU A 55 38.512 68.696 24.156 1.00 42.28 C ATOM 440 C LEU A 55 37.405 67.784 23.623 1.00 46.05 C ATOM 441 O LEU A 55 36.668 68.152 22.716 1.00 47.63 O ATOM 442 CB LEU A 55 39.799 68.573 23.341 1.00 42.42 C ATOM 443 CG LEU A 55 40.904 69.472 23.915 1.00 43.25 C ATOM 444 CD1 LEU A 55 42.239 69.120 23.307 1.00 44.99 C ATOM 445 CD2 LEU A 55 40.564 70.940 23.695 1.00 42.38 C ATOM 446 N ASN A 56 37.301 66.597 24.207 1.00 49.27 N ATOM 447 CA ASN A 56 36.278 65.598 23.886 1.00 52.79 C ATOM 448 C ASN A 56 36.484 64.537 24.969 1.00 55.51 C ATOM 449 O ASN A 56 37.484 64.587 25.676 1.00 58.55 O ATOM 450 CB ASN A 56 36.414 65.044 22.450 1.00 52.03 C ATOM 451 CG ASN A 56 37.628 64.182 22.259 1.00 53.04 C ATOM 452 OD1 ASN A 56 37.803 63.175 22.938 1.00 57.05 O ATOM 453 ND2 ASN A 56 38.470 64.558 21.317 1.00 52.91 N ATOM 454 N PRO A 57 35.557 63.574 25.128 1.00 59.16 N ATOM 455 CA PRO A 57 35.711 62.544 26.172 1.00 58.29 C ATOM 456 C PRO A 57 37.033 61.768 26.247 1.00 55.41 C ATOM 457 O PRO A 57 37.481 61.399 27.333 1.00 53.16 O ATOM 458 CB PRO A 57 34.516 61.624 25.918 1.00 60.57 C ATOM 459 CG PRO A 57 33.480 62.565 25.376 1.00 60.03 C ATOM 460 CD PRO A 57 34.296 63.373 24.390 1.00 58.18 C ATOM 461 N LYS A 58 37.646 61.524 25.099 1.00 55.04 N ATOM 462 CA LYS A 58 38.904 60.792 25.057 1.00 60.29 C ATOM 463 C LYS A 58 40.144 61.699 25.126 1.00 60.37 C ATOM 464 O LYS A 58 41.249 61.209 25.372 1.00 61.60 O ATOM 465 CB LYS A 58 38.988 59.942 23.778 1.00 63.65 C ATOM 466 CG LYS A 58 37.896 58.887 23.595 1.00 66.35 C ATOM 467 CD LYS A 58 38.104 58.150 22.269 1.00 70.09 C ATOM 468 CE LYS A 58 36.939 57.224 21.919 1.00 72.67 C ATOM 469 NZ LYS A 58 36.757 56.125 22.910 1.00 72.67 N ATOM 470 N LEU A 59 39.968 63.008 24.935 1.00 57.29 N ATOM 471 CA LEU A 59 41.107 63.928 24.927 1.00 52.60 C ATOM 472 C LEU A 59 41.109 65.119 25.901 1.00 48.68 C ATOM 473 O LEU A 59 40.371 66.089 25.739 1.00 46.42 O ATOM 474 CB LEU A 59 41.352 64.413 23.491 1.00 54.03 C ATOM 475 CG LEU A 59 42.488 65.401 23.203 1.00 58.74 C ATOM 476 CD1 LEU A 59 43.843 64.844 23.645 1.00 57.46 C ATOM 477 CD2 LEU A 59 42.500 65.713 21.717 1.00 60.50 C ATOM 478 N LYS A 60 41.986 65.040 26.891 1.00 45.10 N ATOM 479 CA LYS A 60 42.158 66.088 27.882 1.00 42.58 C ATOM 480 C LYS A 60 43.617 66.549 27.730 1.00 39.08 C ATOM 481 O LYS A 60 44.449 65.807 27.213 1.00 37.96 O ATOM 482 CB LYS A 60 41.881 65.527 29.271 1.00 47.60 C ATOM 483 CG LYS A 60 40.511 64.890 29.377 1.00 54.87 C ATOM 484 CD LYS A 60 40.319 64.187 30.706 1.00 65.73 C ATOM 485 CE LYS A 60 38.947 63.521 30.782 1.00 75.02 C ATOM 486 NZ LYS A 60 38.694 62.900 32.118 1.00 80.31 N ATOM 487 N SER A 61 43.935 67.758 28.174 1.00 32.52 N ATOM 488 CA SER A 61 45.279 68.301 28.025 1.00 28.72 C ATOM 489 C SER A 61 45.452 69.540 28.887 1.00 27.41 C ATOM 490 O SER A 61 44.488 70.215 29.216 1.00 25.07 O ATOM 491 CB SER A 61 45.520 68.657 26.559 1.00 28.27 C ATOM 492 OG SER A 61 46.673 69.455 26.408 1.00 31.69 O ATOM 493 N THR A 62 46.690 69.825 29.270 1.00 29.73 N ATOM 494 CA THR A 62 46.981 70.998 30.079 1.00 26.90 C ATOM 495 C THR A 62 47.897 71.955 29.309 1.00 25.86 C ATOM 496 O THR A 62 48.468 72.872 29.903 1.00 27.48 O ATOM 497 CB THR A 62 47.657 70.628 31.402 1.00 24.98 C ATOM 498 OG1 THR A 62 48.809 69.810 31.145 1.00 25.78 O ATOM 499 CG2 THR A 62 46.685 69.918 32.311 1.00 19.05 C ATOM 500 N GLY A 63 48.029 71.743 28.001 1.00 21.87 N ATOM 501 CA GLY A 63 48.878 72.598 27.189 1.00 19.40 C ATOM 502 C GLY A 63 48.553 74.071 27.342 1.00 18.50 C ATOM 503 O GLY A 63 47.375 74.450 27.358 1.00 25.10 O ATOM 504 N ALA A 64 49.581 74.899 27.508 1.00 15.75 N ATOM 505 CA ALA A 64 49.395 76.346 27.650 1.00 16.97 C ATOM 506 C ALA A 64 50.624 77.055 27.121 1.00 18.47 C ATOM 507 O ALA A 64 51.712 76.477 27.045 1.00 21.05 O ATOM 508 CB ALA A 64 49.160 76.729 29.107 1.00 13.17 C ATOM 509 N GLY A 65 50.461 78.313 26.767 1.00 18.60 N ATOM 510 CA GLY A 65 51.580 79.066 26.240 1.00 19.40 C ATOM 511 C GLY A 65 51.725 78.920 24.733 1.00 17.99 C ATOM 512 O GLY A 65 51.042 78.114 24.098 1.00 20.74 O ATOM 513 N ARG A 66 52.691 79.635 24.180 1.00 13.70 N ATOM 514 CA ARG A 66 52.917 79.639 22.758 1.00 14.70 C ATOM 515 C ARG A 66 53.236 78.277 22.160 1.00 15.67 C ATOM 516 O ARG A 66 52.929 78.017 21.011 1.00 14.00 O ATOM 517 CB ARG A 66 54.021 80.631 22.412 1.00 13.37 C ATOM 518 CG ARG A 66 53.917 81.168 21.003 1.00 10.81 C ATOM 519 CD ARG A 66 54.987 82.173 20.746 1.00 9.79 C ATOM 520 NE ARG A 66 54.876 82.792 19.434 1.00 10.83 N ATOM 521 CZ ARG A 66 55.871 82.849 18.551 1.00 14.11 C ATOM 522 NH1 ARG A 66 57.070 82.323 18.817 1.00 8.03 N ATOM 523 NH2 ARG A 66 55.673 83.450 17.397 1.00 12.08 N ATOM 524 N TYR A 67 53.821 77.389 22.943 1.00 16.95 N ATOM 525 CA TYR A 67 54.187 76.084 22.421 1.00 16.04 C ATOM 526 C TYR A 67 53.383 74.973 23.059 1.00 17.24 C ATOM 527 O TYR A 67 53.767 73.807 22.998 1.00 18.73 O ATOM 528 CB TYR A 67 55.694 75.870 22.588 1.00 14.39 C ATOM 529 CG TYR A 67 56.466 77.100 22.144 1.00 12.27 C ATOM 530 CD1 TYR A 67 56.457 77.508 20.808 1.00 13.75 C ATOM 531 CD2 TYR A 67 57.092 77.918 23.073 1.00 13.07 C ATOM 532 CE1 TYR A 67 57.045 78.715 20.411 1.00 12.45 C ATOM 533 CE2 TYR A 67 57.685 79.119 22.693 1.00 14.65 C ATOM 534 CZ TYR A 67 57.653 79.512 21.363 1.00 15.77 C ATOM 535 OH TYR A 67 58.218 80.709 20.995 1.00 15.40 O ATOM 536 N GLN A 68 52.273 75.351 23.687 1.00 17.19 N ATOM 537 CA GLN A 68 51.371 74.398 24.317 1.00 17.53 C ATOM 538 C GLN A 68 52.080 73.383 25.213 1.00 19.40 C ATOM 539 O GLN A 68 51.968 72.179 25.015 1.00 17.80 O ATOM 540 CB GLN A 68 50.566 73.701 23.222 1.00 14.20 C ATOM 541 CG GLN A 68 49.633 74.650 22.480 1.00 12.79 C ATOM 542 CD GLN A 68 48.516 75.138 23.373 1.00 16.36 C ATOM 543 OE1 GLN A 68 47.560 74.409 23.624 1.00 23.02 O ATOM 544 NE2 GLN A 68 48.655 76.353 23.903 1.00 18.10 N ATOM 545 N LEU A 69 52.802 73.894 26.203 1.00 18.99 N ATOM 546 CA LEU A 69 53.560 73.081 27.144 1.00 15.44 C ATOM 547 C LEU A 69 52.643 72.473 28.205 1.00 17.76 C ATOM 548 O LEU A 69 51.841 73.194 28.802 1.00 16.55 O ATOM 549 CB LEU A 69 54.601 73.975 27.817 1.00 15.28 C ATOM 550 CG LEU A 69 55.494 73.405 28.911 1.00 18.08 C ATOM 551 CD1 LEU A 69 56.393 72.309 28.337 1.00 13.04 C ATOM 552 CD2 LEU A 69 56.320 74.537 29.502 1.00 16.32 C ATOM 553 N LEU A 70 52.720 71.153 28.399 1.00 18.33 N ATOM 554 CA LEU A 70 51.912 70.459 29.413 1.00 18.02 C ATOM 555 C LEU A 70 52.424 70.846 30.802 1.00 21.18 C ATOM 556 O LEU A 70 53.639 71.004 31.000 1.00 22.37 O ATOM 557 CB LEU A 70 52.038 68.948 29.255 1.00 15.83 C ATOM 558 CG LEU A 70 51.548 68.412 27.918 1.00 16.11 C ATOM 559 CD1 LEU A 70 51.780 66.910 27.874 1.00 14.03 C ATOM 560 CD2 LEU A 70 50.075 68.741 27.771 1.00 10.39 C ATOM 561 N SER A 71 51.524 70.942 31.780 1.00 21.71 N ATOM 562 CA SER A 71 51.935 71.335 33.126 1.00 20.75 C ATOM 563 C SER A 71 52.993 70.451 33.765 1.00 23.19 C ATOM 564 O SER A 71 53.910 70.976 34.407 1.00 24.42 O ATOM 565 CB SER A 71 50.737 71.464 34.050 1.00 20.63 C ATOM 566 OG SER A 71 49.959 70.294 34.021 1.00 28.90 O ATOM 567 N ARG A 72 52.907 69.130 33.567 1.00 21.07 N ATOM 568 CA ARG A 72 53.890 68.244 34.162 1.00 25.37 C ATOM 569 C ARG A 72 55.283 68.480 33.585 1.00 26.58 C ATOM 570 O ARG A 72 56.280 68.387 34.303 1.00 29.15 O ATOM 571 CB ARG A 72 53.482 66.767 34.093 1.00 38.58 C ATOM 572 CG ARG A 72 53.853 66.005 32.828 1.00 49.33 C ATOM 573 CD ARG A 72 53.904 64.499 33.112 1.00 59.95 C ATOM 574 NE ARG A 72 54.220 63.722 31.913 1.00 69.48 N ATOM 575 CZ ARG A 72 53.339 63.419 30.957 1.00 72.96 C ATOM 576 NH1 ARG A 72 52.075 63.822 31.062 1.00 75.55 N ATOM 577 NH2 ARG A 72 53.725 62.740 29.877 1.00 68.90 N HETATM 578 N TRN A 73 55.372 68.837 32.312 1.00 23.98 N HETATM 579 CA TRN A 73 56.678 69.100 31.753 1.00 20.84 C HETATM 580 CB TRN A 73 56.672 68.961 30.248 1.00 24.56 C HETATM 581 CG TRN A 73 56.565 67.524 29.838 1.00 29.31 C HETATM 582 CD1 TRN A 73 55.609 66.962 29.035 1.00 27.77 C HETATM 583 CD2 TRN A 73 57.443 66.457 30.218 1.00 33.50 C HETATM 584 NE1 TRN A 73 55.842 65.619 28.895 1.00 29.63 N HETATM 585 CE2 TRN A 73 56.961 65.281 29.614 1.00 33.41 C HETATM 586 CE3 TRN A 73 58.591 66.370 31.011 1.00 39.19 C HETATM 587 NZ2 TRN A 73 57.495 64.036 29.715 1.00 33.85 N HETATM 588 CH2 TRN A 73 58.606 63.989 30.491 1.00 38.53 C HETATM 589 CZ3 TRN A 73 59.175 65.116 31.144 1.00 41.31 C HETATM 590 C TRN A 73 57.130 70.471 32.202 1.00 23.39 C HETATM 591 O TRN A 73 58.324 70.686 32.421 1.00 24.37 O HETATM 592 N TRN A 74 56.178 71.386 32.394 1.00 21.24 N HETATM 593 CA TRN A 74 56.512 72.726 32.878 1.00 22.81 C HETATM 594 CB TRN A 74 55.256 73.584 33.026 1.00 17.78 C HETATM 595 CG TRN A 74 55.488 74.804 33.883 1.00 24.94 C HETATM 596 CD1 TRN A 74 54.832 75.136 35.037 1.00 23.86 C HETATM 597 CD2 TRN A 74 56.465 75.845 33.671 1.00 22.99 C HETATM 598 NE1 TRN A 74 55.340 76.315 35.553 1.00 21.43 N HETATM 599 CE2 TRN A 74 56.341 76.764 34.734 1.00 21.43 C HETATM 600 CE3 TRN A 74 57.436 76.090 32.699 1.00 19.07 C HETATM 601 NZ2 TRN A 74 57.075 77.885 34.926 1.00 21.53 N HETATM 602 CH2 TRN A 74 58.011 78.086 33.962 1.00 19.54 C HETATM 603 CZ3 TRN A 74 58.216 77.229 32.858 1.00 18.70 C HETATM 604 C TRN A 74 57.218 72.609 34.247 1.00 25.04 C HETATM 605 O TRN A 74 58.274 73.212 34.462 1.00 20.11 O ATOM 606 N ASP A 75 56.631 71.832 35.159 1.00 24.41 N ATOM 607 CA ASP A 75 57.216 71.633 36.480 1.00 26.58 C ATOM 608 C ASP A 75 58.617 71.053 36.410 1.00 28.05 C ATOM 609 O ASP A 75 59.520 71.514 37.123 1.00 27.20 O ATOM 610 CB ASP A 75 56.333 70.733 37.332 1.00 29.52 C ATOM 611 CG ASP A 75 55.083 71.436 37.792 1.00 35.11 C ATOM 612 OD1 ASP A 75 55.145 72.658 38.037 1.00 36.62 O ATOM 613 OD2 ASP A 75 54.039 70.766 37.909 1.00 41.89 O ATOM 614 N ALA A 76 58.804 70.053 35.548 1.00 25.26 N ATOM 615 CA ALA A 76 60.119 69.446 35.391 1.00 26.77 C ATOM 616 C ALA A 76 61.159 70.507 34.970 1.00 25.67 C ATOM 617 O ALA A 76 62.148 70.742 35.673 1.00 30.87 O ATOM 618 CB ALA A 76 60.061 68.317 34.369 1.00 18.19 C ATOM 619 N TYR A 77 60.888 71.197 33.867 1.00 24.53 N ATOM 620 CA TYR A 77 61.786 72.218 33.347 1.00 18.46 C ATOM 621 C TYR A 77 61.944 73.475 34.179 1.00 20.53 C ATOM 622 O TYR A 77 63.017 74.062 34.179 1.00 19.50 O ATOM 623 CB TYR A 77 61.392 72.584 31.934 1.00 21.82 C ATOM 624 CG TYR A 77 61.717 71.483 30.967 1.00 19.94 C ATOM 625 CD1 TYR A 77 63.044 71.196 30.639 1.00 18.65 C ATOM 626 CD2 TYR A 77 60.710 70.696 30.410 1.00 18.08 C ATOM 627 CE1 TYR A 77 63.362 70.148 29.780 1.00 14.77 C ATOM 628 CE2 TYR A 77 61.017 69.646 29.550 1.00 18.23 C ATOM 629 CZ TYR A 77 62.347 69.381 29.242 1.00 16.65 C ATOM 630 OH TYR A 77 62.675 68.363 28.390 1.00 15.50 O ATOM 631 N ARG A 78 60.881 73.919 34.849 1.00 22.60 N ATOM 632 CA ARG A 78 60.957 75.104 35.706 1.00 25.05 C ATOM 633 C ARG A 78 62.097 74.850 36.703 1.00 29.09 C ATOM 634 O ARG A 78 63.029 75.643 36.822 1.00 28.81 O ATOM 635 CB AARG A 78 59.645 75.316 36.477 0.50 24.79 C ATOM 636 CB BARG A 78 59.638 75.287 36.478 0.50 25.52 C ATOM 637 CG AARG A 78 59.785 76.276 37.663 0.50 28.15 C ATOM 638 CG BARG A 78 59.591 76.527 37.376 0.50 30.27 C ATOM 639 CD AARG A 78 58.496 76.428 38.473 0.50 31.68 C ATOM 640 CD BARG A 78 59.359 76.195 38.860 0.50 33.42 C ATOM 641 NE AARG A 78 57.622 77.477 37.951 0.50 28.52 N ATOM 642 NE BARG A 78 57.957 75.926 39.208 0.50 30.99 N ATOM 643 CZ AARG A 78 57.749 78.769 38.230 0.50 22.14 C ATOM 644 CZ BARG A 78 57.483 74.734 39.565 0.50 28.04 C ATOM 645 NH1AARG A 78 58.719 79.179 39.033 0.50 21.21 N ATOM 646 NH1BARG A 78 58.281 73.675 39.615 0.50 30.46 N ATOM 647 NH2AARG A 78 56.907 79.645 37.695 0.50 11.62 N ATOM 648 NH2BARG A 78 56.222 74.610 39.944 0.50 24.81 N ATOM 649 N LYS A 79 62.027 73.698 37.364 1.00 31.98 N ATOM 650 CA LYS A 79 62.987 73.263 38.373 1.00 33.51 C ATOM 651 C LYS A 79 64.390 73.133 37.779 1.00 32.63 C ATOM 652 O LYS A 79 65.363 73.703 38.277 1.00 33.41 O ATOM 653 CB LYS A 79 62.528 71.903 38.902 1.00 40.35 C ATOM 654 CG LYS A 79 63.123 71.451 40.224 1.00 53.22 C ATOM 655 CD LYS A 79 62.774 69.975 40.515 1.00 60.02 C ATOM 656 CE LYS A 79 61.320 69.601 40.130 1.00 67.61 C ATOM 657 NZ LYS A 79 60.237 70.321 40.882 1.00 67.64 N ATOM 658 N GLN A 80 64.479 72.376 36.700 1.00 30.11 N ATOM 659 CA GLN A 80 65.733 72.143 36.014 1.00 27.86 C ATOM 660 C GLN A 80 66.452 73.400 35.501 1.00 29.45 C ATOM 661 O GLN A 80 67.681 73.477 35.547 1.00 29.85 O ATOM 662 CB GLN A 80 65.472 71.212 34.835 1.00 30.30 C ATOM 663 CG GLN A 80 66.711 70.869 34.019 1.00 37.00 C ATOM 664 CD GLN A 80 66.390 70.075 32.761 1.00 39.82 C ATOM 665 OE1 GLN A 80 65.468 69.246 32.736 1.00 40.19 O ATOM 666 NE2 GLN A 80 67.155 70.324 31.707 1.00 38.96 N ATOM 667 N LEU A 81 65.702 74.355 34.959 1.00 27.62 N ATOM 668 CA LEU A 81 66.309 75.561 34.403 1.00 25.85 C ATOM 669 C LEU A 81 66.329 76.752 35.353 1.00 27.39 C ATOM 670 O LEU A 81 66.885 77.794 35.024 1.00 30.57 O ATOM 671 CB LEU A 81 65.613 75.950 33.093 1.00 21.20 C ATOM 672 CG LEU A 81 65.671 74.937 31.938 1.00 25.61 C ATOM 673 CD1 LEU A 81 64.830 75.402 30.757 1.00 17.69 C ATOM 674 CD2 LEU A 81 67.106 74.752 31.503 1.00 20.30 C ATOM 675 N GLY A 82 65.716 76.603 36.522 1.00 27.52 N ATOM 676 CA GLY A 82 65.673 77.689 37.488 1.00 28.58 C ATOM 677 C GLY A 82 64.827 78.866 37.026 1.00 30.74 C ATOM 678 O GLY A 82 65.220 80.020 37.215 1.00 35.12 O ATOM 679 N LEU A 83 63.679 78.580 36.411 1.00 24.83 N ATOM 680 CA LEU A 83 62.789 79.620 35.917 1.00 26.57 C ATOM 681 C LEU A 83 61.894 80.126 37.042 1.00 25.96 C ATOM 682 O LEU A 83 61.355 79.348 37.828 1.00 25.07 O ATOM 683 CB LEU A 83 61.955 79.096 34.734 1.00 23.93 C ATOM 684 CG LEU A 83 62.811 78.576 33.573 1.00 25.72 C ATOM 685 CD1 LEU A 83 61.932 77.944 32.521 1.00 22.56 C ATOM 686 CD2 LEU A 83 63.655 79.693 32.976 1.00 26.92 C ATOM 687 N LYS A 84 61.723 81.438 37.099 1.00 27.94 N ATOM 688 CA LYS A 84 60.911 82.043 38.141 1.00 30.75 C ATOM 689 C LYS A 84 59.489 82.423 37.716 1.00 26.30 C ATOM 690 O LYS A 84 58.689 82.862 38.535 1.00 27.27 O ATOM 691 CB LYS A 84 61.684 83.225 38.748 1.00 37.63 C ATOM 692 CG LYS A 84 63.045 82.776 39.302 1.00 47.77 C ATOM 693 CD LYS A 84 63.787 83.861 40.061 1.00 61.91 C ATOM 694 CE LYS A 84 64.315 84.953 39.141 1.00 69.10 C ATOM 695 NZ LYS A 84 64.860 86.095 39.939 1.00 74.01 N ATOM 696 N ASP A 85 59.157 82.216 36.448 1.00 23.37 N ATOM 697 CA ASP A 85 57.825 82.557 35.961 1.00 19.73 C ATOM 698 C ASP A 85 57.537 81.840 34.642 1.00 17.13 C ATOM 699 O ASP A 85 58.415 81.152 34.095 1.00 16.88 O ATOM 700 CB ASP A 85 57.683 84.088 35.794 1.00 21.62 C ATOM 701 CG ASP A 85 58.705 84.684 34.817 1.00 23.39 C ATOM 702 OD1 ASP A 85 58.952 84.088 33.751 1.00 23.89 O ATOM 703 OD2 ASP A 85 59.258 85.766 35.097 1.00 27.18 O ATOM 704 N PHE A 86 56.323 82.026 34.134 1.00 12.40 N ATOM 705 CA PHE A 86 55.887 81.439 32.876 1.00 13.00 C ATOM 706 C PHE A 86 55.794 82.570 31.828 1.00 14.80 C ATOM 707 O PHE A 86 54.879 82.582 30.994 1.00 14.74 O ATOM 708 CB PHE A 86 54.516 80.775 33.082 1.00 15.01 C ATOM 709 CG PHE A 86 54.134 79.773 32.002 1.00 15.85 C ATOM 710 CD1 PHE A 86 54.973 78.711 31.678 1.00 12.37 C ATOM 711 CD2 PHE A 86 52.937 79.905 31.304 1.00 14.88 C ATOM 712 CE1 PHE A 86 54.625 77.800 30.672 1.00 13.28 C ATOM 713 CE2 PHE A 86 52.582 78.999 30.298 1.00 10.51 C ATOM 714 CZ PHE A 86 53.424 77.951 29.981 1.00 11.52 C ATOM 715 N SER A 87 56.733 83.521 31.880 1.00 14.88 N ATOM 716 CA SER A 87 56.764 84.651 30.938 1.00 18.48 C ATOM 717 C SER A 87 57.191 84.162 29.545 1.00 19.26 C ATOM 718 O SER A 87 57.741 83.056 29.407 1.00 15.51 O ATOM 719 CB SER A 87 57.759 85.720 31.417 1.00 17.46 C ATOM 720 OG SER A 87 59.106 85.257 31.306 1.00 12.40 O ATOM 721 N PRO A 88 56.943 84.976 28.495 1.00 18.86 N ATOM 722 CA PRO A 88 57.332 84.574 27.143 1.00 16.71 C ATOM 723 C PRO A 88 58.772 84.082 27.074 1.00 15.67 C ATOM 724 O PRO A 88 59.030 83.071 26.432 1.00 15.44 O ATOM 725 CB PRO A 88 57.100 85.851 26.333 1.00 14.26 C ATOM 726 CG PRO A 88 55.847 86.368 26.975 1.00 9.59 C ATOM 727 CD PRO A 88 56.166 86.230 28.454 1.00 16.14 C ATOM 728 N LYS A 89 59.697 84.773 27.744 1.00 14.56 N ATOM 729 CA LYS A 89 61.099 84.355 27.748 1.00 14.55 C ATOM 730 C LYS A 89 61.245 82.936 28.324 1.00 17.86 C ATOM 731 O LYS A 89 62.014 82.118 27.812 1.00 14.41 O ATOM 732 CB LYS A 89 61.958 85.293 28.594 1.00 18.32 C ATOM 733 CG LYS A 89 63.383 84.771 28.808 1.00 19.66 C ATOM 734 CD LYS A 89 64.301 85.742 29.559 1.00 27.62 C ATOM 735 CE LYS A 89 65.765 85.518 29.102 1.00 35.79 C ATOM 736 NZ LYS A 89 66.864 86.043 29.988 1.00 37.84 N ATOM 737 N SER A 90 60.537 82.659 29.416 1.00 14.86 N ATOM 738 CA SER A 90 60.599 81.345 30.039 1.00 15.35 C ATOM 739 C SER A 90 60.021 80.273 29.104 1.00 18.04 C ATOM 740 O SER A 90 60.552 79.155 29.002 1.00 16.71 O ATOM 741 CB SER A 90 59.831 81.340 31.358 1.00 11.40 C ATOM 742 OG SER A 90 60.485 82.128 32.323 1.00 20.67 O ATOM 743 N GLN A 91 58.937 80.617 28.416 1.00 16.50 N ATOM 744 CA GLN A 91 58.312 79.681 27.491 1.00 16.60 C ATOM 745 C GLN A 91 59.261 79.323 26.355 1.00 15.38 C ATOM 746 O GLN A 91 59.377 78.149 26.002 1.00 14.00 O ATOM 747 CB GLN A 91 57.004 80.242 26.954 1.00 12.34 C ATOM 748 CG GLN A 91 55.944 80.380 28.017 1.00 12.80 C ATOM 749 CD GLN A 91 54.656 80.909 27.462 1.00 13.70 C ATOM 750 OE1 GLN A 91 54.261 80.529 26.368 1.00 17.44 O ATOM 751 NE2 GLN A 91 53.985 81.789 28.210 1.00 10.11 N ATOM 752 N ASP A 92 59.948 80.326 25.807 1.00 14.81 N ATOM 753 CA ASP A 92 60.927 80.121 24.743 1.00 15.45 C ATOM 754 C ASP A 92 62.053 79.220 25.259 1.00 17.26 C ATOM 755 O ASP A 92 62.527 78.313 24.549 1.00 15.76 O ATOM 756 CB ASP A 92 61.569 81.454 24.316 1.00 14.03 C ATOM 757 CG ASP A 92 60.656 82.317 23.448 1.00 18.07 C ATOM 758 OD1 ASP A 92 59.540 81.896 23.067 1.00 17.73 O ATOM 759 OD2 ASP A 92 61.083 83.441 23.136 1.00 21.90 O ATOM 760 N ALA A 93 62.499 79.498 26.486 1.00 14.47 N ATOM 761 CA ALA A 93 63.594 78.746 27.097 1.00 13.15 C ATOM 762 C ALA A 93 63.304 77.257 27.159 1.00 14.09 C ATOM 763 O ALA A 93 64.155 76.435 26.789 1.00 12.05 O ATOM 764 CB ALA A 93 63.906 79.280 28.490 1.00 6.82 C ATOM 765 N VAL A 94 62.114 76.912 27.643 1.00 13.64 N ATOM 766 CA VAL A 94 61.708 75.514 27.753 1.00 17.17 C ATOM 767 C VAL A 94 61.601 74.846 26.374 1.00 19.58 C ATOM 768 O VAL A 94 62.064 73.710 26.186 1.00 19.93 O ATOM 769 CB VAL A 94 60.374 75.362 28.501 1.00 15.16 C ATOM 770 CG1 VAL A 94 59.921 73.926 28.460 1.00 10.94 C ATOM 771 CG2 VAL A 94 60.530 75.833 29.959 1.00 12.31 C ATOM 772 N ALA A 95 61.002 75.542 25.411 1.00 16.17 N ATOM 773 CA ALA A 95 60.871 74.992 24.073 1.00 14.41 C ATOM 774 C ALA A 95 62.251 74.680 23.501 1.00 19.36 C ATOM 775 O ALA A 95 62.482 73.572 22.995 1.00 21.21 O ATOM 776 CB ALA A 95 60.140 75.959 23.180 1.00 10.22 C ATOM 777 N LEU A 96 63.171 75.644 23.599 1.00 18.38 N ATOM 778 CA LEU A 96 64.531 75.464 23.083 1.00 19.65 C ATOM 779 C LEU A 96 65.253 74.339 23.821 1.00 17.83 C ATOM 780 O LEU A 96 66.006 73.569 23.215 1.00 15.47 O ATOM 781 CB LEU A 96 65.330 76.770 23.178 1.00 17.84 C ATOM 782 CG LEU A 96 64.893 77.878 22.218 1.00 21.37 C ATOM 783 CD1 LEU A 96 65.622 79.176 22.540 1.00 20.61 C ATOM 784 CD2 LEU A 96 65.156 77.454 20.788 1.00 20.60 C ATOM 785 N GLN A 97 65.001 74.226 25.122 1.00 15.24 N ATOM 786 CA GLN A 97 65.634 73.177 25.909 1.00 16.65 C ATOM 787 C GLN A 97 65.191 71.816 25.399 1.00 15.91 C ATOM 788 O GLN A 97 66.004 70.899 25.286 1.00 19.67 O ATOM 789 CB GLN A 97 65.279 73.311 27.385 1.00 13.83 C ATOM 790 CG GLN A 97 65.983 72.306 28.275 1.00 23.66 C ATOM 791 CD GLN A 97 67.494 72.462 28.239 1.00 27.25 C ATOM 792 OE1 GLN A 97 68.001 73.565 28.051 1.00 31.61 O ATOM 793 NE2 GLN A 97 68.220 71.358 28.406 1.00 29.59 N ATOM 794 N GLN A 98 63.901 71.678 25.111 1.00 15.27 N ATOM 795 CA GLN A 98 63.369 70.405 24.610 1.00 15.40 C ATOM 796 C GLN A 98 63.942 70.091 23.240 1.00 15.84 C ATOM 797 O GLN A 98 64.272 68.945 22.953 1.00 20.31 O ATOM 798 CB GLN A 98 61.841 70.426 24.563 1.00 15.11 C ATOM 799 CG GLN A 98 61.211 70.613 25.936 1.00 18.40 C ATOM 800 CD GLN A 98 59.716 70.733 25.855 1.00 22.64 C ATOM 801 OE1 GLN A 98 59.007 69.749 26.019 1.00 29.25 O ATOM 802 NE2 GLN A 98 59.224 71.939 25.593 1.00 21.91 N ATOM 803 N ILE A 99 64.088 71.119 22.404 1.00 16.68 N ATOM 804 CA ILE A 99 64.650 70.958 21.068 1.00 15.76 C ATOM 805 C ILE A 99 66.115 70.527 21.176 1.00 19.54 C ATOM 806 O ILE A 99 66.588 69.674 20.418 1.00 22.05 O ATOM 807 CB ILE A 99 64.533 72.263 20.281 1.00 13.80 C ATOM 808 CG1 ILE A 99 63.052 72.514 19.959 1.00 14.65 C ATOM 809 CG2 ILE A 99 65.376 72.218 19.014 1.00 10.99 C ATOM 810 CD1 ILE A 99 62.758 73.883 19.405 1.00 12.56 C ATOM 811 N LYS A 100 66.822 71.104 22.138 1.00 19.70 N ATOM 812 CA LYS A 100 68.225 70.781 22.379 1.00 20.20 C ATOM 813 C LYS A 100 68.374 69.300 22.770 1.00 20.96 C ATOM 814 O LYS A 100 69.212 68.579 22.229 1.00 19.69 O ATOM 815 CB LYS A 100 68.772 71.666 23.502 1.00 16.54 C ATOM 816 CG LYS A 100 70.226 71.411 23.884 1.00 17.37 C ATOM 817 CD LYS A 100 70.561 72.143 25.174 1.00 21.53 C ATOM 818 CE LYS A 100 71.914 71.746 25.740 1.00 26.60 C ATOM 819 NZ LYS A 100 73.000 72.131 24.803 1.00 28.79 N ATOM 820 N GLU A 101 67.517 68.845 23.672 1.00 20.47 N ATOM 821 CA GLU A 101 67.547 67.468 24.142 1.00 22.35 C ATOM 822 C GLU A 101 67.214 66.418 23.091 1.00 22.30 C ATOM 823 O GLU A 101 67.538 65.250 23.257 1.00 24.00 O ATOM 824 CB GLU A 101 66.664 67.334 25.378 1.00 21.54 C ATOM 825 CG GLU A 101 67.264 68.076 26.559 1.00 21.38 C ATOM 826 CD GLU A 101 66.339 68.182 27.750 1.00 26.69 C ATOM 827 OE1 GLU A 101 65.212 67.647 27.691 1.00 28.41 O ATOM 828 OE2 GLU A 101 66.748 68.819 28.746 1.00 22.77 O ATOM 829 N ARG A 102 66.615 66.849 21.993 1.00 21.69 N ATOM 830 CA ARG A 102 66.272 65.943 20.905 1.00 22.72 C ATOM 831 C ARG A 102 67.365 65.999 19.845 1.00 22.77 C ATOM 832 O ARG A 102 67.237 65.393 18.787 1.00 22.18 O ATOM 833 CB ARG A 102 64.912 66.330 20.307 1.00 19.36 C ATOM 834 CG ARG A 102 63.800 66.295 21.344 1.00 22.04 C ATOM 835 CD ARG A 102 63.148 64.940 21.456 1.00 27.29 C ATOM 836 NE ARG A 102 64.102 63.839 21.399 1.00 43.55 N ATOM 837 CZ ARG A 102 64.132 62.910 20.442 1.00 44.23 C ATOM 838 NH1 ARG A 102 63.249 62.936 19.447 1.00 46.45 N ATOM 839 NH2 ARG A 102 65.079 61.976 20.456 1.00 44.59 N ATOM 840 N GLY A 103 68.419 66.764 20.127 1.00 21.97 N ATOM 841 CA GLY A 103 69.529 66.899 19.203 1.00 21.01 C ATOM 842 C GLY A 103 69.215 67.620 17.902 1.00 22.04 C ATOM 843 O GLY A 103 69.986 67.500 16.938 1.00 24.37 O ATOM 844 N ALA A 104 68.158 68.438 17.895 1.00 20.01 N ATOM 845 CA ALA A 104 67.744 69.158 16.683 1.00 18.23 C ATOM 846 C ALA A 104 68.342 70.542 16.463 1.00 18.07 C ATOM 847 O ALA A 104 68.200 71.111 15.368 1.00 23.85 O ATOM 848 CB ALA A 104 66.217 69.227 16.587 1.00 12.00 C ATOM 849 N LEU A 105 69.025 71.092 17.462 1.00 17.66 N ATOM 850 CA LEU A 105 69.630 72.425 17.295 1.00 21.19 C ATOM 851 C LEU A 105 70.598 72.522 16.109 1.00 21.06 C ATOM 852 O LEU A 105 70.511 73.454 15.316 1.00 22.32 O ATOM 853 CB LEU A 105 70.324 72.896 18.567 1.00 21.06 C ATOM 854 CG LEU A 105 69.428 73.328 19.728 1.00 24.09 C ATOM 855 CD1 LEU A 105 70.302 73.772 20.878 1.00 23.71 C ATOM 856 CD2 LEU A 105 68.514 74.461 19.300 1.00 18.52 C ATOM 857 N PRO A 106 71.539 71.569 15.976 1.00 21.92 N ATOM 858 CA PRO A 106 72.463 71.645 14.834 1.00 20.01 C ATOM 859 C PRO A 106 71.684 71.585 13.511 1.00 20.71 C ATOM 860 O PRO A 106 72.008 72.309 12.567 1.00 22.88 O ATOM 861 CB PRO A 106 73.336 70.401 15.016 1.00 23.84 C ATOM 862 CG PRO A 106 73.346 70.210 16.519 1.00 22.24 C ATOM 863 CD PRO A 106 71.892 70.450 16.872 1.00 21.21 C ATOM 864 N MET A 107 70.633 70.762 13.468 1.00 19.29 N ATOM 865 CA MET A 107 69.804 70.619 12.274 1.00 19.74 C ATOM 866 C MET A 107 69.128 71.947 11.922 1.00 18.86 C ATOM 867 O MET A 107 69.081 72.339 10.743 1.00 17.90 O ATOM 868 CB MET A 107 68.746 69.537 12.486 1.00 19.09 C ATOM 869 CG MET A 107 69.296 68.163 12.793 1.00 20.67 C ATOM 870 SD MET A 107 67.931 67.093 13.241 1.00 32.91 S ATOM 871 CE MET A 107 68.755 65.667 13.918 1.00 32.56 C ATOM 872 N ILE A 108 68.598 72.625 12.939 1.00 14.41 N ATOM 873 CA ILE A 108 67.943 73.916 12.749 1.00 16.71 C ATOM 874 C ILE A 108 68.971 74.968 12.301 1.00 17.07 C ATOM 875 O ILE A 108 68.777 75.659 11.309 1.00 17.92 O ATOM 876 CB ILE A 108 67.243 74.380 14.045 1.00 16.62 C ATOM 877 CG1 ILE A 108 66.051 73.460 14.347 1.00 14.63 C ATOM 878 CG2 ILE A 108 66.786 75.827 13.907 1.00 15.80 C ATOM 879 CD1 ILE A 108 65.451 73.676 15.714 1.00 6.41 C ATOM 880 N ASP A 109 70.086 75.051 13.007 1.00 14.66 N ATOM 881 CA ASP A 109 71.120 76.000 12.665 1.00 14.97 C ATOM 882 C ASP A 109 71.607 75.840 11.237 1.00 21.31 C ATOM 883 O ASP A 109 71.823 76.843 10.544 1.00 24.60 O ATOM 884 CB ASP A 109 72.315 75.853 13.603 1.00 16.81 C ATOM 885 CG ASP A 109 72.045 76.379 14.996 1.00 19.46 C ATOM 886 OD1 ASP A 109 71.074 77.137 15.191 1.00 15.53 O ATOM 887 OD2 ASP A 109 72.833 76.039 15.900 1.00 21.44 O ATOM 888 N ARG A 110 71.796 74.599 10.789 1.00 21.60 N ATOM 889 CA ARG A 110 72.286 74.375 9.429 1.00 25.50 C ATOM 890 C ARG A 110 71.224 74.435 8.322 1.00 25.00 C ATOM 891 O ARG A 110 71.560 74.427 7.141 1.00 26.94 O ATOM 892 CB ARG A 110 73.114 73.083 9.334 1.00 27.24 C ATOM 893 CG ARG A 110 72.324 71.811 9.228 1.00 37.21 C ATOM 894 CD ARG A 110 73.239 70.605 9.035 1.00 47.45 C ATOM 895 NE ARG A 110 73.646 69.979 10.294 1.00 52.97 N ATOM 896 CZ ARG A 110 73.153 68.831 10.769 1.00 53.99 C ATOM 897 NH1 ARG A 110 72.216 68.156 10.105 1.00 49.86 N ATOM 898 NH2 ARG A 110 73.626 68.335 11.907 1.00 59.01 N ATOM 899 N GLY A 111 69.948 74.504 8.694 1.00 24.00 N ATOM 900 CA GLY A 111 68.897 74.568 7.690 1.00 20.31 C ATOM 901 C GLY A 111 68.243 73.249 7.296 1.00 21.03 C ATOM 902 O GLY A 111 67.456 73.217 6.353 1.00 24.00 O ATOM 903 N ASP A 112 68.531 72.166 8.014 1.00 19.36 N ATOM 904 CA ASP A 112 67.921 70.870 7.722 1.00 20.98 C ATOM 905 C ASP A 112 66.625 70.802 8.511 1.00 20.84 C ATOM 906 O ASP A 112 66.488 70.021 9.460 1.00 22.11 O ATOM 907 CB ASP A 112 68.858 69.725 8.127 1.00 27.60 C ATOM 908 CG ASP A 112 69.997 69.522 7.139 1.00 36.86 C ATOM 909 OD1 ASP A 112 69.806 69.809 5.937 1.00 42.42 O ATOM 910 OD2 ASP A 112 71.085 69.070 7.558 1.00 39.47 O ATOM 911 N ILE A 113 65.666 71.619 8.101 1.00 18.38 N ATOM 912 CA ILE A 113 64.385 71.717 8.792 1.00 20.85 C ATOM 913 C ILE A 113 63.510 70.468 8.777 1.00 22.95 C ATOM 914 O ILE A 113 62.882 70.141 9.790 1.00 25.99 O ATOM 915 CB ILE A 113 63.608 72.967 8.309 1.00 21.85 C ATOM 916 CG1 ILE A 113 64.532 74.184 8.408 1.00 22.10 C ATOM 917 CG2 ILE A 113 62.367 73.214 9.164 1.00 20.36 C ATOM 918 CD1 ILE A 113 65.250 74.300 9.738 1.00 13.32 C ATOM 919 N ARG A 114 63.489 69.754 7.656 1.00 22.15 N ATOM 920 CA ARG A 114 62.701 68.526 7.543 1.00 21.32 C ATOM 921 C ARG A 114 63.127 67.533 8.646 1.00 18.08 C ATOM 922 O ARG A 114 62.290 66.934 9.320 1.00 17.19 O ATOM 923 CB ARG A 114 62.924 67.922 6.159 1.00 21.72 C ATOM 924 CG ARG A 114 61.713 67.299 5.558 1.00 32.53 C ATOM 925 CD ARG A 114 61.957 66.927 4.100 1.00 41.82 C ATOM 926 NE ARG A 114 62.133 68.110 3.264 1.00 49.24 N ATOM 927 CZ ARG A 114 61.139 68.786 2.682 1.00 56.08 C ATOM 928 NH1 ARG A 114 59.872 68.397 2.826 1.00 54.88 N ATOM 929 NH2 ARG A 114 61.413 69.891 1.990 1.00 57.87 N ATOM 930 N GLN A 115 64.436 67.422 8.877 1.00 18.95 N ATOM 931 CA GLN A 115 64.985 66.523 9.905 1.00 20.49 C ATOM 932 C GLN A 115 64.613 67.018 11.289 1.00 21.60 C ATOM 933 O GLN A 115 64.253 66.225 12.156 1.00 21.52 O ATOM 934 CB GLN A 115 66.526 66.444 9.851 1.00 26.40 C ATOM 935 CG GLN A 115 67.152 65.606 8.734 1.00 42.55 C ATOM 936 CD GLN A 115 66.963 66.200 7.323 1.00 53.66 C ATOM 937 OE1 GLN A 115 66.783 65.460 6.349 1.00 59.36 O ATOM 938 NE2 GLN A 115 67.004 67.532 7.212 1.00 52.32 N ATOM 939 N ALA A 116 64.785 68.320 11.516 1.00 19.37 N ATOM 940 CA ALA A 116 64.466 68.923 12.803 1.00 15.94 C ATOM 941 C ALA A 116 62.993 68.675 13.154 1.00 13.08 C ATOM 942 O ALA A 116 62.667 68.307 14.274 1.00 14.84 O ATOM 943 CB ALA A 116 64.767 70.424 12.769 1.00 15.32 C ATOM 944 N ILE A 117 62.111 68.815 12.172 1.00 16.40 N ATOM 945 CA ILE A 117 60.682 68.610 12.378 1.00 16.38 C ATOM 946 C ILE A 117 60.425 67.178 12.820 1.00 19.33 C ATOM 947 O ILE A 117 59.713 66.932 13.793 1.00 19.82 O ATOM 948 CB ILE A 117 59.907 68.916 11.090 1.00 14.85 C ATOM 949 CG1 ILE A 117 59.891 70.427 10.849 1.00 17.23 C ATOM 950 CG2 ILE A 117 58.506 68.354 11.163 1.00 13.51 C ATOM 951 CD1 ILE A 117 59.343 70.801 9.495 1.00 19.49 C ATOM 952 N ASP A 118 61.043 66.232 12.121 1.00 22.70 N ATOM 953 CA ASP A 118 60.890 64.823 12.453 1.00 20.47 C ATOM 954 C ASP A 118 61.393 64.526 13.868 1.00 21.27 C ATOM 955 O ASP A 118 60.752 63.799 14.621 1.00 20.98 O ATOM 956 CB ASP A 118 61.621 63.937 11.444 1.00 22.11 C ATOM 957 CG ASP A 118 61.598 62.471 11.846 1.00 23.30 C ATOM 958 OD1 ASP A 118 60.505 61.880 11.900 1.00 23.53 O ATOM 959 OD2 ASP A 118 62.670 61.914 12.151 1.00 27.21 O ATOM 960 N ARG A 119 62.555 65.061 14.219 1.00 20.42 N ATOM 961 CA ARG A 119 63.114 64.850 15.557 1.00 21.11 C ATOM 962 C ARG A 119 62.232 65.430 16.638 1.00 21.67 C ATOM 963 O ARG A 119 62.175 64.888 17.741 1.00 23.22 O ATOM 964 CB ARG A 119 64.497 65.493 15.691 1.00 20.90 C ATOM 965 CG ARG A 119 65.581 64.696 15.061 1.00 30.02 C ATOM 966 CD ARG A 119 65.762 63.386 15.793 1.00 36.92 C ATOM 967 NE ARG A 119 67.016 63.400 16.523 1.00 47.33 N ATOM 968 CZ ARG A 119 68.184 63.051 15.996 1.00 53.56 C ATOM 969 NH1 ARG A 119 68.257 62.641 14.733 1.00 57.35 N ATOM 970 NH2 ARG A 119 69.290 63.176 16.714 1.00 57.13 N ATOM 971 N CYS A 120 61.566 66.540 16.332 1.00 16.99 N ATOM 972 CA CYS A 120 60.710 67.190 17.304 1.00 18.37 C ATOM 973 C CYS A 120 59.264 66.733 17.327 1.00 17.75 C ATOM 974 O CYS A 120 58.501 67.168 18.198 1.00 15.80 O ATOM 975 CB CYS A 120 60.790 68.710 17.126 1.00 17.93 C ATOM 976 SG CYS A 120 62.463 69.309 17.525 1.00 19.59 S ATOM 977 N SER A 121 58.888 65.837 16.416 1.00 17.11 N ATOM 978 CA SER A 121 57.511 65.367 16.365 1.00 16.49 C ATOM 979 C SER A 121 57.051 64.659 17.640 1.00 19.62 C ATOM 980 O SER A 121 55.853 64.599 17.925 1.00 21.33 O ATOM 981 CB SER A 121 57.294 64.469 15.160 1.00 16.57 C ATOM 982 OG SER A 121 58.164 63.352 15.190 1.00 19.44 O ATOM 983 N ASN A 122 57.982 64.125 18.424 1.00 20.29 N ATOM 984 CA ASN A 122 57.571 63.442 19.641 1.00 15.45 C ATOM 985 C ASN A 122 57.208 64.421 20.743 1.00 23.24 C ATOM 986 O ASN A 122 56.621 64.024 21.761 1.00 21.10 O ATOM 987 CB ASN A 122 58.625 62.491 20.151 1.00 16.40 C ATOM 988 CG ASN A 122 59.704 63.196 20.876 1.00 20.16 C ATOM 989 OD1 ASN A 122 59.908 62.972 22.068 1.00 30.55 O ATOM 990 ND2 ASN A 122 60.410 64.075 20.174 1.00 19.98 N ATOM 991 N ILE A 123 57.523 65.704 20.552 1.00 22.88 N ATOM 992 CA ILE A 123 57.212 66.714 21.567 1.00 19.03 C ATOM 993 C ILE A 123 55.935 67.457 21.231 1.00 18.85 C ATOM 994 O ILE A 123 55.086 67.682 22.097 1.00 17.75 O ATOM 995 CB ILE A 123 58.324 67.771 21.701 1.00 18.44 C ATOM 996 CG1 ILE A 123 59.647 67.114 22.075 1.00 18.51 C ATOM 997 CG2 ILE A 123 57.948 68.815 22.764 1.00 11.56 C ATOM 998 CD1 ILE A 123 60.834 68.031 21.819 1.00 22.14 C HETATM 999 N TRN A 124 55.805 67.849 19.973 1.00 15.69 N HETATM 1000 CA TRN A 124 54.646 68.614 19.522 1.00 19.12 C HETATM 1001 CB TRN A 124 55.107 69.928 18.852 1.00 16.33 C HETATM 1002 CG TRN A 124 55.611 70.912 19.881 1.00 14.57 C HETATM 1003 CD1 TRN A 124 54.856 71.614 20.808 1.00 12.84 C HETATM 1004 CD2 TRN A 124 56.971 71.233 20.164 1.00 11.45 C HETATM 1005 NE1 TRN A 124 55.677 72.330 21.641 1.00 7.85 N HETATM 1006 CE2 TRN A 124 56.975 72.120 21.264 1.00 9.67 C HETATM 1007 CE3 TRN A 124 58.196 70.864 19.607 1.00 11.42 C HETATM 1008 NZ2 TRN A 124 58.060 72.670 21.854 1.00 17.17 N HETATM 1009 CH2 TRN A 124 59.239 72.290 21.284 1.00 14.26 C HETATM 1010 CZ3 TRN A 124 59.345 71.405 20.179 1.00 15.69 C HETATM 1011 C TRN A 124 53.732 67.828 18.608 1.00 19.84 C HETATM 1012 O TRN A 124 54.143 67.396 17.533 1.00 21.00 O ATOM 1013 N ALA A 125 52.466 67.742 19.009 1.00 20.07 N ATOM 1014 CA ALA A 125 51.456 66.992 18.277 1.00 23.26 C ATOM 1015 C ALA A 125 51.142 67.462 16.851 1.00 24.89 C ATOM 1016 O ALA A 125 50.664 66.668 16.049 1.00 27.53 O ATOM 1017 CB ALA A 125 50.187 66.922 19.094 1.00 26.15 C ATOM 1018 N SER A 126 51.385 68.735 16.535 1.00 20.49 N ATOM 1019 CA SER A 126 51.097 69.225 15.193 1.00 20.17 C ATOM 1020 C SER A 126 52.194 68.891 14.179 1.00 21.77 C ATOM 1021 O SER A 126 51.978 68.994 12.971 1.00 23.27 O ATOM 1022 CB SER A 126 50.882 70.729 15.218 1.00 19.43 C ATOM 1023 OG SER A 126 52.088 71.379 15.565 1.00 20.77 O ATOM 1024 N LEU A 127 53.366 68.493 14.663 1.00 16.19 N ATOM 1025 CA LEU A 127 54.473 68.166 13.776 1.00 20.91 C ATOM 1026 C LEU A 127 54.363 66.734 13.277 1.00 23.07 C ATOM 1027 O LEU A 127 54.121 65.831 14.056 1.00 24.73 O ATOM 1028 CB LEU A 127 55.798 68.308 14.517 1.00 18.41 C ATOM 1029 CG LEU A 127 56.150 69.694 15.021 1.00 19.66 C ATOM 1030 CD1 LEU A 127 57.577 69.704 15.539 1.00 14.53 C ATOM 1031 CD2 LEU A 127 55.992 70.685 13.894 1.00 15.84 C ATOM 1032 N PRO A 128 54.680 66.487 12.006 1.00 21.16 N ATOM 1033 CA PRO A 128 54.567 65.097 11.546 1.00 21.16 C ATOM 1034 C PRO A 128 55.843 64.248 11.774 1.00 23.75 C ATOM 1035 O PRO A 128 56.965 64.768 11.748 1.00 23.02 O ATOM 1036 CB PRO A 128 54.274 65.277 10.054 1.00 16.74 C ATOM 1037 CG PRO A 128 55.145 66.474 9.704 1.00 18.18 C ATOM 1038 CD PRO A 128 54.958 67.409 10.889 1.00 18.45 C ATOM 1039 N GLY A 129 55.663 62.953 12.044 1.00 23.47 N ATOM 1040 CA GLY A 129 56.797 62.049 12.205 1.00 21.70 C ATOM 1041 C GLY A 129 57.110 61.498 10.807 1.00 20.98 C ATOM 1042 O GLY A 129 56.202 61.387 9.987 1.00 22.39 O ATOM 1043 N ALA A 130 58.352 61.106 10.536 1.00 20.67 N ATOM 1044 CA ALA A 130 58.736 60.587 9.215 1.00 24.36 C ATOM 1045 C ALA A 130 58.076 59.285 8.742 1.00 29.33 C ATOM 1046 O ALA A 130 57.979 59.057 7.541 1.00 32.47 O ATOM 1047 CB ALA A 130 60.229 60.457 9.116 1.00 24.04 C ATOM 1048 N GLY A 131 57.675 58.411 9.662 1.00 32.19 N ATOM 1049 CA GLY A 131 57.028 57.167 9.264 1.00 38.52 C ATOM 1050 C GLY A 131 55.535 57.362 9.038 1.00 45.06 C ATOM 1051 O GLY A 131 54.809 56.414 8.724 1.00 42.04 O ATOM 1052 N TYR A 132 55.079 58.605 9.207 1.00 53.40 N ATOM 1053 CA TYR A 132 53.672 58.974 9.037 1.00 59.69 C ATOM 1054 C TYR A 132 53.285 59.089 7.574 1.00 59.52 C ATOM 1055 O TYR A 132 54.013 59.677 6.766 1.00 56.36 O ATOM 1056 CB TYR A 132 53.365 60.318 9.710 1.00 65.06 C ATOM 1057 CG TYR A 132 53.233 60.308 11.227 1.00 68.41 C ATOM 1058 CD1 TYR A 132 53.654 59.219 12.001 1.00 66.09 C ATOM 1059 CD2 TYR A 132 52.728 61.429 11.888 1.00 68.31 C ATOM 1060 CE1 TYR A 132 53.576 59.265 13.389 1.00 67.68 C ATOM 1061 CE2 TYR A 132 52.644 61.481 13.264 1.00 66.26 C ATOM 1062 CZ TYR A 132 53.068 60.410 14.010 1.00 67.18 C ATOM 1063 OH TYR A 132 52.983 60.518 15.375 1.00 66.65 O ATOM 1064 N GLY A 133 52.071 58.627 7.289 1.00 60.50 N ATOM 1065 CA GLY A 133 51.529 58.630 5.946 1.00 61.18 C ATOM 1066 C GLY A 133 51.786 59.838 5.068 1.00 62.54 C ATOM 1067 O GLY A 133 52.198 59.676 3.909 1.00 66.23 O ATOM 1068 N GLN A 134 51.596 61.046 5.596 1.00 59.64 N ATOM 1069 CA GLN A 134 51.778 62.233 4.764 1.00 56.42 C ATOM 1070 C GLN A 134 52.891 63.205 5.203 1.00 51.10 C ATOM 1071 O GLN A 134 52.751 64.419 5.043 1.00 49.17 O ATOM 1072 CB GLN A 134 50.425 62.973 4.619 1.00 58.28 C ATOM 1073 CG GLN A 134 49.199 62.057 4.322 1.00 65.73 C ATOM 1074 CD GLN A 134 48.983 61.700 2.832 1.00 69.37 C ATOM 1075 OE1 GLN A 134 47.843 61.653 2.367 1.00 71.24 O ATOM 1076 NE2 