pax_global_header 0000666 0000000 0000000 00000000064 15127143116 0014513 g ustar 00root root 0000000 0000000 52 comment=decda7037b57f6d96ce0cb27858aef94968cbaed
pyausaxs/ 0000775 0000000 0000000 00000000000 15127143116 0012734 5 ustar 00root root 0000000 0000000 pyausaxs/.github/ 0000775 0000000 0000000 00000000000 15127143116 0014274 5 ustar 00root root 0000000 0000000 pyausaxs/.github/workflows/ 0000775 0000000 0000000 00000000000 15127143116 0016331 5 ustar 00root root 0000000 0000000 pyausaxs/.github/workflows/build-release.yml 0000664 0000000 0000000 00000007772 15127143116 0021606 0 ustar 00root root 0000000 0000000 name: Build and publish wheels to pypi
on:
workflow_dispatch:
jobs:
build:
strategy:
fail-fast: false
matrix:
include:
- os: ubuntu-latest
platform: manylinux2014_x86_64
zip: ubuntu-22.04-binaries.zip
library_zip_name: libausaxs.so
library: libausaxs.so
- os: macos-latest
platform: macosx_11_0_universal2
zip: macos-universal-binaries.zip
library_zip_name: libausaxs.dylib
library: libausaxs.dylib
- os: windows-latest
platform: win_amd64
zip: windows-binaries.zip
library_zip_name: ausaxs.dll
library: libausaxs.dll
runs-on: ${{ matrix.os }}
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v4
- name: Download and extract platform-specific library
uses: robinraju/release-downloader@v1
with:
repository: AUSAXS/AUSAXS
fileName: ${{ matrix.zip }}
token: ${{ secrets.GITHUB_TOKEN }}
latest: true
extract: true
- name: Rename and move library to resource folder
shell: bash
run: |
mkdir -p pyausaxs/resources
LIBRARY_PATH=$(find . -name "${{ matrix.library_zip_name }}" -type f | head -n 1)
if [ -z "$LIBRARY_PATH" ]; then
echo "Error: Could not find ${{ matrix.library_zip_name }} in extracted files"
echo "Available library files:"
find . -name "*.so" -o -name "*.dylib" -o -name "*.dll" | head -10
echo "Directory structure:"
find . -type d | head -10
exit 1
fi
cp "$LIBRARY_PATH" "pyausaxs/resources/${{ matrix.library }}"
echo "Library copied: ${{ matrix.library_zip_name }}"
ls -la pyausaxs/resources/
- name: Generate platform-specific pyproject.toml
shell: bash
run: |
sed 's|LIBRARY_PLACEHOLDER|resources/${{ matrix.library }}|' pyproject.template.toml > pyproject.toml
echo "Generated pyproject.toml for ${{ matrix.platform }}:"
- name: Verify library exists
shell: bash
run: |
if [ ! -f "pyausaxs/resources/${{ matrix.library }}" ]; then
echo "Error: Library not found at pyausaxs/resources/${{ matrix.library }}"
ls -la pyausaxs/resources/
exit 1
fi
- name: Build platform-specific wheel
shell: bash
run: |
python -m pip install --upgrade pip build packaging
python -m build --wheel
- name: Apply platform tag
shell: bash
run: |
cd dist
for wheel in *.whl; do
# Replace the generic tag with platform-specific tag
platform_wheel=$(echo "$wheel" | sed 's/-py3-none-any/-py3-none-${{ matrix.platform }}/')
final_wheel=$(echo "$platform_wheel" | sed 's/^/pyausaxs-wheel-/')
if [ "$wheel" != "$platform_wheel" ]; then
mv "$wheel" "$platform_wheel"
echo "Applied platform tag: $wheel -> $platform_wheel"
fi
echo "Final wheel: $final_wheel ($(du -h "$final_wheel" | cut -f1))"
done
- name: Validate wheel
shell: bash
run: |
pip install twine
twine check dist/*.whl
- uses: actions/upload-artifact@v4
with:
name: wheel-${{ matrix.platform }}
path: dist/*.whl
publish:
needs: build
runs-on: ubuntu-latest
environment: pypi
permissions:
id-token: write
steps:
- uses: actions/download-artifact@v4
with:
pattern: wheel-*
merge-multiple: true
path: dist/
- name: List artifacts to be published
run: |
echo "Wheels to be published:"
ls -la dist/
- name: Publish to PyPI
uses: pypa/gh-action-pypi-publish@release/v1
with:
attestations: true
pyausaxs/.github/workflows/build-wheels.yml 0000664 0000000 0000000 00000007254 15127143116 0021450 0 ustar 00root root 0000000 0000000 name: Build and test wheels
on:
pull_request:
branches: [ master ]
jobs:
build:
strategy:
fail-fast: false
matrix:
include:
- os: ubuntu-latest
platform: linux_x86_64
zip: ubuntu-22.04-binaries.zip
library_zip_name: libausaxs.so
library: libausaxs.so
- os: macos-latest
platform: macosx_11_0_universal2
zip: macos-universal-binaries.zip
library_zip_name: libausaxs.dylib
library: libausaxs.dylib
- os: windows-latest
platform: win_amd64
zip: windows-binaries.zip
library_zip_name: ausaxs.dll
library: libausaxs.dll
runs-on: ${{ matrix.os }}
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v4
with:
python-version: '3.10'
- name: Download and extract platform-specific library
uses: robinraju/release-downloader@v1
with:
repository: AUSAXS/AUSAXS
fileName: ${{ matrix.zip }}
token: ${{ secrets.GITHUB_TOKEN }}
latest: true
extract: true
- name: Rename and move library to resource folder
shell: bash
run: |
mkdir -p pyausaxs/resources
LIBRARY_PATH=$(find . -name "${{ matrix.library_zip_name }}" -type f | head -n 1)
if [ -z "$LIBRARY_PATH" ]; then
echo "Error: Could not find ${{ matrix.library_zip_name }} in extracted files"
echo "Available library files:"
find . -name "*.so" -o -name "*.dylib" -o -name "*.dll" | head -10
echo "Directory structure:"
find . -type d | head -10
exit 1
fi
cp "$LIBRARY_PATH" "pyausaxs/resources/${{ matrix.library }}"
echo "Library copied: ${{ matrix.library_zip_name }}"
ls -la pyausaxs/resources/
- name: Generate platform-specific pyproject.toml
shell: bash
run: |
sed 's|LIBRARY_PLACEHOLDER|resources/${{ matrix.library }}|' pyproject.template.toml > pyproject.toml
echo "Generated pyproject.toml for ${{ matrix.platform }}:"
- name: Verify library exists
shell: bash
run: |
if [ ! -f "pyausaxs/resources/${{ matrix.library }}" ]; then
echo "Error: Library not found at pyausaxs/resources/${{ matrix.library }}"
ls -la pyausaxs/resources/
exit 1
fi
- name: Build platform-specific wheel
shell: bash
run: |
python -m pip install --upgrade pip build packaging
python -m build --wheel
- name: Apply platform tag and add project name
shell: bash
run: |
cd dist
for wheel in *.whl; do
# Replace the generic tag with platform-specific tag
platform_wheel=$(echo "$wheel" | sed 's/-py3-none-any/-py3-none-${{ matrix.platform }}/')
final_wheel=$(echo "$platform_wheel" | sed 's/^/pyausaxs-wheel-/')
if [ "$wheel" != "$platform_wheel" ]; then
mv "$wheel" "$platform_wheel"
echo "Applied platform tag: $wheel -> $platform_wheel"
fi
echo "Final wheel: $final_wheel ($(du -h "$final_wheel" | cut -f1))"
done
- uses: actions/upload-artifact@v4
with:
name: wheel-${{ matrix.platform }}
path: dist/*.whl
- name: Test wheel installation
shell: bash
run: |
pip install twine pytest scipy numpy matplotlib
twine check dist/*.whl
rm -rf pyausaxs
python -m pip install dist/*.whl
pytest -q pyausaxs/.gitignore 0000664 0000000 0000000 00000000107 15127143116 0014722 0 ustar 00root root 0000000 0000000 __pycache__/
pyausaxs/resources
pyproject.toml
*.egg-info
build
.vscode pyausaxs/CONTRIBUTING.md 0000664 0000000 0000000 00000001355 15127143116 0015171 0 ustar 00root root 0000000 0000000 ## How to contribute to pyAUSAXS
#### **Did you find a bug?**
* Please check that it has not already been reported by searching for it in the [GitHub issues](https://github.com/AUSAXS/pyAUSAXS/issues).
* If you can't find it, feel free to open a new one!
#### **Do you have comments or suggestions?**
* Please check that there's no similar topic already in the [discussions](https://github.com/AUSAXS/pyAUSAXS/discussions).
* Otherwise, feel free to start a new one!
#### **Considering contributing to the project?**
Note that `pyAUSAXS` is a wrapper around the much larger C++ engine, [AUSAXS](https://github.com/AUSAXS/AUSAXS).
While contributions to this Python project are more than welcome, most changes will have to be made on the backend. pyausaxs/LICENSE 0000664 0000000 0000000 00000016743 15127143116 0013754 0 ustar 00root root 0000000 0000000 GNU LESSER GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
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Library. pyausaxs/README.md 0000664 0000000 0000000 00000004053 15127143116 0014215 0 ustar 00root root 0000000 0000000 
[](#installation)
[](https://python.org/downloads)
[](https://pypi.org/project/pyausaxs)
[](https://pypistats.org/packages/pyausaxs)
Welcome to `pyAUSAXS`, the perhaps fastest Python tool for evaluating the scattering intensity of biological samples and crystals.
`pyAUSAXS` is a Python wrapper around [`AUSAXS`](https://github.com/AUSAXS/AUSAXS), the high-performance C++ backend, offering easy
access to most of its features.
## Who is this for?
`pyAUSAXS` offers highly efficient calculation of the expected scattering intensity of your structures. These calculations include
form factors, and hydration shell & excluded volume modeling. Calculations without these solvent effects are also possible, if only
the pure Debye calculation is of interest. For a full overview of how it works, see the `AUSAXS` article:
[10.1107/S160057672500562X](https://doi.org/10.1107/S160057672500562X).
## Installation
To install, simply run:
```bash
pip install pyausaxs
```
and you are good to go!
## Usage
Proper documentation is currently being written. For now, please refer to the runnable examples [here](https://github.com/AUSAXS/pyAUSAXS/tree/master/examples).
## Contributing
Are you encountering problems, have feedback or suggestions, or are you considering contributing to the project? Please check out the [contributor guidelines](CONTRIBUTING.md).
## Citation
If you use `pyAUSAXS` in published work, please cite the following paper:
Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules
(doi: [10.1107/S160057672500562X](https://doi.org/10.1107/S160057672500562X))
*This project is licenced under the GNU Lesser General Public Licence v3.0.* pyausaxs/citation.cff 0000664 0000000 0000000 00000001261 15127143116 0015226 0 ustar 00root root 0000000 0000000 cff-version: 1.2.0
message: "If you use this software, please cite the article listed below."
authors:
- family-names: "Lytje"
given-names: "Kristian"
orcid: "https://orcid.org/0000-0001-8743-7990"
title: "AUSAXS"
url: "https://github.com/AUSAXS/AUSAXS"
preferred-citation:
authors:
- family-names: "Lytje"
given-names: "Kristian"
orcid: "https://orcid.org/0000-0001-8743-7990"
- family-names: "Pedersen"
given-names: "Jan Skov"
orcid: "https://orcid.org/0000-0002-7768-0206"
title: "Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules"
doi: 10.1107/S160057672500562X
date-released: "2025-07-16"
type: article
pyausaxs/examples/ 0000775 0000000 0000000 00000000000 15127143116 0014552 5 ustar 00root root 0000000 0000000 pyausaxs/examples/1_debye_scattering.py 0000664 0000000 0000000 00000002603 15127143116 0020660 0 ustar 00root root 0000000 0000000 # Example: Basic Debye scattering calculations with pyausaxs
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
# First read in the structure file and create a Molecule object.
# Here, we use a PDB file as an example. PDBx/mmCIF files are also supported.
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
# Next, we have to decide what type of calculation we want to do.
# The simplest is the pure debye calculation, which computes the scattering without atomic form factors or excluded volume contributions.
q_raw, Iq_raw = mol.debye_raw()
# For more realistic scattering, we can instead use the Simple excluded volume model described in the AUSAXS paper: https://doi.org/10.1107/S160057672500562X
# This calculation will also include atomic form factors for common elements (H, C, N, O, S). All heavier elements are treated as argon.
q_simple, Iq_simple = mol.debye()
# In solution, molecules are surrounded by solvent. We can easily add a hydration shell to our molecule:
mol.hydrate()
q_hydrated, Iq_hydrated = mol.debye()
# Plotting the results:
plt.figure(figsize=(10, 6))
plt.plot(q_raw, Iq_raw, label="Raw Debye")
plt.plot(q_simple, Iq_simple, label="Simple Excluded Volume")
plt.plot(q_hydrated, Iq_hydrated, label="With Hydration Shell")
plt.xlabel("q")
plt.ylabel("I(q)")
plt.loglog()
plt.legend()
plt.show()
# And that's it! For more advanced usage, refer to the other examples. pyausaxs/examples/2_model_fitting.py 0000664 0000000 0000000 00000002465 15127143116 0020200 0 ustar 00root root 0000000 0000000 # Example: Model fitting with pyausaxs
# Make sure you've read the basic example first (debye_scattering.py)
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
# Prepare the structure:
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
mol.hydrate()
# Now it's time to change some settings. Everything is available through the settings object.
ausaxs.settings.fit(
fit_hydration=True, # The hydration shell density should always be fitted.
fit_excluded_volume=True, # Enable fitting of excluded volume too.
fit_solvent_density=False # Do not fit solvent density. This is generally not recommended to avoid overfitting.
)
fit = mol.fit("tests/files/2epe.dat")
print(f"Chi-squared of the fit: {fit.chi2()}")
q_data, I_data, I_data_err = fit.data_curve()
I_fit = fit.fitted_curve()
residuals = fit.residuals()
# Plotting the results:
fig, ax = plt.subplots(2, 1, figsize=(10, 8), sharex=True, gridspec_kw={'height_ratios': [3, 1], 'hspace': 0.05})
plt.sca(ax[0])
plt.errorbar(q_data, I_data, yerr=I_data_err, fmt='k.', markersize=4, capsize=2)
plt.plot(q_data, I_fit, 'r-', label='Fit')
plt.ylabel("I(q)")
plt.loglog()
plt.sca(ax[1])
plt.plot(q_data, residuals, 'k.', markersize=4)
plt.axhline(0, color='gray', linestyle='--')
plt.xlabel("q")
plt.ylabel("Residuals")
plt.xscale('log')
plt.show() pyausaxs/examples/3_advanced_model_fitting.py 0000664 0000000 0000000 00000005564 15127143116 0022031 0 ustar 00root root 0000000 0000000 # Example: Advanced model fitting with pyausaxs
# Make sure you've read the basic example first (debye_scattering.py)
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
# Prepare the structure:
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
mol.hydrate()
# For repeated use, it's better to read the data file once and pass it to the fitter.
data = ausaxs.read_data("tests/files/2epe.dat")
# By default, the Simple excluded volume model is used as described in the AUSAXS paper: https://doi.org/10.1107/S160057672500562X
fit_simple = mol.fit("tests/files/2epe.dat")
# The other two common models are the Gaussian sphere model as described by Fraser et al.: https://doi.org/10.1107/S0021889878014296
# This is the model also used in CRYSOL, FoXS, Pepsi-SAXS, and most other similar programs.
ausaxs.settings.exv(ausaxs.ExvModel.fraser)
fit_fraser = mol.fit(data)
# Finally, we can also use the grid-based excluded volume model, also from the AUSAXS paper.
ausaxs.settings.exv(ausaxs.ExvModel.grid)
fit_grid = mol.fit(data)
plt.figure(figsize=(10, 6))
plt.errorbar(data.q(), data.I(), yerr=data.Ierr(), fmt='k.', markersize=4, capsize=2)
plt.plot(data.q(), fit_simple.fitted_curve(), label=f'Simple, χ²={fit_simple.chi2():.2f}')
plt.plot(data.q(), fit_fraser.fitted_curve(), label=f'Fraser, χ²={fit_fraser.chi2():.2f}')
plt.plot(data.q(), fit_grid.fitted_curve(), label=f'Grid, χ²={fit_grid.chi2():.2f}')
plt.xlabel("q")
plt.ylabel("I(q)")
plt.loglog()
plt.legend()
plt.show()
# The Fraser model seems broken. That's because it _must_ be used with excluded volume fitting enabled. Let's fix that:
ausaxs.settings.fit(fit_excluded_volume=True)
ausaxs.settings.exv(ausaxs.ExvModel.fraser)
fit_fraser_exv = mol.fit(data)
ausaxs.settings.exv(ausaxs.ExvModel.grid)
fit_grid_exv = mol.fit(data)
plt.figure(figsize=(10, 6))
plt.errorbar(data.q(), data.I(), yerr=data.Ierr(), fmt='k.', markersize=4, capsize=2)
plt.plot(data.q(), fit_simple.fitted_curve(), label=f'Simple, χ²={fit_simple.chi2():.2f}')
plt.plot(data.q(), fit_fraser_exv.fitted_curve(), label=f'Fraser (fitted exv), χ²={fit_fraser_exv.chi2():.2f}')
plt.plot(data.q(), fit_grid_exv.fitted_curve(), label=f'Grid (fitted exv), χ²={fit_grid_exv.chi2():.2f}')
plt.xlabel("q")
plt.ylabel("I(q)")
plt.loglog()
plt.legend()
plt.show()
### Summary ###
# In this example, we demonstrated how to perform advanced model fitting using different excluded volume models in pyausaxs.
# We showed how the Fraser model should be used with care, since it requires excluded volume fitting to be enabled for
# meaningful results. The grid-based model usually does not require this additional fit parameter, and is therefore expected
# to be the most robust choice for general use. However, due to its high computational cost, the default model is instead
# the Simple model, which provides a good balance between accuracy and performance for most applications. pyausaxs/examples/4_distance_histograms.py 0000664 0000000 0000000 00000003451 15127143116 0021404 0 ustar 00root root 0000000 0000000 # Example: Obtaining distance histograms with pyausaxs
# Make sure you've read the basic example first (debye_scattering.py)
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
mol.hydrate() # generate new hydration shell
dist = mol.distance_histogram() # get the distance histogram (triggers calculation)
# We now have access to the full range of distance histogram data.
# However, since most of the bins representing larger distances are unused, we would like to trim the data
# before visualizing it. We can do this using the truncate() method, which removes all these empty bins at the end:
dist.truncate()
# We now extract all of the distance information:
bins = dist.bins() # (potentially weighted) distance axis
p_aa = dist.counts_aa() # atom-atom distances
p_aw = dist.counts_aw() # atom-water distances
p_ww = dist.counts_ww() # water-water distances
p_total = dist.counts_total() # total distances
# Make the plot:
plt.figure(figsize=(10, 6))
plt.plot(bins, p_aa, label="atom-atom")
plt.plot(bins, p_aw, label="atom-water")
plt.plot(bins, p_ww, label="water-water")
plt.plot(bins, p_total, label="total")
plt.xlabel("Distance (Å)")
plt.ylabel("Weighted counts")
plt.title("Distance Histogram")
plt.legend()
plt.show()
# Summary: We have calculated and visualized the partial and total distance histograms for a hydrated molecule.
# The `counts_aa` method gives the distance histogram for all atom-atom pairs, `counts_aw` for atom-water pairs,
# `counts_ww` for water-water pairs, and `counts_total` for the total histogram.
# Note that the hydration counts have an arbitrary weight. To convert it to something meaningful, multiply it by
# the hydration shell scattering power obtained from a fit. pyausaxs/examples/5_crystal_scattering.py 0000664 0000000 0000000 00000006466 15127143116 0021270 0 ustar 00root root 0000000 0000000 # Example: Crystal scattering calculations with pyausaxs
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
import numpy as np
# First read in the structure file and create a Molecule object.
# Currently, only limited support for crystal structures in PDB, CIF, & XYZ formats are available.
# If you encounter issues, please open an issue on GitHub: https://github.com/AUSAXS/pyAUSAXS/issues
mol = ausaxs.create_molecule("tests/files/Ag_crystal.cif")
# Say we are interested in the wide-angle scattering from this crystal.
# AUSAXS only supports q-values <= 1Å⁻¹, since the excluded volume and hydration shell models become too
# imprecise at higher angles. However, to support crystal scattering where such effects are unimportant,
# the `mol.debye` methods support custom q-ranges beyond this limit.
q = np.linspace(0.01, 2, 500)
# First, we calculate the exact Debye intensity for comparison.
_, I_exact = ausaxs.unoptimized.debye_exact(mol, q)
# Next, we evaluate the scattering using the much faster binning approximation normally used in AUSAXS.
_, I_binned = mol.debye_raw(q)
# Finally, we can plot the results.
plt.figure(figsize=(8,5))
plt.plot(q, I_exact, label="Exact Debye")
plt.plot(q, I_binned, label="Binning approximation")
plt.xlabel("q")
plt.ylabel("I(q)")
plt.loglog()
plt.legend()
# plt.show()
# We get excellent agreement! This is due to AUSAXS relying on _weighted_ bins, where the bin centers are
# shifted to better represent their contents. Compare this to using simple uniform bins, which most other
# binning schemes use:
ausaxs.settings.histogram(weighted_bins=False) # disable weighted bins
_, I_binned_uniform = mol.debye_raw(q)
plt.figure(figsize=(8,5))
plt.plot(q, I_exact, label="Exact Debye")
plt.plot(q, I_binned_uniform, label="Binning approximation (uniform bins)")
plt.xlabel("q")
plt.ylabel("I(q)")
plt.loglog()
plt.legend()
# plt.show()
# The deviations are _much_ larger here, since the highly ordered nature of the crystal structure means that
# small inaccuracies in the bin positions lead to large phase errors in the calculated intensities. However,
# for larger crystals with more distances competing for space in each bin, even the weighted bins may become
# overwhelmed. In such cases, we can reduce the bin width to improve accuracy:
ausaxs.settings.histogram(
weighted_bins=True, # re-enable weighted bins
bin_width=0.1, # smaller bin width
bin_count=4000 # remember to also set the bin count high enough to cover the distance range
)
_, I_binned_fine = mol.debye_raw(q)
ausaxs.settings.histogram(bin_width=0.5)
_, I_binned_coarse = mol.debye_raw(q)
# We make a deviation plot to better visualize the improvement:
r_binned = I_binned / I_exact
r_binned_uniform = I_binned_uniform / I_exact
r_binned_fine = I_binned_fine / I_exact
r_binned_coarse = I_binned_coarse / I_exact
plt.figure(figsize=(8,5))
plt.plot(q, r_binned_uniform, label="Uniform, width = 0.25", lw=2)
plt.plot(q, r_binned_coarse, label="Weighted, width = 0.5", lw=2)
plt.plot(q, r_binned, label="Weighted, width = 0.25", lw=2)
plt.plot(q, r_binned_fine, label="Weighted, width = 0.1", lw=2)
plt.xlabel("q")
plt.ylabel("Deviation ratio")
plt.loglog()
plt.axhline(1, color='k', ls='--', lw=0.8)
plt.ylim(0.5, 2)
plt.yticks([0.5, 1, 2], ["0.5", "1", "2"])
plt.gca().minorticks_off()
plt.legend()
plt.show() pyausaxs/examples/6_consistent_hydration.py 0000664 0000000 0000000 00000002144 15127143116 0021624 0 ustar 00root root 0000000 0000000 # Example: Advanced Debye scattering calculations with pyausaxs
# Make sure you've read the basic example first (debye_scattering.py)
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
import numpy as np
# Prepare the structure:
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
# The hydration shell is randomly generated each time, which can lead to small variations in the scattering.
# This is especially true at higher q-values. To get a more consistent result, we should average over multiple configurations.
ausaxs.settings.set_hist_settings(qmax=1)
num_configs = 100
Iq_list = []
for _ in range(num_configs):
mol.hydrate()
q, Iq = mol.debye()
Iq_list.append(Iq)
Iq_avg = np.mean(Iq_list, axis=0)
# Plotting the results:
plt.figure(figsize=(10, 6))
for Iq in Iq_list:
plt.plot(q, Iq, "gray", alpha=0.5)
plt.plot(q, Iq_avg, "r-")
plt.xlabel("q")
plt.ylabel("I(q)")
plt.loglog()
plt.legend()
plt.show()
# In this case, the variation is not too bad. For some structures, however, the differences can be significant.
# This is especially true for larger molecules with internal cavities. pyausaxs/examples/7_weighted_distance_histograms.py 0000664 0000000 0000000 00000004141 15127143116 0023264 0 ustar 00root root 0000000 0000000 # Example: Examining the weighted bins used in AUSAXS.
# Make sure you've read the distance histogram example first (distance_histograms.py)
import pyausaxs as ausaxs
import matplotlib.pyplot as plt
import numpy as np
ausaxs.settings.histogram(bin_width=0.1, bin_count=10000) # Set the bin width for the distance histogram
# This time, we will use a crystal structure to highlight the weighted bins used in AUSAXS.
mol = ausaxs.create_molecule("tests/files/Ag_crystal.cif")
dist = mol.distance_histogram() # get the distance histogram (triggers calculation)
dist.truncate()
bins = dist.bins() # weighted distance axis
p_total = dist.counts_total() # total distances
# To better visualize the distance peaks, we use a bar plot:
plt.figure(figsize=(10, 6))
plt.bar(bins, p_total, width=0.008, alpha=0.5, label="total (bar)")
plt.xlabel("Distance (Å)")
plt.ylabel("Weighted counts")
plt.title("Distance Histogram")
plt.legend()
plt.show()
# To clearly illustrate how the bin centers shifts, we recalculate the distance histogram without
# using weighted bins to compare with:
ausaxs.settings.histogram(weighted_bins=False, bin_width=0.1, bin_count=10000)
dist = mol.distance_histogram()
dist.truncate()
unweighted_bins = dist.bins() # unweighted distance axis
unweighted_p_total = dist.counts_total() # matching total distances
# We then plot the bin edges, along with the actual bin centers used in both calculations.
# This clearly illustrates the deviations within each bin due to the weighted bin approach.
bw = dist.get_bin_width()
ind = int(5/bw)
plt.figure(figsize=(14, 4))
bin_edges = np.arange(bw/2, len(bins)*bw, bw)[ind:ind+50]
plt.eventplot(bin_edges, orientation='horizontal', colors='k')
plt.plot(unweighted_bins[ind+1:ind+50], np.ones_like(unweighted_bins[ind+1:ind+50]), 'k.', alpha=0.7)
plt.plot(bins[ind+1:ind+50], np.ones_like(bins[ind+1:ind+50]), 'r.')
plt.gca().get_yaxis().set_visible(False) # hide y-axis
plt.gca().spines[['left', 'top', 'right']].set_visible(False) # hide all but the bottom frame
plt.xlabel("Distance (Å)")
plt.tight_layout()
plt.show() pyausaxs/pyausaxs/ 0000775 0000000 0000000 00000000000 15127143116 0014611 5 ustar 00root root 0000000 0000000 pyausaxs/pyausaxs/__init__.py 0000664 0000000 0000000 00000001120 15127143116 0016714 0 ustar 00root root 0000000 0000000 from .wrapper.PDBfile import read_pdb
from .wrapper.Datafile import read_data, create_datafile
from .wrapper.Molecule import create_molecule
from .wrapper.IterativeFit import manual_fit
from .wrapper.Models import ExvModel, ExvTable
from .wrapper.settings import settings
from .wrapper.sasview import sasview
from .wrapper.ExactDebye import unoptimized
from .wrapper.BackendObject import advanced
__all__ = [
"read_pdb", "read_data", "create_datafile", "create_molecule", "sasview", "settings", "manual_fit",
"ExvModel", "ExvTable", "unoptimized", "advanced"
]
__version__ = "1.0.10" pyausaxs/pyausaxs/__pyinstaller/ 0000775 0000000 0000000 00000000000 15127143116 0017455 5 ustar 00root root 0000000 0000000 pyausaxs/pyausaxs/__pyinstaller/__init__.py 0000664 0000000 0000000 00000000000 15127143116 0021554 0 ustar 00root root 0000000 0000000 pyausaxs/pyausaxs/__pyinstaller/hook-pyausaxs.py 0000664 0000000 0000000 00000000631 15127143116 0022642 0 ustar 00root root 0000000 0000000 from PyInstaller.utils.hooks import collect_data_files
from pyausaxs.loader import find_lib_path
import os
datas = collect_data_files('pyausaxs')
hiddenimports = []
binaries = []
lib_path = find_lib_path()
if os.path.exists(lib_path):
datas.append((lib_path, 'pyausaxs/resources'))
binaries.append((lib_path, '.'))
else:
raise FileNotFoundError(f"Library not found at expected path: {lib_path}") pyausaxs/pyausaxs/__pyinstaller/pyinstaller.py 0000664 0000000 0000000 00000000126 15127143116 0022374 0 ustar 00root root 0000000 0000000 from pathlib import Path
def get_hook_dirs():
return [str(Path(__file__).parent)] pyausaxs/pyausaxs/architecture.py 0000664 0000000 0000000 00000004513 15127143116 0017650 0 ustar 00root root 0000000 0000000 from enum import Enum
import platform
import cpuinfo
class OS(Enum):
WIN = 0
LINUX = 1
MAC = 2
UNKNOWN = 3
class CPUFeatures:
"""CPU feature detection for AUSAXS library compatibility."""
@staticmethod
def get_cpu_info():
try:
return cpuinfo.get_cpu_info()
except:
return {}
@staticmethod
def has_sse_support():
cpu_info = CPUFeatures.get_cpu_info()
flags = cpu_info.get('flags', [])
return any('sse' in flag.lower() for flag in flags)
@staticmethod
def has_avx_support():
cpu_info = CPUFeatures.get_cpu_info()
flags = cpu_info.get('flags', [])
return 'avx' in [flag.lower() for flag in flags]
@staticmethod
def has_avx2_support():
cpu_info = CPUFeatures.get_cpu_info()
flags = cpu_info.get('flags', [])
return 'avx2' in [flag.lower() for flag in flags]
@staticmethod
def get_architecture():
return platform.machine().lower()
@staticmethod
def is_compatible_architecture():
def is_compatible_macos():
arch = CPUFeatures.get_architecture()
return arch in ['x86_64', 'amd64', 'arm64']
def is_compatible_linux():
arch = CPUFeatures.get_architecture()
return arch in ['x86_64', 'amd64'] and CPUFeatures.has_avx2_support()
def is_compatible_windows():
arch = CPUFeatures.get_architecture()
return arch in ['x86_64', 'amd64'] and CPUFeatures.has_avx2_support()
match get_os():
case OS.MAC: return is_compatible_macos()
case OS.LINUX: return is_compatible_linux()
case OS.WIN: return is_compatible_windows()
case _: return False
def get_os():
if platform.system() == "Windows": return OS.WIN
elif platform.system() == "Linux": return OS.LINUX
elif platform.system() == "Darwin": return OS.MAC
return OS.UNKNOWN
def get_shared_lib_extension():
"""
Get the shared library extension for the current operating system, including the dot.
If the operating system is unknown, return an empty string.
"""
_os = get_os()
if _os == OS.WIN:
return ".dll"
elif _os == OS.LINUX:
return ".so"
elif _os == OS.MAC:
return ".dylib"
return "" pyausaxs/pyausaxs/integration.py 0000664 0000000 0000000 00000052607 15127143116 0017520 0 ustar 00root root 0000000 0000000 import multiprocessing
import ctypes as ct
from enum import Enum
from pyausaxs.loader import find_lib_path
from pyausaxs.architecture import CPUFeatures
class AUSAXSLIB:
class STATE(Enum):
UNINITIALIZED = 0
FAILED = 1
READY = 2
def __init__(self):
self.functions: ct.CDLL = None # type: ignore[assignment]
self.state = self.STATE.UNINITIALIZED
self.lib_path = find_lib_path()
self._check_cpu_compatibility()
self._attach_hooks()
self._test_integration()
def _check_cpu_compatibility(self):
"""Check if the current CPU is compatible with the AUSAXS library."""
if not CPUFeatures.is_compatible_architecture():
self.state = self.STATE.FAILED
raise RuntimeError(f"AUSAXS: Incompatible CPU architecture: {CPUFeatures.get_architecture()}")
return True
def _attach_hooks(self):
# skip if CPU compatibility check already failed
if self.state == self.STATE.FAILED:
return
self.state = self.STATE.READY
try:
self.functions = ct.CDLL(str(self.lib_path))
# test_integration
self.functions.test_integration.argtypes = [
ct.POINTER(ct.c_int) # test val
]
self.functions.test_integration.restype = None
# deallocate
self.functions.deallocate.argtypes = [
ct.c_int, # object id
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.deallocate.restype = None
# get_last_error_msg
self.functions.get_last_error_msg.argtypes = [
ct.POINTER(ct.c_char_p), # msg (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.get_last_error_msg.restype = None
# read_pdb
self.functions.pdb_read.argtypes = [
ct.c_char_p, # filename
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.pdb_read.restype = ct.c_int # return pdb id
# pdb_get_data
self.functions.pdb_get_data.argtypes = [
ct.c_int, # object id
ct.POINTER(ct.POINTER(ct.c_int)), # serial (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # name (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # altLoc (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # resName (output)
ct.POINTER(ct.POINTER(ct.c_char)), # chainID (output)
ct.POINTER(ct.POINTER(ct.c_int)), # resSeq (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # iCode (output)
ct.POINTER(ct.POINTER(ct.c_double)), # x (output)
ct.POINTER(ct.POINTER(ct.c_double)), # y (output)
ct.POINTER(ct.POINTER(ct.c_double)), # z (output)
ct.POINTER(ct.POINTER(ct.c_double)), # occupancy (output)
ct.POINTER(ct.POINTER(ct.c_double)), # tempFactor (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # element (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # charge (output)
ct.POINTER(ct.c_int), # n_atoms (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.pdb_get_data.restype = ct.c_int # return data id
# data_read
self.functions.data_read.argtypes = [
ct.c_char_p, # filename
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.data_read.restype = ct.c_int # return data id
# data_get_data
self.functions.data_get_data.argtypes = [
ct.c_int, # object id
ct.POINTER(ct.POINTER(ct.c_double)), # q vector (output)
ct.POINTER(ct.POINTER(ct.c_double)), # I vector (output)
ct.POINTER(ct.POINTER(ct.c_double)), # Ierr vector (output)
ct.POINTER(ct.c_int), # n_points (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.data_get_data.restype = ct.c_int # return data id
# molecule_from_file
self.functions.molecule_from_file.argtypes = [
ct.c_char_p, # filename
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_from_file.restype = ct.c_int # return mol id
# molecule_from_pdb_id
self.functions.molecule_from_pdb_id.argtypes = [
ct.c_int, # pdb id
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_from_pdb_id.restype = ct.c_int # return mol id
# molecule_from_arrays
self.functions.molecule_from_arrays.argtypes = [
ct.POINTER(ct.c_double), # x vector
ct.POINTER(ct.c_double), # y vector
ct.POINTER(ct.c_double), # z vector
ct.POINTER(ct.c_double), # weight vector
ct.c_int, # n_atoms
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_from_arrays.restype = ct.c_int # return mol id
# molecule_get_data
self.functions.molecule_get_data.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.POINTER(ct.c_double)), # ax_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # ay_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # az_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # aw_out (output)
ct.POINTER(ct.POINTER(ct.c_char_p)), # aform_factors_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # wx_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # wy_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # wz_out (output)
ct.POINTER(ct.POINTER(ct.c_double)), # ww_out (output)
ct.POINTER(ct.c_int), # na (output)
ct.POINTER(ct.c_int), # nw (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_get_data.restype = ct.c_int # return data id
# molecule_hydrate
self.functions.molecule_hydrate.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_hydrate.restype = None
# molecule_clear_hydration
self.functions.molecule_clear_hydration.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_clear_hydration.restype = None
# molecule_Rg
self.functions.molecule_Rg.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_double),# Rg (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_Rg.restype = None
# molecule_distance_histogram
self.functions.molecule_distance_histogram.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.POINTER(ct.c_double)), # aa (output)
ct.POINTER(ct.POINTER(ct.c_double)), # aw (output)
ct.POINTER(ct.POINTER(ct.c_double)), # ww (output)
ct.POINTER(ct.POINTER(ct.c_double)), # bin axis (output)
ct.POINTER(ct.c_int), # n_bins (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_distance_histogram.restype = ct.c_int # return obj id
# molecule_debye
self.functions.molecule_debye.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.POINTER(ct.c_double)), # q (output)
ct.POINTER(ct.POINTER(ct.c_double)), # I (output)
ct.POINTER(ct.c_int), # n_points (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye.restype = ct.c_int # return obj id
# molecule_debye_userq
self.functions.molecule_debye_userq.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_double), # q
ct.POINTER(ct.c_double), # I (output)
ct.c_int, # n_points
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye_userq.restype = None
# molecule_debye_raw
self.functions.molecule_debye_raw.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.POINTER(ct.c_double)), # q (output)
ct.POINTER(ct.POINTER(ct.c_double)), # I (output)
ct.POINTER(ct.c_int), # n_points (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye_raw.restype = ct.c_int # return obj id
# molecule_debye_raw_userq
self.functions.molecule_debye_raw_userq.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_double), # q
ct.POINTER(ct.c_double), # I (output)
ct.c_int, # n_points
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye_raw_userq.restype = None
# molecule_debye_exact
self.functions.molecule_debye_exact.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.POINTER(ct.c_double)), # q
ct.POINTER(ct.POINTER(ct.c_double)), # I (output)
ct.POINTER(ct.c_int), # n_points
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye_exact.restype = int # return obj id
# molecule_debye_exact_userq
self.functions.molecule_debye_exact_userq.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_double), # q
ct.POINTER(ct.c_double), # I (output)
ct.c_int, # n_points
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye_exact_userq.restype = None
# molecule_debye_fit
self.functions.molecule_debye_fit.argtypes = [
ct.c_int, # molecule id
ct.c_int, # data id
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.molecule_debye_fit.restype = int # return res id
# pdb_debye_fit
self.functions.pdb_debye_fit.argtypes = [
ct.c_int, # pdb id
ct.c_int, # data id
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.pdb_debye_fit.restype = None # return res id
# fit_get_fit_info
self.functions.fit_get_fit_info.argtypes = [
ct.c_int, # fit id
ct.POINTER(ct.POINTER(ct.c_char_p)), # pars (output)
ct.POINTER(ct.POINTER(ct.c_double)), # pvals (output)
ct.POINTER(ct.POINTER(ct.c_double)), # perr_min (output)
ct.POINTER(ct.POINTER(ct.c_double)), # perr_max (output)
ct.POINTER(ct.c_int), # n_pars (output)
ct.POINTER(ct.c_double), # chi_squared (output)
ct.POINTER(ct.c_int), # dof (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.fit_get_fit_info.restype = ct.c_int # return data id
# fit_get_fit_curves
self.functions.fit_get_fit_curves.argtypes = [
ct.c_int, # fit id
ct.POINTER(ct.POINTER(ct.c_double)), # q (output)
ct.POINTER(ct.POINTER(ct.c_double)), # I_data (output)
ct.POINTER(ct.POINTER(ct.c_double)), # I_err (output)
ct.POINTER(ct.POINTER(ct.c_double)), # I_model (output)
ct.POINTER(ct.c_int), # n_points (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.fit_get_fit_curves.restype = ct.c_int # return data id
# debye_no_ff
self.functions.debye_no_ff.argtypes = [
ct.POINTER(ct.c_double), # q vector
ct.POINTER(ct.c_double), # atom x vector
ct.POINTER(ct.c_double), # atom y vector
ct.POINTER(ct.c_double), # atom z vector
ct.POINTER(ct.c_double), # atom weight vector
ct.c_int, # nq (number of points in q)
ct.c_int, # nc (number of points in x, y, z, w)
ct.POINTER(ct.c_double), # Iq vector for return value
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.debye_no_ff.restype = None
# get_setting
self.functions.get_setting.argtypes = [
ct.c_char_p, # setting name
ct.POINTER(ct.POINTER(ct.c_char)), # type (output)
ct.POINTER(ct.POINTER(ct.c_char)), # value (output)
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.get_setting.restype = int # return temp res id
# set_setting
self.functions.set_setting.argtypes = [
ct.c_char_p, # setting name
ct.c_char_p, # new value
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_setting.restype = None
# set_exv_settings
self.functions.set_exv_settings.argtypes = [
ct.c_char_p, # exv_model
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_exv_settings.restype = None
# set_fit_settings
self.functions.set_fit_settings.argtypes = [
ct.c_uint, # sampled points
ct.c_uint, # max_iterations
ct.c_bool, # fit_excluded_volume
ct.c_bool, # fit_solvent_density
ct.c_bool, # fit_hydration
ct.c_bool, # fit_atomic_debye_waller
ct.c_bool, # fit_exv_debye_waller
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_fit_settings.restype = None
# set_grid_settings
self.functions.set_grid_settings.argtypes = [
ct.c_double, # water_scaling
ct.c_double, # cell_width
ct.c_double, # scaling
ct.c_double, # min_exv_radius
ct.c_uint, # min_bins
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_grid_settings.restype = None
# set_hist_settings
self.functions.set_hist_settings.argtypes = [
ct.c_uint, # skip
ct.c_double, # qmin
ct.c_double, # qmax
ct.c_bool, # weighted_bins
ct.c_double, # bin_width
ct.c_uint, # n_bins
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_hist_settings.restype = None
# set_molecule_settings
self.functions.set_molecule_settings.argtypes = [
ct.c_bool, # center
ct.c_bool, # throw_on_unknown_atom
ct.c_bool, # implicit_hydrogens
ct.c_bool, # use_occupancy
ct.c_char_p, # exv_set
ct.c_char_p, # hydration_strategy
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_molecule_settings.restype = None
# set_general_settings
self.functions.set_general_settings.argtypes = [
ct.c_bool, # offline
ct.c_bool, # verbose
ct.c_bool, # warnings
ct.c_uint, # threads
ct.POINTER(ct.c_int) # status (0 = success)
]
self.functions.set_general_settings.restype = None
# iterative_fit_init
self.functions.iterative_fit_init.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_int) # return status (0 = success)
]
self.functions.iterative_fit_init.restype = ct.c_int # return iterative fit id
# iterative_fit_init_userq
self.functions.iterative_fit_init_userq.argtypes = [
ct.c_int, # molecule id
ct.POINTER(ct.c_double),# q vector to use for fitting
ct.c_int, # n_points q
ct.POINTER(ct.c_int) # return status (0 = success)
]
self.functions.iterative_fit_init_userq.restype = ct.c_int # return iterative fit id
# iterative_fit_evaluate
self.functions.iterative_fit_evaluate.argtypes = [
ct.c_int, # iterative fit id
ct.POINTER(ct.c_double), # parameters vector
ct.c_int, # number of parameters
ct.POINTER(ct.POINTER(ct.c_double)), # resulting I vector
ct.POINTER(ct.c_int), # number of points in resulting I vector
ct.POINTER(ct.c_int), # return status (0 = success)
]
self.functions.iterative_fit_evaluate.restype = None
# iterative_fit_evaluate_userq
self.functions.iterative_fit_evaluate_userq.argtypes = [
ct.c_int, # iterative fit id
ct.POINTER(ct.c_double), # parameters vector
ct.c_int, # number of parameters
ct.POINTER(ct.c_double), # q vector to evaluate
ct.POINTER(ct.c_double), # resulting I vector
ct.c_int, # number of points in q vector
ct.POINTER(ct.c_int), # return status (0 = success)
]
self.functions.iterative_fit_evaluate_userq.restype = None
self.state = self.STATE.READY
except Exception as e:
self.state = self.STATE.FAILED
raise RuntimeError(f"AUSAXS: Unexpected error during library integration: {e}")
def _test_integration(self):
"""
Test the integration of the AUSAXS library by running a simple test function in a separate process.
This protects the main thread from potential segfaults due to e.g. incompatible architectures.
"""
if (self.state != self.STATE.READY):
return
try:
# we need a queue to access the return value
queue = multiprocessing.Queue()
p = multiprocessing.Process(target=_run, args=(self.lib_path, queue))
p.start()
p.join()
if p.exitcode == 0: # process successfully terminated
val = queue.get_nowait() # get the return value
if (val != 6): # test_integration increments the test value by 1
raise Exception("AUSAXS integration test failed. Test value was not incremented")
else:
raise Exception(f"AUSAXS: External invocation seems to have crashed (exit code \"{p.exitcode}\").")
except Exception as e:
self.state = self.STATE.FAILED
raise RuntimeError(f"AUSAXS: Unexpected integration test failure: \"{e}\".")
def ready(self):
return self.state == self.STATE.READY
def _run(lib_path, queue):
"""
Helper method for AUSAXSLIB._test_integration, which must be defined in global scope to be picklable.
"""
func = ct.CDLL(str(lib_path))
func.test_integration.argtypes = [ct.POINTER(ct.c_int)]
func.test_integration.restype = None
test_val = ct.c_int(5)
func.test_integration(ct.byref(test_val))
queue.put(test_val.value) pyausaxs/pyausaxs/loader.py 0000664 0000000 0000000 00000000633 15127143116 0016433 0 ustar 00root root 0000000 0000000 import importlib.resources as pkg_resources
from pyausaxs.architecture import get_shared_lib_extension
def find_lib_path():
ext = get_shared_lib_extension()
lib_file = pkg_resources.files("pyausaxs").joinpath("resources", "libausaxs" + ext)
with pkg_resources.as_file(lib_file) as p:
return str(p)
raise FileNotFoundError(f"AUSAXS: could not find library at expected path: {lib_file}") pyausaxs/pyausaxs/wrapper/ 0000775 0000000 0000000 00000000000 15127143116 0016271 5 ustar 00root root 0000000 0000000 pyausaxs/pyausaxs/wrapper/AUSAXS.py 0000664 0000000 0000000 00000010157 15127143116 0017653 0 ustar 00root root 0000000 0000000 from pyausaxs.integration import AUSAXSLIB
from typing import Union, Optional
import ctypes as ct
import numpy as np
import threading
def _check_array_inputs(*arrays: Union[list, np.ndarray], names: list[str] | None = None) -> None:
"""Check that all input arrays are either lists or numpy arrays."""
if names is None:
names = [f"array_{i}" for i in range(len(arrays))]
for name, arr in zip(names, arrays):
if not isinstance(arr, (list, np.ndarray, tuple)):
raise TypeError(f"{name} must be a list, tuple, or numpy array, got {type(arr)} instead.")
def _check_similar_length(*arrays: Union[list, np.ndarray], msg: str) -> None:
"""Check that all input arrays have the same length."""
lengths = [len(arr) for arr in arrays]
if len(set(lengths)) != 1:
names = [f"array_{i}" for i in range(len(arrays))]
raise ValueError(f"{msg}, but got lengths: {dict(zip(names, lengths))}")
def _as_numpy_f64_arrays(*arrays: Union[list, np.ndarray]) -> list[np.ndarray]:
"""Convert all input arrays to numpy arrays of type float64."""
np_arrays = []
for arr in arrays:
if isinstance(arr, list) or isinstance(arr, tuple):
np_arr = np.array(arr, dtype=np.float64)
elif isinstance(arr, np.ndarray):
np_arr = arr.astype(np.float64)
else:
raise TypeError(f"Input must be a list or numpy array, got {type(arr)} instead.")
np_arrays.append(np_arr)
return np_arrays
def _check_error_code(status: ct.c_int, function_name: str) -> None:
"""Check the status code returned by AUSAXS functions and raise an error if non-zero."""
if status.value != 0:
ausaxs = AUSAXS()
msg = ct.c_char_p()
status_msg = ct.c_int()
ausaxs.lib().functions.get_last_error_msg(ct.byref(msg), ct.byref(status_msg))
if status_msg.value != 0:
raise RuntimeError(f"AUSAXS: \"{function_name}\" failed with error code {status.value}.")
error_message = msg.value.decode('utf-8') if msg.value is not None else "Unknown error"
raise RuntimeError(f"AUSAXS: \"{function_name}\" failed with error code {status.value}: \n\"{error_message}\"")
class AUSAXS:
_instance: "AUSAXS" = None # type: ignore[assignment]
def __new__(cls):
if cls._instance: return cls._instance
with threading.Lock():
if cls._instance is None:
cls._instance = super(AUSAXS, cls).__new__(cls)
cls._instance._initialized = False
return cls._instance
def __init__(self):
if self._initialized:
return
self._lib = None
self._ready = False
self._init_error = None
try:
self._lib = AUSAXSLIB()
self._ready = self._lib.ready()
except Exception as e:
self._ready = False
self._init_error = e
finally:
self._initialized = True
@classmethod
def reset_singleton(cls):
"""Reset the singleton instance."""
cls._instance = None
@classmethod
def ready(cls) -> bool:
"""Check if the AUSAXS library is ready for use."""
return cls._instance._ready
@classmethod
def init_error(cls) -> Optional[Exception]:
"""Return the initialization error, if any."""
return cls._instance._init_error
@classmethod
def lib(cls) -> AUSAXSLIB:
"""Get the underlying AUSAXSLIB instance."""
if not cls.ready():
raise RuntimeError(f"AUSAXS: library failed to initialize. Reason: {cls.init_error()}")
return cls._instance._lib
@classmethod
def deallocate(cls, object_id: int) -> None:
"""Deallocate an object in the AUSAXS library by its ID."""
if not cls.ready():
raise RuntimeError(f"AUSAXS: library failed to initialize. Reason: {cls.init_error()}")
if not isinstance(object_id, int):
raise TypeError(f"object_id must be of type int, got {type(object_id)} instead.")
status = ct.c_int()
cls.lib().functions.deallocate(object_id, ct.byref(status))
_check_error_code(status, "deallocate") pyausaxs/pyausaxs/wrapper/BackendObject.py 0000664 0000000 0000000 00000003542 15127143116 0021325 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS
class BackendObject:
__slots__ = ['_object_id', '_auto_gc']
def _get_id(self) -> int:
"""Get the underlying C++ object ID."""
if self._object_id == -1:
raise RuntimeError("BackendObject: Attempted to use an invalid or deallocated object.")
return self._object_id
def _set_id(self, id: int) -> None:
"""Set the underlying C++ object ID."""
self._object_id = id
def __init__(self):
self._object_id: int = -1
self._auto_gc = True
def __del__(self):
if self._auto_gc and self._object_id != -1:
ausaxs = AUSAXS()
ausaxs.deallocate(self._object_id)
class advanced:
@staticmethod
def detach(backend_object: BackendObject):
"""
Detach the lifetime of the underlying C++ object from the BackendObject instance.
After invoking this method, _you_ are responsible for invoking `deallocate` on the object for proper cleanup.
"""
backend_object._auto_gc = False
@staticmethod
def attach(backend_object: BackendObject):
"""
Reattach the lifetime of the underlying C++ object to the BackendObject instance.
After invoking this method, the BackendObject instance will automatically deallocate the C++ object upon destruction.
"""
backend_object._auto_gc = True
@staticmethod
def deallocate(backend_object: BackendObject):
"""
Immediately deallocate the underlying C++ object associated with the BackendObject instance.
After invoking this method, the object is rendered unusable.
"""
if backend_object._object_id != -1:
ausaxs = AUSAXS()
ausaxs.deallocate(backend_object._object_id)
backend_object._object_id = -1
backend_object._auto_gc = False pyausaxs/pyausaxs/wrapper/Datafile.py 0000664 0000000 0000000 00000007453 15127143116 0020365 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code, _check_array_inputs, _as_numpy_f64_arrays, _check_similar_length
from .BackendObject import BackendObject
from typing import overload
import ctypes as ct
import numpy as np
class Datafile(BackendObject):
__slots__ = ['_data']
@overload
def __init__(self, filename: str): ...
@overload
def __init__(self, q: list[float] | np.ndarray, I: list[float] | np.ndarray, Ierr: list[float] | np.ndarray): ...
def __init__(self, *args): # type: ignore[reportInconsistentOverload]
super().__init__()
self._data: dict[str, np.ndarray] = {}
def init_filename(filename: str):
self._read_data(filename)
def init_arrays(q: list[float] | np.ndarray, I: list[float] | np.ndarray, Ierr: list[float] | np.ndarray):
_check_array_inputs(q, I, Ierr, names=['q', 'I', 'Ierr'])
_check_similar_length(q, I, Ierr, msg="q, I, and Ierr must have the same length")
q_arr, I_arr, Ierr_arr = _as_numpy_f64_arrays(q, I, Ierr)
self._data['q'] = q_arr
self._data['I'] = I_arr
self._data['Ierr'] = Ierr_arr
if len(args) == 1 and isinstance(args[0], str):
init_filename(args[0])
elif len(args) == 3:
init_arrays(args[0], args[1], args[2])
else:
raise TypeError("Datafile constructor accepts either a filename (str) or three arrays (q, I, Ierr).")
def _read_data(self, filename: str) -> None:
ausaxs = AUSAXS()
filename_c = filename.encode('utf-8')
status = ct.c_int()
self._object_id = ausaxs.lib().functions.data_read(
filename_c,
ct.byref(status)
)
_check_error_code(status, "read_data")
def _get_data(self) -> None:
if self._data: return
ausaxs = AUSAXS()
q_ptr = ct.POINTER(ct.c_double)()
I_ptr = ct.POINTER(ct.c_double)()
Ierr_ptr = ct.POINTER(ct.c_double)()
n_points = ct.c_int()
status = ct.c_int()
data_id = ausaxs.lib().functions.data_get_data(
self._get_id(),
ct.byref(q_ptr),
ct.byref(I_ptr),
ct.byref(Ierr_ptr),
ct.byref(n_points),
ct.byref(status)
)
_check_error_code(status, "data_get_data")
n = n_points.value
self._data["q"] = np.array([q_ptr[i] for i in range(n)], dtype=np.float64)
self._data["I"] = np.array([I_ptr[i] for i in range(n)], dtype=np.float64)
self._data["Ierr"] = np.array([Ierr_ptr[i] for i in range(n)], dtype=np.float64)
ausaxs.deallocate(data_id)
def q(self) -> np.ndarray:
"""Get the q-vector (scattering vector) as numpy array."""
self._get_data()
return self._data['q']
def I(self) -> np.ndarray:
"""Get the scattering intensity as numpy array."""
self._get_data()
return self._data['I']
def Ierr(self) -> np.ndarray:
"""Get the intensity error values as numpy array."""
self._get_data()
return self._data['Ierr']
def dict(self) -> dict[str, np.ndarray]:
"""Get all data arrays as a dictionary with keys: 'q', 'I', 'Ierr'."""
self._get_data()
return self._data
def data(self) -> list[np.ndarray]:
"""Get all data arrays as a list of numpy arrays: (q, I, Ierr)."""
self._get_data()
return [self._data['q'], self._data['I'], self._data['Ierr']]
def read_data(filename: str) -> Datafile:
"""Read a data file and return a DataFile object."""
return Datafile(filename)
def create_datafile(q: list[float] | np.ndarray, I: list[float] | np.ndarray, Ierr: list[float] | np.ndarray) -> Datafile:
"""Create a DataFile object from given q, I, and Ierr arrays."""
return Datafile(q, I, Ierr) pyausaxs/pyausaxs/wrapper/ExactDebye.py 0000664 0000000 0000000 00000003647 15127143116 0020672 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code, _check_array_inputs, _check_similar_length, _as_numpy_f64_arrays
from .Molecule import Molecule
import ctypes as ct
import numpy as np
class unoptimized():
@staticmethod
def debye_exact(molecule: Molecule, q_vals: list[float] | np.ndarray | None = None) -> tuple[np.ndarray, np.ndarray]:
"""
Calculate the exact Debye scattering intensity of the molecule. No form factors will be applied.
Warning: This method is _not_ optimized, and may be very slow for large molecules. It is only meant for testing and validation purposes.
Returns: (q, I)
"""
ausaxs = AUSAXS()
if q_vals is not None:
q = _as_numpy_f64_arrays(q_vals)[0]
i = np.zeros_like(q, dtype=np.float64)
n_q = ct.c_int(len(q_vals))
status = ct.c_int()
ausaxs.lib().functions.molecule_debye_exact_userq(
molecule._get_id(),
q.ctypes.data_as(ct.POINTER(ct.c_double)),
i.ctypes.data_as(ct.POINTER(ct.c_double)),
n_q,
ct.byref(status)
)
_check_error_code(status, "unoptimized_debye_exact_q")
return q, i
else:
q_ptr = ct.POINTER(ct.c_double)()
i_ptr = ct.POINTER(ct.c_double)()
n_q = ct.c_int()
status = ct.c_int()
tmp_id = ausaxs.lib().functions.molecule_debye_exact(
molecule._get_id(),
ct.byref(q_ptr),
ct.byref(i_ptr),
ct.byref(n_q),
ct.byref(status)
)
_check_error_code(status, "unoptimized_debye_exact")
n = n_q.value
q = np.array([q_ptr[i] for i in range(n)], dtype=np.float64)
i = np.array([i_ptr[i] for i in range(n)], dtype=np.float64)
ausaxs.deallocate(tmp_id)
return q, i pyausaxs/pyausaxs/wrapper/FitResult.py 0000664 0000000 0000000 00000013277 15127143116 0020576 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code
from .BackendObject import BackendObject
from typing import Any, TYPE_CHECKING
import ctypes as ct
import numpy as np
if TYPE_CHECKING:
from matplotlib.figure import Figure
class FitResult(BackendObject):
def __init__(self, id: int):
super().__init__()
self._set_id(id)
self._fit_info: dict[str, Any] = {}
self._fit_curves: list[np.ndarray] = []
def _get_fit_curves(self) -> None:
if self._fit_curves: return
ausaxs = AUSAXS()
q_ptr = ct.POINTER(ct.c_double)()
I_data_ptr = ct.POINTER(ct.c_double)()
I_err_ptr = ct.POINTER(ct.c_double)()
I_model_ptr = ct.POINTER(ct.c_double)()
n_points = ct.c_int()
status = ct.c_int()
data_id = ausaxs.lib().functions.fit_get_fit_curves(
self._get_id(),
ct.byref(q_ptr),
ct.byref(I_data_ptr),
ct.byref(I_err_ptr),
ct.byref(I_model_ptr),
ct.byref(n_points),
ct.byref(status)
)
_check_error_code(status, "fit_get_fit_curves")
n = n_points.value
self._fit_curves = [
np.array([q_ptr[i] for i in range(n)], dtype=np.float64),
np.array([I_data_ptr[i] for i in range(n)], dtype=np.float64),
np.array([I_err_ptr[i] for i in range(n)], dtype=np.float64),
np.array([I_model_ptr[i] for i in range(n)], dtype=np.float64)
]
ausaxs.deallocate(data_id)
def _get_fit_info(self) -> None:
if self._fit_info: return
ausaxs = AUSAXS()
pars_ptr = ct.POINTER(ct.c_char_p)()
pvals_ptr = ct.POINTER(ct.c_double)()
perr_min_ptr = ct.POINTER(ct.c_double)()
perr_max_ptr = ct.POINTER(ct.c_double)()
n_pars = ct.c_int()
chi2 = ct.c_double()
dof = ct.c_int()
status = ct.c_int()
data_id = ausaxs.lib().functions.fit_get_fit_info(
self._get_id(),
ct.byref(pars_ptr),
ct.byref(pvals_ptr),
ct.byref(perr_min_ptr),
ct.byref(perr_max_ptr),
ct.byref(n_pars),
ct.byref(chi2),
ct.byref(dof),
ct.byref(status)
)
_check_error_code(status, "fit_get_fit_info")
n = n_pars.value
self._fit_info["pars"] = [pars_ptr[i].decode('utf-8') for i in range(n)]
self._fit_info["pvals"] = [pvals_ptr[i] for i in range(n)]
self._fit_info["perr_min"] = [perr_min_ptr[i] for i in range(n)]
self._fit_info["perr_max"] = [perr_max_ptr[i] for i in range(n)]
self._fit_info["chi2"] = chi2.value
self._fit_info["dof"] = dof.value
ausaxs.deallocate(data_id)
def chi2(self) -> float:
"""Absolute chi-squared value for the fit."""
self._get_fit_info()
return self._fit_info["chi2"]
def chi2r(self) -> float:
"""Reduced chi-squared value for the fit."""
self._get_fit_info()
return self._fit_info["chi2"] / self._fit_info["dof"]
def dof(self) -> int:
"""Number of degrees of freedom for the fit."""
self._get_fit_info()
return self._fit_info["dof"]
def fit_parameters(self) -> dict[str, tuple[float, float, float]]:
"""Returns a dictionary of fit parameters with their values and errors."""
self._get_fit_info()
params = {}
for i, name in enumerate(self._fit_info["pars"]):
params[name] = (
self._fit_info["pvals"][i],
self._fit_info["perr_min"][i],
self._fit_info["perr_max"][i]
)
return params
def fit_curves(self) -> list[np.ndarray]:
"""Returns q, I_data, I_err, I_model arrays."""
self._get_fit_curves()
return self._fit_curves
def fitted_curve(self) -> np.ndarray:
"""Returns the fitted intensity curve."""
self._get_fit_curves()
return self._fit_curves[3]
def data_curve(self) -> tuple[np.ndarray, np.ndarray, np.ndarray]:
"""Returns q, I, Ierr arrays from the data."""
self._get_fit_curves()
return self._fit_curves[0], self._fit_curves[1], self._fit_curves[2]
def residuals(self) -> np.ndarray:
"""Returns the normalized residuals."""
self._get_fit_curves()
return (self._fit_curves[1] - self._fit_curves[3])/self._fit_curves[2]
def plot(self) -> "Figure":
"""Plot the fit results using matplotlib."""
import importlib.util
plt = importlib.util.find_spec("matplotlib")
if plt is None:
raise ImportError("matplotlib is required for plotting fit results.")
import matplotlib.figure as fig
import matplotlib.pyplot as plt
self._get_fit_curves()
q = self._fit_curves[0]
I_data = self._fit_curves[1]
I_err = self._fit_curves[2]
I_model = self._fit_curves[3]
fig, ax = plt.subplots(2, 1, figsize=(10, 6), sharex=True, gridspec_kw={'height_ratios': [3, 1], 'hspace': 0.05})
ax[0].errorbar(q, I_data, yerr=I_err, fmt='ko', markersize=4)
ax[0].plot(q, I_model, '-', label=f'$\\chi^2_r = {self.chi2r():.2f}$', color='red', lw=2, zorder=10)
ax[0].set_xscale('log')
ax[0].set_yscale('log')
ax[0].set_ylabel('Intensity')
ax[0].legend()
residuals = (I_data - I_model) / I_err
ax[1].plot(q, residuals, 'ko', markersize=4)
ax[1].axhline(0, color='k', linestyle='--')
ax[1].set_xscale('log')
ax[1].set_xlabel('q [$\\AA^{-1}$]')
ax[1].set_ylabel('Residuals')
plt.tight_layout()
return fig pyausaxs/pyausaxs/wrapper/Histogram.py 0000664 0000000 0000000 00000003220 15127143116 0020575 0 ustar 00root root 0000000 0000000 import numpy as np
from pyausaxs.wrapper.settings import settings
class Histogram:
__slots__ = ['_bins', '_aa', '_aw', '_ww']
def __init__(self, bins, aa, aw, ww):
self._bins = bins
self._aa = aa
self._aw = aw
self._ww = ww
def truncate(self) -> None:
"""
Truncate the data to remove all zero-values following the last nonzero index.