GLN A 134 50.060 61.410 2.104 1.00 68.89 N ATOM 1077 N PHE A 135 54.022 62.671 5.663 1.00 46.05 N ATOM 1078 CA PHE A 135 55.137 63.506 6.132 1.00 40.26 C ATOM 1079 C PHE A 135 55.556 64.626 5.178 1.00 41.09 C ATOM 1080 O PHE A 135 55.495 65.804 5.531 1.00 39.16 O ATOM 1081 CB PHE A 135 56.372 62.655 6.506 1.00 34.67 C ATOM 1082 CG PHE A 135 57.541 63.468 7.052 1.00 28.39 C ATOM 1083 CD1 PHE A 135 57.519 63.965 8.359 1.00 28.65 C ATOM 1084 CD2 PHE A 135 58.632 63.770 6.249 1.00 27.54 C ATOM 1085 CE1 PHE A 135 58.559 64.756 8.861 1.00 21.11 C ATOM 1086 CE2 PHE A 135 59.685 64.563 6.737 1.00 27.46 C ATOM 1087 CZ PHE A 135 59.644 65.056 8.046 1.00 26.23 C ATOM 1088 N GLU A 136 55.971 64.252 3.973 1.00 42.71 N ATOM 1089 CA GLU A 136 56.429 65.224 2.987 1.00 44.17 C ATOM 1090 C GLU A 136 55.474 66.381 2.703 1.00 41.28 C ATOM 1091 O GLU A 136 55.902 67.522 2.638 1.00 39.09 O ATOM 1092 CB GLU A 136 56.876 64.529 1.692 1.00 49.11 C ATOM 1093 CG GLU A 136 58.133 63.645 1.833 1.00 55.35 C ATOM 1094 CD GLU A 136 59.403 64.411 2.236 1.00 60.91 C ATOM 1095 OE1 GLU A 136 59.434 65.660 2.135 1.00 61.03 O ATOM 1096 OE2 GLU A 136 60.382 63.749 2.655 1.00 62.51 O ATOM 1097 N HIS A 137 54.180 66.109 2.588 1.00 42.38 N ATOM 1098 CA HIS A 137 53.252 67.199 2.331 1.00 44.20 C ATOM 1099 C HIS A 137 53.104 68.166 3.520 1.00 42.40 C ATOM 1100 O HIS A 137 53.039 69.378 3.315 1.00 44.61 O ATOM 1101 CB HIS A 137 51.872 66.708 1.861 1.00 51.90 C ATOM 1102 CG HIS A 137 50.910 67.827 1.580 1.00 62.54 C ATOM 1103 ND1 HIS A 137 51.097 68.731 0.554 1.00 66.29 N ATOM 1104 CD2 HIS A 137 49.801 68.240 2.241 1.00 65.33 C ATOM 1105 CE1 HIS A 137 50.149 69.653 0.596 1.00 67.84 C ATOM 1106 NE2 HIS A 137 49.349 69.378 1.612 1.00 69.31 N ATOM 1107 N LYS A 138 53.007 67.649 4.743 1.00 35.50 N ATOM 1108 CA LYS A 138 52.868 68.520 5.911 1.00 35.61 C ATOM 1109 C LYS A 138 54.164 69.302 6.131 1.00 30.59 C ATOM 1110 O LYS A 138 54.134 70.489 6.451 1.00 30.89 O ATOM 1111 CB LYS A 138 52.518 67.726 7.176 1.00 39.17 C ATOM 1112 CG LYS A 138 51.247 66.888 7.076 1.00 51.02 C ATOM 1113 CD LYS A 138 51.254 65.739 8.111 1.00 61.60 C ATOM 1114 CE LYS A 138 50.290 64.593 7.729 1.00 66.06 C ATOM 1115 NZ LYS A 138 50.569 63.295 8.441 1.00 67.94 N ATOM 1116 N ALA A 139 55.305 68.652 5.942 1.00 27.45 N ATOM 1117 CA ALA A 139 56.588 69.320 6.121 1.00 28.02 C ATOM 1118 C ALA A 139 56.701 70.521 5.181 1.00 30.74 C ATOM 1119 O ALA A 139 57.209 71.568 5.571 1.00 32.77 O ATOM 1120 CB ALA A 139 57.733 68.344 5.903 1.00 21.43 C ATOM 1121 N ASP A 140 56.166 70.394 3.968 1.00 33.44 N ATOM 1122 CA ASP A 140 56.199 71.481 2.995 1.00 34.81 C ATOM 1123 C ASP A 140 55.503 72.754 3.454 1.00 32.62 C ATOM 1124 O ASP A 140 56.019 73.859 3.229 1.00 32.27 O ATOM 1125 CB ASP A 140 55.627 71.034 1.655 1.00 40.65 C ATOM 1126 CG ASP A 140 56.644 70.276 0.816 1.00 48.54 C ATOM 1127 OD1 ASP A 140 57.800 70.087 1.288 1.00 51.07 O ATOM 1128 OD2 ASP A 140 56.282 69.868 -0.313 1.00 49.91 O ATOM 1129 N SER A 141 54.333 72.624 4.074 1.00 30.70 N ATOM 1130 CA SER A 141 53.649 73.815 4.557 1.00 34.12 C ATOM 1131 C SER A 141 54.407 74.470 5.734 1.00 32.39 C ATOM 1132 O SER A 141 54.440 75.704 5.831 1.00 40.18 O ATOM 1133 CB SER A 141 52.161 73.556 4.868 1.00 35.03 C ATOM 1134 OG SER A 141 51.951 72.563 5.849 1.00 43.69 O ATOM 1135 N LEU A 142 55.054 73.655 6.579 1.00 25.88 N ATOM 1136 CA LEU A 142 55.853 74.119 7.724 1.00 22.31 C ATOM 1137 C LEU A 142 57.120 74.830 7.261 1.00 17.47 C ATOM 1138 O LEU A 142 57.502 75.865 7.810 1.00 23.03 O ATOM 1139 CB LEU A 142 56.235 72.935 8.611 1.00 19.65 C ATOM 1140 CG LEU A 142 55.073 72.319 9.369 1.00 20.50 C ATOM 1141 CD1 LEU A 142 55.513 71.013 9.978 1.00 21.62 C ATOM 1142 CD2 LEU A 142 54.599 73.271 10.432 1.00 24.38 C ATOM 1143 N ILE A 143 57.753 74.286 6.232 1.00 21.91 N ATOM 1144 CA ILE A 143 58.973 74.861 5.673 1.00 22.38 C ATOM 1145 C ILE A 143 58.676 76.250 5.117 1.00 23.07 C ATOM 1146 O ILE A 143 59.494 77.172 5.254 1.00 22.80 O ATOM 1147 CB ILE A 143 59.528 73.970 4.555 1.00 27.90 C ATOM 1148 CG1 ILE A 143 59.880 72.587 5.107 1.00 28.94 C ATOM 1149 CG2 ILE A 143 60.732 74.637 3.875 1.00 26.98 C ATOM 1150 CD1 ILE A 143 61.067 72.562 6.018 1.00 36.62 C ATOM 1151 N ALA A 144 57.502 76.398 4.500 1.00 21.19 N ATOM 1152 CA ALA A 144 57.089 77.687 3.946 1.00 22.20 C ATOM 1153 C ALA A 144 57.005 78.730 5.076 1.00 23.61 C ATOM 1154 O ALA A 144 57.527 79.845 4.947 1.00 25.54 O ATOM 1155 CB ALA A 144 55.752 77.545 3.256 1.00 12.33 C ATOM 1156 N LYS A 145 56.360 78.355 6.184 1.00 21.95 N ATOM 1157 CA LYS A 145 56.228 79.240 7.338 1.00 22.78 C ATOM 1158 C LYS A 145 57.581 79.580 7.928 1.00 23.45 C ATOM 1159 O LYS A 145 57.828 80.716 8.341 1.00 26.63 O ATOM 1160 CB LYS A 145 55.363 78.594 8.409 1.00 24.11 C ATOM 1161 CG LYS A 145 53.931 78.572 8.014 1.00 39.70 C ATOM 1162 CD LYS A 145 53.455 79.991 7.733 1.00 49.00 C ATOM 1163 CE LYS A 145 52.248 79.991 6.797 1.00 55.15 C ATOM 1164 NZ LYS A 145 51.730 81.372 6.583 1.00 61.41 N ATOM 1165 N PHE A 146 58.454 78.581 7.988 1.00 23.19 N ATOM 1166 CA PHE A 146 59.794 78.772 8.528 1.00 19.24 C ATOM 1167 C PHE A 146 60.519 79.807 7.690 1.00 19.71 C ATOM 1168 O PHE A 146 61.152 80.713 8.236 1.00 23.78 O ATOM 1169 CB PHE A 146 60.554 77.445 8.522 1.00 13.60 C ATOM 1170 CG PHE A 146 61.977 77.554 8.978 1.00 15.09 C ATOM 1171 CD1 PHE A 146 62.286 77.592 10.328 1.00 10.07 C ATOM 1172 CD2 PHE A 146 63.017 77.621 8.051 1.00 16.41 C ATOM 1173 CE1 PHE A 146 63.612 77.693 10.757 1.00 11.53 C ATOM 1174 CE2 PHE A 146 64.343 77.727 8.471 1.00 16.02 C ATOM 1175 CZ PHE A 146 64.636 77.762 9.835 1.00 13.64 C ATOM 1176 N LYS A 147 60.412 79.687 6.367 1.00 22.81 N ATOM 1177 CA LYS A 147 61.073 80.636 5.468 1.00 30.62 C ATOM 1178 C LYS A 147 60.512 82.057 5.573 1.00 26.85 C ATOM 1179 O LYS A 147 61.279 83.023 5.543 1.00 30.06 O ATOM 1180 CB LYS A 147 61.082 80.133 4.011 1.00 32.00 C ATOM 1181 CG LYS A 147 62.053 78.980 3.805 1.00 37.46 C ATOM 1182 CD LYS A 147 62.227 78.619 2.354 1.00 41.44 C ATOM 1183 CE LYS A 147 60.935 78.104 1.757 1.00 47.10 C ATOM 1184 NZ LYS A 147 61.146 77.572 0.377 1.00 52.43 N ATOM 1185 N GLU A 148 59.203 82.208 5.741 1.00 23.24 N ATOM 1186 CA GLU A 148 58.691 83.565 5.862 1.00 29.56 C ATOM 1187 C GLU A 148 59.014 84.212 7.199 1.00 29.77 C ATOM 1188 O GLU A 148 58.987 85.437 7.315 1.00 33.30 O ATOM 1189 CB GLU A 148 57.217 83.695 5.487 1.00 31.98 C ATOM 1190 CG GLU A 148 56.211 83.052 6.374 1.00 45.15 C ATOM 1191 CD GLU A 148 54.800 83.399 5.923 1.00 50.86 C ATOM 1192 OE1 GLU A 148 54.348 82.865 4.882 1.00 54.93 O ATOM 1193 OE2 GLU A 148 54.152 84.228 6.592 1.00 53.58 O ATOM 1194 N ALA A 149 59.390 83.394 8.185 1.00 29.06 N ATOM 1195 CA ALA A 149 59.790 83.907 9.493 1.00 23.28 C ATOM 1196 C ALA A 149 61.257 84.355 9.418 1.00 23.86 C ATOM 1197 O ALA A 149 61.811 84.828 10.411 1.00 26.67 O ATOM 1198 CB ALA A 149 59.602 82.843 10.568 1.00 22.64 C ATOM 1199 N GLY A 150 61.870 84.212 8.234 1.00 23.58 N ATOM 1200 CA GLY A 150 63.253 84.607 8.033 1.00 21.53 C ATOM 1201 C GLY A 150 64.280 83.490 8.098 1.00 26.10 C ATOM 1202 O GLY A 150 65.485 83.753 8.011 1.00 28.48 O ATOM 1203 N GLY A 151 63.825 82.249 8.262 1.00 27.97 N ATOM 1204 CA GLY A 151 64.749 81.133 8.325 1.00 26.78 C ATOM 1205 C GLY A 151 65.236 80.731 6.942 1.00 28.21 C ATOM 1206 O GLY A 151 64.537 80.947 5.951 1.00 26.55 O ATOM 1207 N THR A 152 66.439 80.167 6.870 1.00 29.23 N ATOM 1208 CA THR A 152 67.003 79.726 5.602 1.00 28.77 C ATOM 1209 C THR A 152 67.073 78.203 5.615 1.00 28.46 C ATOM 1210 O THR A 152 67.504 77.605 6.599 1.00 27.24 O ATOM 1211 CB THR A 152 68.397 80.338 5.370 1.00 28.07 C ATOM 1212 OG1 THR A 152 69.218 80.084 6.510 1.00 37.11 O ATOM 1213 CG2 THR A 152 68.294 81.849 5.193 1.00 35.13 C ATOM 1214 N VAL A 153 66.529 77.583 4.576 1.00 29.60 N ATOM 1215 CA VAL A 153 66.525 76.128 4.443 1.00 32.04 C ATOM 1216 C VAL A 153 67.685 75.721 3.535 1.00 38.88 C ATOM 1217 O VAL A 153 68.114 76.515 2.697 1.00 43.24 O ATOM 1218 CB VAL A 153 65.200 75.661 3.815 1.00 28.61 C ATOM 1219 CG1 VAL A 153 65.162 74.145 3.700 1.00 31.95 C ATOM 1220 CG2 VAL A 153 64.036 76.156 4.641 1.00 32.51 C ATOM 1221 N ARG A 154 68.210 74.515 3.731 1.00 45.35 N ATOM 1222 CA ARG A 154 69.309 73.980 2.916 1.00 54.29 C ATOM 1223 C ARG A 154 68.774 73.092 1.761 1.00 58.45 C ATOM 1224 O ARG A 154 67.934 72.203 2.041 1.00 61.07 O ATOM 1225 CB ARG A 154 70.265 73.156 3.786 1.00 56.65 C ATOM 1226 CG ARG A 154 71.160 72.201 2.998 1.00 67.67 C ATOM 1227 CD ARG A 154 71.897 71.210 3.891 1.00 74.43 C ATOM 1228 NE ARG A 154 72.866 71.873 4.759 1.00 85.48 N ATOM 1229 CZ ARG A 154 74.034 72.371 4.348 1.00 93.68 C ATOM 1230 NH1 ARG A 154 74.392 72.287 3.068 1.00 96.51 N ATOM 1231 NH2 ARG A 154 74.856 72.951 5.222 1.00 96.25 N TER 1232 ARG A 154 ATOM 1233 N MET B 1 42.137 19.339 13.091 1.00 82.73 N ATOM 1234 CA MET B 1 42.607 20.303 12.054 1.00 82.10 C ATOM 1235 C MET B 1 43.672 19.666 11.143 1.00 77.31 C ATOM 1236 O MET B 1 43.380 18.690 10.446 1.00 77.93 O ATOM 1237 CB MET B 1 43.105 21.612 12.711 1.00 88.36 C ATOM 1238 CG MET B 1 44.039 21.447 13.944 1.00 94.36 C ATOM 1239 SD MET B 1 45.830 21.839 13.704 1.00 96.24 S ATOM 1240 CE MET B 1 46.599 20.280 14.150 1.00 95.81 C ATOM 1241 N VAL B 2 44.898 20.188 11.190 1.00 70.00 N ATOM 1242 CA VAL B 2 46.023 19.711 10.390 1.00 62.25 C ATOM 1243 C VAL B 2 46.308 18.226 10.609 1.00 61.14 C ATOM 1244 O VAL B 2 46.610 17.800 11.732 1.00 60.93 O ATOM 1245 CB VAL B 2 47.313 20.525 10.723 1.00 58.60 C ATOM 1246 CG1 VAL B 2 48.470 20.102 9.830 1.00 55.58 C ATOM 1247 CG2 VAL B 2 47.047 22.023 10.603 1.00 55.31 C ATOM 1248 N GLU B 3 46.176 17.442 9.541 1.00 57.44 N ATOM 1249 CA GLU B 3 46.441 16.010 9.607 1.00 56.22 C ATOM 1250 C GLU B 3 47.948 15.781 9.449 1.00 50.40 C ATOM 1251 O GLU B 3 48.641 16.550 8.777 1.00 48.27 O ATOM 1252 CB GLU B 3 45.689 15.284 8.502 1.00 61.31 C ATOM 1253 CG GLU B 3 46.015 15.840 7.142 1.00 73.22 C ATOM 1254 CD GLU B 3 45.396 15.047 6.032 1.00 81.08 C ATOM 1255 OE1 GLU B 3 44.146 15.024 5.950 1.00 85.47 O ATOM 1256 OE2 GLU B 3 46.164 14.453 5.241 1.00 84.69 O ATOM 1257 N ILE B 4 48.441 14.721 10.076 1.00 42.93 N ATOM 1258 CA ILE B 4 49.851 14.364 10.044 1.00 40.05 C ATOM 1259 C ILE B 4 50.106 13.384 8.909 1.00 37.30 C ATOM 1260 O ILE B 4 49.259 12.556 8.611 1.00 40.63 O ATOM 1261 CB ILE B 4 50.281 13.679 11.377 1.00 38.62 C ATOM 1262 CG1 ILE B 4 49.971 14.594 12.569 1.00 43.03 C ATOM 1263 CG2 ILE B 4 51.770 13.363 11.365 1.00 34.17 C ATOM 1264 CD1 ILE B 4 50.376 14.034 13.935 1.00 47.01 C ATOM 1265 N ASN B 5 51.220 13.554 8.209 1.00 33.36 N ATOM 1266 CA ASN B 5 51.615 12.620 7.167 1.00 29.76 C ATOM 1267 C ASN B 5 53.105 12.397 7.375 1.00 30.96 C ATOM 1268 O ASN B 5 53.705 13.013 8.261 1.00 32.38 O ATOM 1269 CB ASN B 5 51.276 13.100 5.744 1.00 27.13 C ATOM 1270 CG ASN B 5 52.043 14.359 5.316 1.00 29.41 C ATOM 1271 OD1 ASN B 5 53.231 14.524 5.609 1.00 32.83 O ATOM 1272 ND2 ASN B 5 51.372 15.223 4.570 1.00 18.82 N ATOM 1273 N ASN B 6 53.712 11.537 6.569 1.00 31.69 N ATOM 1274 CA ASN B 6 55.131 11.242 6.735 1.00 33.52 C ATOM 1275 C ASN B 6 56.083 12.422 6.665 1.00 27.14 C ATOM 1276 O ASN B 6 57.034 12.503 7.436 1.00 27.27 O ATOM 1277 CB ASN B 6 55.567 10.166 5.750 1.00 43.01 C ATOM 1278 CG ASN B 6 55.063 8.803 6.151 1.00 55.16 C ATOM 1279 OD1 ASN B 6 55.375 8.310 7.244 1.00 59.49 O ATOM 1280 ND2 ASN B 6 54.235 8.199 5.296 1.00 59.78 N ATOM 1281 N GLN B 7 55.816 13.344 5.755 1.00 23.80 N ATOM 1282 CA GLN B 7 56.675 14.505 5.598 1.00 22.61 C ATOM 1283 C GLN B 7 56.577 15.405 6.833 1.00 21.65 C ATOM 1284 O GLN B 7 57.591 15.850 7.382 1.00 21.04 O ATOM 1285 CB GLN B 7 56.285 15.275 4.333 1.00 20.48 C ATOM 1286 CG GLN B 7 56.647 14.571 3.041 1.00 15.73 C ATOM 1287 CD GLN B 7 58.142 14.474 2.797 1.00 19.18 C ATOM 1288 OE1 GLN B 7 58.767 13.469 3.126 1.00 25.83 O ATOM 1289 NE2 GLN B 7 58.721 15.511 2.189 1.00 17.17 N ATOM 1290 N ARG B 8 55.351 15.609 7.304 1.00 20.58 N ATOM 1291 CA ARG B 8 55.095 16.451 8.467 1.00 21.48 C ATOM 1292 C ARG B 8 55.643 15.864 9.743 1.00 19.33 C ATOM 1293 O ARG B 8 56.201 16.585 10.556 1.00 19.26 O ATOM 1294 CB ARG B 8 53.612 16.712 8.600 1.00 17.42 C ATOM 1295 CG ARG B 8 53.128 17.493 7.410 1.00 22.66 C ATOM 1296 CD ARG B 8 51.629 17.642 7.418 1.00 20.71 C ATOM 1297 NE ARG B 8 51.191 18.170 6.132 1.00 25.30 N ATOM 1298 CZ ARG B 8 49.947 18.549 5.871 1.00 27.00 C ATOM 1299 NH1 ARG B 8 49.014 18.469 6.808 1.00 28.11 N ATOM 1300 NH2 ARG B 8 49.628 18.978 4.666 1.00 20.10 N ATOM 1301 N LYS B 9 55.514 14.549 9.893 1.00 20.91 N ATOM 1302 CA LYS B 9 56.037 13.852 11.062 1.00 18.42 C ATOM 1303 C LYS B 9 57.572 13.995 11.077 1.00 18.45 C ATOM 1304 O LYS B 9 58.173 14.334 12.104 1.00 22.75 O ATOM 1305 CB LYS B 9 55.617 12.380 11.028 1.00 21.75 C ATOM 1306 CG LYS B 9 55.991 11.634 12.289 1.00 28.79 C ATOM 1307 CD LYS B 9 56.003 10.132 12.107 1.00 39.79 C ATOM 1308 CE LYS B 9 56.585 9.436 13.355 1.00 45.31 C ATOM 1309 NZ LYS B 9 58.063 9.640 13.551 1.00 47.01 N ATOM 1310 N ALA B 10 58.196 13.805 9.922 1.00 15.23 N ATOM 1311 CA ALA B 10 59.639 13.941 9.806 1.00 15.72 C ATOM 1312 C ALA B 10 60.067 15.360 10.168 1.00 12.02 C ATOM 1313 O ALA B 10 61.138 15.562 10.741 1.00 15.73 O ATOM 1314 CB ALA B 10 60.102 13.581 8.377 1.00 10.57 C ATOM 1315 N PHE B 11 59.248 16.346 9.817 1.00 15.13 N ATOM 1316 CA PHE B 11 59.577 17.738 10.133 1.00 16.67 C ATOM 1317 C PHE B 11 59.525 17.985 11.649 1.00 15.09 C ATOM 1318 O PHE B 11 60.406 18.637 12.217 1.00 14.83 O ATOM 1319 CB PHE B 11 58.656 18.710 9.398 1.00 15.12 C ATOM 1320 CG PHE B 11 59.187 20.120 9.361 1.00 18.87 C ATOM 1321 CD1 PHE B 11 60.125 20.503 8.397 1.00 17.14 C ATOM 1322 CD2 PHE B 11 58.745 21.076 10.288 1.00 20.05 C ATOM 1323 CE1 PHE B 11 60.620 21.828 8.343 1.00 21.81 C ATOM 1324 CE2 PHE B 11 59.230 22.402 10.249 1.00 20.96 C ATOM 1325 CZ PHE B 11 60.169 22.777 9.271 1.00 17.66 C ATOM 1326 N LEU B 12 58.516 17.423 12.303 1.00 14.63 N ATOM 1327 CA LEU B 12 58.370 17.545 13.749 1.00 13.85 C ATOM 1328 C LEU B 12 59.534 16.858 14.473 1.00 13.95 C ATOM 1329 O LEU B 12 60.028 17.361 15.474 1.00 17.90 O ATOM 1330 CB LEU B 12 57.030 16.964 14.207 1.00 13.35 C ATOM 1331 CG LEU B 12 55.779 17.753 13.782 1.00 17.85 C ATOM 1332 CD1 LEU B 12 54.541 17.106 14.370 1.00 14.18 C ATOM 1333 CD2 LEU B 12 55.864 19.210 14.249 1.00 14.41 C ATOM 1334 N ASP B 13 59.998 15.724 13.962 1.00 15.96 N ATOM 1335 CA ASP B 13 61.143 15.034 14.578 1.00 16.17 C ATOM 1336 C ASP B 13 62.423 15.844 14.410 1.00 13.24 C ATOM 1337 O ASP B 13 63.237 15.899 15.307 1.00 15.97 O ATOM 1338 CB ASP B 13 61.342 13.641 13.968 1.00 19.12 C ATOM 1339 CG ASP B 13 60.235 12.651 14.354 1.00 23.42 C ATOM 1340 OD1 ASP B 13 59.454 12.922 15.304 1.00 21.07 O ATOM 1341 OD2 ASP B 13 60.153 11.585 13.691 1.00 23.57 O ATOM 1342 N MET B 14 62.602 16.437 13.232 1.00 13.60 N ATOM 1343 CA MET B 14 63.755 17.272 12.944 1.00 14.79 C ATOM 1344 C MET B 14 63.742 18.463 13.917 1.00 17.23 C ATOM 1345 O MET B 14 64.768 18.826 14.516 1.00 18.14 O ATOM 1346 CB MET B 14 63.642 17.769 11.509 1.00 17.45 C ATOM 1347 CG MET B 14 64.744 18.700 11.098 1.00 23.01 C ATOM 1348 SD MET B 14 64.032 20.051 10.191 1.00 26.38 S ATOM 1349 CE MET B 14 64.731 19.754 8.700 1.00 33.90 C ATOM 1350 N LEU B 15 62.555 19.043 14.086 1.00 12.95 N ATOM 1351 CA LEU B 15 62.331 20.168 14.985 1.00 12.41 C ATOM 1352 C LEU B 15 62.676 19.810 16.448 1.00 17.51 C ATOM 1353 O LEU B 15 63.375 20.572 17.133 1.00 17.52 O ATOM 1354 CB LEU B 15 60.869 20.588 14.897 1.00 18.36 C ATOM 1355 CG LEU B 15 60.437 22.021 14.615 1.00 24.70 C ATOM 1356 CD1 LEU B 15 61.333 22.620 13.546 1.00 29.13 C ATOM 1357 CD2 LEU B 15 58.972 22.016 14.171 1.00 22.92 C ATOM 1358 N ALA B 16 62.175 18.668 16.935 1.00 13.48 N ATOM 1359 CA ALA B 16 62.455 18.213 18.308 1.00 9.32 C ATOM 1360 C ALA B 16 63.956 18.035 18.512 1.00 11.91 C ATOM 1361 O ALA B 16 64.493 18.348 19.577 1.00 14.67 O ATOM 1362 CB ALA B 16 61.739 16.924 18.600 1.00 8.15 C HETATM 1363 N TRN B 17 64.633 17.519 17.492 1.00 10.38 N HETATM 1364 CA TRN B 17 66.071 17.341 17.550 1.00 13.18 C HETATM 1365 CB TRN B 17 66.539 16.534 16.332 1.00 12.85 C HETATM 1366 CG TRN B 17 68.008 16.400 16.263 1.00 20.91 C HETATM 1367 CD1 TRN B 17 68.797 15.484 16.935 1.00 21.70 C HETATM 1368 CD2 TRN B 17 68.910 17.246 15.538 1.00 23.01 C HETATM 1369 NE1 TRN B 17 70.133 15.729 16.670 1.00 19.64 N HETATM 1370 CE2 TRN B 17 70.224 16.803 15.818 1.00 24.54 C HETATM 1371 CE3 TRN B 17 68.749 18.336 14.678 1.00 28.36 C HETATM 1372 NZ2 TRN B 17 71.371 17.332 15.339 1.00 27.75 N HETATM 1373 CH2 TRN B 17 71.168 18.394 14.507 1.00 29.10 C HETATM 1374 CZ3 TRN B 17 69.894 18.910 14.161 1.00 29.36 C HETATM 1375 C TRN B 17 66.762 18.730 17.592 1.00 13.51 C HETATM 1376 O TRN B 17 67.635 18.985 18.432 1.00 15.05 O ATOM 1377 N SER B 18 66.359 19.610 16.684 1.00 9.22 N ATOM 1378 CA SER B 18 66.901 20.954 16.577 1.00 15.18 C ATOM 1379 C SER B 18 66.773 21.724 17.892 1.00 14.81 C ATOM 1380 O SER B 18 67.732 22.368 18.331 1.00 14.71 O ATOM 1381 CB SER B 18 66.170 21.726 15.463 1.00 14.49 C ATOM 1382 OG SER B 18 66.845 22.928 15.163 1.00 17.73 O ATOM 1383 N GLU B 19 65.582 21.686 18.489 1.00 13.52 N ATOM 1384 CA GLU B 19 65.309 22.367 19.751 1.00 13.50 C ATOM 1385 C GLU B 19 65.963 21.714 20.970 1.00 15.92 C ATOM 1386 O GLU B 19 65.875 22.242 22.072 1.00 17.10 O ATOM 1387 CB GLU B 19 63.797 22.481 19.988 1.00 12.10 C ATOM 1388 CG GLU B 19 63.093 23.447 19.039 1.00 15.92 C ATOM 1389 CD GLU B 19 63.440 24.916 19.315 1.00 19.73 C ATOM 1390 OE1 GLU B 19 63.077 25.425 20.402 1.00 12.47 O ATOM 1391 OE2 GLU B 19 64.060 25.573 18.448 1.00 18.72 O ATOM 1392 N GLY B 20 66.553 20.536 20.800 1.00 16.95 N ATOM 1393 CA GLY B 20 67.210 19.878 21.915 1.00 13.86 C ATOM 1394 C GLY B 20 66.324 19.141 22.905 1.00 13.95 C ATOM 1395 O GLY B 20 66.780 18.832 24.006 1.00 15.88 O ATOM 1396 N THR B 21 65.064 18.890 22.561 1.00 14.69 N ATOM 1397 CA THR B 21 64.173 18.158 23.461 1.00 13.71 C ATOM 1398 C THR B 21 64.265 16.642 23.216 1.00 15.02 C ATOM 1399 O THR B 21 64.147 15.840 24.146 1.00 13.17 O ATOM 1400 CB THR B 21 62.707 18.611 23.293 1.00 15.79 C ATOM 1401 OG1 THR B 21 62.296 18.421 21.927 1.00 13.52 O ATOM 1402 CG2 THR B 21 62.571 20.080 23.657 1.00 9.67 C ATOM 1403 N ASP B 22 64.495 16.260 21.962 1.00 11.27 N ATOM 1404 CA ASP B 22 64.571 14.854 21.585 1.00 15.75 C ATOM 1405 C ASP B 22 65.818 14.656 20.705 1.00 19.65 C ATOM 1406 O ASP B 22 65.743 14.556 19.470 1.00 22.41 O ATOM 1407 CB ASP B 22 63.295 14.455 20.827 1.00 16.51 C ATOM 1408 CG ASP B 22 63.168 12.935 20.616 1.00 20.84 C ATOM 1409 OD1 ASP B 22 63.956 12.167 21.199 1.00 19.83 O ATOM 1410 OD2 ASP B 22 62.256 12.498 19.879 1.00 20.78 O ATOM 1411 N ASN B 23 66.974 14.576 21.344 1.00 16.36 N ATOM 1412 CA ASN B 23 68.209 14.417 20.603 1.00 15.50 C ATOM 1413 C ASN B 23 69.106 13.343 21.195 1.00 18.25 C ATOM 1414 O ASN B 23 70.315 13.393 21.024 1.00 26.09 O ATOM 1415 CB ASN B 23 68.960 15.749 20.555 1.00 9.00 C ATOM 1416 CG ASN B 23 69.444 16.216 21.936 1.00 12.37 C ATOM 1417 OD1 ASN B 23 69.208 15.558 22.961 1.00 9.86 O ATOM 1418 ND2 ASN B 23 70.137 17.360 21.962 1.00 11.75 N ATOM 1419 N GLY B 24 68.535 12.412 21.947 1.00 21.03 N ATOM 1420 CA GLY B 24 69.344 11.351 22.529 1.00 23.24 C ATOM 1421 C GLY B 24 70.319 11.729 23.637 1.00 26.32 C ATOM 1422 O GLY B 24 70.982 10.852 24.179 1.00 30.93 O ATOM 1423 N ARG B 25 70.430 13.013 23.970 1.00 24.49 N ATOM 1424 CA ARG B 25 71.317 13.449 25.042 1.00 23.13 C ATOM 1425 C ARG B 25 70.512 14.075 26.179 1.00 25.10 C ATOM 1426 O ARG B 25 70.740 13.760 27.356 1.00 23.49 O ATOM 1427 CB ARG B 25 72.350 14.438 24.529 1.00 22.48 C ATOM 1428 CG ARG B 25 73.413 13.790 23.686 1.00 25.34 C ATOM 1429 CD ARG B 25 74.405 14.837 23.246 1.00 32.44 C ATOM 1430 NE ARG B 25 73.846 15.670 22.195 1.00 38.55 N ATOM 1431 CZ ARG B 25 74.005 16.984 22.118 1.00 44.03 C ATOM 1432 NH1 ARG B 25 74.714 17.632 23.039 1.00 43.69 N ATOM 1433 NH2 ARG B 25 73.436 17.652 21.122 1.00 46.75 N ATOM 1434 N GLN B 26 69.615 15.001 25.832 1.00 21.80 N ATOM 1435 CA GLN B 26 68.756 15.630 26.824 1.00 19.30 C ATOM 1436 C GLN B 26 67.899 14.515 27.449 1.00 17.77 C ATOM 1437 O GLN B 26 67.331 13.678 26.741 1.00 20.38 O ATOM 1438 CB GLN B 26 67.862 16.688 26.143 1.00 15.49 C ATOM 1439 CG GLN B 26 66.619 17.106 26.936 1.00 14.52 C ATOM 1440 CD GLN B 26 66.949 17.781 28.265 1.00 20.66 C ATOM 1441 OE1 GLN B 26 67.843 18.621 28.343 1.00 20.08 O ATOM 1442 NE2 GLN B 26 66.225 17.409 29.316 1.00 19.31 N ATOM 1443 N LYS B 27 67.839 14.472 28.772 1.00 17.23 N ATOM 1444 CA LYS B 27 67.040 13.458 29.454 1.00 18.25 C ATOM 1445 C LYS B 27 65.549 13.645 29.174 1.00 18.81 C ATOM 1446 O LYS B 27 65.061 14.778 29.082 1.00 19.96 O ATOM 1447 CB LYS B 27 67.279 13.523 30.953 1.00 17.60 C ATOM 1448 CG LYS B 27 66.835 14.816 31.587 1.00 22.99 C ATOM 1449 CD LYS B 27 67.413 14.927 32.983 1.00 32.04 C ATOM 1450 CE LYS B 27 67.225 16.317 33.571 1.00 35.59 C ATOM 1451 NZ LYS B 27 66.099 16.347 34.528 1.00 36.73 N ATOM 1452 N THR B 28 64.833 12.534 29.026 1.00 14.16 N ATOM 1453 CA THR B 28 63.403 12.576 28.783 1.00 15.22 C ATOM 1454 C THR B 28 62.791 11.190 29.010 1.00 16.32 C ATOM 1455 O THR B 28 63.465 10.173 28.842 1.00 21.96 O ATOM 1456 CB THR B 28 63.087 13.085 27.328 1.00 12.86 C ATOM 1457 OG1 THR B 28 61.671 13.059 27.104 1.00 8.80 O ATOM 1458 CG2 THR B 28 63.750 12.191 26.281 1.00 12.62 C ATOM 1459 N ARG B 29 61.536 11.155 29.443 1.00 13.78 N ATOM 1460 CA ARG B 29 60.842 9.878 29.623 1.00 16.20 C ATOM 1461 C ARG B 29 59.836 9.699 28.486 1.00 16.58 C ATOM 1462 O ARG B 29 59.143 8.666 28.412 1.00 18.73 O ATOM 1463 CB ARG B 29 60.041 9.865 30.909 1.00 11.14 C ATOM 1464 CG ARG B 29 60.841 10.029 32.140 1.00 19.24 C ATOM 1465 CD ARG B 29 59.925 9.936 33.337 1.00 25.19 C ATOM 1466 NE ARG B 29 60.674 10.259 34.541 1.00 38.46 N ATOM 1467 CZ ARG B 29 60.580 11.412 35.201 1.00 41.68 C ATOM 1468 NH1 ARG B 29 59.743 12.368 34.792 1.00 40.84 N ATOM 1469 NH2 ARG B 29 61.380 11.637 36.231 1.00 40.93 N ATOM 1470 N ASN B 30 59.763 10.699 27.604 1.00 13.15 N ATOM 1471 CA ASN B 30 58.780 10.664 26.542 1.00 11.30 C ATOM 1472 C ASN B 30 59.132 11.469 25.305 1.00 11.04 C ATOM 1473 O ASN B 30 58.404 12.382 24.925 1.00 12.83 O ATOM 1474 CB ASN B 30 57.436 11.114 27.122 1.00 9.82 C ATOM 1475 CG ASN B 30 56.267 10.901 26.183 1.00 11.42 C ATOM 1476 OD1 ASN B 30 55.207 11.481 26.397 1.00 20.12 O ATOM 1477 ND2 ASN B 30 56.445 10.086 25.146 1.00 10.88 N ATOM 1478 N HIS B 31 60.273 11.152 24.696 1.00 12.79 N ATOM 1479 CA HIS B 31 60.685 11.780 23.433 1.00 16.77 C ATOM 1480 C HIS B 31 60.665 13.302 23.389 1.00 17.43 C ATOM 1481 O HIS B 31 60.364 13.894 22.355 1.00 14.92 O ATOM 1482 CB HIS B 31 59.837 11.216 22.269 1.00 16.83 C ATOM 1483 CG HIS B 31 59.813 9.724 22.218 1.00 24.01 C ATOM 1484 ND1 HIS B 31 60.847 8.980 21.685 1.00 25.76 N ATOM 1485 CD2 HIS B 31 58.918 8.829 22.704 1.00 24.89 C ATOM 1486 CE1 HIS B 31 60.594 7.694 21.852 1.00 22.56 C ATOM 1487 NE2 HIS B 31 59.430 7.578 22.466 1.00 24.78 N ATOM 1488 N GLY B 32 61.010 13.924 24.515 1.00 18.27 N ATOM 1489 CA GLY B 32 61.050 15.369 24.592 1.00 12.44 C ATOM 1490 C GLY B 32 59.744 16.052 24.933 1.00 12.52 C ATOM 1491 O GLY B 32 59.762 17.225 25.263 1.00 15.31 O ATOM 1492 N TYR B 33 58.623 15.336 24.905 1.00 12.68 N ATOM 1493 CA TYR B 33 57.313 15.928 25.206 1.00 8.92 C ATOM 1494 C TYR B 33 57.171 16.418 26.638 1.00 13.12 C ATOM 1495 O TYR B 33 56.250 17.155 26.971 1.00 13.63 O ATOM 1496 CB TYR B 33 56.200 14.931 24.921 1.00 8.10 C ATOM 1497 CG TYR B 33 55.937 14.690 23.453 1.00 9.49 C ATOM 1498 CD1 TYR B 33 55.356 15.667 22.671 1.00 12.27 C ATOM 1499 CD2 TYR B 33 56.226 13.450 22.858 1.00 14.24 C ATOM 1500 CE1 TYR B 33 55.057 15.433 21.327 1.00 15.80 C ATOM 1501 CE2 TYR B 33 55.931 13.198 21.524 1.00 8.35 C ATOM 1502 CZ TYR B 33 55.346 14.199 20.763 1.00 16.21 C ATOM 1503 OH TYR B 33 55.030 13.956 19.445 1.00 17.02 O ATOM 1504 N ASP B 34 58.116 16.048 27.484 1.00 14.75 N ATOM 1505 CA ASP B 34 58.059 16.414 28.896 1.00 13.54 C ATOM 1506 C ASP B 34 59.188 17.368 29.294 1.00 13.53 C ATOM 1507 O ASP B 34 59.480 17.533 30.480 1.00 13.40 O ATOM 1508 CB ASP B 34 58.170 15.127 29.726 1.00 12.53 C ATOM 1509 CG ASP B 34 59.460 14.349 29.434 1.00 15.72 C ATOM 1510 OD1 ASP B 34 60.141 14.634 28.421 1.00 15.33 O ATOM 1511 OD2 ASP B 34 59.819 13.455 30.220 1.00 18.61 O ATOM 1512 N VAL B 35 59.847 17.969 28.312 1.00 12.30 N ATOM 1513 CA VAL B 35 60.974 18.844 28.599 1.00 10.17 C ATOM 1514 C VAL B 35 60.611 20.326 28.812 1.00 17.95 C ATOM 1515 O VAL B 35 59.864 20.944 28.040 1.00 15.83 O ATOM 1516 CB VAL B 35 62.042 18.720 27.495 1.00 6.56 C ATOM 1517 CG1 VAL B 35 63.226 19.618 27.796 1.00 4.73 C ATOM 1518 CG2 VAL B 35 62.522 17.261 27.384 1.00 13.76 C ATOM 1519 N ILE B 36 61.107 20.880 29.908 1.00 17.18 N ATOM 1520 CA ILE B 36 60.900 22.291 30.221 1.00 16.74 C ATOM 1521 C ILE B 36 62.202 22.988 29.844 1.00 12.59 C ATOM 1522 O ILE B 36 63.285 22.406 30.001 1.00 10.46 O ATOM 1523 CB ILE B 36 60.687 22.513 31.742 1.00 20.79 C ATOM 1524 CG1 ILE B 36 59.447 21.785 32.211 1.00 24.98 C ATOM 1525 CG2 ILE B 36 60.533 24.002 32.065 1.00 21.44 C ATOM 1526 CD1 ILE B 36 59.346 21.712 33.714 1.00 16.82 C ATOM 1527 N VAL B 37 62.103 24.232 29.380 1.00 11.03 N ATOM 1528 CA VAL B 37 63.292 24.998 29.000 1.00 16.24 C ATOM 1529 C VAL B 37 64.301 24.911 30.147 1.00 14.74 C ATOM 1530 O VAL B 37 63.920 25.014 31.305 1.00 15.53 O ATOM 1531 CB VAL B 37 62.929 26.482 28.696 1.00 14.69 C ATOM 1532 CG1 VAL B 37 62.298 27.125 29.917 1.00 4.60 C ATOM 1533 CG2 VAL B 37 64.165 27.245 28.259 1.00 12.07 C ATOM 1534 N GLY B 38 65.567 24.662 29.839 1.00 17.97 N ATOM 1535 CA GLY B 38 66.546 24.539 30.897 1.00 16.68 C ATOM 1536 C GLY B 38 66.915 23.075 31.133 1.00 22.45 C ATOM 1537 O GLY B 38 68.013 22.793 31.621 1.00 26.78 O ATOM 1538 N GLY B 39 66.009 22.142 30.831 1.00 20.65 N ATOM 1539 CA GLY B 39 66.341 20.738 30.991 1.00 13.48 C ATOM 1540 C GLY B 39 65.589 19.930 32.021 1.00 15.98 C ATOM 1541 O GLY B 39 65.821 18.717 32.117 1.00 17.22 O ATOM 1542 N GLU B 40 64.740 20.564 32.830 1.00 18.59 N ATOM 1543 CA GLU B 40 63.977 19.789 33.812 1.00 21.10 C ATOM 1544 C GLU B 40 62.734 19.167 33.153 1.00 19.85 C ATOM 1545 O GLU B 40 62.338 19.580 32.058 1.00 20.50 O ATOM 1546 CB GLU B 40 63.667 20.572 35.099 1.00 21.50 C ATOM 1547 CG GLU B 40 64.897 20.897 35.981 1.00 27.22 C ATOM 1548 CD GLU B 40 65.725 19.670 36.422 1.00 35.33 C ATOM 1549 OE1 GLU B 40 65.151 18.726 36.988 1.00 37.54 O ATOM 1550 OE2 GLU B 40 66.965 19.652 36.226 1.00 41.95 O ATOM 1551 N LEU B 41 62.172 18.138 33.783 1.00 17.46 N ATOM 1552 CA LEU B 41 61.039 17.414 33.221 1.00 17.91 C ATOM 1553 C LEU B 41 59.766 17.594 34.018 1.00 20.06 C ATOM 1554 O LEU B 41 59.810 17.869 35.212 1.00 24.73 O ATOM 1555 CB LEU B 41 61.366 15.916 33.175 1.00 17.60 C ATOM 1556 CG LEU B 41 62.666 15.456 32.510 1.00 20.15 C ATOM 1557 CD1 LEU B 41 62.774 13.930 32.626 1.00 14.96 C ATOM 1558 CD2 LEU B 41 62.693 15.897 31.042 1.00 15.21 C ATOM 1559 N PHE B 42 58.624 17.475 33.358 1.00 20.52 N ATOM 1560 CA PHE B 42 57.348 17.572 34.056 1.00 18.82 C ATOM 1561 C PHE B 42 56.629 16.257 33.832 1.00 20.08 C ATOM 1562 O PHE B 42 57.023 15.485 32.960 1.00 21.87 O ATOM 1563 CB PHE B 42 56.511 18.786 33.606 1.00 18.93 C ATOM 1564 CG PHE B 42 56.073 18.766 32.162 1.00 15.74 C ATOM 1565 CD1 PHE B 42 54.877 18.169 31.788 1.00 12.46 C ATOM 1566 CD2 PHE B 42 56.834 19.404 31.182 1.00 17.97 C ATOM 1567 CE1 PHE B 42 54.438 18.204 30.454 1.00 12.55 C ATOM 1568 CE2 PHE B 42 56.406 19.447 29.847 1.00 13.23 C ATOM 1569 CZ PHE B 42 55.201 18.843 29.487 1.00 14.79 C ATOM 1570 N THR B 43 55.618 15.962 34.640 1.00 23.38 N ATOM 1571 CA THR B 43 54.898 14.693 34.490 1.00 23.04 C ATOM 1572 C THR B 43 53.405 14.842 34.313 1.00 22.12 C ATOM 1573 O THR B 43 52.726 13.899 33.896 1.00 28.72 O ATOM 1574 CB THR B 43 55.141 13.766 35.690 1.00 22.97 C ATOM 1575 OG1 THR B 43 54.864 14.487 36.890 1.00 22.42 O ATOM 1576 CG2 THR B 43 56.596 13.257 35.710 1.00 19.55 C ATOM 1577 N ASP B 44 52.886 16.020 34.629 1.00 19.58 N ATOM 1578 CA ASP B 44 51.463 16.269 34.490 1.00 19.41 C ATOM 1579 C ASP B 44 51.209 16.902 33.120 1.00 17.08 C ATOM 1580 O ASP B 44 51.698 17.976 32.836 1.00 18.16 O ATOM 1581 CB ASP B 44 50.993 17.177 35.624 1.00 26.82 C ATOM 1582 CG ASP B 44 49.515 17.505 35.545 1.00 32.21 C ATOM 1583 OD1 ASP B 44 48.750 16.718 34.951 1.00 36.54 O ATOM 1584 OD2 ASP B 44 49.118 18.563 36.083 1.00 38.48 O ATOM 1585 N TYR B 45 50.470 16.204 32.270 1.00 14.85 N ATOM 1586 CA TYR B 45 50.182 16.678 30.923 1.00 19.16 C ATOM 1587 C TYR B 45 48.860 17.424 30.741 1.00 19.53 C ATOM 1588 O TYR B 45 48.455 17.706 29.609 1.00 20.94 O ATOM 1589 CB TYR B 45 50.228 15.506 29.945 1.00 16.46 C ATOM 1590 CG TYR B 45 51.604 14.944 29.723 1.00 21.81 C ATOM 1591 CD1 TYR B 45 52.446 15.485 28.755 1.00 23.48 C ATOM 1592 CD2 TYR B 45 52.063 13.851 30.457 1.00 24.32 C ATOM 1593 CE1 TYR B 45 53.710 14.952 28.516 1.00 21.46 C ATOM 1594 CE2 TYR B 45 53.331 13.305 30.220 1.00 24.08 C ATOM 1595 CZ TYR B 45 54.147 13.859 29.242 1.00 25.72 C ATOM 1596 OH TYR B 45 55.361 13.275 28.927 1.00 26.14 O ATOM 1597 N SER B 46 48.182 17.750 31.835 1.00 22.28 N ATOM 1598 CA SER B 46 46.904 18.452 31.730 1.00 23.23 C ATOM 1599 C SER B 46 47.052 19.924 31.316 1.00 22.27 C ATOM 1600 O SER B 46 46.111 20.523 30.803 1.00 20.64 O ATOM 1601 CB SER B 46 46.114 18.318 33.036 1.00 24.68 C ATOM 1602 OG SER B 46 46.895 18.727 34.139 1.00 27.30 O ATOM 1603 N ASP B 47 48.248 20.483 31.475 1.00 20.89 N ATOM 1604 CA ASP B 47 48.481 21.871 31.105 1.00 21.98 C ATOM 1605 C ASP B 47 49.976 22.125 30.970 1.00 20.58 C ATOM 1606 O ASP B 47 50.794 21.299 31.367 1.00 19.02 O ATOM 1607 CB ASP B 47 47.890 22.809 32.175 1.00 21.51 C ATOM 1608 CG ASP B 47 47.739 24.259 31.690 1.00 23.56 C ATOM 1609 OD1 ASP B 47 47.745 24.528 30.475 1.00 20.98 O ATOM 1610 OD2 ASP B 47 47.596 25.145 32.544 1.00 29.08 O ATOM 1611 N HIS B 48 50.303 23.246 30.337 1.00 17.31 N ATOM 1612 CA HIS B 48 51.674 23.705 30.153 1.00 16.71 C ATOM 1613 C HIS B 48 52.185 23.877 31.589 1.00 17.27 C ATOM 1614 O HIS B 48 51.454 24.374 32.430 1.00 15.17 O ATOM 1615 CB HIS B 48 51.611 25.068 29.455 1.00 14.42 C ATOM 1616 CG HIS B 48 52.936 25.612 29.044 1.00 12.10 C ATOM 1617 ND1 HIS B 48 53.819 26.172 29.940 1.00 9.16 N ATOM 1618 CD2 HIS B 48 53.514 25.732 27.821 1.00 13.14 C ATOM 1619 CE1 HIS B 48 54.884 26.613 29.293 1.00 10.14 C ATOM 1620 NE2 HIS B 48 54.723 26.359 28.006 1.00 13.67 N ATOM 1621 N PRO B 49 53.431 23.458 31.887 1.00 18.66 N ATOM 1622 CA PRO B 49 53.959 23.599 33.257 1.00 17.30 C ATOM 1623 C PRO B 49 54.058 25.048 33.754 1.00 18.57 C ATOM 1624 O PRO B 49 54.097 25.305 34.950 1.00 21.68 O ATOM 1625 CB PRO B 49 55.326 22.909 33.176 1.00 13.99 C ATOM 1626 CG PRO B 49 55.725 23.120 31.761 1.00 15.66 C ATOM 1627 CD PRO B 49 54.438 22.850 31.000 1.00 12.83 C ATOM 1628 N ARG B 50 54.171 25.983 32.819 1.00 19.72 N ATOM 1629 CA ARG B 50 54.212 27.417 33.131 1.00 20.30 C ATOM 1630 C ARG B 50 55.347 27.837 34.053 1.00 19.85 C ATOM 1631 O ARG B 50 55.167 28.672 34.940 1.00 23.19 O ATOM 1632 CB ARG B 50 52.856 27.899 33.683 1.00 19.08 C ATOM 1633 CG ARG B 50 51.711 27.743 32.690 1.00 23.58 C ATOM 1634 CD ARG B 50 50.372 28.129 33.262 1.00 18.84 C ATOM 1635 NE ARG B 50 49.295 27.632 32.413 1.00 20.67 N ATOM 1636 CZ ARG B 50 48.816 28.251 31.336 1.00 23.29 C ATOM 1637 NH1 ARG B 50 49.301 29.416 30.949 1.00 23.23 N ATOM 1638 NH2 ARG B 50 47.856 27.683 30.624 1.00 24.07 N ATOM 1639 N LYS B 51 56.551 27.390 33.711 1.00 18.47 N ATOM 1640 CA LYS B 51 57.738 27.694 34.492 1.00 15.49 C ATOM 1641 C LYS B 51 58.850 28.367 33.695 1.00 17.92 C ATOM 1642 O LYS B 51 58.914 28.252 32.451 1.00 18.13 O ATOM 1643 CB LYS B 51 58.231 26.417 35.182 1.00 16.45 C ATOM 1644 CG LYS B 51 57.355 26.037 36.386 1.00 21.30 C ATOM 1645 CD LYS B 51 57.545 24.591 36.790 1.00 31.40 C ATOM 1646 CE LYS B 51 56.546 24.171 37.862 1.00 27.16 C ATOM 1647 NZ LYS B 51 55.155 24.328 37.363 1.00 33.66 N ATOM 1648 N LEU B 52 59.695 29.103 34.419 1.00 15.79 N ATOM 1649 CA LEU B 52 60.837 29.839 33.866 1.00 15.48 C ATOM 1650 C LEU B 52 62.043 29.392 34.672 1.00 18.24 C ATOM 1651 O LEU B 52 61.889 28.959 35.814 1.00 17.08 O ATOM 1652 CB LEU B 52 60.716 31.334 34.174 1.00 21.55 C ATOM 1653 CG LEU B 52 59.633 32.269 33.690 1.00 26.94 C ATOM 1654 CD1 LEU B 52 59.505 33.394 34.675 1.00 35.94 C ATOM 1655 CD2 LEU B 52 60.011 32.809 32.338 1.00 35.98 C ATOM 1656 N VAL B 53 63.243 29.586 34.129 1.00 17.48 N ATOM 1657 CA VAL B 53 64.451 29.246 34.858 1.00 14.05 C ATOM 1658 C VAL B 53 65.353 30.467 35.081 1.00 19.94 C ATOM 1659 O VAL B 53 66.433 30.355 35.674 1.00 20.41 O ATOM 1660 CB VAL B 53 65.226 28.072 34.238 1.00 11.94 C ATOM 1661 CG1 VAL B 53 64.376 26.831 34.317 1.00 10.30 C ATOM 1662 CG2 VAL B 53 65.656 28.381 32.793 1.00 5.77 C ATOM 1663 N THR B 54 64.899 31.640 34.642 1.00 17.94 N ATOM 1664 CA THR B 54 65.675 32.861 34.845 1.00 21.66 C ATOM 1665 C THR B 54 64.780 34.096 34.894 1.00 23.14 C ATOM 1666 O THR B 54 63.734 34.156 34.233 1.00 22.16 O ATOM 1667 CB THR B 54 66.763 33.053 33.747 1.00 19.96 C ATOM 1668 OG1 THR B 54 67.578 34.184 34.077 1.00 17.57 O ATOM 1669 CG2 THR B 54 66.127 33.265 32.378 1.00 16.16 C ATOM 1670 N LEU B 55 65.161 35.065 35.712 1.00 24.08 N ATOM 1671 CA LEU B 55 64.382 36.289 35.773 1.00 24.73 C ATOM 1672 C LEU B 55 65.048 37.382 34.940 1.00 23.85 C ATOM 1673 O LEU B 55 64.545 38.502 34.863 1.00 27.71 O ATOM 1674 CB LEU B 55 64.142 36.734 37.211 1.00 21.28 C ATOM 1675 CG LEU B 55 63.183 35.839 38.013 1.00 30.62 C ATOM 1676 CD1 LEU B 55 62.957 36.514 39.347 1.00 33.49 C ATOM 1677 CD2 LEU B 55 61.830 35.598 37.319 1.00 23.64 C ATOM 1678 N ASN B 56 66.158 37.044 34.284 1.00 21.41 N ATOM 1679 CA ASN B 56 66.869 37.998 33.423 1.00 23.51 C ATOM 1680 C ASN B 56 65.893 38.349 32.287 1.00 23.76 C ATOM 1681 O ASN B 56 65.541 37.492 31.464 1.00 21.79 O ATOM 1682 CB ASN B 56 68.143 37.361 32.866 1.00 26.07 C ATOM 1683 CG ASN B 56 68.955 38.322 32.011 1.00 32.90 C ATOM 1684 OD1 ASN B 56 68.461 38.883 31.028 1.00 37.56 O ATOM 1685 ND2 ASN B 56 70.209 38.509 32.378 1.00 31.77 N ATOM 1686 N PRO B 57 65.468 39.619 32.219 1.00 21.58 N ATOM 1687 CA PRO B 57 64.524 40.190 31.244 1.00 21.64 C ATOM 1688 C PRO B 57 64.752 39.831 29.776 1.00 20.91 C ATOM 1689 O PRO B 57 63.801 39.652 29.027 1.00 20.70 O ATOM 1690 CB PRO B 57 64.665 41.695 31.474 1.00 23.38 C ATOM 1691 CG PRO B 57 65.061 41.765 32.922 1.00 28.55 C ATOM 1692 CD PRO B 57 66.094 40.685 33.013 1.00 21.66 C ATOM 1693 N LYS B 58 66.008 39.779 29.351 1.00 19.13 N ATOM 1694 CA LYS B 58 66.304 39.466 27.966 1.00 19.56 C ATOM 1695 C LYS B 58 66.260 37.980 27.679 1.00 19.75 C ATOM 1696 O LYS B 58 65.808 37.568 26.621 1.00 21.43 O ATOM 1697 CB LYS B 58 67.666 40.048 27.572 1.00 23.87 C ATOM 1698 CG LYS B 58 67.729 41.585 27.734 1.00 31.14 C ATOM 1699 CD LYS B 58 69.016 42.157 27.193 1.00 33.04 C ATOM 1700 CE LYS B 58 70.189 41.583 27.926 1.00 37.65 C ATOM 1701 NZ LYS B 58 71.447 41.978 27.263 1.00 46.74 N ATOM 1702 N LEU B 59 66.666 37.181 28.660 1.00 20.14 N ATOM 1703 CA LEU B 59 66.726 35.734 28.521 1.00 20.89 C ATOM 1704 C LEU B 59 65.498 34.906 28.954 1.00 20.71 C ATOM 1705 O LEU B 59 65.467 33.699 28.726 1.00 24.95 O ATOM 1706 CB LEU B 59 67.969 35.236 29.258 1.00 20.99 C ATOM 1707 CG LEU B 59 69.305 35.831 28.788 1.00 21.96 C ATOM 1708 CD1 LEU B 59 70.375 35.527 29.799 1.00 23.00 C ATOM 1709 CD2 LEU B 59 69.702 35.249 27.455 1.00 24.51 C ATOM 1710 N LYS B 60 64.502 35.548 29.560 1.00 19.57 N ATOM 1711 CA LYS B 60 63.314 34.865 30.064 1.00 20.02 C ATOM 1712 C LYS B 60 62.593 33.923 29.118 1.00 22.79 C ATOM 1713 O LYS B 60 62.256 34.322 27.996 1.00 22.82 O ATOM 1714 CB LYS B 60 62.298 35.890 30.569 1.00 25.25 C ATOM 1715 CG LYS B 60 62.446 36.262 32.027 1.00 35.73 C ATOM 1716 CD LYS B 60 61.571 37.451 32.405 1.00 36.73 C ATOM 1717 CE LYS B 60 60.114 37.164 32.190 1.00 39.44 C ATOM 1718 NZ LYS B 60 59.267 38.301 32.633 1.00 43.95 N ATOM 1719 N SER B 61 62.324 32.689 29.567 1.00 24.25 N ATOM 1720 CA SER B 61 61.567 31.785 28.698 1.00 25.19 C ATOM 1721 C SER B 61 60.652 30.804 29.436 1.00 23.51 C ATOM 1722 O SER B 61 60.988 30.301 30.518 1.00 26.78 O ATOM 1723 CB SER B 61 62.498 31.031 27.723 1.00 21.07 C ATOM 1724 OG SER B 61 61.766 30.075 26.972 1.00 28.58 O ATOM 1725 N THR B 62 59.500 30.534 28.824 1.00 20.47 N ATOM 1726 CA THR B 62 58.542 29.597 29.388 1.00 22.97 C ATOM 1727 C THR B 62 58.365 28.396 28.475 1.00 18.07 C ATOM 1728 O THR B 62 57.413 27.639 28.627 1.00 25.48 O ATOM 1729 CB THR B 62 57.173 30.243 29.614 1.00 24.27 C ATOM 1730 OG1 THR B 62 56.719 30.860 28.396 1.00 20.59 O ATOM 1731 CG2 THR B 62 57.243 31.265 30.743 1.00 26.94 C ATOM 1732 N GLY B 63 59.287 28.219 27.537 1.00 16.32 N ATOM 1733 CA GLY B 63 59.194 27.096 26.626 1.00 11.79 C ATOM 1734 C GLY B 63 59.043 25.768 27.346 1.00 13.59 C ATOM 1735 O GLY B 63 59.701 25.536 28.365 1.00 15.80 O ATOM 1736 N ALA B 64 58.131 24.923 26.860 1.00 14.88 N ATOM 1737 CA ALA B 64 57.919 23.578 27.420 1.00 14.16 C ATOM 1738 C ALA B 64 57.409 22.648 26.332 1.00 15.45 C ATOM 1739 O ALA B 64 56.860 23.105 25.314 1.00 17.76 O ATOM 1740 CB ALA B 64 56.948 23.613 28.547 1.00 10.78 C ATOM 1741 N GLY B 65 57.600 21.349 26.530 1.00 12.42 N ATOM 1742 CA GLY B 65 57.133 20.389 25.552 1.00 11.47 C ATOM 1743 C GLY B 65 58.169 20.120 24.487 1.00 14.11 C ATOM 1744 O GLY B 65 59.223 20.780 24.414 1.00 15.26 O ATOM 1745 N ARG B 66 57.825 19.208 23.597 1.00 11.58 N ATOM 1746 CA ARG B 66 58.736 18.787 22.551 1.00 9.94 C ATOM 1747 C ARG B 66 59.207 19.897 21.619 1.00 13.61 C ATOM 1748 O ARG B 66 60.325 19.844 21.100 1.00 8.20 O ATOM 1749 CB ARG B 66 58.105 17.653 21.755 1.00 8.09 C ATOM 1750 CG ARG B 66 59.133 16.751 21.078 1.00 8.18 C ATOM 1751 CD ARG B 66 58.456 15.625 20.359 1.00 9.77 C ATOM 1752 NE ARG B 66 59.432 14.705 19.779 1.00 14.70 N ATOM 1753 CZ ARG B 66 59.414 14.316 18.512 1.00 11.51 C ATOM 1754 NH1 ARG B 66 58.479 14.765 17.676 1.00 8.75 N ATOM 1755 NH2 ARG B 66 60.328 13.479 18.079 1.00 10.30 N ATOM 1756 N TYR B 67 58.374 20.917 21.433 1.00 14.39 N ATOM 1757 CA TYR B 67 58.724 22.005 20.532 1.00 14.78 C ATOM 1758 C TYR B 67 58.934 23.306 21.269 1.00 13.96 C ATOM 1759 O TYR B 67 58.906 24.363 20.656 1.00 15.13 O ATOM 1760 CB TYR B 67 57.655 22.142 19.443 1.00 16.90 C ATOM 1761 CG TYR B 67 57.275 20.783 18.905 1.00 13.13 C ATOM 1762 CD1 TYR B 67 58.208 20.014 18.209 1.00 14.65 C ATOM 1763 CD2 TYR B 67 56.035 20.214 19.194 1.00 10.79 C ATOM 1764 CE1 TYR B 67 57.923 18.714 17.824 1.00 7.48 C ATOM 1765 CE2 TYR B 67 55.735 18.913 18.813 1.00 5.30 C ATOM 1766 CZ TYR B 67 56.685 18.170 18.130 1.00 10.09 C ATOM 1767 OH TYR B 67 56.402 16.876 17.751 1.00 13.15 O ATOM 1768 N GLN B 68 59.137 23.217 22.584 1.00 12.71 N ATOM 1769 CA GLN B 68 59.401 24.395 23.426 1.00 13.73 C ATOM 1770 C GLN B 68 58.419 25.554 23.182 1.00 13.99 C ATOM 1771 O GLN B 68 58.797 26.672 22.869 1.00 9.23 O ATOM 1772 CB GLN B 68 60.859 24.850 23.239 1.00 8.43 C ATOM 1773 CG GLN B 68 61.864 23.815 23.702 1.00 6.94 C ATOM 1774 CD GLN B 68 61.809 23.662 25.209 1.00 16.70 C ATOM 1775 OE1 GLN B 68 62.296 24.520 25.935 1.00 16.28 O ATOM 1776 NE2 GLN B 68 61.161 22.609 25.692 1.00 12.56 N ATOM 1777 N LEU B 69 57.147 25.259 23.368 1.00 15.68 N ATOM 1778 CA LEU B 69 56.092 26.228 23.184 1.00 16.65 C ATOM 1779 C LEU B 69 56.009 27.157 24.397 1.00 16.48 C ATOM 1780 O LEU B 69 55.969 26.676 25.551 1.00 15.37 O ATOM 1781 CB LEU B 69 54.775 25.463 23.027 1.00 15.62 C ATOM 1782 CG LEU B 69 53.473 26.239 22.894 1.00 18.54 C ATOM 1783 CD1 LEU B 69 53.478 27.037 21.585 1.00 19.08 C ATOM 1784 CD2 LEU B 69 52.327 25.275 22.927 1.00 20.84 C ATOM 1785 N LEU B 70 55.998 28.467 24.138 1.00 15.83 N ATOM 1786 CA LEU B 70 55.878 29.495 25.181 1.00 14.95 C ATOM 1787 C LEU B 70 54.472 29.441 25.777 1.00 14.56 C ATOM 1788 O LEU B 70 53.508 29.195 25.051 1.00 20.37 O ATOM 1789 CB LEU B 70 56.117 30.875 24.573 1.00 9.00 C ATOM 1790 CG LEU B 70 57.521 31.083 24.007 1.00 14.33 C ATOM 1791 CD1 LEU B 70 57.613 32.530 23.526 1.00 10.98 C ATOM 1792 CD2 LEU B 70 58.604 30.797 25.079 1.00 13.88 C ATOM 1793 N SER B 71 54.332 29.698 27.073 1.00 15.23 N ATOM 1794 CA SER B 71 53.008 29.638 27.695 1.00 19.20 C ATOM 1795 C SER B 71 51.979 30.572 27.075 1.00 18.85 C ATOM 1796 O SER B 71 50.834 30.176 26.888 1.00 25.24 O ATOM 1797 CB SER B 71 53.091 29.872 29.208 1.00 19.16 C ATOM 1798 OG SER B 71 53.797 31.059 29.509 1.00 26.76 O ATOM 1799 N ARG B 72 52.384 31.795 26.736 1.00 20.91 N ATOM 1800 CA ARG B 72 51.467 32.771 26.136 1.00 23.71 C ATOM 1801 C ARG B 72 50.911 32.237 24.809 1.00 20.83 C ATOM 1802 O ARG B 72 49.734 32.405 24.514 1.00 23.69 O ATOM 1803 CB ARG B 72 52.153 34.140 25.936 1.00 24.28 C ATOM 1804 CG ARG B 72 51.317 35.138 25.117 1.00 40.37 C ATOM 1805 CD ARG B 72 51.919 36.552 25.019 1.00 47.11 C ATOM 1806 NE ARG B 72 52.969 36.758 23.999 1.00 53.90 N ATOM 1807 CZ ARG B 72 54.244 36.359 24.101 1.00 57.53 C ATOM 1808 NH1 ARG B 72 54.675 35.686 25.169 1.00 56.71 N ATOM 1809 NH2 ARG B 72 55.134 36.753 23.196 1.00 53.80 N HETATM 1810 N TRN B 73 51.743 31.567 24.022 1.00 17.50 N HETATM 1811 CA TRN B 73 51.269 31.021 22.752 1.00 16.84 C HETATM 1812 CB TRN B 73 52.425 30.578 21.862 1.00 14.03 C HETATM 1813 CG TRN B 73 53.257 31.740 21.368 1.00 18.94 C HETATM 1814 CD1 TRN B 73 52.937 33.069 21.448 1.00 17.94 C HETATM 1815 CD2 TRN B 73 54.511 31.679 20.676 1.00 18.25 C HETATM 1816 NE1 TRN B 73 53.906 33.824 20.849 1.00 20.53 N HETATM 1817 CE2 TRN B 73 54.882 32.996 20.362 1.00 18.67 C HETATM 1818 CE3 TRN B 73 55.365 30.645 20.289 1.00 22.11 C HETATM 1819 NZ2 TRN B 73 56.010 33.391 19.702 1.00 20.80 N HETATM 1820 CH2 TRN B 73 56.813 32.364 19.344 1.00 16.78 C HETATM 1821 CZ3 TRN B 73 56.532 31.006 19.613 1.00 24.30 C HETATM 1822 C TRN B 73 50.383 29.835 23.038 1.00 21.60 C HETATM 1823 O TRN B 73 49.392 29.609 22.332 1.00 22.68 O HETATM 1824 N TRN B 74 50.715 29.093 24.097 1.00 20.18 N HETATM 1825 CA TRN B 74 49.934 27.918 24.458 1.00 18.45 C HETATM 1826 CB TRN B 74 50.536 27.216 25.679 1.00 16.58 C HETATM 1827 CG TRN B 74 49.602 26.246 26.324 1.00 12.29 C HETATM 1828 CD1 TRN B 74 49.146 26.291 27.608 1.00 12.26 C HETATM 1829 CD2 TRN B 74 48.970 25.106 25.715 1.00 13.97 C HETATM 1830 NE1 TRN B 74 48.271 25.258 27.834 1.00 16.77 N HETATM 1831 CE2 TRN B 74 48.146 24.515 26.687 1.00 15.96 C HETATM 1832 CE3 TRN B 74 49.007 24.530 24.442 1.00 15.04 C HETATM 1833 NZ2 TRN B 74 47.357 23.415 26.533 1.00 19.74 N HETATM 1834 CH2 TRN B 74 47.417 22.884 25.280 1.00 20.10 C HETATM 1835 CZ3 TRN B 74 48.216 23.405 24.226 1.00 18.73 C HETATM 1836 C TRN B 74 48.496 28.335 24.734 1.00 21.46 C HETATM 1837 O TRN B 74 47.546 27.732 24.211 1.00 18.40 O ATOM 1838 N ASP B 75 48.340 29.368 25.553 1.00 19.12 N ATOM 1839 CA ASP B 75 47.014 29.864 25.887 1.00 22.70 C ATOM 1840 C ASP B 75 46.234 30.290 24.664 1.00 22.16 C ATOM 1841 O ASP B 75 45.056 29.974 24.556 1.00 23.75 O ATOM 1842 CB ASP B 75 47.101 31.023 26.876 1.00 24.24 C ATOM 1843 CG ASP B 75 47.501 30.571 28.257 1.00 24.17 C ATOM 1844 OD1 ASP B 75 47.082 29.474 28.676 1.00 24.76 O ATOM 1845 OD2 ASP B 75 48.232 31.311 28.931 1.00 25.04 O ATOM 1846 N ALA B 76 46.889 30.983 23.739 1.00 20.24 N ATOM 1847 CA ALA B 76 46.217 31.432 22.533 1.00 21.60 C ATOM 1848 C ALA B 76 45.711 30.211 21.749 1.00 25.50 C ATOM 1849 O ALA B 76 44.510 30.081 21.492 1.00 30.62 O ATOM 1850 CB ALA B 76 47.168 32.271 21.672 1.00 21.10 C ATOM 1851 N TYR B 77 46.609 29.280 21.445 1.00 24.07 N ATOM 1852 CA TYR B 77 46.254 28.087 20.676 1.00 21.46 C ATOM 1853 C TYR B 77 45.336 27.092 21.360 1.00 20.36 C ATOM 1854 O TYR B 77 44.553 26.431 20.695 1.00 21.26 O ATOM 1855 CB TYR B 77 47.507 27.380 20.187 1.00 15.32 C ATOM 1856 CG TYR B 77 48.184 28.138 19.090 1.00 19.63 C ATOM 1857 CD1 TYR B 77 47.593 28.241 17.825 1.00 14.45 C ATOM 1858 CD2 TYR B 77 49.387 28.799 19.320 1.00 10.93 C ATOM 1859 CE1 TYR B 77 48.182 28.994 16.823 1.00 19.49 C ATOM 1860 CE2 TYR B 77 49.982 29.551 18.319 1.00 17.38 C ATOM 1861 CZ TYR B 77 49.381 29.646 17.085 1.00 17.49 C ATOM 1862 OH TYR B 77 50.010 30.393 16.137 1.00 20.96 O ATOM 1863 N ARG B 78 45.453 26.949 22.672 1.00 21.24 N ATOM 1864 CA ARG B 78 44.598 26.035 23.400 1.00 23.84 C ATOM 1865 C ARG B 78 43.147 26.438 23.138 1.00 28.65 C ATOM 1866 O ARG B 78 42.311 25.621 22.743 1.00 26.17 O ATOM 1867 CB ARG B 78 44.891 26.135 24.896 1.00 32.97 C ATOM 1868 CG ARG B 78 43.915 25.376 25.775 1.00 39.48 C ATOM 1869 CD ARG B 78 44.137 25.661 27.263 1.00 46.28 C ATOM 1870 NE ARG B 78 44.802 24.543 27.937 1.00 58.27 N ATOM 1871 CZ ARG B 78 44.207 23.412 28.335 1.00 57.68 C ATOM 1872 NH1 ARG B 78 42.905 23.216 28.137 1.00 55.77 N ATOM 1873 NH2 ARG B 78 44.927 22.466 28.935 1.00 50.54 N ATOM 1874 N LYS B 79 42.875 27.728 23.315 1.00 34.88 N ATOM 1875 CA LYS B 79 41.544 28.295 23.122 1.00 33.69 C ATOM 1876 C LYS B 79 41.115 28.156 21.666 1.00 33.01 C ATOM 1877 O LYS B 79 40.064 27.604 21.375 1.00 31.75 O ATOM 1878 CB LYS B 79 41.528 29.772 23.557 1.00 40.56 C ATOM 1879 CG LYS B 79 40.181 30.454 23.386 1.00 53.26 C ATOM 1880 CD LYS B 79 40.125 31.834 24.034 1.00 62.07 C ATOM 1881 CE LYS B 79 38.692 32.397 23.968 1.00 67.91 C ATOM 1882 NZ LYS B 79 38.474 33.608 24.835 1.00 73.11 N ATOM 1883 N GLN B 80 41.973 28.596 20.756 1.00 31.79 N ATOM 1884 CA GLN B 80 41.699 28.550 19.327 1.00 30.42 C ATOM 1885 C GLN B 80 41.412 27.158 18.764 1.00 30.02 C ATOM 1886 O GLN B 80 40.547 26.998 17.904 1.00 30.92 O ATOM 1887 CB GLN B 80 42.870 29.180 18.566 1.00 35.12 C ATOM 1888 CG GLN B 80 42.697 29.233 17.056 1.00 38.70 C ATOM 1889 CD GLN B 80 43.965 29.641 16.345 1.00 41.10 C ATOM 1890 OE1 GLN B 80 44.728 30.480 16.831 1.00 45.93 O ATOM 1891 NE2 GLN B 80 44.204 29.047 15.183 1.00 43.85 N ATOM 1892 N LEU B 81 42.165 26.158 19.206 1.00 29.70 N ATOM 1893 CA LEU B 81 41.986 24.796 18.700 1.00 25.21 C ATOM 1894 C LEU B 81 41.106 23.908 19.570 1.00 25.17 C ATOM 1895 O LEU B 81 40.857 22.756 19.221 1.00 25.84 O ATOM 1896 CB LEU B 81 43.345 24.119 18.497 1.00 23.43 C ATOM 1897 CG LEU B 81 44.303 24.794 17.523 1.00 20.37 C ATOM 1898 CD1 LEU B 81 45.650 24.099 17.521 1.00 18.16 C ATOM 1899 CD2 LEU B 81 43.693 24.752 16.156 1.00 19.73 C ATOM 1900 N GLY B 82 40.658 24.421 20.712 1.00 27.67 N ATOM 1901 CA GLY B 82 39.810 23.627 21.589 1.00 26.18 C ATOM 1902 C GLY B 82 40.508 22.423 22.208 1.00 29.58 C ATOM 1903 O GLY B 82 39.924 21.343 22.331 1.00 26.13 O ATOM 1904 N LEU B 83 41.760 22.611 22.620 1.00 30.23 N ATOM 1905 CA LEU B 83 42.547 21.540 23.222 1.00 25.19 C ATOM 1906 C LEU B 83 42.234 21.437 24.714 1.00 27.61 C ATOM 1907 O LEU B 83 42.137 22.455 25.403 1.00 31.32 O ATOM 1908 CB LEU B 83 44.040 21.798 22.993 1.00 21.16 C ATOM 1909 CG LEU B 83 44.407 21.938 21.514 1.00 22.81 C ATOM 1910 CD1 LEU B 83 45.860 22.338 21.361 1.00 22.81 C ATOM 1911 CD2 LEU B 83 44.118 20.635 20.782 1.00 18.15 C ATOM 1912 N LYS B 84 42.093 20.207 25.209 1.00 24.47 N ATOM 1913 CA LYS B 84 41.762 19.980 26.609 1.00 26.61 C ATOM 1914 C LYS B 84 42.972 19.637 27.483 1.00 25.81 C ATOM 1915 O LYS B 84 42.847 19.505 28.696 1.00 26.05 O ATOM 1916 CB LYS B 84 40.709 18.879 26.728 1.00 33.03 C ATOM 1917 CG LYS B 84 39.380 19.227 26.084 1.00 45.15 C ATOM 1918 CD LYS B 84 38.679 17.954 25.644 1.00 53.31 C ATOM 1919 CE LYS B 84 37.517 18.239 24.707 1.00 56.72 C ATOM 1920 NZ LYS B 84 37.027 16.970 24.075 1.00 62.06 N ATOM 1921 N ASP B 85 44.140 19.468 26.879 1.00 17.97 N ATOM 1922 CA ASP B 85 45.326 19.159 27.662 1.00 20.01 C ATOM 1923 C ASP B 85 46.599 19.519 26.905 1.00 16.54 C ATOM 1924 O ASP B 85 46.550 19.957 25.761 1.00 15.38 O ATOM 1925 CB ASP B 85 45.343 17.674 28.063 1.00 20.49 C ATOM 1926 CG ASP B 85 45.310 16.747 26.865 1.00 23.14 C ATOM 1927 OD1 ASP B 85 45.992 17.008 25.850 1.00 25.59 O ATOM 1928 OD2 ASP B 85 44.592 15.744 26.920 1.00 27.20 O ATOM 1929 N PHE B 86 47.740 19.279 27.539 1.00 16.48 N ATOM 1930 CA PHE B 86 49.041 19.558 26.951 1.00 11.68 C ATOM 1931 C PHE B 86 49.699 18.201 26.665 1.00 15.13 C ATOM 1932 O PHE B 86 50.906 18.034 26.846 1.00 20.54 O ATOM 1933 CB PHE B 86 49.885 20.379 27.945 1.00 12.78 C ATOM 1934 CG PHE B 86 51.078 21.049 27.333 1.00 12.98 C ATOM 1935 CD1 PHE B 86 50.930 21.925 26.285 1.00 13.53 C ATOM 1936 CD2 PHE B 86 52.361 20.815 27.829 1.00 16.60 C ATOM 1937 CE1 PHE B 86 52.047 22.568 25.731 1.00 17.27 C ATOM 1938 CE2 PHE B 86 53.475 21.456 27.280 1.00 10.18 C ATOM 1939 CZ PHE B 86 53.314 22.325 26.240 1.00 9.15 C ATOM 1940 N SER B 87 48.904 17.228 26.219 1.00 13.41 N ATOM 1941 CA SER B 87 49.412 15.891 25.897 1.00 16.04 C ATOM 1942 C SER B 87 50.227 15.952 24.603 1.00 15.05 C ATOM 1943 O SER B 87 50.124 16.926 23.865 1.00 18.98 O ATOM 1944 CB SER B 87 48.250 14.920 25.682 1.00 15.73 C ATOM 1945 OG SER B 87 47.553 15.227 24.485 1.00 14.57 O ATOM 1946 N PRO B 88 51.027 14.907 24.301 1.00 12.55 N ATOM 1947 CA PRO B 88 51.830 14.897 23.077 1.00 10.33 C ATOM 1948 C PRO B 88 51.018 15.198 21.824 1.00 13.32 C ATOM 1949 O PRO B 88 51.493 15.914 20.931 1.00 15.41 O ATOM 1950 CB PRO B 88 52.413 13.491 23.068 1.00 12.19 C ATOM 1951 CG PRO B 88 52.667 13.273 24.529 1.00 10.99 C ATOM 1952 CD PRO B 88 51.369 13.748 25.145 1.00 11.97 C ATOM 1953 N LYS B 89 49.812 14.646 21.727 1.00 12.64 N ATOM 1954 CA LYS B 89 48.972 14.939 20.570 1.00 14.13 C ATOM 1955 C LYS B 89 48.651 16.448 20.503 1.00 14.71 C ATOM 1956 O LYS B 89 48.691 17.041 19.421 1.00 17.42 O ATOM 1957 CB LYS B 89 47.669 14.125 20.600 1.00 18.47 C ATOM 1958 CG LYS B 89 46.873 14.212 19.271 1.00 24.29 C ATOM 1959 CD LYS B 89 45.549 13.459 19.308 1.00 28.91 C ATOM 1960 CE LYS B 89 44.737 13.875 20.535 1.00 42.99 C ATOM 1961 NZ LYS B 89 43.547 13.007 20.789 1.00 45.80 N ATOM 1962 N SER B 90 48.321 17.068 21.643 1.00 14.18 N ATOM 1963 CA SER B 90 48.038 18.497 21.667 1.00 13.62 C ATOM 1964 C SER B 90 49.269 19.317 21.254 1.00 12.74 C ATOM 1965 O SER B 90 49.164 20.274 20.483 1.00 13.05 O ATOM 1966 CB SER B 90 47.564 18.914 23.046 1.00 14.00 C ATOM 1967 OG SER B 90 46.325 18.304 23.342 1.00 20.48 O ATOM 1968 N GLN B 91 50.439 18.917 21.741 1.00 11.34 N ATOM 1969 CA GLN B 91 51.670 19.611 21.410 1.00 11.30 C ATOM 1970 C GLN B 91 51.945 19.568 19.915 1.00 12.70 C ATOM 1971 O GLN B 91 52.367 20.569 19.343 1.00 17.91 O ATOM 1972 CB GLN B 91 52.841 19.034 22.196 1.00 9.36 C ATOM 1973 CG GLN B 91 52.728 19.258 23.698 1.00 12.43 C ATOM 1974 CD GLN B 91 53.946 18.736 24.425 1.00 14.33 C ATOM 1975 OE1 GLN B 91 55.066 18.880 23.937 1.00 14.91 O ATOM 1976 NE2 GLN B 91 53.740 18.119 25.586 1.00 9.01 N ATOM 1977 N ASP B 92 51.723 18.409 19.291 1.00 15.09 N ATOM 1978 CA ASP B 92 51.929 18.226 17.848 1.00 14.67 C ATOM 1979 C ASP B 92 50.949 19.130 17.100 1.00 14.44 C ATOM 1980 O ASP B 92 51.299 19.772 16.105 1.00 18.62 O ATOM 1981 CB ASP B 92 51.625 16.774 17.412 1.00 16.00 C ATOM 1982 CG ASP B 92 52.736 15.770 17.769 1.00 21.17 C ATOM 1983 OD1 ASP B 92 53.800 16.134 18.310 1.00 16.10 O ATOM 1984 OD2 ASP B 92 52.529 14.572 17.500 1.00 19.57 O ATOM 1985 N ALA B 93 49.708 19.145 17.568 1.00 12.60 N ATOM 1986 CA ALA B 93 48.662 19.955 16.948 1.00 13.62 C ATOM 1987 C ALA B 93 49.039 21.423 16.878 1.00 13.52 C ATOM 1988 O ALA B 93 48.936 22.027 15.800 1.00 14.73 O ATOM 1989 CB ALA B 93 47.321 19.779 17.690 1.00 11.83 C ATOM 1990 N VAL B 94 49.495 21.984 18.003 1.00 13.24 N ATOM 1991 CA VAL B 94 49.894 23.391 18.049 1.00 15.50 C ATOM 1992 C VAL B 94 51.064 23.677 17.099 1.00 15.77 C ATOM 1993 O VAL B 94 51.039 24.671 16.369 1.00 21.07 O ATOM 1994 CB VAL B 94 50.256 23.852 19.493 1.00 16.02 C ATOM 1995 CG1 VAL B 94 50.768 25.288 19.472 1.00 8.52 C ATOM 1996 CG2 VAL B 94 49.041 23.756 20.398 1.00 11.46 C ATOM 1997 N ALA B 95 52.081 22.813 17.100 1.00 15.73 N ATOM 1998 CA ALA B 95 53.247 22.992 16.232 1.00 12.39 C ATOM 1999 C ALA B 95 52.819 22.997 14.773 1.00 15.35 C ATOM 2000 O ALA B 95 53.208 23.872 14.013 1.00 19.01 O ATOM 2001 CB ALA B 95 54.257 21.894 16.474 1.00 11.77 C ATOM 2002 N LEU B 96 51.993 22.031 14.382 1.00 19.22 N ATOM 2003 CA LEU B 96 51.513 21.959 13.004 1.00 16.92 C ATOM 2004 C LEU B 96 50.681 23.180 12.639 1.00 16.99 C ATOM 2005 O LEU B 96 50.748 23.661 11.516 1.00 15.32 O ATOM 2006 CB LEU B 96 50.703 20.685 12.776 1.00 18.46 C ATOM 2007 CG LEU B 96 51.532 19.407 12.748 1.00 19.62 C ATOM 2008 CD1 LEU B 96 50.616 18.208 12.733 1.00 17.75 C ATOM 2009 CD2 LEU B 96 52.459 19.414 11.528 1.00 12.40 C ATOM 2010 N GLN B 97 49.886 23.673 13.581 1.00 17.81 N ATOM 2011 CA GLN B 97 49.070 24.861 13.347 1.00 14.06 C ATOM 2012 C GLN B 97 49.968 26.070 13.065 1.00 16.07 C ATOM 2013 O GLN B 97 49.690 26.860 12.171 1.00 21.44 O ATOM 2014 CB GLN B 97 48.196 25.155 14.566 1.00 14.30 C ATOM 2015 CG GLN B 97 47.244 26.316 14.371 1.00 18.36 C ATOM 2016 CD GLN B 97 46.260 26.059 13.260 1.00 25.65 C ATOM 2017 OE1 GLN B 97 45.896 24.913 12.976 1.00 32.33 O ATOM 2018 NE2 GLN B 97 45.839 27.118 12.603 1.00 30.30 N ATOM 2019 N GLN B 98 51.048 26.220 13.826 1.00 17.20 N ATOM 2020 CA GLN B 98 51.954 27.353 13.642 1.00 15.75 C ATOM 2021 C GLN B 98 52.658 27.240 12.305 1.00 17.29 C ATOM 2022 O GLN B 98 52.919 28.244 11.654 1.00 17.60 O ATOM 2023 CB GLN B 98 52.989 27.437 14.767 1.00 12.80 C ATOM 2024 CG GLN B 98 52.376 27.621 16.140 1.00 16.44 C ATOM 2025 CD GLN B 98 53.415 27.585 17.243 1.00 20.67 C ATOM 2026 OE1 GLN B 98 53.908 28.621 17.680 1.00 22.86 O ATOM 2027 NE2 GLN B 98 53.760 26.392 17.690 1.00 16.60 N ATOM 2028 N ILE B 99 53.005 26.021 11.918 1.00 18.22 N ATOM 2029 CA ILE B 99 53.657 25.774 10.634 1.00 16.30 C ATOM 2030 C ILE B 99 52.669 26.087 9.505 1.00 16.11 C ATOM 2031 O ILE B 99 53.047 26.651 8.491 1.00 17.38 O ATOM 2032 CB ILE B 99 54.111 24.313 10.543 1.00 16.01 C ATOM 2033 CG1 ILE B 99 55.245 24.080 11.552 1.00 12.61 C ATOM 2034 CG2 ILE B 99 54.480 23.944 9.103 1.00 11.56 C ATOM 2035 CD1 ILE B 99 55.623 22.627 11.743 1.00 8.98 C ATOM 2036 N LYS B 100 51.398 25.745 9.706 1.00 19.10 N ATOM 2037 CA LYS B 100 50.345 25.998 8.724 1.00 17.13 C ATOM 2038 C LYS B 100 50.228 27.505 8.508 1.00 22.17 C ATOM 2039 O LYS B 100 50.209 27.975 7.370 1.00 24.21 O ATOM 2040 CB LYS B 100 49.018 25.447 9.234 1.00 18.70 C ATOM 2041 CG LYS B 100 47.813 25.712 8.336 1.00 19.45 C ATOM 2042 CD LYS B 100 46.525 25.336 9.066 1.00 28.50 C ATOM 2043 CE LYS B 100 45.275 25.710 8.288 1.00 34.30 C ATOM 2044 NZ LYS B 100 45.195 24.960 6.994 1.00 43.35 N ATOM 2045 N GLU B 101 50.195 28.262 9.602 1.00 23.27 N ATOM 2046 CA GLU B 101 50.096 29.727 9.546 1.00 20.58 C ATOM 2047 C GLU B 101 51.225 30.456 8.836 1.00 19.15 C ATOM 2048 O GLU B 101 51.018 31.562 8.368 1.00 18.49 O ATOM 2049 CB GLU B 101 50.008 30.325 10.933 1.00 17.24 C ATOM 2050 CG GLU B 101 48.683 30.123 11.605 1.00 19.32 C ATOM 2051 CD GLU B 101 48.762 30.396 13.068 1.00 18.09 C ATOM 2052 OE1 GLU B 101 49.869 30.756 13.544 1.00 27.37 O ATOM 2053 OE2 GLU B 101 47.722 30.243 13.740 1.00 29.96 O ATOM 2054 N ARG B 102 52.447 29.928 8.878 1.00 16.97 N ATOM 2055 CA ARG B 102 53.573 30.563 8.175 1.00 16.00 C ATOM 2056 C ARG B 102 53.651 30.085 6.707 1.00 17.31 C ATOM 2057 O ARG B 102 54.629 30.353 6.025 1.00 21.30 O ATOM 2058 CB ARG B 102 54.921 30.276 8.870 1.00 17.17 C ATOM 2059 CG ARG B 102 55.391 31.331 9.865 1.00 22.26 C ATOM 2060 CD ARG B 102 54.368 31.475 10.965 1.00 28.63 C ATOM 2061 NE ARG B 102 54.810 32.287 12.094 1.00 28.20 N ATOM 2062 CZ ARG B 102 54.320 32.152 13.327 1.00 31.07 C ATOM 2063 NH1 ARG B 102 53.382 31.240 13.586 1.00 25.30 N ATOM 2064 NH2 ARG B 102 54.763 32.927 14.301 1.00 24.85 N ATOM 2065 N GLY B 103 52.646 29.344 6.240 1.00 17.39 N ATOM 2066 CA GLY B 103 52.634 28.868 4.866 1.00 14.73 C ATOM 2067 C GLY B 103 53.686 27.832 4.517 1.00 21.25 C ATOM 2068 O GLY B 103 54.032 27.679 3.339 1.00 23.67 O ATOM 2069 N ALA B 104 54.145 27.057 5.501 1.00 20.09 N ATOM 2070 CA ALA B 104 55.182 26.057 5.235 1.00 19.26 C ATOM 2071 C ALA B 104 54.718 24.635 4.916 1.00 17.49 C ATOM 2072 O ALA B 104 55.506 23.855 4.363 1.00 18.86 O ATOM 2073 CB ALA B 104 56.217 26.044 6.369 1.00 17.47 C ATOM 2074 N LEU B 105 53.450 24.307 5.191 1.00 16.17 N ATOM 2075 CA LEU B 105 52.945 22.953 4.920 1.00 20.92 C ATOM 2076 C LEU B 105 53.175 22.459 3.481 1.00 23.72 C ATOM 2077 O LEU B 105 53.706 21.364 3.282 1.00 30.05 O ATOM 2078 CB LEU B 105 51.469 22.798 5.309 1.00 19.66 C ATOM 2079 CG LEU B 105 51.114 22.753 6.793 1.00 20.93 C ATOM 2080 CD1 LEU B 105 49.628 22.557 6.947 1.00 17.97 C ATOM 2081 CD2 LEU B 105 51.855 21.625 7.487 1.00 18.95 C ATOM 2082 N PRO B 106 52.804 23.259 2.460 1.00 26.01 N ATOM 2083 CA PRO B 106 53.023 22.799 1.077 1.00 25.81 C ATOM 2084 C PRO B 106 54.498 22.557 0.820 1.00 23.70 C ATOM 2085 O PRO B 106 54.860 21.621 0.120 1.00 29.69 O ATOM 2086 CB PRO B 106 52.519 23.976 0.240 1.00 26.66 C ATOM 2087 CG PRO B 106 51.429 24.563 1.103 1.00 24.89 C ATOM 2088 CD PRO B 106 52.093 24.551 2.472 1.00 23.09 C ATOM 2089 N MET B 107 55.349 23.396 1.410 1.00 25.62 N ATOM 2090 CA MET B 107 56.792 23.266 1.245 1.00 22.89 C ATOM 2091 C MET B 107 57.283 21.954 1.854 1.00 23.60 C ATOM 2092 O MET B 107 58.114 21.264 1.255 1.00 25.92 O ATOM 2093 CB MET B 107 57.514 24.429 1.906 1.00 25.34 C ATOM 2094 CG MET B 107 57.154 25.813 1.383 1.00 26.54 C ATOM 2095 SD MET B 107 57.889 27.128 2.438 1.00 29.01 S ATOM 2096 CE MET B 107 57.043 28.562 1.867 1.00 32.90 C ATOM 2097 N ILE B 108 56.767 21.616 3.038 1.00 20.99 N ATOM 2098 CA ILE B 108 57.147 20.377 3.720 1.00 22.25 C ATOM 2099 C ILE B 108 56.659 19.180 2.906 1.00 25.73 C ATOM 2100 O ILE B 108 57.451 18.293 2.558 1.00 25.97 O ATOM 2101 CB ILE B 108 56.589 20.324 5.165 1.00 17.65 C ATOM 2102 CG1 ILE B 108 57.309 21.370 6.033 1.00 20.75 C ATOM 2103 CG2 ILE B 108 56.741 18.934 5.750 1.00 14.88 C ATOM 2104 CD1 ILE B 108 56.606 21.665 7.354 1.00 14.15 C ATOM 2105 N ASP B 109 55.374 19.190 2.544 1.00 25.96 N ATOM 2106 CA ASP B 109 54.785 18.107 1.750 1.00 27.86 C ATOM 2107 C ASP B 109 55.514 17.823 0.450 1.00 31.25 C ATOM 2108 O ASP B 109 55.674 16.666 0.070 1.00 38.33 O ATOM 2109 CB ASP B 109 53.334 18.397 1.418 1.00 22.21 C ATOM 2110 CG ASP B 109 52.434 18.325 2.625 1.00 27.46 C ATOM 2111 OD1 ASP B 109 52.833 17.765 3.677 1.00 29.74 O ATOM 2112 OD2 ASP B 109 51.305 18.843 2.513 1.00 29.91 O ATOM 2113 N ARG B 110 55.967 18.865 -0.234 1.00 31.93 N ATOM 2114 CA ARG B 110 56.668 18.658 -1.492 1.00 31.76 C ATOM 2115 C ARG B 110 58.172 18.414 -1.356 1.00 32.38 C ATOM 2116 O ARG B 110 58.844 18.124 -2.358 1.00 35.78 O ATOM 2117 CB ARG B 110 56.384 19.802 -2.484 1.00 34.90 C ATOM 2118 CG ARG B 110 57.190 21.070 -2.278 1.00 43.59 C ATOM 2119 CD ARG B 110 56.912 22.108 -3.368 1.00 45.73 C ATOM 2120 NE ARG B 110 55.811 23.011 -3.031 1.00 53.18 N ATOM 2121 CZ ARG B 110 55.957 24.283 -2.645 1.00 58.39 C ATOM 2122 NH1 ARG B 110 57.168 24.830 -2.530 1.00 58.55 N ATOM 2123 NH2 ARG B 110 54.880 25.032 -2.408 1.00 57.95 N ATOM 2124 N GLY B 111 58.714 18.546 -0.146 1.00 26.97 N ATOM 2125 CA GLY B 111 60.136 18.304 0.020 1.00 23.99 C ATOM 2126 C GLY B 111 61.051 19.506 -0.056 1.00 23.36 C ATOM 2127 O GLY B 111 62.272 19.352 -0.124 1.00 23.75 O ATOM 2128 N ASP B 112 60.489 20.710 -0.052 1.00 25.99 N ATOM 2129 CA ASP B 112 61.319 21.924 -0.073 1.00 30.58 C ATOM 2130 C ASP B 112 61.607 22.310 1.377 1.00 27.29 C ATOM 2131 O ASP B 112 61.119 23.325 1.873 1.00 30.45 O ATOM 2132 CB ASP B 112 60.599 23.058 -0.807 1.00 32.62 C ATOM 2133 CG ASP B 112 60.622 22.881 -2.327 1.00 39.72 C ATOM 2134 OD1 ASP B 112 61.592 22.297 -2.865 1.00 43.37 O ATOM 2135 OD2 ASP B 112 59.673 23.336 -2.990 1.00 40.24 O ATOM 2136 N ILE B 113 62.433 21.504 2.032 1.00 23.77 N ATOM 2137 CA ILE B 113 62.749 21.680 3.441 1.00 22.57 C ATOM 2138 C ILE B 113 63.512 22.932 3.804 1.00 21.49 C ATOM 2139 O ILE B 113 63.189 23.577 4.808 1.00 19.72 O ATOM 2140 CB ILE B 113 63.426 20.402 4.016 1.00 22.57 C ATOM 2141 CG1 ILE B 113 62.552 19.197 3.670 1.00 20.93 C ATOM 2142 CG2 ILE B 113 63.569 20.471 5.549 1.00 19.78 C ATOM 2143 CD1 ILE B 113 61.072 19.414 3.957 1.00 19.63 C ATOM 2144 N ARG B 114 64.464 23.315 2.961 1.00 22.81 N ATOM 2145 CA ARG B 114 65.263 24.508 3.212 1.00 25.99 C ATOM 2146 C ARG B 114 64.354 25.746 3.316 1.00 24.26 C ATOM 2147 O ARG B 114 64.534 26.578 4.204 1.00 25.52 O ATOM 2148 CB ARG B 114 66.329 24.664 2.121 1.00 26.54 C ATOM 2149 CG ARG B 114 67.492 25.559 2.521 1.00 43.42 C ATOM 2150 CD ARG B 114 68.659 25.440 1.532 1.00 54.66 C ATOM 2151 NE ARG B 114 69.730 24.550 2.002 1.00 58.19 N ATOM 2152 CZ ARG B 114 70.029 23.364 1.465 1.00 58.25 C ATOM 2153 NH1 ARG B 114 69.336 22.897 0.427 1.00 53.76 N ATOM 2154 NH2 ARG B 114 71.041 22.650 1.958 1.00 54.61 N ATOM 2155 N GLN B 115 63.315 25.796 2.481 1.00 24.50 N ATOM 2156 CA GLN B 115 62.367 26.908 2.472 1.00 20.18 C ATOM 2157 C GLN B 115 61.472 26.843 3.690 1.00 20.55 C ATOM 2158 O GLN B 115 61.167 27.876 4.299 1.00 20.92 O ATOM 2159 CB GLN B 115 61.478 26.865 1.241 1.00 27.77 C ATOM 2160 CG GLN B 115 62.169 27.159 -0.066 1.00 42.48 C ATOM 2161 CD GLN B 115 61.177 27.211 -1.223 1.00 55.06 C ATOM 2162 OE1 GLN B 115 60.026 27.633 -1.057 1.00 58.00 O ATOM 2163 NE2 GLN B 115 61.614 26.766 -2.399 1.00 59.47 N ATOM 2164 N ALA B 116 61.001 25.637 4.013 1.00 18.63 N ATOM 2165 CA ALA B 116 60.142 25.440 5.171 1.00 15.79 C ATOM 2166 C ALA B 116 60.899 25.880 6.433 1.00 18.52 C ATOM 2167 O ALA B 116 60.344 26.597 7.261 1.00 20.94 O ATOM 2168 CB ALA B 116 59.721 24.001 5.279 1.00 12.51 C ATOM 2169 N ILE B 117 62.178 25.522 6.536 1.00 13.12 N ATOM 2170 CA ILE B 117 62.994 25.898 7.685 1.00 17.42 C ATOM 2171 C ILE B 117 63.080 27.420 7.825 1.00 18.87 C ATOM 2172 O ILE B 117 62.891 27.956 8.918 1.00 23.20 O ATOM 2173 CB ILE B 117 64.408 25.303 7.563 1.00 16.70 C ATOM 2174 CG1 ILE B 117 64.351 23.798 7.801 1.00 16.38 C ATOM 2175 CG2 ILE B 117 65.368 25.978 8.538 1.00 16.01 C ATOM 2176 CD1 ILE B 117 65.659 23.095 7.485 1.00 19.99 C ATOM 2177 N ASP B 118 63.330 28.099 6.705 1.00 20.65 N ATOM 2178 CA ASP B 118 63.427 29.555 6.677 1.00 21.74 C ATOM 2179 C ASP B 118 62.107 30.189 7.108 1.00 20.35 C ATOM 2180 O ASP B 118 62.098 31.124 7.906 1.00 17.36 O ATOM 2181 CB ASP B 118 63.839 30.053 5.281 1.00 24.87 C ATOM 2182 CG ASP B 118 63.846 31.573 5.183 1.00 30.63 C ATOM 2183 OD1 ASP B 118 64.651 32.212 5.887 1.00 31.06 O ATOM 2184 OD2 ASP B 118 63.027 32.131 4.416 1.00 43.89 O ATOM 2185 N ARG B 119 60.993 29.694 6.579 1.00 20.30 N ATOM 2186 CA ARG B 119 59.692 30.241 6.962 1.00 20.24 C ATOM 2187 C ARG B 119 59.411 30.039 8.451 1.00 21.86 C ATOM 2188 O ARG B 119 58.792 30.884 9.088 1.00 22.43 O ATOM 2189 CB ARG B 119 58.560 29.601 6.153 1.00 22.93 C ATOM 2190 CG ARG B 119 58.266 30.301 4.860 1.00 33.39 C ATOM 2191 CD ARG B 119 57.706 31.710 5.102 1.00 30.74 C ATOM 2192 NE ARG B 119 56.478 31.849 4.334 1.00 39.76 N ATOM 2193 CZ ARG B 119 56.431 32.155 3.043 1.00 37.72 C ATOM 2194 NH1 ARG B 119 57.550 32.391 2.376 1.00 40.50 N ATOM 2195 NH2 ARG B 119 55.276 32.096 2.390 1.00 45.54 N ATOM 2196 N CYS B 120 59.883 28.924 9.005 1.00 19.36 N ATOM 2197 CA CYS B 120 59.634 28.609 10.394 1.00 18.25 C ATOM 2198 C CYS B 120 60.637 29.170 11.391 1.00 20.44 C ATOM 2199 O CYS B 120 60.434 29.052 12.602 1.00 18.34 O ATOM 2200 CB CYS B 120 59.501 27.100 10.576 1.00 19.52 C ATOM 2201 SG CYS B 120 58.053 26.436 9.792 1.00 20.99 S ATOM 2202 N SER B 121 61.688 29.817 10.904 1.00 17.24 N ATOM 2203 CA SER B 121 62.702 30.396 11.787 1.00 20.18 C ATOM 2204 C SER B 121 62.164 31.516 12.689 1.00 23.21 C ATOM 2205 O SER B 121 62.765 31.868 13.686 1.00 27.26 O ATOM 2206 CB SER B 121 63.901 30.908 10.974 1.00 15.79 C ATOM 2207 OG SER B 121 63.514 31.898 10.052 1.00 21.68 O ATOM 2208 N ASN B 122 61.007 32.040 12.339 1.00 20.61 N ATOM 2209 CA ASN B 122 60.329 33.110 13.041 1.00 21.25 C ATOM 2210 C ASN B 122 59.659 32.545 14.313 1.00 22.91 C ATOM 2211 O ASN B 122 59.354 33.279 15.254 1.00 22.16 O ATOM 2212 CB ASN B 122 59.320 33.637 11.971 1.00 18.64 C ATOM 2213 CG ASN B 122 58.214 34.509 12.517 1.00 23.51 C ATOM 2214 OD1 ASN B 122 57.064 34.079 12.567 1.00 23.37 O ATOM 2215 ND2 ASN B 122 58.520 35.774 12.808 1.00 19.20 N ATOM 2216 N ILE B 123 59.451 31.230 14.334 1.00 22.12 N ATOM 2217 CA ILE B 123 58.813 30.563 15.474 1.00 21.59 C ATOM 2218 C ILE B 123 59.816 29.876 16.404 1.00 19.33 C ATOM 2219 O ILE B 123 59.744 30.028 17.617 1.00 22.43 O ATOM 2220 CB ILE B 123 57.817 29.493 14.997 1.00 20.93 C ATOM 2221 CG1 ILE B 123 56.796 30.104 14.042 1.00 20.17 C ATOM 2222 CG2 ILE B 123 57.114 28.861 16.181 1.00 22.06 C ATOM 2223 CD1 ILE B 123 56.057 29.055 13.255 1.00 19.17 C HETATM 2224 N TRN B 124 60.747 29.121 15.827 1.00 17.32 N HETATM 2225 CA TRN B 124 61.728 28.376 16.602 1.00 16.44 C HETATM 2226 CB TRN B 124 61.709 26.890 16.213 1.00 12.85 C HETATM 2227 CG TRN B 124 60.458 26.195 16.695 1.00 13.77 C HETATM 2228 CD1 TRN B 124 60.171 25.832 17.981 1.00 12.32 C HETATM 2229 CD2 TRN B 124 59.296 25.855 15.919 1.00 12.52 C HETATM 2230 NE1 TRN B 124 58.904 25.305 18.054 1.00 7.91 N HETATM 2231 CE2 TRN B 124 58.348 25.306 16.801 1.00 12.41 C HETATM 2232 CE3 TRN B 124 58.954 25.967 14.564 1.00 15.27 C HETATM 2233 NZ2 TRN B 124 57.105 24.860 16.486 1.00 14.52 N HETATM 2234 CH2 TRN B 124 56.809 24.989 15.165 1.00 11.77 C HETATM 2235 CZ3 TRN B 124 57.689 25.527 14.194 1.00 15.15 C HETATM 2236 C TRN B 124 63.136 28.940 16.530 1.00 17.84 C HETATM 2237 O TRN B 124 63.737 29.038 15.464 1.00 16.14 O ATOM 2238 N ALA B 125 63.675 29.249 17.708 1.00 18.52 N ATOM 2239 CA ALA B 125 65.001 29.838 17.858 1.00 14.91 C ATOM 2240 C ALA B 125 66.199 29.008 17.376 1.00 18.50 C ATOM 2241 O ALA B 125 67.285 29.552 17.138 1.00 16.44 O ATOM 2242 CB ALA B 125 65.204 30.248 19.298 1.00 15.81 C ATOM 2243 N SER B 126 66.047 27.693 17.275 1.00 20.15 N ATOM 2244 CA SER B 126 67.165 26.869 16.808 1.00 20.07 C ATOM 2245 C SER B 126 67.263 26.810 15.280 1.00 16.64 C ATOM 2246 O SER B 126 68.279 26.372 14.756 1.00 14.72 O ATOM 2247 CB SER B 126 67.058 25.450 17.376 1.00 19.96 C ATOM 2248 OG SER B 126 65.871 24.807 16.925 1.00 21.16 O ATOM 2249 N LEU B 127 66.203 27.225 14.578 1.00 18.56 N ATOM 2250 CA LEU B 127 66.191 27.197 13.125 1.00 15.10 C ATOM 2251 C LEU B 127 67.042 28.377 12.603 1.00 21.48 C ATOM 2252 O LEU B 127 66.814 29.543 12.993 1.00 24.39 O ATOM 2253 CB LEU B 127 64.749 27.231 12.613 1.00 11.56 C ATOM 2254 CG LEU B 127 63.914 26.019 13.011 1.00 12.39 C ATOM 2255 CD1 LEU B 127 62.564 26.069 12.296 1.00 13.33 C ATOM 2256 CD2 LEU B 127 64.686 24.760 12.648 1.00 9.05 C ATOM 2257 N PRO B 128 68.100 28.056 11.800 1.00 19.31 N ATOM 2258 CA PRO B 128 69.083 28.940 11.157 1.00 19.95 C ATOM 2259 C PRO B 128 68.467 30.225 10.654 1.00 19.93 C ATOM 2260 O PRO B 128 67.512 30.214 9.873 1.00 17.74 O ATOM 2261 CB PRO B 128 69.630 28.089 9.996 1.00 16.76 C ATOM 2262 CG PRO B 128 68.636 27.000 9.824 1.00 16.44 C ATOM 2263 CD PRO B 128 68.250 26.702 11.235 1.00 18.55 C ATOM 2264 N GLY B 129 69.017 31.337 11.120 1.00 19.12 N ATOM 2265 CA GLY B 129 68.477 32.628 10.747 1.00 20.72 C ATOM 2266 C GLY B 129 67.503 33.153 11.790 1.00 20.98 C ATOM 2267 O GLY B 129 67.132 34.313 11.732 1.00 26.08 O ATOM 2268 N ALA B 130 67.112 32.324 12.757 1.00 19.99 N ATOM 2269 CA ALA B 130 66.171 32.732 13.795 1.00 19.96 C ATOM 2270 C ALA B 130 66.539 34.091 14.401 1.00 23.39 C ATOM 2271 O ALA B 130 65.662 34.914 14.669 1.00 24.30 O ATOM 2272 CB ALA B 130 66.090 31.680 14.871 1.00 20.03 C ATOM 2273 N GLY B 131 67.823 34.320 14.640 1.00 21.74 N ATOM 2274 CA GLY B 131 68.233 35.609 15.171 1.00 19.30 C ATOM 2275 C GLY B 131 68.253 35.835 16.669 1.00 20.42 C ATOM 2276 O GLY B 131 68.217 36.973 17.101 1.00 23.75 O ATOM 2277 N TYR B 132 68.212 34.779 17.473 1.00 21.87 N ATOM 2278 CA TYR B 132 68.314 34.951 18.915 1.00 23.96 C ATOM 2279 C TYR B 132 69.800 34.704 19.217 1.00 29.48 C ATOM 2280 O TYR B 132 70.599 34.398 18.302 1.00 30.04 O ATOM 2281 CB TYR B 132 67.450 33.932 19.656 1.00 25.71 C ATOM 2282 CG TYR B 132 65.958 34.153 19.501 1.00 27.70 C ATOM 2283 CD1 TYR B 132 65.321 33.893 18.290 1.00 24.02 C ATOM 2284 CD2 TYR B 132 65.180 34.633 20.566 1.00 30.53 C ATOM 2285 CE1 TYR B 132 63.953 34.102 18.131 1.00 26.02 C ATOM 2286 CE2 TYR B 132 63.791 34.843 20.418 1.00 29.45 C ATOM 2287 CZ TYR B 132 63.193 34.574 19.191 1.00 29.54 C ATOM 2288 OH TYR B 132 61.836 34.758 19.013 1.00 39.10 O ATOM 2289 N GLY B 133 70.190 34.862 20.475 1.00 27.83 N ATOM 2290 CA GLY B 133 71.574 34.617 20.834 1.00 29.27 C ATOM 2291 C GLY B 133 71.898 33.135 20.950 1.00 30.25 C ATOM 2292 O GLY B 133 73.034 32.760 21.195 1.00 36.18 O ATOM 2293 N GLN B 134 70.914 32.282 20.718 1.00 30.68 N ATOM 2294 CA GLN B 134 71.099 30.841 20.822 1.00 31.11 C ATOM 2295 C GLN B 134 71.820 30.169 19.665 1.00 28.09 C ATOM 2296 O GLN B 134 71.967 30.737 18.576 1.00 28.34 O ATOM 2297 CB GLN B 134 69.747 30.176 20.981 1.00 36.57 C ATOM 2298 CG GLN B 134 68.970 30.689 22.152 1.00 49.50 C ATOM 2299 CD GLN B 134 67.602 30.080 22.187 1.00 59.74 C ATOM 2300 OE1 GLN B 134 67.392 28.971 21.676 1.00 63.21 O ATOM 2301 NE2 GLN B 134 66.645 30.805 22.761 1.00 64.37 N ATOM 2302 N PHE B 135 72.243 28.934 19.913 1.00 25.91 N ATOM 2303 CA PHE B 135 72.917 28.120 18.915 1.00 22.69 C ATOM 2304 C PHE B 135 71.893 27.762 17.819 1.00 20.86 C ATOM 2305 O PHE B 135 70.745 27.397 18.115 1.00 16.24 O ATOM 2306 CB PHE B 135 73.438 26.823 19.562 1.00 25.08 C ATOM 2307 CG PHE B 135 73.949 25.816 18.565 1.00 19.85 C ATOM 2308 CD1 PHE B 135 75.219 25.951 18.008 1.00 24.48 C ATOM 2309 CD2 PHE B 135 73.129 24.785 18.116 1.00 21.64 C ATOM 2310 CE1 PHE B 135 75.662 25.067 17.001 1.00 25.85 C ATOM 2311 CE2 PHE B 135 73.557 23.899 17.114 1.00 25.24 C ATOM 2312 CZ PHE B 135 74.828 24.044 16.554 1.00 22.32 C ATOM 2313 N GLU B 136 72.300 27.864 16.563 1.00 15.97 N ATOM 2314 CA GLU B 136 71.417 27.517 15.466 1.00 20.75 C ATOM 2315 C GLU B 136 72.098 26.425 14.664 1.00 19.93 C ATOM 2316 O GLU B 136 73.265 26.551 14.315 1.00 21.62 O ATOM 2317 CB GLU B 136 71.160 28.729 14.578 1.00 16.26 C ATOM 2318 CG GLU B 136 70.483 29.867 15.295 1.00 20.94 C ATOM 2319 CD GLU B 136 70.562 31.177 14.535 1.00 20.37 C ATOM 2320 OE1 GLU B 136 70.873 31.159 13.318 1.00 20.12 O ATOM 2321 OE2 GLU B 136 70.293 32.227 15.161 1.00 24.51 O ATOM 2322 N HIS B 137 71.369 25.357 14.370 1.00 23.34 N ATOM 2323 CA HIS B 137 71.929 24.245 13.605 1.00 22.15 C ATOM 2324 C HIS B 137 72.087 24.658 12.168 1.00 24.06 C ATOM 2325 O HIS B 137 71.448 25.610 11.716 1.00 22.03 O ATOM 2326 CB HIS B 137 71.007 23.033 13.678 1.00 21.11 C ATOM 2327 CG HIS B 137 70.949 22.414 15.034 1.00 20.44 C ATOM 2328 ND1 HIS B 137 71.857 21.467 15.454 1.00 24.14 N ATOM 2329 CD2 HIS B 137 70.153 22.672 16.097 1.00 20.13 C ATOM 2330 CE1 HIS B 137 71.629 21.175 16.723 1.00 22.58 C ATOM 2331 NE2 HIS B 137 70.601 21.893 17.137 1.00 23.11 N ATOM 2332 N LYS B 138 72.988 23.993 11.459 1.00 26.32 N ATOM 2333 CA LYS B 138 73.155 24.316 10.054 1.00 29.15 C ATOM 2334 C LYS B 138 72.022 23.632 9.309 1.00 25.09 C ATOM 2335 O LYS B 138 71.489 22.634 9.786 1.00 23.86 O ATOM 2336 CB LYS B 138 74.516 23.857 9.534 1.00 33.90 C ATOM 2337 CG LYS B 138 75.627 24.777 9.949 1.00 40.39 C ATOM 2338 CD LYS B 138 76.893 24.468 9.203 1.00 