The resulting data will still have the same size.
"""
i = len(self._bins)
for i in range(len(self._bins)-1, 1, -1):
if self._aa[i] + self._aw[i] + self._ww[i] != 0:
break
self._bins = self._bins[:i]
self._aa = self._aa[:i]
self._aw = self._aw[:i]
self._ww = self._ww[:i]
def counts_aa(self) -> np.ndarray:
"""The atomic-atomic distance counts."""
return self._aa
def counts_ww(self) -> np.ndarray:
"""The water-water (hydration shell) distance counts."""
return self._ww
def counts_aw(self) -> np.ndarray:
"""The atomic-water (hydration shell) distance counts."""
return self._aw
def counts_total(self) -> np.ndarray:
"""The total distance counts."""
return self._aa + self._ww + self._aw
def counts(self) -> np.ndarray:
"""The total distance counts."""
return self.counts_total()
def bins(self) -> np.ndarray:
return self._bins
@staticmethod
def get_bin_width() -> float:
"""Get the current histogram bin width setting."""
return float(settings._get("bin_width")) #! remove redundant conversion once AUSAXS setting API has been refactored pyausaxs/pyausaxs/wrapper/IterativeFit.py 0000664 0000000 0000000 00000007405 15127143116 0021250 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code, _check_array_inputs, _as_numpy_f64_arrays
from .BackendObject import BackendObject
from .Molecule import Molecule
from .Datafile import Datafile
import ctypes as ct
import numpy as np
from typing import overload
class IterativeFit(BackendObject):
"""Manual fitting class for step-by-step SAXS fitting control."""
@overload
def __init__(self, mol: Molecule, q_vals: list[float] | np.ndarray): ...
@overload
def __init__(self, mol: Molecule, data: Datafile): ...
def __init__(self, mol: Molecule, arg: list[float] | np.ndarray | Datafile = None): # type: ignore[reportInconsistentOverload]
super().__init__()
self.ausaxs = AUSAXS()
if isinstance(arg, Datafile):
arg = arg.q()
if arg is not None:
q_vals = _as_numpy_f64_arrays(arg)[0]
status = ct.c_int()
self._set_id(self.ausaxs._lib.functions.iterative_fit_init_userq(
mol._get_id(),
q_vals.ctypes.data_as(ct.POINTER(ct.c_double)),
ct.c_int(len(q_vals)),
ct.byref(status)
))
_check_error_code(status, "iterative_fit_init_userq")
else:
status = ct.c_int()
self._set_id(self.ausaxs._lib.functions.iterative_fit_init(
mol._get_id(),
ct.byref(status)
))
_check_error_code(status, "iterative_fit_init")
@overload
def evaluate(self, params: np.ndarray | list[float] | tuple) -> np.ndarray: ...
@overload
def evaluate(self, params: np.ndarray | list[float] | tuple, q: np.ndarray | list[float]) -> np.ndarray: ...
def evaluate(self, params: np.ndarray | list[float] | tuple, q: np.ndarray | list[float] = None) -> np.ndarray: # type: ignore[reportInconsistentOverload]
"""Perform one fitting iteration and return the current I(q)."""
_check_array_inputs(params)
params_array = _as_numpy_f64_arrays(params)[0]
if q is not None:
_check_array_inputs(q)
q_array = _as_numpy_f64_arrays(q)[0]
out_ptr = np.zeros(len(q_array), dtype=np.float64)
status = ct.c_int()
self.ausaxs._lib.functions.iterative_fit_evaluate_userq(
self._get_id(),
params_array.ctypes.data_as(ct.POINTER(ct.c_double)),
ct.c_int(len(params_array)),
q_array.ctypes.data_as(ct.POINTER(ct.c_double)),
out_ptr.ctypes.data_as(ct.POINTER(ct.c_double)),
ct.c_int(len(q_array)),
ct.byref(status)
)
_check_error_code(status, "iterative_fit_evaluate_userq")
return out_ptr
else:
out_ptr = ct.POINTER(ct.c_double)()
out_n = ct.c_int()
status = ct.c_int()
self.ausaxs._lib.functions.iterative_fit_evaluate(
self._get_id(),
params_array.ctypes.data_as(ct.POINTER(ct.c_double)),
ct.c_int(len(params_array)),
ct.byref(out_ptr),
ct.byref(out_n),
ct.byref(status)
)
_check_error_code(status, "iterative_fit_evaluate")
return np.ctypeslib.as_array(out_ptr, shape=(out_n.value,)).copy()
@overload
def manual_fit(mol: Molecule, q_vals: list[float] | np.ndarray) -> IterativeFit: ...
@overload
def manual_fit(mol: Molecule, data: Datafile) -> IterativeFit: ...
@overload
def manual_fit(mol: Molecule) -> IterativeFit: ...
def manual_fit(mol: Molecule, arg=None) -> IterativeFit: # type: ignore[reportInconsistentOverload]
"""Start a fitting session with manual control over the fitting session."""
return IterativeFit(mol, arg) if arg is not None else IterativeFit(mol) pyausaxs/pyausaxs/wrapper/Models.py 0000664 0000000 0000000 00000003777 15127143116 0020104 0 ustar 00root root 0000000 0000000 from __future__ import annotations
from enum import Enum as enum
class ExvModel(enum):
simple = "simple"
# average = "average"
fraser = "fraser"
# grid_base = "grid-base"
# grid_scalable = "grid-scalable"
grid = "grid"
# crysol = "crysol"
# foxs = "foxs"
# pepsi = "pepsi"
# waxsis = "waxsis"
none = "none"
@staticmethod
def validate(model: ExvModel | str) -> ExvModel:
if not isinstance(model, ExvModel):
try:
model = ExvModel(model)
except ValueError:
raise ValueError(f"Invalid ExvModel: {model}. Valid models are: {[m.value for m in ExvModel]}")
return model
class ExvTable(enum):
traube = "traube"
voronoi_implicit_H = "voronoi_implicit_h"
voronoi_explicit_H = "voronoi_explicit_h"
minimum_fluctutation_implicit_H = "minimum_fluctuation_implicit_h"
minimum_fluctutation_explicit_H = "minimum_fluctuation_explicit_h"
vdw = "vdw"
@staticmethod
def alternate_names() -> list[str]:
return ["voronoi", "mf"]
@staticmethod
def validate(table: ExvTable | str) -> ExvTable:
if not isinstance(table, ExvTable):
match table.lower(): # match alternate names
case "voronoi": table = ExvTable.voronoi_implicit_H
case "mf": table = ExvTable.minimum_fluctutation_implicit_H
try:
table = ExvTable(table)
except ValueError:
raise ValueError(f"Invalid ExvTable: {table}. Valid tables are: {[t.value for t in ExvTable]}")
return table
class WaterModel(enum):
radial = "radial"
axes = "axes"
none = "none"
@staticmethod
def validate(model: WaterModel | str) -> WaterModel:
if not isinstance(model, WaterModel):
try:
model = WaterModel(model)
except ValueError:
raise ValueError(f"Invalid WaterModel: {model}. Valid models are: {[m.value for m in WaterModel]}")
return model pyausaxs/pyausaxs/wrapper/Molecule.py 0000664 0000000 0000000 00000030733 15127143116 0020416 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code, _check_array_inputs, _check_similar_length, _as_numpy_f64_arrays
from .BackendObject import BackendObject
from .PDBfile import PDBfile
from .Histogram import Histogram
from .Datafile import Datafile
from .FitResult import FitResult
import ctypes as ct
import numpy as np
from typing import overload
class Molecule(BackendObject):
__slots__ = ['_atom_data', '_water_data']
def __init__(self, *args):
super().__init__()
self._atom_data: dict[str, np.ndarray] = {}
self._water_data: dict[str, np.ndarray] = {}
self._create_molecule(*args)
def _create_molecule_from_file(self, filename: str) -> None:
ausaxs = AUSAXS()
filename_c = filename.encode('utf-8')
status = ct.c_int()
self._set_id(ausaxs.lib().functions.molecule_from_file(
filename_c,
ct.byref(status)
))
_check_error_code(status, "_create_molecule_from_file")
def _create_molecule_from_pdb(self, pdb: PDBfile) -> None:
ausaxs = AUSAXS()
status = ct.c_int()
self._set_id(ausaxs.lib().functions.molecule_from_pdb_id(
pdb._get_id(),
ct.byref(status)
))
_check_error_code(status, "_create_molecule_from_pdb")
def _create_molecule_from_arrays(
self, x: np.ndarray | list[float], y: np.ndarray | list[float], z: np.ndarray | list[float], w: np.ndarray | list[float]
) -> None:
_check_array_inputs(
x, y, z, w,
names=['x', 'y', 'z', 'w']
)
_check_similar_length(x, y, z, w, msg="Atomic coordinates and weights must have the same length")
x, y, z, w = _as_numpy_f64_arrays(x, y, z, w)
ausaxs = AUSAXS()
n_atoms = ct.c_int(len(x))
status = ct.c_int()
self._set_id(ausaxs.lib().functions.molecule_from_arrays(
x.ctypes.data_as(ct.POINTER(ct.c_double)),
y.ctypes.data_as(ct.POINTER(ct.c_double)),
z.ctypes.data_as(ct.POINTER(ct.c_double)),
w.ctypes.data_as(ct.POINTER(ct.c_double)),
n_atoms,
ct.byref(status)
))
_check_error_code(status, "_create_molecule_from_arrays")
def _create_molecule(self, *args) -> None:
if len(args) == 1 and isinstance(args[0], str):
self._create_molecule_from_file(args[0])
elif len(args) == 1 and isinstance(args[0], PDBfile):
self._create_molecule_from_pdb(args[0])
elif len(args) == 4:
self._create_molecule_from_arrays(args[0], args[1], args[2], args[3])
else:
raise TypeError(
"Invalid arguments to create Molecule. " \
"Expected (filename: str), (pdb: PDBfile), or (x: array, y: array, z: array, weights: array)."
)
def _get_data(self) -> None:
if self._atom_data: return
ausaxs = AUSAXS()
ax_ptr = ct.POINTER(ct.c_double)()
ay_ptr = ct.POINTER(ct.c_double)()
az_ptr = ct.POINTER(ct.c_double)()
aw_ptr = ct.POINTER(ct.c_double)()
aff_ptr = ct.POINTER(ct.c_char_p)()
wx_ptr = ct.POINTER(ct.c_double)()
wy_ptr = ct.POINTER(ct.c_double)()
wz_ptr = ct.POINTER(ct.c_double)()
ww_ptr = ct.POINTER(ct.c_double)()
n_atoms = ct.c_int()
n_weights = ct.c_int()
status = ct.c_int()
data_id = ausaxs.lib().functions.molecule_get_data(
self._get_id(),
ct.byref(ax_ptr),
ct.byref(ay_ptr),
ct.byref(az_ptr),
ct.byref(aw_ptr),
ct.byref(aff_ptr),
ct.byref(wx_ptr),
ct.byref(wy_ptr),
ct.byref(wz_ptr),
ct.byref(ww_ptr),
ct.byref(n_atoms),
ct.byref(n_weights),
ct.byref(status)
)
_check_error_code(status, "molecule_get_data")
n = n_atoms.value
self._atom_data["x"] = np.array([ax_ptr[i] for i in range(n)], dtype=np.float64)
self._atom_data["y"] = np.array([ay_ptr[i] for i in range(n)], dtype=np.float64)
self._atom_data["z"] = np.array([az_ptr[i] for i in range(n)], dtype=np.float64)
self._atom_data["weights"] = np.array([aw_ptr[i] for i in range(n)], dtype=np.float64)
self._atom_data["ff_type"] = np.array([aff_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
m = n_weights.value
self._water_data["x"] = np.array([wx_ptr[i] for i in range(m)], dtype=np.float64)
self._water_data["y"] = np.array([wy_ptr[i] for i in range(m)], dtype=np.float64)
self._water_data["z"] = np.array([wz_ptr[i] for i in range(m)], dtype=np.float64)
self._water_data["weights"] = np.array([ww_ptr[i] for i in range(m)], dtype=np.float64)
self._water_data["ff_type"] = "OH"
ausaxs.deallocate(data_id)
def hydrate(self) -> None:
"""Add a hydration shell to the molecule."""
ausaxs = AUSAXS()
status = ct.c_int()
ausaxs.lib().functions.molecule_hydrate(
self._get_id(),
ct.byref(status)
)
_check_error_code(status, "molecule_hydrate")
self._atom_data = {}
self._water_data = {}
def clear_hydration(self) -> None:
"""Remove the hydration shell from the molecule."""
ausaxs = AUSAXS()
status = ct.c_int()
ausaxs.lib().functions.molecule_clear_hydration(
self._get_id(),
ct.byref(status)
)
_check_error_code(status, "molecule_clear_hydration")
self._atom_data = {}
self._water_data = {}
def radius_of_gyration(self) -> float:
"""Get the radius of gyration of the molecule."""
ausaxs = AUSAXS()
rg = ct.c_double()
status = ct.c_int()
ausaxs.lib().functions.molecule_Rg(
self._get_id(),
ct.byref(rg),
ct.byref(status)
)
_check_error_code(status, "molecule_radius_of_gyration")
return rg.value
def Rg(self) -> float:
return self.radius_of_gyration()
def distance_histogram(self) -> Histogram:
"""Get the partial distance histogram of the molecule."""
ausaxs = AUSAXS()
aa_ptr = ct.POINTER(ct.c_double)()
aw_ptr = ct.POINTER(ct.c_double)()
ww_ptr = ct.POINTER(ct.c_double)()
axis_ptr = ct.POINTER(ct.c_double)()
n_bins = ct.c_int()
status = ct.c_int()
tmp_id = ausaxs.lib().functions.molecule_distance_histogram(
self._get_id(),
ct.byref(aa_ptr),
ct.byref(aw_ptr),
ct.byref(ww_ptr),
ct.byref(axis_ptr),
ct.byref(n_bins),
ct.byref(status)
)
_check_error_code(status, "molecule_distance_histogram")
n = n_bins.value
hist = Histogram(
np.array([axis_ptr[i] for i in range(n)], dtype=np.float64),
np.array([aa_ptr[i] for i in range(n)], dtype=np.float64),
np.array([aw_ptr[i] for i in range(n)], dtype=np.float64),
np.array([ww_ptr[i] for i in range(n)], dtype=np.float64),
)
ausaxs.deallocate(tmp_id)
return hist
def histogram(self) -> Histogram:
return self.distance_histogram()
def debye(self, q_vals: list[float] | np.ndarray | None = None) -> tuple[np.ndarray, np.ndarray]:
"""
Calculate the Debye scattering intensity of the molecule. Form factors and excluded volume effects will be applied.
Returns: (q, I)
"""
ausaxs = AUSAXS()
if q_vals is not None:
q = _as_numpy_f64_arrays(q_vals)[0]
i = np.zeros_like(q, dtype=np.float64)
n_q = ct.c_int(len(q_vals))
status = ct.c_int()
ausaxs.lib().functions.molecule_debye_userq(
self._get_id(),
q.ctypes.data_as(ct.POINTER(ct.c_double)),
i.ctypes.data_as(ct.POINTER(ct.c_double)),
n_q,
ct.byref(status)
)
_check_error_code(status, "molecule_debye_q")
return q, i
else:
q_ptr = ct.POINTER(ct.c_double)()
i_ptr = ct.POINTER(ct.c_double)()
n_q = ct.c_int()
status = ct.c_int()
tmp_id = ausaxs.lib().functions.molecule_debye(
self._get_id(),
ct.byref(q_ptr),
ct.byref(i_ptr),
ct.byref(n_q),
ct.byref(status)
)
_check_error_code(status, "molecule_debye")
n = n_q.value
q = np.array([q_ptr[i] for i in range(n)], dtype=np.float64)
i = np.array([i_ptr[i] for i in range(n)], dtype=np.float64)
ausaxs.deallocate(tmp_id)
return q, i
def debye_raw(self, q_vals: list[float] | np.ndarray | None = None) -> tuple[np.ndarray, np.ndarray]:
"""
Calculate the Debye scattering intensity of the molecule. No form factors or excluded volume effects will be applied.
Returns: (q, I)
"""
ausaxs = AUSAXS()
if q_vals is not None:
q = _as_numpy_f64_arrays(q_vals)[0]
i = np.zeros_like(q, dtype=np.float64)
n_q = ct.c_int(len(q_vals))
status = ct.c_int()
ausaxs.lib().functions.molecule_debye_raw_userq(
self._get_id(),
q.ctypes.data_as(ct.POINTER(ct.c_double)),
i.ctypes.data_as(ct.POINTER(ct.c_double)),
n_q,
ct.byref(status)
)
_check_error_code(status, "molecule_debye_raw_q")
return q, i
else:
q_ptr = ct.POINTER(ct.c_double)()
i_ptr = ct.POINTER(ct.c_double)()
n_q = ct.c_int()
status = ct.c_int()
tmp_id = ausaxs.lib().functions.molecule_debye_raw(
self._get_id(),
ct.byref(q_ptr),
ct.byref(i_ptr),
ct.byref(n_q),
ct.byref(status)
)
_check_error_code(status, "molecule_debye_raw")
n = n_q.value
q = np.array([q_ptr[i] for i in range(n)], dtype=np.float64)
i = np.array([i_ptr[i] for i in range(n)], dtype=np.float64)
ausaxs.deallocate(tmp_id)
return q, i
def fit(self, data: str | Datafile) -> FitResult:
"""
Fit the Debye scattering intensity of the molecule to the provided data.
Returns: chi-squared value of the fit.
"""
if isinstance(data, str):
data = Datafile(data)
ausaxs = AUSAXS()
status = ct.c_int()
res_id = ausaxs.lib().functions.molecule_debye_fit(
self._get_id(),
data._get_id(),
ct.byref(status)
)
_check_error_code(status, "molecule_fit")
return FitResult(res_id)
def atoms(self) -> list[np.ndarray]:
"""Get atomic data as a list of numpy arrays: (x, y, z, weights, ff_type)."""
self._get_data()
return [
self._atom_data["x"],
self._atom_data["y"],
self._atom_data["z"],
self._atom_data["weights"],
self._atom_data["ff_type"]
]
def waters(self) -> list[np.ndarray]:
"""Get water data as a list of numpy arrays: (x, y, z, weights)."""
self._get_data()
return [
self._water_data["x"],
self._water_data["y"],
self._water_data["z"],
self._water_data["weights"]
]
def atomic_dict(self) -> dict[str, np.ndarray]:
"""Get atomic data as a dictionary with keys: 'x', 'y', 'z', 'weights', 'ff_type'."""
self._get_data()
return self._atom_data
def water_dict(self) -> dict[str, np.ndarray]:
"""Get water data as a dictionary with keys: 'x', 'y', 'z', 'weights' 'ff_type'."""
self._get_data()
return self._water_data
@overload
def create_molecule(filename: str) -> Molecule: ...
@overload
def create_molecule(pdb: PDBfile) -> Molecule: ...
@overload
def create_molecule(
x: np.ndarray | list[float],
y: np.ndarray | list[float],
z: np.ndarray | list[float],
weights: np.ndarray | list[float]
) -> Molecule: ...
def create_molecule(*args) -> Molecule: # type: ignore[reportInconsistentOverload]
return Molecule(*args) pyausaxs/pyausaxs/wrapper/PDBfile.py 0000664 0000000 0000000 00000016270 15127143116 0020116 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code
from .BackendObject import BackendObject
from .Models import ExvModel
from .Datafile import Datafile
from .FitResult import FitResult
import ctypes as ct
import numpy as np
class PDBfile(BackendObject):
def __init__(self, filename: str):
super().__init__()
self._data: dict[str, np.ndarray] = {}
self._read_pdb(filename)
def _read_pdb(self, filename: str) -> None:
"""Read a pdb (or cif) data file"""
ausaxs = AUSAXS()
filename_c = filename.encode('utf-8')
status = ct.c_int()
self._set_id(ausaxs.lib().functions.pdb_read(
filename_c,
ct.byref(status)
))
_check_error_code(status, "read_pdb")
def _get_data(self) -> None:
if self._data: return
ausaxs = AUSAXS()
serial_ptr = ct.POINTER(ct.c_int)()
name_ptr = ct.POINTER(ct.c_char_p)()
altLoc_ptr = ct.POINTER(ct.c_char_p)()
resName_ptr = ct.POINTER(ct.c_char_p)()
chainID_ptr = ct.POINTER(ct.c_char)()
resSeq_ptr = ct.POINTER(ct.c_int)()
iCode_ptr = ct.POINTER(ct.c_char_p)()
x_ptr = ct.POINTER(ct.c_double)()
y_ptr = ct.POINTER(ct.c_double)()
z_ptr = ct.POINTER(ct.c_double)()
occupancy_ptr = ct.POINTER(ct.c_double)()
tempFactor_ptr = ct.POINTER(ct.c_double)()
element_ptr = ct.POINTER(ct.c_char_p)()
charge_ptr = ct.POINTER(ct.c_char_p)()
n_atoms = ct.c_int()
status = ct.c_int()
data_id = ausaxs.lib().functions.pdb_get_data(
self._get_id(),
ct.byref(serial_ptr),
ct.byref(name_ptr),
ct.byref(altLoc_ptr),
ct.byref(resName_ptr),
ct.byref(chainID_ptr),
ct.byref(resSeq_ptr),
ct.byref(iCode_ptr),
ct.byref(x_ptr),
ct.byref(y_ptr),
ct.byref(z_ptr),
ct.byref(occupancy_ptr),
ct.byref(tempFactor_ptr),
ct.byref(element_ptr),
ct.byref(charge_ptr),
ct.byref(n_atoms),
ct.byref(status)
)
_check_error_code(status, "pdb_get_data")
n = n_atoms.value
self._data["serial"] = np.array([serial_ptr[i] for i in range(n)], dtype=np.int32 )
self._data["name"] = np.array([name_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
self._data["altLoc"] = np.array([altLoc_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
self._data["resName"] = np.array([resName_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
self._data["chainID"] = np.array([chainID_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
self._data["resSeq"] = np.array([resSeq_ptr[i] for i in range(n)], dtype=np.int32 )
self._data["iCode"] = np.array([iCode_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
self._data["x"] = np.array([x_ptr[i] for i in range(n)], dtype=np.float64)
self._data["y"] = np.array([y_ptr[i] for i in range(n)], dtype=np.float64)
self._data["z"] = np.array([z_ptr[i] for i in range(n)], dtype=np.float64)
self._data["occupancy"] = np.array([occupancy_ptr[i] for i in range(n)], dtype=np.float64)
self._data["tempFactor"] = np.array([tempFactor_ptr[i] for i in range(n)], dtype=np.float64)
self._data["element"] = np.array([element_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
self._data["charge"] = np.array([charge_ptr[i].decode('utf-8') for i in range(n)], dtype=np.str_ )
ausaxs.deallocate(data_id)
def fit(self, data: Datafile, model: ExvModel | str = ExvModel.simple) -> FitResult:
"""
Fit the Debye scattering intensity of the PDB data to the provided data.
Returns: chi-squared value of the fit.
"""
ausaxs = AUSAXS()
model_ptr = ct.c_char_p(model.value.encode('utf-8'))
status = ct.c_int()
res_id = ausaxs.lib().functions.pdb_debye_fit(
self._get_id(),
data._get_id(),
model_ptr,
ct.byref(status)
)
_check_error_code(status, "pdb_fit")
return FitResult(res_id)
def serial(self) -> np.ndarray:
"""Get atom serial numbers as numpy array."""
self._get_data()
return self._data['serial']
def names(self) -> np.ndarray:
"""Get atom names as numpy array."""
self._get_data()
return self._data['name']
def resnames(self) -> np.ndarray:
"""Get residue names as numpy array."""
self._get_data()
return self._data['resName']
def chain_ids(self) -> np.ndarray:
"""Get chain IDs as numpy array."""
self._get_data()
return self._data['chainID']
def res_seqs(self) -> np.ndarray:
"""Get residue sequence numbers as numpy array."""
self._get_data()
return self._data['resSeq']
def icodes(self) -> np.ndarray:
"""Get insertion codes as numpy array."""
self._get_data()
return self._data['iCode']
def coordinates(self) -> tuple[np.ndarray, np.ndarray, np.ndarray]:
"""Get atomic coordinates as numpy arrays: (x, y, z)."""
self._get_data()
return (
self._data['x'],
self._data['y'],
self._data['z']
)
def occupancies(self) -> np.ndarray:
"""Get atomic occupancies as numpy array."""
self._get_data()
return self._data['occupancy']
def temp_factors(self) -> np.ndarray:
"""Get atomic temperature factors as numpy array."""
self._get_data()
return self._data['tempFactor']
def elements(self) -> np.ndarray:
"""Get atomic elements as numpy array."""
self._get_data()
return self._data['element']
def charges(self) -> np.ndarray:
"""Get atomic charges as numpy array."""
self._get_data()
return self._data['charge']
def dict(self) -> dict[str, np.ndarray]:
"""Get all parsed PDB data as a dictionary of numpy arrays."""
self._get_data()
return self._data
def data(self) -> list[np.ndarray]:
"""
Get all parsed PDB data as a list of numpy arrays
(serial, name, altloc, resname, chain_id, resseq, icode, x, y, z, occupancy, tempFactor, element, charge).
"""
self._get_data()
return [
self._data['serial'],
self._data['name'],
self._data['altLoc'],
self._data['resName'],
self._data['chainID'],
self._data['resSeq'],
self._data['iCode'],
self._data['x'],
self._data['y'],
self._data['z'],
self._data['occupancy'],
self._data['tempFactor'],
self._data['element'],
self._data['charge']
]
def read_pdb(filename: str) -> PDBfile:
"""Convenience function to read a PDB file and return a PDBFile instance."""
return PDBfile(filename) pyausaxs/pyausaxs/wrapper/__init__.py 0000664 0000000 0000000 00000000000 15127143116 0020370 0 ustar 00root root 0000000 0000000 pyausaxs/pyausaxs/wrapper/sasview.py 0000664 0000000 0000000 00000003075 15127143116 0020331 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code, _check_array_inputs, _as_numpy_f64_arrays, _check_similar_length
import ctypes as ct
import numpy as np
class sasview:
@staticmethod
def debye_no_ff(
q_vector: list[float] | np.ndarray,
atom_x: list[float] | np.ndarray, atom_y: list[float] | np.ndarray, atom_z: list[float] | np.ndarray,
weights: list[float] | np.ndarray
):
"""
Compute the Debye scattering intensity I(q) for given q values and atomic coordinates.
No form factors or excluded volume effects are considered; only the pure Debye formula is evaluated.
"""
ausaxs = AUSAXS()
_check_array_inputs(q_vector, atom_x, atom_y, atom_z, weights)
_check_similar_length(atom_x, atom_y, atom_z, weights, msg="Atomic coordinates and weights must have the same length")
q_vector, atom_x, atom_y, atom_z, weights = _as_numpy_f64_arrays(q_vector, atom_x, atom_y, atom_z, weights)
Iq = (ct.c_double * len(q_vector))()
nq = ct.c_int(len(q_vector))
nc = ct.c_int(len(weights))
q = q_vector.ctypes.data_as(ct.POINTER(ct.c_double))
x = atom_x.ctypes.data_as(ct.POINTER(ct.c_double))
y = atom_y.ctypes.data_as(ct.POINTER(ct.c_double))
z = atom_z.ctypes.data_as(ct.POINTER(ct.c_double))
w = weights.ctypes.data_as(ct.POINTER(ct.c_double))
status = ct.c_int()
ausaxs.lib().functions.debye_no_ff(q, x, y, z, w, nq, nc, Iq, ct.byref(status))
_check_error_code(status, "debye")
return np.ctypeslib.as_array(Iq) pyausaxs/pyausaxs/wrapper/settings.py 0000664 0000000 0000000 00000020151 15127143116 0020502 0 ustar 00root root 0000000 0000000 from .AUSAXS import AUSAXS, _check_error_code
from .Models import ExvModel, ExvTable, WaterModel
import multiprocessing
import ctypes as ct
from typing import Any
def _type_cast(value: str, type: str):
"""Helper function to cast a string value to the specified type."""
match type.lower():
case "int": return int(value)
case "double": return float(value)
case "bool": return value.lower() in ("true", "1", "yes")
case "string": return value
case _: raise ValueError(f"Unknown setting type: {type}")
# lowercase 'settings' since it's meant to be used with dot-notation
class settings:
@staticmethod
def _get(name: str) -> Any:
"""Get a setting by name."""
ausaxs = AUSAXS()
status = ct.c_int()
name_ptr = ct.c_char_p(name.encode('utf-8'))
value_ptr = ct.POINTER(ct.c_char)()
type_ptr = ct.POINTER(ct.c_char)()
tmp_id = ausaxs.lib().functions.get_setting(
name_ptr,
ct.byref(value_ptr),
ct.byref(type_ptr),
ct.byref(status)
)
_check_error_code(status, "settings_get_setting")
type_str = ct.cast(type_ptr, ct.c_char_p).value.decode('utf-8')
value_str = ct.cast(value_ptr, ct.c_char_p).value.decode('utf-8')
ausaxs.deallocate(tmp_id)
return _type_cast(value_str, type_str)
@staticmethod
def _set(name: str, val: str):
"""Set a setting by name and string value."""
ausaxs = AUSAXS()
status = ct.c_int()
name_ptr = ct.c_char_p(name.encode('utf-8'))
value_ptr = ct.c_char_p(val.encode('utf-8'))
ausaxs.lib().functions.set_setting(
name_ptr,
value_ptr,
ct.byref(status)
)
_check_error_code(status, "settings_set_setting")
@staticmethod
def exv(exv_model: ExvModel = ExvModel.simple):
"""Set the excluded volume model to use in calculations."""
exv_model = ExvModel.validate(exv_model)
ausaxs = AUSAXS()
status = ct.c_int()
model_ptr = ct.c_char_p(exv_model.value.encode('utf-8'))
ausaxs.lib().functions.set_exv_settings(
model_ptr,
ct.byref(status)
)
_check_error_code(status, "settings_set_exv_model")
@staticmethod
def fit(
fit_hydration: bool = True,
fit_excluded_volume: bool = False,
fit_solvent_density: bool = False,
# fit_atomic_debye_waller: bool = False,
# fit_exv_debye_waller: bool = False,
# max_iterations: int = 100,
# sampled_points: int = 100
):
"""
Settings related to model fitting.
param fit_hydration: Whether to fit the hydration shell parameters.
param fit_excluded_volume: Whether to fit the excluded volume parameters.
param fit_solvent_density: Whether to fit the solvent density contrast.
param max_iterations: Maximum number of fitting iterations.
param sampled_points: Number of q-points to sample during fitting.
"""
ausaxs = AUSAXS()
status = ct.c_int()
ausaxs.lib().functions.set_fit_settings(
ct.c_uint(100), # sampled_points: meaningless for most users
ct.c_uint(100), # max_iterations: same
ct.c_bool(fit_excluded_volume),
ct.c_bool(fit_solvent_density),
ct.c_bool(fit_hydration),
ct.c_bool(False), # atomic_debye_waller: removed to avoid overfitting
ct.c_bool(False), # exv_debye_waller: same
ct.byref(status)
)
_check_error_code(status, "settings_set_fit_settings")
@staticmethod
def grid(
# water_scaling: float = 0.01,
cell_width: float = 1,
expansion_factor: float = 0.25,
min_exv_radius: float = 2.15,
# min_bins: int = 0
):
"""
Grid settings mostly related to excluded volume calculations.
param cell_width: The width of each grid cell in Angstroms.
param scaling: Additional expansion factor relative to the maximal molecular dimensions.
param min_exv_radius: Minimum radius for expanding every atom in the grid. This directly affects the size of the excluded volume.
"""
ausaxs = AUSAXS()
status = ct.c_int()
ausaxs.lib().functions.set_grid_settings(
ct.c_double(0.01), # water_scaling: meaningless for most users
ct.c_double(cell_width),
ct.c_double(expansion_factor),
ct.c_double(min_exv_radius),
ct.c_uint(0), # min_bins: meaningless for most users
ct.byref(status)
)
_check_error_code(status, "settings_set_grid_settings")
@staticmethod
def histogram(
# skip_entries: int = 0,
qmin: float = 1e-4,
qmax: float = 0.5,
weighted_bins: bool = True,
bin_width: float = 0.25,
bin_count: int = 8000
):
"""
Settings related to histogramming of Debye scattering calculations.
param qmin: Minimum calculated intensity.
param qmax: Maximum calculated intensity.
param weighted_bins: Whether to use weighted bins.
param bin_width: Width of each histogram bin.
param bin_count: Number of histogram bins.
"""
ausaxs = AUSAXS()
status = ct.c_int()
ausaxs.lib().functions.set_hist_settings(
ct.c_uint(0), # skip_entries: users can do this themselves
ct.c_double(qmin),
ct.c_double(qmax),
ct.c_bool(weighted_bins),
ct.c_double(bin_width),
ct.c_uint(bin_count),
ct.byref(status)
)
_check_error_code(status, "settings_set_hist_settings")
@staticmethod
def molecule(
# center: bool = True,
throw_on_unknown_atom: bool = True,
implicit_hydrogens: bool = True,
use_occupancy: bool = True,
exv_table: ExvTable = ExvTable.minimum_fluctutation_implicit_H,
# water_model: WaterModel = WaterModel.radial
):
"""
Settings related to molecule handling.
param throw_on_unknown_atom: Whether to throw an error when an unknown atom type is encountered.
param implicit_hydrogens: Whether to add implicit hydrogens to the molecule.
param use_occupancy: Whether to consider atomic occupancy in calculations.
param exv_table: The excluded volume table to use.
"""
exv_table = ExvTable.validate(exv_table)
# water_model = WaterModel.validate(water_model)
ausaxs = AUSAXS()
status = ct.c_int()
exv_model_ptr = ct.c_char_p(exv_table.value.encode('utf-8'))
# water_model_ptr = ct.c_char_p(water_model.value.encode('utf-8'))
water_model_ptr = ct.c_char_p(WaterModel.radial.value.encode('utf-8'))
ausaxs.lib().functions.set_molecule_settings(
ct.c_bool(True), # center: meaningless for most users
ct.c_bool(throw_on_unknown_atom),
ct.c_bool(implicit_hydrogens),
ct.c_bool(use_occupancy),
exv_model_ptr,
water_model_ptr,
ct.byref(status)
)
_check_error_code(status, "settings_set_molecule_settings")
@staticmethod
def general(
offline: bool = False,
verbose: bool = False,
warnings: bool = True,
threads: int = multiprocessing.cpu_count()-1
):
"""
General settings.
param offline: Whether to run in offline mode (no internet access). This will disable implicit hydrogen determination for exotic residues.
param verbose: Whether to enable verbose output.
param warnings: Whether to show warnings.
param threads: Number of threads to use for calculations.
"""
ausaxs = AUSAXS()
status = ct.c_int()
ausaxs.lib().functions.set_general_settings(
ct.c_bool(offline),
ct.c_bool(verbose),
ct.c_bool(warnings),
ct.c_uint(threads),
ct.byref(status)
)
_check_error_code(status, "settings_set_general_settings") pyausaxs/pyproject.template.toml 0000664 0000000 0000000 00000001616 15127143116 0017466 0 ustar 00root root 0000000 0000000 [build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "pyausaxs"
authors = [
{ name="Kristian Lytje", email="kristian.lytje@uni-saarland.de" }
]
version = "1.0.10"
description = "An efficient small-angle Debye scattering calculator."
readme = "README.md"
license = "LGPL-3.0-or-later"
requires-python = ">=3.9"
dependencies = [
"py-cpuinfo>=8.0.0",
"numpy>=1.20.0",
]
classifiers = [
"Programming Language :: Python :: 3",
"Operating System :: OS Independent",
]
[project.urls]
Homepage = "https://github.com/AUSAXS/pyAUSAXS"
[tool.setuptools.packages.find]
where = ["."]
include = ["pyausaxs*"]
[tool.setuptools.package-data]
"pyausaxs" = ["LIBRARY_PLACEHOLDER"]
[tool.setuptools]
include-package-data = false
license-files = []
[project.entry-points."pyinstaller40"]
hook-dirs = "pyausaxs.__pyinstaller.pyinstaller:get_hook_dirs" pyausaxs/scripts/ 0000775 0000000 0000000 00000000000 15127143116 0014423 5 ustar 00root root 0000000 0000000 pyausaxs/scripts/gen_pyproject.py 0000664 0000000 0000000 00000001400 15127143116 0017640 0 ustar 00root root 0000000 0000000 #!/usr/bin/env python3
import argparse
import os
import sys
def detect_library_path() -> str:
plat = sys.platform
if plat.startswith("linux"):
return "resources/libausaxs.so"
if plat == "darwin":
return "resources/libausaxs.dylib"
if plat.startswith("win") or plat == "cygwin":
return "resources/libausaxs.dll"
else:
raise RuntimeError(f"Unsupported platform: {plat}")
lib = detect_library_path()
lib_relative = lib
template = "pyproject.template.toml"
if not os.path.exists(template):
raise FileNotFoundError(f"Template not found!")
with open(template, "r", encoding="utf-8") as fh:
template = fh.read()
content = template.replace("LIBRARY_PLACEHOLDER", lib)
with open("pyproject.toml", "w", encoding="utf-8") as fh:
fh.write(content) pyausaxs/tests/ 0000775 0000000 0000000 00000000000 15127143116 0014076 5 ustar 00root root 0000000 0000000 pyausaxs/tests/__init__.py 0000664 0000000 0000000 00000000104 15127143116 0016202 0 ustar 00root root 0000000 0000000 """Tests package initializer to allow relative imports in tests."""
pyausaxs/tests/files/ 0000775 0000000 0000000 00000000000 15127143116 0015200 5 ustar 00root root 0000000 0000000 pyausaxs/tests/files/2epe.dat 0000664 0000000 0000000 00000011734 15127143116 0016533 0 ustar 00root root 0000000 0000000 TIME
1.0
104
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pyausaxs/tests/files/2epe.pdb 0000664 0000000 0000000 00000350315 15127143116 0016531 0 ustar 00root root 0000000 0000000 HEADER HYDROLASE 29-MAR-07 2EPE
TITLE CRYSTAL STRUCTURE ANALYSIS OF HEN EGG WHITE LYSOZYME GROWN BY
TITLE 2 CAPILLARY METHOD
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LYSOZYME C;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: 1,4-BETA-N-ACETYLMURAMIDASE C, ALLERGEN GAL D 4, GAL D IV;
COMPND 5 EC: 3.2.1.17
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS;
SOURCE 3 ORGANISM_COMMON: CHICKEN;
SOURCE 4 ORGANISM_TAXID: 9031;
SOURCE 5 TISSUE: EGG WHITE
KEYWDS HEN EGG WHITE LYSOZYME, HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR M.D.NARESH,V.SUBRAMANIAN,S.M.JAIMOHAN,A.RAJARAM,V.ARUMUGAM,R.USHA,
AUTHOR 2 A.B.MANDAL
REVDAT 3 11-OCT-17 2EPE 1 REMARK
REVDAT 2 24-FEB-09 2EPE 1 VERSN
REVDAT 1 17-APR-07 2EPE 0
JRNL AUTH M.D.NARESH,V.SUBRAMANIAN,S.M.JAIMOHAN,A.RAJARAM,V.ARUMUGAM,
JRNL AUTH 2 R.USHA,A.B.MANDAL
JRNL TITL CRYSTAL STRUCTURE ANALYSIS OF HEN EGG WHITE LYSOZYME GROWN
JRNL TITL 2 BY CAPILLARY METHOD
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. 2.50 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.0
REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 39.53
REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 98.5
REMARK 3 NUMBER OF REFLECTIONS : 4189
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) : 0.167
REMARK 3 R VALUE (WORKING SET) : 0.165
REMARK 3 FREE R VALUE : 0.211
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.600
REMARK 3 FREE R VALUE TEST SET COUNT : 203
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.50
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.57
REMARK 3 REFLECTION IN BIN (WORKING SET) : 295
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 BIN R VALUE (WORKING SET) : 0.1610
REMARK 3 BIN FREE R VALUE SET COUNT : 19
REMARK 3 BIN FREE R VALUE : 0.2300
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1001
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 48
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 22.02
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 22.02
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.05000
REMARK 3 B22 (A**2) : 0.05000
REMARK 3 B33 (A**2) : -0.10000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): NULL
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.270
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.252
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.908
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.949
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.935
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1025 ; 0.037 ; 0.021
REMARK 3 BOND LENGTHS OTHERS (A): 883 ; 0.007 ; 0.020
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1388 ; 2.441 ; 1.906
REMARK 3 BOND ANGLES OTHERS (DEGREES): 2043 ; 1.964 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 128 ; 4.459 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 172 ;15.007 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 144 ; 0.175 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1172 ; 0.017 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): 229 ; 0.013 ; 0.020
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 229 ; 0.240 ; 0.300
REMARK 3 NON-BONDED CONTACTS OTHERS (A): 871 ; 0.220 ; 0.300
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 46 ; 0.142 ; 0.500
REMARK 3 H-BOND (X...Y) OTHERS (A): 1 ; 0.248 ; 0.500
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 5 ; 0.427 ; 0.300
REMARK 3 SYMMETRY VDW OTHERS (A): 9 ; 0.384 ; 0.300
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 3 ; 1.304 ; 0.500
REMARK 3 SYMMETRY H-BOND OTHERS (A): 1 ; 0.575 ; 0.500
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 635 ; 1.939 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1007 ; 3.235 ; 2.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 390 ; 4.907 ; 3.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 381 ; 7.435 ; 4.500
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : BABINET MODEL WITH MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 2EPE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 02-APR-07.