51.08 C ATOM 2339 CE LYS B 138 78.013 25.385 9.672 1.00 58.66 C ATOM 2340 NZ LYS B 138 79.329 24.974 9.098 1.00 64.69 N ATOM 2341 N ALA B 139 71.626 24.202 8.177 1.00 24.68 N ATOM 2342 CA ALA B 139 70.544 23.658 7.360 1.00 24.90 C ATOM 2343 C ALA B 139 70.856 22.223 6.978 1.00 22.59 C ATOM 2344 O ALA B 139 69.975 21.367 6.975 1.00 19.88 O ATOM 2345 CB ALA B 139 70.367 24.493 6.114 1.00 18.20 C ATOM 2346 N ASP B 140 72.127 21.966 6.696 1.00 24.32 N ATOM 2347 CA ASP B 140 72.578 20.636 6.303 1.00 27.71 C ATOM 2348 C ASP B 140 72.316 19.572 7.351 1.00 26.94 C ATOM 2349 O ASP B 140 71.822 18.494 7.028 1.00 26.67 O ATOM 2350 CB ASP B 140 74.055 20.673 5.941 1.00 33.90 C ATOM 2351 CG ASP B 140 74.293 21.189 4.520 1.00 47.85 C ATOM 2352 OD1 ASP B 140 73.315 21.543 3.808 1.00 44.13 O ATOM 2353 OD2 ASP B 140 75.476 21.228 4.107 1.00 59.51 O ATOM 2354 N SER B 141 72.659 19.877 8.602 1.00 25.21 N ATOM 2355 CA SER B 141 72.430 18.963 9.717 1.00 22.97 C ATOM 2356 C SER B 141 70.929 18.771 9.863 1.00 21.42 C ATOM 2357 O SER B 141 70.473 17.665 10.090 1.00 20.40 O ATOM 2358 CB SER B 141 72.981 19.550 11.004 1.00 22.20 C ATOM 2359 OG SER B 141 74.332 19.918 10.819 1.00 33.87 O ATOM 2360 N LEU B 142 70.154 19.841 9.676 1.00 22.20 N ATOM 2361 CA LEU B 142 68.702 19.724 9.792 1.00 18.21 C ATOM 2362 C LEU B 142 68.130 18.832 8.695 1.00 20.79 C ATOM 2363 O LEU B 142 67.315 17.949 8.973 1.00 17.63 O ATOM 2364 CB LEU B 142 68.037 21.097 9.751 1.00 20.46 C ATOM 2365 CG LEU B 142 68.343 21.993 10.946 1.00 19.23 C ATOM 2366 CD1 LEU B 142 67.807 23.378 10.700 1.00 15.59 C ATOM 2367 CD2 LEU B 142 67.735 21.363 12.194 1.00 14.48 C ATOM 2368 N ILE B 143 68.563 19.045 7.454 1.00 21.98 N ATOM 2369 CA ILE B 143 68.086 18.237 6.336 1.00 23.85 C ATOM 2370 C ILE B 143 68.480 16.772 6.511 1.00 23.15 C ATOM 2371 O ILE B 143 67.689 15.882 6.217 1.00 22.96 O ATOM 2372 CB ILE B 143 68.553 18.811 4.980 1.00 28.67 C ATOM 2373 CG1 ILE B 143 67.663 19.996 4.609 1.00 24.46 C ATOM 2374 CG2 ILE B 143 68.529 17.740 3.883 1.00 23.57 C ATOM 2375 CD1 ILE B 143 68.333 20.941 3.675 1.00 29.33 C ATOM 2376 N ALA B 144 69.672 16.523 7.041 1.00 24.27 N ATOM 2377 CA ALA B 144 70.132 15.152 7.294 1.00 21.73 C ATOM 2378 C ALA B 144 69.209 14.474 8.315 1.00 23.07 C ATOM 2379 O ALA B 144 68.774 13.328 8.126 1.00 19.77 O ATOM 2380 CB ALA B 144 71.588 15.166 7.816 1.00 19.61 C ATOM 2381 N LYS B 145 68.893 15.196 9.391 1.00 24.13 N ATOM 2382 CA LYS B 145 68.021 14.680 10.437 1.00 23.51 C ATOM 2383 C LYS B 145 66.625 14.434 9.886 1.00 23.55 C ATOM 2384 O LYS B 145 65.956 13.466 10.260 1.00 22.18 O ATOM 2385 CB LYS B 145 67.956 15.664 11.605 1.00 26.58 C ATOM 2386 CG LYS B 145 67.278 15.110 12.838 1.00 35.72 C ATOM 2387 CD LYS B 145 68.001 13.859 13.329 1.00 45.51 C ATOM 2388 CE LYS B 145 69.512 14.105 13.411 1.00 49.30 C ATOM 2389 NZ LYS B 145 70.299 12.874 13.703 1.00 58.31 N ATOM 2390 N PHE B 146 66.174 15.332 9.013 1.00 25.41 N ATOM 2391 CA PHE B 146 64.862 15.202 8.395 1.00 22.55 C ATOM 2392 C PHE B 146 64.828 13.915 7.556 1.00 25.41 C ATOM 2393 O PHE B 146 63.841 13.175 7.587 1.00 22.75 O ATOM 2394 CB PHE B 146 64.568 16.416 7.509 1.00 22.56 C ATOM 2395 CG PHE B 146 63.264 16.318 6.754 1.00 20.31 C ATOM 2396 CD1 PHE B 146 62.063 16.617 7.379 1.00 16.55 C ATOM 2397 CD2 PHE B 146 63.247 15.925 5.405 1.00 19.91 C ATOM 2398 CE1 PHE B 146 60.845 16.532 6.674 1.00 17.43 C ATOM 2399 CE2 PHE B 146 62.058 15.832 4.691 1.00 13.66 C ATOM 2400 CZ PHE B 146 60.845 16.137 5.322 1.00 18.50 C ATOM 2401 N LYS B 147 65.903 13.649 6.812 1.00 23.94 N ATOM 2402 CA LYS B 147 65.949 12.454 5.985 1.00 26.21 C ATOM 2403 C LYS B 147 66.012 11.187 6.814 1.00 27.45 C ATOM 2404 O LYS B 147 65.372 10.201 6.458 1.00 24.21 O ATOM 2405 CB LYS B 147 67.100 12.493 4.989 1.00 30.22 C ATOM 2406 CG LYS B 147 66.793 13.296 3.753 1.00 33.80 C ATOM 2407 CD LYS B 147 67.944 13.219 2.766 1.00 40.03 C ATOM 2408 CE LYS B 147 69.203 13.774 3.397 1.00 51.17 C ATOM 2409 NZ LYS B 147 70.398 13.704 2.505 1.00 60.21 N ATOM 2410 N GLU B 148 66.742 11.193 7.931 1.00 27.15 N ATOM 2411 CA GLU B 148 66.780 9.974 8.717 1.00 27.41 C ATOM 2412 C GLU B 148 65.467 9.699 9.436 1.00 28.26 C ATOM 2413 O GLU B 148 65.168 8.562 9.799 1.00 26.48 O ATOM 2414 CB GLU B 148 68.010 9.868 9.625 1.00 31.34 C ATOM 2415 CG GLU B 148 68.148 10.830 10.749 1.00 44.69 C ATOM 2416 CD GLU B 148 69.339 10.469 11.616 1.00 48.30 C ATOM 2417 OE1 GLU B 148 70.485 10.730 11.192 1.00 53.00 O ATOM 2418 OE2 GLU B 148 69.128 9.887 12.703 1.00 53.37 O ATOM 2419 N ALA B 149 64.629 10.721 9.548 1.00 26.56 N ATOM 2420 CA ALA B 149 63.326 10.545 10.176 1.00 22.00 C ATOM 2421 C ALA B 149 62.360 9.987 9.126 1.00 21.41 C ATOM 2422 O ALA B 149 61.173 9.810 9.381 1.00 21.30 O ATOM 2423 CB ALA B 149 62.809 11.880 10.726 1.00 25.54 C ATOM 2424 N GLY B 150 62.866 9.747 7.924 1.00 19.58 N ATOM 2425 CA GLY B 150 62.034 9.206 6.867 1.00 19.99 C ATOM 2426 C GLY B 150 61.481 10.223 5.876 1.00 24.30 C ATOM 2427 O GLY B 150 60.668 9.877 5.021 1.00 24.66 O ATOM 2428 N GLY B 151 61.872 11.487 5.999 1.00 22.62 N ATOM 2429 CA GLY B 151 61.370 12.485 5.081 1.00 24.29 C ATOM 2430 C GLY B 151 62.136 12.475 3.772 1.00 27.85 C ATOM 2431 O GLY B 151 63.319 12.091 3.725 1.00 32.67 O ATOM 2432 N THR B 152 61.472 12.888 2.701 1.00 23.86 N ATOM 2433 CA THR B 152 62.109 12.944 1.391 1.00 27.73 C ATOM 2434 C THR B 152 62.311 14.410 0.993 1.00 26.87 C ATOM 2435 O THR B 152 61.413 15.236 1.143 1.00 28.29 O ATOM 2436 CB THR B 152 61.279 12.171 0.341 1.00 28.57 C ATOM 2437 OG1 THR B 152 59.933 12.664 0.326 1.00 35.06 O ATOM 2438 CG2 THR B 152 61.244 10.675 0.695 1.00 33.53 C ATOM 2439 N VAL B 153 63.527 14.744 0.592 1.00 29.92 N ATOM 2440 CA VAL B 153 63.871 16.105 0.196 1.00 34.69 C ATOM 2441 C VAL B 153 63.865 16.164 -1.320 1.00 39.39 C ATOM 2442 O VAL B 153 64.112 15.149 -1.963 1.00 45.95 O ATOM 2443 CB VAL B 153 65.284 16.471 0.703 1.00 34.87 C ATOM 2444 CG1 VAL B 153 65.649 17.890 0.294 1.00 35.50 C ATOM 2445 CG2 VAL B 153 65.347 16.332 2.230 1.00 32.13 C ATOM 2446 N ARG B 154 63.542 17.326 -1.883 1.00 43.57 N ATOM 2447 CA ARG B 154 63.520 17.516 -3.335 1.00 48.65 C ATOM 2448 C ARG B 154 64.879 18.057 -3.817 1.00 51.35 C ATOM 2449 O ARG B 154 65.312 19.100 -3.275 1.00 53.97 O ATOM 2450 CB ARG B 154 62.394 18.470 -3.748 1.00 46.78 C ATOM 2451 CG ARG B 154 62.357 18.724 -5.249 1.00 56.73 C ATOM 2452 CD ARG B 154 61.054 19.336 -5.699 1.00 58.10 C ATOM 2453 NE ARG B 154 61.128 20.786 -5.801 1.00 63.86 N ATOM 2454 CZ ARG B 154 60.069 21.576 -5.957 1.00 68.58 C ATOM 2455 NH1 ARG B 154 58.840 21.070 -6.029 1.00 70.71 N ATOM 2456 NH2 ARG B 154 60.236 22.886 -6.030 1.00 73.14 N TER 2457 ARG B 154 ATOM 2458 N MET C 1 72.066 41.624 11.464 1.00 58.47 N ATOM 2459 CA MET C 1 70.627 41.720 11.833 1.00 58.40 C ATOM 2460 C MET C 1 70.562 42.074 13.310 1.00 53.58 C ATOM 2461 O MET C 1 71.514 41.788 14.058 1.00 56.02 O ATOM 2462 CB MET C 1 69.921 40.372 11.630 1.00 65.35 C ATOM 2463 CG MET C 1 69.894 39.862 10.193 1.00 73.17 C ATOM 2464 SD MET C 1 68.766 40.761 9.085 1.00 82.32 S ATOM 2465 CE MET C 1 68.673 39.609 7.656 1.00 77.75 C ATOM 2466 N VAL C 2 69.483 42.745 13.718 1.00 43.90 N ATOM 2467 CA VAL C 2 69.299 43.078 15.128 1.00 30.29 C ATOM 2468 C VAL C 2 68.832 41.769 15.754 1.00 26.27 C ATOM 2469 O VAL C 2 68.017 41.036 15.181 1.00 24.28 O ATOM 2470 CB VAL C 2 68.243 44.161 15.344 1.00 21.23 C ATOM 2471 CG1 VAL C 2 68.069 44.412 16.815 1.00 10.52 C ATOM 2472 CG2 VAL C 2 68.660 45.432 14.655 1.00 23.96 C ATOM 2473 N GLU C 3 69.395 41.453 16.901 1.00 21.09 N ATOM 2474 CA GLU C 3 69.074 40.222 17.583 1.00 19.92 C ATOM 2475 C GLU C 3 67.723 40.283 18.266 1.00 18.58 C ATOM 2476 O GLU C 3 67.310 41.360 18.702 1.00 18.62 O ATOM 2477 CB GLU C 3 70.172 39.978 18.597 1.00 16.85 C ATOM 2478 CG GLU C 3 70.130 38.659 19.255 1.00 26.68 C ATOM 2479 CD GLU C 3 71.362 38.426 20.089 1.00 25.57 C ATOM 2480 OE1 GLU C 3 72.472 38.366 19.501 1.00 21.22 O ATOM 2481 OE2 GLU C 3 71.203 38.318 21.324 1.00 26.89 O ATOM 2482 N ILE C 4 66.987 39.172 18.293 1.00 18.82 N ATOM 2483 CA ILE C 4 65.720 39.183 19.004 1.00 20.66 C ATOM 2484 C ILE C 4 65.955 38.580 20.388 1.00 19.50 C ATOM 2485 O ILE C 4 66.745 37.650 20.534 1.00 22.00 O ATOM 2486 CB ILE C 4 64.614 38.340 18.306 1.00 25.80 C ATOM 2487 CG1 ILE C 4 64.406 38.826 16.870 1.00 34.39 C ATOM 2488 CG2 ILE C 4 63.293 38.475 19.082 1.00 27.17 C ATOM 2489 CD1 ILE C 4 63.248 38.163 16.124 1.00 38.28 C ATOM 2490 N ASN C 5 65.360 39.179 21.410 1.00 17.91 N ATOM 2491 CA ASN C 5 65.416 38.645 22.768 1.00 15.98 C ATOM 2492 C ASN C 5 64.016 38.826 23.334 1.00 16.11 C ATOM 2493 O ASN C 5 63.147 39.396 22.663 1.00 18.68 O ATOM 2494 CB ASN C 5 66.507 39.280 23.653 1.00 13.16 C ATOM 2495 CG ASN C 5 66.275 40.750 23.949 1.00 16.59 C ATOM 2496 OD1 ASN C 5 65.151 41.199 24.221 1.00 16.31 O ATOM 2497 ND2 ASN C 5 67.368 41.508 23.955 1.00 17.27 N ATOM 2498 N ASN C 6 63.780 38.345 24.544 1.00 16.61 N ATOM 2499 CA ASN C 6 62.453 38.439 25.159 1.00 20.08 C ATOM 2500 C ASN C 6 61.879 39.866 25.274 1.00 18.08 C ATOM 2501 O ASN C 6 60.689 40.084 25.052 1.00 19.67 O ATOM 2502 CB ASN C 6 62.469 37.764 26.540 1.00 18.41 C ATOM 2503 CG ASN C 6 61.135 37.876 27.268 1.00 20.77 C ATOM 2504 OD1 ASN C 6 60.169 37.216 26.906 1.00 28.58 O ATOM 2505 ND2 ASN C 6 61.083 38.707 28.303 1.00 21.34 N ATOM 2506 N GLN C 7 62.723 40.834 25.606 1.00 16.49 N ATOM 2507 CA GLN C 7 62.261 42.211 25.741 1.00 16.02 C ATOM 2508 C GLN C 7 61.851 42.773 24.381 1.00 13.43 C ATOM 2509 O GLN C 7 60.777 43.360 24.246 1.00 11.32 O ATOM 2510 CB GLN C 7 63.353 43.084 26.374 1.00 20.61 C ATOM 2511 CG GLN C 7 63.622 42.784 27.843 1.00 14.89 C ATOM 2512 CD GLN C 7 62.462 43.189 28.739 1.00 15.07 C ATOM 2513 OE1 GLN C 7 61.588 42.389 29.042 1.00 17.30 O ATOM 2514 NE2 GLN C 7 62.457 44.434 29.171 1.00 13.64 N ATOM 2515 N ARG C 8 62.683 42.532 23.370 1.00 13.40 N ATOM 2516 CA ARG C 8 62.417 43.008 22.013 1.00 11.83 C ATOM 2517 C ARG C 8 61.200 42.357 21.388 1.00 13.93 C ATOM 2518 O ARG C 8 60.406 43.028 20.717 1.00 12.02 O ATOM 2519 CB ARG C 8 63.642 42.785 21.153 1.00 8.20 C ATOM 2520 CG ARG C 8 64.789 43.605 21.672 1.00 6.00 C ATOM 2521 CD ARG C 8 66.047 43.358 20.901 1.00 9.84 C ATOM 2522 NE ARG C 8 67.176 43.921 21.615 1.00 8.46 N ATOM 2523 CZ ARG C 8 68.420 43.937 21.164 1.00 12.70 C ATOM 2524 NH1 ARG C 8 68.719 43.416 19.972 1.00 8.62 N ATOM 2525 NH2 ARG C 8 69.360 44.491 21.916 1.00 7.56 N ATOM 2526 N LYS C 9 61.027 41.059 21.639 1.00 13.15 N ATOM 2527 CA LYS C 9 59.888 40.342 21.102 1.00 14.36 C ATOM 2528 C LYS C 9 58.611 40.911 21.736 1.00 15.54 C ATOM 2529 O LYS C 9 57.624 41.198 21.047 1.00 18.59 O ATOM 2530 CB LYS C 9 60.033 38.837 21.362 1.00 15.86 C ATOM 2531 CG LYS C 9 59.065 37.967 20.569 1.00 14.37 C ATOM 2532 CD LYS C 9 59.230 36.505 20.970 1.00 24.98 C ATOM 2533 CE LYS C 9 58.531 35.540 19.997 1.00 21.28 C ATOM 2534 NZ LYS C 9 57.109 35.868 19.888 1.00 17.64 N ATOM 2535 N ALA C 10 58.650 41.136 23.043 1.00 15.29 N ATOM 2536 CA ALA C 10 57.497 41.687 23.734 1.00 14.82 C ATOM 2537 C ALA C 10 57.173 43.073 23.164 1.00 11.44 C ATOM 2538 O ALA C 10 56.006 43.445 23.053 1.00 14.28 O ATOM 2539 CB ALA C 10 57.769 41.755 25.229 1.00 10.88 C ATOM 2540 N PHE C 11 58.201 43.827 22.780 1.00 12.14 N ATOM 2541 CA PHE C 11 57.978 45.154 22.206 1.00 16.35 C ATOM 2542 C PHE C 11 57.281 45.048 20.841 1.00 13.28 C ATOM 2543 O PHE C 11 56.332 45.785 20.562 1.00 12.08 O ATOM 2544 CB PHE C 11 59.282 45.946 22.087 1.00 14.49 C ATOM 2545 CG PHE C 11 59.067 47.427 21.878 1.00 17.49 C ATOM 2546 CD1 PHE C 11 58.831 48.266 22.966 1.00 17.16 C ATOM 2547 CD2 PHE C 11 59.110 47.987 20.600 1.00 17.94 C ATOM 2548 CE1 PHE C 11 58.643 49.652 22.793 1.00 17.81 C ATOM 2549 CE2 PHE C 11 58.924 49.380 20.410 1.00 18.20 C ATOM 2550 CZ PHE C 11 58.691 50.207 21.511 1.00 15.79 C ATOM 2551 N LEU C 12 57.731 44.108 20.010 1.00 14.06 N ATOM 2552 CA LEU C 12 57.124 43.886 18.705 1.00 10.11 C ATOM 2553 C LEU C 12 55.654 43.448 18.846 1.00 11.34 C ATOM 2554 O LEU C 12 54.802 43.851 18.056 1.00 14.34 O ATOM 2555 CB LEU C 12 57.928 42.858 17.917 1.00 8.59 C ATOM 2556 CG LEU C 12 59.312 43.310 17.441 1.00 12.51 C ATOM 2557 CD1 LEU C 12 59.959 42.198 16.676 1.00 10.23 C ATOM 2558 CD2 LEU C 12 59.199 44.545 16.549 1.00 5.86 C ATOM 2559 N ASP C 13 55.348 42.638 19.855 1.00 10.53 N ATOM 2560 CA ASP C 13 53.965 42.203 20.068 1.00 12.53 C ATOM 2561 C ASP C 13 53.092 43.366 20.506 1.00 13.95 C ATOM 2562 O ASP C 13 51.956 43.474 20.048 1.00 14.07 O ATOM 2563 CB ASP C 13 53.887 41.089 21.102 1.00 13.81 C ATOM 2564 CG ASP C 13 54.481 39.785 20.595 1.00 18.71 C ATOM 2565 OD1 ASP C 13 54.721 39.657 19.365 1.00 17.37 O ATOM 2566 OD2 ASP C 13 54.714 38.890 21.434 1.00 23.23 O ATOM 2567 N MET C 14 53.614 44.204 21.411 1.00 10.99 N ATOM 2568 CA MET C 14 52.923 45.395 21.892 1.00 11.43 C ATOM 2569 C MET C 14 52.623 46.297 20.695 1.00 10.40 C ATOM 2570 O MET C 14 51.515 46.790 20.525 1.00 15.08 O ATOM 2571 CB MET C 14 53.833 46.159 22.857 1.00 17.39 C ATOM 2572 CG MET C 14 53.254 47.482 23.297 1.00 16.11 C ATOM 2573 SD MET C 14 54.518 48.557 23.913 1.00 23.79 S ATOM 2574 CE MET C 14 55.243 49.090 22.470 1.00 12.10 C ATOM 2575 N LEU C 15 53.623 46.461 19.849 1.00 7.94 N ATOM 2576 CA LEU C 15 53.527 47.261 18.652 1.00 9.76 C ATOM 2577 C LEU C 15 52.466 46.724 17.679 1.00 10.15 C ATOM 2578 O LEU C 15 51.659 47.508 17.181 1.00 12.53 O ATOM 2579 CB LEU C 15 54.910 47.310 18.018 1.00 12.53 C ATOM 2580 CG LEU C 15 55.154 48.267 16.877 1.00 18.83 C ATOM 2581 CD1 LEU C 15 54.756 49.672 17.301 1.00 18.06 C ATOM 2582 CD2 LEU C 15 56.626 48.191 16.526 1.00 19.17 C ATOM 2583 N ALA C 16 52.459 45.407 17.414 1.00 13.05 N ATOM 2584 CA ALA C 16 51.465 44.780 16.515 1.00 8.16 C ATOM 2585 C ALA C 16 50.058 45.004 17.068 1.00 9.53 C ATOM 2586 O ALA C 16 49.105 45.217 16.323 1.00 12.74 O ATOM 2587 CB ALA C 16 51.729 43.310 16.376 1.00 5.22 C HETATM 2588 N TRN C 17 49.942 44.969 18.388 1.00 10.49 N HETATM 2589 CA TRN C 17 48.679 45.200 19.043 1.00 11.86 C HETATM 2590 CB TRN C 17 48.786 44.849 20.531 1.00 11.60 C HETATM 2591 CG TRN C 17 47.520 45.178 21.278 1.00 22.83 C HETATM 2592 CD1 TRN C 17 46.378 44.420 21.361 1.00 21.67 C HETATM 2593 CD2 TRN C 17 47.245 46.387 21.983 1.00 23.19 C HETATM 2594 NE1 TRN C 17 45.412 45.103 22.068 1.00 23.83 N HETATM 2595 CE2 TRN C 17 45.925 46.309 22.459 1.00 25.06 C HETATM 2596 CE3 TRN C 17 47.986 47.536 22.266 1.00 30.56 C HETATM 2597 NZ2 TRN C 17 45.272 47.244 23.180 1.00 32.23 N HETATM 2598 CH2 TRN C 17 46.023 48.350 23.437 1.00 31.19 C HETATM 2599 CZ3 TRN C 17 47.356 48.528 23.004 1.00 31.05 C HETATM 2600 C TRN C 17 48.281 46.674 18.854 1.00 15.99 C HETATM 2601 O TRN C 17 47.172 46.984 18.397 1.00 16.68 O ATOM 2602 N SER C 18 49.206 47.571 19.179 1.00 12.13 N ATOM 2603 CA SER C 18 48.989 49.005 19.051 1.00 14.67 C ATOM 2604 C SER C 18 48.574 49.407 17.635 1.00 16.86 C ATOM 2605 O SER C 18 47.666 50.207 17.453 1.00 20.63 O ATOM 2606 CB SER C 18 50.268 49.761 19.422 1.00 13.90 C ATOM 2607 OG SER C 18 50.001 51.145 19.569 1.00 15.02 O ATOM 2608 N GLU C 19 49.266 48.872 16.634 1.00 18.45 N ATOM 2609 CA GLU C 19 48.965 49.185 15.238 1.00 15.37 C ATOM 2610 C GLU C 19 47.686 48.528 14.715 1.00 17.34 C ATOM 2611 O GLU C 19 47.267 48.804 13.596 1.00 17.65 O ATOM 2612 CB GLU C 19 50.143 48.814 14.337 1.00 11.42 C ATOM 2613 CG GLU C 19 51.387 49.691 14.499 1.00 11.30 C ATOM 2614 CD GLU C 19 51.198 51.101 13.950 1.00 17.58 C ATOM 2615 OE1 GLU C 19 50.983 51.261 12.738 1.00 16.45 O ATOM 2616 OE2 GLU C 19 51.274 52.064 14.733 1.00 21.55 O ATOM 2617 N GLY C 20 47.091 47.634 15.499 1.00 15.87 N ATOM 2618 CA GLY C 20 45.861 47.000 15.058 1.00 16.17 C ATOM 2619 C GLY C 20 45.976 45.849 14.073 1.00 17.30 C ATOM 2620 O GLY C 20 44.975 45.469 13.474 1.00 16.87 O ATOM 2621 N THR C 21 47.174 45.295 13.893 1.00 16.04 N ATOM 2622 CA THR C 21 47.351 44.166 12.986 1.00 16.61 C ATOM 2623 C THR C 21 47.175 42.836 13.728 1.00 18.54 C ATOM 2624 O THR C 21 46.665 41.863 13.160 1.00 18.76 O ATOM 2625 CB THR C 21 48.738 44.169 12.322 1.00 11.59 C ATOM 2626 OG1 THR C 21 49.744 44.082 13.333 1.00 13.17 O ATOM 2627 CG2 THR C 21 48.935 45.435 11.532 1.00 6.91 C ATOM 2628 N ASP C 22 47.579 42.805 14.996 1.00 16.46 N ATOM 2629 CA ASP C 22 47.484 41.597 15.812 1.00 17.00 C ATOM 2630 C ASP C 22 46.876 41.967 17.153 1.00 18.47 C ATOM 2631 O ASP C 22 47.570 42.071 18.156 1.00 19.67 O ATOM 2632 CB ASP C 22 48.887 41.002 16.017 1.00 16.51 C ATOM 2633 CG ASP C 22 48.858 39.594 16.613 1.00 19.73 C ATOM 2634 OD1 ASP C 22 47.766 38.998 16.733 1.00 25.70 O ATOM 2635 OD2 ASP C 22 49.937 39.064 16.953 1.00 20.88 O ATOM 2636 N ASN C 23 45.570 42.151 17.180 1.00 22.12 N ATOM 2637 CA ASN C 23 44.916 42.550 18.410 1.00 21.31 C ATOM 2638 C ASN C 23 43.691 41.704 18.709 1.00 25.45 C ATOM 2639 O ASN C 23 42.825 42.122 19.468 1.00 28.64 O ATOM 2640 CB ASN C 23 44.522 44.019 18.303 1.00 19.32 C ATOM 2641 CG ASN C 23 43.526 44.282 17.170 1.00 18.84 C ATOM 2642 OD1 ASN C 23 42.991 43.359 16.552 1.00 20.83 O ATOM 2643 ND2 ASN C 23 43.276 45.544 16.899 1.00 21.14 N ATOM 2644 N GLY C 24 43.601 40.528 18.091 1.00 27.87 N ATOM 2645 CA GLY C 24 42.460 39.663 18.321 1.00 27.38 C ATOM 2646 C GLY C 24 41.120 40.153 17.788 1.00 31.09 C ATOM 2647 O GLY C 24 40.112 39.528 18.064 1.00 34.53 O ATOM 2648 N ARG C 25 41.086 41.281 17.080 1.00 33.78 N ATOM 2649 CA ARG C 25 39.845 41.802 16.496 1.00 32.33 C ATOM 2650 C ARG C 25 40.032 41.738 14.985 1.00 31.39 C ATOM 2651 O ARG C 25 39.252 41.124 14.263 1.00 30.94 O ATOM 2652 CB ARG C 25 39.597 43.274 16.868 1.00 42.07 C ATOM 2653 CG ARG C 25 39.218 43.586 18.313 1.00 56.00 C ATOM 2654 CD ARG C 25 39.139 45.116 18.490 1.00 70.37 C ATOM 2655 NE ARG C 25 38.601 45.551 19.788 1.00 85.86 N ATOM 2656 CZ ARG C 25 37.684 46.516 19.952 1.00 91.88 C ATOM 2657 NH1 ARG C 25 37.178 47.167 18.903 1.00 93.06 N ATOM 2658 NH2 ARG C 25 37.279 46.850 21.177 1.00 91.93 N ATOM 2659 N GLN C 26 41.085 42.388 14.506 1.00 27.75 N ATOM 2660 CA GLN C 26 41.387 42.424 13.086 1.00 24.43 C ATOM 2661 C GLN C 26 41.596 41.005 12.568 1.00 25.06 C ATOM 2662 O GLN C 26 42.287 40.195 13.193 1.00 22.80 O ATOM 2663 CB GLN C 26 42.637 43.277 12.867 1.00 25.17 C ATOM 2664 CG GLN C 26 43.324 43.130 11.514 1.00 23.45 C ATOM 2665 CD GLN C 26 42.469 43.611 10.342 1.00 27.90 C ATOM 2666 OE1 GLN C 26 41.810 44.659 10.407 1.00 29.04 O ATOM 2667 NE2 GLN C 26 42.477 42.838 9.263 1.00 21.66 N ATOM 2668 N LYS C 27 40.982 40.695 11.440 1.00 24.47 N ATOM 2669 CA LYS C 27 41.125 39.375 10.858 1.00 29.93 C ATOM 2670 C LYS C 27 42.567 39.176 10.362 1.00 27.23 C ATOM 2671 O LYS C 27 43.197 40.104 9.848 1.00 28.43 O ATOM 2672 CB LYS C 27 40.133 39.183 9.696 1.00 36.92 C ATOM 2673 CG LYS C 27 40.086 37.749 9.177 1.00 52.51 C ATOM 2674 CD LYS C 27 39.064 37.547 8.067 1.00 65.90 C ATOM 2675 CE LYS C 27 39.095 36.095 7.533 1.00 71.62 C ATOM 2676 NZ LYS C 27 38.153 35.891 6.370 1.00 76.70 N ATOM 2677 N THR C 28 43.079 37.959 10.517 1.00 23.77 N ATOM 2678 CA THR C 28 44.423 37.621 10.062 1.00 20.80 C ATOM 2679 C THR C 28 44.609 36.111 10.059 1.00 19.22 C ATOM 2680 O THR C 28 43.983 35.411 10.835 1.00 21.97 O ATOM 2681 CB THR C 28 45.521 38.280 10.964 1.00 20.93 C ATOM 2682 OG1 THR C 28 46.816 37.897 10.497 1.00 17.35 O ATOM 2683 CG2 THR C 28 45.385 37.871 12.432 1.00 18.39 C ATOM 2684 N ARG C 29 45.427 35.606 9.151 1.00 20.32 N ATOM 2685 CA ARG C 29 45.714 34.175 9.099 1.00 20.92 C ATOM 2686 C ARG C 29 47.111 33.947 9.652 1.00 21.03 C ATOM 2687 O ARG C 29 47.567 32.810 9.736 1.00 19.68 O ATOM 2688 CB ARG C 29 45.744 33.674 7.664 1.00 17.49 C ATOM 2689 CG ARG C 29 44.454 33.812 6.938 1.00 26.37 C ATOM 2690 CD ARG C 29 44.588 33.220 5.546 1.00 31.82 C ATOM 2691 NE ARG C 29 43.385 33.493 4.768 1.00 39.92 N ATOM 2692 CZ ARG C 29 43.302 34.413 3.810 1.00 41.81 C ATOM 2693 NH1 ARG C 29 44.356 35.151 3.476 1.00 41.60 N ATOM 2694 NH2 ARG C 29 42.130 34.660 3.246 1.00 48.18 N ATOM 2695 N ASN C 30 47.795 35.026 10.029 1.00 20.22 N ATOM 2696 CA ASN C 30 49.175 34.886 10.481 1.00 15.66 C ATOM 2697 C ASN C 30 49.671 36.012 11.383 1.00 16.45 C ATOM 2698 O ASN C 30 50.592 36.743 11.035 1.00 16.32 O ATOM 2699 CB ASN C 30 50.063 34.744 9.240 1.00 16.26 C ATOM 2700 CG ASN C 30 51.515 34.439 9.568 1.00 22.78 C ATOM 2701 OD1 ASN C 30 52.391 34.649 8.728 1.00 26.21 O ATOM 2702 ND2 ASN C 30 51.779 33.922 10.757 1.00 14.04 N ATOM 2703 N HIS C 31 48.983 36.195 12.508 1.00 18.21 N ATOM 2704 CA HIS C 31 49.370 37.174 13.522 1.00 20.97 C ATOM 2705 C HIS C 31 49.625 38.597 13.052 1.00 19.91 C ATOM 2706 O HIS C 31 50.518 39.264 13.578 1.00 17.27 O ATOM 2707 CB HIS C 31 50.599 36.655 14.290 1.00 24.02 C ATOM 2708 CG HIS C 31 50.425 35.263 14.815 1.00 25.68 C ATOM 2709 ND1 HIS C 31 49.697 34.987 15.952 1.00 24.75 N ATOM 2710 CD2 HIS C 31 50.791 34.065 14.297 1.00 22.75 C ATOM 2711 CE1 HIS C 31 49.613 33.678 16.109 1.00 28.05 C ATOM 2712 NE2 HIS C 31 50.267 33.097 15.118 1.00 25.46 N ATOM 2713 N GLY C 32 48.847 39.052 12.075 1.00 14.69 N ATOM 2714 CA GLY C 32 48.990 40.404 11.575 1.00 8.43 C ATOM 2715 C GLY C 32 50.029 40.586 10.495 1.00 11.99 C ATOM 2716 O GLY C 32 50.075 41.644 9.854 1.00 13.28 O ATOM 2717 N TYR C 33 50.841 39.561 10.243 1.00 9.42 N ATOM 2718 CA TYR C 33 51.884 39.657 9.205 1.00 12.71 C ATOM 2719 C TYR C 33 51.359 39.790 7.775 1.00 12.88 C ATOM 2720 O TYR C 33 52.095 40.138 6.842 1.00 16.31 O ATOM 2721 CB TYR C 33 52.818 38.457 9.271 1.00 9.49 C ATOM 2722 CG TYR C 33 53.768 38.464 10.448 1.00 16.65 C ATOM 2723 CD1 TYR C 33 54.825 39.380 10.517 1.00 16.44 C ATOM 2724 CD2 TYR C 33 53.650 37.512 11.465 1.00 14.01 C ATOM 2725 CE1 TYR C 33 55.740 39.341 11.562 1.00 16.45 C ATOM 2726 CE2 TYR C 33 54.562 37.465 12.513 1.00 15.03 C ATOM 2727 CZ TYR C 33 55.604 38.379 12.555 1.00 14.46 C ATOM 2728 OH TYR C 33 56.525 38.304 13.574 1.00 10.66 O ATOM 2729 N ASP C 34 50.072 39.551 7.616 1.00 13.18 N ATOM 2730 CA ASP C 34 49.428 39.599 6.305 1.00 14.09 C ATOM 2731 C ASP C 34 48.431 40.735 6.181 1.00 15.28 C ATOM 2732 O ASP C 34 47.608 40.733 5.269 1.00 20.30 O ATOM 2733 CB ASP C 34 48.702 38.265 6.074 1.00 11.21 C ATOM 2734 CG ASP C 34 47.691 37.933 7.190 1.00 18.30 C ATOM 2735 OD1 ASP C 34 47.700 38.592 8.250 1.00 16.61 O ATOM 2736 OD2 ASP C 34 46.872 37.010 7.012 1.00 18.43 O ATOM 2737 N VAL C 35 48.484 41.697 7.105 1.00 16.72 N ATOM 2738 CA VAL C 35 47.521 42.797 7.104 1.00 16.01 C ATOM 2739 C VAL C 35 47.934 44.030 6.290 1.00 19.57 C ATOM 2740 O VAL C 35 49.080 44.500 6.387 1.00 19.35 O ATOM 2741 CB VAL C 35 47.144 43.202 8.565 1.00 14.15 C ATOM 2742 CG1 VAL C 35 46.128 44.340 8.583 1.00 9.92 C ATOM 2743 CG2 VAL C 35 46.547 42.010 9.276 1.00 11.17 C ATOM 2744 N ILE C 36 47.023 44.492 5.429 1.00 16.70 N ATOM 2745 CA ILE C 36 47.258 45.683 4.618 1.00 17.05 C ATOM 2746 C ILE C 36 46.463 46.790 5.312 1.00 16.05 C ATOM 2747 O ILE C 36 45.431 46.527 5.920 1.00 12.63 O ATOM 2748 CB ILE C 36 46.727 45.523 3.171 1.00 17.16 C ATOM 2749 CG1 ILE C 36 47.466 44.404 2.438 1.00 11.33 C ATOM 2750 CG2 ILE C 36 46.892 46.842 2.396 1.00 21.79 C ATOM 2751 CD1 ILE C 36 46.808 44.045 1.128 1.00 10.87 C ATOM 2752 N VAL C 37 46.977 48.013 5.285 1.00 19.13 N ATOM 2753 CA VAL C 37 46.282 49.151 5.882 1.00 17.94 C ATOM 2754 C VAL C 37 44.832 49.141 5.375 1.00 22.27 C ATOM 2755 O VAL C 37 44.569 48.928 4.176 1.00 25.98 O ATOM 2756 CB VAL C 37 46.981 50.488 5.488 1.00 19.05 C ATOM 2757 CG1 VAL C 37 47.001 50.677 3.965 1.00 9.67 C ATOM 2758 CG2 VAL C 37 46.315 51.641 6.169 1.00 16.73 C ATOM 2759 N GLY C 38 43.888 49.302 6.291 1.00 22.64 N ATOM 2760 CA GLY C 38 42.495 49.283 5.894 1.00 23.06 C ATOM 2761 C GLY C 38 41.825 47.978 6.295 1.00 27.17 C ATOM 2762 O GLY C 38 40.601 47.935 6.442 1.00 29.04 O ATOM 2763 N GLY C 39 42.601 46.901 6.439 1.00 26.06 N ATOM 2764 CA GLY C 39 42.020 45.637 6.868 1.00 19.19 C ATOM 2765 C GLY C 39 42.022 44.456 5.910 1.00 21.54 C ATOM 2766 O GLY C 39 41.610 43.359 6.275 1.00 25.62 O ATOM 2767 N GLU C 40 42.461 44.651 4.681 1.00 22.12 N ATOM 2768 CA GLU C 40 42.498 43.555 3.731 1.00 25.39 C ATOM 2769 C GLU C 40 43.739 42.691 4.005 1.00 21.61 C ATOM 2770 O GLU C 40 44.688 43.160 4.606 1.00 23.74 O ATOM 2771 CB GLU C 40 42.546 44.137 2.326 1.00 32.04 C ATOM 2772 CG GLU C 40 42.443 43.121 1.205 1.00 49.97 C ATOM 2773 CD GLU C 40 42.820 43.726 -0.133 1.00 61.00 C ATOM 2774 OE1 GLU C 40 42.553 44.944 -0.329 1.00 64.44 O ATOM 2775 OE2 GLU C 40 43.399 42.987 -0.968 1.00 64.65 O ATOM 2776 N LEU C 41 43.740 41.446 3.538 1.00 21.08 N ATOM 2777 CA LEU C 41 44.859 40.530 3.749 1.00 20.50 C ATOM 2778 C LEU C 41 45.546 40.155 2.452 1.00 22.60 C ATOM 2779 O LEU C 41 44.914 40.139 1.392 1.00 29.78 O ATOM 2780 CB LEU C 41 44.357 39.241 4.405 1.00 18.86 C ATOM 2781 CG LEU C 41 43.522 39.333 5.691 1.00 17.28 C ATOM 2782 CD1 LEU C 41 43.135 37.951 6.128 1.00 17.46 C ATOM 2783 CD2 LEU C 41 44.297 40.021 6.790 1.00 14.29 C ATOM 2784 N PHE C 42 46.841 39.877 2.512 1.00 20.54 N ATOM 2785 CA PHE C 42 47.548 39.448 1.315 1.00 16.86 C ATOM 2786 C PHE C 42 48.053 38.039 1.620 1.00 22.24 C ATOM 2787 O PHE C 42 48.010 37.617 2.784 1.00 19.39 O ATOM 2788 CB PHE C 42 48.683 40.414 0.924 1.00 17.75 C ATOM 2789 CG PHE C 42 49.789 40.555 1.954 1.00 19.32 C ATOM 2790 CD1 PHE C 42 49.736 41.557 2.920 1.00 20.60 C ATOM 2791 CD2 PHE C 42 50.917 39.746 1.899 1.00 18.79 C ATOM 2792 CE1 PHE C 42 50.793 41.754 3.809 1.00 17.52 C ATOM 2793 CE2 PHE C 42 51.977 39.933 2.783 1.00 20.02 C ATOM 2794 CZ PHE C 42 51.916 40.937 3.738 1.00 20.76 C ATOM 2795 N THR C 43 48.497 37.305 0.597 1.00 22.43 N ATOM 2796 CA THR C 43 48.982 35.942 0.802 1.00 23.97 C ATOM 2797 C THR C 43 50.352 35.667 0.229 1.00 22.65 C ATOM 2798 O THR C 43 50.968 34.654 0.546 1.00 28.69 O ATOM 2799 CB THR C 43 48.009 34.921 0.203 1.00 30.09 C ATOM 2800 OG1 THR C 43 47.693 35.309 -1.142 1.00 29.29 O ATOM 2801 CG2 THR C 43 46.724 34.850 1.027 1.00 25.27 C ATOM 2802 N ASP C 44 50.815 36.548 -0.641 1.00 22.32 N ATOM 2803 CA ASP C 44 52.121 36.388 -1.250 1.00 24.68 C ATOM 2804 C ASP C 44 53.121 37.195 -0.420 1.00 25.19 C ATOM 2805 O ASP C 44 53.006 38.411 -0.308 1.00 27.26 O ATOM 2806 CB ASP C 44 52.078 36.877 -2.700 1.00 27.03 C ATOM 2807 CG ASP C 44 53.407 36.749 -3.398 1.00 30.78 C ATOM 2808 OD1 ASP C 44 54.248 35.906 -2.998 1.00 32.36 O ATOM 2809 OD2 ASP C 44 53.614 37.511 -4.360 1.00 45.99 O ATOM 2810 N TYR C 45 54.095 36.511 0.162 1.00 20.58 N ATOM 2811 CA TYR C 45 55.090 37.148 1.007 1.00 19.84 C ATOM 2812 C TYR C 45 56.404 37.479 0.308 1.00 22.70 C ATOM 2813 O TYR C 45 57.394 37.824 0.970 1.00 22.74 O ATOM 2814 CB TYR C 45 55.393 36.251 2.222 1.00 17.78 C ATOM 2815 CG TYR C 45 54.285 36.159 3.235 1.00 18.90 C ATOM 2816 CD1 TYR C 45 54.138 37.130 4.219 1.00 19.18 C ATOM 2817 CD2 TYR C 45 53.378 35.100 3.216 1.00 22.38 C ATOM 2818 CE1 TYR C 45 53.119 37.055 5.163 1.00 14.22 C ATOM 2819 CE2 TYR C 45 52.349 35.018 4.153 1.00 23.87 C ATOM 2820 CZ TYR C 45 52.230 35.999 5.131 1.00 22.49 C ATOM 2821 OH TYR C 45 51.245 35.909 6.101 1.00 23.83 O ATOM 2822 N SER C 46 56.447 37.368 -1.016 1.00 24.42 N ATOM 2823 CA SER C 46 57.691 37.646 -1.723 1.00 23.97 C ATOM 2824 C SER C 46 58.001 39.136 -1.808 1.00 20.63 C ATOM 2825 O SER C 46 59.147 39.514 -2.035 1.00 23.46 O ATOM 2826 CB SER C 46 57.689 36.984 -3.100 1.00 26.58 C ATOM 2827 OG SER C 46 56.521 37.333 -3.809 1.00 32.87 O ATOM 2828 N ASP C 47 57.003 39.980 -1.564 1.00 18.86 N ATOM 2829 CA ASP C 47 57.217 41.422 -1.604 1.00 18.01 C ATOM 2830 C ASP C 47 56.072 42.134 -0.912 1.00 19.96 C ATOM 2831 O ASP C 47 55.024 41.535 -0.625 1.00 19.99 O ATOM 2832 CB ASP C 47 57.309 41.905 -3.064 1.00 21.77 C ATOM 2833 CG ASP C 47 57.947 43.296 -3.208 1.00 23.96 C ATOM 2834 OD1 ASP C 47 58.612 43.798 -2.279 1.00 24.48 O ATOM 2835 OD2 ASP C 47 57.807 43.883 -4.292 1.00 27.77 O ATOM 2836 N HIS C 48 56.308 43.407 -0.600 1.00 18.65 N ATOM 2837 CA HIS C 48 55.313 44.279 0.020 1.00 18.21 C ATOM 2838 C HIS C 48 54.166 44.285 -1.006 1.00 20.22 C ATOM 2839 O HIS C 48 54.419 44.348 -2.218 1.00 15.83 O ATOM 2840 CB HIS C 48 55.930 45.674 0.146 1.00 11.86 C ATOM 2841 CG HIS C 48 55.098 46.654 0.913 1.00 13.38 C ATOM 2842 ND1 HIS C 48 53.956 47.226 0.393 1.00 15.72 N ATOM 2843 CD2 HIS C 48 55.288 47.228 2.129 1.00 11.42 C ATOM 2844 CE1 HIS C 48 53.477 48.111 1.254 1.00 14.21 C ATOM 2845 NE2 HIS C 48 54.268 48.130 2.314 1.00 16.16 N ATOM 2846 N PRO C 49 52.900 44.203 -0.549 1.00 20.60 N ATOM 2847 CA PRO C 49 51.784 44.199 -1.514 1.00 18.50 C ATOM 2848 C PRO C 49 51.699 45.472 -2.380 1.00 21.76 C ATOM 2849 O PRO C 49 51.153 45.445 -3.484 1.00 18.76 O ATOM 2850 CB PRO C 49 50.554 44.001 -0.617 1.00 15.74 C ATOM 2851 CG PRO C 49 50.972 44.597 0.672 1.00 15.24 C ATOM 2852 CD PRO C 49 52.400 44.110 0.832 1.00 15.46 C ATOM 2853 N ARG C 50 52.230 46.578 -1.852 1.00 18.40 N ATOM 2854 CA ARG C 50 52.260 47.866 -2.548 1.00 18.21 C ATOM 2855 C ARG C 50 50.883 48.392 -2.982 1.00 18.67 C ATOM 2856 O ARG C 50 50.761 49.089 -3.977 1.00 19.86 O ATOM 2857 CB ARG C 50 53.183 47.783 -3.758 1.00 17.92 C ATOM 2858 CG ARG C 50 54.632 47.552 -3.395 1.00 20.14 C ATOM 2859 CD ARG C 50 55.502 47.395 -4.629 1.00 10.50 C ATOM 2860 NE ARG C 50 56.790 46.791 -4.296 1.00 15.69 N ATOM 2861 CZ ARG C 50 57.850 47.447 -3.827 1.00 18.61 C ATOM 2862 NH1 ARG C 50 57.807 48.757 -3.638 1.00 19.13 N ATOM 2863 NH2 ARG C 50 58.940 46.778 -3.481 1.00 18.95 N ATOM 2864 N LYS C 51 49.848 48.029 -2.244 1.00 15.00 N ATOM 2865 CA LYS C 51 48.505 48.462 -2.554 1.00 13.94 C ATOM 2866 C LYS C 51 48.291 49.828 -1.897 1.00 17.36 C ATOM 2867 O LYS C 51 48.475 50.000 -0.672 1.00 20.94 O ATOM 2868 CB LYS C 51 47.526 47.440 -2.005 1.00 9.10 C ATOM 2869 CG LYS C 51 46.115 47.662 -2.423 1.00 15.95 C ATOM 2870 CD LYS C 51 45.243 46.619 -1.780 1.00 20.52 C ATOM 2871 CE LYS C 51 43.833 46.722 -2.278 1.00 23.81 C ATOM 2872 NZ LYS C 51 43.232 47.957 -1.784 1.00 28.41 N ATOM 2873 N LEU C 52 47.984 50.822 -2.715 1.00 14.86 N ATOM 2874 CA LEU C 52 47.749 52.167 -2.218 1.00 16.60 C ATOM 2875 C LEU C 52 46.300 52.220 -1.751 1.00 14.21 C ATOM 2876 O LEU C 52 45.387 51.969 -2.522 1.00 14.94 O ATOM 2877 CB LEU C 52 48.014 53.164 -3.348 1.00 17.81 C ATOM 2878 CG LEU C 52 47.610 54.608 -3.130 1.00 19.30 C ATOM 2879 CD1 LEU C 52 48.455 55.221 -2.041 1.00 16.25 C ATOM 2880 CD2 LEU C 52 47.765 55.353 -4.446 1.00 19.39 C ATOM 2881 N VAL C 53 46.080 52.446 -0.468 1.00 21.51 N ATOM 2882 CA VAL C 53 44.713 52.487 0.025 1.00 22.34 C ATOM 2883 C VAL C 53 44.282 53.913 0.399 1.00 26.83 C ATOM 2884 O VAL C 53 45.031 54.664 1.044 1.00 21.85 O ATOM 2885 CB VAL C 53 44.516 51.545 1.239 1.00 24.80 C ATOM 2886 CG1 VAL C 53 43.043 51.512 1.650 1.00 20.33 C ATOM 2887 CG2 VAL C 53 45.026 50.123 0.918 1.00 20.79 C ATOM 2888 N THR C 54 43.100 54.300 -0.072 1.00 32.48 N ATOM 2889 CA THR C 54 42.545 55.610 0.233 1.00 39.75 C ATOM 2890 C THR C 54 41.608 55.406 1.423 1.00 42.23 C ATOM 2891 O THR C 54 40.512 54.864 1.286 1.00 41.18 O ATOM 2892 CB THR C 54 41.805 56.189 -0.973 1.00 39.97 C ATOM 2893 OG1 THR C 54 42.671 56.122 -2.109 1.00 41.08 O ATOM 2894 CG2 THR C 54 41.457 57.645 -0.730 1.00 44.07 C ATOM 2895 N LEU C 55 42.110 55.764 2.601 1.00 48.62 N ATOM 2896 CA LEU C 55 41.392 55.622 3.865 1.00 56.37 C ATOM 2897 C LEU C 55 40.250 56.612 4.032 1.00 60.71 C ATOM 2898 O LEU C 55 39.413 56.471 4.925 1.00 61.57 O ATOM 2899 CB LEU C 55 42.381 55.731 5.022 1.00 55.14 C ATOM 2900 CG LEU C 55 43.368 54.562 5.046 1.00 54.62 C ATOM 2901 CD1 LEU C 55 44.536 54.863 5.974 1.00 54.06 C ATOM 2902 CD2 LEU C 55 42.629 53.279 5.449 1.00 55.05 C ATOM 2903 N ASN C 56 40.281 57.646 3.203 1.00 66.12 N ATOM 2904 CA ASN C 56 39.261 58.688 3.144 1.00 72.04 C ATOM 2905 C ASN C 56 39.706 59.643 2.038 1.00 76.00 C ATOM 2906 O ASN C 56 40.867 59.604 1.618 1.00 75.62 O ATOM 2907 CB ASN C 56 39.063 59.404 4.494 1.00 70.38 C ATOM 2908 CG ASN C 56 40.276 60.168 4.943 1.00 67.31 C ATOM 2909 OD1 ASN C 56 40.745 61.063 4.252 1.00 62.31 O ATOM 2910 ND2 ASN C 56 40.772 59.843 6.129 1.00 66.67 N ATOM 2911 N PRO C 57 38.785 60.473 1.513 1.00 79.45 N ATOM 2912 CA PRO C 57 39.143 61.410 0.444 1.00 79.27 C ATOM 2913 C PRO C 57 40.431 62.220 0.641 1.00 78.52 C ATOM 2914 O PRO C 57 40.957 62.777 -0.318 1.00 78.27 O ATOM 2915 CB PRO C 57 37.901 62.296 0.350 1.00 79.90 C ATOM 2916 CG PRO C 57 36.797 61.308 0.605 1.00 79.89 C ATOM 2917 CD PRO C 57 37.340 60.555 1.813 1.00 80.35 C ATOM 2918 N LYS C 58 40.953 62.262 1.863 1.00 78.50 N ATOM 2919 CA LYS C 58 42.180 63.010 2.135 1.00 80.22 C ATOM 2920 C LYS C 58 43.297 62.214 2.848 1.00 77.78 C ATOM 2921 O LYS C 58 44.199 62.806 3.447 1.00 78.03 O ATOM 2922 CB LYS C 58 41.848 64.278 2.934 1.00 85.87 C ATOM 2923 CG LYS C 58 40.801 65.182 2.280 1.00 91.02 C ATOM 2924 CD LYS C 58 40.397 66.335 3.194 1.00 95.19 C ATOM 2925 CE LYS C 58 39.220 67.115 2.616 1.00 96.43 C ATOM 2926 NZ LYS C 58 38.777 68.211 3.526 1.00 97.85 N ATOM 2927 N LEU C 59 43.246 60.884 2.786 1.00 73.99 N ATOM 2928 CA LEU C 59 44.273 60.055 3.429 1.00 68.15 C ATOM 2929 C LEU C 59 44.611 58.773 2.661 1.00 62.22 C ATOM 2930 O LEU C 59 43.747 57.923 2.407 1.00 59.85 O ATOM 2931 CB LEU C 59 43.876 59.714 4.873 1.00 69.91 C ATOM 2932 CG LEU C 59 44.839 58.862 5.717 1.00 71.56 C ATOM 2933 CD1 LEU C 59 46.271 59.437 5.728 1.00 68.15 C ATOM 2934 CD2 LEU C 59 44.281 58.771 7.130 1.00 71.50 C ATOM 2935 N LYS C 60 45.884 58.644 2.309 1.00 53.59 N ATOM 2936 CA LYS C 60 46.370 57.483 1.587 1.00 47.19 C ATOM 2937 C LYS C 60 47.543 56.935 2.376 1.00 40.52 C ATOM 2938 O LYS C 60 48.206 57.662 3.100 1.00 41.69 O ATOM 2939 CB LYS C 60 46.832 57.893 0.197 1.00 48.92 C ATOM 2940 CG LYS C 60 45.826 58.735 -0.556 1.00 55.66 C ATOM 2941 CD LYS C 60 46.524 59.481 -1.664 1.00 61.45 C ATOM 2942 CE LYS C 60 47.651 60.326 -1.112 1.00 63.26 C ATOM 2943 NZ LYS C 60 48.328 61.051 -2.201 1.00 67.02 N ATOM 2944 N SER C 61 47.767 55.640 2.268 1.00 35.72 N ATOM 2945 CA SER C 61 48.850 54.955 2.959 1.00 32.88 C ATOM 2946 C SER C 61 49.120 53.613 2.270 1.00 31.53 C ATOM 2947 O SER C 61 48.221 53.016 1.660 1.00 25.11 O ATOM 2948 CB SER C 61 48.479 54.706 4.425 1.00 29.71 C ATOM 2949 OG SER C 61 49.381 53.796 5.025 1.00 29.74 O ATOM 2950 N THR C 62 50.365 53.154 2.344 1.00 30.00 N ATOM 2951 CA THR C 62 50.738 51.871 1.759 1.00 25.55 C ATOM 2952 C THR C 62 51.167 50.890 2.871 1.00 25.79 C ATOM 2953 O THR C 62 51.772 49.852 2.585 1.00 22.05 O ATOM 2954 CB THR C 62 51.897 52.020 0.759 1.00 27.19 C ATOM 2955 OG1 THR C 62 53.000 52.719 1.373 1.00 27.85 O ATOM 2956 CG2 THR C 62 51.420 52.764 -0.490 1.00 28.83 C ATOM 2957 N GLY C 63 50.853 51.218 4.128 1.00 20.31 N ATOM 2958 CA GLY C 63 51.236 50.367 5.243 1.00 19.92 C ATOM 2959 C GLY C 63 50.793 48.922 5.069 1.00 18.67 C ATOM 2960 O GLY C 63 49.651 48.656 4.704 1.00 17.90 O ATOM 2961 N ALA C 64 51.699 47.985 5.299 1.00 16.01 N ATOM 2962 CA ALA C 64 51.374 46.566 5.168 1.00 18.14 C ATOM 2963 C ALA C 64 52.233 45.778 6.136 1.00 15.93 C ATOM 2964 O ALA C 64 53.289 46.248 6.561 1.00 16.71 O ATOM 2965 CB ALA C 64 51.637 46.088 3.744 1.00 15.04 C ATOM 2966 N GLY C 65 51.786 44.582 6.488 1.00 15.38 N ATOM 2967 CA GLY C 65 52.563 43.760 7.391 1.00 11.53 C ATOM 2968 C GLY C 65 52.201 44.026 8.821 1.00 14.94 C ATOM 2969 O GLY C 65 51.441 44.960 9.127 1.00 14.08 O ATOM 2970 N ARG C 66 52.792 43.239 9.707 1.00 13.03 N ATOM 2971 CA ARG C 66 52.518 43.340 11.129 1.00 12.41 C ATOM 2972 C ARG C 66 52.770 44.711 11.748 1.00 13.30 C ATOM 2973 O ARG C 66 52.096 45.098 12.711 1.00 11.52 O ATOM 2974 CB ARG C 66 53.305 42.271 11.887 1.00 6.41 C ATOM 2975 CG ARG C 66 52.656 41.891 13.200 1.00 7.51 C ATOM 2976 CD ARG C 66 53.386 40.732 13.837 1.00 11.66 C ATOM 2977 NE ARG C 66 52.731 40.264 15.065 1.00 10.69 N ATOM 2978 CZ ARG C 66 53.325 40.196 16.258 1.00 10.41 C ATOM 2979 NH1 ARG C 66 54.590 40.569 16.389 1.00 7.73 N ATOM 2980 NH2 ARG C 66 52.661 39.767 17.328 1.00 4.34 N ATOM 2981 N TYR C 67 53.731 45.447 11.197 1.00 11.91 N ATOM 2982 CA TYR C 67 54.069 46.755 11.738 1.00 13.93 C ATOM 2983 C TYR C 67 53.693 47.898 10.799 1.00 17.80 C ATOM 2984 O TYR C 67 54.183 49.017 10.942 1.00 13.79 O ATOM 2985 CB TYR C 67 55.548 46.791 12.116 1.00 8.81 C ATOM 2986 CG TYR C 67 55.935 45.533 12.860 1.00 14.85 C ATOM 2987 CD1 TYR C 67 55.407 45.252 14.121 1.00 7.27 C ATOM 2988 CD2 TYR C 67 56.734 44.563 12.252 1.00 12.94 C ATOM 2989 CE1 TYR C 67 55.652 44.020 14.747 1.00 12.63 C ATOM 2990 CE2 TYR C 67 56.994 43.334 12.872 1.00 8.65 C ATOM 2991 CZ TYR C 67 56.446 43.073 14.108 1.00 13.56 C ATOM 2992 OH TYR C 67 56.682 41.849 14.676 1.00 14.37 O ATOM 2993 N GLN C 68 52.839 47.595 9.825 1.00 17.06 N ATOM 2994 CA GLN C 68 52.349 48.595 8.893 1.00 15.80 C ATOM 2995 C GLN C 68 53.460 49.433 8.271 1.00 19.14 C ATOM 2996 O GLN C 68 53.470 50.661 8.370 1.00 18.19 O ATOM 2997 CB GLN C 68 51.318 49.470 9.609 1.00 11.84 C ATOM 2998 CG GLN C 68 50.076 48.686 9.991 1.00 10.93 C ATOM 2999 CD GLN C 68 49.282 48.262 8.757 1.00 18.94 C ATOM 3000 OE1 GLN C 68 48.599 49.080 8.147 1.00 21.73 O ATOM 3001 NE2 GLN C 68 49.411 47.002 8.358 1.00 16.48 N ATOM 3002 N LEU C 69 54.397 48.744 7.633 1.00 18.14 N ATOM 3003 CA LEU C 69 55.531 49.371 6.970 1.00 17.59 C ATOM 3004 C LEU C 69 55.098 49.980 5.618 1.00 19.96 C ATOM 3005 O LEU C 69 54.400 49.325 4.829 1.00 13.84 O ATOM 3006 CB LEU C 69 56.610 48.311 6.738 1.00 13.83 C ATOM 3007 CG LEU C 69 57.894 48.687 6.019 1.00 13.45 C ATOM 3008 CD1 LEU C 69 58.672 49.725 6.825 1.00 15.67 C ATOM 3009 CD2 LEU C 69 58.713 47.425 5.826 1.00 12.99 C ATOM 3010 N LEU C 70 55.471 51.243 5.382 1.00 21.28 N ATOM 3011 CA LEU C 70 55.160 51.941 4.125 1.00 19.69 C ATOM 3012 C LEU C 70 56.054 51.366 3.041 1.00 20.12 C ATOM 3013 O LEU C 70 57.211 51.011 3.310 1.00 24.07 O ATOM 3014 CB LEU C 70 55.429 53.438 4.251 1.00 16.29 C ATOM 3015 CG LEU C 70 54.583 54.160 5.291 1.00 20.16 C ATOM 3016 CD1 LEU C 70 54.964 55.638 5.313 1.00 22.35 C ATOM 3017 CD2 LEU C 70 53.120 54.001 4.935 1.00 11.19 C ATOM 3018 N SER C 71 55.555 51.310 1.809 1.00 19.30 N ATOM 3019 CA SER C 71 56.344 50.744 0.719 1.00 20.56 C ATOM 3020 C SER C 71 57.682 51.446 0.471 1.00 22.39 C ATOM 3021 O SER C 71 58.694 50.777 0.232 1.00 19.19 O ATOM 3022 CB SER C 71 55.525 50.681 -0.568 1.00 21.73 C ATOM 3023 OG SER C 71 54.979 51.949 -0.886 1.00 26.77 O ATOM 3024 N ARG C 72 57.706 52.779 0.577 1.00 23.54 N ATOM 3025 CA ARG C 72 58.941 53.509 0.343 1.00 23.89 C ATOM 3026 C ARG C 72 59.990 53.165 1.376 1.00 24.12 C ATOM 3027 O ARG C 72 61.166 53.043 1.040 1.00 28.96 O ATOM 3028 CB ARG C 72 58.717 55.030 0.171 1.00 25.49 C ATOM 3029 CG ARG C 72 58.708 55.938 1.397 1.00 35.00 C ATOM 3030 CD ARG C 72 58.464 57.423 0.976 1.00 43.93 C ATOM 3031 NE ARG C 72 57.509 58.137 1.851 1.00 59.27 N ATOM 3032 CZ ARG C 72 56.167 58.132 1.733 1.00 64.57 C ATOM 3033 NH1 ARG C 72 55.550 57.446 0.770 1.00 69.80 N ATOM 3034 NH2 ARG C 72 55.421 58.829 2.589 1.00 65.72 N HETATM 3035 N TRN C 73 59.576 52.926 2.616 1.00 24.39 N HETATM 3036 CA TRN C 73 60.551 52.554 3.641 1.00 23.65 C HETATM 3037 CB TRN C 73 60.004 52.826 5.047 1.00 27.78 C HETATM 3038 CG TRN C 73 59.808 54.289 5.270 1.00 37.47 C HETATM 3039 CD1 TRN C 73 58.627 54.939 5.514 1.00 41.59 C HETATM 3040 CD2 TRN C 73 60.802 55.322 5.151 1.00 44.59 C HETATM 3041 NE1 TRN C 73 58.826 56.304 5.538 1.00 42.20 N HETATM 3042 CE2 TRN C 73 60.153 56.558 5.314 1.00 45.95 C HETATM 3043 CE3 TRN C 73 62.182 55.318 4.911 1.00 46.22 C HETATM 3044 NZ2 TRN C 73 60.727 57.791 5.262 1.00 46.90 N HETATM 3045 CH2 TRN C 73 62.067 57.751 5.026 1.00 43.81 C HETATM 3046 CZ3 TRN C 73 62.813 56.561 4.849 1.00 47.85 C HETATM 3047 C TRN C 73 60.971 51.096 3.444 1.00 23.49 C HETATM 3048 O TRN C 73 62.136 50.743 3.678 1.00 27.42 O HETATM 3049 N TRN C 74 60.045 50.272 2.945 1.00 19.25 N HETATM 3050 CA TRN C 74 60.337 48.875 2.674 1.00 19.69 C HETATM 3051 CB TRN C 74 59.094 48.156 2.131 1.00 13.27 C HETATM 3052 CG TRN C 74 59.416 46.832 1.464 1.00 16.88 C HETATM 3053 CD1 TRN C 74 59.166 46.483 0.165 1.00 14.01 C HETATM 3054 CD2 TRN C 74 60.091 45.705 2.054 1.00 18.46 C HETATM 3055 NE1 TRN C 74 59.647 45.222 -0.086 1.00 14.95 N HETATM 3056 CE2 TRN C 74 60.217 44.722 1.054 1.00 18.36 C HETATM 3057 CE3 TRN C 74 60.612 45.428 3.321 1.00 17.06 C HETATM 3058 NZ2 TRN C 74 60.801 43.504 1.183 1.00 19.04 N HETATM 3059 CH2 TRN C 74 61.298 43.277 2.432 1.00 17.15 C HETATM 3060 CZ3 TRN C 74 61.222 44.199 3.501 1.00 15.80 C HETATM 3061 C TRN C 74 61.486 48.791 1.657 1.00 23.13 C HETATM 3062 O TRN C 74 62.464 48.049 1.862 1.00 21.44 O ATOM 3063 N ASP C 75 61.371 49.567 0.578 1.00 21.72 N ATOM 3064 CA ASP C 75 62.392 49.573 -0.470 1.00 23.66 C ATOM 3065 C ASP C 75 63.749 49.990 0.065 1.00 21.11 C ATOM 3066 O ASP C 75 64.763 49.359 -0.245 1.00 22.77 O ATOM 3067 CB ASP C 75 61.976 50.482 -1.629 1.00 26.54 C ATOM 3068 CG ASP C 75 60.882 49.870 -2.488 1.00 26.45 C ATOM 3069 OD1 ASP C 75 60.866 48.632 -2.671 1.00 32.52 O ATOM 3070 OD2 ASP C 75 60.040 50.635 -2.988 1.00 28.86 O ATOM 3071 N ALA C 76 63.773 51.044 0.875 1.00 17.30 N ATOM 3072 CA ALA C 76 65.027 51.502 1.468 1.00 19.50 C ATOM 3073 C ALA C 76 65.682 50.374 2.290 1.00 21.34 C ATOM 3074 O ALA C 76 66.814 49.963 2.015 1.00 26.91 O ATOM 3075 CB ALA C 76 64.768 52.706 2.348 1.00 16.78 C ATOM 3076 N TYR C 77 64.924 49.808 3.225 1.00 19.63 N ATOM 3077 CA TYR C 77 65.427 48.740 4.083 1.00 20.27 C ATOM 3078 C TYR C 77 65.683 47.406 3.448 1.00 20.00 C ATOM 3079 O TYR C 77 66.583 46.689 3.900 1.00 22.33 O ATOM 3080 CB TYR C 77 64.526 48.546 5.291 1.00 20.52 C ATOM 3081 CG TYR C 77 64.646 49.673 6.257 1.00 17.87 C ATOM 3082 CD1 TYR C 77 65.804 49.836 7.016 1.00 17.48 C ATOM 3083 CD2 TYR C 77 63.628 50.618 6.376 1.00 19.80 C ATOM 3084 CE1 TYR C 77 65.957 50.923 7.881 1.00 17.50 C ATOM 3085 CE2 TYR C 77 63.766 51.713 7.232 1.00 21.25 C ATOM 3086 CZ TYR C 77 64.937 51.859 7.983 1.00 22.28 C ATOM 3087 OH TYR C 77 65.093 52.932 8.839 1.00 21.53 O ATOM 3088 N ARG C 78 64.879 47.026 2.460 1.00 19.24 N ATOM 3089 CA ARG C 78 65.115 45.737 1.808 1.00 23.02 C ATOM 3090 C ARG C 78 66.506 45.769 1.180 1.00 24.00 C ATOM 3091 O ARG C 78 67.297 44.852 1.395 1.00 24.04 O ATOM 3092 CB AARG C 78 64.075 45.480 0.708 0.50 22.03 C ATOM 3093 CB BARG C 78 64.013 45.361 0.821 0.50 19.09 C ATOM 3094 CG AARG C 78 64.563 44.510 -0.374 0.50 25.74 C ATOM 3095 CG BARG C 78 63.868 46.259 -0.361 0.50 19.57 C ATOM 3096 CD AARG C 78 63.642 44.440 -1.584 0.50 25.85 C ATOM 3097 CD BARG C 78 62.770 45.744 -1.245 0.50 17.68 C ATOM 3098 NE AARG C 78 62.459 43.626 -1.316 0.50 31.20 N ATOM 3099 NE BARG C 78 62.741 46.440 -2.521 0.50 21.23 N ATOM 3100 CZ AARG C 78 62.409 42.302 -1.438 0.50 24.42 C ATOM 3101 CZ BARG C 78 63.447 46.080 -3.584 0.50 24.23 C ATOM 3102 NH1AARG C 78 63.480 41.632 -1.835 0.50 23.26 N ATOM 3103 NH1BARG C 78 64.252 45.020 -3.538 0.50 24.47 N ATOM 3104 NH2AARG C 78 61.293 41.651 -1.133 0.50 15.74 N ATOM 3105 NH2BARG C 78 63.351 46.792 -4.694 0.50 27.54 N ATOM 3106 N LYS C 79 66.833 46.877 0.514 1.00 27.86 N ATOM 3107 CA LYS C 79 68.142 47.053 -0.115 1.00 33.02 C ATOM 3108 C LYS C 79 69.251 47.098 0.948 1.00 32.69 C ATOM 3109 O LYS C 79 70.227 46.350 0.890 1.00 34.48 O ATOM 3110 CB LYS C 79 68.157 48.344 -0.928 1.00 35.95 C ATOM 3111 CG LYS C 79 69.475 48.589 -1.619 1.00 50.38 C ATOM 3112 CD LYS C 79 69.915 50.047 -1.523 1.00 61.84 C ATOM 3113 CE LYS C 79 71.348 50.197 -2.056 1.00 70.39 C ATOM 3114 NZ LYS C 79 71.901 51.587 -1.975 1.00 74.44 N ATOM 3115 N GLN C 80 69.062 47.946 1.949 1.00 31.19 N ATOM 3116 CA GLN C 80 70.022 48.104 3.025 1.00 29.31 C ATOM 3117 C GLN C 80 70.337 46.838 3.824 1.00 29.01 C ATOM 3118 O GLN C 80 71.479 46.619 4.229 1.00 29.68 O ATOM 3119 CB GLN C 80 69.516 49.177 3.975 1.00 34.41 C ATOM 3120 CG GLN C 80 70.436 49.454 5.149 1.00 37.96 C ATOM 3121 CD GLN C 80 69.807 50.376 6.175 1.00 39.42 C ATOM 3122 OE1 GLN C 80 69.053 51.290 5.838 1.00 41.86 O ATOM 3123 NE2 GLN C 80 70.108 50.134 7.439 1.00 40.83 N ATOM 3124 N LEU C 81 69.323 46.027 4.096 1.00 26.32 N ATOM 3125 CA LEU C 81 69.528 44.819 4.885 1.00 25.68 C ATOM 3126 C LEU C 81 69.704 43.547 4.071 1.00 24.52 C ATOM 3127 O LEU C 81 69.954 42.485 4.634 1.00 25.95 O ATOM 3128 CB LEU C 81 68.377 44.640 5.872 1.00 23.50 C ATOM 3129 CG LEU C 81 68.181 45.739 6.921 1.00 23.40 C ATOM 3130 CD1 LEU C 81 66.911 45.505 7.725 1.00 17.60 C ATOM 3131 CD2 LEU C 81 69.382 45.781 7.839 1.00 18.44 C ATOM 3132 N GLY C 82 69.553 43.653 2.756 1.00 27.60 N ATOM 3133 CA GLY C 82 69.695 42.491 1.883 1.00 31.03 C ATOM 3134 C GLY C 82 68.605 41.449 2.061 1.00 30.44 C ATOM 3135 O GLY C 82 68.876 40.245 2.079 1.00 32.14 O ATOM 3136 N LEU C 83 67.368 41.913 2.212 1.00 28.58 N ATOM 3137 CA LEU C 83 66.233 41.020 2.407 1.00 27.12 C ATOM 3138 C LEU C 83 65.711 40.543 1.055 1.00 28.07 C ATOM 3139 O LEU C 83 65.578 41.330 0.109 1.00 27.86 O ATOM 3140 CB LEU C 83 65.133 41.720 3.201 1.00 20.99 C ATOM 3141 CG LEU C 83 65.599 42.265 4.547 1.00 21.67 C ATOM 3142 CD1 LEU C 83 64.518 43.126 5.168 1.00 12.23 C ATOM 3143 CD2 LEU C 83 65.978 41.107 5.450 1.00 18.85 C ATOM 3144 N LYS C 84 65.418 39.248 0.978 1.00 27.97 N ATOM 3145 CA LYS C 84 64.938 38.624 -0.248 1.00 26.65 C ATOM 3146 C LYS C 84 63.426 38.525 -0.356 1.00 22.10 C ATOM 3147 O LYS C 84 62.919 38.157 -1.405 1.00 23.95 O ATOM 3148 CB LYS C 84 65.548 37.217 -0.377 1.00 34.41 C ATOM 3149 CG LYS C 84 66.870 37.141 -1.171 1.00 45.79 C ATOM 3150 CD LYS C 84 67.920 38.152 -0.693 1.00 51.19 C ATOM 3151 CE LYS C 84 69.192 38.091 -1.532 1.00 54.38 C ATOM 3152 NZ LYS C 84 68.924 38.305 -2.984 1.00 55.10 N ATOM 3153 N ASP C 85 62.704 38.811 0.726 1.00 20.60 N ATOM 3154 CA ASP C 85 61.244 38.716 0.708 1.00 17.75 C ATOM 3155 C ASP C 85 60.623 39.581 1.790 1.00 15.16 C ATOM 3156 O ASP C 85 61.333 40.229 2.557 1.00 14.81 O ATOM 3157 CB ASP C 85 60.789 37.252 0.877 1.00 18.93 C ATOM 3158 CG ASP C 85 61.312 36.612 2.158 1.00 23.87 C ATOM 3159 OD1 ASP C 85 61.320 37.277 3.209 1.00 27.57 O ATOM 3160 OD2 ASP C 85 61.706 35.432 2.123 1.00 32.04 O ATOM 3161 N PHE C 86 59.300 39.549 1.857 1.00 13.37 N ATOM 3162 CA PHE C 86 58.529 40.292 2.847 1.00 13.61 C ATOM 3163 C PHE C 86 57.908 39.273 3.819 1.00 15.80 C ATOM 3164 O PHE C 86 56.771 39.433 4.267 1.00 18.77 O ATOM 3165 CB PHE C 86 57.421 41.088 2.141 1.00 12.66 C ATOM 3166 CG PHE C 86 56.835 42.215 2.964 1.00 12.39 C ATOM 3167 CD1 PHE C 86 57.649 43.209 3.507 1.00 11.95 C ATOM 3168 CD2 PHE C 86 55.460 42.283 3.193 1.00 11.06 C ATOM 3169 CE1 PHE C 86 57.095 44.245 4.262 1.00 10.68 C ATOM 3170 CE2 PHE C 86 54.912 43.315 3.944 1.00 3.64 C ATOM 3171 CZ PHE C 86 55.732 44.289 4.475 1.00 4.85 C ATOM 3172 N SER C 87 58.658 38.224 4.151 1.00 16.31 N ATOM 3173 CA SER C 87 58.177 37.196 5.082 1.00 15.82 C ATOM 3174 C SER C 87 58.157 37.762 6.501 1.00 13.89 C ATOM 3175 O SER C 87 58.763 38.809 6.758 1.00 17.60 O ATOM 3176 CB SER C 87 59.114 35.987 5.035 1.00 10.81 C ATOM 3177 OG SER C 87 60.376 36.325 5.584 1.00 18.12 O ATOM 3178 N PRO C 88 57.482 37.071 7.452 1.00 16.35 N ATOM 3179 CA PRO C 88 57.422 37.541 8.846 1.00 14.27 C ATOM 3180 C PRO C 88 58.791 37.884 9.422 1.00 12.43 C ATOM 3181 O PRO C 88 58.949 38.939 10.032 1.00 14.59 O ATOM 3182 CB PRO C 88 56.768 36.366 9.575 1.00 12.67 C ATOM 3183 CG PRO C 88 55.767 35.901 8.567 1.00 10.75 C ATOM 3184 CD PRO C 88 56.610 35.891 7.278 1.00 13.74 C ATOM 3185 N LYS C 89 59.782 37.028 9.192 1.00 11.03 N ATOM 3186 CA LYS C 89 61.126 37.304 9.683 1.00 13.84 C ATOM 3187 C LYS C 89 61.697 38.618 9.102 1.00 18.25 C ATOM 3188 O LYS C 89 62.330 39.388 9.827 1.00 19.50 O ATOM 3189 CB LYS C 89 62.051 36.128 9.402 1.00 13.17 C ATOM 3190 CG LYS C 89 63.452 36.351 9.898 1.00 22.29 C ATOM 3191 CD LYS C 89 64.304 35.102 9.762 1.00 26.97 C ATOM 3192 CE LYS C 89 64.517 34.719 8.315 1.00 29.00 C ATOM 3193 NZ LYS C 89 65.556 33.648 8.194 1.00 38.69 N ATOM 3194 N SER C 90 61.469 38.876 7.811 1.00 15.86 N ATOM 3195 CA SER C 90 61.939 40.107 7.169 1.00 13.11 C ATOM 3196 C SER C 90 61.217 41.322 7.761 1.00 11.71 C ATOM 3197 O SER C 90 61.822 42.363 7.974 1.00 14.37 O ATOM 3198 CB SER C 90 61.685 40.055 5.669 1.00 12.86 C ATOM 3199 OG SER C 90 62.509 39.084 5.053 1.00 16.12 O ATOM 3200 N GLN C 91 59.928 41.173 8.047 1.00 12.61 N ATOM 3201 CA GLN C 91 59.157 42.257 8.640 1.00 14.00 C ATOM 3202 C GLN C 91 59.677 42.609 10.036 1.00 17.57 C ATOM 3203 O GLN C 91 59.782 43.799 10.370 1.00 17.36 O ATOM 3204 CB GLN C 91 57.680 41.893 8.700 1.00 16.23 C ATOM 3205 CG GLN C 91 57.032 41.762 7.332 1.00 8.85 C ATOM 3206 CD GLN C 91 55.553 41.450 7.440 1.00 14.34 C ATOM 3207 OE1 GLN C 91 54.856 41.982 8.315 1.00 17.17 O ATOM 3208 NE2 GLN C 91 55.057 40.587 6.553 1.00 10.52 N ATOM 3209 N ASP C 92 59.999 41.584 10.841 1.00 14.97 N ATOM 3210 CA ASP C 92 60.552 41.783 12.182 1.00 10.62 C ATOM 3211 C ASP C 92 61.918 42.491 12.057 1.00 13.13 C ATOM 3212 O ASP C 92 62.257 43.392 12.827 1.00 13.97 O ATOM 3213 CB ASP C 92 60.804 40.437 12.877 1.00 9.79 C ATOM 3214 CG ASP C 92 59.539 39.754 13.360 1.00 12.69 C ATOM 3215 OD1 ASP C 92 58.427 40.303 13.254 1.00 14.66 O ATOM 3216 OD2 ASP C 92 59.665 38.621 13.851 1.00 19.10 O ATOM 3217 N ALA C 93 62.707 42.054 11.088 1.00 11.88 N ATOM 3218 CA ALA C 93 64.030 42.610 10.861 1.00 16.57 C ATOM 3219 C ALA C 93 63.981 44.118 10.635 1.00 16.63 C ATOM 3220 O ALA C 93 64.737 44.878 11.267 1.00 16.90 O ATOM 3221 CB ALA C 93 64.690 41.921 9.657 1.00 10.97 C ATOM 3222 N VAL C 94 63.100 44.547 9.730 1.00 14.24 N ATOM 3223 CA VAL C 94 62.963 45.974 9.424 1.00 14.82 C ATOM 3224 C VAL C 94 62.495 46.791 10.635 1.00 13.82 C ATOM 3225 O VAL C 94 63.029 47.867 10.905 1.00 14.53 O ATOM 3226 CB VAL C 94 62.012 46.211 8.250 1.00 11.43 C ATOM 3227 CG1 VAL C 94 61.790 47.690 8.056 1.00 9.03 C ATOM 3228 CG2 VAL C 94 62.578 45.596 6.989 1.00 12.58 C ATOM 3229 N ALA C 95 61.524 46.264 11.377 1.00 11.12 N ATOM 3230 CA ALA C 95 61.008 46.963 12.550 1.00 11.99 C ATOM 3231 C ALA C 95 62.124 47.131 13.583 1.00 11.98 C ATOM 3232 O ALA C 95 62.330 48.217 14.109 1.00 14.33 O ATOM 3233 CB ALA C 95 59.841 46.206 13.144 1.00 7.14 C ATOM 3234 N LEU C 96 62.880 46.068 13.828 1.00 12.94 N ATOM 3235 CA LEU C 96 63.976 46.127 14.792 1.00 16.51 C ATOM 3236 C LEU C 96 65.061 47.088 14.336 1.00 14.66 C ATOM 3237 O LEU C 96 65.655 47.796 15.155 1.00 16.28 O ATOM 3238 CB LEU C 96 64.560 44.727 15.048 1.00 18.93 C ATOM 3239 CG LEU C 96 63.671 43.780 15.866 1.00 18.82 C ATOM 3240 CD1 LEU C 96 64.275 42.393 15.849 1.00 17.55 C ATOM 3241 CD2 LEU C 96 63.513 44.293 17.279 1.00 13.25 C ATOM 3242 N GLN C 97 65.330 47.102 13.033 1.00 14.54 N ATOM 3243 CA GLN C 97 66.324 48.018 12.470 1.00 13.96 C ATOM 3244 C GLN C 97 65.894 49.481 12.696 1.00 11.69 C ATOM 3245 O GLN C 97 66.713 50.336 13.012 1.00 13.04 O ATOM 3246 CB GLN C 97 66.481 47.773 10.975 1.00 11.51 C ATOM 3247 CG GLN C 97 67.561 48.619 10.354 1.00 18.12 C ATOM 3248 CD GLN C 97 68.928 48.308 10.944 1.00 21.69 C ATOM 3249 OE1 GLN C 97 69.207 47.180 11.339 1.00 24.14 O ATOM 3250 NE2 GLN C 97 69.780 49.305 11.003 1.00 25.33 N ATOM 3251 N GLN C 98 64.611 49.771 12.520 1.00 13.49 N ATOM 3252 CA GLN C 98 64.120 51.134 12.717 1.00 13.99 C ATOM 3253 C GLN C 98 64.210 51.512 14.185 1.00 15.69 C ATOM 3254 O GLN C 98 64.570 52.640 14.510 1.00 20.41 O ATOM 3255 CB GLN C 98 62.685 51.261 12.229 1.00 11.27 C ATOM 3256 CG GLN C 98 62.548 50.995 10.745 1.00 17.54 C ATOM 3257 CD GLN C 98 61.117 51.080 10.278 1.00 19.20 C ATOM 3258 OE1 GLN C 98 60.673 52.119 9.800 1.00 27.84 O ATOM 3259 NE2 GLN C 98 60.383 50.001 10.431 1.00 18.67 N ATOM 3260 N ILE C 99 63.914 50.557 15.069 1.00 15.51 N ATOM 3261 CA ILE C 99 63.981 50.783 16.509 1.00 11.90 C ATOM 3262 C ILE C 99 65.435 51.016 16.900 1.00 17.89 C ATOM 3263 O ILE C 99 65.734 51.877 17.743 1.00 18.94 O ATOM 3264 CB ILE C 99 63.416 49.567 17.270 1.00 13.27 C ATOM 3265 CG1 ILE C 99 61.906 49.497 17.047 1.00 15.35 C ATOM 3266 CG2 ILE C 99 63.767 49.621 18.753 1.00 8.63 C ATOM 3267 CD1 ILE C 99 61.276 48.218 17.529 1.00 10.83 C ATOM 3268 N LYS C 100 66.340 50.267 16.272 1.00 13.32 N ATOM 3269 CA LYS C 100 67.757 50.406 16.541 1.00 14.71 C ATOM 3270 C LYS C 100 68.219 51.811 16.196 1.00 17.67 C ATOM 3271 O LYS C 100 68.872 52.475 17.004 1.00 22.02 O ATOM 3272 CB LYS C 100 68.549 49.380 15.728 1.00 17.33 C ATOM 3273 CG LYS C 100 70.087 49.476 15.857 1.00 19.77 C ATOM 3274 CD LYS C 100 70.760 48.601 14.789 1.00 29.91 C ATOM 3275 CE LYS C 100 72.276 48.757 14.733 1.00 25.97 C ATOM 3276 NZ LYS C 100 72.899 48.298 15.991 1.00 39.95 N ATOM 3277 N GLU C 101 67.844 52.274 15.007 1.00 20.35 N ATOM 3278 CA GLU C 101 68.233 53.600 14.529 1.00 20.92 C ATOM 3279 C GLU C 101 67.712 54.742 15.373 1.00 23.24 C ATOM 3280 O GLU C 101 68.277 55.833 15.357 1.00 26.49 O ATOM 3281 CB GLU C 101 67.847 53.778 13.060 1.00 19.44 C ATOM 3282 CG GLU C 101 68.681 52.898 12.130 1.00 21.24 C ATOM 3283 CD GLU C 101 68.241 52.941 10.656 1.00 25.24 C ATOM 3284 OE1 GLU C 101 67.261 53.645 10.308 1.00 21.25 O ATOM 3285 OE2 GLU C 101 68.884 52.235 9.846 1.00 23.75 O ATOM 3286 N ARG C 102 66.637 54.497 16.104 1.00 21.74 N ATOM 3287 CA ARG C 102 66.085 55.526 16.968 1.00 20.42 C ATOM 3288 C ARG C 102 66.750 55.462 18.343 1.00 18.77 C ATOM 3289 O ARG C 102 66.405 56.226 19.235 1.00 19.48 O ATOM 3290 CB ARG C 102 64.572 55.361 17.084 1.00 15.91 C ATOM 3291 CG ARG C 102 63.856 55.591 15.753 1.00 23.99 C ATOM 3292 CD ARG C 102 64.006 57.038 15.305 1.00 27.34 C ATOM 3293 NE ARG C 102 63.478 57.935 16.336 1.00 38.01 N ATOM 3294 CZ ARG C 102 64.117 58.993 16.839 1.00 40.76 C ATOM 3295 NH1 ARG C 102 65.334 59.318 16.406 1.00 43.22 N ATOM 3296 NH2 ARG C 102 63.548 59.704 17.810 1.00 38.94 N ATOM 3297 N GLY C 103 67.730 54.575 18.501 1.00 15.79 N ATOM 3298 CA GLY C 103 68.401 54.444 19.789 1.00 14.49 C ATOM 3299 C GLY C 103 67.512 53.905 20.903 1.00 17.52 C ATOM 3300 O GLY C 103 67.813 54.098 22.083 1.00 15.62 O ATOM 3301 N ALA C 104 66.475 53.142 20.544 1.00 16.40 N ATOM 3302 CA ALA C 104 65.546 52.616 21.538 1.00 14.60 C ATOM 3303 C ALA C 104 65.859 51.230 22.108 1.00 13.93 C ATOM 3304 O ALA C 104 65.361 50.885 23.182 1.00 15.16 O ATOM 3305 CB ALA C 104 64.118 52.668 21.005 1.00 12.95 C ATOM 3306 N LEU C 105 66.737 50.472 21.451 1.00 16.64 N ATOM 3307 CA LEU C 105 67.068 49.114 21.908 1.00 16.19 C ATOM 3308 C LEU C 105 67.518 49.023 23.367 1.00 19.46 C ATOM 3309 O LEU C 105 66.982 48.213 24.123 1.00 20.15 O ATOM 3310 CB LEU C 105 68.091 48.437 20.978 1.00 17.44 C ATOM 3311 CG LEU C 105 67.617 48.033 19.582 1.00 17.39 C ATOM 3312 CD1 LEU C 105 68.763 47.398 18.846 1.00 16.70 C ATOM 3313 CD2 LEU C 105 66.448 47.078 19.673 1.00 14.87 C ATOM 3314 N PRO C 106 68.499 49.851 23.793 1.00 19.44 N ATOM 3315 CA PRO C 106 68.944 49.781 25.191 1.00 18.57 C ATOM 3316 C PRO C 106 67.778 50.049 26.147 1.00 20.72 C ATOM 3317 O PRO C 106 67.648 49.402 27.182 1.00 23.17 O ATOM 3318 CB PRO C 106 69.994 50.890 25.272 1.00 21.15 C ATOM 3319 CG PRO C 106 70.553 50.943 23.876 1.00 20.88 C ATOM 3320 CD PRO C 106 69.296 50.839 23.041 1.00 21.40 C ATOM 3321 N MET C 107 66.896 50.971 25.771 1.00 24.32 N ATOM 3322 CA MET C 107 65.728 51.301 26.589 1.00 19.02 C ATOM 3323 C MET C 107 64.793 50.090 26.717 1.00 20.47 C ATOM 3324 O MET C 107 64.278 49.790 27.807 1.00 15.20 O ATOM 3325 CB MET C 107 64.966 52.469 25.970 1.00 24.49 C ATOM 3326 CG MET C 107 65.778 53.751 25.797 1.00 21.66 C ATOM 3327 SD MET C 107 64.807 54.958 24.901 1.00 29.69 S ATOM 3328 CE MET C 107 66.053 56.175 24.452 1.00 27.19 C ATOM 3329 N ILE C 108 64.577 49.395 25.603 1.00 17.42 N ATOM 3330 CA ILE C 108 63.719 48.216 25.590 1.00 17.04 C ATOM 3331 C ILE C 108 64.354 47.106 26.420 1.00 18.56 C ATOM 3332 O ILE C 108 63.711 46.542 27.307 1.00 14.97 O ATOM 3333 CB ILE C 108 63.463 47.717 24.153 1.00 15.72 C ATOM 3334 CG1 ILE C 108 62.591 48.724 23.400 1.00 12.18 C ATOM 3335 CG2 ILE C 108 62.793 46.353 24.179 1.00 13.24 C ATOM 3336 CD1 ILE C 108 62.512 48.467 21.918 1.00 10.20 C ATOM 3337 N ASP C 109 65.629 46.835 26.168 1.00 20.07 N ATOM 3338 CA ASP C 109 66.347 45.801 26.903 1.00 23.10 C ATOM 3339 C ASP C 109 66.340 46.020 28.409 1.00 25.55 C ATOM 3340 O ASP C 109 66.219 45.053 29.163 1.00 23.25 O ATOM 3341 CB ASP C 109 67.805 45.712 26.451 1.00 19.87 C ATOM 3342 CG ASP C 109 67.960 45.094 25.085 1.00 20.61 C ATOM 3343 OD1 ASP C 109 67.004 44.456 24.580 1.00 19.77 O ATOM 3344 OD2 ASP C 109 69.052 45.253 24.520 1.00 20.99 O ATOM 3345 N ARG C 110 66.479 47.274 28.845 1.00 24.01 N ATOM 3346 CA ARG C 110 66.529 47.543 30.272 1.00 24.22 C ATOM 3347 C ARG C 110 65.169 47.711 30.923 1.00 24.19 C ATOM 3348 O ARG C 110 65.087 47.819 32.142 1.00 27.19 O ATOM 3349 CB ARG C 110 67.450 48.734 30.588 1.00 25.72 C ATOM 3350 CG ARG C 110 66.847 50.104 30.371 1.00 35.10 C ATOM 3351 CD ARG C 110 67.789 51.216 30.816 1.00 38.07 C ATOM 3352 NE ARG C 110 68.696 51.666 29.761 1.00 43.37 N ATOM 3353 CZ ARG C 110 68.575 52.818 29.102 1.00 46.40 C ATOM 3354 NH1 ARG C 110 67.574 53.654 29.373 1.00 41.19 N ATOM 3355 NH2 ARG C 110 69.483 53.152 28.187 1.00 50.93 N ATOM 3356 N GLY C 111 64.105 47.746 30.128 1.00 22.44 N ATOM 3357 CA GLY C 111 62.778 47.910 30.705 1.00 19.18 C ATOM 3358 C GLY C 111 62.210 49.329 30.783 1.00 20.09 C ATOM 3359 O GLY C 111 61.174 49.540 31.413 1.00 15.69 O ATOM 3360 N ASP C 112 62.867 50.307 30.158 1.00 22.67 N ATOM 3361 CA ASP C 112 62.367 51.689 30.152 1.00 20.30 C ATOM 3362 C ASP C 112 61.436 51.832 28.942 1.00 20.18 C ATOM 3363 O ASP C 112 61.742 52.520 27.960 1.00 20.49 O ATOM 3364 CB ASP C 112 63.534 52.670 30.063 1.00 25.88 C ATOM 3365 CG ASP C 112 64.285 52.807 31.373 1.00 30.02 C ATOM 3366 OD1 ASP C 112 63.635 52.669 32.426 1.00 31.69 O ATOM 3367 OD2 ASP C 112 65.509 53.070 31.357 1.00 29.65 O ATOM 3368 N ILE C 113 60.280 51.184 29.032 1.00 16.34 N ATOM 3369 CA ILE C 113 59.323 51.158 27.934 1.00 17.78 C ATOM 3370 C ILE C 113 58.686 52.495 27.561 1.00 18.70 C ATOM 3371 O ILE C 113 58.499 52.811 26.373 1.00 18.34 O ATOM 3372 CB ILE C 113 58.260 50.055 28.172 1.00 15.79 C ATOM 3373 CG1 ILE C 113 58.976 48.730 28.454 1.00 22.67 C ATOM 3374 CG2 ILE C 113 57.370 49.862 26.922 1.00 18.92 C ATOM 3375 CD1 ILE C 113 60.158 48.410 27.491 1.00 22.25 C ATOM 3376 N ARG C 114 58.378 53.296 28.572 1.00 21.21 N ATOM 3377 CA ARG C 114 57.787 54.604 28.336 1.00 20.03 C ATOM 3378 C ARG C 114 58.692 55.431 27.435 1.00 17.39 C ATOM 3379 O ARG C 114 58.208 56.054 26.497 1.00 23.14 O ATOM 3380 CB ARG C 114 57.550 55.333 29.653 1.00 23.90 C ATOM 3381 CG ARG C 114 56.407 54.796 30.439 1.00 30.20 C ATOM 3382 CD ARG C 114 56.109 55.627 31.672 1.00 37.55 C ATOM 3383 NE ARG C 114 55.208 54.874 32.540 1.00 53.06 N ATOM 3384 CZ ARG C 114 53.882 54.864 32.421 1.00 57.93 C ATOM 3385 NH1 ARG C 114 53.288 55.591 31.480 1.00 58.64 N ATOM 3386 NH2 ARG C 114 53.154 54.047 33.176 1.00 58.95 N ATOM 3387 N GLN C 115 60.000 55.389 27.687 1.00 15.97 N ATOM 3388 CA GLN C 115 60.975 56.125 26.879 1.00 17.96 C ATOM 3389 C GLN C 115 61.093 55.531 25.487 1.00 16.80 C ATOM 3390 O GLN C 115 61.167 56.272 24.508 1.00 19.59 O ATOM 3391 CB GLN C 115 62.347 56.136 27.556 1.00 24.52 C ATOM 3392 CG GLN C 115 62.377 56.934 28.845 1.00 39.17 C ATOM 3393 CD GLN C 115 62.446 56.053 30.087 1.00 54.13 C ATOM 3394 OE1 GLN C 115 63.511 55.905 30.676 1.00 63.30 O ATOM 3395 NE2 GLN C 115 61.315 55.469 30.494 1.00 55.15 N ATOM 3396 N ALA C 116 61.126 54.198 25.395 1.00 15.58 N ATOM 3397 CA ALA C 116 61.217 53.530 24.093 1.00 14.77 C ATOM 3398 C ALA C 116 60.019 53.927 23.224 1.00 12.94 C ATOM 3399 O ALA C 116 60.185 54.272 22.057 1.00 14.19 O ATOM 3400 CB ALA C 116 61.285 52.016 24.263 1.00 10.82 C ATOM 3401 N ILE C 117 58.829 53.930 23.816 1.00 10.77 N ATOM 3402 CA ILE C 117 57.608 54.306 23.112 1.00 14.84 C ATOM 3403 C ILE C 117 57.712 55.735 22.551 1.00 17.74 C ATOM 3404 O ILE C 117 57.436 55.971 21.374 1.00 19.04 O ATOM 3405 CB ILE C 117 56.399 54.207 24.044 1.00 14.40 C ATOM 3406 CG1 ILE C 117 56.103 52.744 24.347 1.00 16.96 C ATOM 3407 CG2 ILE C 117 55.184 54.881 23.416 1.00 13.16 C ATOM 3408 CD1 ILE C 117 55.051 52.548 25.389 1.00 18.75 C ATOM 3409 N ASP C 118 58.164 56.671 23.380 1.00 17.50 N ATOM 3410 CA ASP C 118 58.339 58.063 22.958 1.00 17.24 C ATOM 3411 C ASP C 118 59.346 58.174 21.811 1.00 15.37 C ATOM 3412 O ASP C 118 59.129 58.887 20.851 1.00 13.98 O ATOM 3413 CB ASP C 118 58.792 58.922 24.148 1.00 23.11 C ATOM 3414 CG ASP C 118 59.117 60.361 23.747 1.00 24.87 C ATOM 3415 OD1 ASP C 118 58.212 61.088 23.313 1.00 26.12 O ATOM 3416 OD2 ASP C 118 60.290 60.763 23.841 1.00 28.19 O ATOM 3417 N ARG C 119 60.460 57.471 21.923 1.00 18.34 N ATOM 3418 CA ARG C 119 61.473 57.469 20.877 1.00 20.22 C ATOM 3419 C ARG C 119 60.966 56.900 19.563 1.00 18.45 C ATOM 3420 O ARG C 119 61.376 57.345 18.497 1.00 19.58 O ATOM 3421 CB ARG C 119 62.660 56.643 21.342 1.00 22.40 C ATOM 3422 CG ARG C 119 63.384 57.342 22.417 1.00 34.22 C ATOM 3423 CD ARG C 119 63.983 58.620 21.854 1.00 39.38 C ATOM 3424 NE ARG C 119 65.270 58.322 21.254 1.00 41.23 N ATOM 3425 CZ ARG C 119 66.432 58.496 21.877 1.00 42.84 C ATOM 3426 NH1 ARG C 119 66.456 58.986 23.115 1.00 39.00 N ATOM 3427 NH2 ARG C 119 67.567 58.128 21.286 1.00 41.03 N ATOM 3428 N CYS C 120 60.089 55.906 19.643 1.00 17.20 N ATOM 3429 CA CYS C 120 59.558 55.272 18.442 1.00 16.49 C ATOM 3430 C CYS C 120 58.297 55.887 17.884 1.00 15.49 C ATOM 3431 O CYS C 120 57.842 55.463 16.825 1.00 16.20 O ATOM 3432 CB CYS C 120 59.341 53.784 18.701 1.00 17.74 C ATOM 3433 SG CYS C 120 60.908 52.940 18.993 1.00 19.96 S ATOM 3434 N SER C 121 57.756 56.909 18.553 1.00 19.25 N ATOM 3435 CA SER C 121 56.520 57.553 18.104 1.00 16.29 C ATOM 3436 C SER C 121 56.650 58.219 16.747 1.00 14.19 C ATOM 3437 O SER C 121 55.664 58.454 16.078 1.00 19.47 O ATOM 3438 CB SER C 121 56.029 58.560 19.139 1.00 14.55 C ATOM 3439 OG SER C 121 57.005 59.563 19.389 1.00 12.83 O ATOM 3440 N ASN C 122 57.868 58.523 16.324 1.00 16.95 N ATOM 3441 CA ASN C 122 58.015 59.160 15.025 1.00 19.76 C ATOM 3442 C ASN C 122 57.928 58.147 13.882 1.00 20.46 C ATOM 3443 O ASN C 122 57.793 58.539 12.723 1.00 16.53 O ATOM 3444 CB ASN C 122 59.284 60.028 14.938 1.00 21.31 C ATOM 3445 CG ASN C 122 60.543 59.211 14.831 1.00 25.33 C ATOM 3446 OD1 ASN C 122 61.275 59.293 13.842 1.00 32.84 O ATOM 3447 ND2 ASN C 122 60.809 58.420 15.843 1.00 19.85 N ATOM 3448 N ILE C 123 57.950 56.854 14.206 1.00 18.63 N ATOM 3449 CA ILE C 123 57.871 55.805 13.183 1.00 15.74 C ATOM 3450 C ILE C 123 56.465 55.261 13.081 1.00 14.99 C ATOM 3451 O ILE C 123 55.944 55.112 11.993 1.00 15.08 O ATOM 3452 CB ILE C 123 58.801 54.610 13.511 1.00 23.28 C ATOM 3453 CG1 ILE C 123 60.247 55.076 13.653 1.00 20.19 C ATOM 3454 CG2 ILE C 123 58.711 53.548 12.409 1.00 19.48 C ATOM 3455 CD1 ILE C 123 61.111 54.050 14.308 1.00 28.23 C HETATM 3456 N TRN C 124 55.864 54.950 14.227 1.00 15.74 N HETATM 3457 CA TRN C 124 54.529 54.384 14.273 1.00 17.82 C HETATM 3458 CB TRN C 124 54.550 53.095 15.108 1.00 10.08 C HETATM 3459 CG TRN C 124 55.225 51.983 14.370 1.00 11.76 C HETATM 3460 CD1 TRN C 124 54.743 51.306 13.276 1.00 9.11 C HETATM 3461 CD2 TRN C 124 56.544 51.481 14.595 1.00 12.41 C HETATM 3462 NE1 TRN C 124 55.693 50.430 12.807 1.00 9.03 N HETATM 3463 CE2 TRN C 124 56.807 50.520 13.597 1.00 11.81 C HETATM 3464 CE3 TRN C 124 57.545 51.750 15.537 1.00 15.21 C HETATM 3465 NZ2 TRN C 124 57.950 49.805 13.437 1.00 15.73 N HETATM 3466 CH2 TRN C 124 58.900 50.094 14.372 1.00 14.91 C HETATM 3467 CZ3 TRN C 124 58.736 51.043 15.420 1.00 13.63 C HETATM 3468 C TRN C 124 53.460 55.348 14.764 1.00 19.87 C HETATM 3469 O TRN C 124 53.501 55.809 15.899 1.00 26.60 O ATOM 3470 N ALA C 125 52.443 55.536 13.934 1.00 20.78 N ATOM 3471 CA ALA C 125 51.354 56.451 14.227 1.00 23.58 C ATOM 3472 C ALA C 125 50.515 56.156 15.461 1.00 23.61 C ATOM 3473 O ALA C 125 49.889 57.069 15.996 1.00 26.47 O ATOM 3474 CB ALA C 125 50.451 56.575 13.002 1.00 26.75 C ATOM 3475 N SER C 126 50.464 54.897 15.900 1.00 21.56 N ATOM 3476 CA SER C 126 49.646 54.550 17.066 1.00 18.50 C ATOM 3477 C SER C 126 50.343 54.849 18.395 1.00 19.16 C ATOM 3478 O SER C 126 49.704 54.867 19.452 1.00 18.35 O ATOM 3479 CB SER C 126 49.237 53.082 17.013 1.00 16.38 C ATOM 3480 OG SER C 126 50.382 52.251 17.107 1.00 17.14 O ATOM 3481 N LEU C 127 51.654 55.069 18.342 1.00 15.49 N ATOM 3482 CA LEU C 127 52.429 55.352 19.549 1.00 18.21 C ATOM 3483 C LEU C 127 52.364 56.839 19.887 1.00 23.53 C ATOM 3484 O LEU C 127 52.633 57.667 19.035 1.00 17.91 O ATOM 3485 CB LEU C 127 53.887 54.997 19.317 1.00 14.05 C ATOM 3486 CG LEU C 127 54.188 53.524 19.067 1.00 15.79 C ATOM 3487 CD1 LEU C 127 55.675 53.315 19.090 1.00 15.02 C ATOM 3488 CD2 LEU C 127 53.537 52.681 20.131 1.00 12.31 C ATOM 3489 N PRO C 128 52.083 57.207 21.139 1.00 24.24 N ATOM 3490 CA PRO C 128 52.046 58.658 21.368 1.00 22.36 C ATOM 3491 C PRO C 128 53.440 59.220 21.688 1.00 20.66 C ATOM 3492 O PRO C 128 54.334 58.474 22.076 1.00 23.26 O ATOM 3493 CB PRO C 128 51.125 58.761 22.572 1.00 26.94 C ATOM 3494 CG PRO C 128 51.560 57.544 23.395 1.00 27.08 C ATOM 3495 CD PRO C 128 51.733 56.448 22.355 1.00 25.45 C ATOM 3496 N GLY C 129 53.642 60.516 21.467 1.00 17.68 N ATOM 3497 CA GLY C 129 54.909 61.135 21.809 1.00 12.87 C ATOM 3498 C GLY C 129 54.697 61.664 23.220 1.00 13.87 C ATOM 3499 O GLY C 129 53.548 61.949 23.607 1.00 18.76 O ATOM 3500 N ALA C 130 55.772 61.914 23.955 1.00 15.34 N ATOM 3501 CA ALA C 130 55.654 62.367 25.351 1.00 23.24 C ATOM 3502 C ALA C 130 55.109 63.788 25.575 1.00 28.02 C ATOM 3503 O ALA C 130 54.541 64.078 26.630 1.00 30.42 O ATOM 3504 CB ALA C 130 56.968 62.178 26.080 1.00 20.42 C ATOM 3505 N GLY C 131 55.327 64.684 24.615 1.00 27.46 N ATOM 3506 CA GLY C 131 54.809 66.033 24.744 1.00 27.92 C ATOM 3507 C GLY C 131 53.307 66.098 24.462 1.00 31.43 C ATOM 3508 O GLY C 131 52.690 67.084 24.820 1.00 33.97 O ATOM 3509 N TYR C 132 52.715 65.059 23.851 1.00 35.73 N ATOM 3510 CA TYR C 132 51.267 65.038 23.524 1.00 40.20 C ATOM 3511 C TYR C 132 50.411 64.817 24.760 1.00 37.40 C ATOM 3512 O TYR C 132 50.737 63.966 25.590 1.00 38.44 O ATOM 3513 CB TYR C 132 50.858 63.857 22.636 1.00 45.49 C ATOM 3514 CG TYR C 132 51.504 63.654 21.292 1.00 46.64 C ATOM 3515 CD1 TYR C 132 52.636 64.361 20.894 1.00 42.70 C ATOM 3516 CD2 TYR C 132 51.014 62.650 20.447 1.00 45.82 C ATOM 3517 CE1 TYR C 132 53.265 64.055 19.684 1.00 46.63 C ATOM 3518 CE2 TYR C 132 51.630 62.337 19.246 1.00 43.98 C ATOM 3519 CZ TYR C 132 52.750 63.031 18.868 1.00 46.01 C ATOM 3520 OH TYR C 132 53.351 62.675 17.683 1.00 48.21 O ATOM 3521 N GLY C 133 49.202 65.365 24.731 1.00 34.40 N ATOM 3522 CA GLY C 133 48.299 65.223 25.859 1.00 37.28 C ATOM 3523 C GLY C 133 47.913 63.834 26.358 1.00 42.02 C ATOM 3524 O GLY C 133 47.893 63.597 27.577 1.00 42.19 O ATOM 3525 N GLN C 134 47.619 62.907 25.449 1.00 45.55 N ATOM 3526 CA GLN C 134 47.184 61.569 25.895 1.00 48.96 C ATOM 3527 C GLN C 134 48.261 60.517 26.180 1.00 44.64 C ATOM 3528 O GLN C 134 47.937 59.370 26.463 1.00 43.84 O ATOM 3529 CB GLN C 134 46.121 61.007 24.940 1.00 59.35 C ATOM 3530 CG GLN C 134 45.144 60.058 25.639 1.00 74.98 C ATOM 3531 CD GLN C 134 44.171 59.342 24.692 1.00 83.49 C ATOM 3532 OE1 GLN C 134 43.853 59.834 23.610 1.00 90.79 O ATOM 3533 NE2 GLN C 134 43.698 58.178 25.094 1.00 84.23 N ATOM 3534 N PHE C 135 49.527 60.923 26.186 1.00 36.61 N ATOM 3535 CA PHE C 135 50.635 59.993 26.414 1.00 32.15 C ATOM 3536 C PHE C 135 50.554 59.090 27.644 1.00 33.05 C ATOM 3537 O PHE C 135 50.664 57.875 27.523 1.00 27.41 O ATOM 3538 CB PHE C 135 51.967 60.726 26.440 1.00 27.32 C ATOM 3539 CG PHE C 135 53.133 59.823 26.665 1.00 22.47 C ATOM 3540 CD1 PHE C 135 53.719 59.151 25.599 1.00 19.25 C ATOM 3541 CD2 PHE C 135 53.687 59.686 27.928 1.00 21.68 C ATOM 3542 CE1 PHE C 135 54.841 58.365 25.779 1.00 20.06 C ATOM 3543 CE2 PHE C 135 54.819 58.895 28.131 1.00 21.25 C ATOM 3544 CZ PHE C 135 55.400 58.234 27.051 1.00 21.58 C ATOM 3545 N GLU C 136 50.439 59.688 28.826 1.00 35.52 N ATOM 3546 CA GLU C 136 50.366 58.886 30.047 1.00 37.76 C ATOM 3547 C GLU C 136 49.265 57.843 29.997 1.00 39.22 C ATOM 3548 O GLU C 136 49.469 56.688 30.383 1.00 38.47 O ATOM 3549 CB GLU C 136 50.219 59.773 31.285 1.00 41.44 C ATOM 3550 CG GLU C 136 51.564 60.270 31.801 1.00 48.67 C ATOM 3551 CD GLU C 136 52.617 59.154 31.864 1.00 57.81 C ATOM 3552 OE1 GLU C 136 52.277 58.028 32.300 1.00 62.22 O ATOM 3553 OE2 GLU C 136 53.784 59.391 31.467 1.00 61.44 O ATOM 3554 N HIS C 137 48.117 58.232 29.459 1.00 41.92 N ATOM 3555 CA HIS C 137 47.006 57.313 29.355 1.00 42.19 C ATOM 3556 C HIS C 137 47.277 56.189 28.351 1.00 40.43 C ATOM 3557 O HIS C 137 47.058 55.019 28.660 1.00 41.44 O ATOM 3558 CB HIS C 137 45.720 58.053 28.999 1.00 44.27 C ATOM 3559 CG HIS C 137 44.505 57.181 29.054 1.00 57.31 C ATOM 3560 ND1 HIS C 137 44.107 56.531 30.206 1.00 63.06 N ATOM 3561 CD2 HIS C 137 43.623 56.815 28.094 1.00 60.13 C ATOM 3562 CE1 HIS C 137 43.032 55.804 29.954 1.00 64.21 C ATOM 3563 NE2 HIS C 137 42.719 55.959 28.679 1.00 64.08 N ATOM 3564 N LYS C 138 47.752 56.530 27.158 1.00 38.00 N ATOM 3565 CA LYS C 138 48.026 55.515 26.148 1.00 35.62 C ATOM 3566 C LYS C 138 49.189 54.597 26.508 1.00 33.59 C ATOM 3567 O LYS C 138 49.154 53.396 26.220 1.00 33.01 O ATOM 3568 CB LYS C 138 48.226 56.150 24.770 1.00 36.51 C ATOM 3569 CG LYS C 138 46.922 56.324 24.029 1.00 43.25 C ATOM 3570 CD LYS C 138 47.121 56.844 22.626 1.00 52.13 C ATOM 3571 CE LYS C 138 45.826 56.716 21.836 1.00 54.76 C ATOM 3572 NZ LYS C 138 46.016 57.046 20.402 1.00 59.48 N ATOM 3573 N ALA C 139 50.197 55.151 27.176 1.00 31.01 N ATOM 3574 CA ALA C 139 51.355 54.376 27.582 1.00 28.28 C ATOM 3575 C ALA C 139 50.976 53.293 28.594 1.00 28.08 C ATOM 3576 O ALA C 139 51.608 52.252 28.630 1.00 30.03 O ATOM 3577 CB ALA C 139 52.431 55.284 28.144 1.00 26.97 C ATOM 3578 N ASP C 140 49.956 53.528 29.421 1.00 29.53 N ATOM 3579 CA ASP C 140 49.536 52.521 30.400 1.00 28.14 C ATOM 3580 C ASP C 140 49.020 51.278 29.696 1.00 27.66 C ATOM 3581 O ASP C 140 49.390 50.164 30.052 1.00 33.57 O ATOM 3582 CB ASP C 140 48.447 53.061 31.320 1.00 31.80 C ATOM 3583 CG ASP C 140 48.978 54.033 32.345 1.00 34.25 C ATOM 3584 OD1 ASP C 140 50.196 54.012 32.633 1.00 37.03 O ATOM 3585 OD2 ASP C 140 48.163 54.813 32.876 1.00 38.49 O ATOM 3586 N SER C 141 48.150 51.471 28.709 1.00 24.01 N ATOM 3587 CA SER C 141 47.599 50.365 27.931 1.00 23.15 C ATOM 3588 C SER C 141 48.753 49.643 27.258 1.00 22.49 C ATOM 3589 O SER C 141 48.855 48.419 27.335 1.00 26.80 O ATOM 3590 CB SER C 141 46.669 50.895 26.845 1.00 25.45 C ATOM 3591 OG SER C 141 45.749 51.830 27.386 1.00 39.76 O ATOM 3592 N LEU C 142 49.636 50.407 26.618 1.00 17.37 N ATOM 3593 CA LEU C 142 50.775 49.824 25.934 1.00 18.04 C ATOM 3594 C LEU C 142 51.675 49.030 26.872 1.00 16.43 C ATOM 3595 O LEU C 142 52.097 47.914 26.551 1.00 20.26 O ATOM 3596 CB LEU C 142 51.582 50.906 25.221 1.00 16.09 C ATOM 3597 CG LEU C 142 50.842 51.569 24.072 1.00 20.00 C ATOM 3598 CD1 LEU C 142 51.619 52.770 23.590 1.00 17.81 C ATOM 3599 CD2 LEU C 142 50.649 50.559 22.962 1.00 22.18 C ATOM 3600 N ILE C 143 51.947 49.590 28.040 1.00 17.72 N ATOM 3601 CA ILE C 143 52.791 48.940 29.026 1.00 18.53 C ATOM 3602 C ILE C 143 52.134 47.660 29.509 1.00 20.24 C ATOM 3603 O ILE C 143 52.812 46.657 