REMARK 100 THE DEPOSITION ID IS D_1000026943.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : 293
REMARK 200 PH : 4.7
REMARK 200 NUMBER OF CRYSTALS USED : 5
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : ROTATING ANODE
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU200
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : IMAGE PLATE
REMARK 200 DETECTOR MANUFACTURER : RIGAKU
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : AUTOMAR
REMARK 200 DATA SCALING SOFTWARE : AUTOMAR
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 4332
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.500
REMARK 200 RESOLUTION RANGE LOW (A) : 39.530
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : NULL
REMARK 200 DATA REDUNDANCY : NULL
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 39.53
REMARK 200 COMPLETENESS FOR SHELL (%) : 98.5
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : 0.09200
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 FOR SHELL : 5.900
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: AMORE
REMARK 200 STARTING MODEL: PDB ENTRY 193L
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 40.63
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.04M NAOAC/HOAC BUFFER, PH 4.7,
REMARK 280 CAPILLARY METHOD, TEMPERATURE 298.0K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z+1/2
REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4
REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4
REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4
REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4
REMARK 290 7555 Y,X,-Z
REMARK 290 8555 -Y,-X,-Z+1/2
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 18.91450
REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 39.62150
REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 39.62150
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 28.37175
REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 39.62150
REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 39.62150
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 9.45725
REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 39.62150
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 39.62150
REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 28.37175
REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 39.62150
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 39.62150
REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 9.45725
REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 18.91450
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
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: MONOMERIC
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 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 O HOH A 171 O HOH A 171 7465 0.61
REMARK 500 NH1 ARG A 45 O HOH A 170 7465 2.01
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 ARG A 5 CZ ARG A 5 NH1 0.095
REMARK 500 ASP A 18 CB ASP A 18 CG 0.135
REMARK 500 TYR A 20 CE2 TYR A 20 CD2 -0.090
REMARK 500 TYR A 23 CB TYR A 23 CG -0.118
REMARK 500 PHE A 38 CB PHE A 38 CG -0.118
REMARK 500 ALA A 42 CA ALA A 42 CB 0.171
REMARK 500 TYR A 53 CB TYR A 53 CG -0.127
REMARK 500 TYR A 53 CZ TYR A 53 OH -0.124
REMARK 500 TRP A 62 CB TRP A 62 CG -0.164
REMARK 500 ARG A 73 C ARG A 73 O 0.118
REMARK 500 THR A 89 CA THR A 89 CB 0.172
REMARK 500 ALA A 90 CA ALA A 90 CB -0.137
REMARK 500 TRP A 108 CD2 TRP A 108 CE3 -0.092
REMARK 500 VAL A 109 CA VAL A 109 CB 0.129
REMARK 500 ARG A 114 CG ARG A 114 CD -0.166
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 ARG A 5 NE - CZ - NH1 ANGL. DEV. = 6.8 DEGREES
REMARK 500 ARG A 5 NE - CZ - NH2 ANGL. DEV. = -4.5 DEGREES
REMARK 500 ASP A 18 CB - CG - OD1 ANGL. DEV. = 9.8 DEGREES
REMARK 500 TYR A 23 CB - CG - CD2 ANGL. DEV. = 3.6 DEGREES
REMARK 500 TYR A 23 CB - CG - CD1 ANGL. DEV. = -4.7 DEGREES
REMARK 500 ASP A 87 CB - CG - OD1 ANGL. DEV. = 7.5 DEGREES
REMARK 500 ASP A 101 CB - CG - OD2 ANGL. DEV. = 8.3 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ARG A 68 24.08 -142.01
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 193L RELATED DB: PDB
REMARK 900 THE 1.33 A STRUCTURE OF TETRAGONAL HEN EGG WHITE LYSOZYME
DBREF 2EPE A 1 129 UNP P00698 LYSC_CHICK 19 147
SEQRES 1 A 129 LYS VAL PHE GLY ARG CYS GLU LEU ALA ALA ALA MET LYS
SEQRES 2 A 129 ARG HIS GLY LEU ASP ASN TYR ARG GLY TYR SER LEU GLY
SEQRES 3 A 129 ASN TRP VAL CYS ALA ALA LYS PHE GLU SER ASN PHE ASN
SEQRES 4 A 129 THR GLN ALA THR ASN ARG ASN THR ASP GLY SER THR ASP
SEQRES 5 A 129 TYR GLY ILE LEU GLN ILE ASN SER ARG TRP TRP CYS ASN
SEQRES 6 A 129 ASP GLY ARG THR PRO GLY SER ARG ASN LEU CYS ASN ILE
SEQRES 7 A 129 PRO CYS SER ALA LEU LEU SER SER ASP ILE THR ALA SER
SEQRES 8 A 129 VAL ASN CYS ALA LYS LYS ILE VAL SER ASP GLY ASN GLY
SEQRES 9 A 129 MET ASN ALA TRP VAL ALA TRP ARG ASN ARG CYS LYS GLY
SEQRES 10 A 129 THR ASP VAL GLN ALA TRP ILE ARG GLY CYS ARG LEU
FORMUL 2 HOH *48(H2 O)
HELIX 1 1 GLY A 4 HIS A 15 1 12
HELIX 2 2 ASN A 19 TYR A 23 5 5
HELIX 3 3 SER A 24 ASN A 37 1 14
HELIX 4 4 PRO A 79 SER A 85 5 7
HELIX 5 5 ILE A 88 ASP A 101 1 14
HELIX 6 6 ASN A 103 ALA A 107 5 5
HELIX 7 7 TRP A 108 CYS A 115 1 8
HELIX 8 8 ASP A 119 ARG A 125 5 7
SHEET 1 A 3 THR A 43 ARG A 45 0
SHEET 2 A 3 THR A 51 TYR A 53 -1 O ASP A 52 N ASN A 44
SHEET 3 A 3 ILE A 58 ASN A 59 -1 O ILE A 58 N TYR A 53
SSBOND 1 CYS A 6 CYS A 127 1555 1555 1.98
SSBOND 2 CYS A 30 CYS A 115 1555 1555 2.05
SSBOND 3 CYS A 64 CYS A 80 1555 1555 2.01
SSBOND 4 CYS A 76 CYS A 94 1555 1555 1.98
CRYST1 79.243 79.243 37.829 90.00 90.00 90.00 P 43 21 2 8
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.012619 0.000000 0.000000 0.00000
SCALE2 0.000000 0.012619 0.000000 0.00000
SCALE3 0.000000 0.000000 0.026435 0.00000
ATOM 1 N LYS A 1 -3.462 69.119 -8.662 1.00 19.81 N
ATOM 2 CA LYS A 1 -2.451 68.681 -9.776 1.00 19.16 C
ATOM 3 C LYS A 1 -2.454 67.107 -9.965 1.00 19.10 C
ATOM 4 O LYS A 1 -2.418 66.315 -9.018 1.00 16.87 O
ATOM 5 CB LYS A 1 -1.010 69.186 -9.464 1.00 21.59 C
ATOM 6 CG LYS A 1 -0.034 68.779 -10.377 1.00 25.87 C
ATOM 7 CD LYS A 1 1.363 69.238 -10.030 1.00 26.32 C
ATOM 8 CE LYS A 1 2.403 68.500 -11.016 1.00 26.04 C
ATOM 9 NZ LYS A 1 3.654 69.172 -10.836 1.00 34.18 N
ATOM 10 N VAL A 2 -2.619 66.716 -11.199 1.00 19.43 N
ATOM 11 CA VAL A 2 -2.470 65.345 -11.600 1.00 21.68 C
ATOM 12 C VAL A 2 -0.988 65.113 -12.076 1.00 21.22 C
ATOM 13 O VAL A 2 -0.668 65.628 -13.069 1.00 21.74 O
ATOM 14 CB VAL A 2 -3.483 64.942 -12.686 1.00 19.64 C
ATOM 15 CG1 VAL A 2 -3.247 63.505 -13.005 1.00 17.70 C
ATOM 16 CG2 VAL A 2 -4.940 65.115 -12.243 1.00 19.83 C
ATOM 17 N PHE A 3 -0.206 64.328 -11.358 1.00 20.52 N
ATOM 18 CA PHE A 3 1.154 64.049 -11.696 1.00 19.50 C
ATOM 19 C PHE A 3 1.186 63.034 -12.732 1.00 21.23 C
ATOM 20 O PHE A 3 0.286 62.200 -12.856 1.00 22.72 O
ATOM 21 CB PHE A 3 1.929 63.497 -10.445 1.00 19.45 C
ATOM 22 CG PHE A 3 2.500 64.564 -9.596 1.00 19.38 C
ATOM 23 CD1 PHE A 3 1.733 65.185 -8.623 1.00 17.20 C
ATOM 24 CD2 PHE A 3 3.873 64.910 -9.725 1.00 22.60 C
ATOM 25 CE1 PHE A 3 2.290 66.129 -7.768 1.00 21.37 C
ATOM 26 CE2 PHE A 3 4.425 65.925 -8.883 1.00 26.38 C
ATOM 27 CZ PHE A 3 3.575 66.563 -7.911 1.00 24.26 C
ATOM 28 N GLY A 4 2.287 63.055 -13.488 1.00 21.95 N
ATOM 29 CA GLY A 4 2.605 61.971 -14.393 1.00 19.79 C
ATOM 30 C GLY A 4 3.475 60.975 -13.566 1.00 19.47 C
ATOM 31 O GLY A 4 3.990 61.318 -12.551 1.00 16.69 O
ATOM 32 N ARG A 5 3.594 59.743 -14.039 1.00 19.97 N
ATOM 33 CA ARG A 5 4.220 58.675 -13.304 1.00 19.76 C
ATOM 34 C ARG A 5 5.621 59.001 -12.926 1.00 21.42 C
ATOM 35 O ARG A 5 6.044 58.941 -11.725 1.00 21.00 O
ATOM 36 CB ARG A 5 4.107 57.397 -14.124 1.00 21.06 C
ATOM 37 CG ARG A 5 4.771 56.197 -13.471 1.00 22.74 C
ATOM 38 CD ARG A 5 4.454 54.943 -14.239 1.00 24.40 C
ATOM 39 NE ARG A 5 5.051 54.956 -15.552 1.00 23.30 N
ATOM 40 CZ ARG A 5 6.391 54.746 -15.810 1.00 28.12 C
ATOM 41 NH1 ARG A 5 7.417 54.488 -14.861 1.00 26.97 N
ATOM 42 NH2 ARG A 5 6.733 54.732 -17.075 1.00 26.59 N
ATOM 43 N CYS A 6 6.413 59.297 -13.926 1.00 20.90 N
ATOM 44 CA CYS A 6 7.796 59.644 -13.688 1.00 21.34 C
ATOM 45 C CYS A 6 8.007 61.000 -12.975 1.00 19.95 C
ATOM 46 O CYS A 6 9.031 61.232 -12.219 1.00 20.63 O
ATOM 47 CB CYS A 6 8.656 59.583 -14.996 1.00 19.17 C
ATOM 48 SG CYS A 6 8.656 57.937 -15.756 1.00 22.31 S
ATOM 49 N GLU A 7 7.151 61.934 -13.218 1.00 19.50 N
ATOM 50 CA GLU A 7 7.270 63.246 -12.537 1.00 17.28 C
ATOM 51 C GLU A 7 7.059 62.989 -11.033 1.00 18.47 C
ATOM 52 O GLU A 7 7.731 63.544 -10.247 1.00 18.20 O
ATOM 53 CB GLU A 7 6.228 64.153 -13.086 1.00 20.02 C
ATOM 54 CG GLU A 7 6.237 65.516 -12.538 1.00 21.00 C
ATOM 55 CD GLU A 7 5.034 66.305 -12.994 1.00 23.52 C
ATOM 56 OE1 GLU A 7 4.042 65.706 -13.381 1.00 26.01 O
ATOM 57 OE2 GLU A 7 5.047 67.538 -12.819 1.00 31.15 O
ATOM 58 N LEU A 8 6.114 62.102 -10.642 1.00 16.35 N
ATOM 59 CA LEU A 8 5.838 61.864 -9.283 1.00 18.31 C
ATOM 60 C LEU A 8 7.050 61.028 -8.696 1.00 18.62 C
ATOM 61 O LEU A 8 7.538 61.309 -7.569 1.00 17.12 O
ATOM 62 CB LEU A 8 4.477 61.102 -9.135 1.00 17.86 C
ATOM 63 CG LEU A 8 4.195 60.741 -7.660 1.00 20.27 C
ATOM 64 CD1 LEU A 8 4.014 61.954 -6.831 1.00 20.00 C
ATOM 65 CD2 LEU A 8 2.970 59.870 -7.580 1.00 32.39 C
ATOM 66 N ALA A 9 7.511 60.027 -9.437 1.00 15.95 N
ATOM 67 CA ALA A 9 8.632 59.344 -8.965 1.00 17.36 C
ATOM 68 C ALA A 9 9.768 60.304 -8.666 1.00 16.45 C
ATOM 69 O ALA A 9 10.333 60.258 -7.579 1.00 17.43 O
ATOM 70 CB ALA A 9 9.155 58.258 -10.043 1.00 19.74 C
ATOM 71 N ALA A 10 10.113 61.166 -9.580 1.00 15.45 N
ATOM 72 CA ALA A 10 11.221 62.123 -9.280 1.00 19.91 C
ATOM 73 C ALA A 10 10.872 63.053 -8.078 1.00 19.94 C
ATOM 74 O ALA A 10 11.726 63.351 -7.274 1.00 20.92 O
ATOM 75 CB ALA A 10 11.549 63.023 -10.553 1.00 21.83 C
ATOM 76 N ALA A 11 9.642 63.549 -7.955 1.00 17.23 N
ATOM 77 CA ALA A 11 9.359 64.389 -6.820 1.00 17.80 C
ATOM 78 C ALA A 11 9.524 63.650 -5.466 1.00 17.47 C
ATOM 79 O ALA A 11 10.074 64.139 -4.491 1.00 18.17 O
ATOM 80 CB ALA A 11 7.913 65.071 -7.024 1.00 19.59 C
ATOM 81 N MET A 12 9.119 62.349 -5.465 1.00 19.96 N
ATOM 82 CA MET A 12 9.194 61.534 -4.251 1.00 20.04 C
ATOM 83 C MET A 12 10.672 61.264 -3.889 1.00 20.35 C
ATOM 84 O MET A 12 11.117 61.309 -2.762 1.00 17.77 O
ATOM 85 CB MET A 12 8.388 60.267 -4.458 1.00 18.00 C
ATOM 86 CG MET A 12 6.931 60.439 -4.351 1.00 19.94 C
ATOM 87 SD MET A 12 6.029 58.892 -4.594 1.00 19.12 S
ATOM 88 CE MET A 12 4.487 59.290 -3.751 1.00 15.93 C
ATOM 89 N LYS A 13 11.422 60.981 -4.915 1.00 22.02 N
ATOM 90 CA LYS A 13 12.814 60.722 -4.766 1.00 24.60 C
ATOM 91 C LYS A 13 13.554 61.903 -4.178 1.00 23.43 C
ATOM 92 O LYS A 13 14.291 61.769 -3.221 1.00 24.21 O
ATOM 93 CB LYS A 13 13.451 60.391 -6.109 1.00 26.91 C
ATOM 94 CG LYS A 13 14.906 59.939 -6.020 1.00 32.47 C
ATOM 95 CD LYS A 13 15.230 59.038 -7.183 1.00 41.70 C
ATOM 96 CE LYS A 13 16.687 58.595 -7.203 1.00 42.86 C
ATOM 97 NZ LYS A 13 17.436 59.809 -7.691 1.00 47.77 N
ATOM 98 N ARG A 14 13.256 63.072 -4.699 1.00 22.58 N
ATOM 99 CA ARG A 14 13.817 64.294 -4.213 1.00 24.64 C
ATOM 100 C ARG A 14 13.433 64.530 -2.797 1.00 24.21 C
ATOM 101 O ARG A 14 14.174 65.099 -2.065 1.00 24.16 O
ATOM 102 CB ARG A 14 13.363 65.442 -5.074 1.00 26.27 C
ATOM 103 CG ARG A 14 14.426 66.401 -5.371 1.00 34.47 C
ATOM 104 CD ARG A 14 14.037 67.869 -5.061 1.00 44.09 C
ATOM 105 NE ARG A 14 12.664 68.216 -5.466 1.00 44.38 N
ATOM 106 CZ ARG A 14 12.022 69.311 -5.008 1.00 48.97 C
ATOM 107 NH1 ARG A 14 12.657 70.097 -4.138 1.00 49.31 N
ATOM 108 NH2 ARG A 14 10.741 69.574 -5.382 1.00 51.98 N
ATOM 109 N HIS A 15 12.212 64.115 -2.425 1.00 24.09 N
ATOM 110 CA HIS A 15 11.758 64.302 -1.028 1.00 23.03 C
ATOM 111 C HIS A 15 12.155 63.150 -0.088 1.00 22.47 C
ATOM 112 O HIS A 15 11.735 63.148 1.049 1.00 21.94 O
ATOM 113 CB HIS A 15 10.304 64.552 -0.949 1.00 23.37 C
ATOM 114 CG HIS A 15 9.922 65.919 -1.333 1.00 24.96 C
ATOM 115 ND1 HIS A 15 9.596 66.294 -2.623 1.00 32.68 N
ATOM 116 CD2 HIS A 15 9.787 67.012 -0.582 1.00 28.36 C
ATOM 117 CE1 HIS A 15 9.262 67.576 -2.618 1.00 32.54 C
ATOM 118 NE2 HIS A 15 9.311 68.002 -1.371 1.00 27.09 N
ATOM 119 N GLY A 16 13.080 62.297 -0.536 1.00 21.88 N
ATOM 120 CA GLY A 16 13.669 61.252 0.278 1.00 22.36 C
ATOM 121 C GLY A 16 12.851 59.983 0.541 1.00 25.63 C
ATOM 122 O GLY A 16 13.109 59.269 1.522 1.00 28.70 O
ATOM 123 N LEU A 17 11.864 59.664 -0.290 1.00 23.50 N
ATOM 124 CA LEU A 17 11.092 58.511 -0.106 1.00 23.80 C
ATOM 125 C LEU A 17 11.756 57.246 -0.626 1.00 25.11 C
ATOM 126 O LEU A 17 11.366 56.146 -0.237 1.00 26.53 O
ATOM 127 CB LEU A 17 9.661 58.682 -0.735 1.00 22.84 C
ATOM 128 CG LEU A 17 8.754 59.517 0.099 1.00 23.60 C
ATOM 129 CD1 LEU A 17 7.386 59.427 -0.542 1.00 30.99 C
ATOM 130 CD2 LEU A 17 8.637 58.987 1.528 1.00 23.28 C
ATOM 131 N ASP A 18 12.677 57.338 -1.550 1.00 26.43 N
ATOM 132 CA ASP A 18 13.308 56.162 -2.126 1.00 28.43 C
ATOM 133 C ASP A 18 14.067 55.361 -1.084 1.00 24.92 C
ATOM 134 O ASP A 18 14.944 55.870 -0.533 1.00 24.84 O
ATOM 135 CB ASP A 18 14.237 56.439 -3.306 1.00 29.65 C
ATOM 136 CG ASP A 18 14.769 55.068 -4.050 1.00 33.65 C
ATOM 137 OD1 ASP A 18 14.227 53.864 -4.025 1.00 29.36 O
ATOM 138 OD2 ASP A 18 15.793 55.211 -4.778 1.00 38.95 O
ATOM 139 N ASN A 19 13.555 54.158 -0.771 1.00 24.05 N
ATOM 140 CA ASN A 19 14.070 53.342 0.283 1.00 24.47 C
ATOM 141 C ASN A 19 13.871 53.891 1.695 1.00 21.22 C
ATOM 142 O ASN A 19 14.406 53.318 2.619 1.00 19.57 O
ATOM 143 CB ASN A 19 15.556 53.026 0.068 1.00 28.03 C
ATOM 144 CG ASN A 19 15.873 52.488 -1.337 1.00 34.40 C
ATOM 145 OD1 ASN A 19 15.384 51.459 -1.758 1.00 40.67 O
ATOM 146 ND2 ASN A 19 16.620 53.265 -2.102 1.00 45.91 N
ATOM 147 N TYR A 20 12.952 54.831 1.876 1.00 20.93 N
ATOM 148 CA TYR A 20 12.630 55.269 3.212 1.00 19.80 C
ATOM 149 C TYR A 20 11.981 54.070 3.961 1.00 22.28 C
ATOM 150 O TYR A 20 10.929 53.501 3.499 1.00 18.89 O
ATOM 151 CB TYR A 20 11.577 56.429 3.167 1.00 19.97 C
ATOM 152 CG TYR A 20 11.450 57.064 4.546 1.00 19.06 C
ATOM 153 CD1 TYR A 20 12.400 57.943 5.016 1.00 22.15 C
ATOM 154 CD2 TYR A 20 10.450 56.683 5.385 1.00 16.88 C
ATOM 155 CE1 TYR A 20 12.281 58.497 6.286 1.00 23.42 C
ATOM 156 CE2 TYR A 20 10.264 57.195 6.564 1.00 18.03 C
ATOM 157 CZ TYR A 20 11.231 58.076 7.079 1.00 26.40 C
ATOM 158 OH TYR A 20 11.132 58.642 8.316 1.00 26.78 O
ATOM 159 N ARG A 21 12.538 53.720 5.126 1.00 24.28 N
ATOM 160 CA ARG A 21 12.104 52.572 5.988 1.00 24.49 C
ATOM 161 C ARG A 21 12.191 51.288 5.210 1.00 22.42 C
ATOM 162 O ARG A 21 11.417 50.361 5.422 1.00 23.23 O
ATOM 163 CB ARG A 21 10.708 52.749 6.529 1.00 27.43 C
ATOM 164 CG ARG A 21 10.626 53.847 7.506 1.00 36.97 C
ATOM 165 CD ARG A 21 11.293 53.554 8.797 1.00 42.34 C
ATOM 166 NE ARG A 21 11.626 54.797 9.506 1.00 54.26 N
ATOM 167 CZ ARG A 21 11.661 54.963 10.811 1.00 58.99 C
ATOM 168 NH1 ARG A 21 11.394 53.928 11.605 1.00 54.17 N
ATOM 169 NH2 ARG A 21 11.861 56.220 11.299 1.00 63.31 N
ATOM 170 N GLY A 22 13.009 51.256 4.192 1.00 22.73 N
ATOM 171 CA GLY A 22 13.107 50.057 3.368 1.00 20.73 C
ATOM 172 C GLY A 22 12.153 49.882 2.196 1.00 20.24 C
ATOM 173 O GLY A 22 12.144 48.824 1.540 1.00 18.90 O
ATOM 174 N TYR A 23 11.337 50.895 1.918 1.00 21.08 N
ATOM 175 CA TYR A 23 10.368 50.743 0.813 1.00 18.84 C
ATOM 176 C TYR A 23 10.940 51.441 -0.412 1.00 17.91 C
ATOM 177 O TYR A 23 11.024 52.656 -0.503 1.00 17.20 O
ATOM 178 CB TYR A 23 8.957 51.255 1.183 1.00 17.77 C
ATOM 179 CG TYR A 23 8.390 50.538 2.235 1.00 13.24 C
ATOM 180 CD1 TYR A 23 7.560 49.464 1.880 1.00 17.31 C
ATOM 181 CD2 TYR A 23 8.607 50.808 3.584 1.00 18.87 C
ATOM 182 CE1 TYR A 23 6.886 48.678 2.819 1.00 13.54 C
ATOM 183 CE2 TYR A 23 7.860 50.049 4.541 1.00 20.79 C
ATOM 184 CZ TYR A 23 7.085 48.963 4.137 1.00 16.35 C
ATOM 185 OH TYR A 23 6.393 48.195 5.060 1.00 19.45 O
ATOM 186 N SER A 24 11.250 50.631 -1.418 1.00 18.83 N
ATOM 187 CA SER A 24 11.772 51.224 -2.673 1.00 19.01 C
ATOM 188 C SER A 24 10.755 52.175 -3.344 1.00 17.95 C
ATOM 189 O SER A 24 9.478 52.077 -3.046 1.00 15.76 O
ATOM 190 CB SER A 24 12.229 50.190 -3.579 1.00 14.45 C
ATOM 191 OG SER A 24 11.111 49.458 -3.983 1.00 26.03 O
ATOM 192 N LEU A 25 11.293 53.070 -4.179 1.00 15.79 N
ATOM 193 CA LEU A 25 10.453 54.106 -4.813 1.00 18.23 C
ATOM 194 C LEU A 25 9.185 53.644 -5.478 1.00 17.64 C
ATOM 195 O LEU A 25 8.138 54.233 -5.421 1.00 17.22 O
ATOM 196 CB LEU A 25 11.304 54.928 -5.797 1.00 17.52 C
ATOM 197 CG LEU A 25 10.823 56.272 -6.263 1.00 18.65 C
ATOM 198 CD1 LEU A 25 10.554 57.241 -5.090 1.00 22.89 C
ATOM 199 CD2 LEU A 25 11.875 56.943 -7.165 1.00 23.57 C
ATOM 200 N GLY A 26 9.318 52.535 -6.151 1.00 17.64 N
ATOM 201 CA GLY A 26 8.206 51.864 -6.836 1.00 15.32 C
ATOM 202 C GLY A 26 7.003 51.579 -5.937 1.00 15.56 C
ATOM 203 O GLY A 26 5.863 51.636 -6.385 1.00 19.99 O
ATOM 204 N ASN A 27 7.248 51.309 -4.666 1.00 13.93 N
ATOM 205 CA ASN A 27 6.184 51.110 -3.729 1.00 16.21 C
ATOM 206 C ASN A 27 5.355 52.330 -3.554 1.00 15.73 C
ATOM 207 O ASN A 27 4.140 52.280 -3.594 1.00 16.79 O
ATOM 208 CB ASN A 27 6.645 50.616 -2.362 1.00 16.33 C
ATOM 209 CG ASN A 27 7.183 49.116 -2.454 1.00 16.11 C
ATOM 210 OD1 ASN A 27 6.442 48.198 -2.491 1.00 18.26 O
ATOM 211 ND2 ASN A 27 8.479 48.946 -2.501 1.00 19.75 N
ATOM 212 N TRP A 28 6.023 53.442 -3.401 1.00 17.17 N
ATOM 213 CA TRP A 28 5.417 54.735 -3.145 1.00 15.20 C
ATOM 214 C TRP A 28 4.627 55.186 -4.328 1.00 16.17 C
ATOM 215 O TRP A 28 3.515 55.700 -4.170 1.00 15.75 O
ATOM 216 CB TRP A 28 6.434 55.712 -2.728 1.00 14.19 C
ATOM 217 CG TRP A 28 7.053 55.323 -1.462 1.00 12.00 C
ATOM 218 CD1 TRP A 28 8.275 54.908 -1.294 1.00 17.37 C
ATOM 219 CD2 TRP A 28 6.518 55.507 -0.142 1.00 18.95 C
ATOM 220 NE1 TRP A 28 8.518 54.668 0.035 1.00 16.24 N
ATOM 221 CE2 TRP A 28 7.483 55.116 0.760 1.00 14.21 C
ATOM 222 CE3 TRP A 28 5.308 56.042 0.366 1.00 17.32 C
ATOM 223 CZ2 TRP A 28 7.286 55.139 2.132 1.00 16.26 C
ATOM 224 CZ3 TRP A 28 5.087 56.030 1.703 1.00 16.17 C
ATOM 225 CH2 TRP A 28 6.059 55.537 2.570 1.00 18.44 C
ATOM 226 N VAL A 29 5.171 54.916 -5.509 1.00 16.04 N
ATOM 227 CA VAL A 29 4.480 55.326 -6.748 1.00 14.75 C
ATOM 228 C VAL A 29 3.268 54.442 -6.979 1.00 13.18 C
ATOM 229 O VAL A 29 2.203 54.961 -7.311 1.00 14.24 O
ATOM 230 CB VAL A 29 5.398 55.367 -7.965 1.00 15.10 C
ATOM 231 CG1 VAL A 29 4.716 55.570 -9.232 1.00 17.85 C
ATOM 232 CG2 VAL A 29 6.486 56.416 -7.775 1.00 19.45 C
ATOM 233 N CYS A 30 3.411 53.207 -6.728 1.00 11.86 N
ATOM 234 CA CYS A 30 2.288 52.336 -6.875 1.00 9.82 C
ATOM 235 C CYS A 30 1.143 52.607 -5.902 1.00 12.77 C
ATOM 236 O CYS A 30 -0.009 52.675 -6.259 1.00 10.41 O
ATOM 237 CB CYS A 30 2.764 50.887 -6.635 1.00 14.54 C
ATOM 238 SG CYS A 30 1.494 49.575 -6.835 1.00 14.33 S
ATOM 239 N ALA A 31 1.483 52.956 -4.685 1.00 15.85 N
ATOM 240 CA ALA A 31 0.566 53.345 -3.679 1.00 14.95 C
ATOM 241 C ALA A 31 -0.207 54.617 -4.078 1.00 16.20 C
ATOM 242 O ALA A 31 -1.402 54.642 -3.965 1.00 14.00 O
ATOM 243 CB ALA A 31 1.265 53.584 -2.368 1.00 16.30 C
ATOM 244 N ALA A 32 0.532 55.589 -4.606 1.00 15.48 N
ATOM 245 CA ALA A 32 -0.087 56.758 -5.029 1.00 15.67 C
ATOM 246 C ALA A 32 -1.013 56.447 -6.196 1.00 16.20 C
ATOM 247 O ALA A 32 -2.090 57.032 -6.291 1.00 12.51 O
ATOM 248 CB ALA A 32 0.961 57.816 -5.483 1.00 19.04 C
ATOM 249 N LYS A 33 -0.593 55.652 -7.130 1.00 14.01 N
ATOM 250 CA LYS A 33 -1.441 55.392 -8.265 1.00 15.45 C
ATOM 251 C LYS A 33 -2.729 54.806 -7.831 1.00 17.17 C
ATOM 252 O LYS A 33 -3.710 55.222 -8.274 1.00 18.69 O
ATOM 253 CB LYS A 33 -0.770 54.291 -9.099 1.00 18.43 C
ATOM 254 CG LYS A 33 -1.632 53.710 -10.242 1.00 18.78 C
ATOM 255 CD LYS A 33 -1.974 54.779 -11.353 1.00 23.56 C
ATOM 256 CE LYS A 33 -2.911 54.199 -12.373 1.00 23.41 C
ATOM 257 NZ LYS A 33 -3.326 55.265 -13.315 1.00 29.23 N
ATOM 258 N PHE A 34 -2.784 53.841 -6.967 1.00 16.09 N
ATOM 259 CA PHE A 34 -3.983 53.268 -6.588 1.00 17.13 C
ATOM 260 C PHE A 34 -4.762 54.058 -5.494 1.00 18.03 C
ATOM 261 O PHE A 34 -5.963 53.824 -5.381 1.00 20.55 O
ATOM 262 CB PHE A 34 -3.785 51.712 -6.272 1.00 18.41 C
ATOM 263 CG PHE A 34 -3.399 50.999 -7.457 1.00 19.26 C
ATOM 264 CD1 PHE A 34 -4.160 51.146 -8.635 1.00 14.68 C
ATOM 265 CD2 PHE A 34 -2.272 50.351 -7.461 1.00 20.27 C
ATOM 266 CE1 PHE A 34 -3.717 50.420 -9.797 1.00 23.92 C
ATOM 267 CE2 PHE A 34 -1.804 49.643 -8.584 1.00 23.39 C
ATOM 268 CZ PHE A 34 -2.480 49.673 -9.750 1.00 22.73 C
ATOM 269 N GLU A 35 -4.102 54.871 -4.686 1.00 16.67 N
ATOM 270 CA GLU A 35 -4.794 55.582 -3.690 1.00 15.78 C
ATOM 271 C GLU A 35 -5.536 56.816 -4.285 1.00 15.67 C
ATOM 272 O GLU A 35 -6.586 57.017 -3.950 1.00 15.01 O
ATOM 273 CB GLU A 35 -3.840 56.078 -2.660 1.00 12.95 C
ATOM 274 CG GLU A 35 -3.397 54.979 -1.678 1.00 18.70 C
ATOM 275 CD GLU A 35 -4.503 54.402 -0.771 1.00 21.25 C
ATOM 276 OE1 GLU A 35 -5.564 55.076 -0.708 1.00 21.12 O
ATOM 277 OE2 GLU A 35 -4.322 53.327 -0.187 1.00 16.23 O
ATOM 278 N SER A 36 -4.887 57.571 -5.192 1.00 17.67 N
ATOM 279 CA SER A 36 -5.434 58.791 -5.723 1.00 16.42 C
ATOM 280 C SER A 36 -5.471 59.104 -7.239 1.00 17.93 C
ATOM 281 O SER A 36 -5.879 60.158 -7.715 1.00 17.48 O
ATOM 282 CB SER A 36 -4.599 59.903 -5.113 1.00 17.77 C
ATOM 283 OG SER A 36 -3.283 60.014 -5.652 1.00 17.11 O
ATOM 284 N ASN A 37 -4.874 58.115 -7.946 1.00 18.72 N
ATOM 285 CA ASN A 37 -4.631 58.153 -9.386 1.00 18.90 C
ATOM 286 C ASN A 37 -3.744 59.290 -9.708 1.00 16.10 C
ATOM 287 O ASN A 37 -3.907 59.938 -10.605 1.00 17.52 O
ATOM 288 CB ASN A 37 -5.958 58.182 -10.139 1.00 20.26 C
ATOM 289 CG ASN A 37 -5.845 57.601 -11.536 1.00 28.22 C
ATOM 290 OD1 ASN A 37 -4.903 56.813 -11.923 1.00 27.82 O
ATOM 291 ND2 ASN A 37 -6.769 58.046 -12.371 1.00 36.93 N
ATOM 292 N PHE A 38 -2.839 59.579 -8.821 1.00 16.05 N
ATOM 293 CA PHE A 38 -1.789 60.589 -8.944 1.00 16.12 C
ATOM 294 C PHE A 38 -2.313 62.000 -8.820 1.00 16.40 C
ATOM 295 O PHE A 38 -1.659 62.979 -9.274 1.00 14.83 O
ATOM 296 CB PHE A 38 -1.037 60.425 -10.262 1.00 12.51 C
ATOM 297 CG PHE A 38 -0.303 59.249 -10.381 1.00 14.29 C
ATOM 298 CD1 PHE A 38 0.312 58.630 -9.318 1.00 12.80 C
ATOM 299 CD2 PHE A 38 -0.128 58.688 -11.633 1.00 20.47 C
ATOM 300 CE1 PHE A 38 1.058 57.433 -9.497 1.00 17.38 C
ATOM 301 CE2 PHE A 38 0.683 57.538 -11.819 1.00 19.54 C
ATOM 302 CZ PHE A 38 1.222 56.902 -10.775 1.00 16.74 C
ATOM 303 N ASN A 39 -3.515 62.094 -8.269 1.00 18.13 N
ATOM 304 CA ASN A 39 -4.213 63.393 -8.150 1.00 16.41 C
ATOM 305 C ASN A 39 -4.102 63.932 -6.748 1.00 15.89 C
ATOM 306 O ASN A 39 -4.619 63.370 -5.785 1.00 13.63 O
ATOM 307 CB ASN A 39 -5.696 63.243 -8.503 1.00 20.63 C
ATOM 308 CG ASN A 39 -6.519 64.602 -8.502 1.00 15.76 C
ATOM 309 OD1 ASN A 39 -5.973 65.682 -8.260 1.00 15.64 O
ATOM 310 ND2 ASN A 39 -7.790 64.458 -8.865 1.00 18.02 N
ATOM 311 N THR A 40 -3.394 65.074 -6.603 1.00 17.49 N
ATOM 312 CA THR A 40 -3.188 65.630 -5.249 1.00 16.79 C
ATOM 313 C THR A 40 -4.475 66.091 -4.599 1.00 16.95 C
ATOM 314 O THR A 40 -4.505 66.345 -3.417 1.00 16.16 O
ATOM 315 CB THR A 40 -2.239 66.928 -5.290 1.00 19.25 C
ATOM 316 OG1 THR A 40 -2.796 68.045 -6.072 1.00 16.00 O
ATOM 317 CG2 THR A 40 -0.888 66.466 -5.916 1.00 16.97 C
ATOM 318 N GLN A 41 -5.500 66.389 -5.398 1.00 13.90 N
ATOM 319 CA GLN A 41 -6.766 66.926 -4.869 1.00 14.57 C
ATOM 320 C GLN A 41 -7.796 65.871 -4.465 1.00 14.71 C
ATOM 321 O GLN A 41 -8.918 66.141 -4.087 1.00 15.15 O
ATOM 322 CB GLN A 41 -7.369 67.866 -5.904 1.00 14.59 C
ATOM 323 CG GLN A 41 -6.500 69.066 -6.242 1.00 16.51 C
ATOM 324 CD GLN A 41 -7.357 70.225 -6.910 1.00 19.00 C
ATOM 325 OE1 GLN A 41 -8.055 70.865 -6.173 1.00 24.71 O
ATOM 326 NE2 GLN A 41 -7.266 70.510 -8.184 1.00 15.55 N
ATOM 327 N ALA A 42 -7.403 64.616 -4.559 1.00 15.81 N
ATOM 328 CA ALA A 42 -8.331 63.533 -4.252 1.00 16.38 C
ATOM 329 C ALA A 42 -8.806 63.543 -2.775 1.00 14.98 C
ATOM 330 O ALA A 42 -8.045 63.700 -1.881 1.00 15.15 O
ATOM 331 CB ALA A 42 -7.709 62.016 -4.664 1.00 16.40 C
ATOM 332 N THR A 43 -10.085 63.369 -2.570 1.00 13.89 N
ATOM 333 CA THR A 43 -10.650 63.204 -1.284 1.00 15.67 C
ATOM 334 C THR A 43 -11.603 62.032 -1.299 1.00 16.04 C
ATOM 335 O THR A 43 -12.244 61.772 -2.295 1.00 19.26 O
ATOM 336 CB THR A 43 -11.376 64.406 -0.816 1.00 15.29 C
ATOM 337 OG1 THR A 43 -12.359 64.756 -1.758 1.00 15.81 O
ATOM 338 CG2 THR A 43 -10.458 65.621 -0.610 1.00 19.88 C
ATOM 339 N ASN A 44 -11.749 61.305 -0.214 1.00 18.18 N
ATOM 340 CA ASN A 44 -12.773 60.214 -0.099 1.00 20.00 C
ATOM 341 C ASN A 44 -13.235 60.103 1.351 1.00 17.77 C
ATOM 342 O ASN A 44 -12.391 60.112 2.242 1.00 15.96 O
ATOM 343 CB ASN A 44 -12.140 58.909 -0.555 1.00 22.57 C
ATOM 344 CG ASN A 44 -11.916 58.867 -2.086 1.00 28.83 C
ATOM 345 OD1 ASN A 44 -10.789 59.062 -2.586 1.00 35.25 O
ATOM 346 ND2 ASN A 44 -13.020 58.724 -2.835 1.00 32.64 N
ATOM 347 N ARG A 45 -14.540 60.107 1.575 1.00 18.27 N
ATOM 348 CA ARG A 45 -15.100 60.036 2.920 1.00 20.53 C
ATOM 349 C ARG A 45 -15.287 58.598 3.328 1.00 20.42 C
ATOM 350 O ARG A 45 -15.595 57.793 2.543 1.00 20.71 O
ATOM 351 CB ARG A 45 -16.484 60.649 2.934 1.00 23.42 C
ATOM 352 CG ARG A 45 -17.183 60.926 4.346 1.00 23.10 C
ATOM 353 CD ARG A 45 -16.712 62.240 4.762 1.00 31.91 C
ATOM 354 NE ARG A 45 -16.866 62.503 6.194 1.00 41.94 N
ATOM 355 CZ ARG A 45 -17.812 63.361 6.685 1.00 35.11 C
ATOM 356 NH1 ARG A 45 -18.672 63.881 5.893 1.00 37.88 N
ATOM 357 NH2 ARG A 45 -17.795 63.763 7.894 1.00 28.12 N
ATOM 358 N ASN A 46 -14.963 58.306 4.574 1.00 21.73 N
ATOM 359 CA ASN A 46 -15.032 56.918 5.160 1.00 24.53 C
ATOM 360 C ASN A 46 -16.308 56.814 5.892 1.00 22.39 C
ATOM 361 O ASN A 46 -16.861 57.778 6.286 1.00 22.77 O
ATOM 362 CB ASN A 46 -13.815 56.681 6.099 1.00 23.41 C
ATOM 363 CG ASN A 46 -12.518 56.851 5.331 1.00 26.94 C
ATOM 364 OD1 ASN A 46 -11.596 57.616 5.694 1.00 30.89 O
ATOM 365 ND2 ASN A 46 -12.527 56.234 4.169 1.00 30.04 N
ATOM 366 N THR A 47 -16.752 55.635 6.106 1.00 24.83 N
ATOM 367 CA THR A 47 -17.996 55.432 6.892 1.00 28.74 C
ATOM 368 C THR A 47 -17.971 55.930 8.329 1.00 26.71 C
ATOM 369 O THR A 47 -19.008 56.315 8.795 1.00 27.03 O
ATOM 370 CB THR A 47 -18.417 53.926 7.017 1.00 30.86 C
ATOM 371 OG1 THR A 47 -17.335 53.173 7.634 1.00 35.09 O
ATOM 372 CG2 THR A 47 -18.633 53.371 5.570 1.00 36.36 C
ATOM 373 N ASP A 48 -16.808 55.890 8.986 1.00 24.52 N
ATOM 374 CA ASP A 48 -16.661 56.448 10.335 1.00 25.21 C
ATOM 375 C ASP A 48 -16.680 57.992 10.380 1.00 23.58 C
ATOM 376 O ASP A 48 -16.502 58.533 11.446 1.00 28.42 O
ATOM 377 CB ASP A 48 -15.350 55.870 11.007 1.00 24.56 C
ATOM 378 CG ASP A 48 -14.108 56.384 10.374 1.00 21.48 C
ATOM 379 OD1 ASP A 48 -14.100 57.094 9.344 1.00 24.63 O
ATOM 380 OD2 ASP A 48 -13.053 56.149 10.889 1.00 30.61 O
ATOM 381 N GLY A 49 -16.840 58.666 9.236 1.00 22.80 N
ATOM 382 CA GLY A 49 -16.886 60.126 9.173 1.00 20.33 C
ATOM 383 C GLY A 49 -15.527 60.754 8.909 1.00 20.08 C
ATOM 384 O GLY A 49 -15.460 61.987 8.692 1.00 20.29 O
ATOM 385 N SER A 50 -14.445 59.986 8.924 1.00 16.83 N
ATOM 386 CA SER A 50 -13.152 60.584 8.655 1.00 17.02 C
ATOM 387 C SER A 50 -13.062 60.719 7.147 1.00 14.60 C
ATOM 388 O SER A 50 -13.901 60.117 6.467 1.00 12.82 O
ATOM 389 CB SER A 50 -12.113 59.706 9.211 1.00 17.73 C
ATOM 390 OG SER A 50 -12.081 58.471 8.519 1.00 13.17 O
ATOM 391 N THR A 51 -12.046 61.445 6.645 1.00 14.62 N
ATOM 392 CA THR A 51 -11.884 61.643 5.218 1.00 15.00 C
ATOM 393 C THR A 51 -10.451 61.392 4.920 1.00 17.02 C
ATOM 394 O THR A 51 -9.574 61.644 5.790 1.00 17.42 O
ATOM 395 CB THR A 51 -12.317 63.054 4.827 1.00 15.62 C
ATOM 396 OG1 THR A 51 -13.696 63.227 5.100 1.00 12.57 O
ATOM 397 CG2 THR A 51 -12.258 63.269 3.304 1.00 21.01 C
ATOM 398 N ASP A 52 -10.175 60.841 3.717 1.00 16.59 N
ATOM 399 CA ASP A 52 -8.782 60.589 3.219 1.00 16.53 C
ATOM 400 C ASP A 52 -8.426 61.704 2.223 1.00 16.07 C
ATOM 401 O ASP A 52 -9.287 62.090 1.446 1.00 11.08 O
ATOM 402 CB ASP A 52 -8.743 59.254 2.483 1.00 18.94 C
ATOM 403 CG ASP A 52 -9.050 58.075 3.371 1.00 20.16 C
ATOM 404 OD1 ASP A 52 -8.927 58.203 4.594 1.00 19.96 O
ATOM 405 OD2 ASP A 52 -9.433 56.980 2.908 1.00 36.36 O
ATOM 406 N TYR A 53 -7.172 62.240 2.297 1.00 14.08 N
ATOM 407 CA TYR A 53 -6.794 63.413 1.571 1.00 12.56 C
ATOM 408 C TYR A 53 -5.518 63.219 0.830 1.00 13.81 C
ATOM 409 O TYR A 53 -4.510 62.734 1.338 1.00 13.45 O
ATOM 410 CB TYR A 53 -6.647 64.595 2.518 1.00 13.70 C
ATOM 411 CG TYR A 53 -7.728 65.080 3.236 1.00 11.66 C
ATOM 412 CD1 TYR A 53 -8.158 64.472 4.392 1.00 15.19 C
ATOM 413 CD2 TYR A 53 -8.554 66.098 2.708 1.00 16.44 C
ATOM 414 CE1 TYR A 53 -9.383 64.910 5.092 1.00 17.46 C
ATOM 415 CE2 TYR A 53 -9.732 66.542 3.374 1.00 14.40 C
ATOM 416 CZ TYR A 53 -10.150 65.917 4.560 1.00 13.13 C
ATOM 417 OH TYR A 53 -11.153 66.333 5.180 1.00 12.60 O
ATOM 418 N GLY A 54 -5.545 63.690 -0.388 1.00 16.81 N
ATOM 419 CA GLY A 54 -4.375 63.732 -1.181 1.00 16.35 C
ATOM 420 C GLY A 54 -3.906 62.523 -1.936 1.00 15.25 C
ATOM 421 O GLY A 54 -4.522 61.568 -2.019 1.00 15.90 O
ATOM 422 N ILE A 55 -2.739 62.697 -2.502 1.00 17.18 N
ATOM 423 CA ILE A 55 -2.043 61.787 -3.312 1.00 17.19 C
ATOM 424 C ILE A 55 -1.798 60.461 -2.594 1.00 13.86 C
ATOM 425 O ILE A 55 -1.886 59.465 -3.226 1.00 15.95 O
ATOM 426 CB ILE A 55 -0.728 62.462 -3.874 1.00 17.71 C
ATOM 427 CG1 ILE A 55 -0.362 61.765 -5.187 1.00 26.80 C
ATOM 428 CG2 ILE A 55 0.343 62.495 -2.835 1.00 16.38 C
ATOM 429 CD1 ILE A 55 0.511 62.491 -6.128 1.00 37.49 C
ATOM 430 N LEU A 56 -1.635 60.479 -1.343 1.00 12.59 N
ATOM 431 CA LEU A 56 -1.479 59.278 -0.575 1.00 15.81 C
ATOM 432 C LEU A 56 -2.682 58.960 0.362 1.00 14.52 C
ATOM 433 O LEU A 56 -2.594 58.115 1.237 1.00 9.94 O
ATOM 434 CB LEU A 56 -0.202 59.244 0.227 1.00 18.54 C
ATOM 435 CG LEU A 56 1.074 59.101 -0.676 1.00 17.39 C
ATOM 436 CD1 LEU A 56 2.271 59.338 0.137 1.00 19.27 C
ATOM 437 CD2 LEU A 56 1.064 57.777 -1.249 1.00 20.85 C
ATOM 438 N GLN A 57 -3.777 59.675 0.145 1.00 15.65 N
ATOM 439 CA GLN A 57 -4.984 59.490 0.877 1.00 14.92 C
ATOM 440 C GLN A 57 -4.914 59.323 2.398 1.00 15.77 C
ATOM 441 O GLN A 57 -5.286 58.304 2.977 1.00 16.75 O
ATOM 442 CB GLN A 57 -5.768 58.205 0.300 1.00 12.31 C
ATOM 443 CG GLN A 57 -6.345 58.470 -1.047 1.00 14.20 C
ATOM 444 CD GLN A 57 -7.494 59.508 -1.059 1.00 19.12 C
ATOM 445 OE1 GLN A 57 -8.583 59.085 -0.796 1.00 18.82 O
ATOM 446 NE2 GLN A 57 -7.232 60.869 -1.270 1.00 10.45 N
ATOM 447 N ILE A 58 -4.260 60.315 3.005 1.00 16.47 N
ATOM 448 CA ILE A 58 -3.984 60.350 4.452 1.00 15.92 C
ATOM 449 C ILE A 58 -5.181 60.717 5.230 1.00 18.19 C
ATOM 450 O ILE A 58 -5.955 61.656 4.873 1.00 19.45 O
ATOM 451 CB ILE A 58 -2.870 61.297 4.704 1.00 17.54 C
ATOM 452 CG1 ILE A 58 -1.635 60.656 4.155 1.00 17.69 C
ATOM 453 CG2 ILE A 58 -2.649 61.598 6.195 1.00 14.79 C
ATOM 454 CD1 ILE A 58 -0.347 61.623 4.190 1.00 24.36 C
ATOM 455 N ASN A 59 -5.477 59.915 6.236 1.00 18.94 N
ATOM 456 CA ASN A 59 -6.758 59.882 6.942 1.00 16.73 C
ATOM 457 C ASN A 59 -6.824 60.908 8.115 1.00 18.85 C
ATOM 458 O ASN A 59 -5.902 61.070 8.911 1.00 19.35 O
ATOM 459 CB ASN A 59 -7.019 58.464 7.430 1.00 16.40 C
ATOM 460 CG ASN A 59 -8.410 58.292 8.193 1.00 19.45 C
ATOM 461 OD1 ASN A 59 -8.484 58.392 9.376 1.00 25.73 O
ATOM 462 ND2 ASN A 59 -9.452 58.123 7.492 1.00 17.59 N
ATOM 463 N SER A 60 -7.958 61.602 8.189 1.00 18.16 N
ATOM 464 CA SER A 60 -8.177 62.714 9.139 1.00 18.87 C
ATOM 465 C SER A 60 -8.537 62.213 10.550 1.00 20.83 C
ATOM 466 O SER A 60 -8.538 62.838 11.489 1.00 19.14 O
ATOM 467 CB SER A 60 -9.372 63.600 8.703 1.00 17.29 C
ATOM 468 OG SER A 60 -10.672 62.879 8.834 1.00 15.60 O
ATOM 469 N ARG A 61 -8.746 60.927 10.681 1.00 24.35 N
ATOM 470 CA ARG A 61 -8.922 60.290 11.998 1.00 26.08 C
ATOM 471 C ARG A 61 -7.663 60.249 12.866 1.00 24.99 C
ATOM 472 O ARG A 61 -7.728 60.590 14.054 1.00 27.07 O
ATOM 473 CB ARG A 61 -9.379 58.931 11.801 1.00 30.14 C
ATOM 474 CG ARG A 61 -9.474 58.059 13.063 1.00 37.96 C
ATOM 475 CD ARG A 61 -10.678 58.270 13.922 1.00 45.35 C
ATOM 476 NE ARG A 61 -11.929 58.012 13.185 1.00 52.81 N
ATOM 477 CZ ARG A 61 -13.037 58.697 13.465 1.00 47.62 C
ATOM 478 NH1 ARG A 61 -13.009 59.624 14.456 1.00 53.82 N
ATOM 479 NH2 ARG A 61 -14.129 58.632 12.731 1.00 39.78 N
ATOM 480 N TRP A 62 -6.497 60.162 12.239 1.00 24.06 N
ATOM 481 CA TRP A 62 -5.253 60.235 13.008 1.00 23.97 C
ATOM 482 C TRP A 62 -4.242 61.312 12.619 1.00 22.72 C
ATOM 483 O TRP A 62 -3.481 61.732 13.489 1.00 22.53 O
ATOM 484 CB TRP A 62 -4.531 58.871 12.910 1.00 24.45 C
ATOM 485 CG TRP A 62 -5.361 57.838 13.066 1.00 30.06 C
ATOM 486 CD1 TRP A 62 -5.899 57.099 12.073 1.00 39.57 C
ATOM 487 CD2 TRP A 62 -5.740 57.221 14.284 1.00 36.91 C
ATOM 488 NE1 TRP A 62 -6.628 56.057 12.599 1.00 42.32 N
ATOM 489 CE2 TRP A 62 -6.558 56.107 13.960 1.00 41.49 C
ATOM 490 CE3 TRP A 62 -5.508 57.525 15.623 1.00 45.84 C
ATOM 491 CZ2 TRP A 62 -7.201 55.275 14.959 1.00 54.15 C
ATOM 492 CZ3 TRP A 62 -6.123 56.718 16.627 1.00 54.32 C
ATOM 493 CH2 TRP A 62 -6.977 55.591 16.283 1.00 53.59 C
ATOM 494 N TRP A 63 -4.229 61.689 11.340 1.00 22.78 N
ATOM 495 CA TRP A 63 -3.054 62.400 10.853 1.00 19.75 C
ATOM 496 C TRP A 63 -3.124 63.837 10.570 1.00 17.55 C
ATOM 497 O TRP A 63 -2.129 64.539 10.569 1.00 19.59 O
ATOM 498 CB TRP A 63 -2.508 61.696 9.618 1.00 19.00 C
ATOM 499 CG TRP A 63 -2.283 60.183 9.897 1.00 16.93 C
ATOM 500 CD1 TRP A 63 -3.122 59.193 9.532 1.00 21.20 C
ATOM 501 CD2 TRP A 63 -1.238 59.570 10.672 1.00 16.95 C
ATOM 502 NE1 TRP A 63 -2.601 57.974 9.941 1.00 24.71 N
ATOM 503 CE2 TRP A 63 -1.524 58.221 10.726 1.00 19.79 C
ATOM 504 CE3 TRP A 63 -0.118 60.050 11.382 1.00 16.09 C
ATOM 505 CZ2 TRP A 63 -0.690 57.297 11.431 1.00 19.67 C
ATOM 506 CZ3 TRP A 63 0.684 59.145 12.065 1.00 17.55 C
ATOM 507 CH2 TRP A 63 0.421 57.818 12.054 1.00 18.35 C
ATOM 508 N CYS A 64 -4.287 64.263 10.277 1.00 16.74 N
ATOM 509 CA CYS A 64 -4.487 65.700 9.981 1.00 17.02 C
ATOM 510 C CYS A 64 -5.811 66.199 10.537 1.00 16.77 C
ATOM 511 O CYS A 64 -6.724 65.438 10.859 1.00 19.59 O
ATOM 512 CB CYS A 64 -4.405 65.990 8.481 1.00 14.93 C
ATOM 513 SG CYS A 64 -5.702 65.086 7.463 1.00 14.99 S
ATOM 514 N ASN A 65 -5.872 67.490 10.679 1.00 20.99 N
ATOM 515 CA ASN A 65 -7.087 68.097 11.203 1.00 21.30 C
ATOM 516 C ASN A 65 -7.966 68.700 10.096 1.00 19.67 C
ATOM 517 O ASN A 65 -7.405 69.527 9.366 1.00 19.62 O
ATOM 518 CB ASN A 65 -6.761 69.266 12.186 1.00 22.55 C
ATOM 519 CG ASN A 65 -8.017 69.895 12.820 1.00 25.67 C
ATOM 520 OD1 ASN A 65 -8.945 69.232 13.206 1.00 28.94 O
ATOM 521 ND2 ASN A 65 -8.020 71.176 12.926 1.00 32.19 N
ATOM 522 N ASP A 66 -9.256 68.286 9.968 1.00 16.26 N
ATOM 523 CA ASP A 66 -10.155 68.791 9.005 1.00 14.74 C
ATOM 524 C ASP A 66 -11.322 69.481 9.640 1.00 15.55 C
ATOM 525 O ASP A 66 -12.210 69.971 8.947 1.00 18.25 O
ATOM 526 CB ASP A 66 -10.642 67.758 8.019 1.00 18.03 C
ATOM 527 CG ASP A 66 -11.492 66.680 8.566 1.00 14.09 C
ATOM 528 OD1 ASP A 66 -11.880 66.802 9.758 1.00 15.51 O
ATOM 529 OD2 ASP A 66 -11.826 65.744 7.754 1.00 14.82 O
ATOM 530 N GLY A 67 -11.325 69.601 10.951 1.00 15.88 N
ATOM 531 CA GLY A 67 -12.341 70.208 11.690 1.00 19.40 C
ATOM 532 C GLY A 67 -13.699 69.551 11.743 1.00 25.06 C
ATOM 533 O GLY A 67 -14.640 70.147 12.269 1.00 26.78 O
ATOM 534 N ARG A 68 -13.837 68.325 11.226 1.00 24.00 N
ATOM 535 CA ARG A 68 -15.170 67.678 11.237 1.00 23.17 C
ATOM 536 C ARG A 68 -15.020 66.125 11.536 1.00 24.42 C
ATOM 537 O ARG A 68 -15.813 65.333 10.993 1.00 25.50 O
ATOM 538 CB ARG A 68 -15.865 67.854 9.921 1.00 25.25 C
ATOM 539 CG ARG A 68 -15.161 67.160 8.734 1.00 26.79 C
ATOM 540 CD ARG A 68 -16.158 67.108 7.526 1.00 23.35 C
ATOM 541 NE ARG A 68 -15.757 66.198 6.504 1.00 29.42 N
ATOM 542 CZ ARG A 68 -16.202 66.226 5.235 1.00 32.57 C
ATOM 543 NH1 ARG A 68 -17.155 67.115 4.899 1.00 32.96 N
ATOM 544 NH2 ARG A 68 -15.802 65.319 4.339 1.00 25.25 N
ATOM 545 N THR A 69 -13.923 65.711 12.196 1.00 24.50 N
ATOM 546 CA THR A 69 -13.725 64.234 12.548 1.00 25.16 C
ATOM 547 C THR A 69 -13.583 64.250 14.060 1.00 27.32 C
ATOM 548 O THR A 69 -12.523 64.438 14.556 1.00 26.85 O
ATOM 549 CB THR A 69 -12.477 63.667 11.872 1.00 20.94 C
ATOM 550 OG1 THR A 69 -12.556 64.069 10.483 1.00 15.50 O
ATOM 551 CG2 THR A 69 -12.411 62.166 12.000 1.00 20.06 C
ATOM 552 N PRO A 70 -14.676 64.217 14.756 1.00 30.33 N
ATOM 553 CA PRO A 70 -14.697 64.223 16.208 1.00 33.53 C
ATOM 554 C PRO A 70 -13.759 63.214 16.832 1.00 33.74 C
ATOM 555 O PRO A 70 -13.574 62.084 16.469 1.00 31.80 O
ATOM 556 CB PRO A 70 -16.178 63.831 16.493 1.00 34.85 C
ATOM 557 CG PRO A 70 -16.931 64.584 15.304 1.00 34.77 C
ATOM 558 CD PRO A 70 -16.050 64.254 14.175 1.00 33.43 C
ATOM 559 N GLY A 71 -13.058 63.725 17.772 1.00 37.22 N
ATOM 560 CA GLY A 71 -12.160 62.830 18.525 1.00 40.82 C
ATOM 561 C GLY A 71 -11.022 62.258 17.719 1.00 41.64 C
ATOM 562 O GLY A 71 -10.546 61.084 17.948 1.00 47.18 O
ATOM 563 N SER A 72 -10.539 63.034 16.774 1.00 39.23 N
ATOM 564 CA SER A 72 -9.478 62.527 15.938 1.00 38.34 C
ATOM 565 C SER A 72 -8.166 63.189 16.404 1.00 37.62 C
ATOM 566 O SER A 72 -8.104 64.218 17.059 1.00 35.62 O
ATOM 567 CB SER A 72 -9.779 62.851 14.442 1.00 39.40 C
ATOM 568 OG SER A 72 -9.653 64.256 14.267 1.00 40.15 O
ATOM 569 N ARG A 73 -7.073 62.613 16.011 1.00 34.76 N
ATOM 570 CA ARG A 73 -5.803 63.186 16.422 1.00 33.25 C
ATOM 571 C ARG A 73 -5.259 63.932 15.148 1.00 31.45 C
ATOM 572 O ARG A 73 -5.855 63.905 13.940 1.00 34.56 O
ATOM 573 CB ARG A 73 -4.887 62.043 16.759 1.00 34.54 C
ATOM 574 CG ARG A 73 -5.333 61.217 17.950 1.00 40.66 C
ATOM 575 CD ARG A 73 -4.499 61.620 19.200 1.00 51.60 C
ATOM 576 NE ARG A 73 -3.260 60.834 19.255 1.00 59.32 N
ATOM 577 CZ ARG A 73 -2.246 61.132 20.024 1.00 62.10 C
ATOM 578 NH1 ARG A 73 -2.320 62.180 20.832 1.00 60.63 N
ATOM 579 NH2 ARG A 73 -1.126 60.417 19.983 1.00 61.04 N
ATOM 580 N ASN A 74 -4.218 64.619 15.349 1.00 25.37 N
ATOM 581 CA ASN A 74 -3.682 65.366 14.236 1.00 24.98 C
ATOM 582 C ASN A 74 -2.176 65.114 14.387 1.00 23.95 C
ATOM 583 O ASN A 74 -1.466 66.035 14.603 1.00 22.33 O
ATOM 584 CB ASN A 74 -3.981 66.826 14.383 1.00 21.69 C
ATOM 585 CG ASN A 74 -3.375 67.657 13.312 1.00 23.81 C
ATOM 586 OD1 ASN A 74 -2.766 67.203 12.340 1.00 22.19 O
ATOM 587 ND2 ASN A 74 -3.549 68.950 13.468 1.00 20.44 N
ATOM 588 N LEU A 75 -1.772 63.862 14.289 1.00 22.08 N
ATOM 589 CA LEU A 75 -0.389 63.505 14.447 1.00 24.18 C
ATOM 590 C LEU A 75 0.628 64.207 13.520 1.00 21.13 C
ATOM 591 O LEU A 75 1.787 64.255 13.876 1.00 22.95 O
ATOM 592 CB LEU A 75 -0.301 61.936 14.384 1.00 26.59 C
ATOM 593 CG LEU A 75 -1.089 61.260 15.532 1.00 24.60 C
ATOM 594 CD1 LEU A 75 -1.002 59.742 15.457 1.00 28.38 C
ATOM 595 CD2 LEU A 75 -0.434 61.700 16.835 1.00 29.28 C
ATOM 596 N CYS A 76 0.207 64.647 12.340 1.00 20.77 N
ATOM 597 CA CYS A 76 1.129 65.263 11.450 1.00 19.61 C
ATOM 598 C CYS A 76 1.127 66.740 11.696 1.00 18.61 C
ATOM 599 O CYS A 76 1.847 67.520 11.078 1.00 17.91 O
ATOM 600 CB CYS A 76 0.904 64.869 10.010 1.00 17.36 C
ATOM 601 SG CYS A 76 1.282 63.210 9.636 1.00 19.23 S
ATOM 602 N ASN A 77 0.242 67.140 12.578 1.00 23.06 N
ATOM 603 CA ASN A 77 0.153 68.636 12.863 1.00 26.97 C
ATOM 604 C ASN A 77 -0.058 69.584 11.663 1.00 25.09 C
ATOM 605 O ASN A 77 0.647 70.563 11.448 1.00 26.22 O
ATOM 606 CB ASN A 77 1.369 69.149 13.615 1.00 29.92 C
ATOM 607 CG ASN A 77 1.116 69.201 15.084 1.00 42.51 C
ATOM 608 OD1 ASN A 77 0.293 70.100 15.546 1.00 52.13 O
ATOM 609 ND2 ASN A 77 1.723 68.185 15.877 1.00 44.29 N
ATOM 610 N ILE A 78 -1.029 69.176 10.865 1.00 24.11 N
ATOM 611 CA ILE A 78 -1.373 69.954 9.680 1.00 23.63 C
ATOM 612 C ILE A 78 -2.893 69.975 9.393 1.00 22.48 C
ATOM 613 O ILE A 78 -3.655 69.060 9.764 1.00 22.13 O
ATOM 614 CB ILE A 78 -0.712 69.424 8.388 1.00 25.09 C
ATOM 615 CG1 ILE A 78 -0.915 67.939 8.325 1.00 23.31 C
ATOM 616 CG2 ILE A 78 0.715 69.898 8.260 1.00 28.60 C
ATOM 617 CD1 ILE A 78 -0.652 67.396 6.934 1.00 32.72 C
ATOM 618 N PRO A 79 -3.369 71.006 8.749 1.00 22.49 N
ATOM 619 CA PRO A 79 -4.772 70.930 8.318 1.00 21.58 C
ATOM 620 C PRO A 79 -4.731 69.937 7.159 1.00 19.00 C
ATOM 621 O PRO A 79 -3.698 69.931 6.393 1.00 16.91 O
ATOM 622 CB PRO A 79 -5.058 72.355 7.894 1.00 19.97 C
ATOM 623 CG PRO A 79 -3.685 72.951 7.577 1.00 22.33 C
ATOM 624 CD PRO A 79 -2.786 72.352 8.503 1.00 22.15 C
ATOM 625 N CYS A 80 -5.782 69.117 7.050 1.00 17.88 N
ATOM 626 CA CYS A 80 -5.845 68.144 5.973 1.00 16.41 C
ATOM 627 C CYS A 80 -5.734 68.842 4.571 1.00 17.33 C
ATOM 628 O CYS A 80 -5.144 68.250 3.598 1.00 17.29 O
ATOM 629 CB CYS A 80 -7.084 67.313 6.109 1.00 17.13 C
ATOM 630 SG CYS A 80 -7.236 66.373 7.582 1.00 15.46 S
ATOM 631 N SER A 81 -6.202 70.085 4.494 1.00 15.95 N
ATOM 632 CA SER A 81 -6.090 70.796 3.208 1.00 19.30 C
ATOM 633 C SER A 81 -4.746 70.920 2.676 1.00 18.65 C
ATOM 634 O SER A 81 -4.458 71.002 1.470 1.00 21.32 O
ATOM 635 CB SER A 81 -6.775 72.158 3.298 1.00 18.03 C
ATOM 636 OG SER A 81 -6.341 72.955 4.300 1.00 26.69 O
ATOM 637 N ALA A 82 -3.808 70.949 3.596 1.00 20.55 N
ATOM 638 CA ALA A 82 -2.353 71.043 3.188 1.00 21.10 C
ATOM 639 C ALA A 82 -2.005 69.829 2.344 1.00 20.00 C
ATOM 640 O ALA A 82 -1.041 69.900 1.523 1.00 23.84 O
ATOM 641 CB ALA A 82 -1.398 71.178 4.376 1.00 21.90 C
ATOM 642 N LEU A 83 -2.703 68.715 2.551 1.00 17.06 N
ATOM 643 CA LEU A 83 -2.406 67.484 1.820 1.00 18.78 C
ATOM 644 C LEU A 83 -2.836 67.542 0.377 1.00 17.41 C
ATOM 645 O LEU A 83 -2.584 66.565 -0.318 1.00 20.13 O
ATOM 646 CB LEU A 83 -2.990 66.298 2.570 1.00 18.06 C
ATOM 647 CG LEU A 83 -2.388 66.145 3.975 1.00 20.84 C
ATOM 648 CD1 LEU A 83 -3.151 65.076 4.743 1.00 22.31 C
ATOM 649 CD2 LEU A 83 -0.938 65.813 3.917 1.00 24.38 C
ATOM 650 N LEU A 84 -3.502 68.617 -0.070 1.00 18.60 N
ATOM 651 CA LEU A 84 -4.076 68.620 -1.367 1.00 19.56 C
ATOM 652 C LEU A 84 -3.319 69.502 -2.280 1.00 21.15 C
ATOM 653 O LEU A 84 -3.638 69.627 -3.463 1.00 28.15 O
ATOM 654 CB LEU A 84 -5.496 69.062 -1.322 1.00 21.06 C
ATOM 655 CG LEU A 84 -6.486 68.264 -0.395 1.00 26.41 C
ATOM 656 CD1 LEU A 84 -7.974 68.843 -0.434 1.00 25.28 C
ATOM 657 CD2 LEU A 84 -6.570 66.879 -0.859 1.00 26.38 C
ATOM 658 N SER A 85 -2.316 70.155 -1.811 1.00 20.93 N
ATOM 659 CA SER A 85 -1.461 71.035 -2.596 1.00 20.66 C
ATOM 660 C SER A 85 -0.729 70.397 -3.709 1.00 21.83 C
ATOM 661 O SER A 85 -0.455 69.215 -3.704 1.00 23.84 O
ATOM 662 CB SER A 85 -0.410 71.605 -1.680 1.00 22.51 C
ATOM 663 OG SER A 85 0.483 72.388 -2.414 1.00 24.57 O
ATOM 664 N SER A 86 -0.357 71.196 -4.682 1.00 23.10 N
ATOM 665 CA SER A 86 0.374 70.679 -5.826 1.00 24.02 C
ATOM 666 C SER A 86 1.770 70.366 -5.376 1.00 22.57 C
ATOM 667 O SER A 86 2.482 69.621 -6.041 1.00 22.53 O
ATOM 668 CB SER A 86 0.411 71.691 -6.979 1.00 24.65 C
ATOM 669 OG SER A 86 0.780 72.930 -6.478 1.00 27.94 O
ATOM 670 N ASP A 87 2.186 70.939 -4.279 1.00 22.57 N
ATOM 671 CA ASP A 87 3.524 70.640 -3.703 1.00 23.37 C
ATOM 672 C ASP A 87 3.282 69.492 -2.736 1.00 21.70 C
ATOM 673 O ASP A 87 2.545 69.674 -1.751 1.00 19.60 O
ATOM 674 CB ASP A 87 3.986 71.860 -2.865 1.00 25.19 C
ATOM 675 CG ASP A 87 5.434 71.707 -2.281 1.00 29.93 C
ATOM 676 OD1 ASP A 87 5.941 70.666 -1.893 1.00 29.05 O
ATOM 677 OD2 ASP A 87 6.204 72.647 -2.245 1.00 44.74 O
ATOM 678 N ILE A 88 3.941 68.397 -2.946 1.00 20.73 N
ATOM 679 CA ILE A 88 3.755 67.150 -2.144 1.00 20.24 C
ATOM 680 C ILE A 88 4.460 67.072 -0.949 1.00 18.56 C
ATOM 681 O ILE A 88 4.270 66.097 -0.195 1.00 16.75 O
ATOM 682 CB ILE A 88 4.060 65.863 -2.956 1.00 20.91 C
ATOM 683 CG1 ILE A 88 5.593 65.751 -3.299 1.00 18.45 C
ATOM 684 CG2 ILE A 88 3.191 65.883 -4.216 1.00 19.92 C
ATOM 685 CD1 ILE A 88 5.923 64.468 -3.917 1.00 28.59 C
ATOM 686 N THR A 89 5.221 68.106 -0.652 1.00 18.52 N
ATOM 687 CA THR A 89 5.969 68.078 0.659 1.00 18.33 C
ATOM 688 C THR A 89 5.255 67.678 1.924 1.00 15.66 C
ATOM 689 O THR A 89 5.674 66.803 2.678 1.00 17.57 O
ATOM 690 CB THR A 89 6.746 69.573 0.893 1.00 19.33 C
ATOM 691 OG1 THR A 89 7.558 69.825 -0.202 1.00 18.87 O
ATOM 692 CG2 THR A 89 7.632 69.519 2.114 1.00 22.52 C
ATOM 693 N ALA A 90 4.136 68.308 2.163 1.00 17.85 N
ATOM 694 CA ALA A 90 3.384 67.958 3.366 1.00 17.02 C
ATOM 695 C ALA A 90 2.950 66.511 3.347 1.00 17.66 C
ATOM 696 O ALA A 90 2.977 65.857 4.374 1.00 22.25 O
ATOM 697 CB ALA A 90 2.321 68.832 3.501 1.00 17.99 C
ATOM 698 N SER A 91 2.475 66.043 2.197 1.00 16.37 N
ATOM 699 CA SER A 91 2.083 64.653 2.057 1.00 16.66 C
ATOM 700 C SER A 91 3.238 63.663 2.314 1.00 19.38 C
ATOM 701 O SER A 91 3.114 62.661 3.040 1.00 17.78 O
ATOM 702 CB SER A 91 1.541 64.434 0.673 1.00 16.43 C
ATOM 703 OG SER A 91 0.179 64.870 0.633 1.00 16.40 O
ATOM 704 N VAL A 92 4.378 63.969 1.777 1.00 20.91 N
ATOM 705 CA VAL A 92 5.497 63.087 1.994 1.00 19.45 C
ATOM 706 C VAL A 92 5.935 63.114 3.484 1.00 20.53 C
ATOM 707 O VAL A 92 6.199 62.058 4.109 1.00 17.86 O
ATOM 708 CB VAL A 92 6.651 63.565 1.074 1.00 20.73 C
ATOM 709 CG1 VAL A 92 8.040 62.905 1.448 1.00 26.51 C
ATOM 710 CG2 VAL A 92 6.246 63.339 -0.348 1.00 22.08 C
ATOM 711 N ASN A 93 6.004 64.302 4.083 1.00 17.23 N
ATOM 712 CA ASN A 93 6.455 64.386 5.455 1.00 19.62 C