29.733 1.00 21.10 O ATOM 3604 CB ILE C 143 53.093 49.888 30.205 1.00 24.10 C ATOM 3605 CG1 ILE C 143 54.146 50.907 29.756 1.00 27.05 C ATOM 3606 CG2 ILE C 143 53.558 49.097 31.463 1.00 17.52 C ATOM 3607 CD1 ILE C 143 54.340 52.060 30.721 1.00 35.99 C ATOM 3608 N ALA C 144 50.813 47.681 29.638 1.00 18.18 N ATOM 3609 CA ALA C 144 50.083 46.494 30.071 1.00 21.15 C ATOM 3610 C ALA C 144 50.237 45.370 29.046 1.00 22.16 C ATOM 3611 O ALA C 144 50.515 44.209 29.401 1.00 24.63 O ATOM 3612 CB ALA C 144 48.640 46.821 30.270 1.00 16.30 C ATOM 3613 N LYS C 145 50.068 45.712 27.770 1.00 22.72 N ATOM 3614 CA LYS C 145 50.213 44.723 26.699 1.00 19.53 C ATOM 3615 C LYS C 145 51.643 44.215 26.633 1.00 18.22 C ATOM 3616 O LYS C 145 51.872 43.038 26.372 1.00 21.37 O ATOM 3617 CB LYS C 145 49.802 45.302 25.352 1.00 19.81 C ATOM 3618 CG LYS C 145 48.350 45.639 25.280 1.00 31.20 C ATOM 3619 CD LYS C 145 47.508 44.376 25.424 1.00 39.27 C ATOM 3620 CE LYS C 145 46.039 44.697 25.700 1.00 41.91 C ATOM 3621 NZ LYS C 145 45.233 43.440 25.775 1.00 47.97 N ATOM 3622 N PHE C 146 52.606 45.107 26.846 1.00 15.40 N ATOM 3623 CA PHE C 146 54.014 44.720 26.831 1.00 18.65 C ATOM 3624 C PHE C 146 54.259 43.667 27.923 1.00 20.55 C ATOM 3625 O PHE C 146 54.932 42.664 27.698 1.00 19.65 O ATOM 3626 CB PHE C 146 54.905 45.955 27.070 1.00 14.80 C ATOM 3627 CG PHE C 146 56.372 45.647 27.147 1.00 14.15 C ATOM 3628 CD1 PHE C 146 57.123 45.469 25.993 1.00 11.46 C ATOM 3629 CD2 PHE C 146 57.003 45.537 28.372 1.00 10.61 C ATOM 3630 CE1 PHE C 146 58.494 45.180 26.063 1.00 12.27 C ATOM 3631 CE2 PHE C 146 58.364 45.250 28.447 1.00 12.11 C ATOM 3632 CZ PHE C 146 59.109 45.072 27.295 1.00 11.38 C ATOM 3633 N LYS C 147 53.699 43.905 29.103 1.00 25.10 N ATOM 3634 CA LYS C 147 53.845 43.005 30.239 1.00 25.95 C ATOM 3635 C LYS C 147 53.200 41.661 29.960 1.00 27.69 C ATOM 3636 O LYS C 147 53.768 40.615 30.289 1.00 28.92 O ATOM 3637 CB LYS C 147 53.202 43.617 31.489 1.00 27.65 C ATOM 3638 CG LYS C 147 53.945 44.815 32.060 1.00 34.36 C ATOM 3639 CD LYS C 147 54.741 44.430 33.279 1.00 42.52 C ATOM 3640 CE LYS C 147 53.820 44.218 34.468 1.00 49.67 C ATOM 3641 NZ LYS C 147 53.108 45.488 34.799 1.00 52.09 N ATOM 3642 N GLU C 148 52.015 41.655 29.358 1.00 27.00 N ATOM 3643 CA GLU C 148 51.409 40.362 29.099 1.00 28.08 C ATOM 3644 C GLU C 148 52.088 39.569 27.999 1.00 23.64 C ATOM 3645 O GLU C 148 51.965 38.355 27.938 1.00 27.65 O ATOM 3646 CB GLU C 148 49.898 40.438 28.940 1.00 33.87 C ATOM 3647 CG GLU C 148 49.368 41.122 27.734 1.00 46.68 C ATOM 3648 CD GLU C 148 47.859 40.968 27.654 1.00 53.68 C ATOM 3649 OE1 GLU C 148 47.144 41.654 28.428 1.00 58.21 O ATOM 3650 OE2 GLU C 148 47.393 40.136 26.844 1.00 55.40 O ATOM 3651 N ALA C 149 52.882 40.245 27.184 1.00 21.34 N ATOM 3652 CA ALA C 149 53.638 39.571 26.144 1.00 20.30 C ATOM 3653 C ALA C 149 54.918 38.995 26.763 1.00 18.62 C ATOM 3654 O ALA C 149 55.753 38.426 26.062 1.00 24.89 O ATOM 3655 CB ALA C 149 53.972 40.537 25.023 1.00 19.42 C ATOM 3656 N GLY C 150 55.075 39.170 28.074 1.00 18.39 N ATOM 3657 CA GLY C 150 56.238 38.643 28.768 1.00 21.84 C ATOM 3658 C GLY C 150 57.385 39.608 29.019 1.00 22.57 C ATOM 3659 O GLY C 150 58.466 39.209 29.492 1.00 27.17 O ATOM 3660 N GLY C 151 57.184 40.875 28.693 1.00 20.68 N ATOM 3661 CA GLY C 151 58.243 41.841 28.911 1.00 22.82 C ATOM 3662 C GLY C 151 58.271 42.316 30.354 1.00 23.54 C ATOM 3663 O GLY C 151 57.254 42.306 31.043 1.00 22.73 O ATOM 3664 N THR C 152 59.443 42.734 30.815 1.00 26.77 N ATOM 3665 CA THR C 152 59.590 43.229 32.176 1.00 30.61 C ATOM 3666 C THR C 152 59.853 44.733 32.131 1.00 26.50 C ATOM 3667 O THR C 152 60.673 45.207 31.352 1.00 27.51 O ATOM 3668 CB THR C 152 60.717 42.479 32.931 1.00 32.14 C ATOM 3669 OG1 THR C 152 61.909 42.520 32.149 1.00 48.47 O ATOM 3670 CG2 THR C 152 60.356 41.015 33.119 1.00 31.15 C ATOM 3671 N VAL C 153 59.069 45.481 32.893 1.00 29.13 N ATOM 3672 CA VAL C 153 59.185 46.931 32.951 1.00 32.26 C ATOM 3673 C VAL C 153 59.988 47.290 34.191 1.00 33.47 C ATOM 3674 O VAL C 153 59.969 46.532 35.149 1.00 29.70 O ATOM 3675 CB VAL C 153 57.789 47.579 33.035 1.00 30.92 C ATOM 3676 CG1 VAL C 153 57.905 49.101 33.058 1.00 36.69 C ATOM 3677 CG2 VAL C 153 56.938 47.143 31.847 1.00 28.01 C ATOM 3678 N ARG C 154 60.730 48.397 34.139 1.00 38.34 N ATOM 3679 CA ARG C 154 61.536 48.862 35.266 1.00 44.36 C ATOM 3680 C ARG C 154 60.805 49.947 36.088 1.00 46.69 C ATOM 3681 O ARG C 154 60.167 50.834 35.470 1.00 44.47 O ATOM 3682 CB ARG C 154 62.875 49.402 34.761 1.00 45.77 C ATOM 3683 CG ARG C 154 63.972 49.343 35.787 1.00 54.77 C ATOM 3684 CD ARG C 154 65.166 50.149 35.350 1.00 62.06 C ATOM 3685 NE ARG C 154 64.913 51.576 35.501 1.00 71.20 N ATOM 3686 CZ ARG C 154 65.760 52.530 35.127 1.00 79.74 C ATOM 3687 NH1 ARG C 154 66.926 52.212 34.571 1.00 82.87 N ATOM 3688 NH2 ARG C 154 65.447 53.809 35.316 1.00 83.00 N HETATM 3689 C1 IPA A 350 45.500 76.364 21.349 1.00 35.08 C HETATM 3690 C2 IPA A 350 44.833 75.471 20.318 1.00 33.56 C HETATM 3691 C3 IPA A 350 45.681 74.246 20.044 1.00 40.03 C HETATM 3692 O2 IPA A 350 43.601 75.017 20.853 1.00 38.94 O HETATM 3693 C1 IPA B 350 66.828 21.542 27.194 1.00 40.71 C HETATM 3694 C2 IPA B 350 66.400 22.681 26.295 1.00 40.08 C HETATM 3695 C3 IPA B 350 65.004 22.447 25.767 1.00 36.74 C HETATM 3696 O2 IPA B 350 66.394 23.880 27.063 1.00 43.88 O HETATM 3697 C1 IPA C 350 45.478 47.631 10.043 1.00 30.94 C HETATM 3698 C2 IPA C 350 44.868 48.990 10.344 1.00 33.53 C HETATM 3699 C3 IPA C 350 45.937 50.084 10.395 1.00 40.75 C HETATM 3700 O2 IPA C 350 43.958 49.322 9.304 1.00 35.53 O HETATM 3701 O HOH A 351 46.385 74.818 31.131 1.00 19.68 O HETATM 3702 O HOH A 352 46.996 83.491 17.052 1.00 16.86 O HETATM 3703 O HOH A 353 40.579 76.694 26.471 1.00 21.33 O HETATM 3704 O HOH A 354 57.666 73.740 24.493 1.00 16.74 O HETATM 3705 O HOH A 355 54.687 77.155 25.769 1.00 19.03 O HETATM 3706 O HOH A 356 46.164 87.554 27.445 1.00 17.65 O HETATM 3707 O HOH A 357 57.265 76.156 26.125 1.00 14.61 O HETATM 3708 O HOH A 358 48.271 85.572 15.726 1.00 23.52 O HETATM 3709 O HOH A 359 51.561 69.637 21.164 1.00 23.90 O HETATM 3710 O HOH A 360 62.944 84.923 24.439 1.00 23.19 O HETATM 3711 O HOH A 361 47.674 76.877 12.716 1.00 26.36 O HETATM 3712 O HOH A 362 49.163 89.608 27.983 1.00 31.09 O HETATM 3713 O HOH A 363 54.552 69.466 27.113 1.00 30.97 O HETATM 3714 O HOH A 364 65.191 62.936 12.110 1.00 36.16 O HETATM 3715 O HOH A 365 70.680 69.793 19.982 1.00 20.44 O HETATM 3716 O HOH A 366 49.649 89.491 19.601 1.00 24.81 O HETATM 3717 O HOH A 367 66.954 76.758 27.569 1.00 30.44 O HETATM 3718 O HOH A 368 51.283 87.560 16.208 1.00 33.51 O HETATM 3719 O HOH A 369 48.499 72.460 19.741 1.00 32.14 O HETATM 3720 O HOH A 370 74.615 73.998 16.954 1.00 23.84 O HETATM 3721 O HOH A 371 57.672 85.512 12.347 1.00 45.41 O HETATM 3722 O HOH A 372 65.368 66.881 30.576 1.00 38.46 O HETATM 3723 O HOH A 373 53.499 70.172 23.333 1.00 41.15 O HETATM 3724 O HOH A 374 57.951 74.318 0.656 1.00 36.52 O HETATM 3725 O HOH A 375 65.465 70.565 5.099 1.00 44.67 O HETATM 3726 O HOH A 376 49.777 90.319 32.040 1.00 27.64 O HETATM 3727 O HOH A 377 75.230 78.092 15.851 1.00 28.92 O HETATM 3728 O HOH A 378 60.702 62.294 17.358 1.00 38.97 O HETATM 3729 O HOH A 379 65.764 79.211 2.409 1.00 34.79 O HETATM 3730 O HOH A 380 61.581 85.981 12.726 1.00 45.23 O HETATM 3731 O HOH A 381 50.644 63.119 28.799 1.00 30.08 O HETATM 3732 O HOH B 351 57.854 26.123 31.116 1.00 11.35 O HETATM 3733 O HOH B 352 66.408 14.086 24.403 1.00 9.52 O HETATM 3734 O HOH B 353 64.201 23.316 33.675 1.00 17.33 O HETATM 3735 O HOH B 354 55.262 24.544 18.795 1.00 17.70 O HETATM 3736 O HOH B 355 56.002 21.758 22.575 1.00 14.87 O HETATM 3737 O HOH B 356 58.339 13.116 32.450 1.00 12.87 O HETATM 3738 O HOH B 357 52.845 31.200 16.577 1.00 20.50 O HETATM 3739 O HOH B 358 54.011 22.779 20.407 1.00 16.47 O HETATM 3740 O HOH B 359 52.240 20.562 33.544 1.00 31.08 O HETATM 3741 O HOH B 360 65.933 11.717 23.232 1.00 24.56 O HETATM 3742 O HOH B 361 62.697 27.969 20.174 1.00 22.95 O HETATM 3743 O HOH B 362 50.099 13.131 17.523 1.00 32.16 O HETATM 3744 O HOH B 363 70.229 18.729 19.284 1.00 28.97 O HETATM 3745 O HOH B 364 56.250 11.491 30.997 1.00 23.14 O HETATM 3746 O HOH B 365 60.428 32.955 3.799 1.00 34.21 O HETATM 3747 O HOH B 366 51.017 26.239 5.181 1.00 37.52 O HETATM 3748 O HOH B 367 54.394 13.164 15.704 1.00 41.67 O HETATM 3749 O HOH B 368 62.101 8.910 25.535 1.00 13.87 O HETATM 3750 O HOH B 369 56.548 21.605 36.370 1.00 27.65 O HETATM 3751 O HOH B 370 49.120 13.962 32.841 1.00 29.67 O HETATM 3752 O HOH B 371 64.986 25.325 22.866 1.00 38.29 O HETATM 3753 O HOH B 372 69.777 15.879 30.328 1.00 30.94 O HETATM 3754 O HOH B 373 63.474 30.860 31.513 1.00 14.36 O HETATM 3755 O HOH B 374 68.536 31.951 17.444 1.00 19.76 O HETATM 3756 O HOH B 375 55.806 9.954 22.607 1.00 19.02 O HETATM 3757 O HOH B 376 63.512 24.450 -0.095 1.00 29.25 O HETATM 3758 O HOH B 377 74.273 21.335 13.643 1.00 23.92 O HETATM 3759 O HOH B 378 61.837 9.877 18.951 1.00 25.28 O HETATM 3760 O HOH B 379 50.744 24.600 34.987 1.00 29.95 O HETATM 3761 O HOH B 380 63.098 17.107 36.327 1.00 20.79 O HETATM 3762 O HOH B 381 69.583 26.392 20.274 1.00 28.91 O HETATM 3763 O HOH B 382 65.459 30.936 29.388 1.00 25.07 O HETATM 3764 O HOH B 383 64.221 26.328 25.267 1.00 24.57 O HETATM 3765 O HOH B 384 56.365 27.268 19.446 1.00 22.93 O HETATM 3766 O HOH B 385 74.994 28.568 15.135 1.00 31.36 O HETATM 3767 O HOH B 386 75.536 19.826 15.340 1.00 42.47 O HETATM 3768 O HOH B 387 53.762 27.883 37.173 1.00 24.12 O HETATM 3769 O HOH B 388 42.219 17.966 23.496 1.00 34.75 O HETATM 3770 O HOH B 389 70.899 11.341 6.929 1.00 34.19 O HETATM 3771 O HOH B 390 54.930 33.064 27.737 1.00 39.87 O HETATM 3772 O HOH B 391 57.823 10.830 3.619 1.00 37.32 O HETATM 3773 O HOH B 392 53.823 20.766 35.587 1.00 30.46 O HETATM 3774 O HOH B 393 57.611 35.349 16.209 1.00 29.06 O HETATM 3775 O HOH B 394 51.771 25.748 37.329 1.00 34.82 O HETATM 3776 O HOH B 395 62.921 34.755 14.551 1.00 26.40 O HETATM 3777 O HOH B 396 59.309 33.854 8.216 1.00 31.61 O HETATM 3778 O HOH B 397 67.896 34.583 37.125 1.00 33.45 O HETATM 3779 O HOH B 398 61.128 36.436 13.087 1.00 31.39 O HETATM 3780 O HOH B 399 54.339 36.360 20.052 1.00 33.06 O HETATM 3781 O HOH C 351 53.655 64.721 16.371 1.00 21.41 O HETATM 3782 O HOH C 352 56.458 61.356 17.308 1.00 29.05 O HETATM 3783 O HOH C 353 67.305 60.274 18.752 1.00 29.89 O HETATM 3784 O HOH C 354 49.959 48.101 0.891 1.00 13.34 O HETATM 3785 O HOH C 355 44.635 40.696 14.585 1.00 21.20 O HETATM 3786 O HOH C 356 42.787 47.307 2.890 1.00 28.32 O HETATM 3787 O HOH C 357 58.223 48.411 10.880 1.00 13.39 O HETATM 3788 O HOH C 358 55.459 45.403 8.725 1.00 15.67 O HETATM 3789 O HOH C 359 53.425 58.465 16.943 1.00 12.52 O HETATM 3790 O HOH C 360 46.815 35.892 4.688 1.00 17.94 O HETATM 3791 O HOH C 361 57.294 51.185 9.870 1.00 25.96 O HETATM 3792 O HOH C 362 58.208 45.924 9.397 1.00 13.77 O HETATM 3793 O HOH C 363 52.573 40.845 -1.383 1.00 26.47 O HETATM 3794 O HOH C 364 45.037 38.655 16.411 1.00 35.23 O HETATM 3795 O HOH C 365 52.317 53.686 11.577 1.00 24.37 O HETATM 3796 O HOH C 366 59.252 37.718 16.456 1.00 25.32 O HETATM 3797 O HOH C 367 44.528 47.707 18.573 1.00 26.44 O HETATM 3798 O HOH C 368 49.292 34.122 5.138 1.00 32.29 O HETATM 3799 O HOH C 369 57.017 53.032 7.418 1.00 23.09 O HETATM 3800 O HOH C 370 62.445 59.012 25.019 1.00 31.41 O HETATM 3801 O HOH C 371 69.097 51.386 19.660 1.00 12.61 O HETATM 3802 O HOH C 372 56.509 38.108 18.304 1.00 23.54 O HETATM 3803 O HOH C 373 43.526 50.387 -3.115 1.00 35.45 O HETATM 3804 O HOH C 374 67.704 43.983 11.702 1.00 30.17 O HETATM 3805 O HOH C 375 46.829 38.511 19.906 1.00 36.17 O HETATM 3806 O HOH C 376 54.440 33.846 -0.386 1.00 28.23 O HETATM 3807 O HOH C 377 38.987 42.140 10.470 1.00 30.30 O HETATM 3808 O HOH C 378 52.623 55.593 0.984 1.00 26.98 O HETATM 3809 O HOH C 379 54.939 54.503 0.273 1.00 22.66 O HETATM 3810 O HOH C 380 55.572 36.888 15.775 1.00 20.62 O HETATM 3811 O HOH C 381 43.516 53.797 -3.831 1.00 33.86 O HETATM 3812 O HOH C 382 43.046 54.763 -6.157 1.00 25.17 O HETATM 3813 O HOH C 383 68.866 36.842 22.284 1.00 38.94 O HETATM 3814 O HOH C 384 70.340 40.707 23.267 1.00 26.53 O HETATM 3815 O HOH C 385 51.808 58.039 0.125 1.00 43.46 O HETATM 3816 O HOH C 386 61.234 33.733 6.479 1.00 28.65 O HETATM 3817 O HOH C 387 47.436 61.232 29.451 1.00 49.31 O HETATM 3818 O HOH C 388 64.620 37.324 5.709 1.00 31.08 O END tortoize-2.0.16/CMakeLists.txt0000664000175000017500000001314715107576705016104 0ustar maartenmaarten# SPDX-License-Identifier: BSD-2-Clause # Copyright (c) 2021 NKI/AVL, Netherlands Cancer Institute # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are met: # 1. Redistributions of source code must retain the above copyright notice, this # list of conditions and the following disclaimer # 2. Redistributions in binary form must reproduce the above copyright notice, # this list of conditions and the following disclaimer in the documentation # and/or other materials provided with the distribution. # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND # ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED # WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE # DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR # ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES # (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND # ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT # (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS # SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. cmake_minimum_required(VERSION 3.25) # set the project name project(tortoize VERSION 2.0.16 LANGUAGES CXX) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake") include(FindOrFetch) include(GNUInstallDirs) include(CheckFunctionExists) include(CheckIncludeFiles) include(CheckLibraryExists) include(CMakePackageConfigHelpers) include(GenerateExportHeader) include(CTest) set(CXX_EXTENSIONS OFF) set(CMAKE_CXX_STANDARD 20) set(CMAKE_CXX_STANDARD_REQUIRED ON) if("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU") set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wall -Wextra -Wno-unused-parameter -Wno-missing-field-initializers") elseif(MSVC) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /W4") endif() # Optionally build a version to be installed inside CCP4 option(BUILD_FOR_CCP4 "Build a version to be installed in CCP4" OFF) if(BUILD_FOR_CCP4) if("$ENV{CCP4}" STREQUAL "" OR NOT EXISTS $ENV{CCP4}) message(FATAL_ERROR "tortoize: A CCP4 built was requested but CCP4 was not sourced") else() list(APPEND CMAKE_MODULE_PATH "$ENV{CCP4}") list(APPEND CMAKE_PREFIX_PATH "$ENV{CCP4}") set(CMAKE_INSTALL_PREFIX "$ENV{CCP4}") if(WIN32) set(BUILD_SHARED_LIBS ON) endif() endif() endif() if(MSVC) # make msvc standards compliant... add_compile_options(/permissive-) add_link_options(/NODEFAULTLIB:library) macro(get_WIN32_WINNT version) if(WIN32 AND CMAKE_SYSTEM_VERSION) set(ver ${CMAKE_SYSTEM_VERSION}) string(REPLACE "." "" ver ${ver}) string(REGEX REPLACE "([0-9])" "0\\1" ver ${ver}) set(${version} "0x${ver}") endif() endmacro() get_WIN32_WINNT(ver) add_definitions(-D_WIN32_WINNT=${ver}) endif() # Create a revision file, containing the current git version info, if any include(VersionString) write_version_header(${PROJECT_SOURCE_DIR}/src) # Optionally use mrc to create resources find_package(Mrc QUIET) if(MRC_FOUND) option(USE_RSRC "Use mrc to create resources" ON) else() message(STATUS "tortoize: Not using resources since mrc was not found") set(USE_RSRC OFF) endif() if(USE_RSRC) set(USE_RSRC 1) add_compile_definitions(USE_RSRC) endif() # Optionally build a webservice option(BUILD_WEBSERVICE "Build a version with a webservice daemon" OFF) # libraries set(CMAKE_THREAD_PREFER_PTHREAD) set(THREADS_PREFER_PTHREAD_FLAG) find_package(Threads) find_package(nlohmann_json REQUIRED) find_or_fetch_package(mcfp VERSION 1.3.5 GIT_REPOSITORY https://github.com/mhekkel/libmcfp GIT_TAG b6c62a3) find_or_fetch_package(cifpp VERSION 9 GIT_REPOSITORY https://github.com/PDB-REDO/libcifpp.git GIT_TAG v9.0.5 VARIABLES "CIFPP_SHARE_DIR") if (NOT TARGET dssp) add_subdirectory(dssp EXCLUDE_FROM_ALL) endif() add_executable(tortoize ${PROJECT_SOURCE_DIR}/src/tortoize.cpp ${PROJECT_SOURCE_DIR}/src/tortoize-main.cpp) if(USE_RSRC) list(APPEND RESOURCES ${PROJECT_SOURCE_DIR}/rsrc/rama-data.bin ${PROJECT_SOURCE_DIR}/rsrc/torsion-data.bin ${CIFPP_SHARE_DIR}/mmcif_pdbx.dic ${CIFPP_SHARE_DIR}/mmcif_ddl.dic ${CIFPP_SHARE_DIR}/mmcif_ma.dic) mrc_target_resources(tortoize ${RESOURCES}) endif() target_include_directories(tortoize PRIVATE ${PROJECT_BINARY_DIR}) target_link_libraries(tortoize dssp::dssp mcfp::mcfp cifpp::cifpp) install(TARGETS tortoize RUNTIME DESTINATION ${BIN_INSTALL_DIR} ) if(NOT USE_RSRC) install(FILES ${PROJECT_SOURCE_DIR}/rsrc/rama-data.bin ${PROJECT_SOURCE_DIR}/rsrc/torsion-data.bin DESTINATION ${CIFPP_SHARE_DIR}) endif() if(BUILD_WEBSERVICE) find_package(zeep 6 REQUIRED) if(NOT USE_RSRC) message(FATAL_ERROR "tortoize: Web service needs mrc/resources") endif() add_executable(tortoized ${PROJECT_SOURCE_DIR}/src/tortoize.cpp ${PROJECT_SOURCE_DIR}/src/tortoize-server-main.cpp ) target_link_libraries(tortoized dssp::dssp mcfp::mcfp zeep::zeep) mrc_target_resources(tortoized ${RESOURCES} ${CMAKE_CURRENT_SOURCE_DIR}/docroot/) install(TARGETS tortoized RUNTIME DESTINATION ${SBIN_INSTALL_DIR} ) set(TORTOIZED_EXE "${CMAKE_INSTALL_FULL_SBINDIR}/tortoized") set(TORTOIZED_PID "/var/run/tortoized") configure_file(tortoized.service.in ${CMAKE_CURRENT_BINARY_DIR}/tortoized.service @ONLY) install(FILES "${CMAKE_CURRENT_BINARY_DIR}/tortoized.service" DESTINATION "/etc/systemd/system") endif() # manual install(FILES doc/tortoize.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1) # Test code if(BUILD_TESTING) add_subdirectory(test) endif() tortoize-2.0.16/LICENSE0000664000175000017500000000247715107576705014355 0ustar maartenmaartenBSD-2-Clause License Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. tortoize-2.0.16/README.md0000664000175000017500000000176615107576705014627 0ustar maartenmaartenTortoize ======== [![github CI](https://github.com/PDB-REDO/tortoize/actions/workflows/cmake-multi-platform.yml/badge.svg)](https://github.com/PDB-REDO/tortoize/actions) Application to calculate ramachandran z-scores. Building -------- The easiest way to install tortoize is by installing [CCP4](https://www.ccp4.ac.uk/download/index.php) It is possible to install tortoize on Linux without having CCP4. In that case you will have install some dependencies first. On Debian this boils down to: ```console sudo apt-get update && sudo apt-get install libcatch2-dev nlohmann-json3-dev libeigen3-dev ``` And on Ubuntu, slightly different: ```console sudo apt-get update && sudo apt-get install catch2 nlohmann-json3-dev libeigen3-dev ``` After that, building and installing should be as simple as: ```console git clone https://github.com/PDB-REDO/tortoize.git cd tortoize cmake -S . -B build cmake --build build sudo cmake --install build ``` Usage ----- See [manual page](doc/tortoize.pdf) for more info. tortoize-2.0.16/babel.config.js0000664000175000017500000000031415107576705016203 0ustar maartenmaarten{ presets: [ [ "@babel/env", { "targets": { "edge": "17", "firefox": "60", "chrome": "67", "safari": "11.1", }, "useBuiltIns": "usage", "corejs": "3.8.2", } ] ] }tortoize-2.0.16/changelog0000664000175000017500000000150715107576705015213 0ustar maartenmaartenVersion 2.0.16 - Updated libcifpp Version 2.0.15 - Fix loading data tables on big-endian machines Version 2.0.14 - Remove dependency on libzeep, unless building a web service of course Version 2.0.13 - Changes required to build on Windows Version 2.0.12 - new version string module Version 2.0.11 - Don't stop when a residue is not complete according to DSSP - Building for CCP4 Version 2.0.10 - Fix in logic, do not crash on modfied residues Version 2.0.9 - Using libdssp from now on Version 2.0.8 - Based on new libcifpp Version 2.0.7 - Added simple unit-test Version 2.0.6 - Update for new libcifpp Version 2.0.5 - Fixed a crashing bug when fed with unknown amino acids - Replacing ASX and GLX with ASP and GLU Version 2.0.4 - Should be easier to make Version 2.0.2 - Added cmake build files Version 2.0.0 - Total rewrite tortoize-2.0.16/cmake/0000775000175000017500000000000015107576705014416 5ustar maartenmaartentortoize-2.0.16/cmake/FindOrFetch.cmake0000664000175000017500000000232415107576705017554 0ustar maartenmaarten# CMake module to find a package, or fetch it in case it is not found locally cmake_minimum_required(VERSION 3.25) function(find_or_fetch_package _package) set(flags VERBOSE) set(options VERSION GIT_REPOSITORY GIT_TAG) set(variables VARIABLES) cmake_parse_arguments(FOF_OPTIONS "${flags}" "${options}" "${variables}" ${ARGN}) if(NOT _package) message(FATAL_ERROR "TARGET option is missing") endif() if(TARGET "${_package}" OR ${_package}_FOUND) return(PROPAGATE ${FOF_OPTIONS_VARIABLES}) endif() find_package("${_package}" ${FOF_OPTIONS_VERSION} QUIET) if(${FOF_OPTIONS_VARIABLES}) message(NOTICE "fof cifpp data dir: ${CIFPP_SHARE_DIR}") endif() if(${_package}_FOUND) return(PROPAGATE ${FOF_OPTIONS_VARIABLES}) endif() include(FetchContent) if(NOT FOF_OPTIONS_GIT_REPOSITORY) message("Package ${_package} not found and GIT_REPOSITORY option is missing") endif() if(NOT FOF_OPTIONS_GIT_TAG) message("Package ${_package} not found and GIT_TAG option is missing") endif() FetchContent_Declare( "${_package}" GIT_REPOSITORY ${FOF_OPTIONS_GIT_REPOSITORY} GIT_TAG ${FOF_OPTIONS_GIT_TAG}) FetchContent_MakeAvailable("${_package}") return(PROPAGATE ${FOF_OPTIONS_VARIABLES}) endfunction()tortoize-2.0.16/cmake/VersionString.cmake0000664000175000017500000002314515107576705020241 0ustar maartenmaarten# SPDX-License-Identifier: BSD-2-Clause # Copyright (c) 2021-2023 Maarten L. Hekkelman # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions are met: # 1. Redistributions of source code must retain the above copyright notice, this # list of conditions and the following disclaimer # 2. Redistributions in binary form must reproduce the above copyright notice, # this list of conditions and the following disclaimer in the documentation # and/or other materials provided with the distribution. # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND # ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED # WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE # DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR # ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES # (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND # ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT # (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS # SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. # This cmake extension writes out a revision.hpp file in a specified directory. # The file will contain a C++ inline function that can be used to write out # version information. cmake_minimum_required(VERSION 3.15) # We want the revision.hpp file to be updated whenever the status of the # git repository changes. Use the same technique as in GetGitRevisionDescription.cmake # from https://github.com/rpavlik/cmake-modules #[=======================================================================[.rst: .. command:: write_version_header Write a file named revision.hpp containing version info:: write_version_header( [FILE_NAME ] [LIB_NAME ] ) This command will generate the code to write a file name revision.hpp in the directory ````. ``FILE_NAME`` Specify the name of the file to create, default is ``revision.hpp``. ``LIB_NAME`` Specify the library name which will be used as a prefix part for the variables contained in the revision file. #]=======================================================================] # Record the location of this module now, not at the time the CMakeLists.txt # is being processed get_filename_component(_current_cmake_module_dir ${CMAKE_CURRENT_LIST_FILE} PATH) # First locate a .git file or directory. function(_get_git_dir _start_dir _variable) set(cur_dir "${_start_dir}") set(git_dir "${_start_dir}/.git") while(NOT EXISTS "${git_dir}") # .git dir not found, search parent directories set(prev_dir "${cur_dir}") get_filename_component(cur_dir "${cur_dir}" DIRECTORY) if(cur_dir STREQUAL prev_dir OR cur_dir STREQUAL ${_start_dir}) # we are not in git since we either hit root or # the ${_start_dir} which should be the top set(${_variable} "" PARENT_SCOPE) return() endif() set(git_dir "${cur_dir}/.git") endwhile() set(${_variable} "${git_dir}" PARENT_SCOPE) endfunction() # Locate the git refspec hash and load the hash # This code locates the file containing the git refspec/hash # and loads it. Doing it this way assures that each time the git # repository changes the revision.hpp file gets out of date. function(_get_git_hash _data_dir _variable) # Be pessimistic set(_variable "" PARENT_SCOPE) # Load git package if needed if(NOT GIT_FOUND) find_package(Git QUIET) endif() # And fail if not found if(NOT GIT_FOUND) return() endif() # Locate the nearest .git file or directory _get_git_dir(${CMAKE_CURRENT_SOURCE_DIR} GIT_DIR) # And fail if not found if("${GIT_DIR}" STREQUAL "") return() endif() # Check if the current source dir is a git submodule or a worktree. # In both cases .git is a file instead of a directory. # if(IS_DIRECTORY ${GIT_DIR}) set(HEAD_SOURCE_FILE "${GIT_DIR}/HEAD") else() # The following git command will return a non empty string that # points to the super project working tree if the current # source dir is inside a git submodule. # Otherwise the command will return an empty string. # execute_process( COMMAND "${GIT_EXECUTABLE}" rev-parse --show-superproject-working-tree WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}" OUTPUT_VARIABLE out ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) if(NOT "${out}" STREQUAL "") # If out is not empty, GIT_DIR/CMAKE_CURRENT_SOURCE_DIR is in a submodule file(READ ${GIT_DIR} submodule) string(REGEX REPLACE "gitdir: (.*)$" "\\1" GIT_DIR_RELATIVE ${submodule}) string(STRIP ${GIT_DIR_RELATIVE} GIT_DIR_RELATIVE) get_filename_component(SUBMODULE_DIR ${GIT_DIR} PATH) get_filename_component(GIT_DIR ${SUBMODULE_DIR}/${GIT_DIR_RELATIVE} ABSOLUTE) set(HEAD_SOURCE_FILE "${GIT_DIR}/HEAD") else() # GIT_DIR/CMAKE_CURRENT_SOURCE_DIR is in a worktree file(READ ${GIT_DIR} worktree_ref) # The .git directory contains a path to the worktree information directory # inside the parent git repo of the worktree. # string(REGEX REPLACE "gitdir: (.*)$" "\\1" git_worktree_dir ${worktree_ref}) string(STRIP ${git_worktree_dir} git_worktree_dir) _get_git_dir("${git_worktree_dir}" GIT_DIR) set(HEAD_SOURCE_FILE "${git_worktree_dir}/HEAD") endif() endif() # Fail if the 'head' file was not found if(NOT EXISTS "${HEAD_SOURCE_FILE}") return() endif() # Make a copy of the head file set(HEAD_FILE "${_data_dir}/HEAD") configure_file("${HEAD_SOURCE_FILE}" "${HEAD_FILE}" COPYONLY) # Now we create a cmake file that will read the contents of this # head file in the appropriate way file(WRITE "${_data_dir}/grab-ref.cmake.in" [[ set(HEAD_HASH) file(READ "@HEAD_FILE@" HEAD_CONTENTS LIMIT 1024) string(STRIP "${HEAD_CONTENTS}" HEAD_CONTENTS) if(HEAD_CONTENTS MATCHES "ref") # named branch string(REPLACE "ref: " "" HEAD_REF "${HEAD_CONTENTS}") if(EXISTS "@GIT_DIR@/${HEAD_REF}") configure_file("@GIT_DIR@/${HEAD_REF}" "@VERSION_STRING_DATA@/head-ref" COPYONLY) else() configure_file("@GIT_DIR@/packed-refs" "@VERSION_STRING_DATA@/packed-refs" COPYONLY) file(READ "@VERSION_STRING_DATA@/packed-refs" PACKED_REFS) if(${PACKED_REFS} MATCHES "([0-9a-z]*) ${HEAD_REF}") set(HEAD_HASH "${CMAKE_MATCH_1}") endif() endif() else() # detached HEAD configure_file("@GIT_DIR@/HEAD" "@VERSION_STRING_DATA@/head-ref" COPYONLY) endif() if(NOT HEAD_HASH) file(READ "@VERSION_STRING_DATA@/head-ref" HEAD_HASH LIMIT 1024) string(STRIP "${HEAD_HASH}" HEAD_HASH) endif() ]]) configure_file("${VERSION_STRING_DATA}/grab-ref.cmake.in" "${VERSION_STRING_DATA}/grab-ref.cmake" @ONLY) # Include the aforementioned file, this will define # the HEAD_HASH variable we're looking for include("${VERSION_STRING_DATA}/grab-ref.cmake") set(${_variable} "${HEAD_HASH}" PARENT_SCOPE) endfunction() # Create a revision file, containing the current git version info, if any function(write_version_header dir) set(flags ) set(options LIB_NAME FILE_NAME) set(sources ) cmake_parse_arguments(VERSION_STRING_OPTION "${flags}" "${options}" "${sources}" ${ARGN}) # parameter check if(NOT IS_DIRECTORY ${dir}) message(FATAL_ERROR "First parameter to write_version_header should be a directory where the final revision.hpp file will be placed") endif() if(VERSION_STRING_OPTION_FILE_NAME) set(file_name "${VERSION_STRING_OPTION_FILE_NAME}") else() set(file_name "revision.hpp") endif() # Where to store intermediate files set(VERSION_STRING_DATA "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/VersionString") if(NOT EXISTS "${VERSION_STRING_DATA}") file(MAKE_DIRECTORY "${VERSION_STRING_DATA}") endif() # Load the git hash using the wizzard-like code above. _get_git_hash("${VERSION_STRING_DATA}" GIT_HASH) # If git was found, fetch the git description string if(GIT_HASH) execute_process( COMMAND "${GIT_EXECUTABLE}" describe --dirty --match=build WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}" RESULT_VARIABLE res OUTPUT_VARIABLE out ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) if(res EQUAL 0) set(REVISION_STRING "${out}") else() message(STATUS "Git hash not found, does this project has a 'build' tag?") endif() else() message(STATUS "Git hash not found") endif() # Check the revision string, if it matches we fill in the required info if(REVISION_STRING MATCHES "build-([0-9]+)-g([0-9a-f]+)(-dirty)?") set(BUILD_NUMBER ${CMAKE_MATCH_1}) if(CMAKE_MATCH_3) set(REVISION_GIT_TAGREF "${CMAKE_MATCH_2}*") else() set(REVISION_GIT_TAGREF "${CMAKE_MATCH_2}") endif() string(TIMESTAMP REVISION_DATE_TIME "%Y-%m-%dT%H:%M:%SZ" UTC) else() set(REVISION_GIT_TAGREF "") set(BUILD_NUMBER 0) set(REVISION_DATE_TIME "") endif() if(VERSION_STRING_OPTION_LIB_NAME) set(VAR_PREFIX "${VERSION_STRING_OPTION_LIB_NAME}") set(IDENT_PREFIX "${VERSION_STRING_OPTION_LIB_NAME}_") set(BOOL_IS_MAIN "false") else() set(VAR_PREFIX "") set(IDENT_PREFIX "") set(BOOL_IS_MAIN "true") endif() configure_file("${_current_cmake_module_dir}/revision.hpp.in" "${dir}/${file_name}" @ONLY) endfunction() tortoize-2.0.16/cmake/revision.hpp.in0000664000175000017500000000563315107576705017401 0ustar maartenmaarten// This file was generated by VersionString.cmake #pragma once #include constexpr const char k@VAR_PREFIX@ProjectName[] = "@PROJECT_NAME@"; constexpr const char k@VAR_PREFIX@VersionNumber[] = "@PROJECT_VERSION@"; constexpr int k@VAR_PREFIX@BuildNumber = @BUILD_NUMBER@; constexpr const char k@VAR_PREFIX@RevisionGitTag[] = "@REVISION_GIT_TAGREF@"; constexpr const char k@VAR_PREFIX@RevisionDate[] = "@REVISION_DATE_TIME@"; #ifndef VERSION_INFO_DEFINED #define VERSION_INFO_DEFINED 1 namespace version_info_v1_1 { class version_info_base { public: static void write_version_string(std::ostream &os, bool verbose) { auto s_main = registered_main(); if (s_main != nullptr) s_main->write(os, verbose); if (verbose) { for (auto lib = registered_libraries(); lib != nullptr; lib = lib->m_next) { os << "-\n"; lib->write(os, verbose); } } } protected: version_info_base(const char *name, const char *version, int build_number, const char *git_tag, const char *revision_date, bool is_main) : m_name(name) , m_version(version) , m_build_number(build_number) , m_git_tag(git_tag) , m_revision_date(revision_date) { if (is_main) registered_main() = this; else { auto &s_head = registered_libraries(); m_next = s_head; s_head = this; } } void write(std::ostream &os, bool verbose) { os << m_name << " version " << m_version << '\n'; if (verbose) { if (m_build_number != 0) { os << "build: " << m_build_number << ' ' << m_revision_date << '\n'; if (m_git_tag[0] != 0) os << "git tag: " << m_git_tag << '\n'; } } } using version_info_ptr = version_info_base *; static version_info_ptr ®istered_main() { static version_info_ptr s_main = nullptr; return s_main; } static version_info_ptr ®istered_libraries() { static version_info_ptr s_head = nullptr; return s_head; } const char *m_name; const char *m_version; int m_build_number; const char *m_git_tag; const char *m_revision_date; version_info_base *m_next = nullptr; }; template class version_info : public version_info_base { public: using implementation_type = T; version_info(const char *name, const char *version, int build_number, const char *git_tag, const char *revision_date, bool is_main) : version_info_base(name, version, build_number, git_tag, revision_date, is_main) { } }; } // namespace version_info_v1_1 inline void write_version_string(std::ostream &os, bool verbose) { version_info_v1_1::version_info_base::write_version_string(os, verbose); } #endif const class version_info_@IDENT_PREFIX@impl : public version_info_v1_1::version_info { public: version_info_@IDENT_PREFIX@impl() : version_info(k@VAR_PREFIX@ProjectName, k@VAR_PREFIX@VersionNumber, k@VAR_PREFIX@BuildNumber, k@VAR_PREFIX@RevisionGitTag, k@VAR_PREFIX@RevisionDate, @BOOL_IS_MAIN@) { } } s_version_info_@IDENT_PREFIX@instance; tortoize-2.0.16/doc/0000775000175000017500000000000015107576705014103 5ustar maartenmaartentortoize-2.0.16/doc/tortoize.10000664000175000017500000000330215107576705016042 0ustar maartenmaarten.TH tortoize 1 "2021-08-31" "version 2.0.2" "User Commands" .if n .ad l .nh .SH NAME tortoize \- Calculate ramachandran z-scores .SH SYNOPSIS tortoize [OPTION] input [output] .SH DESCRIPTION Tortoize validates protein structure models by checking the Ramachandran plot and side-chain rotamer distributions. Quality Z-scores are given at the residue level and at the model level (ramachandran-z and torsions-z). Higher scores are better. To compare models or to describe the reliability of the model Z-scores jackknife- based standard deviations are also reported (ramachandran-jackknife-sd and torsion-jackknife-sd). .SH OPTIONS The input file can be either mmCIF or PDB format and the file may be gzip or bzip2 compressed. .sp The output is a json file, if no file name is specified the output is written to \fIstdout\fR. .TP \fB--dict\fR= Specify a dictionary file containing restraints for residues specific to this file. .TP \fB--log\fR= Write a log with diagnostic information to this file. .SH REFERENCES References: .TP \fBSobolev et al.\fR A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020), DOI: \fIhttps://doi.org/10.1016/j.str.2020.08.005\fR .TP \fBVan Beusekom et al.\fR Homology-based loop modeling yields more complete crystallographic protein structures, IUCrJ (2018), DOI: \fIhttps://doi.org/10.1107/S2052252518010552\fR .TP \fBHooft et al.\fR Objectively judging the quality of a protein structure from a Ramachandran plot, CABIOS (1993), DOI: \fIhttps://doi.org/10.1093/bioinformatics/13.4.425 \fR .SH AUTHOR Written by Maarten L. Hekkelman .SH "REPORTING BUGS" Report bugs at https://github.com/PDB-REDO/tortoize/issues tortoize-2.0.16/doc/tortoize.html0000664000175000017500000000575415107576705016663 0ustar maartenmaartenContent-type: text/html; charset=UTF-8 Man page of tortoize

tortoize

Section: User Commands (1)
Updated: 2021-08-31
Index Return to Main Contents
 

NAME

tortoize - Calculate ramachandran z-scores  

SYNOPSIS

tortoize [OPTION] input [output]  

DESCRIPTION

Tortoize validates protein structure models by checking the Ramachandran plot and side-chain rotamer distributions. Quality Z-scores are given at the residue level and at the model level (ramachandran-z and torsions-z). Higher scores are better. To compare models or to describe the reliability of the model Z-scores jackknife- based standard deviations are also reported (ramachandran-jackknife-sd and torsion-jackknife-sd).  

OPTIONS

The input file can be either mmCIF or PDB format and the file may be gzip or bzip2 compressed.

The output is a json file, if no file name is specified the output is written to stdout.

--dict=<file>
Specify a dictionary file containing restraints for residues specific to this file.
--log=<file>
Write a log with diagnostic information to this file.
 

REFERENCES

References:
Sobolev et al.
A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020), DOI: https://doi.org/10.1016/j.str.2020.08.005
Van Beusekom et al.
Homology-based loop modeling yields more complete crystallographic protein structures, IUCrJ (2018), DOI: https://doi.org/10.1107/S2052252518010552
Hooft et al.
Objectively judging the quality of a protein structure from a Ramachandran plot, CABIOS (1993), DOI: https://doi.org/10.1093/bioinformatics/13.4.425
 

AUTHOR

Written by Maarten L. Hekkelman <maarten@hekkelman.com>  

REPORTING BUGS

Report bugs at https://github.com/PDB-REDO/tortoize/issues

 

Index

NAME
SYNOPSIS
DESCRIPTION
OPTIONS
REFERENCES
AUTHOR
REPORTING BUGS
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Tortoize, calculate Ramachandran Z-scores

Sobolev et al. A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020), DOI: 10.1016/j.str.2020.08.005