ATOM 713 C ASN A 93 5.515 63.601 6.371 1.00 17.58 C
ATOM 714 O ASN A 93 5.976 62.960 7.307 1.00 21.69 O
ATOM 715 CB ASN A 93 6.603 65.858 5.988 1.00 19.38 C
ATOM 716 CG ASN A 93 7.806 66.646 5.334 1.00 27.59 C
ATOM 717 OD1 ASN A 93 8.713 66.045 4.678 1.00 28.77 O
ATOM 718 ND2 ASN A 93 7.744 68.025 5.418 1.00 27.95 N
ATOM 719 N CYS A 94 4.242 63.725 6.172 1.00 15.08 N
ATOM 720 CA CYS A 94 3.283 63.008 7.030 1.00 16.01 C
ATOM 721 C CYS A 94 3.332 61.467 6.688 1.00 15.83 C
ATOM 722 O CYS A 94 3.313 60.723 7.599 1.00 14.86 O
ATOM 723 CB CYS A 94 1.884 63.534 6.813 1.00 16.75 C
ATOM 724 SG CYS A 94 0.603 62.867 7.813 1.00 19.34 S
ATOM 725 N ALA A 95 3.547 61.084 5.414 1.00 14.37 N
ATOM 726 CA ALA A 95 3.664 59.725 5.043 1.00 15.07 C
ATOM 727 C ALA A 95 4.871 59.054 5.773 1.00 18.01 C
ATOM 728 O ALA A 95 4.828 57.894 6.250 1.00 15.92 O
ATOM 729 CB ALA A 95 3.809 59.596 3.517 1.00 14.98 C
ATOM 730 N LYS A 96 5.970 59.790 5.852 1.00 19.55 N
ATOM 731 CA LYS A 96 7.142 59.245 6.493 1.00 19.24 C
ATOM 732 C LYS A 96 6.800 58.906 7.948 1.00 21.38 C
ATOM 733 O LYS A 96 7.286 57.888 8.441 1.00 21.85 O
ATOM 734 CB LYS A 96 8.220 60.335 6.503 1.00 21.49 C
ATOM 735 CG LYS A 96 8.897 60.524 5.211 1.00 18.94 C
ATOM 736 CD LYS A 96 10.001 61.498 5.275 1.00 20.35 C
ATOM 737 CE LYS A 96 10.781 61.641 3.895 1.00 28.32 C
ATOM 738 NZ LYS A 96 11.581 62.856 3.724 1.00 24.54 N
ATOM 739 N LYS A 97 5.982 59.716 8.646 1.00 17.86 N
ATOM 740 CA LYS A 97 5.634 59.331 10.037 1.00 21.01 C
ATOM 741 C LYS A 97 4.681 58.120 10.062 1.00 19.16 C
ATOM 742 O LYS A 97 4.731 57.333 10.963 1.00 21.68 O
ATOM 743 CB LYS A 97 4.835 60.549 10.687 1.00 24.58 C
ATOM 744 CG LYS A 97 5.685 61.818 10.892 1.00 35.29 C
ATOM 745 CD LYS A 97 4.972 62.877 11.789 1.00 51.22 C
ATOM 746 CE LYS A 97 5.757 64.236 11.967 1.00 52.01 C
ATOM 747 NZ LYS A 97 5.843 65.041 10.727 1.00 53.69 N
ATOM 748 N ILE A 98 3.738 58.068 9.089 1.00 18.25 N
ATOM 749 CA ILE A 98 2.788 56.991 9.024 1.00 18.71 C
ATOM 750 C ILE A 98 3.586 55.604 8.832 1.00 16.77 C
ATOM 751 O ILE A 98 3.407 54.674 9.548 1.00 15.97 O
ATOM 752 CB ILE A 98 1.756 57.226 7.904 1.00 18.56 C
ATOM 753 CG1 ILE A 98 0.904 58.429 8.199 1.00 19.67 C
ATOM 754 CG2 ILE A 98 0.912 55.961 7.713 1.00 20.32 C
ATOM 755 CD1 ILE A 98 0.004 58.818 7.020 1.00 18.73 C
ATOM 756 N VAL A 99 4.479 55.581 7.899 1.00 17.84 N
ATOM 757 CA VAL A 99 5.157 54.374 7.588 1.00 19.64 C
ATOM 758 C VAL A 99 6.081 53.974 8.697 1.00 21.48 C
ATOM 759 O VAL A 99 6.520 52.845 8.723 1.00 20.30 O
ATOM 760 CB VAL A 99 5.877 54.487 6.234 1.00 17.75 C
ATOM 761 CG1 VAL A 99 7.069 55.347 6.349 1.00 20.66 C
ATOM 762 CG2 VAL A 99 6.214 53.220 5.743 1.00 18.71 C
ATOM 763 N SER A 100 6.386 54.905 9.615 1.00 23.21 N
ATOM 764 CA SER A 100 7.309 54.586 10.758 1.00 26.38 C
ATOM 765 C SER A 100 6.488 54.102 11.985 1.00 30.81 C
ATOM 766 O SER A 100 7.015 53.550 12.979 1.00 31.53 O
ATOM 767 CB SER A 100 8.052 55.881 11.114 1.00 26.49 C
ATOM 768 OG SER A 100 8.944 56.219 10.056 1.00 23.91 O
ATOM 769 N ASP A 101 5.165 54.272 11.856 1.00 33.64 N
ATOM 770 CA ASP A 101 4.158 53.991 12.881 1.00 36.25 C
ATOM 771 C ASP A 101 4.139 52.476 13.314 1.00 36.71 C
ATOM 772 O ASP A 101 3.485 52.000 14.240 1.00 38.56 O
ATOM 773 CB ASP A 101 2.781 54.401 12.341 1.00 38.13 C
ATOM 774 CG ASP A 101 1.718 54.349 13.387 1.00 44.68 C
ATOM 775 OD1 ASP A 101 1.979 55.040 14.380 1.00 53.52 O
ATOM 776 OD2 ASP A 101 0.617 53.736 13.311 1.00 54.68 O
ATOM 777 N GLY A 102 4.835 51.641 12.619 1.00 35.44 N
ATOM 778 CA GLY A 102 4.796 50.240 13.074 1.00 33.16 C
ATOM 779 C GLY A 102 4.233 49.160 12.122 1.00 32.14 C
ATOM 780 O GLY A 102 4.714 48.047 12.101 1.00 32.95 O
ATOM 781 N ASN A 103 3.242 49.596 11.316 1.00 28.27 N
ATOM 782 CA ASN A 103 2.680 48.692 10.318 1.00 27.59 C
ATOM 783 C ASN A 103 3.305 48.792 8.899 1.00 20.28 C
ATOM 784 O ASN A 103 2.948 48.094 8.010 1.00 18.87 O
ATOM 785 CB ASN A 103 1.219 48.650 10.305 1.00 30.23 C
ATOM 786 CG ASN A 103 0.634 48.386 11.657 1.00 43.15 C
ATOM 787 OD1 ASN A 103 0.723 47.290 12.237 1.00 51.46 O
ATOM 788 ND2 ASN A 103 0.014 49.497 12.220 1.00 49.59 N
ATOM 789 N GLY A 104 4.250 49.652 8.767 1.00 17.78 N
ATOM 790 CA GLY A 104 4.852 50.008 7.505 1.00 16.25 C
ATOM 791 C GLY A 104 3.796 50.501 6.561 1.00 16.66 C
ATOM 792 O GLY A 104 2.812 51.156 6.956 1.00 14.45 O
ATOM 793 N MET A 105 3.970 50.077 5.300 1.00 15.92 N
ATOM 794 CA MET A 105 3.141 50.519 4.228 1.00 16.43 C
ATOM 795 C MET A 105 1.640 49.870 4.249 1.00 16.16 C
ATOM 796 O MET A 105 0.805 50.206 3.429 1.00 13.61 O
ATOM 797 CB MET A 105 3.774 50.340 2.882 1.00 13.79 C
ATOM 798 CG MET A 105 4.797 51.439 2.639 1.00 18.21 C
ATOM 799 SD MET A 105 5.290 51.787 0.905 1.00 14.76 S
ATOM 800 CE MET A 105 3.729 52.556 0.303 1.00 20.40 C
ATOM 801 N ASN A 106 1.484 48.913 5.164 1.00 16.35 N
ATOM 802 CA ASN A 106 0.235 48.201 5.289 1.00 16.55 C
ATOM 803 C ASN A 106 -0.838 49.142 5.744 1.00 16.90 C
ATOM 804 O ASN A 106 -1.981 48.886 5.626 1.00 15.93 O
ATOM 805 CB ASN A 106 0.295 46.982 6.233 1.00 17.81 C
ATOM 806 CG ASN A 106 1.206 45.848 5.719 1.00 17.14 C
ATOM 807 OD1 ASN A 106 0.988 45.270 4.684 1.00 17.81 O
ATOM 808 ND2 ASN A 106 2.285 45.648 6.403 1.00 16.71 N
ATOM 809 N ALA A 107 -0.439 50.308 6.172 1.00 19.95 N
ATOM 810 CA ALA A 107 -1.362 51.418 6.551 1.00 17.70 C
ATOM 811 C ALA A 107 -2.135 51.872 5.362 1.00 18.73 C
ATOM 812 O ALA A 107 -3.210 52.384 5.511 1.00 22.64 O
ATOM 813 CB ALA A 107 -0.624 52.620 7.172 1.00 17.32 C
ATOM 814 N TRP A 108 -1.636 51.687 4.160 1.00 17.78 N
ATOM 815 CA TRP A 108 -2.286 52.056 2.925 1.00 18.17 C
ATOM 816 C TRP A 108 -2.908 50.775 2.338 1.00 19.13 C
ATOM 817 O TRP A 108 -2.178 49.912 1.898 1.00 16.83 O
ATOM 818 CB TRP A 108 -1.327 52.689 1.947 1.00 16.71 C
ATOM 819 CG TRP A 108 -1.010 54.072 2.370 1.00 16.59 C
ATOM 820 CD1 TRP A 108 -1.732 55.184 2.123 1.00 10.89 C
ATOM 821 CD2 TRP A 108 0.169 54.492 3.017 1.00 14.45 C
ATOM 822 NE1 TRP A 108 -1.011 56.278 2.526 1.00 21.90 N
ATOM 823 CE2 TRP A 108 0.178 55.899 3.074 1.00 15.87 C
ATOM 824 CE3 TRP A 108 1.175 53.837 3.535 1.00 13.61 C
ATOM 825 CZ2 TRP A 108 1.071 56.640 3.774 1.00 18.28 C
ATOM 826 CZ3 TRP A 108 2.148 54.559 4.155 1.00 21.94 C
ATOM 827 CH2 TRP A 108 2.168 55.966 4.229 1.00 16.61 C
ATOM 828 N VAL A 109 -4.231 50.669 2.456 1.00 17.13 N
ATOM 829 CA VAL A 109 -4.959 49.538 1.999 1.00 18.81 C
ATOM 830 C VAL A 109 -4.739 49.180 0.500 1.00 15.44 C
ATOM 831 O VAL A 109 -4.611 48.036 0.129 1.00 17.48 O
ATOM 832 CB VAL A 109 -6.598 49.796 2.202 1.00 22.00 C
ATOM 833 CG1 VAL A 109 -7.378 48.600 1.658 1.00 28.15 C
ATOM 834 CG2 VAL A 109 -6.904 50.012 3.686 1.00 26.52 C
ATOM 835 N ALA A 110 -4.762 50.126 -0.375 1.00 16.03 N
ATOM 836 CA ALA A 110 -4.471 49.913 -1.785 1.00 16.92 C
ATOM 837 C ALA A 110 -3.066 49.383 -1.978 1.00 15.92 C
ATOM 838 O ALA A 110 -2.847 48.609 -2.865 1.00 15.69 O
ATOM 839 CB ALA A 110 -4.741 51.137 -2.638 1.00 16.22 C
ATOM 840 N TRP A 111 -2.118 49.814 -1.179 1.00 15.93 N
ATOM 841 CA TRP A 111 -0.769 49.288 -1.281 1.00 15.06 C
ATOM 842 C TRP A 111 -0.809 47.792 -0.908 1.00 16.65 C
ATOM 843 O TRP A 111 -0.255 46.894 -1.594 1.00 15.99 O
ATOM 844 CB TRP A 111 0.231 50.021 -0.432 1.00 12.92 C
ATOM 845 CG TRP A 111 1.576 49.378 -0.515 1.00 16.75 C
ATOM 846 CD1 TRP A 111 2.493 49.525 -1.504 1.00 18.32 C
ATOM 847 CD2 TRP A 111 2.109 48.387 0.378 1.00 12.79 C
ATOM 848 NE1 TRP A 111 3.585 48.739 -1.238 1.00 16.76 N
ATOM 849 CE2 TRP A 111 3.387 48.042 -0.098 1.00 12.09 C
ATOM 850 CE3 TRP A 111 1.625 47.760 1.570 1.00 12.55 C
ATOM 851 CZ2 TRP A 111 4.149 47.070 0.498 1.00 11.52 C
ATOM 852 CZ3 TRP A 111 2.456 46.871 2.238 1.00 16.77 C
ATOM 853 CH2 TRP A 111 3.641 46.460 1.675 1.00 8.85 C
ATOM 854 N ARG A 112 -1.441 47.503 0.187 1.00 16.02 N
ATOM 855 CA ARG A 112 -1.473 46.160 0.660 1.00 20.82 C
ATOM 856 C ARG A 112 -2.239 45.215 -0.313 1.00 20.81 C
ATOM 857 O ARG A 112 -1.763 44.122 -0.640 1.00 21.96 O
ATOM 858 CB ARG A 112 -2.150 46.157 2.002 1.00 23.99 C
ATOM 859 CG ARG A 112 -1.925 44.872 2.776 1.00 29.87 C
ATOM 860 CD ARG A 112 -2.963 44.731 3.899 1.00 36.29 C
ATOM 861 NE ARG A 112 -3.243 46.045 4.450 1.00 42.20 N
ATOM 862 CZ ARG A 112 -4.527 46.525 4.651 1.00 44.41 C
ATOM 863 NH1 ARG A 112 -5.620 45.801 4.342 1.00 40.38 N
ATOM 864 NH2 ARG A 112 -4.699 47.733 5.192 1.00 45.31 N
ATOM 865 N ASN A 113 -3.307 45.706 -0.883 1.00 19.14 N
ATOM 866 CA ASN A 113 -4.044 44.861 -1.761 1.00 20.17 C
ATOM 867 C ASN A 113 -3.546 44.861 -3.229 1.00 19.83 C
ATOM 868 O ASN A 113 -3.862 43.958 -3.938 1.00 22.63 O
ATOM 869 CB ASN A 113 -5.545 45.251 -1.684 1.00 17.76 C
ATOM 870 CG ASN A 113 -6.193 44.834 -0.394 1.00 16.53 C
ATOM 871 OD1 ASN A 113 -5.745 43.907 0.202 1.00 20.08 O
ATOM 872 ND2 ASN A 113 -7.231 45.540 0.082 1.00 14.74 N
ATOM 873 N ARG A 114 -2.837 45.875 -3.685 1.00 17.91 N
ATOM 874 CA ARG A 114 -2.545 46.035 -5.089 1.00 17.11 C
ATOM 875 C ARG A 114 -1.083 46.208 -5.406 1.00 17.94 C
ATOM 876 O ARG A 114 -0.698 46.056 -6.580 1.00 20.88 O
ATOM 877 CB ARG A 114 -3.344 47.284 -5.668 1.00 16.66 C
ATOM 878 CG ARG A 114 -4.814 47.184 -5.323 1.00 20.44 C
ATOM 879 CD ARG A 114 -5.639 48.100 -5.872 1.00 20.21 C
ATOM 880 NE ARG A 114 -5.712 48.026 -7.310 1.00 20.69 N
ATOM 881 CZ ARG A 114 -6.479 48.889 -7.990 1.00 23.50 C
ATOM 882 NH1 ARG A 114 -7.222 49.903 -7.369 1.00 21.89 N
ATOM 883 NH2 ARG A 114 -6.590 48.766 -9.295 1.00 21.08 N
ATOM 884 N CYS A 115 -0.266 46.512 -4.397 1.00 17.28 N
ATOM 885 CA CYS A 115 1.140 46.768 -4.698 1.00 18.58 C
ATOM 886 C CYS A 115 2.036 45.686 -4.042 1.00 19.47 C
ATOM 887 O CYS A 115 3.026 45.266 -4.621 1.00 17.80 O
ATOM 888 CB CYS A 115 1.538 48.139 -4.203 1.00 16.17 C
ATOM 889 SG CYS A 115 0.633 49.374 -4.991 1.00 14.73 S
ATOM 890 N LYS A 116 1.733 45.390 -2.791 1.00 19.46 N
ATOM 891 CA LYS A 116 2.508 44.487 -1.977 1.00 21.31 C
ATOM 892 C LYS A 116 2.719 43.147 -2.703 1.00 23.07 C
ATOM 893 O LYS A 116 1.755 42.547 -3.191 1.00 20.07 O
ATOM 894 CB LYS A 116 1.680 44.126 -0.689 1.00 22.53 C
ATOM 895 CG LYS A 116 2.459 43.322 0.362 1.00 18.05 C
ATOM 896 CD LYS A 116 1.704 43.207 1.669 1.00 23.16 C
ATOM 897 CE LYS A 116 2.621 42.653 2.770 1.00 24.55 C
ATOM 898 NZ LYS A 116 1.921 42.665 4.092 1.00 19.37 N
ATOM 899 N GLY A 117 4.003 42.743 -2.789 1.00 24.50 N
ATOM 900 CA GLY A 117 4.396 41.484 -3.399 1.00 24.66 C
ATOM 901 C GLY A 117 4.316 41.488 -4.948 1.00 26.70 C
ATOM 902 O GLY A 117 4.425 40.530 -5.569 1.00 25.50 O
ATOM 903 N THR A 118 4.074 42.632 -5.558 1.00 25.60 N
ATOM 904 CA THR A 118 4.061 42.721 -6.971 1.00 23.22 C
ATOM 905 C THR A 118 5.397 43.285 -7.460 1.00 23.06 C
ATOM 906 O THR A 118 6.223 43.662 -6.656 1.00 21.28 O
ATOM 907 CB THR A 118 2.909 43.663 -7.475 1.00 20.89 C
ATOM 908 OG1 THR A 118 3.176 45.017 -7.016 1.00 20.23 O
ATOM 909 CG2 THR A 118 1.558 43.197 -6.872 1.00 24.68 C
ATOM 910 N ASP A 119 5.603 43.342 -8.766 1.00 22.35 N
ATOM 911 CA ASP A 119 6.775 43.954 -9.305 1.00 25.11 C
ATOM 912 C ASP A 119 6.720 45.455 -9.298 1.00 23.12 C
ATOM 913 O ASP A 119 6.381 46.137 -10.281 1.00 24.31 O
ATOM 914 CB ASP A 119 7.009 43.433 -10.727 1.00 28.60 C
ATOM 915 CG ASP A 119 8.277 43.998 -11.330 1.00 34.48 C
ATOM 916 OD1 ASP A 119 9.219 44.316 -10.522 1.00 37.61 O
ATOM 917 OD2 ASP A 119 8.338 44.145 -12.594 1.00 47.34 O
ATOM 918 N VAL A 120 6.997 46.002 -8.143 1.00 22.85 N
ATOM 919 CA VAL A 120 6.827 47.451 -8.005 1.00 23.37 C
ATOM 920 C VAL A 120 7.838 48.331 -8.790 1.00 23.67 C
ATOM 921 O VAL A 120 7.580 49.540 -9.060 1.00 23.77 O
ATOM 922 CB VAL A 120 6.718 47.864 -6.524 1.00 23.89 C
ATOM 923 CG1 VAL A 120 5.423 47.281 -5.894 1.00 27.42 C
ATOM 924 CG2 VAL A 120 7.907 47.390 -5.773 1.00 25.86 C
ATOM 925 N GLN A 121 8.913 47.757 -9.208 1.00 23.83 N
ATOM 926 CA GLN A 121 9.914 48.420 -9.956 1.00 24.35 C
ATOM 927 C GLN A 121 9.335 48.893 -11.272 1.00 23.40 C
ATOM 928 O GLN A 121 9.757 49.818 -11.885 1.00 23.10 O
ATOM 929 CB GLN A 121 11.145 47.433 -10.168 1.00 26.77 C
ATOM 930 CG GLN A 121 12.431 48.125 -10.631 1.00 34.02 C
ATOM 931 CD GLN A 121 12.478 48.366 -12.234 1.00 47.29 C
ATOM 932 OE1 GLN A 121 12.022 47.463 -13.051 1.00 44.91 O
ATOM 933 NE2 GLN A 121 13.035 49.618 -12.684 1.00 50.50 N
ATOM 934 N ALA A 122 8.370 48.182 -11.760 1.00 24.04 N
ATOM 935 CA ALA A 122 7.740 48.588 -12.995 1.00 24.73 C
ATOM 936 C ALA A 122 7.174 49.980 -12.968 1.00 24.84 C
ATOM 937 O ALA A 122 7.120 50.628 -13.984 1.00 24.99 O
ATOM 938 CB ALA A 122 6.632 47.643 -13.363 1.00 24.62 C
ATOM 939 N TRP A 123 6.807 50.454 -11.820 1.00 24.50 N
ATOM 940 CA TRP A 123 6.208 51.838 -11.727 1.00 25.33 C
ATOM 941 C TRP A 123 7.262 52.877 -11.951 1.00 24.21 C
ATOM 942 O TRP A 123 6.936 54.029 -12.193 1.00 27.19 O
ATOM 943 CB TRP A 123 5.505 52.060 -10.332 1.00 25.82 C
ATOM 944 CG TRP A 123 4.274 51.211 -10.278 1.00 24.28 C
ATOM 945 CD1 TRP A 123 4.130 50.018 -9.652 1.00 24.92 C
ATOM 946 CD2 TRP A 123 3.081 51.472 -10.894 1.00 22.47 C
ATOM 947 NE1 TRP A 123 2.921 49.495 -9.930 1.00 20.45 N
ATOM 948 CE2 TRP A 123 2.238 50.440 -10.634 1.00 22.41 C
ATOM 949 CE3 TRP A 123 2.612 52.525 -11.628 1.00 28.03 C
ATOM 950 CZ2 TRP A 123 0.967 50.403 -11.130 1.00 24.19 C
ATOM 951 CZ3 TRP A 123 1.330 52.510 -12.121 1.00 26.14 C
ATOM 952 CH2 TRP A 123 0.539 51.453 -11.873 1.00 25.58 C
ATOM 953 N ILE A 124 8.510 52.543 -11.853 1.00 23.18 N
ATOM 954 CA ILE A 124 9.536 53.558 -12.118 1.00 26.01 C
ATOM 955 C ILE A 124 10.282 53.221 -13.388 1.00 26.65 C
ATOM 956 O ILE A 124 11.159 53.915 -13.825 1.00 28.92 O
ATOM 957 CB ILE A 124 10.489 53.754 -10.936 1.00 26.23 C
ATOM 958 CG1 ILE A 124 11.219 52.478 -10.642 1.00 27.67 C
ATOM 959 CG2 ILE A 124 9.696 54.313 -9.694 1.00 21.85 C
ATOM 960 CD1 ILE A 124 12.291 52.651 -9.597 1.00 36.54 C
ATOM 961 N ARG A 125 9.903 52.181 -14.035 1.00 28.62 N
ATOM 962 CA ARG A 125 10.596 51.871 -15.253 1.00 33.67 C
ATOM 963 C ARG A 125 10.457 52.979 -16.298 1.00 33.52 C
ATOM 964 O ARG A 125 9.449 53.623 -16.461 1.00 34.04 O
ATOM 965 CB ARG A 125 10.303 50.498 -15.825 1.00 37.85 C
ATOM 966 CG ARG A 125 8.742 50.387 -16.293 1.00 49.09 C
ATOM 967 CD ARG A 125 8.541 50.937 -17.709 1.00 59.10 C
ATOM 968 NE ARG A 125 7.156 50.813 -18.308 1.00 62.43 N
ATOM 969 CZ ARG A 125 5.981 51.127 -17.727 1.00 65.63 C
ATOM 970 NH1 ARG A 125 5.878 51.335 -16.442 1.00 64.43 N
ATOM 971 NH2 ARG A 125 4.908 51.248 -18.463 1.00 68.27 N
ATOM 972 N GLY A 126 11.599 53.221 -16.939 1.00 35.01 N
ATOM 973 CA GLY A 126 11.710 54.221 -17.980 1.00 32.63 C
ATOM 974 C GLY A 126 11.916 55.608 -17.492 1.00 32.63 C
ATOM 975 O GLY A 126 12.040 56.417 -18.326 1.00 36.01 O
ATOM 976 N CYS A 127 11.814 55.875 -16.197 1.00 30.70 N
ATOM 977 CA CYS A 127 12.038 57.226 -15.688 1.00 30.80 C
ATOM 978 C CYS A 127 13.486 57.607 -15.478 1.00 30.52 C
ATOM 979 O CYS A 127 14.375 56.783 -15.131 1.00 32.32 O
ATOM 980 CB CYS A 127 11.282 57.427 -14.384 1.00 31.21 C
ATOM 981 SG CYS A 127 9.591 56.850 -14.390 1.00 28.85 S
ATOM 982 N ARG A 128 13.680 58.901 -15.658 1.00 30.75 N
ATOM 983 CA ARG A 128 15.004 59.426 -15.457 1.00 35.81 C
ATOM 984 C ARG A 128 15.111 59.921 -14.053 1.00 34.91 C
ATOM 985 O ARG A 128 14.615 61.000 -13.799 1.00 40.75 O
ATOM 986 CB ARG A 128 15.346 60.531 -16.476 1.00 36.95 C
ATOM 987 CG ARG A 128 16.762 61.126 -16.402 1.00 41.69 C
ATOM 988 CD ARG A 128 17.170 61.980 -17.636 1.00 43.60 C
ATOM 989 NE ARG A 128 16.013 62.764 -18.063 1.00 48.87 N
ATOM 990 CZ ARG A 128 15.573 62.846 -19.319 1.00 56.45 C
ATOM 991 NH1 ARG A 128 16.160 62.130 -20.304 1.00 56.77 N
ATOM 992 NH2 ARG A 128 14.488 63.587 -19.595 1.00 57.42 N
ATOM 993 N LEU A 129 15.682 59.170 -13.133 1.00 38.72 N
ATOM 994 CA LEU A 129 15.608 59.567 -11.718 1.00 43.50 C
ATOM 995 C LEU A 129 16.857 60.307 -11.083 1.00 44.86 C
ATOM 996 O LEU A 129 16.691 61.551 -10.895 1.00 44.52 O
ATOM 997 CB LEU A 129 15.215 58.387 -10.837 1.00 42.04 C
ATOM 998 CG LEU A 129 13.755 58.073 -10.675 1.00 48.00 C
ATOM 999 CD1 LEU A 129 12.831 59.351 -10.764 1.00 42.63 C
ATOM 1000 CD2 LEU A 129 13.334 57.060 -11.657 1.00 51.00 C
ATOM 1001 OXT LEU A 129 17.780 59.548 -10.710 1.00 46.45 O
TER 1002 LEU A 129
HETATM 1003 O HOH A 130 -11.786 67.435 13.912 1.00 23.10 O
HETATM 1004 O HOH A 131 -7.924 47.912 -2.103 1.00 15.83 O
HETATM 1005 O HOH A 132 -9.104 56.364 -0.001 1.00 23.51 O
HETATM 1006 O HOH A 133 -7.755 50.310 -4.632 1.00 25.05 O
HETATM 1007 O HOH A 134 -3.932 57.164 6.224 1.00 19.13 O
HETATM 1008 O HOH A 135 -1.823 62.812 1.011 1.00 21.38 O
HETATM 1009 O HOH A 136 15.139 50.330 0.562 1.00 34.30 O
HETATM 1010 O HOH A 137 -11.889 65.763 -3.935 1.00 22.48 O
HETATM 1011 O HOH A 138 11.445 60.286 -17.337 1.00 28.38 O
HETATM 1012 O HOH A 139 -13.970 64.088 7.653 1.00 20.14 O
HETATM 1013 O HOH A 140 3.191 70.777 0.624 1.00 26.49 O
HETATM 1014 O HOH A 141 11.138 50.136 -7.259 1.00 22.97 O
HETATM 1015 O HOH A 142 -4.177 46.101 -8.856 1.00 31.73 O
HETATM 1016 O HOH A 143 11.484 47.785 -1.085 1.00 21.75 O
HETATM 1017 O HOH A 144 -0.863 43.049 -3.837 1.00 22.93 O
HETATM 1018 O HOH A 145 -2.721 68.642 -13.716 1.00 24.57 O
HETATM 1019 O HOH A 146 0.802 72.390 1.528 1.00 26.85 O
HETATM 1020 O HOH A 147 -12.328 53.831 12.682 1.00 30.97 O
HETATM 1021 O HOH A 148 1.008 67.945 0.116 1.00 23.42 O
HETATM 1022 O HOH A 149 3.008 46.851 -9.325 1.00 34.39 O
HETATM 1023 O HOH A 150 5.883 61.882 -16.153 1.00 26.74 O
HETATM 1024 O HOH A 151 6.804 50.544 10.353 1.00 28.13 O
HETATM 1025 O HOH A 152 7.063 43.580 -3.884 1.00 31.87 O
HETATM 1026 O HOH A 153 9.186 45.655 -3.210 1.00 23.47 O
HETATM 1027 O HOH A 154 -16.211 60.803 -0.765 1.00 26.96 O
HETATM 1028 O HOH A 155 -8.373 61.099 -7.976 1.00 22.20 O
HETATM 1029 O HOH A 156 -5.439 43.703 3.348 1.00 32.27 O
HETATM 1030 O HOH A 157 -1.480 65.414 -2.130 1.00 28.79 O
HETATM 1031 O HOH A 158 -5.651 52.916 3.511 1.00 20.56 O
HETATM 1032 O HOH A 159 11.546 46.916 -5.845 1.00 34.44 O
HETATM 1033 O HOH A 160 -14.856 71.584 14.476 1.00 32.21 O
HETATM 1034 O HOH A 161 2.022 51.879 9.587 1.00 27.75 O
HETATM 1035 O HOH A 162 0.939 58.508 -15.623 1.00 32.30 O
HETATM 1036 O HOH A 163 -19.188 68.738 6.582 1.00 23.13 O
HETATM 1037 O HOH A 164 -4.639 74.462 3.037 1.00 31.85 O
HETATM 1038 O HOH A 165 9.848 44.540 -7.284 1.00 35.91 O
HETATM 1039 O HOH A 166 3.016 67.551 6.903 1.00 39.17 O
HETATM 1040 O HOH A 167 8.423 63.762 8.707 1.00 33.21 O
HETATM 1041 O HOH A 168 5.651 69.478 6.051 1.00 41.06 O
HETATM 1042 O HOH A 169 -4.087 71.358 -5.535 1.00 32.82 O
HETATM 1043 O HOH A 170 -15.614 60.739 -3.903 1.00 39.61 O
HETATM 1044 O HOH A 171 -15.352 63.468 0.070 1.00 64.66 O
HETATM 1045 O HOH A 172 -14.990 53.476 4.482 1.00 32.77 O
HETATM 1046 O HOH A 173 4.954 67.925 12.482 1.00 39.61 O
HETATM 1047 O HOH A 174 9.812 46.082 -14.655 1.00 33.73 O
HETATM 1048 O HOH A 175 -3.737 71.810 -8.676 1.00 28.33 O
HETATM 1049 O HOH A 176 2.374 60.140 -18.105 1.00 33.71 O
HETATM 1050 O HOH A 177 0.672 55.305 -15.134 1.00 32.54 O
CONECT 48 981
CONECT 238 889
CONECT 513 630
CONECT 601 724
CONECT 630 513
CONECT 724 601
CONECT 889 238
CONECT 981 48
MASTER 349 0 0 8 3 0 0 6 1049 1 8 10
END
pyausaxs/tests/files/6LYZ.cif 0000664 0000000 0000000 00000531302 15127143116 0016433 0 ustar 00root root 0000000 0000000 data_6LYZ
#
_entry.id 6LYZ
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.397
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
_database_2.pdbx_database_accession
_database_2.pdbx_DOI
PDB 6LYZ pdb_00006lyz 10.2210/pdb6lyz/pdb
WWPDB D_1000179841 ? ?
#
loop_
_pdbx_audit_revision_history.ordinal
_pdbx_audit_revision_history.data_content_type
_pdbx_audit_revision_history.major_revision
_pdbx_audit_revision_history.minor_revision
_pdbx_audit_revision_history.revision_date
1 'Structure model' 1 0 1977-04-12
2 'Structure model' 1 1 2008-03-25
3 'Structure model' 1 2 2011-07-13
4 'Structure model' 1 3 2017-11-29
5 'Structure model' 1 4 2024-10-30
#
_pdbx_audit_revision_details.ordinal 1
_pdbx_audit_revision_details.revision_ordinal 1
_pdbx_audit_revision_details.data_content_type 'Structure model'
_pdbx_audit_revision_details.provider repository
_pdbx_audit_revision_details.type 'Initial release'
_pdbx_audit_revision_details.description ?
_pdbx_audit_revision_details.details ?
#
loop_
_pdbx_audit_revision_group.ordinal
_pdbx_audit_revision_group.revision_ordinal
_pdbx_audit_revision_group.data_content_type
_pdbx_audit_revision_group.group
1 2 'Structure model' 'Version format compliance'
2 3 'Structure model' 'Version format compliance'
3 4 'Structure model' 'Derived calculations'
4 4 'Structure model' Other
5 5 'Structure model' 'Data collection'
6 5 'Structure model' 'Database references'
7 5 'Structure model' 'Structure summary'
#
loop_
_pdbx_audit_revision_category.ordinal
_pdbx_audit_revision_category.revision_ordinal
_pdbx_audit_revision_category.data_content_type
_pdbx_audit_revision_category.category
1 4 'Structure model' pdbx_database_status
2 4 'Structure model' struct_conf
3 4 'Structure model' struct_conf_type
4 5 'Structure model' chem_comp_atom
5 5 'Structure model' chem_comp_bond
6 5 'Structure model' database_2
7 5 'Structure model' pdbx_entry_details
8 5 'Structure model' pdbx_modification_feature
#
loop_
_pdbx_audit_revision_item.ordinal
_pdbx_audit_revision_item.revision_ordinal
_pdbx_audit_revision_item.data_content_type
_pdbx_audit_revision_item.item
1 4 'Structure model' '_pdbx_database_status.process_site'
2 5 'Structure model' '_database_2.pdbx_DOI'
3 5 'Structure model' '_database_2.pdbx_database_accession'
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 6LYZ
_pdbx_database_status.recvd_initial_deposition_date 1975-02-01
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site BNL
_pdbx_database_status.SG_entry .
_pdbx_database_status.status_code_sf ?
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
_pdbx_database_status.status_code_nmr_data ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Diamond, R.' 1
'Phillips, D.C.' 2
'Blake, C.C.F.' 3
'North, A.C.T.' 4
#
loop_
_citation.id
_citation.title
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.page_last
_citation.year
_citation.journal_id_ASTM
_citation.country
_citation.journal_id_ISSN
_citation.journal_id_CSD
_citation.book_publisher
_citation.pdbx_database_id_PubMed
_citation.pdbx_database_id_DOI
primary 'Real-space refinement of the structure of hen egg-white lysozyme.'
J.Mol.Biol. 82 371 391 1974 JMOBAK UK 0022-2836 0070 ? 4856347
'10.1016/0022-2836(74)90598-1'
1 'Crystallographic Studies of Lysozyme and its Interactions with Inhibitors and Substrates'
Lysozyme ? 9 ? 1974 ? ? 0-12-528950-2 0977 'Academic Press,New York' ?
?
2 'Vertebrate Lysozymes'
'The Enzymes,Third Edition' 7 665 ? 1972 ? ? 0-12-122711-1 0436 'Academic Press,New York' ?
?
3 'An X-Ray Study of the Structure and Binding Properties of Iodine-Inactivated Lysozyme'
J.Mol.Biol. 97 643 ? 1975 JMOBAK UK 0022-2836 0070 ? ? ?
4 'Energy Refinement of Hen Egg-White Lysozyme'
J.Mol.Biol. 82 393 ? 1974 JMOBAK UK 0022-2836 0070 ? ? ?
5 'On the Conformation of the Hen Egg-White Lysozyme Molecule'
Proc.R.Soc.London,Ser.B 167 365 ? 1967 PRLBA4 UK 0080-4649 0338 ? ? ?
6 'Crystallographic Studies of the Activity of Hen Egg-White Lysozyme'
Proc.R.Soc.London,Ser.B 167 378 ? 1967 PRLBA4 UK 0080-4649 0338 ? ? ?
7 'The Three-Dimensional Structure of an Enzyme Molecule'
Sci.Am. 215 78 ? 1966 SCAMAC US 0036-8733 0420 ? ? ?
8 'Structure of Hen Egg-White Lysozyme, a Three-Dimensional Fourier Synthesis at 2 Angstroms Resolution' Nature
206 757 ? 1965 NATUAS UK 0028-0836 0006 ? ? ?
9 'Structure of Some Crystalline Lysozyme-Inhibitor Complexes Determined by X-Ray Analysis at 6 Angstroms Resolution' Nature
206 761 ? 1965 NATUAS UK 0028-0836 0006 ? ? ?
10 ?
'Atlas of Macromolecular Structure on Microfiche' ? 492 ? 1976 ? ? 0-917934-01-6 0434
'Tracor Jitco Inc.,Rockville,Md.' ? ?
11 ?
'Atlas of Protein Sequence and Structure (Data Section)' 5 138 ? 1972 ? ? 0-912466-02-2 0435
'National Biomedical Research Foundation, Silver Spring,Md.' ? ?
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
_citation_author.identifier_ORCID
primary 'Diamond, R.' 1 ?
1 'Phillips, D.C.' 2 ?
2 'Imoto, T.' 3 ?
2 'Johnson, L.N.' 4 ?
2 'North, A.C.T.' 5 ?
2 'Phillips, D.C.' 6 ?
2 'Rupley, J.A.' 7 ?
3 'Beddell, C.R.' 8 ?
3 'Blake, C.C.F.' 9 ?
3 'Oatley, S.J.' 10 ?
4 'Levitt, M.' 11 ?
5 'Blake, C.C.F.' 12 ?
5 'Mair, G.A.' 13 ?
5 'North, A.C.T.' 14 ?
5 'Phillips, D.C.' 15 ?
5 'Sarma, V.R.' 16 ?
6 'Blake, C.C.F.' 17 ?
6 'Johnson, L.N.' 18 ?
6 'Mair, G.A.' 19 ?
6 'North, A.C.T.' 20 ?
6 'Phillips, D.C.' 21 ?
6 'Sarma, V.R.' 22 ?
7 'Phillips, D.C.' 23 ?
8 'Blake, C.C.F.' 24 ?
8 'Koenig, D.F.' 25 ?
8 'Mair, G.A.' 26 ?
8 'North, A.C.T.' 27 ?
8 'Phillips, D.C.' 28 ?
8 'Sarma, V.R.' 29 ?
9 'Johnson, L.N.' 30 ?
9 'Phillips, D.C.' 31 ?
#
loop_
_citation_editor.citation_id
_citation_editor.name
_citation_editor.ordinal
1 'Osserman, E.F.' 1
1 'Canfield, R.F.' 2
1 'Beychok, S.' 3
2 'Boyer, P.' 4
10 'Feldmann, R.J.' 5
11 'Dayhoff, M.O.' 6
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer man 'HEN EGG WHITE LYSOZYME' 14331.160 1 3.2.1.17 ? ? ?
2 water nat water 18.015 101 ? ? ? ?
#
_entity_poly.entity_id 1
_entity_poly.type 'polypeptide(L)'
_entity_poly.nstd_linkage no
_entity_poly.nstd_monomer no
_entity_poly.pdbx_seq_one_letter_code
;KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPC
SALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
;
_entity_poly.pdbx_seq_one_letter_code_can
;KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPC
SALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
;
_entity_poly.pdbx_strand_id A
_entity_poly.pdbx_target_identifier ?
#
_pdbx_entity_nonpoly.entity_id 2
_pdbx_entity_nonpoly.name water
_pdbx_entity_nonpoly.comp_id HOH
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 LYS n
1 2 VAL n
1 3 PHE n
1 4 GLY n
1 5 ARG n
1 6 CYS n
1 7 GLU n
1 8 LEU n
1 9 ALA n
1 10 ALA n
1 11 ALA n
1 12 MET n
1 13 LYS n
1 14 ARG n
1 15 HIS n
1 16 GLY n
1 17 LEU n
1 18 ASP n
1 19 ASN n
1 20 TYR n
1 21 ARG n
1 22 GLY n
1 23 TYR n
1 24 SER n
1 25 LEU n
1 26 GLY n
1 27 ASN n
1 28 TRP n
1 29 VAL n
1 30 CYS n
1 31 ALA n
1 32 ALA n
1 33 LYS n
1 34 PHE n
1 35 GLU n
1 36 SER n
1 37 ASN n
1 38 PHE n
1 39 ASN n
1 40 THR n
1 41 GLN n
1 42 ALA n
1 43 THR n
1 44 ASN n
1 45 ARG n
1 46 ASN n
1 47 THR n
1 48 ASP n
1 49 GLY n
1 50 SER n
1 51 THR n
1 52 ASP n
1 53 TYR n
1 54 GLY n
1 55 ILE n
1 56 LEU n
1 57 GLN n
1 58 ILE n
1 59 ASN n
1 60 SER n
1 61 ARG n
1 62 TRP n
1 63 TRP n
1 64 CYS n
1 65 ASN n
1 66 ASP n
1 67 GLY n
1 68 ARG n
1 69 THR n
1 70 PRO n
1 71 GLY n
1 72 SER n
1 73 ARG n
1 74 ASN n
1 75 LEU n
1 76 CYS n
1 77 ASN n
1 78 ILE n
1 79 PRO n
1 80 CYS n
1 81 SER n
1 82 ALA n
1 83 LEU n
1 84 LEU n
1 85 SER n
1 86 SER n
1 87 ASP n
1 88 ILE n
1 89 THR n
1 90 ALA n
1 91 SER n
1 92 VAL n
1 93 ASN n
1 94 CYS n
1 95 ALA n
1 96 LYS n
1 97 LYS n
1 98 ILE n
1 99 VAL n
1 100 SER n
1 101 ASP n
1 102 GLY n
1 103 ASN n
1 104 GLY n
1 105 MET n
1 106 ASN n
1 107 ALA n
1 108 TRP n
1 109 VAL n
1 110 ALA n
1 111 TRP n
1 112 ARG n
1 113 ASN n
1 114 ARG n
1 115 CYS n
1 116 LYS n
1 117 GLY n
1 118 THR n
1 119 ASP n
1 120 VAL n
1 121 GLN n
1 122 ALA n
1 123 TRP n
1 124 ILE n
1 125 ARG n
1 126 GLY n
1 127 CYS n
1 128 ARG n
1 129 LEU n
#
_entity_src_gen.entity_id 1
_entity_src_gen.pdbx_src_id 1
_entity_src_gen.pdbx_alt_source_flag sample
_entity_src_gen.pdbx_seq_type ?
_entity_src_gen.pdbx_beg_seq_num ?
_entity_src_gen.pdbx_end_seq_num ?
_entity_src_gen.gene_src_common_name ?
_entity_src_gen.gene_src_genus ?
_entity_src_gen.pdbx_gene_src_gene ?
_entity_src_gen.gene_src_species ?
_entity_src_gen.gene_src_strain ?
_entity_src_gen.gene_src_tissue ?
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'Gallus gallus'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id ?
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name ?
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ?
_entity_src_gen.host_org_genus ?
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain ?
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type ?
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.host_org_details ?
_entity_src_gen.expression_system_id ?
_entity_src_gen.plasmid_name ?
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103
CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
HOH non-polymer . WATER ? 'H2 O' 18.015
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
#
loop_
_pdbx_poly_seq_scheme.asym_id
_pdbx_poly_seq_scheme.entity_id
_pdbx_poly_seq_scheme.seq_id
_pdbx_poly_seq_scheme.mon_id
_pdbx_poly_seq_scheme.ndb_seq_num
_pdbx_poly_seq_scheme.pdb_seq_num
_pdbx_poly_seq_scheme.auth_seq_num
_pdbx_poly_seq_scheme.pdb_mon_id
_pdbx_poly_seq_scheme.auth_mon_id
_pdbx_poly_seq_scheme.pdb_strand_id
_pdbx_poly_seq_scheme.pdb_ins_code
_pdbx_poly_seq_scheme.hetero
A 1 1 LYS 1 1 1 LYS LYS A . n
A 1 2 VAL 2 2 2 VAL VAL A . n
A 1 3 PHE 3 3 3 PHE PHE A . n
A 1 4 GLY 4 4 4 GLY GLY A . n
A 1 5 ARG 5 5 5 ARG ARG A . n
A 1 6 CYS 6 6 6 CYS CYS A . n
A 1 7 GLU 7 7 7 GLU GLU A . n
A 1 8 LEU 8 8 8 LEU LEU A . n
A 1 9 ALA 9 9 9 ALA ALA A . n
A 1 10 ALA 10 10 10 ALA ALA A . n
A 1 11 ALA 11 11 11 ALA ALA A . n
A 1 12 MET 12 12 12 MET MET A . n
A 1 13 LYS 13 13 13 LYS LYS A . n
A 1 14 ARG 14 14 14 ARG ARG A . n
A 1 15 HIS 15 15 15 HIS HIS A . n
A 1 16 GLY 16 16 16 GLY GLY A . n
A 1 17 LEU 17 17 17 LEU LEU A . n
A 1 18 ASP 18 18 18 ASP ASP A . n
A 1 19 ASN 19 19 19 ASN ASN A . n
A 1 20 TYR 20 20 20 TYR TYR A . n
A 1 21 ARG 21 21 21 ARG ARG A . n
A 1 22 GLY 22 22 22 GLY GLY A . n
A 1 23 TYR 23 23 23 TYR TYR A . n
A 1 24 SER 24 24 24 SER SER A . n
A 1 25 LEU 25 25 25 LEU LEU A . n
A 1 26 GLY 26 26 26 GLY GLY A . n
A 1 27 ASN 27 27 27 ASN ASN A . n
A 1 28 TRP 28 28 28 TRP TRP A . n
A 1 29 VAL 29 29 29 VAL VAL A . n
A 1 30 CYS 30 30 30 CYS CYS A . n
A 1 31 ALA 31 31 31 ALA ALA A . n
A 1 32 ALA 32 32 32 ALA ALA A . n
A 1 33 LYS 33 33 33 LYS LYS A . n
A 1 34 PHE 34 34 34 PHE PHE A . n
A 1 35 GLU 35 35 35 GLU GLU A . n
A 1 36 SER 36 36 36 SER SER A . n
A 1 37 ASN 37 37 37 ASN ASN A . n
A 1 38 PHE 38 38 38 PHE PHE A . n
A 1 39 ASN 39 39 39 ASN ASN A . n
A 1 40 THR 40 40 40 THR THR A . n
A 1 41 GLN 41 41 41 GLN GLN A . n
A 1 42 ALA 42 42 42 ALA ALA A . n
A 1 43 THR 43 43 43 THR THR A . n
A 1 44 ASN 44 44 44 ASN ASN A . n
A 1 45 ARG 45 45 45 ARG ARG A . n
A 1 46 ASN 46 46 46 ASN ASN A . n
A 1 47 THR 47 47 47 THR THR A . n
A 1 48 ASP 48 48 48 ASP ASP A . n
A 1 49 GLY 49 49 49 GLY GLY A . n
A 1 50 SER 50 50 50 SER SER A . n
A 1 51 THR 51 51 51 THR THR A . n
A 1 52 ASP 52 52 52 ASP ASP A . n
A 1 53 TYR 53 53 53 TYR TYR A . n
A 1 54 GLY 54 54 54 GLY GLY A . n
A 1 55 ILE 55 55 55 ILE ILE A . n
A 1 56 LEU 56 56 56 LEU LEU A . n
A 1 57 GLN 57 57 57 GLN GLN A . n
A 1 58 ILE 58 58 58 ILE ILE A . n
A 1 59 ASN 59 59 59 ASN ASN A . n
A 1 60 SER 60 60 60 SER SER A . n
A 1 61 ARG 61 61 61 ARG ARG A . n
A 1 62 TRP 62 62 62 TRP TRP A . n
A 1 63 TRP 63 63 63 TRP TRP A . n
A 1 64 CYS 64 64 64 CYS CYS A . n
A 1 65 ASN 65 65 65 ASN ASN A . n
A 1 66 ASP 66 66 66 ASP ASP A . n
A 1 67 GLY 67 67 67 GLY GLY A . n
A 1 68 ARG 68 68 68 ARG ARG A . n
A 1 69 THR 69 69 69 THR THR A . n
A 1 70 PRO 70 70 70 PRO PRO A . n
A 1 71 GLY 71 71 71 GLY GLY A . n
A 1 72 SER 72 72 72 SER SER A . n
A 1 73 ARG 73 73 73 ARG ARG A . n
A 1 74 ASN 74 74 74 ASN ASN A . n
A 1 75 LEU 75 75 75 LEU LEU A . n
A 1 76 CYS 76 76 76 CYS CYS A . n
A 1 77 ASN 77 77 77 ASN ASN A . n
A 1 78 ILE 78 78 78 ILE ILE A . n
A 1 79 PRO 79 79 79 PRO PRO A . n
A 1 80 CYS 80 80 80 CYS CYS A . n
A 1 81 SER 81 81 81 SER SER A . n
A 1 82 ALA 82 82 82 ALA ALA A . n
A 1 83 LEU 83 83 83 LEU LEU A . n
A 1 84 LEU 84 84 84 LEU LEU A . n
A 1 85 SER 85 85 85 SER SER A . n
A 1 86 SER 86 86 86 SER SER A . n
A 1 87 ASP 87 87 87 ASP ASP A . n
A 1 88 ILE 88 88 88 ILE ILE A . n
A 1 89 THR 89 89 89 THR THR A . n
A 1 90 ALA 90 90 90 ALA ALA A . n
A 1 91 SER 91 91 91 SER SER A . n
A 1 92 VAL 92 92 92 VAL VAL A . n
A 1 93 ASN 93 93 93 ASN ASN A . n
A 1 94 CYS 94 94 94 CYS CYS A . n
A 1 95 ALA 95 95 95 ALA ALA A . n
A 1 96 LYS 96 96 96 LYS LYS A . n
A 1 97 LYS 97 97 97 LYS LYS A . n
A 1 98 ILE 98 98 98 ILE ILE A . n
A 1 99 VAL 99 99 99 VAL VAL A . n
A 1 100 SER 100 100 100 SER SER A . n
A 1 101 ASP 101 101 101 ASP ASP A . n
A 1 102 GLY 102 102 102 GLY GLY A . n
A 1 103 ASN 103 103 103 ASN ASN A . n
A 1 104 GLY 104 104 104 GLY GLY A . n
A 1 105 MET 105 105 105 MET MET A . n
A 1 106 ASN 106 106 106 ASN ASN A . n
A 1 107 ALA 107 107 107 ALA ALA A . n
A 1 108 TRP 108 108 108 TRP TRP A . n
A 1 109 VAL 109 109 109 VAL VAL A . n
A 1 110 ALA 110 110 110 ALA ALA A . n
A 1 111 TRP 111 111 111 TRP TRP A . n
A 1 112 ARG 112 112 112 ARG ARG A . n
A 1 113 ASN 113 113 113 ASN ASN A . n
A 1 114 ARG 114 114 114 ARG ARG A . n
A 1 115 CYS 115 115 115 CYS CYS A . n
A 1 116 LYS 116 116 116 LYS LYS A . n
A 1 117 GLY 117 117 117 GLY GLY A . n
A 1 118 THR 118 118 118 THR THR A . n
A 1 119 ASP 119 119 119 ASP ASP A . n
A 1 120 VAL 120 120 120 VAL VAL A . n
A 1 121 GLN 121 121 121 GLN GLN A . n
A 1 122 ALA 122 122 122 ALA ALA A . n
A 1 123 TRP 123 123 123 TRP TRP A . n
A 1 124 ILE 124 124 124 ILE ILE A . n
A 1 125 ARG 125 125 125 ARG ARG A . n
A 1 126 GLY 126 126 126 GLY GLY A . n
A 1 127 CYS 127 127 127 CYS CYS A . n
A 1 128 ARG 128 128 128 ARG ARG A . n
A 1 129 LEU 129 129 129 LEU LEU A . n
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.pdb_mon_id
_pdbx_nonpoly_scheme.auth_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
B 2 HOH 1 130 1 HOH HOH A .
B 2 HOH 2 131 2 HOH HOH A .
B 2 HOH 3 132 3 HOH HOH A .
B 2 HOH 4 133 4 HOH HOH A .
B 2 HOH 5 134 5 HOH HOH A .
B 2 HOH 6 135 6 HOH HOH A .
B 2 HOH 7 136 7 HOH HOH A .
B 2 HOH 8 137 8 HOH HOH A .
B 2 HOH 9 138 8 HOH HOH A A
B 2 HOH 10 139 9 HOH HOH A .
B 2 HOH 11 140 10 HOH HOH A .
B 2 HOH 12 141 11 HOH HOH A .
B 2 HOH 13 142 12 HOH HOH A .
B 2 HOH 14 143 13 HOH HOH A .
B 2 HOH 15 144 14 HOH HOH A .
B 2 HOH 16 145 15 HOH HOH A .
B 2 HOH 17 146 16 HOH HOH A .
B 2 HOH 18 147 17 HOH HOH A .
B 2 HOH 19 148 18 HOH HOH A .
B 2 HOH 20 149 19 HOH HOH A .
B 2 HOH 21 150 20 HOH HOH A .
B 2 HOH 22 151 21 HOH HOH A .
B 2 HOH 23 152 22 HOH HOH A .
B 2 HOH 24 153 23 HOH HOH A .
B 2 HOH 25 154 24 HOH HOH A .
B 2 HOH 26 155 24 HOH HOH A A
B 2 HOH 27 156 25 HOH HOH A .
B 2 HOH 28 157 26 HOH HOH A .
B 2 HOH 29 158 27 HOH HOH A .
B 2 HOH 30 159 28 HOH HOH A .
B 2 HOH 31 160 29 HOH HOH A .
B 2 HOH 32 161 30 HOH HOH A .
B 2 HOH 33 162 31 HOH HOH A .
B 2 HOH 34 163 32 HOH HOH A .
B 2 HOH 35 164 33 HOH HOH A .
B 2 HOH 36 165 34 HOH HOH A .
B 2 HOH 37 166 35 HOH HOH A .
B 2 HOH 38 167 36 HOH HOH A .
B 2 HOH 39 168 37 HOH HOH A .
B 2 HOH 40 169 38 HOH HOH A .
B 2 HOH 41 170 39 HOH HOH A .
B 2 HOH 42 171 40 HOH HOH A .
B 2 HOH 43 172 41 HOH HOH A .
B 2 HOH 44 173 43 HOH HOH A .
B 2 HOH 45 174 44 HOH HOH A .
B 2 HOH 46 175 45 HOH HOH A .
B 2 HOH 47 176 46 HOH HOH A .
B 2 HOH 48 177 47 HOH HOH A .
B 2 HOH 49 178 48 HOH HOH A .
B 2 HOH 50 179 49 HOH HOH A .
B 2 HOH 51 180 50 HOH HOH A .
B 2 HOH 52 181 51 HOH HOH A .
B 2 HOH 53 182 52 HOH HOH A .
B 2 HOH 54 183 53 HOH HOH A .
B 2 HOH 55 184 55 HOH HOH A .
B 2 HOH 56 185 56 HOH HOH A .
B 2 HOH 57 186 57 HOH HOH A .
B 2 HOH 58 187 57 HOH HOH A A
B 2 HOH 59 188 58 HOH HOH A .
B 2 HOH 60 189 59 HOH HOH A .
B 2 HOH 61 190 60 HOH HOH A .
B 2 HOH 62 191 61 HOH HOH A .
B 2 HOH 63 192 62 HOH HOH A .
B 2 HOH 64 193 63 HOH HOH A .
B 2 HOH 65 194 64 HOH HOH A .
B 2 HOH 66 195 65 HOH HOH A .
B 2 HOH 67 196 66 HOH HOH A .
B 2 HOH 68 197 67 HOH HOH A .
B 2 HOH 69 198 67 HOH HOH A A
B 2 HOH 70 199 68 HOH HOH A .
B 2 HOH 71 200 69 HOH HOH A .
B 2 HOH 72 201 70 HOH HOH A .
B 2 HOH 73 202 71 HOH HOH A .
B 2 HOH 74 203 72 HOH HOH A .
B 2 HOH 75 204 73 HOH HOH A .
B 2 HOH 76 205 75 HOH HOH A .
B 2 HOH 77 206 76 HOH HOH A .
B 2 HOH 78 207 77 HOH HOH A .
B 2 HOH 79 208 78 HOH HOH A .
B 2 HOH 80 209 79 HOH HOH A .
B 2 HOH 81 210 80 HOH HOH A .
B 2 HOH 82 211 81 HOH HOH A .
B 2 HOH 83 212 82 HOH HOH A .
B 2 HOH 84 213 83 HOH HOH A .
B 2 HOH 85 214 84 HOH HOH A .
B 2 HOH 86 215 86 HOH HOH A .
B 2 HOH 87 216 88 HOH HOH A .
B 2 HOH 88 217 89 HOH HOH A .
B 2 HOH 89 218 91 HOH HOH A .
B 2 HOH 90 219 93 HOH HOH A .
B 2 HOH 91 220 94 HOH HOH A .
B 2 HOH 92 221 95 HOH HOH A .
B 2 HOH 93 222 96 HOH HOH A .
B 2 HOH 94 223 97 HOH HOH A .
B 2 HOH 95 224 98 HOH HOH A .
B 2 HOH 96 225 99 HOH HOH A .
B 2 HOH 97 226 100 HOH HOH A .
B 2 HOH 98 227 101 HOH HOH A .
B 2 HOH 99 228 102 HOH HOH A .
B 2 HOH 100 229 103 HOH HOH A .
B 2 HOH 101 230 104 HOH HOH A .
#
_cell.entry_id 6LYZ
_cell.length_a 79.100
_cell.length_b 79.100
_cell.length_c 37.900
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 90.00
_cell.Z_PDB 8
_cell.pdbx_unique_axis ?
_cell.length_a_esd ?
_cell.length_b_esd ?
_cell.length_c_esd ?
_cell.angle_alpha_esd ?
_cell.angle_beta_esd ?
_cell.angle_gamma_esd ?
#
_symmetry.entry_id 6LYZ
_symmetry.space_group_name_H-M 'P 43 21 2'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 96
_symmetry.space_group_name_Hall ?
#
_exptl.entry_id 6LYZ
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number ?
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 2.07
_exptl_crystal.density_percent_sol 40.52
_exptl_crystal.description ?
_exptl_crystal.F_000 ?
_exptl_crystal.preparation ?
#
_diffrn.id 1
_diffrn.ambient_temp ?
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.monochromator ?
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH'
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength .
_diffrn_radiation_wavelength.wt 1.0
#
_refine.entry_id 6LYZ
_refine.ls_number_reflns_obs ?
_refine.ls_number_reflns_all ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F ?
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low ?
_refine.ls_d_res_high 2.0
_refine.ls_percent_reflns_obs ?
_refine.ls_R_factor_obs ?
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work ?
_refine.ls_R_factor_R_free ?
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free ?
_refine.ls_number_reflns_R_free ?
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.B_iso_mean ?
_refine.aniso_B[1][1] ?
_refine.aniso_B[2][2] ?
_refine.aniso_B[3][3] ?
_refine.aniso_B[1][2] ?
_refine.aniso_B[1][3] ?
_refine.aniso_B[2][3] ?
_refine.solvent_model_details ?
_refine.solvent_model_param_ksol ?
_refine.solvent_model_param_bsol ?
_refine.pdbx_ls_cross_valid_method ?
_refine.details
;THE TEMPERATURE FACTOR FIELDS OF THIS ENTRY CONTAIN ELECTRON COUNTS INSTEAD, IN THE FORM THEY WERE DEPOSITED.
THE WATER MOLECULES WERE REFINED AGAINST A DIFFERENCE-
ELECTRON-DENSITY MAP OBTAINED USING THE COORDINATE SET
DESIGNATED RS4 IN THE PAPER CITED IN THE JRNL RECORDS
ABOVE.
;
_refine.pdbx_starting_model ?
_refine.pdbx_method_to_determine_struct ?
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details ?
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.overall_SU_ML ?
_refine.overall_SU_B ?
_refine.ls_redundancy_reflns_obs ?
_refine.pdbx_overall_phase_error ?
_refine.B_iso_min ?
_refine.B_iso_max ?
_refine.correlation_coeff_Fo_to_Fc ?
_refine.correlation_coeff_Fo_to_Fc_free ?
_refine.pdbx_solvent_vdw_probe_radii ?
_refine.pdbx_solvent_ion_probe_radii ?
_refine.pdbx_solvent_shrinkage_radii ?
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.overall_SU_R_free ?
_refine.ls_wR_factor_R_free ?
_refine.ls_wR_factor_R_work ?
_refine.overall_FOM_free_R_set ?
_refine.overall_FOM_work_R_set ?
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.pdbx_diffrn_id 1
_refine.pdbx_TLS_residual_ADP_flag ?
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_Blow_DPI ?
_refine.pdbx_overall_SU_R_free_Blow_DPI ?
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 1001
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 0
_refine_hist.number_atoms_solvent 101
_refine_hist.number_atoms_total 1102
_refine_hist.d_res_high 2.0
_refine_hist.d_res_low .
#
_database_PDB_matrix.entry_id 6LYZ
_database_PDB_matrix.origx[1][1] 1.517067
_database_PDB_matrix.origx[1][2] 0.000000
_database_PDB_matrix.origx[1][3] 0.000000
_database_PDB_matrix.origx[2][1] 0.000000
_database_PDB_matrix.origx[2][2] 1.517067
_database_PDB_matrix.origx[2][3] 0.000000
_database_PDB_matrix.origx[3][1] 0.000000
_database_PDB_matrix.origx[3][2] 0.000000
_database_PDB_matrix.origx[3][3] 1.583113
_database_PDB_matrix.origx_vector[1] 0.000000
_database_PDB_matrix.origx_vector[2] 0.000000
_database_PDB_matrix.origx_vector[3] 0.000000
#
_struct.entry_id 6LYZ
_struct.title 'Real-space refinement of the structure of hen egg-white lysozyme'
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 6LYZ
_struct_keywords.pdbx_keywords HYDROLASE
_struct_keywords.text 'HYDROLASE (O-GLYCOSYL), HYDROLASE'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code LYSC_CHICK
_struct_ref.pdbx_db_accession P00698
_struct_ref.entity_id 1
_struct_ref.pdbx_align_begin 19
_struct_ref.pdbx_seq_one_letter_code ?
_struct_ref.pdbx_db_isoform ?
#
_struct_ref_seq.align_id 1
_struct_ref_seq.ref_id 1
_struct_ref_seq.pdbx_PDB_id_code 6LYZ
_struct_ref_seq.pdbx_strand_id A
_struct_ref_seq.seq_align_beg 1
_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
_struct_ref_seq.seq_align_end 129
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
_struct_ref_seq.pdbx_db_accession P00698
_struct_ref_seq.db_align_beg 19
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
_struct_ref_seq.db_align_end 147
_struct_ref_seq.pdbx_db_align_end_ins_code ?
_struct_ref_seq.pdbx_auth_seq_align_beg 1
_struct_ref_seq.pdbx_auth_seq_align_end 129
#
_pdbx_struct_assembly.id 1
_pdbx_struct_assembly.details author_defined_assembly
_pdbx_struct_assembly.method_details ?
_pdbx_struct_assembly.oligomeric_details monomeric
_pdbx_struct_assembly.oligomeric_count 1
#
_pdbx_struct_assembly_gen.assembly_id 1
_pdbx_struct_assembly_gen.oper_expression 1
_pdbx_struct_assembly_gen.asym_id_list A,B
#
_pdbx_struct_oper_list.id 1
_pdbx_struct_oper_list.type 'identity operation'
_pdbx_struct_oper_list.name 1_555
_pdbx_struct_oper_list.symmetry_operation x,y,z
_pdbx_struct_oper_list.matrix[1][1] 1.0000000000
_pdbx_struct_oper_list.matrix[1][2] 0.0000000000
_pdbx_struct_oper_list.matrix[1][3] 0.0000000000
_pdbx_struct_oper_list.vector[1] 0.0000000000
_pdbx_struct_oper_list.matrix[2][1] 0.0000000000
_pdbx_struct_oper_list.matrix[2][2] 1.0000000000
_pdbx_struct_oper_list.matrix[2][3] 0.0000000000
_pdbx_struct_oper_list.vector[2] 0.0000000000
_pdbx_struct_oper_list.matrix[3][1] 0.0000000000
_pdbx_struct_oper_list.matrix[3][2] 0.0000000000
_pdbx_struct_oper_list.matrix[3][3] 1.0000000000
_pdbx_struct_oper_list.vector[3] 0.0000000000
#
_struct_biol.id 1
_struct_biol.details ?
#
loop_
_struct_conf.conf_type_id
_struct_conf.id
_struct_conf.pdbx_PDB_helix_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.pdbx_beg_PDB_ins_code
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
_struct_conf.pdbx_end_PDB_ins_code
_struct_conf.beg_auth_comp_id
_struct_conf.beg_auth_asym_id
_struct_conf.beg_auth_seq_id
_struct_conf.end_auth_comp_id
_struct_conf.end_auth_asym_id
_struct_conf.end_auth_seq_id
_struct_conf.pdbx_PDB_helix_class
_struct_conf.details
_struct_conf.pdbx_PDB_helix_length
HELX_P HELX_P1 A ARG A 5 ? HIS A 15 ? ARG A 5 HIS A 15 1 ? 11
HELX_P HELX_P2 B LEU A 25 ? GLU A 35 ? LEU A 25 GLU A 35 1 ? 11
HELX_P HELX_P3 C CYS A 80 ? LEU A 84 ? CYS A 80 LEU A 84 5 ? 5
HELX_P HELX_P4 D THR A 89 ? LYS A 96 ? THR A 89 LYS A 96 1 ? 8
#
_struct_conf_type.id HELX_P
_struct_conf_type.criteria ?
_struct_conf_type.reference ?
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.pdbx_leaving_atom_flag
_struct_conn.pdbx_PDB_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.pdbx_ptnr1_label_alt_id
_struct_conn.pdbx_ptnr1_PDB_ins_code
_struct_conn.pdbx_ptnr1_standard_comp_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.pdbx_ptnr2_label_alt_id
_struct_conn.pdbx_ptnr2_PDB_ins_code
_struct_conn.ptnr1_auth_asym_id
_struct_conn.ptnr1_auth_comp_id
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.pdbx_ptnr3_label_atom_id
_struct_conn.pdbx_ptnr3_label_seq_id
_struct_conn.pdbx_ptnr3_label_comp_id
_struct_conn.pdbx_ptnr3_label_asym_id
_struct_conn.pdbx_ptnr3_label_alt_id
_struct_conn.pdbx_ptnr3_PDB_ins_code
_struct_conn.details
_struct_conn.pdbx_dist_value
_struct_conn.pdbx_value_order
_struct_conn.pdbx_role
disulf1 disulf ? ? A CYS 6 SG ? ? ? 1_555 A CYS 127 SG ? ? A CYS 6 A CYS 127 1_555 ? ? ? ? ? ? ? 2.031 ? ?
disulf2 disulf ? ? A CYS 30 SG ? ? ? 1_555 A CYS 115 SG ? ? A CYS 30 A CYS 115 1_555 ? ? ? ? ? ? ? 2.042 ? ?
disulf3 disulf ? ? A CYS 64 SG ? ? ? 1_555 A CYS 80 SG ? ? A CYS 64 A CYS 80 1_555 ? ? ? ? ? ? ? 2.005 ? ?
disulf4 disulf ? ? A CYS 76 SG ? ? ? 1_555 A CYS 94 SG ? ? A CYS 76 A CYS 94 1_555 ? ? ? ? ? ? ? 2.110 ? ?