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Ç%¾ò1z™Ê[2"˜¢ÄnÁmŒË[C¢™š8«yæµk±<¢‹¬5q&1Ê4,Og#3åpÊKizŠ7¶iÆ»”~½ÆÔjéFm%¢pélËú7Ƴ%Ë&ÆUÓiňgu6rY­·œœi6™™™™™™™œÉÙ†Ãl‰ÆŽ<…LFªÄ±ó˜ÂýÇŸŒ…n_´È"H˜[ "4o‹¦Ùt9È/¢[˜òsÙö®Iá.¦É¤Šlv)Ø.¢i[8ö‚L¦©¦fÊmi®o‘ÊI¥mÆÖilšÙkÁœ¶Ö™}•©BËe¦ ÉlillÆǘÁ–Ù¹|CÈ’›™Å…YÞ‹ÆWY¹3Ç‘eÈÅWh©‰©½àûȬ’K@›f#E¨œ¶W[Ñž6c‹œšµJ™í;onŒêù¥’xpl3">o½Æi…ö–gnhg†®9†õol†œÉ9ldc–ÀiY`Åf¶Æ™Jg˜Ê©õ–™–™ ñÄ£Á%‰eßœû¬[µ|I©nÇNáUÅ—h(ÜZ´ \\[8MÅBÅ],™GZñ'ÇÁ‡‰¸®é¿Ýåß–ÈTÆ^L“D™ÕOú‡³hy¢¿ö k•Xgä„o¿rÁêù— Wqºk´þön*ØæÕÃÞ~ú3öã ˜e–·¿™Å^¶ïÊ—hyhˆm½ŸR’\nF™Ã“œi™™™™™™™œ‰ü‘¹‘/|½¼ÇRnƨŽ #include #include namespace fs = std::filesystem; using json = nlohmann::json; #ifdef _MSC_VER # include // MSVC stdlib.h definitions # define STDIN_FILENO 0 # define STDOUT_FILENO 1 # define STDERR_FILENO 2 #endif // -------------------------------------------------------------------- int pr_main(int argc, char *argv[]) { using namespace std::literals; auto &config = mcfp::config::instance(); config.init("tortoize [options] input [output]", mcfp::make_option("help,h", "Display help message"), mcfp::make_option("version", "Print version"), mcfp::make_option("verbose,v", "verbose output"), mcfp::make_option("log", "Write log to this file"), mcfp::make_option>("dict", "Dictionary file containing restraints for residues in this specific target, can be specified multiple times."), mcfp::make_hidden_option("build", "Build a binary data table") ); config.parse(argc, argv); // -------------------------------------------------------------------- if (config.has("version")) { write_version_string(std::cout, config.has("verbose")); exit(0); } if (config.has("help")) { std::cout << config << std::endl << std::endl << R"(Tortoize validates protein structure models by checking the Ramachandran plot and side-chain rotamer distributions. Quality Z-scores are given at the residue level and at the model level (ramachandran-z and torsions-z). Higher scores are better. To compare models or to describe the reliability of the model Z-scores jackknife- based standard deviations are also reported (ramachandran-jackknife-sd and torsion-jackknife-sd). References: - Sobolev et al. A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020), DOI: https://doi.org/10.1016/j.str.2020.08.005 - Van Beusekom et al. Homology-based loop modeling yields more complete crystallographic protein structures, IUCrJ (2018), DOI: https://doi.org/10.1107/S2052252518010552 - Hooft et al. Objectively judging the quality of a protein structure from a Ramachandran plot, CABIOS (1993), DOI: https://doi.org/10.1093/bioinformatics/13.4.425 )" << std::endl << std::endl; exit(0); } if (config.has("build")) { buildDataFile(config.get("build")); exit(0); } if (config.operands().empty()) { std::cerr << "Input file not specified" << std::endl; exit(1); } cif::VERBOSE = config.count("verbose"); if (config.has("log")) { if (config.operands().size() != 2) { std::cerr << "If you specify a log file, you should also specify an output file" << std::endl; exit(1); } std::string logFile = config.get("log"); // open the log file int fd = open(logFile.c_str(), O_CREAT | O_RDWR, 0644); if (fd < 0) throw std::runtime_error("Opening log file " + logFile + " failed: " + strerror(errno)); // redirect stdout and stderr to the log file dup2(fd, STDOUT_FILENO); dup2(fd, STDERR_FILENO); close(fd); } if (config.has("dict")) { for (auto dict : config.get>("dict")) cif::compound_factory::instance().push_dictionary(dict); } // -------------------------------------------------------------------- json data = tortoize_calculate(config.operands().front()); if (config.operands().size() == 2) { std::ofstream of(config.operands().back()); if (not of.is_open()) { std::cerr << "Could not open output file" << std::endl; exit(1); } of << data; } else std::cout << data << std::endl; return 0; } // -------------------------------------------------------------------- // recursively print exception whats: void print_what(const std::exception &e) { std::cerr << e.what() << std::endl; try { std::rethrow_if_nested(e); } catch (const std::exception &nested) { std::cerr << " >> "; print_what(nested); } } int main(int argc, char *argv[]) { int result = -1; try { result = pr_main(argc, argv); } catch (std::exception &ex) { print_what(ex); exit(1); } return result; } tortoize-2.0.16/src/tortoize-server-main.cpp0000664000175000017500000001737015107576705020746 0ustar maartenmaarten/*- * SPDX-License-Identifier: BSD-2-Clause * * Copyright (c) 2025 NKI/AVL, Netherlands Cancer Institute * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * 1. Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer * 2. Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ #include "revision.hpp" #include "tortoize.hpp" #include #include #include #include #include #include #include #include namespace fs = std::filesystem; using json = nlohmann::json; #ifdef _MSC_VER # include // MSVC stdlib.h definitions # define STDIN_FILENO 0 # define STDOUT_FILENO 1 # define STDERR_FILENO 2 #endif // -------------------------------------------------------------------- class tortoize_html_controller : public zeep::http::html_controller { public: tortoize_html_controller() : zeep::http::html_controller("tortoize") { mount("{css,scripts,fonts,images,favicon}/", &tortoize_html_controller::handle_file); mount("{favicon.ico,browserconfig.xml,manifest.json}", &tortoize_html_controller::handle_file); mount("", &tortoize_html_controller::index); } void index(const zeep::http::request &request, const zeep::http::scope &scope, zeep::http::reply &reply) { get_template_processor().create_reply_from_template("index", scope, reply); } }; // -------------------------------------------------------------------- class tortoize_rest_controller : public zeep::http::rest_controller { public: tortoize_rest_controller() : zeep::http::rest_controller("") , m_tempdir(fs::temp_directory_path() / "tortoize-ws") { fs::create_directories(m_tempdir); map_post_request("tortoize", &tortoize_rest_controller::calculate, "data", "dict"); } json calculate(const std::string &file, const std::string &dict) { // First store dictionary, just in case fs::path dictFile; if (not dict.empty()) { dictFile = m_tempdir / ("dict-" + std::to_string(m_next_dict_nr++)); std::ofstream tmpFile(dictFile); tmpFile << dict; cif::compound_factory::instance().push_dictionary(dictFile); } try { // -------------------------------------------------------------------- json data{ { "software", { { "name", "tortoize" }, { "version", kVersionNumber }, { "reference", "Sobolev et al. A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020)" }, { "reference-doi", "https://doi.org/10.1016/j.str.2020.08.005" } } } }; // -------------------------------------------------------------------- struct membuf : public std::streambuf { membuf(char *text, size_t length) { this->setg(text, text, text + length); } } buffer(const_cast(file.data()), file.length()); cif::gzio::istream in(&buffer); cif::file f = cif::pdb::read(in); if (f.empty()) throw std::runtime_error("Invalid mmCIF or PDB file"); std::set models; for (auto r : f.front()["atom_site"]) { if (not r["pdbx_PDB_model_num"].empty()) models.insert(r["pdbx_PDB_model_num"].as()); } if (models.empty()) models.insert(0); for (auto model : models) { cif::mm::structure structure(f, model); data["model"][std::to_string(model)] = calculateZScores(structure); } if (not dictFile.empty()) { cif::compound_factory::instance().pop_dictionary(); fs::remove(dictFile); } return data; } catch (...) { std::error_code ec; if (not dictFile.empty()) { cif::compound_factory::instance().pop_dictionary(); fs::remove(dictFile); } throw; } } fs::path m_tempdir; size_t m_next_dict_nr = 1; }; int start_server(int argc, char *argv[]) { using namespace std::literals; namespace zh = zeep::http; cif::compound_factory::init(true); int result = 0; auto &config = mcfp::config::instance(); config.init("tortoize server [options] start|stop|status|reload", mcfp::make_option("help,h", "Display help message"), mcfp::make_option("version", "Print version"), mcfp::make_option("verbose,v", "verbose output"), mcfp::make_option("address", "0.0.0.0", "External address"), mcfp::make_option("port", 10350, "Port to listen to"), mcfp::make_option("user,u", "www-data", "User to run the daemon"), mcfp::make_option("no-daemon,F", "Do not fork into background")); config.parse(argc, argv); // -------------------------------------------------------------------- if (config.has("version")) { write_version_string(std::cout, config.has("verbose")); exit(0); } if (config.has("help")) { std::cout << config << std::endl; exit(0); } if (config.operands().empty()) { std::cerr << "Missing command, should be one of start, stop, status or reload" << std::endl; exit(1); } cif::VERBOSE = config.count("verbose"); std::string user = config.get("user"); std::string address = config.get("address"); uint16_t port = config.get("port"); zh::daemon server([&]() { auto s = new zeep::http::server(); #if DEBUG s->set_template_processor(new zeep::http::file_based_html_template_processor("docroot")); #else s->set_template_processor(new zeep::http::rsrc_based_html_template_processor()); #endif s->add_controller(new tortoize_rest_controller()); s->add_controller(new tortoize_html_controller()); return s; }, "tortoized"); std::string command = config.operands().front(); if (command == "start") { std::cout << "starting server at http://" << address << ':' << port << '/' << std::endl; if (config.has("no-daemon")) result = server.run_foreground(address, port); else result = server.start(address, port, 2, 2, user); // server.start(vm.count("no-daemon"), address, port, 2, user); // // result = daemon::start(vm.count("no-daemon"), port, user); } else if (command == "stop") result = server.stop(); else if (command == "status") result = server.status(); else if (command == "reload") result = server.reload(); else { std::cerr << "Invalid command" << std::endl; result = 1; } return result; } // -------------------------------------------------------------------- // recursively print exception whats: void print_what(const std::exception &e) { std::cerr << e.what() << std::endl; try { std::rethrow_if_nested(e); } catch (const std::exception &nested) { std::cerr << " >> "; print_what(nested); } } int main(int argc, char *argv[]) { int result = -1; try { result = start_server(argc, argv); } catch (std::exception &ex) { print_what(ex); exit(1); } return result; } tortoize-2.0.16/src/tortoize.cpp0000664000175000017500000006372215107576705016522 0ustar maartenmaarten/*- * SPDX-License-Identifier: BSD-2-Clause * * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * 1. Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer * 2. Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ #include "tortoize.hpp" #include "revision.hpp" #include #include #include namespace fs = std::filesystem; using json = nlohmann::json; // -------------------------------------------------------------------- // simple integer compression, based somewhat on MRS code class OBitStream { public: OBitStream(std::vector &buffer) : m_buffer(buffer) { m_buffer.push_back(0); } OBitStream(const OBitStream &) = delete; OBitStream &operator=(const OBitStream &) = delete; void writebit(bool bit) { if (bit) m_buffer.back() |= 1 << m_bitOffset; if (--m_bitOffset < 0) { m_buffer.push_back(0); m_bitOffset = 7; } } // write fixed size void write(uint32_t value, int bits) { while (bits-- > 0) { if (value & (1UL << bits)) m_buffer.back() |= 1 << m_bitOffset; if (--m_bitOffset < 0) { m_buffer.push_back(0); m_bitOffset = 7; } } } void sync() { writebit(0); while (m_bitOffset != 7) writebit(1); } const uint8_t *data() const { return m_buffer.data(); } size_t size() const { return m_buffer.size(); } friend void WriteArray(OBitStream &bs, const std::vector &data); private: std::vector &m_buffer; int m_bitOffset = 7; }; class IBitStream { public: IBitStream(const uint8_t *data) : m_data(data) , m_byte(*m_data++) , m_bitOffset(7) { } IBitStream(const OBitStream &bits) : IBitStream(bits.data()) { } IBitStream(const IBitStream &) = delete; IBitStream &operator=(const IBitStream &) = delete; uint32_t read(int bc) { uint32_t result = 0; while (bc > 0) { static const uint8_t kM[] = { 0x00, 0x01, 0x03, 0x07, 0x0F, 0x1F, 0x3F, 0x7F, 0xFF }; int bw = m_bitOffset + 1; if (bw > bc) bw = bc; m_bitOffset -= bw; result = result << bw | (kM[bw] & (m_byte >> (m_bitOffset + 1))); if (m_bitOffset < 0) { m_byte = *m_data++; m_bitOffset = 7; } bc -= bw; } return result; } friend std::vector ReadArray(IBitStream &bs); private: const uint8_t *m_data; uint8_t m_byte; int m_bitOffset; }; // -------------------------------------------------------------------- // Arrays // This is a simplified version of the array compression routines in MRS // Only supported datatype is uint32_t and only supported width it 24 bit. struct Selector { int32_t databits; uint32_t span; } const kSelectors[16] = { { 0, 1 }, { -4, 1 }, { -2, 1 }, { -2, 2 }, { -1, 1 }, { -1, 2 }, { -1, 4 }, { 0, 1 }, { 0, 2 }, { 0, 4 }, { 1, 1 }, { 1, 2 }, { 1, 4 }, { 2, 1 }, { 2, 2 }, { 4, 1 } }; // store ints of at most 24 bits, should be enough. const uint32_t kStartWidth = 8, kMaxWidth = 24; inline uint32_t bitWidth(uint32_t v) { uint32_t result = 0; while (v > 0) { v >>= 1; ++result; } return result; } void CompressSimpleArraySelector(OBitStream &inBits, const std::vector &inArray) { int32_t width = kStartWidth; int32_t bn[4]; uint32_t dv[4]; uint32_t bc = 0; auto a = inArray.begin(), e = inArray.end(); while (a != e or bc > 0) { while (bc < 4 and a != e) { dv[bc] = *a++; bn[bc] = bitWidth(dv[bc]); ++bc; } uint32_t s = 0; int32_t c = bn[0] - kMaxWidth; for (uint32_t i = 1; i < 16; ++i) { if (kSelectors[i].span > bc) continue; int32_t w = width + kSelectors[i].databits; if (static_cast(w) > kMaxWidth) continue; bool fits = true; int32_t waste = 0; switch (kSelectors[i].span) { case 4: fits = fits and bn[3] <= w; waste += w - bn[3]; [[fallthrough]]; case 3: fits = fits and bn[2] <= w; waste += w - bn[2]; [[fallthrough]]; case 2: fits = fits and bn[1] <= w; waste += w - bn[1]; [[fallthrough]]; case 1: fits = fits and bn[0] <= w; waste += w - bn[0]; } if (fits == false) continue; int32_t n = (kSelectors[i].span - 1) * 4 - waste; if (n > c) { s = i; c = n; } } if (s == 0) width = kMaxWidth; else width += kSelectors[s].databits; uint32_t n = kSelectors[s].span; inBits.write(s, 4); if (width > 0) { for (uint32_t i = 0; i < n; ++i) inBits.write(dv[i], width); } bc -= n; if (bc > 0) { for (uint32_t i = 0; i < (4 - n); ++i) { bn[i] = bn[i + n]; dv[i] = dv[i + n]; } } } } void DecompressSimpleArraySelector(IBitStream &inBits, std::vector &outArray) { uint32_t width = kStartWidth; uint32_t span = 0; // The array should be initialized to the expected size! auto size = outArray.size(); auto a = outArray.begin(); while (size-- > 0) { if (span == 0) { uint32_t selector = inBits.read(4); span = kSelectors[selector].span; if (selector == 0) width = kMaxWidth; else width += kSelectors[selector].databits; } if (width > 0) *a++ = inBits.read(width); else *a++ = 0; --span; } } // -------------------------------------------------------------------- enum class SecStrType : char { helix = 'H', strand = 'E', other = '.', cis = 'c', prepro = 'p' }; std::ostream &operator<<(std::ostream &os, SecStrType ss) { switch (ss) { case SecStrType::helix: os << "helix"; break; case SecStrType::strand: os << "strand"; break; case SecStrType::other: os << "other"; break; case SecStrType::cis: os << "cis"; break; case SecStrType::prepro: os << "prepro"; break; } return os; } std::string to_string(SecStrType ss) { switch (ss) { case SecStrType::helix: return "helix"; break; case SecStrType::strand: return "strand"; break; case SecStrType::other: return "other"; break; case SecStrType::cis: return "cis"; break; case SecStrType::prepro: return "prepro"; break; } throw std::runtime_error("Invalid sec structure"); } // -------------------------------------------------------------------- // The header for the data blocks as written in de resource struct StoredData { char aa[3]; SecStrType ss; float mean, mean_vs_random, sd, sd_vs_random, binSpacing; uint32_t offset; // offset into compressed data area }; class Data { friend class DataTable; public: Data(Data &&d) : aa(d.aa) , ss(d.ss) , mean(d.mean) , sd(d.sd) , mean_vs_random(d.mean_vs_random) , sd_vs_random(d.sd_vs_random) , binSpacing(d.binSpacing) , counts(move(d.counts)) , dim(d.dim) , d2(d.d2) { } Data(const Data &) = delete; Data &operator=(const Data &) = delete; Data(const char *type, const std::string &aa, SecStrType ss, std::istream &is); Data(bool torsion, const StoredData &data, const uint8_t *bits); void store(StoredData &data, std::vector &databits); float interpolatedCount(float phi, float a2) const; float zscore(float a1, float a2) const { return (interpolatedCount(a1, a2) - mean) / sd; } void dump() const { for (size_t i = 0; i < counts.size(); ++i) { float a1, a2; std::tie(a1, a2) = angles(i); std::cout << a1 << ' ' << a2 << ' ' << counts[i] << std::endl; } } private: std::string aa; SecStrType ss; float mean, sd, mean_vs_random, sd_vs_random; float binSpacing; std::vector counts; // calculated size_t dim; bool d2; float count(size_t a1Ix, size_t a2Ix) const { a1Ix %= dim; a2Ix %= dim; return static_cast(d2 ? counts.at(a1Ix * dim + a2Ix) : counts.at(a1Ix)); } size_t index(float a1, float a2 = 0) const { size_t x = 0, y = 0; if (d2) { x = static_cast((a1 + 180) / binSpacing); y = static_cast((a2 + 180) / binSpacing); } else y = static_cast((a1 + 180) / binSpacing); return x * static_cast(std::rint(360 / binSpacing)) + y; } std::tuple angles(size_t index) const { size_t x = index / dim; size_t y = index % dim; return std::make_tuple(x * binSpacing - 180, y * binSpacing - 180); } }; Data::Data(const char *type, const std::string &aa, SecStrType ss, std::istream &is) : aa(aa) , ss(ss) { // example: // 14400 bins, aver 19.2878, sd 15.4453, binspacing 3 // torsion vs random: 2.0553 2.8287 static const std::regex kRX1(R"((\d+) bins, aver ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?), sd ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?), binspacing ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?))"), kRX2(R"((torsion|rama) vs random: ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?) ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?))"); std::string line; getline(is, line); d2 = strcmp(type, "torsion") != 0 or std::set{ "CYS", "SER", "THR", "VAL" }.count(aa) == 0; std::smatch m; if (not std::regex_match(line, m, kRX1)) throw std::runtime_error("Invalid file"); size_t nBins = stoi(m[1]); mean = stof(m[2]); sd = stof(m[3]); binSpacing = stof(m[4]); dim = static_cast(360 / binSpacing); if ((d2 and nBins != dim * dim) or (not d2 and nBins != dim)) throw std::runtime_error("Unexpected number of bins"); counts.resize(nBins); getline(is, line); if (not std::regex_match(line, m, kRX2) or m[1] != type) throw std::runtime_error("Invalid file"); mean_vs_random = stof(m[2]); sd_vs_random = stof(m[3]); for (size_t i = 0; i < nBins; ++i) { float a1 = 0, a2 = 0; uint32_t count; if (d2) is >> a1 >> a2 >> count; else is >> a1 >> count; if (is.eof()) throw std::runtime_error("truncated file?"); counts.at(index(a1, a2)) = count; } } Data::Data(bool torsion, const StoredData &data, const uint8_t *databits) { aa.assign(data.aa, data.aa + 3); ss = data.ss; mean = data.mean; mean_vs_random = data.mean_vs_random; sd = data.sd; sd_vs_random = data.sd_vs_random; binSpacing = data.binSpacing; d2 = not torsion or std::set{ "CYS", "SER", "THR", "VAL" }.count(aa) == 0; size_t nBins = static_cast(360 / binSpacing); dim = nBins; if (d2) nBins *= nBins; counts.insert(counts.begin(), nBins, 0); IBitStream bits(databits + data.offset); DecompressSimpleArraySelector(bits, counts); } void Data::store(StoredData &data, std::vector &databits) { assert(aa.length() == 3); copy(aa.begin(), aa.end(), data.aa); data.ss = ss; data.mean = mean; data.sd = sd; data.mean_vs_random = mean_vs_random; data.sd_vs_random = sd_vs_random; data.offset = static_cast(databits.size()); data.binSpacing = binSpacing; OBitStream bits(databits); CompressSimpleArraySelector(bits, counts); bits.sync(); } float Data::interpolatedCount(float a1, float a2) const { const size_t N = dim; float result; if (d2) { size_t a1FloorIx = static_cast(N * (a1 + 180) / 360); size_t a2FloorIx = static_cast(N * (a2 + 180) / 360); size_t a1CeilIx = (a1FloorIx + 1); size_t a2CeilIx = (a2FloorIx + 1); float a1FloorAngle = (a1FloorIx * 360.0f) / N - 180; float a2FloorAngle = (a2FloorIx * 360.0f) / N - 180; float a1CeilAngle = (a1CeilIx * 360.0f) / N - 180; float a2CeilAngle = (a2CeilIx * 360.0f) / N - 180; float a1Factor = a1CeilIx > a1FloorIx ? (a1 - a1FloorAngle) / (a1CeilAngle - a1FloorAngle) : 1; float a2Factor = a2CeilIx > a2FloorIx ? (a2 - a2FloorAngle) / (a2CeilAngle - a2FloorAngle) : 1; float c1 = count(a1FloorIx, a2FloorIx) + (count(a1CeilIx, a2FloorIx) - count(a1FloorIx, a2FloorIx)) * a1Factor; float c2 = count(a1FloorIx, a2CeilIx) + (count(a1CeilIx, a2CeilIx) - count(a1FloorIx, a2CeilIx)) * a1Factor; result = c1 + (c2 - c1) * a2Factor; } else { size_t a1FloorIx = static_cast(N * (a1 + 180) / 360); size_t a1CeilIx = (a1FloorIx + 1); float a1FloorAngle = (a1FloorIx * 360.0f) / N - 180; float a1CeilAngle = (a1CeilIx * 360.0f) / N - 180; float a1Factor = a1CeilIx > a1FloorIx ? (a1 - a1FloorAngle) / (a1CeilAngle - a1FloorAngle) : 1; result = count(a1FloorIx, 0) + (count(a1CeilIx, 0) - count(a1FloorIx, 0)) * a1Factor; } return result; } void buildDataFile(const fs::path &dir) { using namespace std::literals; if constexpr (std::endian::native == std::endian::big) throw std::logic_error("Sorry, this code works on little endian machines only"); // first read the global mean and sd float mean_torsion, sd_torsion, mean_ramachandran, sd_ramachandran; std::ifstream in(dir / "zscores_proteins.txt"); std::string line; const std::regex krx(R"((Rama|Rota): average ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?), sd ([-+]?\d+(?:\.\d+)?(?:[eE][-+]?\d+)?))"); while (getline(in, line)) { std::smatch m; if (not std::regex_match(line, m, krx)) continue; if (m[1] == "Rama") { mean_ramachandran = stof(m[2]); sd_ramachandran = stof(m[3]); } else { mean_torsion = stof(m[2]); sd_torsion = stof(m[3]); } } std::vector data; std::vector bits; // first ramachandran counts for (auto aa : cif::compound_factory::kAAMap) { for (std::pair ss : { std::make_pair(SecStrType::helix, "helix"), std::make_pair(SecStrType::strand, "strand"), std::make_pair(SecStrType::other, "other") }) { auto p = dir / ("rama_count_"s + ss.second + '_' + aa.first + ".txt"); if (not fs::exists(p)) continue; std::ifstream f(p); Data d("rama", aa.first, ss.first, f); StoredData sd = {}; d.store(sd, bits); data.push_back(sd); } } for (std::tuple ss : { std::make_tuple(SecStrType::cis, "PRO", "cis_PRO"), std::make_tuple(SecStrType::prepro, "***", "prepro_all_noGIV"), std::make_tuple(SecStrType::prepro, "GLY", "prepro_GLY"), std::make_tuple(SecStrType::prepro, "IV_", "prepro_ILEVAL") }) { auto p = dir / ("rama_count_"s + std::get<2>(ss) + ".txt"); if (not fs::exists(p)) continue; std::ifstream f(p); Data d("rama", std::get<1>(ss), std::get<0>(ss), f); StoredData sd = {}; d.store(sd, bits); data.push_back(sd); } data.push_back({}); if (fs::exists("rama-data.bin")) fs::remove("rama-data.bin"); std::ofstream out("rama-data.bin", std::ios::binary); if (not out.is_open()) throw std::runtime_error("Could not create rama-data.bin file"); out.write(reinterpret_cast(&mean_ramachandran), sizeof(mean_ramachandran)); out.write(reinterpret_cast(&sd_ramachandran), sizeof(sd_ramachandran)); out.write(reinterpret_cast(data.data()), data.size() * sizeof(StoredData)); out.write(reinterpret_cast(bits.data()), bits.size()); out.close(); data.clear(); bits.clear(); // next torsion counts for (auto aa : cif::compound_factory::kAAMap) { for (std::pair ss : { std::make_pair(SecStrType::helix, "helix"), std::make_pair(SecStrType::strand, "strand"), std::make_pair(SecStrType::other, "other") }) { auto p = dir / ("torsion_count_"s + ss.second + '_' + aa.first + ".txt"); if (not fs::exists(p)) continue; std::ifstream f(p); Data d("torsion", aa.first, ss.first, f); StoredData sd = {}; d.store(sd, bits); data.push_back(sd); } } data.push_back({}); if (fs::exists("torsion-data.bin")) fs::remove("torsion-data.bin"); out.open("torsion-data.bin", std::ios::binary); if (not out.is_open()) throw std::runtime_error("Could not create torsion-data.bin file"); out.write(reinterpret_cast(&mean_torsion), sizeof(mean_torsion)); out.write(reinterpret_cast(&sd_torsion), sizeof(sd_torsion)); out.write(reinterpret_cast(data.data()), data.size() * sizeof(StoredData)); out.write(reinterpret_cast(bits.data()), bits.size()); out.close(); } // -------------------------------------------------------------------- class DataTable { public: static DataTable &instance() { static DataTable sInstance; return sInstance; } const Data &loadTorsionData(const std::string &aa, SecStrType ss) const; const Data &loadRamachandranData(const std::string &aa, SecStrType ss) const; float mean_torsion() const { return m_mean_torsion; } float sd_torsion() const { return m_sd_torsion; } float mean_ramachandran() const { return m_mean_ramachandran; } float sd_ramachandran() const { return m_sd_ramachandran; } private: DataTable(const DataTable &) = delete; DataTable &operator=(const DataTable &) = delete; DataTable(); void load(const char *name, std::vector &table, float &mean, float &sd); std::vector m_torsion, m_ramachandran; float m_mean_torsion, m_sd_torsion, m_mean_ramachandran, m_sd_ramachandran; }; DataTable::DataTable() { load("torsion-data.bin", m_torsion, m_mean_torsion, m_sd_torsion); load("rama-data.bin", m_ramachandran, m_mean_ramachandran, m_sd_ramachandran); } const Data &DataTable::loadTorsionData(const std::string &aa, SecStrType ss) const { auto i = find_if(m_torsion.begin(), m_torsion.end(), [aa, ss](auto &d) { return d.aa == aa and d.ss == ss; }); if (i == m_torsion.end()) throw std::runtime_error("Data missing for aa = " + aa + " and ss = '" + static_cast(ss) + '\''); return *i; } const Data &DataTable::loadRamachandranData(const std::string &aa, SecStrType ss) const { std::vector::const_iterator i; switch (ss) { case SecStrType::cis: i = find_if(m_ramachandran.begin(), m_ramachandran.end(), [](auto &d) { return d.ss == SecStrType::cis and d.aa == "PRO"; }); break; case SecStrType::prepro: i = find_if(m_ramachandran.begin(), m_ramachandran.end(), [aa](auto &d) { bool result = false; if (d.ss == SecStrType::prepro) { if (aa == "GLY") result = d.aa == "GLY"; else if (aa == "ILE" or aa == "VAL") result = d.aa == "IV_"; else result = d.aa == "***"; } return result; }); break; default: i = find_if(m_ramachandran.begin(), m_ramachandran.end(), [aa, ss](auto &d) { return d.aa == aa and d.ss == ss; }); break; } if (i == m_ramachandran.end()) throw std::runtime_error("Data missing for aa = " + aa + " and ss = '" + static_cast(ss) + '\''); return *i; } template void byteswap(T &v) { T result; char *pv = (char *)&v; char *presult = (char *)&result; int size = sizeof(T); for (int i = 0; i < size; i++) presult[size - 1 - i] = pv[i]; v = result; } void DataTable::load(const char *name, std::vector &table, float &mean, float &sd) { using namespace std::literals; auto rfd = cif::load_resource(name); if (not rfd) throw std::runtime_error("Missing resource "s + name); rfd->seekg(0, rfd->end); auto size = rfd->tellg(); rfd->seekg(0, rfd->beg); float *fv = new float[size / sizeof(float) + 1]; rfd->read(reinterpret_cast(fv), size); mean = fv[0]; sd = fv[1]; StoredData *data = reinterpret_cast(fv + 2); if constexpr (std::endian::native == std::endian::big) { byteswap(mean); byteswap(sd); } size_t ix = 0; while (data[ix].aa[0] != 0) ++ix; size_t n = ix; const uint8_t *bits = reinterpret_cast(fv + 2) + (n + 1) * sizeof(StoredData); for (ix = 0; ix < n; ++ix) { if constexpr (std::endian::native == std::endian::big) { byteswap(data[ix].mean); byteswap(data[ix].mean_vs_random); byteswap(data[ix].sd); byteswap(data[ix].sd_vs_random); byteswap(data[ix].binSpacing); byteswap(data[ix].offset); } table.emplace_back(strcmp(name, "torsion-data.bin") == 0, data[ix], bits); } } // -------------------------------------------------------------------- float jackknife(const std::vector &zScorePerResidue) { // jackknife variance estimate, see: https://en.wikipedia.org/wiki/Jackknife_resampling const size_t N = zScorePerResidue.size(); double zScoreSum = accumulate(zScorePerResidue.begin(), zScorePerResidue.end(), 0.0); std::vector scores(N); DataTable &tbl = DataTable::instance(); double scoreSum = 0; for (size_t i = 0; i < zScorePerResidue.size(); ++i) { double score = (zScoreSum - zScorePerResidue[i]) / (N - 1); score = (score - tbl.mean_ramachandran()) / tbl.sd_ramachandran(); scores[i] = score; scoreSum += score; } double avg = scoreSum / N; double sumD = accumulate(scores.begin(), scores.end(), 0.0, [avg](double a, double z) { return a + (z - avg) * (z - avg); }); return static_cast(std::sqrt((N - 1) * sumD / N)); } // -------------------------------------------------------------------- json calculateZScores(const cif::mm::structure &structure) { dssp dssp(structure, 3, false); auto &tbl = DataTable::instance(); double ramaZScoreSum = 0; size_t ramaZScoreCount = 0; double torsZScoreSum = 0; size_t torsZScoreCount = 0; json residues; std::vector ramaZScorePerResidue, torsZScorePerResidue; for (auto &poly : structure.polymers()) { for (size_t i = 1; i + 1 < poly.size(); ++i) { auto &res = poly[i]; auto phi = res.phi(); auto psi = res.psi(); if (phi == 360 or psi == 360) continue; std::string aa = res.get_compound_id(); json residue = { { "asymID", res.get_asym_id() }, { "seqID", res.get_seq_id() }, { "compID", aa }, { "pdb", { { "strandID", res.get_pdb_strand_id() }, { "seqNum", std::stoi(res.get_pdb_seq_num()) }, { "compID", aa }, { "insCode", res.get_pdb_ins_code() } } } }; // remap some common modified amino acids if (aa == "MSE") { if (cif::VERBOSE > 1) std::cerr << "Replacing MSE with MET" << std::endl; aa = "MET"; } else if (aa == "HYP") { if (cif::VERBOSE > 1) std::cerr << "Replacing HYP with PRO" << std::endl; aa = "PRO"; } else if (aa == "ASX") { if (cif::VERBOSE > 1) std::cerr << "Replacing ASX with ASP" << std::endl; aa = "ASP"; } else if (aa == "GLX") { if (cif::VERBOSE > 1) std::cerr << "Replacing GLX with GLU" << std::endl; aa = "GLU"; } else if (not cif::compound_factory::instance().kAAMap.count(aa)) { if (cif::VERBOSE > 0) std::cerr << "Replacing " << aa << " with ALA" << std::endl; aa = "ALA"; } SecStrType tors_ss, rama_ss; try { switch (dssp[{ res.get_asym_id(), res.get_seq_id() }].type()) { case dssp::structure_type::Alphahelix: tors_ss = SecStrType::helix; break; case dssp::structure_type::Strand: tors_ss = SecStrType::strand; break; default: tors_ss = SecStrType::other; break; } } catch (const std::out_of_range &e) { if (cif::VERBOSE > 0) std::cerr << "Residue " << res << " is missing in DSSP" << std::endl; continue; } if (aa != "PRO" and poly[i + 1].get_compound_id() == "PRO") rama_ss = SecStrType::prepro; else if (aa == "PRO" && res.is_cis()) rama_ss = SecStrType::cis; else rama_ss = tors_ss; // TODO: #pragma warning "todo" (but the question now is, what is here to do???) auto &rd = tbl.loadRamachandranData(aa, rama_ss); auto zr = rd.zscore(phi, psi); residue["ramachandran"] = { { "ss-type", to_string(rama_ss) }, { "z-score", zr } }; ramaZScorePerResidue.push_back(zr); ramaZScoreSum += zr; ++ramaZScoreCount; try { float zt = nanf("1"); auto chiCount = res.nr_of_chis(); if (chiCount) { float chi1 = res.chi(0); float chi2 = chiCount > 1 ? res.chi(1) : 0; auto &td = tbl.loadTorsionData(aa, tors_ss); zt = td.zscore(chi1, chi2); torsZScoreSum += zt; ++torsZScoreCount; torsZScorePerResidue.push_back(zt); residue["torsion"] = { { "ss-type", to_string(tors_ss) }, { "z-score", zt } }; } } catch (const std::exception &e) { if (cif::VERBOSE > 0) std::cerr << e.what() << '\n'; } residues.push_back(residue); } } float ramaVsRand = static_cast(ramaZScoreSum / ramaZScoreCount); float torsVsRand = static_cast(torsZScoreSum / torsZScoreCount); float jackknifeRama = jackknife(ramaZScorePerResidue); float jackknifeTors = jackknife(torsZScorePerResidue); return { { "ramachandran-z", ((ramaVsRand - tbl.mean_ramachandran()) / tbl.sd_ramachandran()) }, { "ramachandran-jackknife-sd", jackknifeRama }, { "torsion-z", ((torsVsRand - tbl.mean_torsion()) / tbl.sd_torsion()) }, { "torsion-jackknife-sd", jackknifeTors }, { "residues", residues }, }; } // -------------------------------------------------------------------- json tortoize_calculate(const fs::path &xyzin) { json data{ { "software", { { "name", "tortoize" }, { "version", kVersionNumber }, { "reference", "Sobolev et al. A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020)" }, { "reference-doi", "https://doi.org/10.1016/j.str.2020.08.005" } } } }; // -------------------------------------------------------------------- cif::file f = cif::pdb::read(xyzin); if (f.empty()) throw std::runtime_error("Invalid or empty mmCIF/PDB file"); std::set models; for (auto r : f.front()["atom_site"]) { if (not r["pdbx_PDB_model_num"].empty()) models.insert(r["pdbx_PDB_model_num"].as()); } if (models.empty()) models.insert(0); for (auto model : models) { cif::mm::structure structure(f, model); data["model"][std::to_string(model)] = calculateZScores(structure); } return data; }tortoize-2.0.16/src/tortoize.hpp0000664000175000017500000000320215107576705016512 0ustar maartenmaarten/*- * SPDX-License-Identifier: BSD-2-Clause * * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * 1. Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer * 2. Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ #include #include void buildDataFile(const std::filesystem::path &dir); nlohmann::json calculateZScores(const cif::mm::structure& structure); nlohmann::json tortoize_calculate(const std::filesystem::path &xyzin); tortoize-2.0.16/test/0000775000175000017500000000000015107576705014315 5ustar maartenmaartentortoize-2.0.16/test/1cbs.cif.gz0000664000175000017500000011047315107576705016255 0ustar 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"A" }, "ramachandran": { "ss-type": "strand", "z-score": 0.39766 }, "seqID": 130, "torsion": { "ss-type": "strand", "z-score": -1.61867 } }, { "asymID": "A", "compID": "THR", "pdb": { "compID": "THR", "insCode": "", "seqNum": 131, "strandID": "A" }, "ramachandran": { "ss-type": "strand", "z-score": 1.14755 }, "seqID": 131, "torsion": { "ss-type": "strand", "z-score": 0.546349 } }, { "asymID": "A", "compID": "ARG", "pdb": { "compID": "ARG", "insCode": "", "seqNum": 132, "strandID": "A" }, "ramachandran": { "ss-type": "strand", "z-score": 1.60543 }, "seqID": 132, "torsion": { "ss-type": "strand", "z-score": -1.22656 } }, { "asymID": "A", "compID": "VAL", "pdb": { "compID": "VAL", "insCode": "", "seqNum": 133, "strandID": "A" }, "ramachandran": { "ss-type": "strand", "z-score": 0.293087 }, "seqID": 133, "torsion": { "ss-type": "strand", "z-score": -0.367003 } }, { "asymID": "A", "compID": "TYR", "pdb": { "compID": "TYR", "insCode": "", "seqNum": 134, "strandID": "A" }, "ramachandran": { "ss-type": "strand", "z-score": -0.343262 }, "seqID": 134, "torsion": { "ss-type": "strand", "z-score": -0.937519 } }, { "asymID": "A", "compID": "VAL", "pdb": { "compID": "VAL", "insCode": "", "seqNum": 135, "strandID": "A" }, "ramachandran": { "ss-type": "strand", "z-score": -0.797506 }, "seqID": 135, "torsion": { "ss-type": "strand", "z-score": -1.44949 } }, { "asymID": "A", "compID": "ARG", "pdb": { "compID": "ARG", "insCode": "", "seqNum": 136, "strandID": "A" }, "ramachandran": { "ss-type": "strand", "z-score": -0.970361 }, "seqID": 136, "torsion": { "ss-type": "strand", "z-score": -0.867345 } } ], "torsion-jackknife-sd": 0.813399, "torsion-z": -0.796933 } }, "software": { "name": "tortoize", "reference": "Sobolev et al. A Global Ramachandran Score Identifies Protein Structures with Unlikely Stereochemistry, Structure (2020)", "reference-doi": "https://doi.org/10.1016/j.str.2020.08.005", "version": "2.0.7" } } tortoize-2.0.16/test/CMakeLists.txt0000664000175000017500000000125015107576705017053 0ustar maartenmaartenfind_or_fetch_package(Catch2 VERSION 3 GIT_REPOSITORY https://github.com/catchorg/Catch2.git GIT_TAG v3.4.0) add_executable(tortoize-unit-test ${PROJECT_SOURCE_DIR}/test/tortoize-unit-test.cpp ${PROJECT_SOURCE_DIR}/src/tortoize.cpp) target_compile_definitions(tortoize-unit-test PUBLIC NOMINMAX=1) target_include_directories(tortoize-unit-test PRIVATE ${PROJECT_SOURCE_DIR}/src ${PROJECT_BINARY_DIR}) target_link_libraries(tortoize-unit-test dssp::dssp cifpp::cifpp Catch2::Catch2) add_test(NAME tortoize-unit-test COMMAND $ --data-dir ${PROJECT_SOURCE_DIR}/test) if(USE_RSRC) mrc_target_resources(tortoize-unit-test ${RESOURCES}) endif() tortoize-2.0.16/test/tortoize-unit-test.cpp0000664000175000017500000000724515107576705020642 0ustar maartenmaarten/*- * SPDX-License-Identifier: BSD-2-Clause * * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * 1. Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer * 2. Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ #include #include "tortoize.hpp" #include #include namespace fs = std::filesystem; using json = nlohmann::json; // -------------------------------------------------------------------- // -------------------------------------------------------------------- fs::path gTestDir = fs::current_path(); int main(int argc, char *argv[]) { Catch::Session session; // There must be exactly one instance // Build a new parser on top of Catch2's #if CATCH22 using namespace Catch::clara; #else // Build a new parser on top of Catch2's using namespace Catch::Clara; #endif auto cli = session.cli() // Get Catch2's command line parser | Opt(gTestDir, "data-dir") // bind variable to a new option, with a hint string ["-D"]["--data-dir"] // the option names it will respond to ("The directory containing the data files") // description string for the help output | Opt(cif::VERBOSE, "verbose")["-v"]["--cif-verbose"]("Flag for cif::VERBOSE"); // Now pass the new composite back to Catch2 so it uses that session.cli(cli); // Let Catch2 (using Clara) parse the command line int returnCode = session.applyCommandLine(argc, argv); if (returnCode != 0) // Indicates a command line error return returnCode; cif::add_data_directory(gTestDir / ".." / "rsrc"); return session.run(); } // -------------------------------------------------------------------- TEST_CASE("first_test") { auto a = tortoize_calculate(gTestDir / "1cbs.cif.gz"); std::ifstream bf(gTestDir / "1cbs.json"); json b = nlohmann::json::parse(bf); auto ma = a["model"]["1"]; auto mb = b["model"]["1"]; CHECK_THAT(ma["ramachandran-jackknife-sd"].template get(), Catch::Matchers::WithinRel(mb["ramachandran-jackknife-sd"].template get(), 0.1)); CHECK_THAT(ma["ramachandran-z"].template get(), Catch::Matchers::WithinRel(mb["ramachandran-z"].template get(), 0.1)); CHECK_THAT(ma["torsion-jackknife-sd"].template get(), Catch::Matchers::WithinRel(mb["torsion-jackknife-sd"].template get(), 0.1)); CHECK_THAT(ma["torsion-z"].template get(), Catch::Matchers::WithinRel(mb["torsion-z"].template get(), 0.1)); }tortoize-2.0.16/torsion-data.bin0000664000175000017500000000004415107576705016432 0ustar maartenmaartentortoize-2.0.16/tortoized.service.in0000664000175000017500000000044615107576705017354 0ustar maartenmaarten[Unit] Description=The diricore web service After=network.target Wants=network-online.target [Service] Restart=on-failure Type=forking PIDFile=@TORTOIZED_PID@ ExecStart=@TORTOIZED_EXE@ start ExecReload=@TORTOIZED_EXE@ reload ExecStop=@TORTOIZED_EXE@ stop [Install] WantedBy=multi-user.target tortoize-2.0.16/webapp/0000775000175000017500000000000015107576705014614 5ustar maartenmaartentortoize-2.0.16/webapp/index.js0000664000175000017500000000347515107576705016272 0ustar maartenmaartenimport "core-js/stable"; import "regenerator-runtime/runtime"; import bsCustomFileInput from 'bs-custom-file-input'; class Tortoize { constructor(form) { this.form = document.forms['tortoize-form']; this.table = document.getElementById('tortoize-table'); this.alert = document.getElementById('tortoize-alert'); this.form.addEventListener('submit', (evt) => this.handleSubmit(evt)); this.alert.classList.add('invisible'); } handleSubmit(event) { if (event) event.preventDefault(); const data = new FormData(this.form); this.table.style.display = 'none'; this.alert.classList.add('invisible'); let wasOK; fetch('tortoize', { credentials: 'include', method: 'post', body: data }).then(r => { wasOK = r.ok; return r.json(); }).then(r => { // console.log(r); if (r.model) this.process(r.model); else if (r.error) throw r.error; else throw 'Reply does not contain data'; }).catch(err => { console.log(err); this.alert.textContent = `Could not calculate rama z-score: ${err}`; this.alert.classList.remove('invisible'); }); } process(model) { const tbody = this.table.querySelector('tbody'); [...tbody.querySelectorAll('tr')].forEach(row => tbody.removeChild(row)); for (const [id, data] of Object.entries(model)) { const row = document.createElement("tr"); const tdid = document.createElement("td"); tdid.textContent = id; row.appendChild(tdid); for (const f of ['ramachandran', 'torsion']) { const td = document.createElement('td'); td.textContent = (+data[`${f}-z`]).toFixed(2) + " ± " + (+data[`${f}-jackknife-sd`]).toFixed(2); row.appendChild(td); } tbody.appendChild(row); } this.table.style.display = 'unset'; } } window.addEventListener('load', () => { bsCustomFileInput.init(); new Tortoize(); });tortoize-2.0.16/webpack.config.js0000664000175000017500000000460315107576705016557 0ustar maartenmaartenconst MiniCssExtractPlugin = require('mini-css-extract-plugin'); const { CleanWebpackPlugin } = require('clean-webpack-plugin'); const webpack = require('webpack'); const TerserPlugin = require('terser-webpack-plugin'); const UglifyJsPlugin = require('uglifyjs-webpack-plugin'); const path = require('path'); const SCRIPTS = path.resolve(__dirname, "webapp"); const SCSS = path.resolve(__dirname, "scss"); const DEST = path.resolve(__dirname, "docroot/scripts"); module.exports = (env) => { const PRODUCTION = env != null && env.PRODUCTION; const webpackConf = { entry: { 'pdb-redo-style': path.resolve(SCSS, "pdb-redo-bootstrap.scss"), 'index': path.resolve(SCRIPTS, 'index.js') }, output: { path: DEST, clean: true }, module: { rules: [ { test: /\.js/, exclude: /node_modules/, use: { loader: "babel-loader", options: { presets: ['@babel/preset-env'] } } }, { test: /\.(eot|svg|ttf|woff(2)?)(\?v=\d+\.\d+\.\d+)?/, loader: 'file-loader', options: { name: '[name].[ext]', outputPath: 'fonts/', publicPath: '../fonts/' } }, { test: /\.(sa|sc|c)ss$/i, use: [ MiniCssExtractPlugin.loader, "css-loader", "postcss-loader", "sass-loader" ] }, { test: /\.woff(2)?(\?v=[0-9]\.[0-9]\.[0-9])?$/, include: path.resolve(__dirname, './node_modules/bootstrap-icons/font/fonts'), type: 'asset/resource', generator: { filename: '../fonts/[name][ext]' } }, { test: /\.png$/, type: 'asset/resource', generator: { filename: '../images/[name][ext]' } } ] }, resolve: { extensions: ['.js', '.scss'], }, plugins: [ new MiniCssExtractPlugin({ filename: "../css/[name].css" }), new CleanWebpackPlugin({ verbose: true, cleanOnceBeforeBuildPatterns: [ path.resolve(__dirname, 'scripts'), path.resolve(__dirname, 'fonts') ] })], optimization: { minimizer: [] } }; if (PRODUCTION) { webpackConf.mode = "production"; webpackConf.optimization.minimizer.push( new TerserPlugin({ /* additional options here */ }), new UglifyJsPlugin({ parallel: 4 }) ); } else { webpackConf.mode = "development"; webpackConf.devtool = 'source-map'; webpackConf.plugins.push(new webpack.optimize.AggressiveMergingPlugin()) } return webpackConf; }; tortoize-2.0.16/yarn.lock0000664000175000017500000046153215107576705015174 0ustar maartenmaarten# THIS IS AN AUTOGENERATED FILE. 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3goe A 0.0929673 0.134688 1ji7 A 0.279341 -0.029219 2xir A -0.0357929 -0.106338 4jti A 0.0466674 -0.0582669 3f8m A -0.0147042 -0.207684 3au4 A -0.0952072 -0.211649 3ga3 A -0.0620658 -0.0830262 2y7i A -0.0585781 -0.0765271 4xly A -0.0809437 -0.202716 4p9j A -0.0398154 -0.138429 3ljq A -0.0843601 -0.213435 2jbh A -0.13481 -0.0226506 3uxf A -0.0590401 0.0509619 3mko A 0.187499 0.0539557 1u58 A -0.0537689 -0.174844 4zot A -0.122636 0.0402119 3me5 A -0.113373 -0.11369 1q6h A 0.0704032 0.00165108 2cx1 A -0.0650517 -0.143581 1w6u A 0.0105232 -0.0509174 3op4 A -0.0956551 0.0430173 4lur A -0.109755 -0.210952 4rj9 A -0.181857 -0.0828005 4bk8 A -0.00341234 0.0538808 3kto A 0.0762648 0.0143737 1zv2 A -0.117418 -0.174601 3mhs E -0.134189 -0.26602 2ocg A -0.0846386 -5.33325e-05 4ie5 A -0.177098 -0.265465 2xs2 A -0.131168 0.0252673 2vrs A 0.0733788 0.0189048 1edg A -0.0772312 0.0385696 3p73 A 0.0945737 0.0497174 3i6e A -0.0762136 -0.093236 3gax A -0.168569 -0.285932 1r7j A 0.0795371 0.225076 3mzn A -0.147891 -0.0862047 2yvi A 0.0635005 -0.112945 3kre A -0.10161 -0.0451701 2po1 B -0.124689 -0.310041 2of3 A -0.105128 -0.0679446 3b46 A -0.0716851 -0.239757 2dko A -0.105258 0.0567418 2xn6 A 0.00545127 -0.0785373 3t50 A -0.165961 -0.0658965 1r67 A -0.134568 -0.137526 4rs2 A 0.0889529 -0.18755 5ice A -0.0370128 -0.0149656 3i24 A -0.0450903 -0.0686218 2yxm A -0.0384124 0.0651439 3q63 A -0.0878835 -0.0817174 2or7 A -0.0855718 -0.0633035 4ttw A 0.000948469 0.0701627 2ahf A -0.0659458 -0.167111 1llf A -0.0879031 0.0132639 4ofq A -0.0590465 -0.0899764 2fg1 A -0.150665 0.085927 2pkf A -0.00776674 0.0411933 3ul4 A -0.0993487 -0.116041 3ij3 A 0.0455464 -0.00558782 4tkc A 0.0075839 -0.0153816 5k8c A -0.125937 -0.0236636 2cu9 A -0.051716 -0.0208456 4dbf A -0.186934 0.0143185 4xdq A -0.0124514 -0.0212273 2waw A -0.0976521 -0.0107499 4y31 A -0.0966877 0.191079 4w4t A -0.00766271 -0.0861845 3ba1 A 0.00870083 -0.0851086 2d3d A -0.120896 -0.10702 1k7h A -0.0931263 -0.116516 1tmy A -0.0485407 -0.233703 3llv A 0.0369512 0.139647 2ayd A 0.0279304 0.0608132 4i13 B 0.078211 -0.0141112 4lv5 A -0.0767549 -0.126038 5fxd A -0.022474 -0.0666624 4ay3 A 0.0453471 -0.0174706 2d7v A 0.0616834 -0.0868107 1vp8 A -0.183297 0.00164377 4zh5 A -0.0677232 0.0239326 4j0e A -0.0212703 -0.162297 1rki A -0.184629 -0.130489 1zkc A -0.0816582 0.00307726 4u5w B -0.100512 -0.2412 3snx A -0.161311 -0.159802 3dmn A 0.0522125 0.0163596 3kf3 A -0.181344 -0.0601293 3d3b A 0.0582279 0.0975932 2v62 A -0.0361936 -0.217026 4h5g A -0.121869 -0.0178436 2ww5 A -0.0605718 0.0574318 1m65 A 0.0597812 -0.0975587 4wy4 D 0.498376 -0.06978 3euf A 0.00650004 -0.0342079 3cwn A -0.0429444 0.0603735 3bwv A -0.0681154 -0.049335 2j5c A -0.0991757 -0.141652 1ob3 A -0.0670252 -0.198417 2yv5 A -0.107272 -0.168003 3wmq A -0.293096 -0.132963 3tak A -0.00117102 -0.0224671 3h75 A -0.0342303 -0.0165617 4obt A -0.0290571 0.135879 3ucs C 0.0316445 -0.0323525 2j6b A -0.053061 -0.0104847 3mx6 A -0.169041 0.0202638 5htl A -0.00885825 -0.0750253 3fut A -0.0700644 -0.0493734 2p9x A 0.141421 0.110816 2ae2 A 0.0492255 -0.0407174 1nm8 A -0.0372989 -0.0913871 3chv A -0.0157999 0.157499 3mzf A -0.0712921 0.043867 2zad A -0.0638909 -0.0465964 1k5n A 0.0958601 0.0269442 5jbx A -0.039268 0.151664 4kui A -0.0966455 -0.0524162 1xoc A -0.0947943 0.0339646 3c5y A -0.0229444 -0.0225092 1wp5 A -0.144599 -0.171371 1wvq A -0.0402316 -0.0772584 4aqo A 0.116143 -0.00702318 4dkk A 0.0197026 -0.141544 3h1s A 0.0771048 -0.130817 1w2i A 0.0753792 0.170448 2p58 A 0.250658 -0.089136 4zu5 A -0.00260179 -0.166778 3k6i A -0.0380468 0.125783 3qze A 0.00942644 0.0164431 3wpc A -0.0571825 -0.0452081 4wjm A -0.047256 0.0427168 5igc A -0.105284 -0.0774613 1lc5 A 0.0402671 -0.0161899 4yfe A -0.107843 -0.105594 3i6y A -0.137846 -0.16431 5ctd B -0.0753247 -0.0553123 1hq1 A -0.161785 -0.105647 3mng A -5.49967e-05 0.0477227 1u2b A 0.047884 0.00987874 2ebf X -0.103229 -0.203452 5ehf A -0.138384 -0.0430846 4dhi B 0.0423774 -0.10283 5jgf A 0.00771824 -0.0690459 3a0s A -0.047096 -0.0468148 4ru3 A -0.176922 0.00381157 2guf A 0.135176 -0.213643 3blz A 0.0184142 -0.0383629 2yg9 A -0.014717 0.0959231 4gb7 A -0.169898 -0.145638 4b4h A -0.141456 -0.226681 2fa8 A -0.121556 0.0325679 3f8k A 0.140823 -0.179727 4qto A -0.0549098 -0.048025 5i5m A -0.129817 -0.0783558 4pk9 A 0.0106155 -0.115966 3p6d A 0.154568 0.267575 2pbc A -0.109338 -0.161032 4mkn A -0.0310979 0.165376 3ifn P -0.743241 -0.69004 5efd A -0.0303339 0.0378057 1x0l A -0.0183977 -0.0207387 1oqv A -0.0588618 0.0380449 3uie A -0.122237 -0.1818 3rot A -0.0221602 -0.0822842 4pbh A 0.0147154 -0.0443559 2vs0 A 0.310607 -0.0373018 1rdo 1 -0.211636 -0.262496 2a2n A -0.166641 0.0387278 3zh4 A -0.122974 -0.174204 2o0a A 0.00903081 -0.0590757 4peo A 0.146721 0.157689 4mwi A 0.0924593 -0.152083 4yod A -0.131385 -0.261295 4hyl A 0.0282735 -0.0447292 3ql6 A -0.224432 -0.260928 1xkp B 0.0700431 -0.10867 4jcc A 0.0131377 0.0208837 2w1v A -0.12068 -0.0516789 3g7x A -0.0419125 0.0953285 4l05 A -0.0734915 0.0341905 4r8x A -0.00782402 -0.0480433 4rwu A 0.160396 0.0380232 3trs B 0.0103867 -0.233114 3qap A -0.0317013 -0.0132347 4jcg A -0.0734211 0.0390166 1dw0 A 0.0593782 -0.215483 2a3n A -0.0011821 -0.0199384 2rhw A -0.0772111 -0.0203179 5got A -0.0997961 -0.0575217 5foc A -0.113348 -0.0154735 3unv A -0.067757 -0.224592 3phs A 0.0314672 -0.0101881 1g8k B -0.110069 -0.121147 2ce0 A -0.0075356 -0.0190931 3mgk A -0.126849 -0.276923 1zlm A -0.122764 -0.0252211 4agh A 0.0491452 0.180611 1p0f A 0.0175091 0.0902399 1nr0 A -0.116005 -0.197434 3x0f A 0.0754193 0.0803863 4upl A 0.00990062 -0.0646916 4qrh A 0.140803 -0.0129875 4knd A -0.0592561 0.0530683 1fcq A -0.0867643 -0.0578327 4yu8 A -0.212854 -0.0556002 2e4m C -0.295649 -0.330435 2xzi A -0.119462 -0.0487465 1roc A -0.0166145 -0.0720242 4pyr A -0.154383 -0.244624 3knb B 0.0262036 0.0991256 3p0t A 0.0745279 0.0303975 2pa4 A -0.129859 -0.210378 1hh5 A -0.255733 -0.234597 1mid A -0.0581733 -0.000186199 3bvf A 0.176851 0.195172 1nhc A -0.0737804 0.178083 4rvu A -0.147052 -0.0128727 1gny A -0.155944 0.174376 2x8x X -0.0552113 -0.0491289 3ij6 A -0.101137 -0.224881 4h0c A -0.0438066 -0.0321637 2a97 A -0.0656017 -0.033026 4apo A 0.163972 -0.0474603 3ahx A -0.0974119 -0.109445 3c5e A -0.0881801 -0.131111 4nf1 A 0.0311232 0.0928283 1ls9 A -0.0142892 -0.0615295 2o7a A -0.144148 0.121965 4atm A 0.123543 -0.106773 1zs9 A -0.08544 -0.139422 3sk7 A -0.0908913 0.0715893 4jtm A 0.0216938 -0.0779534 5ew0 A -0.222755 -0.0927493 2xbl A -0.0672155 0.0356501 3zxn A 0.0357088 -0.0297152 4d7j A -0.0341666 -0.0313333 4h3v A -0.0631031 -0.111617 4a4y A 0.0254702 0.0890231 4pys A -0.185841 -0.128813 4lba A 0.013266 -0.0108698 3v4m A 0.100048 0.156403 2pie A 0.00929469 -0.0197452 3oa8 B 0.0450903 -0.084781 5fp1 A 0.0656015 -0.118001 2a6s A -0.0524347 -0.0173894 4pdc E -0.139132 -0.192412 2r99 A -0.0569073 0.0965872 2fmd A -0.0332749 -0.218214 1skz A -0.195563 0.0366678 1v74 B 0.139115 0.00400125 1xs1 A -0.127256 -0.0733442 3d85 C -0.0672425 -0.119867 4tr3 A -0.0858299 -0.00108561 1zpv A 0.122207 -0.223382 3a2v A -0.00870427 -0.144611 3swy A 0.250517 0.115836 4k3z A -0.0956307 -0.150332 3kf6 B 0.113453 -0.138538 2b9e A -0.139432 -0.0692721 4ytw A 0.252742 -0.0146034 4ep4 A -0.0347317 0.111435 1zki A 0.0190963 -0.146086 2nx8 A -0.0280995 -0.0140629 1q7e A -0.06266 -0.0136242 4b4u A 0.116434 0.250241 3p1a A -0.021933 0.0263546 1v0a A -0.212854 -0.200553 1umd B -0.158122 -0.0806795 4exo A 0.062026 -0.0208011 2xhf A -0.0623379 -0.0039671 5eln A -0.0726206 -0.0904691 2yxp X -0.0916425 -0.07724 1v02 A -0.0371493 -0.0245524 5hoc A -0.0469879 -0.00781124 2qrl A 0.0287515 -0.156725 4b43 A -0.136215 -0.163003 3o5v A -0.0727618 0.0516203 1wy2 A -0.0517744 -0.0341755 1usg A -0.0665263 -0.0904113 3gk7 A 0.0304064 -0.0296159 4zgf A -0.17386 0.0592882 4jwo A -0.0899845 -0.116031 3iu5 A 0.0146883 0.0181359 4z65 A -0.1402 -0.085387 4zc3 A -0.0248501 -0.141992 4fqs A 0.0517183 0.0526499 1zth A 0.00542631 -0.120403 2nsz A -0.013686 -0.0433827 2w3x A -0.0342608 -0.126846 3jtz A 0.196512 0.220888 Rama: average -0.038002, sd 0.105977 Rota: average -0.059193, sd 0.118039