#
_struct_conn_type.id disulf
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_pdbx_modification_feature.ordinal
_pdbx_modification_feature.label_comp_id
_pdbx_modification_feature.label_asym_id
_pdbx_modification_feature.label_seq_id
_pdbx_modification_feature.label_alt_id
_pdbx_modification_feature.modified_residue_label_comp_id
_pdbx_modification_feature.modified_residue_label_asym_id
_pdbx_modification_feature.modified_residue_label_seq_id
_pdbx_modification_feature.modified_residue_label_alt_id
_pdbx_modification_feature.auth_comp_id
_pdbx_modification_feature.auth_asym_id
_pdbx_modification_feature.auth_seq_id
_pdbx_modification_feature.PDB_ins_code
_pdbx_modification_feature.symmetry
_pdbx_modification_feature.modified_residue_auth_comp_id
_pdbx_modification_feature.modified_residue_auth_asym_id
_pdbx_modification_feature.modified_residue_auth_seq_id
_pdbx_modification_feature.modified_residue_PDB_ins_code
_pdbx_modification_feature.modified_residue_symmetry
_pdbx_modification_feature.comp_id_linking_atom
_pdbx_modification_feature.modified_residue_id_linking_atom
_pdbx_modification_feature.modified_residue_id
_pdbx_modification_feature.ref_pcm_id
_pdbx_modification_feature.ref_comp_id
_pdbx_modification_feature.type
_pdbx_modification_feature.category
1 CYS A 6 ? CYS A 127 ? CYS A 6 ? 1_555 CYS A 127 ? 1_555 SG SG . . . None 'Disulfide bridge'
2 CYS A 30 ? CYS A 115 ? CYS A 30 ? 1_555 CYS A 115 ? 1_555 SG SG . . . None 'Disulfide bridge'
3 CYS A 64 ? CYS A 80 ? CYS A 64 ? 1_555 CYS A 80 ? 1_555 SG SG . . . None 'Disulfide bridge'
4 CYS A 76 ? CYS A 94 ? CYS A 76 ? 1_555 CYS A 94 ? 1_555 SG SG . . . None 'Disulfide bridge'
#
loop_
_struct_sheet.id
_struct_sheet.type
_struct_sheet.number_strands
_struct_sheet.details
S1 ? 2 ?
S2 ? 3 ?
#
loop_
_struct_sheet_order.sheet_id
_struct_sheet_order.range_id_1
_struct_sheet_order.range_id_2
_struct_sheet_order.offset
_struct_sheet_order.sense
S1 1 2 ? anti-parallel
S2 1 2 ? anti-parallel
S2 2 3 ? anti-parallel
#
loop_
_struct_sheet_range.sheet_id
_struct_sheet_range.id
_struct_sheet_range.beg_label_comp_id
_struct_sheet_range.beg_label_asym_id
_struct_sheet_range.beg_label_seq_id
_struct_sheet_range.pdbx_beg_PDB_ins_code
_struct_sheet_range.end_label_comp_id
_struct_sheet_range.end_label_asym_id
_struct_sheet_range.end_label_seq_id
_struct_sheet_range.pdbx_end_PDB_ins_code
_struct_sheet_range.beg_auth_comp_id
_struct_sheet_range.beg_auth_asym_id
_struct_sheet_range.beg_auth_seq_id
_struct_sheet_range.end_auth_comp_id
_struct_sheet_range.end_auth_asym_id
_struct_sheet_range.end_auth_seq_id
S1 1 LYS A 1 ? PHE A 3 ? LYS A 1 PHE A 3
S1 2 PHE A 38 ? THR A 40 ? PHE A 38 THR A 40
S2 1 ALA A 42 ? ASN A 46 ? ALA A 42 ASN A 46
S2 2 SER A 50 ? GLY A 54 ? SER A 50 GLY A 54
S2 3 GLN A 57 ? SER A 60 ? GLN A 57 SER A 60
#
loop_
_pdbx_struct_sheet_hbond.sheet_id
_pdbx_struct_sheet_hbond.range_id_1
_pdbx_struct_sheet_hbond.range_id_2
_pdbx_struct_sheet_hbond.range_1_label_atom_id
_pdbx_struct_sheet_hbond.range_1_label_comp_id
_pdbx_struct_sheet_hbond.range_1_label_asym_id
_pdbx_struct_sheet_hbond.range_1_label_seq_id
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
_pdbx_struct_sheet_hbond.range_1_auth_atom_id
_pdbx_struct_sheet_hbond.range_1_auth_comp_id
_pdbx_struct_sheet_hbond.range_1_auth_asym_id
_pdbx_struct_sheet_hbond.range_1_auth_seq_id
_pdbx_struct_sheet_hbond.range_2_label_atom_id
_pdbx_struct_sheet_hbond.range_2_label_comp_id
_pdbx_struct_sheet_hbond.range_2_label_asym_id
_pdbx_struct_sheet_hbond.range_2_label_seq_id
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
_pdbx_struct_sheet_hbond.range_2_auth_atom_id
_pdbx_struct_sheet_hbond.range_2_auth_comp_id
_pdbx_struct_sheet_hbond.range_2_auth_asym_id
_pdbx_struct_sheet_hbond.range_2_auth_seq_id
S1 1 2 O LYS A 1 ? O LYS A 1 N THR A 40 ? N THR A 40
S2 1 2 O SER A 50 ? O SER A 50 N ASN A 46 ? N ASN A 46
S2 2 3 O ILE A 58 ? O ILE A 58 N TYR A 53 ? N TYR A 53
#
_pdbx_entry_details.entry_id 6LYZ
_pdbx_entry_details.compound_details ?
_pdbx_entry_details.source_details ?
_pdbx_entry_details.nonpolymer_details ?
_pdbx_entry_details.sequence_details ?
_pdbx_entry_details.has_ligand_of_interest ?
_pdbx_entry_details.has_protein_modification Y
#
loop_
_pdbx_validate_close_contact.id
_pdbx_validate_close_contact.PDB_model_num
_pdbx_validate_close_contact.auth_atom_id_1
_pdbx_validate_close_contact.auth_asym_id_1
_pdbx_validate_close_contact.auth_comp_id_1
_pdbx_validate_close_contact.auth_seq_id_1
_pdbx_validate_close_contact.PDB_ins_code_1
_pdbx_validate_close_contact.label_alt_id_1
_pdbx_validate_close_contact.auth_atom_id_2
_pdbx_validate_close_contact.auth_asym_id_2
_pdbx_validate_close_contact.auth_comp_id_2
_pdbx_validate_close_contact.auth_seq_id_2
_pdbx_validate_close_contact.PDB_ins_code_2
_pdbx_validate_close_contact.label_alt_id_2
_pdbx_validate_close_contact.dist
1 1 O A LYS 97 ? ? OD1 A ASP 101 ? ? 1.01
2 1 O A LYS 97 ? ? CG A ASP 101 ? ? 1.47
3 1 NE2 A GLN 121 ? ? O A HOH 144 ? ? 1.57
4 1 OE1 A GLN 121 ? ? O A HOH 143 ? ? 1.60
5 1 CD A GLN 121 ? ? O A HOH 143 ? ? 1.64
6 1 NH1 A ARG 5 ? ? O A TRP 123 ? ? 1.70
7 1 O A LYS 97 ? ? OD2 A ASP 101 ? ? 1.70
8 1 NH1 A ARG 45 ? ? NH1 A ARG 68 ? ? 1.74
9 1 NH2 A ARG 5 ? ? O A ARG 125 ? ? 1.77
10 1 OD1 A ASP 87 ? ? OG1 A THR 89 ? ? 2.08
11 1 O A HOH 186 ? ? O A HOH 187 A ? 2.08
12 1 NE A ARG 21 ? ? O A HOH 217 ? ? 2.10
13 1 O A ILE 98 ? ? OD2 A ASP 101 ? ? 2.11
14 1 O A HOH 226 ? ? O A HOH 227 ? ? 2.12
15 1 O A HOH 161 ? ? O A HOH 163 ? ? 2.12
16 1 O A THR 69 ? ? O A HOH 222 ? ? 2.13
17 1 O A HOH 156 ? ? O A HOH 157 ? ? 2.13
18 1 CG1 A VAL 109 ? ? O A HOH 200 ? ? 2.13
19 1 OG A SER 24 ? ? O A HOH 153 ? ? 2.15
20 1 C A LYS 97 ? ? OD1 A ASP 101 ? ? 2.16
21 1 O A HOH 159 ? ? O A HOH 160 ? ? 2.18
#
loop_
_pdbx_validate_symm_contact.id
_pdbx_validate_symm_contact.PDB_model_num
_pdbx_validate_symm_contact.auth_atom_id_1
_pdbx_validate_symm_contact.auth_asym_id_1
_pdbx_validate_symm_contact.auth_comp_id_1
_pdbx_validate_symm_contact.auth_seq_id_1
_pdbx_validate_symm_contact.PDB_ins_code_1
_pdbx_validate_symm_contact.label_alt_id_1
_pdbx_validate_symm_contact.site_symmetry_1
_pdbx_validate_symm_contact.auth_atom_id_2
_pdbx_validate_symm_contact.auth_asym_id_2
_pdbx_validate_symm_contact.auth_comp_id_2
_pdbx_validate_symm_contact.auth_seq_id_2
_pdbx_validate_symm_contact.PDB_ins_code_2
_pdbx_validate_symm_contact.label_alt_id_2
_pdbx_validate_symm_contact.site_symmetry_2
_pdbx_validate_symm_contact.dist
1 1 O A HOH 193 ? ? 1_555 O A HOH 213 ? ? 6_456 0.06
2 1 O A HOH 141 ? ? 1_555 O A HOH 185 ? ? 8_555 0.13
3 1 O A HOH 138 A ? 1_555 O A HOH 220 ? ? 4_454 0.16
4 1 CD A ARG 128 ? ? 1_555 O A HOH 186 ? ? 8_555 0.74
5 1 NE A ARG 128 ? ? 1_555 O A HOH 186 ? ? 8_555 1.58
6 1 CG A ARG 128 ? ? 1_555 O A HOH 186 ? ? 8_555 1.85
#
loop_
_pdbx_validate_rmsd_bond.id
_pdbx_validate_rmsd_bond.PDB_model_num
_pdbx_validate_rmsd_bond.auth_atom_id_1
_pdbx_validate_rmsd_bond.auth_asym_id_1
_pdbx_validate_rmsd_bond.auth_comp_id_1
_pdbx_validate_rmsd_bond.auth_seq_id_1
_pdbx_validate_rmsd_bond.PDB_ins_code_1
_pdbx_validate_rmsd_bond.label_alt_id_1
_pdbx_validate_rmsd_bond.auth_atom_id_2
_pdbx_validate_rmsd_bond.auth_asym_id_2
_pdbx_validate_rmsd_bond.auth_comp_id_2
_pdbx_validate_rmsd_bond.auth_seq_id_2
_pdbx_validate_rmsd_bond.PDB_ins_code_2
_pdbx_validate_rmsd_bond.label_alt_id_2
_pdbx_validate_rmsd_bond.bond_value
_pdbx_validate_rmsd_bond.bond_target_value
_pdbx_validate_rmsd_bond.bond_deviation
_pdbx_validate_rmsd_bond.bond_standard_deviation
_pdbx_validate_rmsd_bond.linker_flag
1 1 CG A ASN 19 ? ? OD1 A ASN 19 ? ? 1.389 1.235 0.154 0.022 N
2 1 CG A ASN 27 ? ? OD1 A ASN 27 ? ? 1.388 1.235 0.153 0.022 N
3 1 NE1 A TRP 28 ? ? CE2 A TRP 28 ? ? 1.274 1.371 -0.097 0.013 N
4 1 CA A CYS 30 ? ? CB A CYS 30 ? ? 1.371 1.526 -0.155 0.013 N
5 1 CG A ASN 37 ? ? OD1 A ASN 37 ? ? 1.388 1.235 0.153 0.022 N
6 1 CG A ASN 39 ? ? OD1 A ASN 39 ? ? 1.388 1.235 0.153 0.022 N
7 1 CG A ASN 44 ? ? OD1 A ASN 44 ? ? 1.389 1.235 0.154 0.022 N
8 1 CG A ASN 46 ? ? OD1 A ASN 46 ? ? 1.390 1.235 0.155 0.022 N
9 1 CG A ASP 48 ? ? OD1 A ASP 48 ? ? 1.389 1.249 0.140 0.023 N
10 1 CG A ASN 59 ? ? OD1 A ASN 59 ? ? 1.389 1.235 0.154 0.022 N
11 1 NE1 A TRP 62 ? ? CE2 A TRP 62 ? ? 1.276 1.371 -0.095 0.013 N
12 1 NE1 A TRP 63 ? ? CE2 A TRP 63 ? ? 1.275 1.371 -0.096 0.013 N
13 1 CA A CYS 64 ? ? CB A CYS 64 ? ? 1.686 1.535 0.151 0.022 N
14 1 CG A ASP 66 ? ? OD1 A ASP 66 ? ? 1.390 1.249 0.141 0.023 N
15 1 CG A ASN 77 ? ? OD1 A ASN 77 ? ? 1.389 1.235 0.154 0.022 N
16 1 CG A ASN 93 ? ? OD1 A ASN 93 ? ? 1.389 1.235 0.154 0.022 N
17 1 CG A ASN 106 ? ? OD1 A ASN 106 ? ? 1.390 1.235 0.155 0.022 N
18 1 NE1 A TRP 108 ? ? CE2 A TRP 108 ? ? 1.276 1.371 -0.095 0.013 N
19 1 NE1 A TRP 111 ? ? CE2 A TRP 111 ? ? 1.275 1.371 -0.096 0.013 N
20 1 NE1 A TRP 123 ? ? CE2 A TRP 123 ? ? 1.274 1.371 -0.097 0.013 N
#
loop_
_pdbx_validate_rmsd_angle.id
_pdbx_validate_rmsd_angle.PDB_model_num
_pdbx_validate_rmsd_angle.auth_atom_id_1
_pdbx_validate_rmsd_angle.auth_asym_id_1
_pdbx_validate_rmsd_angle.auth_comp_id_1
_pdbx_validate_rmsd_angle.auth_seq_id_1
_pdbx_validate_rmsd_angle.PDB_ins_code_1
_pdbx_validate_rmsd_angle.label_alt_id_1
_pdbx_validate_rmsd_angle.auth_atom_id_2
_pdbx_validate_rmsd_angle.auth_asym_id_2
_pdbx_validate_rmsd_angle.auth_comp_id_2
_pdbx_validate_rmsd_angle.auth_seq_id_2
_pdbx_validate_rmsd_angle.PDB_ins_code_2
_pdbx_validate_rmsd_angle.label_alt_id_2
_pdbx_validate_rmsd_angle.auth_atom_id_3
_pdbx_validate_rmsd_angle.auth_asym_id_3
_pdbx_validate_rmsd_angle.auth_comp_id_3
_pdbx_validate_rmsd_angle.auth_seq_id_3
_pdbx_validate_rmsd_angle.PDB_ins_code_3
_pdbx_validate_rmsd_angle.label_alt_id_3
_pdbx_validate_rmsd_angle.angle_value
_pdbx_validate_rmsd_angle.angle_target_value
_pdbx_validate_rmsd_angle.angle_deviation
_pdbx_validate_rmsd_angle.angle_standard_deviation
_pdbx_validate_rmsd_angle.linker_flag
1 1 CA A CYS 6 ? ? CB A CYS 6 ? ? SG A CYS 6 ? ? 128.07 114.20 13.87 1.10 N
2 1 CB A ASP 18 ? ? CG A ASP 18 ? ? OD1 A ASP 18 ? ? 124.87 118.30 6.57 0.90 N
3 1 CB A ASP 48 ? ? CG A ASP 48 ? ? OD2 A ASP 48 ? ? 124.86 118.30 6.56 0.90 N
4 1 CB A ASP 52 ? ? CG A ASP 52 ? ? OD1 A ASP 52 ? ? 124.86 118.30 6.56 0.90 N
5 1 N A TRP 62 ? ? CA A TRP 62 ? ? C A TRP 62 ? ? 127.70 111.00 16.70 2.70 N
6 1 CA A TRP 63 ? ? CB A TRP 63 ? ? CG A TRP 63 ? ? 100.78 113.70 -12.92 1.90 N
7 1 CB A ASP 66 ? ? CG A ASP 66 ? ? OD2 A ASP 66 ? ? 124.88 118.30 6.58 0.90 N
8 1 N A PRO 70 ? ? CA A PRO 70 ? ? C A PRO 70 ? ? 136.96 112.10 24.86 2.60 N
9 1 CB A SER 72 ? ? CA A SER 72 ? ? C A SER 72 ? ? 97.31 110.10 -12.79 1.90 N
10 1 N A SER 72 ? ? CA A SER 72 ? ? C A SER 72 ? ? 131.67 111.00 20.67 2.70 N
11 1 N A ARG 73 ? ? CA A ARG 73 ? ? C A ARG 73 ? ? 89.85 111.00 -21.15 2.70 N
12 1 N A CYS 76 ? ? CA A CYS 76 ? ? CB A CYS 76 ? ? 128.26 110.80 17.46 1.50 N
13 1 CA A CYS 76 ? ? CB A CYS 76 ? ? SG A CYS 76 ? ? 126.29 114.20 12.09 1.10 N
14 1 N A PRO 79 ? ? CA A PRO 79 ? ? C A PRO 79 ? ? 94.38 112.10 -17.72 2.60 N
15 1 CB A ASP 87 ? ? CG A ASP 87 ? ? OD1 A ASP 87 ? ? 124.86 118.30 6.56 0.90 N
16 1 CB A ASP 101 ? ? CG A ASP 101 ? ? OD1 A ASP 101 ? ? 124.85 118.30 6.55 0.90 N
17 1 N A GLY 102 ? ? CA A GLY 102 ? ? C A GLY 102 ? ? 130.93 113.10 17.83 2.50 N
18 1 CA A TRP 111 ? ? CB A TRP 111 ? ? CG A TRP 111 ? ? 96.83 113.70 -16.87 1.90 N
19 1 N A CYS 115 ? ? CA A CYS 115 ? ? CB A CYS 115 ? ? 121.87 110.80 11.07 1.50 N
20 1 N A THR 118 ? ? CA A THR 118 ? ? C A THR 118 ? ? 81.98 111.00 -29.02 2.70 N
21 1 CB A ASP 119 ? ? CG A ASP 119 ? ? OD1 A ASP 119 ? ? 124.87 118.30 6.57 0.90 N
22 1 N A ASP 119 ? ? CA A ASP 119 ? ? C A ASP 119 ? ? 93.48 111.00 -17.52 2.70 N
#
loop_
_pdbx_validate_torsion.id
_pdbx_validate_torsion.PDB_model_num
_pdbx_validate_torsion.auth_comp_id
_pdbx_validate_torsion.auth_asym_id
_pdbx_validate_torsion.auth_seq_id
_pdbx_validate_torsion.PDB_ins_code
_pdbx_validate_torsion.label_alt_id
_pdbx_validate_torsion.phi
_pdbx_validate_torsion.psi
1 1 ASN A 19 ? ? 59.86 14.81
2 1 ARG A 21 ? ? 51.63 15.89
3 1 PHE A 38 ? ? 58.91 19.20
4 1 SER A 72 ? ? -16.63 109.98
5 1 CYS A 115 ? ? -122.37 -58.11
6 1 LYS A 116 ? ? -38.41 116.68
#
_pdbx_validate_peptide_omega.id 1
_pdbx_validate_peptide_omega.PDB_model_num 1
_pdbx_validate_peptide_omega.auth_comp_id_1 SER
_pdbx_validate_peptide_omega.auth_asym_id_1 A
_pdbx_validate_peptide_omega.auth_seq_id_1 100
_pdbx_validate_peptide_omega.PDB_ins_code_1 ?
_pdbx_validate_peptide_omega.label_alt_id_1 ?
_pdbx_validate_peptide_omega.auth_comp_id_2 ASP
_pdbx_validate_peptide_omega.auth_asym_id_2 A
_pdbx_validate_peptide_omega.auth_seq_id_2 101
_pdbx_validate_peptide_omega.PDB_ins_code_2 ?
_pdbx_validate_peptide_omega.label_alt_id_2 ?
_pdbx_validate_peptide_omega.omega -144.44
#
loop_
_pdbx_validate_planes.id
_pdbx_validate_planes.PDB_model_num
_pdbx_validate_planes.auth_comp_id
_pdbx_validate_planes.auth_asym_id
_pdbx_validate_planes.auth_seq_id
_pdbx_validate_planes.PDB_ins_code
_pdbx_validate_planes.label_alt_id
_pdbx_validate_planes.rmsd
_pdbx_validate_planes.type
1 1 ARG A 5 ? ? 0.163 'SIDE CHAIN'
2 1 ARG A 14 ? ? 0.086 'SIDE CHAIN'
3 1 ARG A 114 ? ? 0.125 'SIDE CHAIN'
#
_pdbx_struct_special_symmetry.id 1
_pdbx_struct_special_symmetry.PDB_model_num 1
_pdbx_struct_special_symmetry.auth_asym_id A
_pdbx_struct_special_symmetry.auth_comp_id HOH
_pdbx_struct_special_symmetry.auth_seq_id 218
_pdbx_struct_special_symmetry.PDB_ins_code ?
_pdbx_struct_special_symmetry.label_asym_id B
_pdbx_struct_special_symmetry.label_comp_id HOH
_pdbx_struct_special_symmetry.label_seq_id .
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_ordinal
ALA N N N N 1
ALA CA C N S 2
ALA C C N N 3
ALA O O N N 4
ALA CB C N N 5
ALA OXT O N N 6
ALA H H N N 7
ALA H2 H N N 8
ALA HA H N N 9
ALA HB1 H N N 10
ALA HB2 H N N 11
ALA HB3 H N N 12
ALA HXT H N N 13
ARG N N N N 14
ARG CA C N S 15
ARG C C N N 16
ARG O O N N 17
ARG CB C N N 18
ARG CG C N N 19
ARG CD C N N 20
ARG NE N N N 21
ARG CZ C N N 22
ARG NH1 N N N 23
ARG NH2 N N N 24
ARG OXT O N N 25
ARG H H N N 26
ARG H2 H N N 27
ARG HA H N N 28
ARG HB2 H N N 29
ARG HB3 H N N 30
ARG HG2 H N N 31
ARG HG3 H N N 32
ARG HD2 H N N 33
ARG HD3 H N N 34
ARG HE H N N 35
ARG HH11 H N N 36
ARG HH12 H N N 37
ARG HH21 H N N 38
ARG HH22 H N N 39
ARG HXT H N N 40
ASN N N N N 41
ASN CA C N S 42
ASN C C N N 43
ASN O O N N 44
ASN CB C N N 45
ASN CG C N N 46
ASN OD1 O N N 47
ASN ND2 N N N 48
ASN OXT O N N 49
ASN H H N N 50
ASN H2 H N N 51
ASN HA H N N 52
ASN HB2 H N N 53
ASN HB3 H N N 54
ASN HD21 H N N 55
ASN HD22 H N N 56
ASN HXT H N N 57
ASP N N N N 58
ASP CA C N S 59
ASP C C N N 60
ASP O O N N 61
ASP CB C N N 62
ASP CG C N N 63
ASP OD1 O N N 64
ASP OD2 O N N 65
ASP OXT O N N 66
ASP H H N N 67
ASP H2 H N N 68
ASP HA H N N 69
ASP HB2 H N N 70
ASP HB3 H N N 71
ASP HD2 H N N 72
ASP HXT H N N 73
CYS N N N N 74
CYS CA C N R 75
CYS C C N N 76
CYS O O N N 77
CYS CB C N N 78
CYS SG S N N 79
CYS OXT O N N 80
CYS H H N N 81
CYS H2 H N N 82
CYS HA H N N 83
CYS HB2 H N N 84
CYS HB3 H N N 85
CYS HG H N N 86
CYS HXT H N N 87
GLN N N N N 88
GLN CA C N S 89
GLN C C N N 90
GLN O O N N 91
GLN CB C N N 92
GLN CG C N N 93
GLN CD C N N 94
GLN OE1 O N N 95
GLN NE2 N N N 96
GLN OXT O N N 97
GLN H H N N 98
GLN H2 H N N 99
GLN HA H N N 100
GLN HB2 H N N 101
GLN HB3 H N N 102
GLN HG2 H N N 103
GLN HG3 H N N 104
GLN HE21 H N N 105
GLN HE22 H N N 106
GLN HXT H N N 107
GLU N N N N 108
GLU CA C N S 109
GLU C C N N 110
GLU O O N N 111
GLU CB C N N 112
GLU CG C N N 113
GLU CD C N N 114
GLU OE1 O N N 115
GLU OE2 O N N 116
GLU OXT O N N 117
GLU H H N N 118
GLU H2 H N N 119
GLU HA H N N 120
GLU HB2 H N N 121
GLU HB3 H N N 122
GLU HG2 H N N 123
GLU HG3 H N N 124
GLU HE2 H N N 125
GLU HXT H N N 126
GLY N N N N 127
GLY CA C N N 128
GLY C C N N 129
GLY O O N N 130
GLY OXT O N N 131
GLY H H N N 132
GLY H2 H N N 133
GLY HA2 H N N 134
GLY HA3 H N N 135
GLY HXT H N N 136
HIS N N N N 137
HIS CA C N S 138
HIS C C N N 139
HIS O O N N 140
HIS CB C N N 141
HIS CG C Y N 142
HIS ND1 N Y N 143
HIS CD2 C Y N 144
HIS CE1 C Y N 145
HIS NE2 N Y N 146
HIS OXT O N N 147
HIS H H N N 148
HIS H2 H N N 149
HIS HA H N N 150
HIS HB2 H N N 151
HIS HB3 H N N 152
HIS HD1 H N N 153
HIS HD2 H N N 154
HIS HE1 H N N 155
HIS HE2 H N N 156
HIS HXT H N N 157
HOH O O N N 158
HOH H1 H N N 159
HOH H2 H N N 160
ILE N N N N 161
ILE CA C N S 162
ILE C C N N 163
ILE O O N N 164
ILE CB C N S 165
ILE CG1 C N N 166
ILE CG2 C N N 167
ILE CD1 C N N 168
ILE OXT O N N 169
ILE H H N N 170
ILE H2 H N N 171
ILE HA H N N 172
ILE HB H N N 173
ILE HG12 H N N 174
ILE HG13 H N N 175
ILE HG21 H N N 176
ILE HG22 H N N 177
ILE HG23 H N N 178
ILE HD11 H N N 179
ILE HD12 H N N 180
ILE HD13 H N N 181
ILE HXT H N N 182
LEU N N N N 183
LEU CA C N S 184
LEU C C N N 185
LEU O O N N 186
LEU CB C N N 187
LEU CG C N N 188
LEU CD1 C N N 189
LEU CD2 C N N 190
LEU OXT O N N 191
LEU H H N N 192
LEU H2 H N N 193
LEU HA H N N 194
LEU HB2 H N N 195
LEU HB3 H N N 196
LEU HG H N N 197
LEU HD11 H N N 198
LEU HD12 H N N 199
LEU HD13 H N N 200
LEU HD21 H N N 201
LEU HD22 H N N 202
LEU HD23 H N N 203
LEU HXT H N N 204
LYS N N N N 205
LYS CA C N S 206
LYS C C N N 207
LYS O O N N 208
LYS CB C N N 209
LYS CG C N N 210
LYS CD C N N 211
LYS CE C N N 212
LYS NZ N N N 213
LYS OXT O N N 214
LYS H H N N 215
LYS H2 H N N 216
LYS HA H N N 217
LYS HB2 H N N 218
LYS HB3 H N N 219
LYS HG2 H N N 220
LYS HG3 H N N 221
LYS HD2 H N N 222
LYS HD3 H N N 223
LYS HE2 H N N 224
LYS HE3 H N N 225
LYS HZ1 H N N 226
LYS HZ2 H N N 227
LYS HZ3 H N N 228
LYS HXT H N N 229
MET N N N N 230
MET CA C N S 231
MET C C N N 232
MET O O N N 233
MET CB C N N 234
MET CG C N N 235
MET SD S N N 236
MET CE C N N 237
MET OXT O N N 238
MET H H N N 239
MET H2 H N N 240
MET HA H N N 241
MET HB2 H N N 242
MET HB3 H N N 243
MET HG2 H N N 244
MET HG3 H N N 245
MET HE1 H N N 246
MET HE2 H N N 247
MET HE3 H N N 248
MET HXT H N N 249
PHE N N N N 250
PHE CA C N S 251
PHE C C N N 252
PHE O O N N 253
PHE CB C N N 254
PHE CG C Y N 255
PHE CD1 C Y N 256
PHE CD2 C Y N 257
PHE CE1 C Y N 258
PHE CE2 C Y N 259
PHE CZ C Y N 260
PHE OXT O N N 261
PHE H H N N 262
PHE H2 H N N 263
PHE HA H N N 264
PHE HB2 H N N 265
PHE HB3 H N N 266
PHE HD1 H N N 267
PHE HD2 H N N 268
PHE HE1 H N N 269
PHE HE2 H N N 270
PHE HZ H N N 271
PHE HXT H N N 272
PRO N N N N 273
PRO CA C N S 274
PRO C C N N 275
PRO O O N N 276
PRO CB C N N 277
PRO CG C N N 278
PRO CD C N N 279
PRO OXT O N N 280
PRO H H N N 281
PRO HA H N N 282
PRO HB2 H N N 283
PRO HB3 H N N 284
PRO HG2 H N N 285
PRO HG3 H N N 286
PRO HD2 H N N 287
PRO HD3 H N N 288
PRO HXT H N N 289
SER N N N N 290
SER CA C N S 291
SER C C N N 292
SER O O N N 293
SER CB C N N 294
SER OG O N N 295
SER OXT O N N 296
SER H H N N 297
SER H2 H N N 298
SER HA H N N 299
SER HB2 H N N 300
SER HB3 H N N 301
SER HG H N N 302
SER HXT H N N 303
THR N N N N 304
THR CA C N S 305
THR C C N N 306
THR O O N N 307
THR CB C N R 308
THR OG1 O N N 309
THR CG2 C N N 310
THR OXT O N N 311
THR H H N N 312
THR H2 H N N 313
THR HA H N N 314
THR HB H N N 315
THR HG1 H N N 316
THR HG21 H N N 317
THR HG22 H N N 318
THR HG23 H N N 319
THR HXT H N N 320
TRP N N N N 321
TRP CA C N S 322
TRP C C N N 323
TRP O O N N 324
TRP CB C N N 325
TRP CG C Y N 326
TRP CD1 C Y N 327
TRP CD2 C Y N 328
TRP NE1 N Y N 329
TRP CE2 C Y N 330
TRP CE3 C Y N 331
TRP CZ2 C Y N 332
TRP CZ3 C Y N 333
TRP CH2 C Y N 334
TRP OXT O N N 335
TRP H H N N 336
TRP H2 H N N 337
TRP HA H N N 338
TRP HB2 H N N 339
TRP HB3 H N N 340
TRP HD1 H N N 341
TRP HE1 H N N 342
TRP HE3 H N N 343
TRP HZ2 H N N 344
TRP HZ3 H N N 345
TRP HH2 H N N 346
TRP HXT H N N 347
TYR N N N N 348
TYR CA C N S 349
TYR C C N N 350
TYR O O N N 351
TYR CB C N N 352
TYR CG C Y N 353
TYR CD1 C Y N 354
TYR CD2 C Y N 355
TYR CE1 C Y N 356
TYR CE2 C Y N 357
TYR CZ C Y N 358
TYR OH O N N 359
TYR OXT O N N 360
TYR H H N N 361
TYR H2 H N N 362
TYR HA H N N 363
TYR HB2 H N N 364
TYR HB3 H N N 365
TYR HD1 H N N 366
TYR HD2 H N N 367
TYR HE1 H N N 368
TYR HE2 H N N 369
TYR HH H N N 370
TYR HXT H N N 371
VAL N N N N 372
VAL CA C N S 373
VAL C C N N 374
VAL O O N N 375
VAL CB C N N 376
VAL CG1 C N N 377
VAL CG2 C N N 378
VAL OXT O N N 379
VAL H H N N 380
VAL H2 H N N 381
VAL HA H N N 382
VAL HB H N N 383
VAL HG11 H N N 384
VAL HG12 H N N 385
VAL HG13 H N N 386
VAL HG21 H N N 387
VAL HG22 H N N 388
VAL HG23 H N N 389
VAL HXT H N N 390
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
ALA N CA sing N N 1
ALA N H sing N N 2
ALA N H2 sing N N 3
ALA CA C sing N N 4
ALA CA CB sing N N 5
ALA CA HA sing N N 6
ALA C O doub N N 7
ALA C OXT sing N N 8
ALA CB HB1 sing N N 9
ALA CB HB2 sing N N 10
ALA CB HB3 sing N N 11
ALA OXT HXT sing N N 12
ARG N CA sing N N 13
ARG N H sing N N 14
ARG N H2 sing N N 15
ARG CA C sing N N 16
ARG CA CB sing N N 17
ARG CA HA sing N N 18
ARG C O doub N N 19
ARG C OXT sing N N 20
ARG CB CG sing N N 21
ARG CB HB2 sing N N 22
ARG CB HB3 sing N N 23
ARG CG CD sing N N 24
ARG CG HG2 sing N N 25
ARG CG HG3 sing N N 26
ARG CD NE sing N N 27
ARG CD HD2 sing N N 28
ARG CD HD3 sing N N 29
ARG NE CZ sing N N 30
ARG NE HE sing N N 31
ARG CZ NH1 sing N N 32
ARG CZ NH2 doub N N 33
ARG NH1 HH11 sing N N 34
ARG NH1 HH12 sing N N 35
ARG NH2 HH21 sing N N 36
ARG NH2 HH22 sing N N 37
ARG OXT HXT sing N N 38
ASN N CA sing N N 39
ASN N H sing N N 40
ASN N H2 sing N N 41
ASN CA C sing N N 42
ASN CA CB sing N N 43
ASN CA HA sing N N 44
ASN C O doub N N 45
ASN C OXT sing N N 46
ASN CB CG sing N N 47
ASN CB HB2 sing N N 48
ASN CB HB3 sing N N 49
ASN CG OD1 doub N N 50
ASN CG ND2 sing N N 51
ASN ND2 HD21 sing N N 52
ASN ND2 HD22 sing N N 53
ASN OXT HXT sing N N 54
ASP N CA sing N N 55
ASP N H sing N N 56
ASP N H2 sing N N 57
ASP CA C sing N N 58
ASP CA CB sing N N 59
ASP CA HA sing N N 60
ASP C O doub N N 61
ASP C OXT sing N N 62
ASP CB CG sing N N 63
ASP CB HB2 sing N N 64
ASP CB HB3 sing N N 65
ASP CG OD1 doub N N 66
ASP CG OD2 sing N N 67
ASP OD2 HD2 sing N N 68
ASP OXT HXT sing N N 69
CYS N CA sing N N 70
CYS N H sing N N 71
CYS N H2 sing N N 72
CYS CA C sing N N 73
CYS CA CB sing N N 74
CYS CA HA sing N N 75
CYS C O doub N N 76
CYS C OXT sing N N 77
CYS CB SG sing N N 78
CYS CB HB2 sing N N 79
CYS CB HB3 sing N N 80
CYS SG HG sing N N 81
CYS OXT HXT sing N N 82
GLN N CA sing N N 83
GLN N H sing N N 84
GLN N H2 sing N N 85
GLN CA C sing N N 86
GLN CA CB sing N N 87
GLN CA HA sing N N 88
GLN C O doub N N 89
GLN C OXT sing N N 90
GLN CB CG sing N N 91
GLN CB HB2 sing N N 92
GLN CB HB3 sing N N 93
GLN CG CD sing N N 94
GLN CG HG2 sing N N 95
GLN CG HG3 sing N N 96
GLN CD OE1 doub N N 97
GLN CD NE2 sing N N 98
GLN NE2 HE21 sing N N 99
GLN NE2 HE22 sing N N 100
GLN OXT HXT sing N N 101
GLU N CA sing N N 102
GLU N H sing N N 103
GLU N H2 sing N N 104
GLU CA C sing N N 105
GLU CA CB sing N N 106
GLU CA HA sing N N 107
GLU C O doub N N 108
GLU C OXT sing N N 109
GLU CB CG sing N N 110
GLU CB HB2 sing N N 111
GLU CB HB3 sing N N 112
GLU CG CD sing N N 113
GLU CG HG2 sing N N 114
GLU CG HG3 sing N N 115
GLU CD OE1 doub N N 116
GLU CD OE2 sing N N 117
GLU OE2 HE2 sing N N 118
GLU OXT HXT sing N N 119
GLY N CA sing N N 120
GLY N H sing N N 121
GLY N H2 sing N N 122
GLY CA C sing N N 123
GLY CA HA2 sing N N 124
GLY CA HA3 sing N N 125
GLY C O doub N N 126
GLY C OXT sing N N 127
GLY OXT HXT sing N N 128
HIS N CA sing N N 129
HIS N H sing N N 130
HIS N H2 sing N N 131
HIS CA C sing N N 132
HIS CA CB sing N N 133
HIS CA HA sing N N 134
HIS C O doub N N 135
HIS C OXT sing N N 136
HIS CB CG sing N N 137
HIS CB HB2 sing N N 138
HIS CB HB3 sing N N 139
HIS CG ND1 sing Y N 140
HIS CG CD2 doub Y N 141
HIS ND1 CE1 doub Y N 142
HIS ND1 HD1 sing N N 143
HIS CD2 NE2 sing Y N 144
HIS CD2 HD2 sing N N 145
HIS CE1 NE2 sing Y N 146
HIS CE1 HE1 sing N N 147
HIS NE2 HE2 sing N N 148
HIS OXT HXT sing N N 149
HOH O H1 sing N N 150
HOH O H2 sing N N 151
ILE N CA sing N N 152
ILE N H sing N N 153
ILE N H2 sing N N 154
ILE CA C sing N N 155
ILE CA CB sing N N 156
ILE CA HA sing N N 157
ILE C O doub N N 158
ILE C OXT sing N N 159
ILE CB CG1 sing N N 160
ILE CB CG2 sing N N 161
ILE CB HB sing N N 162
ILE CG1 CD1 sing N N 163
ILE CG1 HG12 sing N N 164
ILE CG1 HG13 sing N N 165
ILE CG2 HG21 sing N N 166
ILE CG2 HG22 sing N N 167
ILE CG2 HG23 sing N N 168
ILE CD1 HD11 sing N N 169
ILE CD1 HD12 sing N N 170
ILE CD1 HD13 sing N N 171
ILE OXT HXT sing N N 172
LEU N CA sing N N 173
LEU N H sing N N 174
LEU N H2 sing N N 175
LEU CA C sing N N 176
LEU CA CB sing N N 177
LEU CA HA sing N N 178
LEU C O doub N N 179
LEU C OXT sing N N 180
LEU CB CG sing N N 181
LEU CB HB2 sing N N 182
LEU CB HB3 sing N N 183
LEU CG CD1 sing N N 184
LEU CG CD2 sing N N 185
LEU CG HG sing N N 186
LEU CD1 HD11 sing N N 187
LEU CD1 HD12 sing N N 188
LEU CD1 HD13 sing N N 189
LEU CD2 HD21 sing N N 190
LEU CD2 HD22 sing N N 191
LEU CD2 HD23 sing N N 192
LEU OXT HXT sing N N 193
LYS N CA sing N N 194
LYS N H sing N N 195
LYS N H2 sing N N 196
LYS CA C sing N N 197
LYS CA CB sing N N 198
LYS CA HA sing N N 199
LYS C O doub N N 200
LYS C OXT sing N N 201
LYS CB CG sing N N 202
LYS CB HB2 sing N N 203
LYS CB HB3 sing N N 204
LYS CG CD sing N N 205
LYS CG HG2 sing N N 206
LYS CG HG3 sing N N 207
LYS CD CE sing N N 208
LYS CD HD2 sing N N 209
LYS CD HD3 sing N N 210
LYS CE NZ sing N N 211
LYS CE HE2 sing N N 212
LYS CE HE3 sing N N 213
LYS NZ HZ1 sing N N 214
LYS NZ HZ2 sing N N 215
LYS NZ HZ3 sing N N 216
LYS OXT HXT sing N N 217
MET N CA sing N N 218
MET N H sing N N 219
MET N H2 sing N N 220
MET CA C sing N N 221
MET CA CB sing N N 222
MET CA HA sing N N 223
MET C O doub N N 224
MET C OXT sing N N 225
MET CB CG sing N N 226
MET CB HB2 sing N N 227
MET CB HB3 sing N N 228
MET CG SD sing N N 229
MET CG HG2 sing N N 230
MET CG HG3 sing N N 231
MET SD CE sing N N 232
MET CE HE1 sing N N 233
MET CE HE2 sing N N 234
MET CE HE3 sing N N 235
MET OXT HXT sing N N 236
PHE N CA sing N N 237
PHE N H sing N N 238
PHE N H2 sing N N 239
PHE CA C sing N N 240
PHE CA CB sing N N 241
PHE CA HA sing N N 242
PHE C O doub N N 243
PHE C OXT sing N N 244
PHE CB CG sing N N 245
PHE CB HB2 sing N N 246
PHE CB HB3 sing N N 247
PHE CG CD1 doub Y N 248
PHE CG CD2 sing Y N 249
PHE CD1 CE1 sing Y N 250
PHE CD1 HD1 sing N N 251
PHE CD2 CE2 doub Y N 252
PHE CD2 HD2 sing N N 253
PHE CE1 CZ doub Y N 254
PHE CE1 HE1 sing N N 255
PHE CE2 CZ sing Y N 256
PHE CE2 HE2 sing N N 257
PHE CZ HZ sing N N 258
PHE OXT HXT sing N N 259
PRO N CA sing N N 260
PRO N CD sing N N 261
PRO N H sing N N 262
PRO CA C sing N N 263
PRO CA CB sing N N 264
PRO CA HA sing N N 265
PRO C O doub N N 266
PRO C OXT sing N N 267
PRO CB CG sing N N 268
PRO CB HB2 sing N N 269
PRO CB HB3 sing N N 270
PRO CG CD sing N N 271
PRO CG HG2 sing N N 272
PRO CG HG3 sing N N 273
PRO CD HD2 sing N N 274
PRO CD HD3 sing N N 275
PRO OXT HXT sing N N 276
SER N CA sing N N 277
SER N H sing N N 278
SER N H2 sing N N 279
SER CA C sing N N 280
SER CA CB sing N N 281
SER CA HA sing N N 282
SER C O doub N N 283
SER C OXT sing N N 284
SER CB OG sing N N 285
SER CB HB2 sing N N 286
SER CB HB3 sing N N 287
SER OG HG sing N N 288
SER OXT HXT sing N N 289
THR N CA sing N N 290
THR N H sing N N 291
THR N H2 sing N N 292
THR CA C sing N N 293
THR CA CB sing N N 294
THR CA HA sing N N 295
THR C O doub N N 296
THR C OXT sing N N 297
THR CB OG1 sing N N 298
THR CB CG2 sing N N 299
THR CB HB sing N N 300
THR OG1 HG1 sing N N 301
THR CG2 HG21 sing N N 302
THR CG2 HG22 sing N N 303
THR CG2 HG23 sing N N 304
THR OXT HXT sing N N 305
TRP N CA sing N N 306
TRP N H sing N N 307
TRP N H2 sing N N 308
TRP CA C sing N N 309
TRP CA CB sing N N 310
TRP CA HA sing N N 311
TRP C O doub N N 312
TRP C OXT sing N N 313
TRP CB CG sing N N 314
TRP CB HB2 sing N N 315
TRP CB HB3 sing N N 316
TRP CG CD1 doub Y N 317
TRP CG CD2 sing Y N 318
TRP CD1 NE1 sing Y N 319
TRP CD1 HD1 sing N N 320
TRP CD2 CE2 doub Y N 321
TRP CD2 CE3 sing Y N 322
TRP NE1 CE2 sing Y N 323
TRP NE1 HE1 sing N N 324
TRP CE2 CZ2 sing Y N 325
TRP CE3 CZ3 doub Y N 326
TRP CE3 HE3 sing N N 327
TRP CZ2 CH2 doub Y N 328
TRP CZ2 HZ2 sing N N 329
TRP CZ3 CH2 sing Y N 330
TRP CZ3 HZ3 sing N N 331
TRP CH2 HH2 sing N N 332
TRP OXT HXT sing N N 333
TYR N CA sing N N 334
TYR N H sing N N 335
TYR N H2 sing N N 336
TYR CA C sing N N 337
TYR CA CB sing N N 338
TYR CA HA sing N N 339
TYR C O doub N N 340
TYR C OXT sing N N 341
TYR CB CG sing N N 342
TYR CB HB2 sing N N 343
TYR CB HB3 sing N N 344
TYR CG CD1 doub Y N 345
TYR CG CD2 sing Y N 346
TYR CD1 CE1 sing Y N 347
TYR CD1 HD1 sing N N 348
TYR CD2 CE2 doub Y N 349
TYR CD2 HD2 sing N N 350
TYR CE1 CZ doub Y N 351
TYR CE1 HE1 sing N N 352
TYR CE2 CZ sing Y N 353
TYR CE2 HE2 sing N N 354
TYR CZ OH sing N N 355
TYR OH HH sing N N 356
TYR OXT HXT sing N N 357
VAL N CA sing N N 358
VAL N H sing N N 359
VAL N H2 sing N N 360
VAL CA C sing N N 361
VAL CA CB sing N N 362
VAL CA HA sing N N 363
VAL C O doub N N 364
VAL C OXT sing N N 365
VAL CB CG1 sing N N 366
VAL CB CG2 sing N N 367
VAL CB HB sing N N 368
VAL CG1 HG11 sing N N 369
VAL CG1 HG12 sing N N 370
VAL CG1 HG13 sing N N 371
VAL CG2 HG21 sing N N 372
VAL CG2 HG22 sing N N 373
VAL CG2 HG23 sing N N 374
VAL OXT HXT sing N N 375
#
_atom_sites.entry_id 6LYZ
_atom_sites.fract_transf_matrix[1][1] .012642
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.000000
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] .012642
_atom_sites.fract_transf_matrix[2][3] 0.000000
_atom_sites.fract_transf_matrix[3][1] 0.000000
_atom_sites.fract_transf_matrix[3][2] 0.000000
_atom_sites.fract_transf_matrix[3][3] .026385
_atom_sites.fract_transf_vector[1] 0.000000
_atom_sites.fract_transf_vector[2] 0.000000
_atom_sites.fract_transf_vector[3] 0.000000
#
loop_
_atom_sites_footnote.id
_atom_sites_footnote.text
1 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF TYR 53, N OF LEU 56, OG OF SER 91'
2 'POSSIBLE HYDROGEN BONDS TO HOH 44, HOH 61, CARBONYL OF ASP 87, N AND OG OF SER 91'
3 'POSSIBLE HYDROGEN BONDS TO HOH 4, NZ OF LYS 1, CARBONYL OF VAL 2, OE1 OF GLU 7'
4 'POSSIBLE HYDROGEN BONDS TO HOH 3, HOH 40, OE OF GLU 7 POSSIBLE HYDROGEN BOND TO NE OF ARG 5'
5 'POSSIBLE HYDROGEN BONDS TO NE OF ARG 14, CARBONYL OF ARG 128, HOH 40'
6 'POSSIBLE HYDROGEN BONDS TO NZ OF LYS 33, NE OF ARG 73, HOH 40'
7 'POSSIBLE HYDROGEN BONDS TO CARBONYLS OF ILE 124, CYS 127, HOH 39'
8 'POSSIBLE HYDROGEN BONDS TO OD1 OF ASP 48, N OF GLY 126'
9 'POSSIBLE HYDROGEN BOND TO NE OF ARG 61'
10 'POSSIBLE HYDROGEN BOND TO NE OF ARG 5'
11 'POSSIBLE HYDROGEN BOND TO N OF CYS 6'
12 'POSSIBLE HYDROGEN BOND TO NE OF ARG 14'
13 'POSSIBLE HYDROGEN BOND TO OG OF SER 24'
14 'POSSIBLE HYDROGEN BOND TO AMIDE OF GLN 121'
15 'POSSIBLE HYDROGEN BONDS TO HOH 24A, AMIDE OF GLN 121'
16 'POSSIBLE HYDROGEN BOND TO OD OF ASP 119'
17 'POSSIBLE HYDROGEN BOND TO HOH 35, NEAR NE1 OF TRP 123'
18 'POSSIBLE HYDROGEN BONDS TO N OF TYR 23, ND2 OF ASN 27, NE OF ARG 114'
19 'POSSIBLE HYDROGEN BOND TO ND2 OF ASN 37'
20 'POSSIBLE HYDROGEN BOND TO CARBONYL OF GLY 67, AND NEAR VAL 2'
21 'POSSIBLE HYDROGEN BONDS TO N OF LYS 1, OG OF SER 86, HOH 34 PRO 79G'
22 'POSSIBLE HYDROGEN BONDS TO N OF LYS 1, OD1 OF ASN 39, OE1 OF GLN 41, HOH 22 COG 66'
23 'POSSIBLE HYDROGEN BOND TO HOH 21 OD 65G'
24 'POSSIBLE HYDROGEN BONDS TO OG OF SER 24, N OF GLY 26'
25 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF THR 118, N OF VAL 120, HOH 24A'
26 'POSSIBLE HYDROGEN BONDS TO HOH 14, HOH 24'
27 'POSSIBLE HYDROGEN BONDS TO HOH 26, NE OF ARG 114'
28 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF ARG 114, HOH 25, HOH 35'
29 'POSSIBLE HYDROGEN BONDS TO HOH 28, CARBONYL OF PHE 34 COE 22'
30 'POSSIBLE HYDROGEN BONDS TO HOH 27, HOH 29 NODE 19'
31 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLU 35, HOH 28, HOH 30, HOH 31'
32 'POSSIBLE HYDROGEN BONDS TO HOH 29, HOH 32 NEH G68'
33 'POSSIBLE HYDROGEN BONDS TO ND2 OF ASN 44, OE1 OF GLN 57, HOH 29'
34 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF SER 36, ND2 OF ASN 39, HOH 30, HOH 33 G68'
35 'POSSIBLE HYDROGEN BONDS TO ND2 OF ASN 37, HOH 32 G67'
36 'POSSIBLE HYDROGEN BOND TO HOH 20, NEAR OG OF SER 26'
37 'POSSIBLE HYDROGEN BONDS TO HOH 16, HOH 26, HOH 55 E116'
38 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF PHE 34, NH1 OF ARG 114 E22'
39 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLN 41, NE OF ARG 68 OEHG53'
40 'POSSIBLE HYDROGEN BONDS TO OG1 OF THR 40, CARBONYL OF LEU 84, OG OF SER 86 N86'
41 'POSSIBLE HYDROGEN BONDS TO HOH 7, HOH 40, NE OF ARG 14'
42 'POSSIBLE HYDROGEN BONDS TO HOH 4, HOH 5, HOH 6, HOH 39, HOH 41, ND1 OF HIS 15'
43 'POSSIBLE HYDROGEN BONDS TO HOH 40, NE OF ARG 14, OD2 OF ASP 87'
44 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF LYS 13, N OF ASP 18, HOH 63'
45 'POSSIBLE HYDROGEN BONDS TO CARBONYLS OF LEU 83, SER 85'
46 'POSSIBLE HYDROGEN BONDS TO N OF ALA 110, ND2 OF ASN 113, HOH 47 HOH 32'
47 'POSSIBLE HYDROGEN BOND TO OD1 OF ASN 113'
48 'POSSIBLE HYDROGEN BONDS TO HOH 45, HOH 48'
49 'POSSIBLE HYDROGEN BONDS TO HOH 47, OE1 OF GLU 35, HOH 58, HOH 59'
50 'POSSIBLE HYDROGEN BONDS TO N OF GLU 7, N OF THR 118'
51 'POSSIBLE HYDROGEN BONDS TO OG OF SER 85, HOH 51, HOH 66'
52 'POSSIBLE HYDROGEN BOND TO HOH 50'
53 'POSSIBLE HYDROGEN BOND TO HOH 53'
54 'POSSIBLE HYDROGEN BOND TO HOH 52'
55 'POSSIBLE HYDROGEN BOND TO HOH 35'
56 'POSSIBLE HYDROGEN BOND TO NE OF ARG 14'
57 'POSSIBLE HYDROGEN BONDS TO HOH 57A, CARBONYLS OF ARG 14, HIS 15'
58 'POSSIBLE HYDROGEN BOND TO HOH 57'
59 'POSSIBLE HYDROGEN BONDS TO HOH 48, OD2 OF ASP 52'
60 'POSSIBLE HYDROGEN BONDS TO HOH 48, HOH 60'
61 'POSSIBLE HYDROGEN BOND TO HOH 59'
62 'POSSIBLE HYDROGEN BONDS TO HOH 2, OG OF SER 85, CARBONYL OF ASP 87'
63 'POSSIBLE HYDROGEN BOND TO OG1 OF THR 89'
64 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLY 16, HOH 43'
65 'POSSIBLE HYDROGEN BONDS TO HOH 65, N OF ARG 45'
66 'POSSIBLE HYDROGEN BONDS TO HOH 64, CARBONYL OF ARG 45'
67 'POSSIBLE HYDROGEN BOND TO HOH 50'
68 'POSSIBLE HYDROGEN BONDS TO HOH 67A, HOH 68, HOH 69, HOH 70 CARBONYL OF GLN 57'
69 'POSSIBLE HYDROGEN BONDS TO HOH 67, HOH 68, HOH 70'
70 'POSSIBLE HYDROGEN BONDS TO HOH 67, HOH 67A, CARBONYL OF ALA 107'
71 'POSSIBLE HYDROGEN BONDS TO HOH 67, N OF VAL 109'
72 'POSSIBLE HYDROGEN BONDS TO HOH 67, HOH 67A, OD1 AND OD2 OF ASP 52'
73 'POSSIBLE HYDROGEN BOND TO OD1 OF ASN 46'
74 'POSSIBLE HYDROGEN BOND TO CARBONYL OF ASN 46'
75 'POSSIBLE HYDROGEN BOND TO NZ OF LYS 96, HOH 75'
76 'POSSIBLE HYDROGEN BOND TO HOH 73'
77 'POSSIBLE HYDROGEN BOND TO N OF ASN 59'
78 'EXTENDED DENSITY NEAR CLEFT'
79 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF GLY 49, OG1 OF THR 51, OG OF SER 60, ND2 OF ASP 66, NE OF ARG 68'
80 ?
81 'NO CONTACT'
82 'POSSIBLE HYDROGEN BONDS TO CARBONYL OF ILE 98, N OF GLY 102, N OF ASN 103'
83 'POSSIBLE HYDROGEN BOND TO OD2 OF ASN 103, HOH 95'
84 'POSSIBLE HYDROGEN BOND TO CARBONYL OF THR 47'
85 'POSSIBLE HYDROGEN BONDS TO NE OF ARG 45, CARBONYL OF ASP 48, CARBONYL OF ARG 68'
86 'POSSIBLE HYDROGEN BONDS TO OH OF TYR 20, OG OF SER 100'
87 ?
88 'POSSIBLE HYDROGEN BONDS TO NE OF ARG 21, OG OF SER 100'
89 'ON TWO-FOLD AXIS'
90 'POSSIBLE HYDROGEN BONDS TO HOH 94, NE1 OF TRP 62, HOH 95'
91 'POSSIBLE HYDROGEN BONDS TO HOH 93, NE OF ARG 61'
92 'POSSIBLE HYDROGEN BONDS TO HOH 82, HOH 93'
93 'POSSIBLE HYDROGEN BONDS TO OD1 OF ASN 65, N AND CARBONYL OF THR 69, OG OF SER 72, NEAR BAD PATCH'
94 'POSSIBLE HYDROGEN BOND TO CARBONYL OF CYS 76'
95 'POSSIBLE HYDROGEN BOND TO NE OF ARG 61'
96 'POSSIBLE HYDROGEN BOND TO HOH 100'
97 'POSSIBLE HYDROGEN BONDS TO HOH 99, HOH 101, HOH 102'
98 'POSSIBLE HYDROGEN BOND TO HOH 100'
99 'POSSIBLE HYDROGEN BONDS TO HOH 100, HOH 103'
100 'POSSIBLE HYDROGEN BONDS TO HOH 102, HOH 104'
101 'POSSIBLE HYDROGEN BOND TO HOH 103'
#
loop_
_atom_type.symbol
C
N
O
S
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_comp_id
_atom_site.auth_asym_id
_atom_site.auth_atom_id
_atom_site.pdbx_PDB_model_num
ATOM 1 N N . LYS A 1 1 ? 3.287 10.092 10.329 1.00 5.89 ? 1 LYS A N 1
ATOM 2 C CA . LYS A 1 1 ? 2.445 10.457 9.182 1.00 8.16 ? 1 LYS A CA 1
ATOM 3 C C . LYS A 1 1 ? 2.500 11.978 9.038 1.00 8.04 ? 1 LYS A C 1
ATOM 4 O O . LYS A 1 1 ? 2.588 12.719 10.041 1.00 7.07 ? 1 LYS A O 1
ATOM 5 C CB . LYS A 1 1 ? 1.006 9.995 9.385 1.00 3.88 ? 1 LYS A CB 1
ATOM 6 C CG . LYS A 1 1 ? 0.016 10.546 8.377 1.00 3.81 ? 1 LYS A CG 1
ATOM 7 C CD . LYS A 1 1 ? -1.404 10.093 8.699 1.00 2.91 ? 1 LYS A CD 1
ATOM 8 C CE . LYS A 1 1 ? -2.269 10.030 7.451 1.00 3.97 ? 1 LYS A CE 1
ATOM 9 N NZ . LYS A 1 1 ? -3.559 9.362 7.735 1.00 2.08 ? 1 LYS A NZ 1
ATOM 10 N N . VAL A 1 2 ? 2.441 12.404 7.789 1.00 8.75 ? 2 VAL A N 1
ATOM 11 C CA . VAL A 1 2 ? 2.396 13.826 7.425 1.00 9.16 ? 2 VAL A CA 1
ATOM 12 C C . VAL A 1 2 ? 1.003 14.071 6.846 1.00 6.43 ? 2 VAL A C 1
ATOM 13 O O . VAL A 1 2 ? 0.719 13.722 5.679 1.00 4.91 ? 2 VAL A O 1
ATOM 14 C CB . VAL A 1 2 ? 3.509 14.142 6.435 1.00 7.06 ? 2 VAL A CB 1
ATOM 15 C CG1 . VAL A 1 2 ? 3.490 15.586 5.874 1.00 6.53 ? 2 VAL A CG1 1
ATOM 16 C CG2 . VAL A 1 2 ? 4.864 13.746 6.959 1.00 6.53 ? 2 VAL A CG2 1
ATOM 17 N N . PHE A 1 3 ? 0.170 14.674 7.679 1.00 4.25 ? 3 PHE A N 1
ATOM 18 C CA . PHE A 1 3 ? -1.200 15.052 7.311 1.00 7.49 ? 3 PHE A CA 1
ATOM 19 C C . PHE A 1 3 ? -1.320 16.157 6.264 1.00 9.11 ? 3 PHE A C 1
ATOM 20 O O . PHE A 1 3 ? -0.422 17.016 6.128 1.00 9.90 ? 3 PHE A O 1
ATOM 21 C CB . PHE A 1 3 ? -1.944 15.502 8.553 1.00 6.65 ? 3 PHE A CB 1
ATOM 22 C CG . PHE A 1 3 ? -2.576 14.509 9.484 1.00 6.92 ? 3 PHE A CG 1
ATOM 23 C CD1 . PHE A 1 3 ? -3.879 14.182 9.312 1.00 5.76 ? 3 PHE A CD1 1
ATOM 24 C CD2 . PHE A 1 3 ? -1.854 13.862 10.454 1.00 5.12 ? 3 PHE A CD2 1
ATOM 25 C CE1 . PHE A 1 3 ? -4.533 13.235 10.153 1.00 6.10 ? 3 PHE A CE1 1
ATOM 26 C CE2 . PHE A 1 3 ? -2.511 12.876 11.267 1.00 7.79 ? 3 PHE A CE2 1
ATOM 27 C CZ . PHE A 1 3 ? -3.823 12.611 11.125 1.00 6.20 ? 3 PHE A CZ 1
ATOM 28 N N . GLY A 1 4 ? -2.434 16.109 5.552 1.00 6.26 ? 4 GLY A N 1
ATOM 29 C CA . GLY A 1 4 ? -2.797 17.128 4.559 1.00 3.25 ? 4 GLY A CA 1
ATOM 30 C C . GLY A 1 4 ? -3.512 18.199 5.385 1.00 8.37 ? 4 GLY A C 1
ATOM 31 O O . GLY A 1 4 ? -4.153 17.897 6.414 1.00 7.03 ? 4 GLY A O 1
ATOM 32 N N . ARG A 1 5 ? -3.384 19.426 4.904 1.00 5.92 ? 5 ARG A N 1
ATOM 33 C CA . ARG A 1 5 ? -3.979 20.606 5.546 1.00 9.92 ? 5 ARG A CA 1
ATOM 34 C C . ARG A 1 5 ? -5.429 20.277 5.903 1.00 6.90 ? 5 ARG A C 1
ATOM 35 O O . ARG A 1 5 ? -5.819 20.286 7.091 1.00 6.48 ? 5 ARG A O 1
ATOM 36 C CB . ARG A 1 5 ? -3.936 21.832 4.613 1.00 5.72 ? 5 ARG A CB 1
ATOM 37 C CG . ARG A 1 5 ? -4.776 23.030 5.096 1.00 5.85 ? 5 ARG A CG 1
ATOM 38 C CD . ARG A 1 5 ? -4.600 24.202 4.151 1.00 4.80 ? 5 ARG A CD 1
ATOM 39 N NE . ARG A 1 5 ? -5.720 24.288 3.199 1.00 7.54 ? 5 ARG A NE 1
ATOM 40 C CZ . ARG A 1 5 ? -6.899 24.879 3.491 1.00 2.10 ? 5 ARG A CZ 1
ATOM 41 N NH1 . ARG A 1 5 ? -7.401 24.838 4.733 1.00 4.85 ? 5 ARG A NH1 1
ATOM 42 N NH2 . ARG A 1 5 ? -7.553 25.508 2.531 1.00 4.85 ? 5 ARG A NH2 1
ATOM 43 N N . CYS A 1 6 ? -6.190 19.989 4.859 1.00 4.10 ? 6 CYS A N 1
ATOM 44 C CA . CYS A 1 6 ? -7.588 19.557 4.979 1.00 7.38 ? 6 CYS A CA 1
ATOM 45 C C . CYS A 1 6 ? -7.979 18.286 5.734 1.00 7.85 ? 6 CYS A C 1
ATOM 46 O O . CYS A 1 6 ? -9.009 18.248 6.442 1.00 3.09 ? 6 CYS A O 1
ATOM 47 C CB . CYS A 1 6 ? -8.281 19.722 3.493 1.00 8.09 ? 6 CYS A CB 1
ATOM 48 S SG . CYS A 1 6 ? -9.062 21.202 2.777 1.00 9.87 ? 6 CYS A SG 1
ATOM 49 N N . GLU A 1 7 ? -7.139 17.278 5.565 1.00 8.51 ? 7 GLU A N 1
ATOM 50 C CA . GLU A 1 7 ? -7.298 15.981 6.233 1.00 8.02 ? 7 GLU A CA 1
ATOM 51 C C . GLU A 1 7 ? -7.220 16.067 7.758 1.00 8.57 ? 7 GLU A C 1
ATOM 52 O O . GLU A 1 7 ? -8.010 15.426 8.481 1.00 3.39 ? 7 GLU A O 1
ATOM 53 C CB . GLU A 1 7 ? -6.197 14.974 5.798 1.00 6.73 ? 7 GLU A CB 1
ATOM 54 C CG . GLU A 1 7 ? -6.331 13.531 6.327 1.00 5.42 ? 7 GLU A CG 1
ATOM 55 C CD . GLU A 1 7 ? -5.109 12.590 6.005 1.00 3.74 ? 7 GLU A CD 1
ATOM 56 O OE1 . GLU A 1 7 ? -4.252 13.263 5.433 1.00 5.01 ? 7 GLU A OE1 1
ATOM 57 O OE2 . GLU A 1 7 ? -5.112 11.432 6.299 1.00 5.01 ? 7 GLU A OE2 1
ATOM 58 N N . LEU A 1 8 ? -6.267 16.871 8.205 1.00 8.39 ? 8 LEU A N 1
ATOM 59 C CA . LEU A 1 8 ? -6.065 17.161 9.628 1.00 9.11 ? 8 LEU A CA 1
ATOM 60 C C . LEU A 1 8 ? -7.166 18.027 10.242 1.00 11.92 ? 8 LEU A C 1
ATOM 61 O O . LEU A 1 8 ? -7.585 17.812 11.399 1.00 7.92 ? 8 LEU A O 1
ATOM 62 C CB . LEU A 1 8 ? -4.721 17.886 9.834 1.00 8.41 ? 8 LEU A CB 1
ATOM 63 C CG . LEU A 1 8 ? -4.366 18.337 11.235 1.00 5.23 ? 8 LEU A CG 1
ATOM 64 C CD1 . LEU A 1 8 ? -4.134 17.129 12.110 1.00 4.96 ? 8 LEU A CD1 1
ATOM 65 C CD2 . LEU A 1 8 ? -3.132 19.205 11.216 1.00 4.96 ? 8 LEU A CD2 1
ATOM 66 N N . ALA A 1 9 ? -7.610 18.984 9.442 1.00 8.16 ? 9 ALA A N 1
ATOM 67 C CA . ALA A 1 9 ? -8.681 19.915 9.821 1.00 6.94 ? 9 ALA A CA 1
ATOM 68 C C . ALA A 1 9 ? -9.827 18.969 10.168 1.00 7.38 ? 9 ALA A C 1
ATOM 69 O O . ALA A 1 9 ? -10.361 18.990 11.298 1.00 5.52 ? 9 ALA A O 1
ATOM 70 C CB . ALA A 1 9 ? -9.164 20.763 8.633 1.00 5.53 ? 9 ALA A CB 1
ATOM 71 N N . ALA A 1 10 ? -10.175 18.158 9.181 1.00 7.04 ? 10 ALA A N 1
ATOM 72 C CA . ALA A 1 10 ? -11.227 17.143 9.311 1.00 7.96 ? 10 ALA A CA 1
ATOM 73 C C . ALA A 1 10 ? -11.176 16.305 10.589 1.00 7.35 ? 10 ALA A C 1
ATOM 74 O O . ALA A 1 10 ? -12.198 16.134 11.289 1.00 4.77 ? 10 ALA A O 1
ATOM 75 C CB . ALA A 1 10 ? -11.035 16.160 8.147 1.00 3.87 ? 10 ALA A CB 1
ATOM 76 N N . ALA A 1 11 ? -9.980 15.811 10.862 1.00 11.08 ? 11 ALA A N 1
ATOM 77 C CA . ALA A 1 11 ? -9.710 14.962 12.030 1.00 12.72 ? 11 ALA A CA 1
ATOM 78 C C . ALA A 1 11 ? -9.785 15.588 13.423 1.00 5.13 ? 11 ALA A C 1
ATOM 79 O O . ALA A 1 11 ? -10.251 14.950 14.392 1.00 7.19 ? 11 ALA A O 1
ATOM 80 C CB . ALA A 1 11 ? -8.262 14.485 11.851 1.00 7.11 ? 11 ALA A CB 1
ATOM 81 N N . MET A 1 12 ? -9.329 16.826 13.485 1.00 8.97 ? 12 MET A N 1
ATOM 82 C CA . MET A 1 12 ? -9.312 17.616 14.723 1.00 9.03 ? 12 MET A CA 1
ATOM 83 C C . MET A 1 12 ? -10.756 17.953 15.082 1.00 7.30 ? 12 MET A C 1
ATOM 84 O O . MET A 1 12 ? -11.133 17.990 16.273 1.00 5.40 ? 12 MET A O 1
ATOM 85 C CB . MET A 1 12 ? -8.477 18.904 14.518 1.00 9.07 ? 12 MET A CB 1
ATOM 86 C CG . MET A 1 12 ? -6.997 18.590 14.466 1.00 6.16 ? 12 MET A CG 1
ATOM 87 S SD . MET A 1 12 ? -6.008 20.077 14.384 1.00 13.34 ? 12 MET A SD 1
ATOM 88 C CE . MET A 1 12 ? -6.223 20.649 16.046 1.00 2.48 ? 12 MET A CE 1
ATOM 89 N N . LYS A 1 13 ? -11.532 18.187 14.036 1.00 7.03 ? 13 LYS A N 1
ATOM 90 C CA . LYS A 1 13 ? -12.968 18.474 14.148 1.00 5.87 ? 13 LYS A CA 1
ATOM 91 C C . LYS A 1 13 ? -13.675 17.265 14.762 1.00 7.75 ? 13 LYS A C 1
ATOM 92 O O . LYS A 1 13 ? -14.398 17.386 15.774 1.00 11.40 ? 13 LYS A O 1
ATOM 93 C CB . LYS A 1 13 ? -13.578 18.782 12.785 1.00 9.06 ? 13 LYS A CB 1
ATOM 94 C CG . LYS A 1 13 ? -14.585 19.917 12.784 1.00 1.97 ? 13 LYS A CG 1
ATOM 95 C CD . LYS A 1 13 ? -15.649 19.703 11.711 1.00 4.38 ? 13 LYS A CD 1
ATOM 96 C CE . LYS A 1 13 ? -16.990 20.284 12.131 1.00 7.61 ? 13 LYS A CE 1
ATOM 97 N NZ . LYS A 1 13 ? -18.063 19.857 11.205 1.00 3.21 ? 13 LYS A NZ 1
ATOM 98 N N . ARG A 1 14 ? -13.442 16.126 14.130 1.00 4.70 ? 14 ARG A N 1
ATOM 99 C CA . ARG A 1 14 ? -14.069 14.856 14.511 1.00 5.29 ? 14 ARG A CA 1
ATOM 100 C C . ARG A 1 14 ? -13.738 14.623 15.986 1.00 3.62 ? 14 ARG A C 1
ATOM 101 O O . ARG A 1 14 ? -14.578 14.120 16.763 1.00 6.44 ? 14 ARG A O 1
ATOM 102 C CB . ARG A 1 14 ? -13.543 13.693 13.646 1.00 4.14 ? 14 ARG A CB 1
ATOM 103 C CG . ARG A 1 14 ? -14.603 12.632 13.292 1.00 2.51 ? 14 ARG A CG 1
ATOM 104 C CD . ARG A 1 14 ? -14.529 11.475 14.269 1.00 6.09 ? 14 ARG A CD 1
ATOM 105 N NE . ARG A 1 14 ? -13.260 10.743 14.128 1.00 2.95 ? 14 ARG A NE 1
ATOM 106 C CZ . ARG A 1 14 ? -12.936 9.668 14.879 1.00 5.57 ? 14 ARG A CZ 1
ATOM 107 N NH1 . ARG A 1 14 ? -13.592 9.402 16.018 1.00 4.03 ? 14 ARG A NH1 1
ATOM 108 N NH2 . ARG A 1 14 ? -11.963 8.873 14.472 1.00 4.03 ? 14 ARG A NH2 1
ATOM 109 N N . HIS A 1 15 ? -12.517 15.001 16.333 1.00 6.42 ? 15 HIS A N 1
ATOM 110 C CA . HIS A 1 15 ? -12.027 14.963 17.717 1.00 5.25 ? 15 HIS A CA 1
ATOM 111 C C . HIS A 1 15 ? -12.439 16.053 18.704 1.00 7.84 ? 15 HIS A C 1
ATOM 112 O O . HIS A 1 15 ? -11.863 16.176 19.807 1.00 3.93 ? 15 HIS A O 1
ATOM 113 C CB . HIS A 1 15 ? -10.500 14.983 17.698 1.00 5.38 ? 15 HIS A CB 1
ATOM 114 C CG . HIS A 1 15 ? -10.099 13.531 17.614 1.00 6.73 ? 15 HIS A CG 1
ATOM 115 N ND1 . HIS A 1 15 ? -9.925 12.883 16.401 1.00 5.16 ? 15 HIS A ND1 1
ATOM 116 C CD2 . HIS A 1 15 ? -9.867 12.602 18.576 1.00 6.16 ? 15 HIS A CD2 1
ATOM 117 C CE1 . HIS A 1 15 ? -9.607 11.625 16.639 1.00 4.83 ? 15 HIS A CE1 1
ATOM 118 N NE2 . HIS A 1 15 ? -9.545 11.445 17.939 1.00 5.50 ? 15 HIS A NE2 1
ATOM 119 N N . GLY A 1 16 ? -13.435 16.816 18.281 1.00 7.58 ? 16 GLY A N 1
ATOM 120 C CA . GLY A 1 16 ? -14.018 17.896 19.087 1.00 2.07 ? 16 GLY A CA 1
ATOM 121 C C . GLY A 1 16 ? -13.264 19.180 19.436 1.00 5.74 ? 16 GLY A C 1
ATOM 122 O O . GLY A 1 16 ? -13.628 19.904 20.388 1.00 5.97 ? 16 GLY A O 1
ATOM 123 N N . LEU A 1 17 ? -12.229 19.430 18.649 1.00 8.86 ? 17 LEU A N 1
ATOM 124 C CA . LEU A 1 17 ? -11.404 20.640 18.766 1.00 7.33 ? 17 LEU A CA 1
ATOM 125 C C . LEU A 1 17 ? -11.808 21.993 18.180 1.00 8.84 ? 17 LEU A C 1
ATOM 126 O O . LEU A 1 17 ? -11.257 23.050 18.558 1.00 7.07 ? 17 LEU A O 1
ATOM 127 C CB . LEU A 1 17 ? -10.022 20.399 18.129 1.00 6.46 ? 17 LEU A CB 1
ATOM 128 C CG . LEU A 1 17 ? -8.921 19.855 19.012 1.00 8.47 ? 17 LEU A CG 1
ATOM 129 C CD1 . LEU A 1 17 ? -7.645 19.743 18.212 1.00 4.23 ? 17 LEU A CD1 1
ATOM 130 C CD2 . LEU A 1 17 ? -8.705 20.753 20.205 1.00 4.23 ? 17 LEU A CD2 1
ATOM 131 N N . ASP A 1 18 ? -12.769 21.924 17.272 1.00 8.88 ? 18 ASP A N 1
ATOM 132 C CA . ASP A 1 18 ? -13.365 23.109 16.641 1.00 5.31 ? 18 ASP A CA 1
ATOM 133 C C . ASP A 1 18 ? -14.011 23.782 17.854 1.00 8.68 ? 18 ASP A C 1
ATOM 134 O O . ASP A 1 18 ? -14.854 23.178 18.553 1.00 5.17 ? 18 ASP A O 1
ATOM 135 C CB . ASP A 1 18 ? -14.345 22.666 15.532 1.00 5.62 ? 18 ASP A CB 1
ATOM 136 C CG . ASP A 1 18 ? -14.876 23.849 14.764 1.00 3.49 ? 18 ASP A CG 1
ATOM 137 O OD1 . ASP A 1 18 ? -14.236 24.851 14.498 1.00 2.14 ? 18 ASP A OD1 1
ATOM 138 O OD2 . ASP A 1 18 ? -15.998 23.736 14.352 1.00 2.14 ? 18 ASP A OD2 1
ATOM 139 N N . ASN A 1 19 ? -13.599 25.023 18.067 1.00 2.91 ? 19 ASN A N 1
ATOM 140 C CA . ASN A 1 19 ? -14.080 25.848 19.183 1.00 5.63 ? 19 ASN A CA 1
ATOM 141 C C . ASN A 1 19 ? -13.907 25.450 20.649 1.00 10.55 ? 19 ASN A C 1
ATOM 142 O O . ASN A 1 19 ? -14.552 26.022 21.553 1.00 3.45 ? 19 ASN A O 1
ATOM 143 C CB . ASN A 1 19 ? -15.602 26.068 19.046 1.00 4.15 ? 19 ASN A CB 1
ATOM 144 C CG . ASN A 1 19 ? -15.929 26.923 17.849 1.00 3.82 ? 19 ASN A CG 1
ATOM 145 O OD1 . ASN A 1 19 ? -15.310 28.166 17.816 1.00 2.46 ? 19 ASN A OD1 1
ATOM 146 N ND2 . ASN A 1 19 ? -16.720 26.622 16.972 1.00 2.46 ? 19 ASN A ND2 1
ATOM 147 N N . TYR A 1 20 ? -13.032 24.476 20.845 1.00 8.02 ? 20 TYR A N 1
ATOM 148 C CA . TYR A 1 20 ? -12.724 23.927 22.172 1.00 4.63 ? 20 TYR A CA 1
ATOM 149 C C . TYR A 1 20 ? -12.155 25.198 22.804 1.00 10.40 ? 20 TYR A C 1
ATOM 150 O O . TYR A 1 20 ? -11.274 25.868 22.223 1.00 5.12 ? 20 TYR A O 1
ATOM 151 C CB . TYR A 1 20 ? -11.765 22.735 22.006 1.00 6.49 ? 20 TYR A CB 1
ATOM 152 C CG . TYR A 1 20 ? -11.572 22.207 23.435 1.00 7.81 ? 20 TYR A CG 1
ATOM 153 C CD1 . TYR A 1 20 ? -12.603 21.432 23.998 1.00 3.62 ? 20 TYR A CD1 1
ATOM 154 C CD2 . TYR A 1 20 ? -10.471 22.536 24.179 1.00 5.41 ? 20 TYR A CD2 1
ATOM 155 C CE1 . TYR A 1 20 ? -12.436 20.936 25.358 1.00 4.65 ? 20 TYR A CE1 1
ATOM 156 C CE2 . TYR A 1 20 ? -10.298 22.057 25.513 1.00 3.82 ? 20 TYR A CE2 1
ATOM 157 C CZ . TYR A 1 20 ? -11.337 21.291 26.058 1.00 3.62 ? 20 TYR A CZ 1
ATOM 158 O OH . TYR A 1 20 ? -11.189 20.843 27.354 1.00 7.77 ? 20 TYR A OH 1
ATOM 159 N N . ARG A 1 21 ? -12.673 25.493 23.987 1.00 8.37 ? 21 ARG A N 1
ATOM 160 C CA . ARG A 1 21 ? -12.261 26.661 24.776 1.00 5.84 ? 21 ARG A CA 1
ATOM 161 C C . ARG A 1 21 ? -12.277 28.006 24.048 1.00 6.47 ? 21 ARG A C 1
ATOM 162 O O . ARG A 1 21 ? -11.682 29.000 24.518 1.00 8.33 ? 21 ARG A O 1
ATOM 163 C CB . ARG A 1 21 ? -10.823 26.497 25.309 1.00 4.73 ? 21 ARG A CB 1
ATOM 164 C CG . ARG A 1 21 ? -10.717 25.690 26.617 1.00 5.83 ? 21 ARG A CG 1
ATOM 165 C CD . ARG A 1 21 ? -11.771 26.155 27.602 1.00 4.50 ? 21 ARG A CD 1
ATOM 166 N NE . ARG A 1 21 ? -11.453 25.706 28.967 1.00 2.41 ? 21 ARG A NE 1
ATOM 167 C CZ . ARG A 1 21 ? -10.858 26.496 29.888 1.00 4.49 ? 21 ARG A CZ 1
ATOM 168 N NH1 . ARG A 1 21 ? -10.400 27.712 29.558 1.00 3.53 ? 21 ARG A NH1 1
ATOM 169 N NH2 . ARG A 1 21 ? -10.740 26.055 31.127 1.00 3.53 ? 21 ARG A NH2 1
ATOM 170 N N . GLY A 1 22 ? -12.965 28.001 22.918 1.00 8.36 ? 22 GLY A N 1
ATOM 171 C CA . GLY A 1 22 ? -13.140 29.194 22.079 1.00 6.98 ? 22 GLY A CA 1
ATOM 172 C C . GLY A 1 22 ? -12.179 29.513 20.934 1.00 7.65 ? 22 GLY A C 1
ATOM 173 O O . GLY A 1 22 ? -12.180 30.635 20.384 1.00 6.83 ? 22 GLY A O 1
ATOM 174 N N . TYR A 1 23 ? -11.383 28.508 20.602 1.00 5.84 ? 23 TYR A N 1
ATOM 175 C CA . TYR A 1 23 ? -10.435 28.571 19.482 1.00 8.42 ? 23 TYR A CA 1
ATOM 176 C C . TYR A 1 23 ? -11.080 27.843 18.302 1.00 8.79 ? 23 TYR A C 1
ATOM 177 O O . TYR A 1 23 ? -11.314 26.616 18.351 1.00 8.21 ? 23 TYR A O 1
ATOM 178 C CB . TYR A 1 23 ? -9.108 27.933 19.921 1.00 6.57 ? 23 TYR A CB 1
ATOM 179 C CG . TYR A 1 23 ? -8.475 28.799 21.020 1.00 8.04 ? 23 TYR A CG 1
ATOM 180 C CD1 . TYR A 1 23 ? -7.776 29.955 20.628 1.00 5.75 ? 23 TYR A CD1 1
ATOM 181 C CD2 . TYR A 1 23 ? -8.515 28.428 22.336 1.00 6.17 ? 23 TYR A CD2 1
ATOM 182 C CE1 . TYR A 1 23 ? -7.162 30.779 21.662 1.00 7.27 ? 23 TYR A CE1 1
ATOM 183 C CE2 . TYR A 1 23 ? -7.915 29.227 23.357 1.00 7.04 ? 23 TYR A CE2 1
ATOM 184 C CZ . TYR A 1 23 ? -7.220 30.373 22.948 1.00 6.19 ? 23 TYR A CZ 1
ATOM 185 O OH . TYR A 1 23 ? -6.617 31.138 23.924 1.00 8.33 ? 23 TYR A OH 1
ATOM 186 N N . SER A 1 24 ? -11.345 28.624 17.266 1.00 6.79 ? 24 SER A N 1
ATOM 187 C CA . SER A 1 24 ? -11.779 28.107 15.961 1.00 6.76 ? 24 SER A CA 1
ATOM 188 C C . SER A 1 24 ? -10.834 27.005 15.482 1.00 7.90 ? 24 SER A C 1
ATOM 189 O O . SER A 1 24 ? -9.632 26.991 15.825 1.00 4.41 ? 24 SER A O 1
ATOM 190 C CB . SER A 1 24 ? -11.808 29.220 14.937 1.00 6.05 ? 24 SER A CB 1
ATOM 191 O OG . SER A 1 24 ? -10.798 29.060 13.944 1.00 6.36 ? 24 SER A OG 1
ATOM 192 N N . LEU A 1 25 ? -11.406 26.110 14.692 1.00 9.58 ? 25 LEU A N 1
ATOM 193 C CA . LEU A 1 25 ? -10.673 24.992 14.084 1.00 5.23 ? 25 LEU A CA 1
ATOM 194 C C . LEU A 1 25 ? -9.360 25.444 13.450 1.00 8.56 ? 25 LEU A C 1
ATOM 195 O O . LEU A 1 25 ? -8.315 24.771 13.585 1.00 5.58 ? 25 LEU A O 1
ATOM 196 C CB . LEU A 1 25 ? -11.540 24.319 13.002 1.00 7.09 ? 25 LEU A CB 1
ATOM 197 C CG . LEU A 1 25 ? -11.381 22.827 12.790 1.00 8.08 ? 25 LEU A CG 1
ATOM 198 C CD1 . LEU A 1 25 ? -12.160 22.405 11.567 1.00 5.22 ? 25 LEU A CD1 1
ATOM 199 C CD2 . LEU A 1 25 ? -9.924 22.468 12.620 1.00 5.22 ? 25 LEU A CD2 1
ATOM 200 N N . GLY A 1 26 ? -9.445 26.582 12.775 1.00 6.38 ? 26 GLY A N 1
ATOM 201 C CA . GLY A 1 26 ? -8.312 27.181 12.063 1.00 10.46 ? 26 GLY A CA 1
ATOM 202 C C . GLY A 1 26 ? -7.108 27.500 12.950 1.00 4.01 ? 26 GLY A C 1
ATOM 203 O O . GLY A 1 26 ? -5.941 27.389 12.517 1.00 8.48 ? 26 GLY A O 1
ATOM 204 N N . ASN A 1 27 ? -7.428 27.884 14.175 1.00 10.78 ? 27 ASN A N 1
ATOM 205 C CA . ASN A 1 27 ? -6.430 28.273 15.179 1.00 6.39 ? 27 ASN A CA 1
ATOM 206 C C . ASN A 1 27 ? -5.537 27.059 15.431 1.00 7.81 ? 27 ASN A C 1
ATOM 207 O O . ASN A 1 27 ? -4.313 27.191 15.646 1.00 7.14 ? 27 ASN A O 1
ATOM 208 C CB . ASN A 1 27 ? -7.147 28.740 16.462 1.00 6.98 ? 27 ASN A CB 1
ATOM 209 C CG . ASN A 1 27 ? -7.357 30.231 16.463 1.00 7.45 ? 27 ASN A CG 1
ATOM 210 O OD1 . ASN A 1 27 ? -6.209 30.997 16.609 1.00 7.95 ? 27 ASN A OD1 1
ATOM 211 N ND2 . ASN A 1 27 ? -8.442 30.780 16.404 1.00 7.95 ? 27 ASN A ND2 1
ATOM 212 N N . TRP A 1 28 ? -6.177 25.902 15.390 1.00 10.07 ? 28 TRP A N 1
ATOM 213 C CA . TRP A 1 28 ? -5.505 24.609 15.559 1.00 9.13 ? 28 TRP A CA 1
ATOM 214 C C . TRP A 1 28 ? -4.665 23.983 14.446 1.00 8.18 ? 28 TRP A C 1
ATOM 215 O O . TRP A 1 28 ? -3.612 23.361 14.704 1.00 8.37 ? 28 TRP A O 1
ATOM 216 C CB . TRP A 1 28 ? -6.554 23.555 15.908 1.00 7.06 ? 28 TRP A CB 1
ATOM 217 C CG . TRP A 1 28 ? -7.269 23.840 17.280 1.00 6.17 ? 28 TRP A CG 1
ATOM 218 C CD1 . TRP A 1 28 ? -8.523 24.250 17.513 1.00 5.80 ? 28 TRP A CD1 1
ATOM 219 C CD2 . TRP A 1 28 ? -6.706 23.650 18.543 1.00 5.29 ? 28 TRP A CD2 1
ATOM 220 N NE1 . TRP A 1 28 ? -8.732 24.396 18.940 1.00 8.43 ? 28 TRP A NE1 1
ATOM 221 C CE2 . TRP A 1 28 ? -7.674 23.999 19.529 1.00 6.79 ? 28 TRP A CE2 1
ATOM 222 C CE3 . TRP A 1 28 ? -5.464 23.219 18.944 1.00 8.14 ? 28 TRP A CE3 1
ATOM 223 C CZ2 . TRP A 1 28 ? -7.476 23.935 20.910 1.00 6.38 ? 28 TRP A CZ2 1
ATOM 224 C CZ3 . TRP A 1 28 ? -5.270 23.172 20.340 1.00 5.52 ? 28 TRP A CZ3 1
ATOM 225 C CH2 . TRP A 1 28 ? -6.247 23.476 21.275 1.00 3.75 ? 28 TRP A CH2 1
ATOM 226 N N . VAL A 1 29 ? -5.154 24.171 13.232 1.00 10.45 ? 29 VAL A N 1
ATOM 227 C CA . VAL A 1 29 ? -4.492 23.682 12.017 1.00 5.01 ? 29 VAL A CA 1
ATOM 228 C C . VAL A 1 29 ? -3.253 24.561 11.843 1.00 8.46 ? 29 VAL A C 1
ATOM 229 O O . VAL A 1 29 ? -2.171 24.079 11.444 1.00 9.72 ? 29 VAL A O 1
ATOM 230 C CB . VAL A 1 29 ? -5.451 23.767 10.838 1.00 6.83 ? 29 VAL A CB 1
ATOM 231 C CG1 . VAL A 1 29 ? -4.805 23.514 9.455 1.00 7.13 ? 29 VAL A CG1 1
ATOM 232 C CG2 . VAL A 1 29 ? -6.688 22.937 11.054 1.00 7.13 ? 29 VAL A CG2 1
ATOM 233 N N . CYS A 1 30 ? -3.446 25.833 12.153 1.00 8.74 ? 30 CYS A N 1
ATOM 234 C CA . CYS A 1 30 ? -2.402 26.857 12.026 1.00 5.64 ? 30 CYS A CA 1
ATOM 235 C C . CYS A 1 30 ? -1.220 26.541 12.944 1.00 6.38 ? 30 CYS A C 1
ATOM 236 O O . CYS A 1 30 ? -0.052 26.500 12.500 1.00 9.03 ? 30 CYS A O 1
ATOM 237 C CB . CYS A 1 30 ? -2.789 28.170 12.105 1.00 6.76 ? 30 CYS A CB 1
ATOM 238 S SG . CYS A 1 30 ? -1.561 29.508 11.989 1.00 19.88 ? 30 CYS A SG 1
ATOM 239 N N . ALA A 1 31 ? -1.560 26.319 14.203 1.00 8.62 ? 31 ALA A N 1
ATOM 240 C CA . ALA A 1 31 ? -0.578 26.085 15.269 1.00 5.98 ? 31 ALA A CA 1
ATOM 241 C C . ALA A 1 31 ? 0.250 24.868 14.857 1.00 5.35 ? 31 ALA A C 1
ATOM 242 O O . ALA A 1 31 ? 1.495 24.865 14.970 1.00 7.60 ? 31 ALA A O 1
ATOM 243 C CB . ALA A 1 31 ? -1.290 25.699 16.574 1.00 8.35 ? 31 ALA A CB 1
ATOM 244 N N . ALA A 1 32 ? -0.468 23.864 14.383 1.00 11.37 ? 32 ALA A N 1
ATOM 245 C CA . ALA A 1 32 ? 0.120 22.587 13.962 1.00 6.17 ? 32 ALA A CA 1
ATOM 246 C C . ALA A 1 32 ? 1.052 22.617 12.751 1.00 8.44 ? 32 ALA A C 1
ATOM 247 O O . ALA A 1 32 ? 2.038 21.851 12.676 1.00 5.84 ? 32 ALA A O 1
ATOM 248 C CB . ALA A 1 32 ? -1.064 21.690 13.572 1.00 4.22 ? 32 ALA A CB 1
ATOM 249 N N . LYS A 1 33 ? 0.716 23.508 11.834 1.00 10.59 ? 33 LYS A N 1
ATOM 250 C CA . LYS A 1 33 ? 1.476 23.709 10.595 1.00 6.52 ? 33 LYS A CA 1
ATOM 251 C C . LYS A 1 33 ? 2.877 24.208 10.953 1.00 8.23 ? 33 LYS A C 1
ATOM 252 O O . LYS A 1 33 ? 3.895 23.565 10.619 1.00 6.23 ? 33 LYS A O 1
ATOM 253 C CB . LYS A 1 33 ? 0.788 24.719 9.685 1.00 5.00 ? 33 LYS A CB 1
ATOM 254 C CG . LYS A 1 33 ? 1.691 25.351 8.643 1.00 6.88 ? 33 LYS A CG 1
ATOM 255 C CD . LYS A 1 33 ? 2.002 24.369 7.523 1.00 7.88 ? 33 LYS A CD 1
ATOM 256 C CE . LYS A 1 33 ? 2.857 25.009 6.441 1.00 5.13 ? 33 LYS A CE 1
ATOM 257 N NZ . LYS A 1 33 ? 3.367 23.989 5.500 1.00 5.80 ? 33 LYS A NZ 1
ATOM 258 N N . PHE A 1 34 ? 2.888 25.345 11.630 1.00 7.38 ? 34 PHE A N 1
ATOM 259 C CA . PHE A 1 34 ? 4.120 25.982 12.108 1.00 6.80 ? 34 PHE A CA 1
ATOM 260 C C . PHE A 1 34 ? 4.864 25.384 13.303 1.00 1.66 ? 34 PHE A C 1
ATOM 261 O O . PHE A 1 34 ? 5.969 25.838 13.669 1.00 7.94 ? 34 PHE A O 1
ATOM 262 C CB . PHE A 1 34 ? 3.823 27.421 12.484 1.00 6.21 ? 34 PHE A CB 1
ATOM 263 C CG . PHE A 1 34 ? 3.522 28.104 11.182 1.00 8.91 ? 34 PHE A CG 1
ATOM 264 C CD1 . PHE A 1 34 ? 2.352 28.770 11.043 1.00 4.64 ? 34 PHE A CD1 1
ATOM 265 C CD2 . PHE A 1 34 ? 4.430 28.142 10.155 1.00 5.75 ? 34 PHE A CD2 1
ATOM 266 C CE1 . PHE A 1 34 ? 2.015 29.452 9.839 1.00 6.04 ? 34 PHE A CE1 1
ATOM 267 C CE2 . PHE A 1 34 ? 4.099 28.870 8.963 1.00 8.97 ? 34 PHE A CE2 1
ATOM 268 C CZ . PHE A 1 34 ? 2.905 29.472 8.818 1.00 6.88 ? 34 PHE A CZ 1
ATOM 269 N N . GLU A 1 35 ? 4.235 24.371 13.876 1.00 9.16 ? 35 GLU A N 1
ATOM 270 C CA . GLU A 1 35 ? 4.710 23.725 15.105 1.00 8.15 ? 35 GLU A CA 1
ATOM 271 C C . GLU A 1 35 ? 5.492 22.522 14.577 1.00 6.29 ? 35 GLU A C 1
ATOM 272 O O . GLU A 1 35 ? 6.672 22.311 14.933 1.00 7.55 ? 35 GLU A O 1
ATOM 273 C CB . GLU A 1 35 ? 3.529 23.292 16.018 1.00 6.17 ? 35 GLU A CB 1
ATOM 274 C CG . GLU A 1 35 ? 3.781 23.319 17.539 1.00 1.00 ? 35 GLU A CG 1
ATOM 275 C CD . GLU A 1 35 ? 4.672 24.515 18.041 1.00 6.62 ? 35 GLU A CD 1
ATOM 276 O OE1 . GLU A 1 35 ? 5.840 24.269 17.743 1.00 5.48 ? 35 GLU A OE1 1
ATOM 277 O OE2 . GLU A 1 35 ? 4.202 25.453 18.611 1.00 5.48 ? 35 GLU A OE2 1
ATOM 278 N N . SER A 1 36 ? 4.811 21.766 13.733 1.00 5.51 ? 36 SER A N 1
ATOM 279 C CA . SER A 1 36 ? 5.349 20.531 13.150 1.00 5.96 ? 36 SER A CA 1
ATOM 280 C C . SER A 1 36 ? 5.269 20.152 11.672 1.00 8.94 ? 36 SER A C 1
ATOM 281 O O . SER A 1 36 ? 5.683 19.044 11.266 1.00 9.73 ? 36 SER A O 1
ATOM 282 C CB . SER A 1 36 ? 4.713 19.323 13.800 1.00 6.40 ? 36 SER A CB 1
ATOM 283 O OG . SER A 1 36 ? 3.312 19.255 13.548 1.00 7.12 ? 36 SER A OG 1
ATOM 284 N N . ASN A 1 37 ? 4.739 21.089 10.903 1.00 8.51 ? 37 ASN A N 1
ATOM 285 C CA . ASN A 1 37 ? 4.540 20.923 9.459 1.00 7.02 ? 37 ASN A CA 1
ATOM 286 C C . ASN A 1 37 ? 3.675 19.698 9.166 1.00 7.37 ? 37 ASN A C 1
ATOM 287 O O . ASN A 1 37 ? 3.923 18.949 8.200 1.00 7.84 ? 37 ASN A O 1
ATOM 288 C CB . ASN A 1 37 ? 5.909 20.785 8.761 1.00 5.55 ? 37 ASN A CB 1
ATOM 289 C CG . ASN A 1 37 ? 5.922 21.493 7.434 1.00 8.03 ? 37 ASN A CG 1
ATOM 290 O OD1 . ASN A 1 37 ? 5.145 22.641 7.360 1.00 3.60 ? 37 ASN A OD1 1
ATOM 291 N ND2 . ASN A 1 37 ? 6.506 21.098 6.441 1.00 3.60 ? 37 ASN A ND2 1
ATOM 292 N N . PHE A 1 38 ? 2.674 19.529 10.015 1.00 6.59 ? 38 PHE A N 1
ATOM 293 C CA . PHE A 1 38 ? 1.700 18.438 9.899 1.00 5.20 ? 38 PHE A CA 1
ATOM 294 C C . PHE A 1 38 ? 2.308 17.037 9.941 1.00 4.72 ? 38 PHE A C 1
ATOM 295 O O . PHE A 1 38 ? 1.677 16.048 9.512 1.00 4.43 ? 38 PHE A O 1
ATOM 296 C CB . PHE A 1 38 ? 0.932 18.594 8.602 1.00 7.03 ? 38 PHE A CB 1
ATOM 297 C CG . PHE A 1 38 ? 0.122 19.847 8.439 1.00 6.77 ? 38 PHE A CG 1
ATOM 298 C CD1 . PHE A 1 38 ? -0.399 20.441 9.533 1.00 6.90 ? 38 PHE A CD1 1
ATOM 299 C CD2 . PHE A 1 38 ? -0.039 20.452 7.219 1.00 4.81 ? 38 PHE A CD2 1
ATOM 300 C CE1 . PHE A 1 38 ? -1.163 21.641 9.445 1.00 4.37 ? 38 PHE A CE1 1
ATOM 301 C CE2 . PHE A 1 38 ? -0.772 21.684 7.147 1.00 6.84 ? 38 PHE A CE2 1
ATOM 302 C CZ . PHE A 1 38 ? -1.339 22.228 8.240 1.00 5.94 ? 38 PHE A CZ 1
ATOM 303 N N . ASN A 1 39 ? 3.523 16.992 10.465 1.00 9.08 ? 39 ASN A N 1
ATOM 304 C CA . ASN A 1 39 ? 4.274 15.746 10.644 1.00 9.32 ? 39 ASN A CA 1
ATOM 305 C C . ASN A 1 39 ? 4.246 15.351 12.121 1.00 7.13 ? 39 ASN A C 1
ATOM 306 O O . ASN A 1 39 ? 4.873 16.009 12.977 1.00 7.23 ? 39 ASN A O 1
ATOM 307 C CB . ASN A 1 39 ? 5.722 15.938 10.149 1.00 5.83 ? 39 ASN A CB 1
ATOM 308 C CG . ASN A 1 39 ? 6.540 14.689 10.346 1.00 5.38 ? 39 ASN A CG 1
ATOM 309 O OD1 . ASN A 1 39 ? 5.832 13.568 10.757 1.00 6.85 ? 39 ASN A OD1 1
ATOM 310 N ND2 . ASN A 1 39 ? 7.750 14.624 10.225 1.00 6.85 ? 39 ASN A ND2 1
ATOM 311 N N . THR A 1 40 ? 3.518 14.276 12.379 1.00 7.69 ? 40 THR A N 1
ATOM 312 C CA . THR A 1 40 ? 3.383 13.702 13.723 1.00 5.74 ? 40 THR A CA 1
ATOM 313 C C . THR A 1 40 ? 4.586 13.021 14.379 1.00 9.13 ? 40 THR A C 1
ATOM 314 O O . THR A 1 40 ? 4.616 12.812 15.611 1.00 7.66 ? 40 THR A O 1
ATOM 315 C CB . THR A 1 40 ? 2.245 12.666 13.661 1.00 8.62 ? 40 THR A CB 1
ATOM 316 O OG1 . THR A 1 40 ? 2.863 11.502 13.123 1.00 5.62 ? 40 THR A OG1 1
ATOM 317 C CG2 . THR A 1 40 ? 1.107 13.112 12.782 1.00 3.71 ? 40 THR A CG2 1
ATOM 318 N N . GLN A 1 41 ? 5.550 12.696 13.533 1.00 9.10 ? 41 GLN A N 1
ATOM 319 C CA . GLN A 1 41 ? 6.824 12.104 13.957 1.00 8.28 ? 41 GLN A CA 1
ATOM 320 C C . GLN A 1 41 ? 7.901 13.084 14.424 1.00 9.15 ? 41 GLN A C 1
ATOM 321 O O . GLN A 1 41 ? 8.999 12.677 14.859 1.00 5.64 ? 41 GLN A O 1
ATOM 322 C CB . GLN A 1 41 ? 7.372 11.303 12.809 1.00 8.35 ? 41 GLN A CB 1
ATOM 323 C CG . GLN A 1 41 ? 6.650 10.047 12.577 1.00 6.00 ? 41 GLN A CG 1
ATOM 324 C CD . GLN A 1 41 ? 7.506 8.891 12.042 1.00 8.19 ? 41 GLN A CD 1
ATOM 325 O OE1 . GLN A 1 41 ? 7.565 8.718 10.777 1.00 4.04 ? 41 GLN A OE1 1
ATOM 326 N NE2 . GLN A 1 41 ? 8.165 8.200 12.872 1.00 4.04 ? 41 GLN A NE2 1
ATOM 327 N N . ALA A 1 42 ? 7.552 14.357 14.323 1.00 4.92 ? 42 ALA A N 1
ATOM 328 C CA . ALA A 1 42 ? 8.427 15.463 14.730 1.00 7.33 ? 42 ALA A CA 1
ATOM 329 C C . ALA A 1 42 ? 8.807 15.523 16.211 1.00 7.56 ? 42 ALA A C 1
ATOM 330 O O . ALA A 1 42 ? 7.964 15.283 17.103 1.00 10.23 ? 42 ALA A O 1
ATOM 331 C CB . ALA A 1 42 ? 7.647 16.751 14.435 1.00 7.78 ? 42 ALA A CB 1
ATOM 332 N N . THR A 1 43 ? 10.071 15.848 16.432 1.00 7.52 ? 43 THR A N 1
ATOM 333 C CA . THR A 1 43 ? 10.622 16.061 17.776 1.00 6.27 ? 43 THR A CA 1
ATOM 334 C C . THR A 1 43 ? 11.637 17.199 17.672 1.00 10.16 ? 43 THR A C 1
ATOM 335 O O . THR A 1 43 ? 12.218 17.448 16.593 1.00 4.28 ? 43 THR A O 1
ATOM 336 C CB . THR A 1 43 ? 11.235 14.726 18.234 1.00 5.70 ? 43 THR A CB 1
ATOM 337 O OG1 . THR A 1 43 ? 12.261 14.469 17.281 1.00 6.25 ? 43 THR A OG1 1
ATOM 338 C CG2 . THR A 1 43 ? 10.231 13.604 18.241 1.00 4.23 ? 43 THR A CG2 1
ATOM 339 N N . ASN A 1 44 ? 11.827 17.859 18.804 1.00 6.22 ? 44 ASN A N 1
ATOM 340 C CA . ASN A 1 44 ? 12.810 18.940 18.949 1.00 7.48 ? 44 ASN A CA 1
ATOM 341 C C . ASN A 1 44 ? 13.223 19.117 20.411 1.00 7.41 ? 44 ASN A C 1
ATOM 342 O O . ASN A 1 44 ? 12.369 19.302 21.304 1.00 5.52 ? 44 ASN A O 1
ATOM 343 C CB . ASN A 1 44 ? 12.215 20.256 18.406 1.00 5.16 ? 44 ASN A CB 1
ATOM 344 C CG . ASN A 1 44 ? 12.029 20.200 16.912 1.00 4.50 ? 44 ASN A CG 1
ATOM 345 O OD1 . ASN A 1 44 ? 13.198 20.204 16.162 1.00 4.85 ? 44 ASN A OD1 1
ATOM 346 N ND2 . ASN A 1 44 ? 10.952 20.211 16.342 1.00 4.85 ? 44 ASN A ND2 1
ATOM 347 N N . ARG A 1 45 ? 14.530 19.060 20.613 1.00 7.58 ? 45 ARG A N 1
ATOM 348 C CA . ARG A 1 45 ? 15.147 19.257 21.932 1.00 5.73 ? 45 ARG A CA 1
ATOM 349 C C . ARG A 1 45 ? 15.358 20.739 22.243 1.00 10.12 ? 45 ARG A C 1
ATOM 350 O O . ARG A 1 45 ? 15.783 21.528 21.371 1.00 3.87 ? 45 ARG A O 1
ATOM 351 C CB . ARG A 1 45 ? 16.517 18.554 22.017 1.00 5.39 ? 45 ARG A CB 1
ATOM 352 C CG . ARG A 1 45 ? 17.046 18.361 23.450 1.00 6.29 ? 45 ARG A CG 1
ATOM 353 C CD . ARG A 1 45 ? 17.656 16.982 23.599 1.00 4.43 ? 45 ARG A CD 1
ATOM 354 N NE . ARG A 1 45 ? 17.321 16.392 24.904 1.00 2.12 ? 45 ARG A NE 1
ATOM 355 C CZ . ARG A 1 45 ? 17.978 15.339 25.431 1.00 2.48 ? 45 ARG A CZ 1
ATOM 356 N NH1 . ARG A 1 45 ? 18.859 14.697 24.686 1.00 6.84 ? 45 ARG A NH1 1
ATOM 357 N NH2 . ARG A 1 45 ? 17.739 14.939 26.688 1.00 6.84 ? 45 ARG A NH2 1
ATOM 358 N N . ASN A 1 46 ? 15.059 21.078 23.488 1.00 5.27 ? 46 ASN A N 1
ATOM 359 C CA . ASN A 1 46 ? 15.139 22.458 23.991 1.00 8.37 ? 46 ASN A CA 1
ATOM 360 C C . ASN A 1 46 ? 16.438 22.403 24.798 1.00 2.50 ? 46 ASN A C 1
ATOM 361 O O . ASN A 1 46 ? 16.930 21.310 25.152 1.00 4.06 ? 46 ASN A O 1
ATOM 362 C CB . ASN A 1 46 ? 13.872 22.785 24.804 1.00 2.72 ? 46 ASN A CB 1
ATOM 363 C CG . ASN A 1 46 ? 12.622 22.563 23.993 1.00 6.18 ? 46 ASN A CG 1
ATOM 364 O OD1 . ASN A 1 46 ? 11.811 21.517 24.416 1.00 2.77 ? 46 ASN A OD1 1
ATOM 365 N ND2 . ASN A 1 46 ? 12.323 23.186 22.990 1.00 2.77 ? 46 ASN A ND2 1
ATOM 366 N N . THR A 1 47 ? 16.955 23.591 25.071 1.00 3.53 ? 47 THR A N 1
ATOM 367 C CA . THR A 1 47 ? 18.089 23.781 25.985 1.00 3.35 ? 47 THR A CA 1
ATOM 368 C C . THR A 1 47 ? 18.033 23.179 27.389 1.00 3.34 ? 47 THR A C 1
ATOM 369 O O . THR A 1 47 ? 19.054 22.698 27.926 1.00 4.53 ? 47 THR A O 1
ATOM 370 C CB . THR A 1 47 ? 18.295 25.300 26.142 1.00 5.41 ? 47 THR A CB 1
ATOM 371 O OG1 . THR A 1 47 ? 16.973 25.822 26.222 1.00 5.89 ? 47 THR A OG1 1
ATOM 372 C CG2 . THR A 1 47 ? 19.031 25.906 24.978 1.00 4.55 ? 47 THR A CG2 1
ATOM 373 N N . ASP A 1 48 ? 16.833 23.217 27.945 1.00 5.52 ? 48 ASP A N 1
ATOM 374 C CA . ASP A 1 48 ? 16.589 22.875 29.352 1.00 3.73 ? 48 ASP A CA 1
ATOM 375 C C . ASP A 1 48 ? 16.526 21.351 29.452 1.00 8.35 ? 48 ASP A C 1
ATOM 376 O O . ASP A 1 48 ? 16.390 20.782 30.557 1.00 7.78 ? 48 ASP A O 1
ATOM 377 C CB . ASP A 1 48 ? 15.276 23.535 29.824 1.00 4.73 ? 48 ASP A CB 1
ATOM 378 C CG . ASP A 1 48 ? 14.071 22.773 29.335 1.00 10.39 ? 48 ASP A CG 1
ATOM 379 O OD1 . ASP A 1 48 ? 14.147 22.307 28.029 1.00 5.66 ? 48 ASP A OD1 1
ATOM 380 O OD2 . ASP A 1 48 ? 13.049 22.600 29.976 1.00 5.66 ? 48 ASP A OD2 1
ATOM 381 N N . GLY A 1 49 ? 16.632 20.730 28.289 1.00 8.09 ? 49 GLY A N 1
ATOM 382 C CA . GLY A 1 49 ? 16.855 19.284 28.170 1.00 5.02 ? 49 GLY A CA 1
ATOM 383 C C . GLY A 1 49 ? 15.577 18.485 27.913 1.00 5.63 ? 49 GLY A C 1
ATOM 384 O O . GLY A 1 49 ? 15.623 17.270 27.623 1.00 8.90 ? 49 GLY A O 1
ATOM 385 N N . SER A 1 50 ? 14.466 19.197 28.022 1.00 6.91 ? 50 SER A N 1
ATOM 386 C CA . SER A 1 50 ? 13.145 18.685 27.636 1.00 6.54 ? 50 SER A CA 1
ATOM 387 C C . SER A 1 50 ? 13.154 18.555 26.113 1.00 8.20 ? 50 SER A C 1
ATOM 388 O O . SER A 1 50 ? 14.056 19.080 25.425 1.00 9.56 ? 50 SER A O 1
ATOM 389 C CB . SER A 1 50 ? 12.058 19.630 28.098 1.00 7.28 ? 50 SER A CB 1
ATOM 390 O OG . SER A 1 50 ? 11.849 20.696 27.176 1.00 9.04 ? 50 SER A OG 1
ATOM 391 N N . THR A 1 51 ? 12.140 17.859 25.625 1.00 5.83 ? 51 THR A N 1
ATOM 392 C CA . THR A 1 51 ? 11.971 17.581 24.194 1.00 9.37 ? 51 THR A CA 1
ATOM 393 C C . THR A 1 51 ? 10.488 17.811 23.903 1.00 5.22 ? 51 THR A C 1
ATOM 394 O O . THR A 1 51 ? 9.621 17.618 24.782 1.00 10.11 ? 51 THR A O 1
ATOM 395 C CB . THR A 1 51 ? 12.454 16.138 23.951 1.00 5.87 ? 51 THR A CB 1
ATOM 396 O OG1 . THR A 1 51 ? 13.870 16.220 24.073 1.00 5.90 ? 51 THR A OG1 1
ATOM 397 C CG2 . THR A 1 51 ? 12.071 15.626 22.589 1.00 3.97 ? 51 THR A CG2 1
ATOM 398 N N . ASP A 1 52 ? 10.237 18.215 22.668 1.00 5.63 ? 52 ASP A N 1
ATOM 399 C CA . ASP A 1 52 ? 8.885 18.518 22.183 1.00 6.94 ? 52 ASP A CA 1
ATOM 400 C C . ASP A 1 52 ? 8.480 17.351 21.281 1.00 9.14 ? 52 ASP A C 1
ATOM 401 O O . ASP A 1 52 ? 9.300 16.825 20.499 1.00 9.64 ? 52 ASP A O 1
ATOM 402 C CB . ASP A 1 52 ? 8.895 19.867 21.433 1.00 6.00 ? 52 ASP A CB 1
ATOM 403 C CG . ASP A 1 52 ? 8.864 21.028 22.391 1.00 7.92 ? 52 ASP A CG 1
ATOM 404 O OD1 . ASP A 1 52 ? 8.977 20.936 23.601 1.00 5.30 ? 52 ASP A OD1 1
ATOM 405 O OD2 . ASP A 1 52 ? 8.778 22.114 21.885 1.00 5.30 ? 52 ASP A OD2 1
ATOM 406 N N . TYR A 1 53 ? 7.216 16.983 21.413 1.00 7.53 ? 53 TYR A N 1
ATOM 407 C CA . TYR A 1 53 ? 6.636 15.841 20.700 1.00 6.01 ? 53 TYR A CA 1
ATOM 408 C C . TYR A 1 53 ? 5.255 15.835 20.044 1.00 7.84 ? 53 TYR A C 1
ATOM 409 O O . TYR A 1 53 ? 4.249 16.258 20.653 1.00 7.57 ? 53 TYR A O 1
ATOM 410 C CB . TYR A 1 53 ? 6.580 14.636 21.655 1.00 5.06 ? 53 TYR A CB 1
ATOM 411 C CG . TYR A 1 53 ? 7.876 14.229 22.371 1.00 9.86 ? 53 TYR A CG 1
ATOM 412 C CD1 . TYR A 1 53 ? 8.556 13.089 21.907 1.00 7.81 ? 53 TYR A CD1 1
ATOM 413 C CD2 . TYR A 1 53 ? 8.325 14.899 23.477 1.00 7.89 ? 53 TYR A CD2 1
ATOM 414 C CE1 . TYR A 1 53 ? 9.781 12.687 22.586 1.00 7.56 ? 53 TYR A CE1 1
ATOM 415 C CE2 . TYR A 1 53 ? 9.523 14.512 24.151 1.00 5.96 ? 53 TYR A CE2 1
ATOM 416 C CZ . TYR A 1 53 ? 10.185 13.372 23.677 1.00 8.81 ? 53 TYR A CZ 1
ATOM 417 O OH . TYR A 1 53 ? 11.330 12.977 24.335 1.00 8.66 ? 53 TYR A OH 1
ATOM 418 N N . GLY A 1 54 ? 5.243 15.343 18.816 1.00 8.84 ? 54 GLY A N 1
ATOM 419 C CA . GLY A 1 54 ? 4.046 15.335 17.966 1.00 6.30 ? 54 GLY A CA 1
ATOM 420 C C . GLY A 1 54 ? 3.699 16.443 16.974 1.00 7.27 ? 54 GLY A C 1
ATOM 421 O O . GLY A 1 54 ? 4.511 17.358 16.721 1.00 6.69 ? 54 GLY A O 1
ATOM 422 N N . ILE A 1 55 ? 2.493 16.333 16.441 1.00 6.43 ? 55 ILE A N 1
ATOM 423 C CA . ILE A 1 55 ? 1.911 17.349 15.555 1.00 4.03 ? 55 ILE A CA 1
ATOM 424 C C . ILE A 1 55 ? 1.722 18.713 16.221 1.00 8.54 ? 55 ILE A C 1
ATOM 425 O O . ILE A 1 55 ? 1.801 19.770 15.558 1.00 10.00 ? 55 ILE A O 1
ATOM 426 C CB . ILE A 1 55 ? 0.510 16.931 15.043 1.00 8.31 ? 55 ILE A CB 1
ATOM 427 C CG1 . ILE A 1 55 ? 0.118 17.636 13.716 1.00 5.01 ? 55 ILE A CG1 1
ATOM 428 C CG2 . ILE A 1 55 ? -0.370 17.234 16.259 1.00 4.29 ? 55 ILE A CG2 1
ATOM 429 C CD1 . ILE A 1 55 ? 0.371 16.778 12.455 1.00 7.30 ? 55 ILE A CD1 1
ATOM 430 N N . LEU A 1 56 ? 1.481 18.652 17.521 1.00 8.46 ? 56 LEU A N 1
ATOM 431 C CA . LEU A 1 56 ? 1.284 19.842 18.359 1.00 5.81 ? 56 LEU A CA 1
ATOM 432 C C . LEU A 1 56 ? 2.435 20.174 19.310 1.00 7.44 ? 56 LEU A C 1
ATOM 433 O O . LEU A 1 56 ? 2.329 21.087 20.156 1.00 9.20 ? 56 LEU A O 1
ATOM 434 C CB . LEU A 1 56 ? 0.019 19.675 19.223 1.00 5.96 ? 56 LEU A CB 1
ATOM 435 C CG . LEU A 1 56 ? -1.177 20.548 18.907 1.00 7.67 ? 56 LEU A CG 1
ATOM 436 C CD1 . LEU A 1 56 ? -0.984 21.197 17.557 1.00 6.69 ? 56 LEU A CD1 1
ATOM 437 C CD2 . LEU A 1 56 ? -2.447 19.731 18.907 1.00 6.69 ? 56 LEU A CD2 1
ATOM 438 N N . GLN A 1 57 ? 3.511 19.421 19.139 1.00 7.93 ? 57 GLN A N 1
ATOM 439 C CA . GLN A 1 57 ? 4.742 19.591 19.921 1.00 5.51 ? 57 GLN A CA 1
ATOM 440 C C . GLN A 1 57 ? 4.622 19.805 21.431 1.00 7.63 ? 57 GLN A C 1
ATOM 441 O O . GLN A 1 57 ? 5.078 20.834 21.974 1.00 10.99 ? 57 GLN A O 1
ATOM 442 C CB . GLN A 1 57 ? 5.494 20.766 19.362 1.00 2.73 ? 57 GLN A CB 1
ATOM 443 C CG . GLN A 1 57 ? 6.092 20.502 18.047 1.00 6.64 ? 57 GLN A CG 1
ATOM 444 C CD . GLN A 1 57 ? 7.256 19.501 18.049 1.00 9.13 ? 57 GLN A CD 1
ATOM 445 O OE1 . GLN A 1 57 ? 8.421 19.929 18.351 1.00 8.27 ? 57 GLN A OE1 1
ATOM 446 N NE2 . GLN A 1 57 ? 6.999 18.283 17.812 1.00 8.27 ? 57 GLN A NE2 1
ATOM 447 N N . ILE A 1 58 ? 4.010 18.821 22.069 1.00 6.69 ? 58 ILE A N 1
ATOM 448 C CA . ILE A 1 58 ? 3.805 18.812 23.524 1.00 6.33 ? 58 ILE A CA 1
ATOM 449 C C . ILE A 1 58 ? 5.124 18.505 24.233 1.00 5.54 ? 58 ILE A C 1
ATOM 450 O O . ILE A 1 58 ? 5.874 17.588 23.832 1.00 8.52 ? 58 ILE A O 1
ATOM 451 C CB . ILE A 1 58 ? 2.770 17.741 23.951 1.00 8.39 ? 58 ILE A CB 1
ATOM 452 C CG1 . ILE A 1 58 ? 1.357 17.995 23.356 1.00 6.57 ? 58 ILE A CG1 1
ATOM 453 C CG2 . ILE A 1 58 ? 2.882 17.790 25.476 1.00 2.15 ? 58 ILE A CG2 1
ATOM 454 C CD1 . ILE A 1 58 ? 0.672 16.722 22.809 1.00 4.26 ? 58 ILE A CD1 1
ATOM 455 N N . ASN A 1 59 ? 5.370 19.282 25.278 1.00 8.24 ? 59 ASN A N 1
ATOM 456 C CA . ASN A 1 59 ? 6.598 19.187 26.079 1.00 6.51 ? 59 ASN A CA 1
ATOM 457 C C . ASN A 1 59 ? 6.657 18.098 27.150 1.00 6.39 ? 59 ASN A C 1
ATOM 458 O O . ASN A 1 59 ? 5.646 17.797 27.821 1.00 1.57 ? 59 ASN A O 1
ATOM 459 C CB . ASN A 1 59 ? 6.850 20.529 26.799 1.00 5.35 ? 59 ASN A CB 1
ATOM 460 C CG . ASN A 1 59 ? 8.304 20.695 27.156 1.00 7.04 ? 59 ASN A CG 1
ATOM 461 O OD1 . ASN A 1 59 ? 8.624 20.463 28.488 1.00 3.38 ? 59 ASN A OD1 1
ATOM 462 N ND2 . ASN A 1 59 ? 9.173 21.064 26.386 1.00 3.38 ? 59 ASN A ND2 1
ATOM 463 N N . SER A 1 60 ? 7.849 17.536 27.285 1.00 7.46 ? 60 SER A N 1
ATOM 464 C CA . SER A 1 60 ? 8.135 16.486 28.270 1.00 6.18 ? 60 SER A CA 1
ATOM 465 C C . SER A 1 60 ? 8.459 16.829 29.725 1.00 7.98 ? 60 SER A C 1
ATOM 466 O O . SER A 1 60 ? 8.570 15.936 30.589 1.00 4.07 ? 60 SER A O 1
ATOM 467 C CB . SER A 1 60 ? 9.328 15.666 27.832 1.00 7.23 ? 60 SER A CB 1
ATOM 468 O OG . SER A 1 60 ? 10.549 16.386 27.956 1.00 6.41 ? 60 SER A OG 1
ATOM 469 N N . ARG A 1 61 ? 8.597 18.126 29.957 1.00 4.65 ? 61 ARG A N 1
ATOM 470 C CA . ARG A 1 61 ? 8.935 18.674 31.277 1.00 5.48 ? 61 ARG A CA 1
ATOM 471 C C . ARG A 1 61 ? 7.669 18.679 32.136 1.00 4.46 ? 61 ARG A C 1
ATOM 472 O O . ARG A 1 61 ? 7.734 18.586 33.380 1.00 3.84 ? 61 ARG A O 1
ATOM 473 C CB . ARG A 1 61 ? 9.490 20.107 31.162 1.00 5.80 ? 61 ARG A CB 1
ATOM 474 C CG . ARG A 1 61 ? 9.442 20.917 32.471 1.00 7.33 ? 61 ARG A CG 1
ATOM 475 C CD . ARG A 1 61 ? 10.786 21.568 32.730 1.00 2.02 ? 61 ARG A CD 1
ATOM 476 N NE . ARG A 1 61 ? 11.028 21.726 34.173 1.00 3.43 ? 61 ARG A NE 1
ATOM 477 C CZ . ARG A 1 61 ? 12.197 22.170 34.684 1.00 2.80 ? 61 ARG A CZ 1
ATOM 478 N NH1 . ARG A 1 61 ? 13.261 22.214 33.902 1.00 4.98 ? 61 ARG A NH1 1
ATOM 479 N NH2 . ARG A 1 61 ? 12.286 22.554 35.966 1.00 4.98 ? 61 ARG A NH2 1
ATOM 480 N N . TRP A 1 62 ? 6.547 18.783 31.442 1.00 5.29 ? 62 TRP A N 1
ATOM 481 C CA . TRP A 1 62 ? 5.215 18.747 32.059 1.00 6.39 ? 62 TRP A CA 1
ATOM 482 C C . TRP A 1 62 ? 4.042 17.836 31.698 1.00 4.44 ? 62 TRP A C 1
ATOM 483 O O . TRP A 1 62 ? 3.345 17.298 32.585 1.00 6.04 ? 62 TRP A O 1
ATOM 484 C CB . TRP A 1 62 ? 4.583 20.134 31.943 1.00 6.09 ? 62 TRP A CB 1
ATOM 485 C CG . TRP A 1 62 ? 5.548 21.368 32.081 1.00 4.17 ? 62 TRP A CG 1
ATOM 486 C CD1 . TRP A 1 62 ? 6.265 21.993 31.136 1.00 2.78 ? 62 TRP A CD1 1
ATOM 487 C CD2 . TRP A 1 62 ? 5.785 22.088 33.256 1.00 6.50 ? 62 TRP A CD2 1
ATOM 488 N NE1 . TRP A 1 62 ? 7.026 23.073 31.736 1.00 4.73 ? 62 TRP A NE1 1
ATOM 489 C CE2 . TRP A 1 62 ? 6.699 23.142 32.967 1.00 3.83 ? 62 TRP A CE2 1
ATOM 490 C CE3 . TRP A 1 62 ? 5.313 21.940 34.540 1.00 1.93 ? 62 TRP A CE3 1
ATOM 491 C CZ2 . TRP A 1 62 ? 7.172 24.076 33.893 1.00 0.59 ? 62 TRP A CZ2 1
ATOM 492 C CZ3 . TRP A 1 62 ? 5.807 22.879 35.470 1.00 5.82 ? 62 TRP A CZ3 1
ATOM 493 C CH2 . TRP A 1 62 ? 6.664 23.922 35.148 1.00 2.80 ? 62 TRP A CH2 1
ATOM 494 N N . TRP A 1 63 ? 3.858 17.685 30.396 1.00 5.79 ? 63 TRP A N 1
ATOM 495 C CA . TRP A 1 63 ? 2.811 16.826 29.828 1.00 4.13 ? 63 TRP A CA 1
ATOM 496 C C . TRP A 1 63 ? 2.897 15.321 29.588 1.00 7.49 ? 63 TRP A C 1
ATOM 497 O O . TRP A 1 63 ? 1.878 14.599 29.652 1.00 5.75 ? 63 TRP A O 1
ATOM 498 C CB . TRP A 1 63 ? 2.437 17.358 28.444 1.00 2.76 ? 63 TRP A CB 1
ATOM 499 C CG . TRP A 1 63 ? 2.327 18.899 28.741 1.00 7.71 ? 63 TRP A CG 1
ATOM 500 C CD1 . TRP A 1 63 ? 3.075 19.908 28.273 1.00 6.23 ? 63 TRP A CD1 1
ATOM 501 C CD2 . TRP A 1 63 ? 1.350 19.506 29.537 1.00 6.86 ? 63 TRP A CD2 1
ATOM 502 N NE1 . TRP A 1 63 ? 2.614 21.162 28.840 1.00 5.13 ? 63 TRP A NE1 1
ATOM 503 C CE2 . TRP A 1 63 ? 1.578 20.913 29.541 1.00 7.94 ? 63 TRP A CE2 1
ATOM 504 C CE3 . TRP A 1 63 ? 0.296 18.994 30.258 1.00 5.33 ? 63 TRP A CE3 1
ATOM 505 C CZ2 . TRP A 1 63 ? 0.802 21.854 30.226 1.00 6.15 ? 63 TRP A CZ2 1
ATOM 506 C CZ3 . TRP A 1 63 ? -0.472 19.949 30.956 1.00 4.58 ? 63 TRP A CZ3 1
ATOM 507 C CH2 . TRP A 1 63 ? -0.251 21.318 30.905 1.00 5.00 ? 63 TRP A CH2 1
ATOM 508 N N . CYS A 1 64 ? 4.119 14.885 29.323 1.00 6.23 ? 64 CYS A N 1
ATOM 509 C CA . CYS A 1 64 ? 4.418 13.486 28.994 1.00 5.07 ? 64 CYS A CA 1
ATOM 510 C C . CYS A 1 64 ? 5.827 13.025 29.375 1.00 3.87 ? 64 CYS A C 1
ATOM 511 O O . CYS A 1 64 ? 6.794 13.816 29.342 1.00 3.90 ? 64 CYS A O 1
ATOM 512 C CB . CYS A 1 64 ? 4.294 13.175 27.342 1.00 5.74 ? 64 CYS A CB 1
ATOM 513 S SG . CYS A 1 64 ? 5.622 13.979 26.390 1.00 16.82 ? 64 CYS A SG 1
ATOM 514 N N . ASN A 1 65 ? 5.903 11.750 29.722 1.00 7.32 ? 65 ASN A N 1
ATOM 515 C CA . ASN A 1 65 ? 7.171 11.074 30.027 1.00 6.52 ? 65 ASN A CA 1
ATOM 516 C C . ASN A 1 65 ? 7.861 10.440 28.817 1.00 3.90 ? 65 ASN A C 1
ATOM 517 O O . ASN A 1 65 ? 7.263 9.613 28.095 1.00 9.86 ? 65 ASN A O 1
ATOM 518 C CB . ASN A 1 65 ? 6.930 9.969 31.078 1.00 2.80 ? 65 ASN A CB 1
ATOM 519 C CG . ASN A 1 65 ? 8.230 9.393 31.577 1.00 4.52 ? 65 ASN A CG 1
ATOM 520 O OD1 . ASN A 1 65 ? 9.190 10.051 31.935 1.00 4.94 ? 65 ASN A OD1 1
ATOM 521 N ND2 . ASN A 1 65 ? 8.264 8.196 31.668 1.00 4.94 ? 65 ASN A ND2 1
ATOM 522 N N . ASP A 1 66 ? 9.109 10.845 28.633 1.00 3.36 ? 66 ASP A N 1
ATOM 523 C CA . ASP A 1 66 ? 10.020 10.221 27.666 1.00 5.57 ? 66 ASP A CA 1
ATOM 524 C C . ASP A 1 66 ? 11.235 9.653 28.403 1.00 7.41 ? 66 ASP A C 1
ATOM 525 O O . ASP A 1 66 ? 12.226 9.222 27.775 1.00 7.13 ? 66 ASP A O 1
ATOM 526 C CB . ASP A 1 66 ? 10.454 11.267 26.615 1.00 5.86 ? 66 ASP A CB 1
ATOM 527 C CG . ASP A 1 66 ? 11.270 12.368 27.240 1.00 7.87 ? 66 ASP A CG 1
ATOM 528 O OD1 . ASP A 1 66 ? 11.334 12.350 28.628 1.00 8.77 ? 66 ASP A OD1 1
ATOM 529 O OD2 . ASP A 1 66 ? 11.807 13.272 26.625 1.00 8.77 ? 66 ASP A OD2 1
ATOM 530 N N . GLY A 1 67 ? 11.120 9.664 29.722 1.00 5.92 ? 67 GLY A N 1
ATOM 531 C CA . GLY A 1 67 ? 12.121 9.074 30.620 1.00 6.19 ? 67 GLY A CA 1
ATOM 532 C C . GLY A 1 67 ? 13.574 9.550 30.676 1.00 6.38 ? 67 GLY A C 1
ATOM 533 O O . GLY A 1 67 ? 14.460 8.855 31.218 1.00 6.50 ? 67 GLY A O 1
ATOM 534 N N . ARG A 1 68 ? 13.778 10.731 30.114 1.00 4.00 ? 68 ARG A N 1
ATOM 535 C CA . ARG A 1 68 ? 15.050 11.459 30.212 1.00 6.96 ? 68 ARG A CA 1
ATOM 536 C C . ARG A 1 68 ? 14.960 12.972 30.420 1.00 8.21 ? 68 ARG A C 1
ATOM 537 O O . ARG A 1 68 ? 15.933 13.716 30.169 1.00 7.11 ? 68 ARG A O 1
ATOM 538 C CB . ARG A 1 68 ? 15.898 11.276 28.936 1.00 7.03 ? 68 ARG A CB 1
ATOM 539 C CG . ARG A 1 68 ? 15.316 11.957 27.682 1.00 5.43 ? 68 ARG A CG 1
ATOM 540 C CD . ARG A 1 68 ? 16.417 12.212 26.671 1.00 6.18 ? 68 ARG A CD 1
ATOM 541 N NE . ARG A 1 68 ? 15.861 12.668 25.386 1.00 8.14 ? 68 ARG A NE 1
ATOM 542 C CZ . ARG A 1 68 ? 16.611 13.225 24.409 1.00 4.50 ? 68 ARG A CZ 1
ATOM 543 N NH1 . ARG A 1 68 ? 17.949 13.225 24.485 1.00 6.05 ? 68 ARG A NH1 1
ATOM 544 N NH2 . ARG A 1 68 ? 16.004 13.766 23.367 1.00 6.05 ? 68 ARG A NH2 1
ATOM 545 N N . THR A 1 69 ? 13.789 13.386 30.881 1.00 5.55 ? 69 THR A N 1
ATOM 546 C CA . THR A 1 69 ? 13.568 14.735 31.414 1.00 3.36 ? 69 THR A CA 1
ATOM 547 C C . THR A 1 69 ? 13.175 14.685 32.890 1.00 5.30 ? 69 THR A C 1
ATOM 548 O O . THR A 1 69 ? 12.008 14.402 33.238 1.00 6.25 ? 69 THR A O 1
ATOM 549 C CB . THR A 1 69 ? 12.474 15.390 30.549 1.00 5.91 ? 69 THR A CB 1
ATOM 550 O OG1 . THR A 1 69 ? 12.802 15.001 29.219 1.00 7.37 ? 69 THR A OG1 1
ATOM 551 C CG2 . THR A 1 69 ? 12.465 16.885 30.672 1.00 5.60 ? 69 THR A CG2 1
ATOM 552 N N . PRO A 1 70 ? 14.165 14.968 33.722 1.00 9.20 ? 70 PRO A N 1
ATOM 553 C CA . PRO A 1 70 ? 14.000 15.011 35.179 1.00 1.75 ? 70 PRO A CA 1
ATOM 554 C C . PRO A 1 70 ? 13.077 15.708 36.179 1.00 4.96 ? 70 PRO A C 1
ATOM 555 O O . PRO A 1 70 ? 12.640 15.106 37.183 1.00 4.82 ? 70 PRO A O 1
ATOM 556 C CB . PRO A 1 70 ? 15.371 15.319 35.687 1.00 4.10 ? 70 PRO A CB 1
ATOM 557 C CG . PRO A 1 70 ? 16.308 15.083 34.519 1.00 2.81 ? 70 PRO A CG 1
ATOM 558 C CD . PRO A 1 70 ? 15.472 15.433 33.293 1.00 7.66 ? 70 PRO A CD 1
ATOM 559 N N . GLY A 1 71 ? 12.800 16.960 35.870 1.00 2.27 ? 71 GLY A N 1
ATOM 560 C CA . GLY A 1 71 ? 11.889 17.797 36.660 1.00 3.74 ? 71 GLY A CA 1
ATOM 561 C C . GLY A 1 71 ? 10.548 17.095 36.451 1.00 8.15 ? 71 GLY A C 1
ATOM 562 O O . GLY A 1 71 ? 9.658 17.126 37.328 1.00 3.65 ? 71 GLY A O 1
ATOM 563 N N . SER A 1 72 ? 10.443 16.472 35.290 1.00 4.04 ? 72 SER A N 1
ATOM 564 C CA . SER A 1 72 ? 9.195 15.862 34.820 1.00 3.01 ? 72 SER A CA 1
ATOM 565 C C . SER A 1 72 ? 7.912 15.477 35.556 1.00 6.25 ? 72 SER A C 1
ATOM 566 O O . SER A 1 72 ? 7.890 14.518 36.357 1.00 6.37 ? 72 SER A O 1
ATOM 567 C CB . SER A 1 72 ? 9.473 14.512 34.199 1.00 4.23 ? 72 SER A CB 1
ATOM 568 O OG . SER A 1 72 ? 9.506 14.574 32.777 1.00 3.61 ? 72 SER A OG 1
ATOM 569 N N . ARG A 1 73 ? 6.871 16.234 35.258 1.00 7.96 ? 73 ARG A N 1
ATOM 570 C CA . ARG A 1 73 ? 5.530 16.009 35.808 1.00 4.66 ? 73 ARG A CA 1
ATOM 571 C C . ARG A 1 73 ? 5.083 15.426 34.469 1.00 5.78 ? 73 ARG A C 1
ATOM 572 O O . ARG A 1 73 ? 5.563 15.838 33.391 1.00 2.98 ? 73 ARG A O 1
ATOM 573 C CB . ARG A 1 73 ? 4.895 17.327 36.289 1.00 4.04 ? 73 ARG A CB 1
ATOM 574 C CG . ARG A 1 73 ? 4.908 17.520 37.816 1.00 2.26 ? 73 ARG A CG 1
ATOM 575 C CD . ARG A 1 73 ? 5.304 18.941 38.158 1.00 1.15 ? 73 ARG A CD 1
ATOM 576 N NE . ARG A 1 73 ? 6.050 18.993 39.425 1.00 1.65 ? 73 ARG A NE 1
ATOM 577 C CZ . ARG A 1 73 ? 7.186 19.704 39.588 1.00 3.54 ? 73 ARG A CZ 1
ATOM 578 N NH1 . ARG A 1 73 ? 7.776 20.306 38.546 1.00 1.25 ? 73 ARG A NH1 1
ATOM 579 N NH2 . ARG A 1 73 ? 7.710 19.805 40.795 1.00 1.25 ? 73 ARG A NH2 1
ATOM 580 N N . ASN A 1 74 ? 4.165 14.479 34.575 1.00 3.26 ? 74 ASN A N 1
ATOM 581 C CA . ASN A 1 74 ? 3.595 13.783 33.416 1.00 3.30 ? 74 ASN A CA 1
ATOM 582 C C . ASN A 1 74 ? 2.086 13.965 33.577 1.00 7.29 ? 74 ASN A C 1
ATOM 583 O O . ASN A 1 74 ? 1.339 12.990 33.806 1.00 5.81 ? 74 ASN A O 1
ATOM 584 C CB . ASN A 1 74 ? 4.044 12.307 33.428 1.00 3.84 ? 74 ASN A CB 1
ATOM 585 C CG . ASN A 1 74 ? 3.302 11.497 32.398 1.00 4.29 ? 74 ASN A CG 1
ATOM 586 O OD1 . ASN A 1 74 ? 3.099 10.299 32.467 1.00 5.46 ? 74 ASN A OD1 1
ATOM 587 N ND2 . ASN A 1 74 ? 2.768 12.220 31.338 1.00 5.46 ? 74 ASN A ND2 1
ATOM 588 N N . LEU A 1 75 ? 1.679 15.217 33.447 1.00 6.81 ? 75 LEU A N 1
ATOM 589 C CA . LEU A 1 75 ? 0.284 15.630 33.645 1.00 5.40 ? 75 LEU A CA 1
ATOM 590 C C . LEU A 1 75 ? -0.742 15.016 32.694 1.00 5.96 ? 75 LEU A C 1
ATOM 591 O O . LEU A 1 75 ? -1.950 14.938 33.010 1.00 7.05 ? 75 LEU A O 1
ATOM 592 C CB . LEU A 1 75 ? 0.161 17.155 33.497 1.00 4.99 ? 75 LEU A CB 1
ATOM 593 C CG . LEU A 1 75 ? 0.412 18.008 34.722 1.00 4.93 ? 75 LEU A CG 1
ATOM 594 C CD1 . LEU A 1 75 ? -0.389 17.470 35.883 1.00 2.72 ? 75 LEU A CD1 1
ATOM 595 C CD2 . LEU A 1 75 ? 1.880 18.016 35.068 1.00 2.72 ? 75 LEU A CD2 1
ATOM 596 N N . CYS A 1 76 ? -0.231 14.589 31.551 1.00 5.89 ? 76 CYS A N 1
ATOM 597 C CA . CYS A 1 76 ? -1.035 13.954 30.501 1.00 6.31 ? 76 CYS A CA 1
ATOM 598 C C . CYS A 1 76 ? -1.177 12.452 30.746 1.00 10.24 ? 76 CYS A C 1
ATOM 599 O O . CYS A 1 76 ? -2.044 11.780 30.146 1.00 5.94 ? 76 CYS A O 1
ATOM 600 C CB . CYS A 1 76 ? -1.300 14.441 29.129 1.00 6.64 ? 76 CYS A CB 1
ATOM 601 S SG . CYS A 1 76 ? -1.502 16.173 28.624 1.00 16.02 ? 76 CYS A SG 1
ATOM 602 N N . ASN A 1 77 ? -0.320 11.967 31.631 1.00 5.79 ? 77 ASN A N 1
ATOM 603 C CA . ASN A 1 77 ? -0.117 10.529 31.844 1.00 7.20 ? 77 ASN A CA 1
ATOM 604 C C . ASN A 1 77 ? -0.018 9.734 30.542 1.00 5.54 ? 77 ASN A C 1
ATOM 605 O O . ASN A 1 77 ? -0.803 8.791 30.300 1.00 8.35 ? 77 ASN A O 1
ATOM 606 C CB . ASN A 1 77 ? -1.279 9.963 32.688 1.00 6.44 ? 77 ASN A CB 1
ATOM 607 C CG . ASN A 1 77 ? -0.801 9.493 34.036 1.00 4.41 ? 77 ASN A CG 1
ATOM 608 O OD1 . ASN A 1 77 ? -0.102 8.293 34.038 1.00 3.41 ? 77 ASN A OD1 1
ATOM 609 N ND2 . ASN A 1 77 ? -1.033 10.053 35.091 1.00 3.41 ? 77 ASN A ND2 1
ATOM 610 N N . ILE A 1 78 ? 0.953 10.135 29.739 1.00 5.45 ? 78 ILE A N 1
ATOM 611 C CA . ILE A 1 78 ? 1.253 9.486 28.457 1.00 4.68 ? 78 ILE A CA 1
ATOM 612 C C . ILE A 1 78 ? 2.780 9.491 28.374 1.00 6.97 ? 78 ILE A C 1
ATOM 613 O O . ILE A 1 78 ? 3.451 10.415 28.882 1.00 6.38 ? 78 ILE A O 1
ATOM 614 C CB . ILE A 1 78 ? 0.631 10.254 27.265 1.00 8.06 ? 78 ILE A CB 1
ATOM 615 C CG1 . ILE A 1 78 ? 0.124 9.312 26.139 1.00 4.79 ? 78 ILE A CG1 1
ATOM 616 C CG2 . ILE A 1 78 ? 1.762 11.213 26.889 1.00 4.09 ? 78 ILE A CG2 1
ATOM 617 C CD1 . ILE A 1 78 ? -0.732 8.132 26.652 1.00 4.11 ? 78 ILE A CD1 1
ATOM 618 N N . PRO A 1 79 ? 3.288 8.456 27.727 1.00 7.99 ? 79 PRO A N 1
ATOM 619 C CA . PRO A 1 79 ? 4.713 8.330 27.412 1.00 3.81 ? 79 PRO A CA 1
ATOM 620 C C . PRO A 1 79 ? 4.640 9.231 26.179 1.00 9.61 ? 79 PRO A C 1
ATOM 621 O O . PRO A 1 79 ? 3.689 9.144 25.372 1.00 5.11 ? 79 PRO A O 1
ATOM 622 C CB . PRO A 1 79 ? 4.921 6.854 27.259 1.00 5.66 ? 79 PRO A CB 1
ATOM 623 C CG . PRO A 1 79 ? 3.592 6.123 27.239 1.00 3.52 ? 79 PRO A CG 1
ATOM 624 C CD . PRO A 1 79 ? 2.569 7.202 27.578 1.00 5.00 ? 79 PRO A CD 1
ATOM 625 N N . CYS A 1 80 ? 5.656 10.072 26.066 1.00 7.25 ? 80 CYS A N 1
ATOM 626 C CA . CYS A 1 80 ? 5.808 10.997 24.936 1.00 7.22 ? 80 CYS A CA 1
ATOM 627 C C . CYS A 1 80 ? 5.689 10.383 23.542 1.00 9.39 ? 80 CYS A C 1
ATOM 628 O O . CYS A 1 80 ? 5.102 10.988 22.618 1.00 7.33 ? 80 CYS A O 1
ATOM 629 C CB . CYS A 1 80 ? 7.115 11.720 25.134 1.00 8.90 ? 80 CYS A CB 1
ATOM 630 S SG . CYS A 1 80 ? 7.226 12.794 26.597 1.00 15.69 ? 80 CYS A SG 1
ATOM 631 N N . SER A 1 81 ? 6.248 9.189 23.429 1.00 9.69 ? 81 SER A N 1
ATOM 632 C CA . SER A 1 81 ? 6.261 8.425 22.176 1.00 7.60 ? 81 SER A CA 1
ATOM 633 C C . SER A 1 81 ? 4.863 8.258 21.581 1.00 6.67 ? 81 SER A C 1
ATOM 634 O O . SER A 1 81 ? 4.681 8.280 20.344 1.00 9.20 ? 81 SER A O 1
ATOM 635 C CB . SER A 1 81 ? 6.845 7.049 22.404 1.00 7.70 ? 81 SER A CB 1
ATOM 636 O OG . SER A 1 81 ? 6.167 6.345 23.439 1.00 6.77 ? 81 SER A OG 1
ATOM 637 N N . ALA A 1 82 ? 3.908 8.100 22.483 1.00 4.97 ? 82 ALA A N 1
ATOM 638 C CA . ALA A 1 82 ? 2.489 7.969 22.134 1.00 8.23 ? 82 ALA A CA 1
ATOM 639 C C . ALA A 1 82 ? 1.956 9.124 21.287 1.00 7.81 ? 82 ALA A C 1
ATOM 640 O O . ALA A 1 82 ? 0.979 8.967 20.523 1.00 4.56 ? 82 ALA A O 1
ATOM 641 C CB . ALA A 1 82 ? 1.689 7.993 23.446 1.00 6.38 ? 82 ALA A CB 1
ATOM 642 N N . LEU A 1 83 ? 2.621 10.258 21.443 1.00 9.73 ? 83 LEU A N 1
ATOM 643 C CA . LEU A 1 83 ? 2.138 11.547 20.933 1.00 8.38 ? 83 LEU A CA 1
ATOM 644 C C . LEU A 1 83 ? 2.577 11.634 19.471 1.00 8.14 ? 83 LEU A C 1
ATOM 645 O O . LEU A 1 83 ? 2.140 12.532 18.718 1.00 8.31 ? 83 LEU A O 1
ATOM 646 C CB . LEU A 1 83 ? 2.726 12.699 21.769 1.00 5.05 ? 83 LEU A CB 1
ATOM 647 C CG . LEU A 1 83 ? 2.205 12.890 23.178 1.00 9.54 ? 83 LEU A CG 1
ATOM 648 C CD1 . LEU A 1 83 ? 2.776 14.162 23.757 1.00 6.61 ? 83 LEU A CD1 1
ATOM 649 C CD2 . LEU A 1 83 ? 0.698 12.954 23.181 1.00 6.61 ? 83 LEU A CD2 1
ATOM 650 N N . LEU A 1 84 ? 3.430 10.689 19.107 1.00 7.28 ? 84 LEU A N 1
ATOM 651 C CA . LEU A 1 84 ? 3.978 10.584 17.749 1.00 7.18 ? 84 LEU A CA 1
ATOM 652 C C . LEU A 1 84 ? 3.378 9.654 16.695 1.00 5.88 ? 84 LEU A C 1
ATOM 653 O O . LEU A 1 84 ? 3.826 9.627 15.528 1.00 6.40 ? 84 LEU A O 1
ATOM 654 C CB . LEU A 1 84 ? 5.452 10.142 17.808 1.00 5.54 ? 84 LEU A CB 1
ATOM 655 C CG . LEU A 1 84 ? 6.401 10.950 18.668 1.00 8.53 ? 84 LEU A CG 1
ATOM 656 C CD1 . LEU A 1 84 ? 7.811 10.448 18.470 1.00 5.00 ? 84 LEU A CD1 1
ATOM 657 C CD2 . LEU A 1 84 ? 6.321 12.414 18.312 1.00 5.00 ? 84 LEU A CD2 1
ATOM 658 N N . SER A 1 85 ? 2.372 8.917 17.136 1.00 6.53 ? 85 SER A N 1
ATOM 659 C CA . SER A 1 85 ? 1.743 7.858 16.338 1.00 7.25 ? 85 SER A CA 1
ATOM 660 C C . SER A 1 85 ? 0.811 8.628 15.401 1.00 4.02 ? 85 SER A C 1
ATOM 661 O O . SER A 1 85 ? 0.515 9.822 15.624 1.00 8.63 ? 85 SER A O 1
ATOM 662 C CB . SER A 1 85 ? 1.006 6.889 17.235 1.00 3.82 ? 85 SER A CB 1
ATOM 663 O OG . SER A 1 85 ? -0.358 7.258 17.414 1.00 5.20 ? 85 SER A OG 1
ATOM 664 N N . SER A 1 86 ? 0.370 7.917 14.377 1.00 5.75 ? 86 SER A N 1
ATOM 665 C CA . SER A 1 86 ? -0.493 8.474 13.328 1.00 10.23 ? 86 SER A CA 1
ATOM 666 C C . SER A 1 86 ? -1.961 8.775 13.630 1.00 10.38 ? 86 SER A C 1
ATOM 667 O O . SER A 1 86 ? -2.652 9.464 12.847 1.00 2.62 ? 86 SER A O 1
ATOM 668 C CB . SER A 1 86 ? -0.544 7.540 12.138 1.00 5.61 ? 86 SER A CB 1
ATOM 669 O OG . SER A 1 86 ? 0.714 6.920 11.891 1.00 2.24 ? 86 SER A OG 1
ATOM 670 N N . ASP A 1 87 ? -2.397 8.252 14.765 1.00 7.91 ? 87 ASP A N 1
ATOM 671 C CA . ASP A 1 87 ? -3.703 8.580 15.349 1.00 7.96 ? 87 ASP A CA 1
ATOM 672 C C . ASP A 1 87 ? -3.278 9.708 16.290 1.00 7.48 ? 87 ASP A C 1
ATOM 673 O O . ASP A 1 87 ? -2.358 9.544 17.119 1.00 5.44 ? 87 ASP A O 1
ATOM 674 C CB . ASP A 1 87 ? -4.296 7.326 16.026 1.00 4.77 ? 87 ASP A CB 1
ATOM 675 C CG . ASP A 1 87 ? -5.651 7.609 16.619 1.00 8.20 ? 87 ASP A CG 1
ATOM 676 O OD1 . ASP A 1 87 ? -5.868 8.414 17.507 1.00 5.17 ? 87 ASP A OD1 1
ATOM 677 O OD2 . ASP A 1 87 ? -6.570 7.022 16.116 1.00 5.17 ? 87 ASP A OD2 1
ATOM 678 N N . ILE A 1 88 ? -3.968 10.827 16.137 1.00 7.35 ? 88 ILE A N 1
ATOM 679 C CA . ILE A 1 88 ? -3.676 12.058 16.882 1.00 6.31 ? 88 ILE A CA 1
ATOM 680 C C . ILE A 1 88 ? -4.476 12.191 18.179 1.00 11.89 ? 88 ILE A C 1
ATOM 681 O O . ILE A 1 88 ? -4.449 13.246 18.848 1.00 9.48 ? 88 ILE A O 1
ATOM 682 C CB . ILE A 1 88 ? -3.999 13.324 16.050 1.00 7.40 ? 88 ILE A CB 1
ATOM 683 C CG1 . ILE A 1 88 ? -5.520 13.503 15.790 1.00 3.39 ? 88 ILE A CG1 1
ATOM 684 C CG2 . ILE A 1 88 ? -3.120 13.117 14.814 1.00 5.69 ? 88 ILE A CG2 1
ATOM 685 C CD1 . ILE A 1 88 ? -5.893 14.881 15.197 1.00 7.34 ? 88 ILE A CD1 1
ATOM 686 N N . THR A 1 89 ? -5.166 11.108 18.500 1.00 6.35 ? 89 THR A N 1
ATOM 687 C CA . THR A 1 89 ? -6.137 11.073 19.601 1.00 6.05 ? 89 THR A CA 1
ATOM 688 C C . THR A 1 89 ? -5.518 11.514 20.928 1.00 6.93 ? 89 THR A C 1
ATOM 689 O O . THR A 1 89 ? -6.071 12.379 21.641 1.00 8.34 ? 89 THR A O 1
ATOM 690 C CB . THR A 1 89 ? -6.676 9.632 19.684 1.00 6.38 ? 89 THR A CB 1
ATOM 691 O OG1 . THR A 1 89 ? -7.389 9.456 18.464 1.00 7.23 ? 89 THR A OG1 1
ATOM 692 C CG2 . THR A 1 89 ? -7.590 9.426 20.862 1.00 5.18 ? 89 THR A CG2 1
ATOM 693 N N . ALA A 1 90 ? -4.378 10.908 21.220 1.00 9.43 ? 90 ALA A N 1
ATOM 694 C CA . ALA A 1 90 ? -3.609 11.188 22.439 1.00 7.16 ? 90 ALA A CA 1
ATOM 695 C C . ALA A 1 90 ? -3.093 12.623 22.544 1.00 7.06 ? 90 ALA A C 1
ATOM 696 O O . ALA A 1 90 ? -3.062 13.219 23.642 1.00 11.16 ? 90 ALA A O 1
ATOM 697 C CB . ALA A 1 90 ? -2.366 10.285 22.407 1.00 4.15 ? 90 ALA A CB 1
ATOM 698 N N . SER A 1 91 ? -2.704 13.142 21.390 1.00 7.90 ? 91 SER A N 1
ATOM 699 C CA . SER A 1 91 ? -2.271 14.538 21.243 1.00 5.16 ? 91 SER A CA 1
ATOM 700 C C . SER A 1 91 ? -3.335 15.615 21.450 1.00 5.99 ? 91 SER A C 1
ATOM 701 O O . SER A 1 91 ? -3.088 16.646 22.107 1.00 6.67 ? 91 SER A O 1
ATOM 702 C CB . SER A 1 91 ? -1.709 14.771 19.858 1.00 9.90 ? 91 SER A CB 1
ATOM 703 O OG . SER A 1 91 ? -0.485 14.073 19.653 1.00 5.99 ? 91 SER A OG 1
ATOM 704 N N . VAL A 1 92 ? -4.499 15.339 20.885 1.00 7.38 ? 92 VAL A N 1
ATOM 705 C CA . VAL A 1 92 ? -5.696 16.168 21.065 1.00 9.47 ? 92 VAL A CA 1
ATOM 706 C C . VAL A 1 92 ? -6.000 16.144 22.563 1.00 8.29 ? 92 VAL A C 1
ATOM 707 O O . VAL A 1 92 ? -6.050 17.201 23.229 1.00 5.11 ? 92 VAL A O 1
ATOM 708 C CB . VAL A 1 92 ? -6.839 15.621 20.222 1.00 6.94 ? 92 VAL A CB 1
ATOM 709 C CG1 . VAL A 1 92 ? -8.256 15.940 20.758 1.00 5.20 ? 92 VAL A CG1 1
ATOM 710 C CG2 . VAL A 1 92 ? -6.685 15.967 18.764 1.00 5.20 ? 92 VAL A CG2 1
ATOM 711 N N . ASN A 1 93 ? -6.191 14.933 23.056 1.00 6.83 ? 93 ASN A N 1
ATOM 712 C CA . ASN A 1 93 ? -6.649 14.687 24.429 1.00 8.22 ? 93 ASN A CA 1
ATOM 713 C C . ASN A 1 93 ? -5.798 15.516 25.392 1.00 8.44 ? 93 ASN A C 1
ATOM 714 O O . ASN A 1 93 ? -6.318 16.114 26.357 1.00 6.51 ? 93 ASN A O 1
ATOM 715 C CB . ASN A 1 93 ? -6.543 13.180 24.747 1.00 5.42 ? 93 ASN A CB 1
ATOM 716 C CG . ASN A 1 93 ? -7.855 12.475 24.517 1.00 6.22 ? 93 ASN A CG 1
ATOM 717 O OD1 . ASN A 1 93 ? -8.905 13.286 24.106 1.00 4.86 ? 93 ASN A OD1 1
ATOM 718 N ND2 . ASN A 1 93 ? -8.054 11.291 24.719 1.00 4.86 ? 93 ASN A ND2 1
ATOM 719 N N . CYS A 1 94 ? -4.507 15.530 25.098 1.00 6.26 ? 94 CYS A N 1
ATOM 720 C CA . CYS A 1 94 ? -3.491 16.132 25.968 1.00 5.76 ? 94 CYS A CA 1
ATOM 721 C C . CYS A 1 94 ? -3.460 17.640 25.717 1.00 7.19 ? 94 CYS A C 1
ATOM 722 O O . CYS A 1 94 ? -3.312 18.448 26.658 1.00 7.24 ? 94 CYS A O 1
ATOM 723 C CB . CYS A 1 94 ? -2.104 15.661 25.614 1.00 7.70 ? 94 CYS A CB 1
ATOM 724 S SG . CYS A 1 94 ? -0.751 16.286 26.655 1.00 17.52 ? 94 CYS A SG 1
ATOM 725 N N . ALA A 1 95 ? -3.608 17.978 24.446 1.00 8.04 ? 95 ALA A N 1
ATOM 726 C CA . ALA A 1 95 ? -3.642 19.372 23.984 1.00 4.76 ? 95 ALA A CA 1
ATOM 727 C C . ALA A 1 95 ? -4.806 20.146 24.604 1.00 7.51 ? 95 ALA A C 1
ATOM 728 O O . ALA A 1 95 ? -4.728 21.376 24.808 1.00 9.40 ? 95 ALA A O 1
ATOM 729 C CB . ALA A 1 95 ? -3.884 19.371 22.467 1.00 8.34 ? 95 ALA A CB 1
ATOM 730 N N . LYS A 1 96 ? -5.859 19.397 24.892 1.00 5.34 ? 96 LYS A N 1
ATOM 731 C CA . LYS A 1 96 ? -7.077 19.930 25.515 1.00 3.69 ? 96 LYS A CA 1
ATOM 732 C C . LYS A 1 96 ? -6.787 20.418 26.936 1.00 7.22 ? 96 LYS A C 1
ATOM 733 O O . LYS A 1 96 ? -7.221 21.518 27.341 1.00 7.12 ? 96 LYS A O 1
ATOM 734 C CB . LYS A 1 96 ? -8.173 18.872 25.577 1.00 5.18 ? 96 LYS A CB 1
ATOM 735 C CG . LYS A 1 96 ? -8.864 18.597 24.253 1.00 6.16 ? 96 LYS A CG 1
ATOM 736 C CD . LYS A 1 96 ? -10.303 18.152 24.471 1.00 6.55 ? 96 LYS A CD 1
ATOM 737 C CE . LYS A 1 96 ? -10.943 17.676 23.175 1.00 2.93 ? 96 LYS A CE 1
ATOM 738 N NZ . LYS A 1 96 ? -11.372 16.265 23.285 1.00 5.32 ? 96 LYS A NZ 1
ATOM 739 N N . LYS A 1 97 ? -6.053 19.583 27.655 1.00 7.90 ? 97 LYS A N 1
ATOM 740 C CA . LYS A 1 97 ? -5.564 19.899 29.003 1.00 6.12 ? 97 LYS A CA 1
ATOM 741 C C . LYS A 1 97 ? -4.650 21.123 29.083 1.00 7.79 ? 97 LYS A C 1
ATOM 742 O O . LYS A 1 97 ? -4.714 21.914 30.048 1.00 8.52 ? 97 LYS A O 1
ATOM 743 C CB . LYS A 1 97 ? -4.777 18.734 29.592 1.00 3.20 ? 97 LYS A CB 1
ATOM 744 C CG . LYS A 1 97 ? -5.631 17.629 30.185 1.00 3.57 ? 97 LYS A CG 1
ATOM 745 C CD . LYS A 1 97 ? -5.012 17.090 31.470 1.00 4.69 ? 97 LYS A CD 1
ATOM 746 C CE . LYS A 1 97 ? -6.040 16.365 32.325 1.00 5.34 ? 97 LYS A CE 1
ATOM 747 N NZ . LYS A 1 97 ? -5.848 16.676 33.758 1.00 3.61 ? 97 LYS A NZ 1
ATOM 748 N N . ILE A 1 98 ? -3.822 21.247 28.057 1.00 6.49 ? 98 ILE A N 1
ATOM 749 C CA . ILE A 1 98 ? -2.695 22.188 28.043 1.00 7.09 ? 98 ILE A CA 1
ATOM 750 C C . ILE A 1 98 ? -3.443 23.520 27.957 1.00 8.85 ? 98 ILE A C 1
ATOM 751 O O . ILE A 1 98 ? -3.258 24.420 28.803 1.00 0.96 ? 98 ILE A O 1
ATOM 752 C CB . ILE A 1 98 ? -1.759 21.946 26.833 1.00 10.99 ? 98 ILE A CB 1
ATOM 753 C CG1 . ILE A 1 98 ? -0.719 20.822 27.091 1.00 5.84 ? 98 ILE A CG1 1
ATOM 754 C CG2 . ILE A 1 98 ? -1.197 23.348 26.589 1.00 6.76 ? 98 ILE A CG2 1
ATOM 755 C CD1 . ILE A 1 98 ? -0.368 19.997 25.832 1.00 5.68 ? 98 ILE A CD1 1
ATOM 756 N N . VAL A 1 99 ? -4.277 23.605 26.933 1.00 4.98 ? 99 VAL A N 1
ATOM 757 C CA . VAL A 1 99 ? -5.126 24.777 26.684 1.00 4.35 ? 99 VAL A CA 1
ATOM 758 C C . VAL A 1 99 ? -6.220 25.287 27.623 1.00 6.26 ? 99 VAL A C 1
ATOM 759 O O . VAL A 1 99 ? -6.579 26.485 27.604 1.00 4.54 ? 99 VAL A O 1
ATOM 760 C CB . VAL A 1 99 ? -5.881 24.599 25.374 1.00 4.58 ? 99 VAL A CB 1
ATOM 761 C CG1 . VAL A 1 99 ? -7.242 23.869 25.500 1.00 4.51 ? 99 VAL A CG1 1
ATOM 762 C CG2 . VAL A 1 99 ? -5.991 25.888 24.602 1.00 4.51 ? 99 VAL A CG2 1
ATOM 763 N N . SER A 1 100 ? -6.719 24.361 28.426 1.00 6.28 ? 100 SER A N 1
ATOM 764 C CA . SER A 1 100 ? -7.754 24.640 29.429 1.00 6.27 ? 100 SER A CA 1
ATOM 765 C C . SER A 1 100 ? -7.148 25.347 30.644 1.00 6.62 ? 100 SER A C 1
ATOM 766 O O . SER A 1 100 ? -7.856 26.042 31.404 1.00 2.15 ? 100 SER A O 1
ATOM 767 C CB . SER A 1 100 ? -8.411 23.354 29.880 1.00 7.28 ? 100 SER A CB 1
ATOM 768 O OG . SER A 1 100 ? -9.394 22.901 28.952 1.00 2.06 ? 100 SER A OG 1
ATOM 769 N N . ASP A 1 101 ? -5.846 25.151 30.791 1.00 5.73 ? 101 ASP A N 1
ATOM 770 C CA . ASP A 1 101 ? -5.195 25.028 32.101 1.00 6.23 ? 101 ASP A CA 1
ATOM 771 C C . ASP A 1 101 ? -4.688 26.407 32.526 1.00 5.68 ? 101 ASP A C 1
ATOM 772 O O . ASP A 1 101 ? -4.196 26.592 33.660 1.00 3.17 ? 101 ASP A O 1
ATOM 773 C CB . ASP A 1 101 ? -4.040 24.008 32.010 1.00 2.31 ? 101 ASP A CB 1
ATOM 774 C CG . ASP A 1 101 ? -4.250 23.038 30.875 1.00 1.84 ? 101 ASP A CG 1
ATOM 775 O OD1 . ASP A 1 101 ? -5.315 22.517 30.592 1.00 1.65 ? 101 ASP A OD1 1
ATOM 776 O OD2 . ASP A 1 101 ? -3.289 22.831 30.187 1.00 1.65 ? 101 ASP A OD2 1
ATOM 777 N N . GLY A 1 102 ? -4.827 27.343 31.600 1.00 6.06 ? 102 GLY A N 1
ATOM 778 C CA . GLY A 1 102 ? -4.564 28.766 31.850 1.00 6.78 ? 102 GLY A CA 1
ATOM 779 C C . GLY A 1 102 ? -4.189 29.899 30.893 1.00 4.78 ? 102 GLY A C 1
ATOM 780 O O . GLY A 1 102 ? -4.797 30.990 30.915 1.00 4.70 ? 102 GLY A O 1
ATOM 781 N N . ASN A 1 103 ? -3.194 29.603 30.071 1.00 6.08 ? 103 ASN A N 1
ATOM 782 C CA . ASN A 1 103 ? -2.659 30.551 29.085 1.00 7.32 ? 103 ASN A CA 1
ATOM 783 C C . ASN A 1 103 ? -3.235 30.404 27.676 1.00 7.20 ? 103 ASN A C 1
ATOM 784 O O . ASN A 1 103 ? -2.774 31.062 26.718 1.00 8.07 ? 103 ASN A O 1
ATOM 785 C CB . ASN A 1 103 ? -1.126 30.391 28.992 1.00 6.18 ? 103 ASN A CB 1
ATOM 786 C CG . ASN A 1 103 ? -0.485 30.448 30.354 1.00 3.93 ? 103 ASN A CG 1
ATOM 787 O OD1 . ASN A 1 103 ? -0.597 31.374 31.138 1.00 1.93 ? 103 ASN A OD1 1
ATOM 788 N ND2 . ASN A 1 103 ? 0.126 29.467 30.680 1.00 1.93 ? 103 ASN A ND2 1
ATOM 789 N N . GLY A 1 104 ? -4.236 29.544 27.590 1.00 6.11 ? 104 GLY A N 1
ATOM 790 C CA . GLY A 1 104 ? -4.933 29.247 26.332 1.00 3.96 ? 104 GLY A CA 1
ATOM 791 C C . GLY A 1 104 ? -3.781 28.789 25.437 1.00 8.85 ? 104 GLY A C 1
ATOM 792 O O . GLY A 1 104 ? -2.788 28.199 25.915 1.00 5.70 ? 104 GLY A O 1
ATOM 793 N N . MET A 1 105 ? -3.944 29.079 24.156 1.00 7.61 ? 105 MET A N 1
ATOM 794 C CA . MET A 1 105 ? -2.996 28.667 23.113 1.00 5.88 ? 105 MET A CA 1
ATOM 795 C C . MET A 1 105 ? -1.664 29.416 23.044 1.00 7.15 ? 105 MET A C 1
ATOM 796 O O . MET A 1 105 ? -0.854 29.206 22.114 1.00 7.92 ? 105 MET A O 1
ATOM 797 C CB . MET A 1 105 ? -3.645 28.821 21.715 1.00 4.34 ? 105 MET A CB 1
ATOM 798 C CG . MET A 1 105 ? -4.905 27.990 21.606 1.00 7.08 ? 105 MET A CG 1
ATOM 799 S SD . MET A 1 105 ? -5.271 27.559 19.909 1.00 18.17 ? 105 MET A SD 1
ATOM 800 C CE . MET A 1 105 ? -3.740 26.779 19.481 1.00 6.97 ? 105 MET A CE 1
ATOM 801 N N . ASN A 1 106 ? -1.471 30.270 24.038 1.00 8.68 ? 106 ASN A N 1
ATOM 802 C CA . ASN A 1 106 ? -0.252 31.077 24.179 1.00 7.47 ? 106 ASN A CA 1
ATOM 803 C C . ASN A 1 106 ? 0.834 30.083 24.591 1.00 6.72 ? 106 ASN A C 1
ATOM 804 O O . ASN A 1 106 ? 2.046 30.376 24.498 1.00 7.62 ? 106 ASN A O 1
ATOM 805 C CB . ASN A 1 106 ? -0.486 32.190 25.224 1.00 7.62 ? 106 ASN A CB 1
ATOM 806 C CG . ASN A 1 106 ? -1.276 33.332 24.641 1.00 7.06 ? 106 ASN A CG 1
ATOM 807 O OD1 . ASN A 1 106 ? -0.738 33.911 23.498 1.00 7.11 ? 106 ASN A OD1 1
ATOM 808 N ND2 . ASN A 1 106 ? -2.291 33.799 25.129 1.00 7.11 ? 106 ASN A ND2 1
ATOM 809 N N . ALA A 1 107 ? 0.368 28.926 25.033 1.00 6.98 ? 107 ALA A N 1
ATOM 810 C CA . ALA A 1 107 ? 1.231 27.860 25.559 1.00 5.10 ? 107 ALA A CA 1
ATOM 811 C C . ALA A 1 107 ? 2.097 27.357 24.404 1.00 8.17 ? 107 ALA A C 1
ATOM 812 O O . ALA A 1 107 ? 3.119 26.669 24.616 1.00 5.18 ? 107 ALA A O 1
ATOM 813 C CB . ALA A 1 107 ? 0.377 26.663 26.009 1.00 7.33 ? 107 ALA A CB 1
ATOM 814 N N . TRP A 1 108 ? 1.665 27.720 23.207 1.00 7.31 ? 108 TRP A N 1
ATOM 815 C CA . TRP A 1 108 ? 2.358 27.366 21.961 1.00 9.28 ? 108 TRP A CA 1
ATOM 816 C C . TRP A 1 108 ? 3.015 28.582 21.305 1.00 5.67 ? 108 TRP A C 1
ATOM 817 O O . TRP A 1 108 ? 2.361 29.343 20.558 1.00 7.48 ? 108 TRP A O 1
ATOM 818 C CB . TRP A 1 108 ? 1.355 26.718 21.008 1.00 6.86 ? 108 TRP A CB 1
ATOM 819 C CG . TRP A 1 108 ? 0.976 25.223 21.328 1.00 5.39 ? 108 TRP A CG 1
ATOM 820 C CD1 . TRP A 1 108 ? 1.697 24.108 21.145 1.00 6.33 ? 108 TRP A CD1 1
ATOM 821 C CD2 . TRP A 1 108 ? -0.209 24.797 21.936 1.00 7.37 ? 108 TRP A CD2 1
ATOM 822 N NE1 . TRP A 1 108 ? 0.928 22.954 21.572 1.00 4.99 ? 108 TRP A NE1 1
ATOM 823 C CE2 . TRP A 1 108 ? -0.166 23.379 22.073 1.00 7.20 ? 108 TRP A CE2 1
ATOM 824 C CE3 . TRP A 1 108 ? -1.317 25.481 22.381 1.00 7.15 ? 108 TRP A CE3 1
ATOM 825 C CZ2 . TRP A 1 108 ? -1.172 22.592 22.641 1.00 6.46 ? 108 TRP A CZ2 1
ATOM 826 C CZ3 . TRP A 1 108 ? -2.333 24.676 22.939 1.00 5.13 ? 108 TRP A CZ3 1
ATOM 827 C CH2 . TRP A 1 108 ? -2.242 23.301 23.098 1.00 2.03 ? 108 TRP A CH2 1
ATOM 828 N N . VAL A 1 109 ? 4.298 28.728 21.599 1.00 8.54 ? 109 VAL A N 1
ATOM 829 C CA . VAL A 1 109 ? 5.094 29.887 21.171 1.00 9.58 ? 109 VAL A CA 1
ATOM 830 C C . VAL A 1 109 ? 4.820 30.215 19.703 1.00 7.44 ? 109 VAL A C 1
ATOM 831 O O . VAL A 1 109 ? 4.593 31.388 19.336 1.00 6.20 ? 109 VAL A O 1
ATOM 832 C CB . VAL A 1 109 ? 6.575 29.603 21.382 1.00 4.40 ? 109 VAL A CB 1
ATOM 833 C CG1 . VAL A 1 109 ? 7.011 28.150 21.068 1.00 1.47 ? 109 VAL A CG1 1
ATOM 834 C CG2 . VAL A 1 109 ? 7.449 30.625 20.703 1.00 1.47 ? 109 VAL A CG2 1
ATOM 835 N N . ALA A 1 110 ? 4.844 29.162 18.902 1.00 8.96 ? 110 ALA A N 1
ATOM 836 C CA . ALA A 1 110 ? 4.474 29.226 17.483 1.00 4.99 ? 110 ALA A CA 1
ATOM 837 C C . ALA A 1 110 ? 3.117 29.809 17.086 1.00 2.95 ? 110 ALA A C 1
ATOM 838 O O . ALA A 1 110 ? 3.007 30.579 16.107 1.00 6.61 ? 110 ALA A O 1
ATOM 839 C CB . ALA A 1 110 ? 4.465 27.760 17.017 1.00 4.32 ? 110 ALA A CB 1
ATOM 840 N N . TRP A 1 111 ? 2.117 29.427 17.865 1.00 7.57 ? 111 TRP A N 1
ATOM 841 C CA . TRP A 1 111 ? 0.732 29.873 17.670 1.00 7.22 ? 111 TRP A CA 1
ATOM 842 C C . TRP A 1 111 ? 0.717 31.377 17.949 1.00 9.33 ? 111 TRP A C 1
ATOM 843 O O . TRP A 1 111 ? 0.276 32.185 17.103 1.00 8.72 ? 111 TRP A O 1
ATOM 844 C CB . TRP A 1 111 ? -0.178 29.073 18.602 1.00 5.03 ? 111 TRP A CB 1
ATOM 845 C CG . TRP A 1 111 ? -1.496 29.887 18.321 1.00 4.63 ? 111 TRP A CG 1
ATOM 846 C CD1 . TRP A 1 111 ? -2.359 29.778 17.300 1.00 5.21 ? 111 TRP A CD1 1
ATOM 847 C CD2 . TRP A 1 111 ? -2.041 30.866 19.157 1.00 8.52 ? 111 TRP A CD2 1
ATOM 848 N NE1 . TRP A 1 111 ? -3.421 30.755 17.453 1.00 6.30 ? 111 TRP A NE1 1
ATOM 849 C CE2 . TRP A 1 111 ? -3.243 31.351 18.566 1.00 7.60 ? 111 TRP A CE2 1
ATOM 850 C CE3 . TRP A 1 111 ? -1.624 31.390 20.359 1.00 6.13 ? 111 TRP A CE3 1
ATOM 851 C CZ2 . TRP A 1 111 ? -4.071 32.336 19.114 1.00 5.88 ? 111 TRP A CZ2 1
ATOM 852 C CZ3 . TRP A 1 111 ? -2.458 32.393 20.896 1.00 5.14 ? 111 TRP A CZ3 1
ATOM 853 C CH2 . TRP A 1 111 ? -3.647 32.814 20.318 1.00 5.53 ? 111 TRP A CH2 1
ATOM 854 N N . ARG A 1 112 ? 1.206 31.713 19.134 1.00 6.14 ? 112 ARG A N 1
ATOM 855 C CA . ARG A 1 112 ? 1.321 33.104 19.591 1.00 7.16 ? 112 ARG A CA 1
ATOM 856 C C . ARG A 1 112 ? 1.993 34.098 18.643 1.00 13.00 ? 112 ARG A C 1
ATOM 857 O O . ARG A 1 112 ? 1.458 35.195 18.374 1.00 5.49 ? 112 ARG A O 1
ATOM 858 C CB . ARG A 1 112 ? 2.129 33.197 20.901 1.00 8.48 ? 112 ARG A CB 1
ATOM 859 C CG . ARG A 1 112 ? 2.323 34.631 21.428 1.00 4.24 ? 112 ARG A CG 1
ATOM 860 C CD . ARG A 1 112 ? 3.227 34.620 22.645 1.00 6.36 ? 112 ARG A CD 1
ATOM 861 N NE . ARG A 1 112 ? 3.352 33.262 23.200 1.00 6.55 ? 112 ARG A NE 1
ATOM 862 C CZ . ARG A 1 112 ? 4.533 32.711 23.554 1.00 1.38 ? 112 ARG A CZ 1
ATOM 863 N NH1 . ARG A 1 112 ? 5.690 33.338 23.294 1.00 3.69 ? 112 ARG A NH1 1
ATOM 864 N NH2 . ARG A 1 112 ? 4.535 31.543 24.171 1.00 3.69 ? 112 ARG A NH2 1
ATOM 865 N N . ASN A 1 113 ? 3.152 33.682 18.156 1.00 7.37 ? 113 ASN A N 1
ATOM 866 C CA . ASN A 1 113 ? 3.974 34.485 17.242 1.00 4.17 ? 113 ASN A CA 1
ATOM 867 C C . ASN A 1 113 ? 3.701 34.537 15.738 1.00 4.05 ? 113 ASN A C 1
ATOM 868 O O . ASN A 1 113 ? 4.036 35.528 15.055 1.00 9.08 ? 113 ASN A O 1
ATOM 869 C CB . ASN A 1 113 ? 5.448 34.033 17.339 1.00 2.99 ? 113 ASN A CB 1
ATOM 870 C CG . ASN A 1 113 ? 6.091 34.527 18.608 1.00 7.81 ? 113 ASN A CG 1
ATOM 871 O OD1 . ASN A 1 113 ? 5.666 35.439 19.295 1.00 6.54 ? 113 ASN A OD1 1
ATOM 872 N ND2 . ASN A 1 113 ? 7.211 33.819 19.025 1.00 6.54 ? 113 ASN A ND2 1
ATOM 873 N N . ARG A 1 114 ? 3.090 33.463 15.264 1.00 10.46 ? 114 ARG A N 1
ATOM 874 C CA . ARG A 1 114 ? 2.707 33.315 13.854 1.00 8.35 ? 114 ARG A CA 1
ATOM 875 C C . ARG A 1 114 ? 1.272 33.006 13.425 1.00 9.44 ? 114 ARG A C 1
ATOM 876 O O . ARG A 1 114 ? 0.968 32.904 12.216 1.00 7.58 ? 114 ARG A O 1
ATOM 877 C CB . ARG A 1 114 ? 3.494 32.174 13.177 1.00 7.04 ? 114 ARG A CB 1
ATOM 878 C CG . ARG A 1 114 ? 4.864 31.879 13.816 1.00 4.86 ? 114 ARG A CG 1
ATOM 879 C CD . ARG A 1 114 ? 5.576 30.787 13.041 1.00 4.76 ? 114 ARG A CD 1
ATOM 880 N NE . ARG A 1 114 ? 5.894 31.230 11.674 1.00 10.02 ? 114 ARG A NE 1
ATOM 881 C CZ . ARG A 1 114 ? 6.600 30.482 10.797 1.00 3.54 ? 114 ARG A CZ 1
ATOM 882 N NH1 . ARG A 1 114 ? 7.459 29.545 11.227 1.00 4.40 ? 114 ARG A NH1 1
ATOM 883 N NH2 . ARG A 1 114 ? 6.427 30.680 9.502 1.00 4.40 ? 114 ARG A NH2 1
ATOM 884 N N . CYS A 1 115 ? 0.424 32.870 14.433 1.00 3.86 ? 115 CYS A N 1
ATOM 885 C CA . CYS A 1 115 ? -0.977 32.469 14.254 1.00 5.72 ? 115 CYS A CA 1
ATOM 886 C C . CYS A 1 115 ? -1.939 33.510 14.827 1.00 8.42 ? 115 CYS A C 1
ATOM 887 O O . CYS A 1 115 ? -2.800 34.059 14.105 1.00 10.34 ? 115 CYS A O 1
ATOM 888 C CB . CYS A 1 115 ? -1.473 31.102 14.660 1.00 8.91 ? 115 CYS A CB 1
ATOM 889 S SG . CYS A 1 115 ? -0.692 29.682 13.829 1.00 17.65 ? 115 CYS A SG 1
ATOM 890 N N . LYS A 1 116 ? -1.762 33.759 16.116 1.00 13.98 ? 116 LYS A N 1
ATOM 891 C CA . LYS A 1 116 ? -2.486 34.814 16.838 1.00 6.58 ? 116 LYS A CA 1
ATOM 892 C C . LYS A 1 116 ? -2.683 36.087 16.014 1.00 9.01 ? 116 LYS A C 1
ATOM 893 O O . LYS A 1 116 ? -1.707 36.766 15.631 1.00 7.10 ? 116 LYS A O 1
ATOM 894 C CB . LYS A 1 116 ? -1.752 35.214 18.113 1.00 3.17 ? 116 LYS A CB 1
ATOM 895 C CG . LYS A 1 116 ? -2.639 35.792 19.199 1.00 5.97 ? 116 LYS A CG 1
ATOM 896 C CD . LYS A 1 116 ? -2.044 35.546 20.581 1.00 4.24 ? 116 LYS A CD 1
ATOM 897 C CE . LYS A 1 116 ? -2.520 36.581 21.588 1.00 5.25 ? 116 LYS A CE 1
ATOM 898 N NZ . LYS A 1 116 ? -1.714 36.521 22.827 1.00 7.60 ? 116 LYS A NZ 1
ATOM 899 N N . GLY A 1 117 ? -3.951 36.379 15.766 1.00 5.56 ? 117 GLY A N 1
ATOM 900 C CA . GLY A 1 117 ? -4.378 37.635 15.138 1.00 5.29 ? 117 GLY A CA 1
ATOM 901 C C . GLY A 1 117 ? -4.172 37.815 13.634 1.00 4.38 ? 117 GLY A C 1
ATOM 902 O O . GLY A 1 117 ? -3.896 38.934 13.149 1.00 5.66 ? 117 GLY A O 1
ATOM 903 N N . THR A 1 118 ? -4.318 36.702 12.932 1.00 7.50 ? 118 THR A N 1
ATOM 904 C CA . THR A 1 118 ? -4.023 36.614 11.496 1.00 5.50 ? 118 THR A CA 1
ATOM 905 C C . THR A 1 118 ? -5.438 36.035 11.459 1.00 8.63 ? 118 THR A C 1
ATOM 906 O O . THR A 1 118 ? -6.058 35.778 12.513 1.00 8.51 ? 118 THR A O 1
ATOM 907 C CB . THR A 1 118 ? -2.752 35.756 11.344 1.00 4.45 ? 118 THR A CB 1
ATOM 908 O OG1 . THR A 1 118 ? -3.207 34.423 11.555 1.00 7.81 ? 118 THR A OG1 1
ATOM 909 C CG2 . THR A 1 118 ? -1.690 36.117 12.347 1.00 6.13 ? 118 THR A CG2 1
ATOM 910 N N . ASP A 1 119 ? -5.909 35.841 10.237 1.00 7.42 ? 119 ASP A N 1
ATOM 911 C CA . ASP A 1 119 ? -7.293 35.432 9.966 1.00 3.26 ? 119 ASP A CA 1
ATOM 912 C C . ASP A 1 119 ? -6.909 33.976 9.700 1.00 6.67 ? 119 ASP A C 1
ATOM 913 O O . ASP A 1 119 ? -6.432 33.626 8.599 1.00 8.90 ? 119 ASP A O 1
ATOM 914 C CB . ASP A 1 119 ? -7.860 36.269 8.799 1.00 3.54 ? 119 ASP A CB 1
ATOM 915 C CG . ASP A 1 119 ? -8.096 35.418 7.580 1.00 6.73 ? 119 ASP A CG 1
ATOM 916 O OD1 . ASP A 1 119 ? -9.160 35.320 6.994 1.00 1.85 ? 119 ASP A OD1 1
ATOM 917 O OD2 . ASP A 1 119 ? -7.128 34.853 7.148 1.00 1.85 ? 119 ASP A OD2 1
ATOM 918 N N . VAL A 1 120 ? -7.134 33.163 10.721 1.00 5.88 ? 120 VAL A N 1
ATOM 919 C CA . VAL A 1 120 ? -6.730 31.751 10.726 1.00 6.10 ? 120 VAL A CA 1
ATOM 920 C C . VAL A 1 120 ? -7.663 30.801 9.977 1.00 5.79 ? 120 VAL A C 1
ATOM 921 O O . VAL A 1 120 ? -7.279 29.664 9.623 1.00 5.29 ? 120 VAL A O 1
ATOM 922 C CB . VAL A 1 120 ? -6.614 31.252 12.160 1.00 5.76 ? 120 VAL A CB 1
ATOM 923 C CG1 . VAL A 1 120 ? -5.449 31.869 12.972 1.00 4.65 ? 120 VAL A CG1 1
ATOM 924 C CG2 . VAL A 1 120 ? -7.927 31.324 12.894 1.00 4.65 ? 120 VAL A CG2 1
ATOM 925 N N . GLN A 1 121 ? -8.870 31.296 9.750 1.00 5.19 ? 121 GLN A N 1
ATOM 926 C CA . GLN A 1 121 ? -9.825 30.681 8.823 1.00 6.02 ? 121 GLN A CA 1
ATOM 927 C C . GLN A 1 121 ? -9.328 30.237 7.452 1.00 6.68 ? 121 GLN A C 1
ATOM 928 O O . GLN A 1 121 ? -9.892 29.314 6.827 1.00 5.82 ? 121 GLN A O 1
ATOM 929 C CB . GLN A 1 121 ? -10.949 31.655 8.600 1.00 6.94 ? 121 GLN A CB 1
ATOM 930 C CG . GLN A 1 121 ? -11.879 31.743 9.729 1.00 1.72 ? 121 GLN A CG 1
ATOM 931 C CD . GLN A 1 121 ? -13.137 32.586 9.474 1.00 0.91 ? 121 GLN A CD 1
ATOM 932 O OE1 . GLN A 1 121 ? -14.225 32.236 10.048 1.00 2.30 ? 121 GLN A OE1 1
ATOM 933 N NE2 . GLN A 1 121 ? -13.029 33.623 8.757 1.00 2.30 ? 121 GLN A NE2 1
ATOM 934 N N . ALA A 1 122 ? -8.270 30.906 7.020 1.00 7.87 ? 122 ALA A N 1
ATOM 935 C CA . ALA A 1 122 ? -7.629 30.645 5.725 1.00 7.72 ? 122 ALA A CA 1
ATOM 936 C C . ALA A 1 122 ? -7.007 29.250 5.645 1.00 6.20 ? 122 ALA A C 1
ATOM 937 O O . ALA A 1 122 ? -6.693 28.747 4.544 1.00 5.55 ? 122 ALA A O 1
ATOM 938 C CB . ALA A 1 122 ? -6.469 31.642 5.564 1.00 2.87 ? 122 ALA A CB 1
ATOM 939 N N . TRP A 1 123 ? -6.851 28.660 6.819 1.00 5.88 ? 123 TRP A N 1
ATOM 940 C CA . TRP A 1 123 ? -6.268 27.322 6.975 1.00 6.99 ? 123 TRP A CA 1
ATOM 941 C C . TRP A 1 123 ? -7.232 26.167 6.703 1.00 9.22 ? 123 TRP A C 1
ATOM 942 O O . TRP A 1 123 ? -6.815 25.056 6.309 1.00 6.32 ? 123 TRP A O 1
ATOM 943 C CB . TRP A 1 123 ? -5.714 27.188 8.393 1.00 4.93 ? 123 TRP A CB 1
ATOM 944 C CG . TRP A 1 123 ? -4.401 28.049 8.492 1.00 6.07 ? 123 TRP A CG 1
ATOM 945 C CD1 . TRP A 1 123 ? -4.165 29.156 9.207 1.00 6.33 ? 123 TRP A CD1 1
ATOM 946 C CD2 . TRP A 1 123 ? -3.187 27.756 7.863 1.00 5.36 ? 123 TRP A CD2 1
ATOM 947 N NE1 . TRP A 1 123 ? -2.809 29.614 8.969 1.00 6.66 ? 123 TRP A NE1 1
ATOM 948 C CE2 . TRP A 1 123 ? -2.238 28.759 8.217 1.00 7.60 ? 123 TRP A CE2 1
ATOM 949 C CE3 . TRP A 1 123 ? -2.804 26.736 7.023 1.00 6.01 ? 123 TRP A CE3 1
ATOM 950 C CZ2 . TRP A 1 123 ? -0.910 28.801 7.782 1.00 3.84 ? 123 TRP A CZ2 1
ATOM 951 C CZ3 . TRP A 1 123 ? -1.467 26.796 6.578 1.00 5.99 ? 123 TRP A CZ3 1
ATOM 952 C CH2 . TRP A 1 123 ? -0.553 27.762 6.976 1.00 5.99 ? 123 TRP A CH2 1
ATOM 953 N N . ILE A 1 124 ? -8.504 26.465 6.917 1.00 8.62 ? 124 ILE A N 1
ATOM 954 C CA . ILE A 1 124 ? -9.607 25.561 6.574 1.00 3.57 ? 124 ILE A CA 1
ATOM 955 C C . ILE A 1 124 ? -10.546 25.869 5.406 1.00 4.85 ? 124 ILE A C 1
ATOM 956 O O . ILE A 1 124 ? -11.634 25.266 5.278 1.00 6.08 ? 124 ILE A O 1
ATOM 957 C CB . ILE A 1 124 ? -10.605 25.401 7.747 1.00 7.88 ? 124 ILE A CB 1
ATOM 958 C CG1 . ILE A 1 124 ? -11.101 26.762 8.307 1.00 3.94 ? 124 ILE A CG1 1
ATOM 959 C CG2 . ILE A 1 124 ? -9.812 24.518 8.711 1.00 5.63 ? 124 ILE A CG2 1
ATOM 960 C CD1 . ILE A 1 124 ? -12.219 26.630 9.363 1.00 3.97 ? 124 ILE A CD1 1
ATOM 961 N N . ARG A 1 125 ? -10.094 26.800 4.579 1.00 5.74 ? 125 ARG A N 1
ATOM 962 C CA . ARG A 1 125 ? -10.680 27.053 3.257 1.00 7.80 ? 125 ARG A CA 1
ATOM 963 C C . ARG A 1 125 ? -10.400 25.834 2.377 1.00 4.30 ? 125 ARG A C 1
ATOM 964 O O . ARG A 1 125 ? -9.302 25.241 2.427 1.00 5.59 ? 125 ARG A O 1
ATOM 965 C CB . ARG A 1 125 ? -10.079 28.318 2.611 1.00 2.09 ? 125 ARG A CB 1
ATOM 966 C CG . ARG A 1 125 ? -10.882 29.607 2.869 1.00 1.23 ? 125 ARG A CG 1
ATOM 967 C CD . ARG A 1 125 ? -10.241 30.773 2.143 1.00 2.55 ? 125 ARG A CD 1
ATOM 968 N NE . ARG A 1 125 ? -9.998 31.898 3.060 1.00 1.58 ? 125 ARG A NE 1
ATOM 969 C CZ . ARG A 1 125 ? -9.027 32.814 2.868 1.00 1.00 ? 125 ARG A CZ 1
ATOM 970 N NH1 . ARG A 1 125 ? -8.153 32.687 1.860 1.00 2.27 ? 125 ARG A NH1 1
ATOM 971 N NH2 . ARG A 1 125 ? -8.950 33.847 3.688 1.00 2.27 ? 125 ARG A NH2 1
ATOM 972 N N . GLY A 1 126 ? -11.408 25.495 1.588 1.00 6.66 ? 126 GLY A N 1
ATOM 973 C CA . GLY A 1 126 ? -11.354 24.358 0.661 1.00 1.76 ? 126 GLY A CA 1
ATOM 974 C C . GLY A 1 126 ? -11.981 23.090 1.241 1.00 5.62 ? 126 GLY A C 1
ATOM 975 O O . GLY A 1 126 ? -12.497 22.227 0.498 1.00 1.37 ? 126 GLY A O 1
ATOM 976 N N . CYS A 1 127 ? -11.923 23.014 2.562 1.00 7.45 ? 127 CYS A N 1
ATOM 977 C CA . CYS A 1 127 ? -12.328 21.822 3.316 1.00 4.38 ? 127 CYS A CA 1
ATOM 978 C C . CYS A 1 127 ? -13.810 21.466 3.444 1.00 5.55 ? 127 CYS A C 1
ATOM 979 O O . CYS A 1 127 ? -14.658 22.333 3.747 1.00 5.82 ? 127 CYS A O 1
ATOM 980 C CB . CYS A 1 127 ? -11.477 21.725 4.558 1.00 1.50 ? 127 CYS A CB 1
ATOM 981 S SG . CYS A 1 127 ? -9.740 22.242 4.384 1.00 14.60 ? 127 CYS A SG 1
ATOM 982 N N . ARG A 1 128 ? -14.081 20.191 3.213 1.00 4.41 ? 128 ARG A N 1
ATOM 983 C CA . ARG A 1 128 ? -15.407 19.600 3.434 1.00 2.69 ? 128 ARG A CA 1
ATOM 984 C C . ARG A 1 128 ? -15.228 19.414 4.941 1.00 7.31 ? 128 ARG A C 1
ATOM 985 O O . ARG A 1 128 ? -14.487 18.516 5.396 1.00 1.90 ? 128 ARG A O 1
ATOM 986 C CB . ARG A 1 128 ? -15.590 18.312 2.604 1.00 0.35 ? 128 ARG A CB 1
ATOM 987 C CG . ARG A 1 128 ? -14.719 18.243 1.335 1.00 1.36 ? 128 ARG A CG 1
ATOM 988 C CD . ARG A 1 128 ? -14.891 16.897 0.658 1.00 3.92 ? 128 ARG A CD 1
ATOM 989 N NE . ARG A 1 128 ? -13.854 16.681 -0.364 1.00 0.25 ? 128 ARG A NE 1
ATOM 990 C CZ . ARG A 1 128 ? -13.411 15.458 -0.724 1.00 0.54 ? 128 ARG A CZ 1
ATOM 991 N NH1 . ARG A 1 128 ? -13.787 14.365 -0.047 1.00 2.81 ? 128 ARG A NH1 1
ATOM 992 N NH2 . ARG A 1 128 ? -12.600 15.351 -1.762 1.00 2.81 ? 128 ARG A NH2 1
ATOM 993 N N . LEU A 1 129 ? -15.920 20.270 5.677 1.00 1.46 ? 129 LEU A N 1
ATOM 994 C CA . LEU A 1 129 ? -15.930 20.242 7.145 1.00 6.53 ? 129 LEU A CA 1
ATOM 995 C C . LEU A 1 129 ? -17.437 20.359 7.380 1.00 8.26 ? 129 LEU A C 1
ATOM 996 O O . LEU A 1 129 ? -18.187 20.864 6.516 1.00 4.34 ? 129 LEU A O 1
ATOM 997 C CB . LEU A 1 129 ? -15.086 21.404 7.703 1.00 4.41 ? 129 LEU A CB 1
ATOM 998 C CG . LEU A 1 129 ? -13.595 21.390 7.436 1.00 3.74 ? 129 LEU A CG 1
ATOM 999 C CD1 . LEU A 1 129 ? -12.954 22.586 8.097 1.00 3.02 ? 129 LEU A CD1 1
ATOM 1000 C CD2 . LEU A 1 129 ? -12.974 20.117 7.959 1.00 3.02 ? 129 LEU A CD2 1
ATOM 1001 O OXT . LEU A 1 129 ? -17.840 19.891 8.551 1.00 4.69 ? 129 LEU A OXT 1
HETATM 1002 O O . HOH B 2 . ? 1.437 16.676 19.902 1.00 7.36 ? 130 HOH A O 1
HETATM 1003 O O . HOH B 2 . ? -0.616 11.133 19.523 1.00 8.12 ? 131 HOH A O 1
HETATM 1004 O O . HOH B 2 . ? -1.859 12.396 4.827 1.00 5.12 ? 132 HOH A O 1
HETATM 1005 O O . HOH B 2 . ? -4.156 10.145 2.848 1.00 5.71 ? 133 HOH A O 1
HETATM 1006 O O . HOH B 2 . ? -11.782 17.733 4.758 1.00 6.95 ? 134 HOH A O 1
HETATM 1007 O O . HOH B 2 . ? 3.243 19.918 5.368 1.00 7.67 ? 135 HOH A O 1
HETATM 1008 O O . HOH B 2 . ? -14.650 25.062 4.959 1.00 8.62 ? 136 HOH A O 1
HETATM 1009 O O . HOH B 2 . ? -14.388 26.920 2.787 1.00 9.02 ? 137 HOH A O 1
HETATM 1010 O O . HOH B 2 . A -14.817 29.031 5.604 1.00 8.87 ? 138 HOH A O 1
HETATM 1011 O O . HOH B 2 . ? -2.283 26.351 3.043 1.00 5.44 ? 139 HOH A O 1
HETATM 1012 O O . HOH B 2 . ? -5.837 19.355 2.104 1.00 8.42 ? 140 HOH A O 1
HETATM 1013 O O . HOH B 2 . ? -8.404 16.734 1.291 1.00 3.13 ? 141 HOH A O 1
HETATM 1014 O O . HOH B 2 . ? -12.544 32.373 13.163 1.00 5.87 ? 142 HOH A O 1
HETATM 1015 O O . HOH B 2 . ? -14.006 31.452 8.669 1.00 6.10 ? 143 HOH A O 1
HETATM 1016 O O . HOH B 2 . ? -11.974 34.750 9.022 1.00 4.56 ? 144 HOH A O 1
HETATM 1017 O O . HOH B 2 . ? -3.488 37.134 7.629 1.00 8.16 ? 145 HOH A O 1
HETATM 1018 O O . HOH B 2 . ? -0.935 32.866 8.179 1.00 8.06 ? 146 HOH A O 1
HETATM 1019 O O . HOH B 2 . ? 8.083 28.178 8.105 1.00 10.17 ? 147 HOH A O 1
HETATM 1020 O O . HOH B 2 . ? 7.499 23.692 4.296 1.00 6.63 ? 148 HOH A O 1
HETATM 1021 O O . HOH B 2 . ? 6.355 15.951 3.994 1.00 7.31 ? 149 HOH A O 1
HETATM 1022 O O . HOH B 2 . ? 3.643 6.779 10.177 1.00 8.23 ? 150 HOH A O 1
HETATM 1023 O O . HOH B 2 . ? 5.834 11.190 9.364 1.00 8.56 ? 151 HOH A O 1
HETATM 1024 O O . HOH B 2 . ? 6.196 10.517 6.878 1.00 9.68 ? 152 HOH A O 1
HETATM 1025 O O . HOH B 2 . ? -11.373 28.950 11.880 1.00 6.95 ? 153 HOH A O 1
HETATM 1026 O O . HOH B 2 . ? -10.186 35.036 12.278 1.00 6.30 ? 154 HOH A O 1
HETATM 1027 O O . HOH B 2 . A -10.492 37.474 13.389 1.00 6.45 ? 155 HOH A O 1
HETATM 1028 O O . HOH B 2 . ? 4.486 33.231 9.936 1.00 8.28 ? 156 HOH A O 1
HETATM 1029 O O . HOH B 2 . ? 2.422 33.719 9.723 1.00 6.58 ? 157 HOH A O 1
HETATM 1030 O O . HOH B 2 . ? 7.321 25.129 11.024 1.00 8.18 ? 158 HOH A O 1
HETATM 1031 O O . HOH B 2 . ? 8.807 22.732 10.368 1.00 7.01 ? 159 HOH A O 1
HETATM 1032 O O . HOH B 2 . ? 8.773 21.508 12.167 1.00 7.49 ? 160 HOH A O 1
HETATM 1033 O O . HOH B 2 . ? 10.270 18.653 12.446 1.00 9.22 ? 161 HOH A O 1
HETATM 1034 O O . HOH B 2 . ? 9.016 20.792 14.248 1.00 6.89 ? 162 HOH A O 1
HETATM 1035 O O . HOH B 2 . ? 9.050 18.423 10.724 1.00 8.09 ? 163 HOH A O 1
HETATM 1036 O O . HOH B 2 . ? 8.892 18.409 7.801 1.00 7.64 ? 164 HOH A O 1
HETATM 1037 O O . HOH B 2 . ? 1.063 4.296 10.283 1.00 7.03 ? 165 HOH A O 1
HETATM 1038 O O . HOH B 2 . ? 0.337 36.004 8.597 1.00 4.43 ? 166 HOH A O 1
HETATM 1039 O O . HOH B 2 . ? 7.675 28.515 14.300 1.00 8.85 ? 167 HOH A O 1
HETATM 1040 O O . HOH B 2 . ? 11.790 13.378 14.714 1.00 7.52 ? 168 HOH A O 1
HETATM 1041 O O . HOH B 2 . ? 3.640 7.823 12.635 1.00 6.37 ? 169 HOH A O 1
HETATM 1042 O O . HOH B 2 . ? -9.445 10.218 12.204 1.00 6.53 ? 170 HOH A O 1
HETATM 1043 O O . HOH B 2 . ? -6.642 10.502 13.858 1.00 6.78 ? 171 HOH A O 1
HETATM 1044 O O . HOH B 2 . ? -8.352 8.342 15.325 1.00 6.10 ? 172 HOH A O 1
HETATM 1045 O O . HOH B 2 . ? -15.203 19.952 17.200 1.00 7.42 ? 173 HOH A O 1
HETATM 1046 O O . HOH B 2 . ? -0.280 12.094 16.668 1.00 6.24 ? 174 HOH A O 1
HETATM 1047 O O . HOH B 2 . ? 7.849 31.304 16.993 1.00 9.10 ? 175 HOH A O 1
HETATM 1048 O O . HOH B 2 . ? 4.020 38.457 18.217 1.00 7.91 ? 176 HOH A O 1
HETATM 1049 O O . HOH B 2 . ? 9.866 28.672 17.801 1.00 8.14 ? 177 HOH A O 1
HETATM 1050 O O . HOH B 2 . ? 7.959 26.127 18.003 1.00 7.34 ? 178 HOH A O 1
HETATM 1051 O O . HOH B 2 . ? -7.029 36.080 14.705 1.00 7.81 ? 179 HOH A O 1
HETATM 1052 O O . HOH B 2 . ? -1.986 4.781 18.256 1.00 3.13 ? 180 HOH A O 1
HETATM 1053 O O . HOH B 2 . ? 1.193 4.674 15.427 1.00 7.40 ? 181 HOH A O 1
HETATM 1054 O O . HOH B 2 . ? 2.913 5.353 18.397 1.00 7.25 ? 182 HOH A O 1
HETATM 1055 O O . HOH B 2 . ? 3.668 4.569 16.307 1.00 6.62 ? 183 HOH A O 1
HETATM 1056 O O . HOH B 2 . ? -1.140 40.137 17.624 1.00 2.45 ? 184 HOH A O 1
HETATM 1057 O O . HOH B 2 . ? -16.611 8.399 17.694 1.00 5.75 ? 185 HOH A O 1
HETATM 1058 O O . HOH B 2 . ? -17.022 15.334 18.866 1.00 6.34 ? 186 HOH A O 1
HETATM 1059 O O . HOH B 2 . A -17.386 17.070 17.778 1.00 5.50 ? 187 HOH A O 1
HETATM 1060 O O . HOH B 2 . ? 9.171 23.006 19.600 1.00 7.66 ? 188 HOH A O 1
HETATM 1061 O O . HOH B 2 . ? 12.518 23.592 19.879 1.00 5.87 ? 189 HOH A O 1
HETATM 1062 O O . HOH B 2 . ? 11.805 25.700 19.768 1.00 7.07 ? 190 HOH A O 1
HETATM 1063 O O . HOH B 2 . ? -2.903 8.394 19.893 1.00 6.82 ? 191 HOH A O 1
HETATM 1064 O O . HOH B 2 . ? -10.705 7.515 18.789 1.00 6.40 ? 192 HOH A O 1
HETATM 1065 O O . HOH B 2 . ? -18.054 19.827 19.163 1.00 5.31 ? 193 HOH A O 1
HETATM 1066 O O . HOH B 2 . ? 16.507 19.005 18.243 1.00 5.96 ? 194 HOH A O 1
HETATM 1067 O O . HOH B 2 . ? 16.616 21.688 17.758 1.00 8.31 ? 195 HOH A O 1
HETATM 1068 O O . HOH B 2 . ? -0.442 2.991 20.757 1.00 9.35 ? 196 HOH A O 1
HETATM 1069 O O . HOH B 2 . ? 5.822 23.508 22.833 1.00 6.95 ? 197 HOH A O 1
HETATM 1070 O O . HOH B 2 . A 5.587 23.934 25.215 1.00 7.82 ? 198 HOH A O 1
HETATM 1071 O O . HOH B 2 . ? 2.697 23.898 23.970 1.00 7.81 ? 199 HOH A O 1
HETATM 1072 O O . HOH B 2 . ? 6.260 26.555 22.268 1.00 6.56 ? 200 HOH A O 1
HETATM 1073 O O . HOH B 2 . ? 7.740 23.642 24.040 1.00 8.03 ? 201 HOH A O 1
HETATM 1074 O O . HOH B 2 . ? 13.719 26.877 24.205 1.00 6.74 ? 202 HOH A O 1
HETATM 1075 O O . HOH B 2 . ? 19.999 21.494 24.138 1.00 7.27 ? 203 HOH A O 1
HETATM 1076 O O . HOH B 2 . ? -14.883 14.517 24.305 1.00 7.58 ? 204 HOH A O 1
HETATM 1077 O O . HOH B 2 . ? -16.707 16.553 21.692 1.00 7.33 ? 205 HOH A O 1
HETATM 1078 O O . HOH B 2 . ? 3.717 21.076 26.042 1.00 7.60 ? 206 HOH A O 1
HETATM 1079 O O . HOH B 2 . ? 7.748 27.790 26.634 1.00 9.63 ? 207 HOH A O 1
HETATM 1080 O O . HOH B 2 . ? 13.889 14.951 26.751 1.00 8.82 ? 208 HOH A O 1
HETATM 1081 O O . HOH B 2 . ? -4.510 8.787 25.141 1.00 7.40 ? 209 HOH A O 1
HETATM 1082 O O . HOH B 2 . ? 7.236 32.376 25.121 1.00 9.58 ? 210 HOH A O 1
HETATM 1083 O O . HOH B 2 . ? -2.571 26.932 28.686 1.00 6.90 ? 211 HOH A O 1
HETATM 1084 O O . HOH B 2 . ? 3.010 29.072 30.876 1.00 8.66 ? 212 HOH A O 1
HETATM 1085 O O . HOH B 2 . ? 21.502 19.730 28.267 1.00 6.85 ? 213 HOH A O 1
HETATM 1086 O O . HOH B 2 . ? 17.979 16.390 30.324 1.00 6.39 ? 214 HOH A O 1
HETATM 1087 O O . HOH B 2 . ? -9.097 19.616 31.367 1.00 6.26 ? 215 HOH A O 1
HETATM 1088 O O . HOH B 2 . ? 0.764 36.101 30.952 1.00 7.53 ? 216 HOH A O 1
HETATM 1089 O O . HOH B 2 . ? -12.099 23.975 29.968 1.00 7.26 ? 217 HOH A O 1
HETATM 1090 O O . HOH B 2 . ? -12.554 12.554 28.425 0.50 7.79 ? 218 HOH A O 1
HETATM 1091 O O . HOH B 2 . ? 8.199 26.198 32.854 1.00 8.38 ? 219 HOH A O 1
HETATM 1092 O O . HOH B 2 . ? 10.629 24.833 34.084 1.00 7.70 ? 220 HOH A O 1
HETATM 1093 O O . HOH B 2 . ? 4.504 27.893 34.299 1.00 8.44 ? 221 HOH A O 1
HETATM 1094 O O . HOH B 2 . ? 11.951 12.339 32.724 1.00 9.06 ? 222 HOH A O 1
HETATM 1095 O O . HOH B 2 . ? -5.010 10.314 32.505 1.00 8.12 ? 223 HOH A O 1
HETATM 1096 O O . HOH B 2 . ? 15.048 22.720 35.229 1.00 7.00 ? 224 HOH A O 1
HETATM 1097 O O . HOH B 2 . ? -0.828 22.595 35.395 1.00 6.41 ? 225 HOH A O 1
HETATM 1098 O O . HOH B 2 . ? -1.945 24.463 33.952 1.00 6.93 ? 226 HOH A O 1
HETATM 1099 O O . HOH B 2 . ? -2.131 25.946 32.449 1.00 7.49 ? 227 HOH A O 1
HETATM 1100 O O . HOH B 2 . ? -4.626 21.858 33.367 1.00 6.01 ? 228 HOH A O 1
HETATM 1101 O O . HOH B 2 . ? -4.472 18.437 36.114 1.00 6.67 ? 229 HOH A O 1
HETATM 1102 O O . HOH B 2 . ? -2.560 14.544 36.556 1.00 6.87 ? 230 HOH A O 1
#
pyausaxs/tests/files/Ag_crystal.cif 0000664 0000000 0000000 00000040726 15127143116 0017764 0 ustar 00root root 0000000 0000000 data_image0
_chemical_formula_structural Ag201
_chemical_formula_sum "Ag201"
_cell_length_a 26.3448
_cell_length_b 26.3448
_cell_length_c 26.3448
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag1 1.0 0.1940970958215663 0.42412315333576267 0.42412315333576267 1.0000
Ag Ag2 1.0 0.26936806770216515 0.34618267324101915 0.42269844295648484 1.0000
Ag Ag3 1.0 0.26936806770216515 0.42269844295648484 0.34618267324101915 1.0000
Ag Ag4 1.0 0.34618267324101915 0.26936806770216515 0.42269844295648484 1.0000
Ag Ag5 1.0 0.42412315333576267 0.1940970958215663 0.42412315333576267 1.0000
Ag Ag6 1.0 0.42269844295648484 0.26936806770216515 0.34618267324101915 1.0000
Ag Ag7 1.0 0.34618267324101915 0.42269844295648484 0.26936806770216515 1.0000
Ag Ag8 1.0 0.42269844295648484 0.34618267324101915 0.26936806770216515 1.0000
Ag Ag9 1.0 0.42412315333576267 0.42412315333576267 0.1940970958215663 1.0000
Ag Ag10 1.0 0.3462151206310164 0.3462151206310164 0.3462151206310164 1.0000
Ag Ag11 1.0 0.3459187748625915 0.4226816586195379 0.4226816586195379 1.0000
Ag Ag12 1.0 0.4226816586195379 0.3459187748625915 0.4226816586195379 1.0000
Ag Ag13 1.0 0.4226816586195379 0.4226816586195379 0.3459187748625915 1.0000
Ag Ag14 1.0 0.2707958405453828 0.2707958405453828 0.5 1.0000
Ag Ag15 1.0 0.1958268531171237 0.348281540569676 0.5 1.0000
Ag Ag16 1.0 0.1940970958215663 0.42412315333576267 0.5758768466642374 1.0000
Ag Ag17 1.0 0.26936806770216515 0.34618267324101915 0.5773015570435153 1.0000
Ag Ag18 1.0 0.27006163683155693 0.4233983742522244 0.5 1.0000
Ag Ag19 1.0 0.26936806770216515 0.42269844295648484 0.653817326758981 1.0000
Ag Ag20 1.0 0.348281540569676 0.1958268531171237 0.5 1.0000
Ag Ag21 1.0 0.34618267324101915 0.26936806770216515 0.5773015570435153 1.0000
Ag Ag22 1.0 0.42412315333576267 0.1940970958215663 0.5758768466642374 1.0000
Ag Ag23 1.0 0.4233983742522244 0.27006163683155693 0.5 1.0000
Ag Ag24 1.0 0.42269844295648484 0.26936806770216515 0.653817326758981 1.0000
Ag Ag25 1.0 0.34604173878716105 0.34604173878716105 0.5 1.0000
Ag Ag26 1.0 0.3459187748625915 0.4226816586195379 0.5773183413804622 1.0000
Ag Ag27 1.0 0.4226816586195379 0.3459187748625915 0.5773183413804622 1.0000
Ag Ag28 1.0 0.42268413576872854 0.42268413576872854 0.5 1.0000
Ag Ag29 1.0 0.3462151206310164 0.3462151206310164 0.6537848793689837 1.0000
Ag Ag30 1.0 0.34618267324101915 0.42269844295648484 0.730631932297835 1.0000
Ag Ag31 1.0 0.42269844295648484 0.34618267324101915 0.730631932297835 1.0000
Ag Ag32 1.0 0.4226816586195379 0.4226816586195379 0.6540812251374085 1.0000
Ag Ag33 1.0 0.42412315333576267 0.42412315333576267 0.8059029041784337 1.0000
Ag Ag34 1.0 0.2707958405453828 0.5 0.2707958405453828 1.0000
Ag Ag35 1.0 0.1958268531171237 0.5 0.348281540569676 1.0000
Ag Ag36 1.0 0.1940970958215663 0.5758768466642374 0.42412315333576267 1.0000
Ag Ag37 1.0 0.27006163683155693 0.5 0.4233983742522244 1.0000
Ag Ag38 1.0 0.26936806770216515 0.5773015570435153 0.34618267324101915 1.0000
Ag Ag39 1.0 0.26936806770216515 0.653817326758981 0.42269844295648484 1.0000
Ag Ag40 1.0 0.348281540569676 0.5 0.1958268531171237 1.0000
Ag Ag41 1.0 0.34618267324101915 0.5773015570435153 0.26936806770216515 1.0000
Ag Ag42 1.0 0.4233983742522244 0.5 0.27006163683155693 1.0000
Ag Ag43 1.0 0.42412315333576267 0.5758768466642374 0.1940970958215663 1.0000
Ag Ag44 1.0 0.34604173878716105 0.5 0.34604173878716105 1.0000
Ag Ag45 1.0 0.3459187748625915 0.5773183413804622 0.4226816586195379 1.0000
Ag Ag46 1.0 0.42268413576872854 0.5 0.42268413576872854 1.0000
Ag Ag47 1.0 0.4226816586195379 0.5773183413804622 0.3459187748625915 1.0000
Ag Ag48 1.0 0.42269844295648484 0.653817326758981 0.26936806770216515 1.0000
Ag Ag49 1.0 0.3462151206310164 0.6537848793689837 0.3462151206310164 1.0000
Ag Ag50 1.0 0.34618267324101915 0.730631932297835 0.42269844295648484 1.0000
Ag Ag51 1.0 0.4226816586195379 0.6540812251374085 0.4226816586195379 1.0000
Ag Ag52 1.0 0.42269844295648484 0.730631932297835 0.34618267324101915 1.0000
Ag Ag53 1.0 0.42412315333576267 0.8059029041784337 0.42412315333576267 1.0000
Ag Ag54 1.0 0.19221426657253046 0.5 0.5 1.0000
Ag Ag55 1.0 0.1940970958215663 0.5758768466642374 0.5758768466642374 1.0000
Ag Ag56 1.0 0.27006163683155693 0.5 0.5766016257477757 1.0000
Ag Ag57 1.0 0.27006163683155693 0.5766016257477757 0.5 1.0000
Ag Ag58 1.0 0.1958268531171237 0.5 0.651718459430324 1.0000
Ag Ag59 1.0 0.2707958405453828 0.5 0.7292041594546173 1.0000
Ag Ag60 1.0 0.26936806770216515 0.5773015570435153 0.653817326758981 1.0000
Ag Ag61 1.0 0.1958268531171237 0.651718459430324 0.5 1.0000
Ag Ag62 1.0 0.26936806770216515 0.653817326758981 0.5773015570435153 1.0000
Ag Ag63 1.0 0.2707958405453828 0.7292041594546173 0.5 1.0000
Ag Ag64 1.0 0.3467180502414139 0.5 0.5 1.0000
Ag Ag65 1.0 0.3459187748625915 0.5773183413804622 0.5773183413804622 1.0000
Ag Ag66 1.0 0.42268413576872854 0.5 0.5773158642312715 1.0000
Ag Ag67 1.0 0.42268413576872854 0.5773158642312715 0.5 1.0000
Ag Ag68 1.0 0.34604173878716105 0.5 0.653958261212839 1.0000
Ag Ag69 1.0 0.34618267324101915 0.5773015570435153 0.730631932297835 1.0000
Ag Ag70 1.0 0.4233983742522244 0.5 0.7299383631684431 1.0000
Ag Ag71 1.0 0.4226816586195379 0.5773183413804622 0.6540812251374085 1.0000
Ag Ag72 1.0 0.348281540569676 0.5 0.8041731468828763 1.0000
Ag Ag73 1.0 0.42412315333576267 0.5758768466642374 0.8059029041784337 1.0000
Ag Ag74 1.0 0.34604173878716105 0.653958261212839 0.5 1.0000
Ag Ag75 1.0 0.34618267324101915 0.730631932297835 0.5773015570435153 1.0000
Ag Ag76 1.0 0.4226816586195379 0.6540812251374085 0.5773183413804622 1.0000
Ag Ag77 1.0 0.4233983742522244 0.7299383631684431 0.5 1.0000
Ag Ag78 1.0 0.3462151206310164 0.6537848793689837 0.6537848793689837 1.0000
Ag Ag79 1.0 0.42269844295648484 0.653817326758981 0.730631932297835 1.0000
Ag Ag80 1.0 0.42269844295648484 0.730631932297835 0.653817326758981 1.0000
Ag Ag81 1.0 0.348281540569676 0.8041731468828763 0.5 1.0000
Ag Ag82 1.0 0.42412315333576267 0.8059029041784337 0.5758768466642374 1.0000
Ag Ag83 1.0 0.5 0.2707958405453828 0.2707958405453828 1.0000
Ag Ag84 1.0 0.5 0.1958268531171237 0.348281540569676 1.0000
Ag Ag85 1.0 0.5 0.27006163683155693 0.4233983742522244 1.0000
Ag Ag86 1.0 0.5758768466642374 0.1940970958215663 0.42412315333576267 1.0000
Ag Ag87 1.0 0.5773015570435153 0.26936806770216515 0.34618267324101915 1.0000
Ag Ag88 1.0 0.5 0.348281540569676 0.1958268531171237 1.0000
Ag Ag89 1.0 0.5 0.4233983742522244 0.27006163683155693 1.0000
Ag Ag90 1.0 0.5773015570435153 0.34618267324101915 0.26936806770216515 1.0000
Ag Ag91 1.0 0.5758768466642374 0.42412315333576267 0.1940970958215663 1.0000
Ag Ag92 1.0 0.5 0.34604173878716105 0.34604173878716105 1.0000
Ag Ag93 1.0 0.5 0.42268413576872854 0.42268413576872854 1.0000
Ag Ag94 1.0 0.5773183413804622 0.3459187748625915 0.4226816586195379 1.0000
Ag Ag95 1.0 0.5773183413804622 0.4226816586195379 0.3459187748625915 1.0000
Ag Ag96 1.0 0.653817326758981 0.26936806770216515 0.42269844295648484 1.0000
Ag Ag97 1.0 0.653817326758981 0.42269844295648484 0.26936806770216515 1.0000
Ag Ag98 1.0 0.6537848793689837 0.3462151206310164 0.3462151206310164 1.0000
Ag Ag99 1.0 0.6540812251374085 0.4226816586195379 0.4226816586195379 1.0000
Ag Ag100 1.0 0.730631932297835 0.34618267324101915 0.42269844295648484 1.0000
Ag Ag101 1.0 0.730631932297835 0.42269844295648484 0.34618267324101915 1.0000
Ag Ag102 1.0 0.8059029041784337 0.42412315333576267 0.42412315333576267 1.0000
Ag Ag103 1.0 0.5 0.19221426657253046 0.5 1.0000
Ag Ag104 1.0 0.5 0.27006163683155693 0.5766016257477757 1.0000
Ag Ag105 1.0 0.5758768466642374 0.1940970958215663 0.5758768466642374 1.0000
Ag Ag106 1.0 0.5766016257477757 0.27006163683155693 0.5 1.0000
Ag Ag107 1.0 0.5 0.1958268531171237 0.651718459430324 1.0000
Ag Ag108 1.0 0.5 0.2707958405453828 0.7292041594546173 1.0000
Ag Ag109 1.0 0.5773015570435153 0.26936806770216515 0.653817326758981 1.0000
Ag Ag110 1.0 0.5 0.3467180502414139 0.5 1.0000
Ag Ag111 1.0 0.5 0.42268413576872854 0.5773158642312715 1.0000
Ag Ag112 1.0 0.5773183413804622 0.3459187748625915 0.5773183413804622 1.0000
Ag Ag113 1.0 0.5773158642312715 0.42268413576872854 0.5 1.0000
Ag Ag114 1.0 0.5 0.34604173878716105 0.653958261212839 1.0000
Ag Ag115 1.0 0.5 0.4233983742522244 0.7299383631684431 1.0000
Ag Ag116 1.0 0.5773015570435153 0.34618267324101915 0.730631932297835 1.0000
Ag Ag117 1.0 0.5773183413804622 0.4226816586195379 0.6540812251374085 1.0000
Ag Ag118 1.0 0.5 0.348281540569676 0.8041731468828763 1.0000
Ag Ag119 1.0 0.5758768466642374 0.42412315333576267 0.8059029041784337 1.0000
Ag Ag120 1.0 0.651718459430324 0.1958268531171237 0.5 1.0000
Ag Ag121 1.0 0.653817326758981 0.26936806770216515 0.5773015570435153 1.0000
Ag Ag122 1.0 0.7292041594546173 0.2707958405453828 0.5 1.0000
Ag Ag123 1.0 0.653958261212839 0.34604173878716105 0.5 1.0000
Ag Ag124 1.0 0.6540812251374085 0.4226816586195379 0.5773183413804622 1.0000
Ag Ag125 1.0 0.730631932297835 0.34618267324101915 0.5773015570435153 1.0000
Ag Ag126 1.0 0.7299383631684431 0.4233983742522244 0.5 1.0000
Ag Ag127 1.0 0.6537848793689837 0.3462151206310164 0.6537848793689837 1.0000
Ag Ag128 1.0 0.653817326758981 0.42269844295648484 0.730631932297835 1.0000
Ag Ag129 1.0 0.730631932297835 0.42269844295648484 0.653817326758981 1.0000
Ag Ag130 1.0 0.8041731468828763 0.348281540569676 0.5 1.0000
Ag Ag131 1.0 0.8059029041784337 0.42412315333576267 0.5758768466642374 1.0000
Ag Ag132 1.0 0.5 0.5 0.19221426657253046 1.0000
Ag Ag133 1.0 0.5 0.5766016257477757 0.27006163683155693 1.0000
Ag Ag134 1.0 0.5766016257477757 0.5 0.27006163683155693 1.0000
Ag Ag135 1.0 0.5758768466642374 0.5758768466642374 0.1940970958215663 1.0000
Ag Ag136 1.0 0.5 0.5 0.3467180502414139 1.0000
Ag Ag137 1.0 0.5 0.5773158642312715 0.42268413576872854 1.0000
Ag Ag138 1.0 0.5773158642312715 0.5 0.42268413576872854 1.0000
Ag Ag139 1.0 0.5773183413804622 0.5773183413804622 0.3459187748625915 1.0000
Ag Ag140 1.0 0.5 0.651718459430324 0.1958268531171237 1.0000
Ag Ag141 1.0 0.5 0.7292041594546173 0.2707958405453828 1.0000
Ag Ag142 1.0 0.5773015570435153 0.653817326758981 0.26936806770216515 1.0000
Ag Ag143 1.0 0.5 0.653958261212839 0.34604173878716105 1.0000
Ag Ag144 1.0 0.5 0.7299383631684431 0.4233983742522244 1.0000
Ag Ag145 1.0 0.5773183413804622 0.6540812251374085 0.4226816586195379 1.0000
Ag Ag146 1.0 0.5773015570435153 0.730631932297835 0.34618267324101915 1.0000
Ag Ag147 1.0 0.5 0.8041731468828763 0.348281540569676 1.0000
Ag Ag148 1.0 0.5758768466642374 0.8059029041784337 0.42412315333576267 1.0000
Ag Ag149 1.0 0.651718459430324 0.5 0.1958268531171237 1.0000
Ag Ag150 1.0 0.653817326758981 0.5773015570435153 0.26936806770216515 1.0000
Ag Ag151 1.0 0.7292041594546173 0.5 0.2707958405453828 1.0000
Ag Ag152 1.0 0.653958261212839 0.5 0.34604173878716105 1.0000
Ag Ag153 1.0 0.6540812251374085 0.5773183413804622 0.4226816586195379 1.0000
Ag Ag154 1.0 0.7299383631684431 0.5 0.4233983742522244 1.0000
Ag Ag155 1.0 0.730631932297835 0.5773015570435153 0.34618267324101915 1.0000
Ag Ag156 1.0 0.6537848793689837 0.6537848793689837 0.3462151206310164 1.0000
Ag Ag157 1.0 0.653817326758981 0.730631932297835 0.42269844295648484 1.0000
Ag Ag158 1.0 0.730631932297835 0.653817326758981 0.42269844295648484 1.0000
Ag Ag159 1.0 0.8041731468828763 0.5 0.348281540569676 1.0000
Ag Ag160 1.0 0.8059029041784337 0.5758768466642374 0.42412315333576267 1.0000
Ag Ag161 1.0 0.5 0.5 0.5 1.0000
Ag Ag162 1.0 0.5 0.5773158642312715 0.5773158642312715 1.0000
Ag Ag163 1.0 0.5773158642312715 0.5 0.5773158642312715 1.0000
Ag Ag164 1.0 0.5773158642312715 0.5773158642312715 0.5 1.0000
Ag Ag165 1.0 0.5 0.5 0.6532819497585861 1.0000
Ag Ag166 1.0 0.5 0.5766016257477757 0.7299383631684431 1.0000
Ag Ag167 1.0 0.5766016257477757 0.5 0.7299383631684431 1.0000
Ag Ag168 1.0 0.5773183413804622 0.5773183413804622 0.6540812251374085 1.0000
Ag Ag169 1.0 0.5 0.5 0.8077857334274696 1.0000
Ag Ag170 1.0 0.5758768466642374 0.5758768466642374 0.8059029041784337 1.0000
Ag Ag171 1.0 0.5 0.6532819497585861 0.5 1.0000
Ag Ag172 1.0 0.5 0.7299383631684431 0.5766016257477757 1.0000
Ag Ag173 1.0 0.5773183413804622 0.6540812251374085 0.5773183413804622 1.0000
Ag Ag174 1.0 0.5766016257477757 0.7299383631684431 0.5 1.0000
Ag Ag175 1.0 0.5 0.653958261212839 0.653958261212839 1.0000
Ag Ag176 1.0 0.5 0.7292041594546173 0.7292041594546173 1.0000
Ag Ag177 1.0 0.5773015570435153 0.653817326758981 0.730631932297835 1.0000
Ag Ag178 1.0 0.5773015570435153 0.730631932297835 0.653817326758981 1.0000
Ag Ag179 1.0 0.5 0.651718459430324 0.8041731468828763 1.0000
Ag Ag180 1.0 0.5 0.8077857334274696 0.5 1.0000
Ag Ag181 1.0 0.5758768466642374 0.8059029041784337 0.5758768466642374 1.0000
Ag Ag182 1.0 0.5 0.8041731468828763 0.651718459430324 1.0000
Ag Ag183 1.0 0.6532819497585861 0.5 0.5 1.0000
Ag Ag184 1.0 0.6540812251374085 0.5773183413804622 0.5773183413804622 1.0000
Ag Ag185 1.0 0.7299383631684431 0.5 0.5766016257477757 1.0000
Ag Ag186 1.0 0.7299383631684431 0.5766016257477757 0.5 1.0000
Ag Ag187 1.0 0.653958261212839 0.5 0.653958261212839 1.0000
Ag Ag188 1.0 0.653817326758981 0.5773015570435153 0.730631932297835 1.0000
Ag Ag189 1.0 0.7292041594546173 0.5 0.7292041594546173 1.0000
Ag Ag190 1.0 0.730631932297835 0.5773015570435153 0.653817326758981 1.0000
Ag Ag191 1.0 0.651718459430324 0.5 0.8041731468828763 1.0000
Ag Ag192 1.0 0.653958261212839 0.653958261212839 0.5 1.0000
Ag Ag193 1.0 0.653817326758981 0.730631932297835 0.5773015570435153 1.0000
Ag Ag194 1.0 0.730631932297835 0.653817326758981 0.5773015570435153 1.0000
Ag Ag195 1.0 0.7292041594546173 0.7292041594546173 0.5 1.0000
Ag Ag196 1.0 0.6537848793689837 0.6537848793689837 0.6537848793689837 1.0000
Ag Ag197 1.0 0.651718459430324 0.8041731468828763 0.5 1.0000
Ag Ag198 1.0 0.8077857334274696 0.5 0.5 1.0000
Ag Ag199 1.0 0.8059029041784337 0.5758768466642374 0.5758768466642374 1.0000
Ag Ag200 1.0 0.8041731468828763 0.5 0.651718459430324 1.0000
Ag Ag201 1.0 0.8041731468828763 0.651718459430324 0.5 1.0000
pyausaxs/tests/helpers.py 0000664 0000000 0000000 00000002232 15127143116 0016111 0 ustar 00root root 0000000 0000000 import math
import numpy as np
class simple_cube:
@staticmethod
def points():
corners = [
(-1, -1, -1), (-1, 1, -1), (1, -1, -1), (1, 1, -1),
(-1, -1, 1), (-1, 1, 1), (1, -1, 1), (1, 1, 1),
(0, 0, 0)
]
w = np.ones(len(corners), dtype=float)
xs = np.array([p[0] for p in corners], dtype=float)
ys = np.array([p[1] for p in corners], dtype=float)
zs = np.array([p[2] for p in corners], dtype=float)
return xs, ys, zs, w
@staticmethod
def hist():
return [
[0.0, math.sqrt(3.0), 2.0, math.sqrt(8.0), math.sqrt(12.0)],
[9, 16, 24, 24, 8]
]
@staticmethod
def debye(q):
I_expected = np.zeros_like(q, dtype=float)
dist, mult = simple_cube.hist()
for m, r in zip(mult, dist):
if r == 0.0:
I_expected += m
else:
qr = q*r
term = np.empty_like(qr)
mask = qr == 0
term[mask] = 1.0
term[~mask] = np.sin(qr[~mask]) / qr[~mask]
I_expected += m*term
return I_expected pyausaxs/tests/test_fit.py 0000664 0000000 0000000 00000007541 15127143116 0016300 0 ustar 00root root 0000000 0000000 import numpy as np
import pyausaxs as ausaxs
import pytest
from scipy.optimize import least_squares
from scipy.optimize import curve_fit
@pytest.fixture(autouse=True)
def reset_settings():
"""Reset settings to defaults before and after each test to avoid state pollution."""
# Reset before test
ausaxs.settings.fit(fit_hydration=True, fit_excluded_volume=False)
ausaxs.settings.exv(ausaxs.ExvModel.simple)
yield
# Reset after test
ausaxs.settings.fit(fit_hydration=True, fit_excluded_volume=False)
ausaxs.settings.exv(ausaxs.ExvModel.simple)
def test_automatic_fit():
data = ausaxs.read_data("tests/files/2epe.dat")
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
fit_result = mol.fit(data)
q_fit, I_data, I_err, I_model = fit_result.fit_curves()
chi2 = fit_result.chi2()
dof = fit_result.dof()
params = fit_result.fit_parameters()
assert len(q_fit) == len(I_data) == len(I_err) == len(I_model), "Fitted curves should have same length"
assert chi2 > 0, "Chi2 should be positive"
assert dof > 0, "Degrees of freedom should be positive"
assert len(params) > 0, "Should have some fit parameters"
def test_manual_fit_trivial():
# trivial fit with single scaling parameter
data = ausaxs.read_data("tests/files/2epe.dat")
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
fit = ausaxs.manual_fit(mol, data)
pars = [1.0]
I_fitted = fit.evaluate(pars)
_, I_data, _ = data.data()
assert len(I_fitted) == len(I_data), "Fitted I(q) should match data length"
def test_manual_fit_works_with_scipy():
data = ausaxs.read_data("tests/files/2epe.dat")
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
fit = ausaxs.manual_fit(mol, data)
ausaxs.settings.fit(fit_hydration=True)
_, I, Ierr = data.data()
def linear_fit(I_model, I_data, I_err):
weights = 1.0 / I_err
return np.polyfit(I_model, I_data, 1, w=weights)
def residuals(pars):
I_model = fit.evaluate(pars)
a, b = linear_fit(I_model, I, Ierr)
residual = (a*I_model+b - I) / Ierr
return residual
initial_pars = [1.0]
result = least_squares(residuals, initial_pars)
fitted_pars = result.x
I_fitted = fit.evaluate(fitted_pars)
a, b = linear_fit(I_fitted, I, Ierr)
I_fitted = a*I_fitted+b
afit = mol.fit(data)
assert result.success, "Optimization should succeed"
assert len(I_fitted) == len(data.data()[0]), "Fitted I(q) should match data length"
assert np.sum(np.square(residuals(fitted_pars))) - afit.chi2() < 1e-3, "Chi2 from manual fit should match automatic fit"
def test_manual_fit_userq():
data = ausaxs.read_data("tests/files/2epe.dat")
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
q_vals, I_data, _ = data.data()
fit = ausaxs.manual_fit(mol)
pars = [1.0]
I_fitted = fit.evaluate(pars, q_vals)
assert len(I_fitted) == len(I_data), "Fitted I(q) should match data length"
def test_manual_fit_default_q():
data = ausaxs.read_data("tests/files/2epe.dat")
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
_, I_data, _ = data.data()
fit = ausaxs.manual_fit(mol)
pars = [1.0]
I_fitted = fit.evaluate(pars)
assert len(I_fitted) == 99, "Fitted I(q) should have default length of 99"
def test_manual_fit_multiple_pars():
data = ausaxs.read_data("tests/files/2epe.dat")
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
ausaxs.settings.fit(fit_hydration=True, fit_excluded_volume=True)
ausaxs.settings.exv(ausaxs.ExvModel.fraser)
fit = ausaxs.manual_fit(mol, data)
q, I, Ierr = data.data()
def evaluate(q, *pars):
assert(q.shape[0] == I.shape[0])
I_model = fit.evaluate(pars)
a, b = np.polyfit(I_model, I, 1, w=1.0/Ierr)
return a*I_model + b
_, _ = curve_fit(evaluate, xdata=q, ydata=I, sigma=Ierr, p0=[1, 1]) pyausaxs/tests/test_histogram_debye.py 0000664 0000000 0000000 00000004515 15127143116 0020661 0 ustar 00root root 0000000 0000000 import math
import numpy as np
import pyausaxs as ausaxs
from .helpers import simple_cube
def test_histogram():
atoms = simple_cube.points()
distances, counts_exact = simple_cube.hist()
mol = ausaxs.create_molecule(*atoms)
hist = mol.histogram()
bins, counts = hist.bins(), hist.counts()
w = (bins[1] - bins[0])
for d, c_exact in zip(distances, counts_exact):
index = np.round(d / w).astype(int)
c_hist = counts[index]
assert index < len(bins), f"Distance {d} out of histogram bin range"
assert math.isclose(bins[index], d, abs_tol=w/2), f"Bin mismatch for distance {d}: found {bins[index]}"
assert math.isclose(c_hist, c_exact, abs_tol=1e-6), f"Count mismatch for distance {d}: expected {c_exact}, got {c_hist}"
def test_debye():
atoms = simple_cube.points()
mol = ausaxs.create_molecule(*atoms)
q, I = mol.debye()
I_expected = simple_cube.debye(q)*np.array([np.exp(-qi*qi) for qi in q]) # include ff term
assert np.allclose(I, I_expected, atol=1e-6), f"Debye intensity mismatch: expected \n{I_expected}, got \n{I}"
def test_debye_raw_and_exact():
# simple_cube
ausaxs.settings.histogram(qmax=1)
atoms = simple_cube.points()
mol = ausaxs.create_molecule(*atoms)
q, I = mol.debye_raw()
I_expected = simple_cube.debye(q)
assert np.allclose(I, I_expected, atol=1e-6), f"Debye raw intensity mismatch: expected \n{I_expected}, got \n{I}"
# 2epe
ausaxs.settings.histogram(bin_width=0.1)
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
mol.clear_hydration()
q, I = mol.debye_raw()
I_expected = ausaxs.unoptimized.debye_exact(mol, q)[1]
assert np.allclose(I, I_expected, rtol=0.01, atol=1e-6), f"Debye raw intensity mismatch: expected \n{I_expected}, got \n{I}"
def test_debye_exact():
atoms = simple_cube.points()
mol = ausaxs.create_molecule(*atoms)
q = np.linspace(0.01, 2.0, 100)
_, I = ausaxs.unoptimized.debye_exact(mol, q)
I_expected = simple_cube.debye(q)
assert np.allclose(I, I_expected, atol=1e-6), f"Debye exact intensity mismatch: expected \n{I_expected}, got \n{I}"
def test_debye_fit():
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
data = ausaxs.read_data("tests/files/2epe.dat")
res = mol.fit(data)
res.plot()
# import matplotlib.pyplot as plt
# plt.show()
pyausaxs/tests/test_io.py 0000664 0000000 0000000 00000011565 15127143116 0016126 0 ustar 00root root 0000000 0000000 import math
import pyausaxs as ausaxs
def test_read_datafile():
# first two lines of 2epe.dat:
# 9.81300045E-03 6.67934353E-03 1.33646582E-03 1
# 1.06309997E-02 7.27293547E-03 1.01892441E-03 1
data = ausaxs.read_data("tests/files/2epe.dat")
q, I, Ierr = data.data()
assert math.isclose(q[0], 9.81300045E-03, abs_tol=1e-6), "First q value mismatch"
assert math.isclose(I[0], 6.67934353E-03, abs_tol=1e-6), "First I value mismatch"
assert math.isclose(Ierr[0], 1.33646582E-03, abs_tol=1e-6), "First Ierr value mismatch"
assert math.isclose(q[1], 1.06309997E-02, abs_tol=1e-6), "Second q value mismatch"
assert math.isclose(I[1], 7.27293547E-03, abs_tol=1e-6), "Second I value mismatch"
assert math.isclose(Ierr[1], 1.01892441E-03, abs_tol=1e-6), "Second Ierr value mismatch"
def test_read_pdbfile():
# first line of 2epe.pdb (ignoring header stuff):
# ATOM 1 N LYS A 1 -3.462 69.119 -8.662 1.00 19.81 N
pdb = ausaxs.read_pdb("tests/files/2epe.pdb")
serial, name, altloc, resname, chain_id, resseq, icode, x, y, z, occupancy, tempFactor, element, charge = pdb.data()
assert serial[0] == 1, "serial number mismatch"
assert name[0].strip() == "N", "atom name mismatch"
assert altloc[0].strip() == "", "altLoc mismatch"
assert resname[0].strip() == "LYS", "resName mismatch"
assert chain_id[0].strip() == "A", "chainID mismatch"
assert resseq[0] == 1, "resSeq mismatch"
assert icode[0].strip() == "", "iCode mismatch"
assert math.isclose(x[0], -3.462, abs_tol=1e-6), "x coordinate mismatch"
assert math.isclose(y[0], 69.119, abs_tol=1e-6), "y coordinate mismatch"
assert math.isclose(z[0], -8.662, abs_tol=1e-6), "z coordinate mismatch"
assert math.isclose(occupancy[0], 1.00, abs_tol=1e-6), "occupancy mismatch"
assert math.isclose(tempFactor[0], 19.81, abs_tol=1e-6),"tempFactor mismatch"
assert element[0].strip() == "N", "element mismatch"
assert charge[0].strip() == "", "charge mismatch"
def test_read_ciffile():
pdb = ausaxs.read_pdb("tests/files/Ag_crystal.cif")
# relevant lines in Ag_crystal.cif:
# _cell_length_a 26.3448
# _cell_length_b 26.3448
# _cell_length_c 26.3448
# Ag Ag1 1.0 0.1940970958215663 0.42412315333576267 0.42412315333576267 1.0000
# Ag Ag2 1.0 0.26936806770216515 0.34618267324101915 0.42269844295648484 1.0000
cell_a, cell_b, cell_c = 26.3448, 26.3448, 26.3448
coords = pdb.coordinates()
assert math.isclose(coords[0][0], 0.194097*cell_a, abs_tol=1e-3), "First atom x coordinate mismatch"
assert math.isclose(coords[1][0], 0.424123*cell_b, abs_tol=1e-3), "First atom y coordinate mismatch"
assert math.isclose(coords[2][0], 0.424123*cell_c, abs_tol=1e-3), "First atom z coordinate mismatch"
assert math.isclose(coords[0][1], 0.269368*cell_a, abs_tol=1e-3), "Second atom x coordinate mismatch"
assert math.isclose(coords[1][1], 0.346183*cell_b, abs_tol=1e-3), "Second atom y coordinate mismatch"
assert math.isclose(coords[2][1], 0.422698*cell_c, abs_tol=1e-3), "Second atom z coordinate mismatch"
ausaxs.settings.molecule(implicit_hydrogens=True) # reading crystals disables implicit H for future tests
# # first data line of 6LYZ.cif:
# # ATOM 1 N N . LYS A 1 1 ? 3.287 10.092 10.329 1.00 5.89 ? 1 LYS A N 1
pdb = ausaxs.read_pdb("tests/files/6LYZ.cif")
serial, name, altloc, resname, chain_id, resseq, icode, x, y, z, occupancy, tempFactor, element, charge = pdb.data()
assert serial[0] == 1, "serial number mismatch"
assert name[0].strip() == "N", "atom name mismatch"
assert altloc[0].strip() == ".", "altLoc mismatch"
assert resname[0].strip() == "LYS", "resName mismatch"
assert chain_id[0].strip() == "A", "chainID mismatch"
assert resseq[0] == 1, "resSeq mismatch"
assert icode[0].strip() == "?", "iCode mismatch"
assert math.isclose(x[0], 3.287, abs_tol=1e-6), "x coordinate mismatch"
assert math.isclose(y[0], 10.092, abs_tol=1e-6), "y coordinate mismatch"
assert math.isclose(z[0], 10.329, abs_tol=1e-6), "z coordinate mismatch"
assert math.isclose(occupancy[0], 1.00, abs_tol=1e-6), "occupancy mismatch"
assert math.isclose(tempFactor[0], 5.89, abs_tol=1e-6), "tempFactor mismatch"
assert element[0].strip() == "N", "element mismatch"
assert charge[0].strip() == "?", "charge mismatch"
pyausaxs/tests/test_misc.py 0000664 0000000 0000000 00000002077 15127143116 0016450 0 ustar 00root root 0000000 0000000 import math
import numpy as np
import pyausaxs as ausaxs
def test_Rg():
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
Rg = mol.Rg()
assert math.isclose(Rg, 13.89, abs_tol=0.1), f"Radius of gyration mismatch: expected 16.2162, got {Rg}"
def test_custom_q_range():
# list of q values
q1 = [0.01*i for i in range(1, 51)]
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
q1, I1 = mol.debye(q1)
# array of q values
q2 = np.linspace(0.01, 0.5, 50)
_, I2 = mol.debye(q2)
assert np.allclose(q1, q2, atol=1e-6), "q values should match for list and array input"
assert np.allclose(I1, I2, atol=1e-6), "I(q) values should match for list and array input"
# qvals larger than 1
q3 = np.linspace(0.01, 5, 100)
q3, I3 = mol.debye(q3)
assert q3[-1] > 2
def test_custom_bin_width():
ausaxs.settings.histogram(bin_width = 0.1)
hist = ausaxs.create_molecule("tests/files/2epe.pdb").histogram()
bins = hist.bins()
assert math.isclose(bins[1]-bins[0], 0.1, abs_tol=1e-6), "Histogram bin width should be 0.1"
pyausaxs/tests/test_molecule.py 0000664 0000000 0000000 00000005361 15127143116 0017321 0 ustar 00root root 0000000 0000000 import math
import numpy as np
import pyausaxs as ausaxs
def test_molecule():
# first line of 2epe.pdb (ignoring header stuff):
# ATOM 1 N LYS A 1 -3.462 69.119 -8.662 1.00 19.81 N
ausaxs.settings.molecule(implicit_hydrogens=False)
mol1 = ausaxs.create_molecule("tests/files/2epe.pdb")
x1, y1, z1, w1, ff1 = mol1.atoms()
assert math.isclose(x1[0], -3.462, abs_tol=1e-6), "x coordinate mismatch"
assert math.isclose(y1[0], 69.119, abs_tol=1e-6), "y coordinate mismatch"
assert math.isclose(z1[0], -8.662, abs_tol=1e-6), "z coordinate mismatch"
assert ff1[0].strip() == "N", "form factor type mismatch"
# check correct form factors with implicit hydrogens
ausaxs.settings.molecule(implicit_hydrogens=True)
mol2 = ausaxs.create_molecule("tests/files/2epe.pdb")
x2, y2, z2, w2, ff2 = mol2.atoms()
assert math.isclose(x1[0], -3.462, abs_tol=1e-6), "x coordinate mismatch"
assert math.isclose(y1[0], 69.119, abs_tol=1e-6), "y coordinate mismatch"
assert math.isclose(z1[0], -8.662, abs_tol=1e-6), "z coordinate mismatch"
assert ff2[0].strip() == "NH", "form factor type mismatch"
# create molecule from PDBfile
pdb = ausaxs.read_pdb("tests/files/2epe.pdb")
mol3 = ausaxs.create_molecule(pdb)
x3, y3, z3, w3, ff3 = mol3.atoms()
assert np.allclose(x3, x2, atol=1e-6), "Molecule coordinates should match PDB reader"
assert np.allclose(y3, y2, atol=1e-6), "Molecule coordinates should match PDB reader"
assert np.allclose(z3, z2, atol=1e-6), "Molecule coordinates should match PDB reader"
assert np.allclose(w3, w2, atol=1e-6), "Molecule weights should match PDB reader"
assert np.array_equal(ff3, ff2), "Molecule form factor types should match PDB reader"
# create molecule from coordinates
x = np.array([0.0, 1.0, 0.0])
y = np.array([0.0, 0.0, 1.0])
z = np.array([0.0, 0.0, 0.0])
weights = np.array([1.0, 1.0, 1.0])
mol4 = ausaxs.create_molecule(x, y, z, weights)
x4, y4, z4, w4, ff4 = mol4.atoms()
assert np.allclose(x4, x, atol=1e-6), "Molecule coordinates should match input"
assert np.allclose(y4, y, atol=1e-6), "Molecule coordinates should match input"
assert np.allclose(z4, z, atol=1e-6), "Molecule coordinates should match input"
assert np.allclose(w4, weights, atol=1e-6), "Molecule weights should match input"
def test_hydrate():
mol = ausaxs.create_molecule("tests/files/2epe.pdb")
mol.clear_hydration()
assert len(mol.waters()[0]) == 0, "Should have no hydration waters after clear_hydration"
mol.hydrate()
assert len(mol.waters()[0]) > 0, "Should have hydration waters after hydrate"
pyausaxs/tests/test_settings.py 0000664 0000000 0000000 00000000424 15127143116 0017347 0 ustar 00root root 0000000 0000000 import pyausaxs as ausaxs
def test_settings():
# just call all settings to ensure no errors occur
ausaxs.settings.general()
ausaxs.settings.fit()
ausaxs.settings.grid()
ausaxs.settings.histogram()
ausaxs.settings.molecule()
ausaxs.settings.exv()
pyausaxs/tests/test_singleton.py 0000664 0000000 0000000 00000002103 15127143116 0017505 0 ustar 00root root 0000000 0000000 import pyausaxs as ausaxs
def test_singleton():
"""Test that AUSAXS instances are the same object."""
cls = ausaxs.wrapper.AUSAXS.AUSAXS
instance1 = cls()
instance2 = cls()
instance3 = cls()
assert instance1 is instance2, "Instance 1 and 2 should be the same object"
assert instance2 is instance3, "Instance 2 and 3 should be the same object"
assert instance1 is instance3, "Instance 1 and 3 should be the same object"
assert instance1.ready() == instance2.ready(), "All instances should have the same ready state"
assert instance1.init_error() == instance2.init_error(), "All instances should have the same error state"
def test_reset_singleton():
"""Test that reset_singleton works correctly."""
cls = ausaxs.wrapper.AUSAXS.AUSAXS
instance1 = cls()
ready1 = instance1.ready()
cls.reset_singleton()
instance2 = cls()
ready2 = instance2.ready()
assert instance1 is not instance2, "After reset, new instance should be a different object"
assert ready1 == ready2, "Ready state should be consistent across resets"