diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 2cb6c60ac6..8b55a1ae6b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -39,11 +39,11 @@ jobs: steps: - name: Set up Python - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: - python-version: 3.9 + python-version: 3.11 - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - id: set-matrix run: python .github/workflows/matrix.py >> $GITHUB_OUTPUT @@ -65,10 +65,10 @@ jobs: echo '${{ toJson(matrix) }}' - name: Obtain SasView source from git - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Set up Python - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: python-version: ${{ matrix.python-version }} cache: 'pip' @@ -202,7 +202,7 @@ jobs: - name: Install utilities to build installer if: ${{ matrix.installer }} run: | - python -m pip install pyinstaller==5.13.2 + python -m pip install pyinstaller - name: Build sasview with pyinstaller if: ${{ matrix.installer }} @@ -238,7 +238,7 @@ jobs: - name: Collect a debug tarball of the installer package if: ${{ matrix.installer }} - uses: actions/upload-artifact@v3 + uses: actions/upload-artifact@v4 with: name: Debug-SasView-Installer-${{ matrix.os }}-${{ matrix.python-version }} path: | @@ -248,8 +248,8 @@ jobs: - name: Sign executable and create dmg (OSX) if: ${{ matrix.installer && startsWith(matrix.os, 'macos') }} env: - MACOS_CERTIFICATE: ${{ secrets.MACOS_CERTIFICATE }} - MACOS_CERTIFICATE_PWD: ${{ secrets.MACOS_CERTIFICATE_PWD }} + MACOS_CERTIFICATE: ${{ secrets.MACOS_CERTIFICATE_ISA }} + MACOS_CERTIFICATE_PWD: ${{ secrets.MACOS_CERTIFICATE_ISA_PWD }} run: | echo $MACOS_CERTIFICATE | base64 --decode > certificate.p12 security create-keychain -p DloaAcYP build.keychain @@ -257,24 +257,82 @@ jobs: security unlock-keychain -p DloaAcYP build.keychain security import certificate.p12 -k build.keychain -P $MACOS_CERTIFICATE_PWD -T /usr/bin/codesign security set-key-partition-list -S apple-tool:,apple:,codesign: -s -k DloaAcYP build.keychain - + security find-identity -p codesigning + cd installers/dist python ../../build_tools/fix_qt_folder_names_for_codesign.py SasView6.app python ../../build_tools/code_sign_osx.py - codesign --verify --options=runtime --entitlements ../../build_tools/entitlements.plist --timestamp --deep --verbose=4 --force --sign "Developer ID Application: European Spallation Source Eric (W2AG9MPZ43)" SasView6.app + codesign --verify --options=runtime --entitlements ../../build_tools/entitlements.plist --timestamp --deep --verbose=4 --force --sign "Developer ID Application: The International Scattering Alliance (8CX8K63BQM)" SasView6.app hdiutil create SasView6.dmg -srcfolder SasView6.app -ov -format UDZO - codesign -s "Developer ID Application: European Spallation Source Eric (W2AG9MPZ43)" SasView6.dmg + codesign -s "Developer ID Application: The International Scattering Alliance (8CX8K63BQM)" SasView6.dmg + + - name: Notarize Release Build (OSX) + if: ${{ matrix.installer && startsWith(matrix.os, 'macos') }} + uses: lando/notarize-action@v2 + with: + product-path: "installers/dist/SasView6.dmg" + primary-bundle-id: "org.sasview.SasView6" + appstore-connect-username: ${{ secrets.NOTARIZATION_USERNAME }} + appstore-connect-password: ${{ secrets.NOTARIZATION_PASSWORD }} + appstore-connect-team-id: W2AG9MPZ43 + verbose: True + + - name: Staple Release Build (OSX) + if: ${{ matrix.installer && startsWith(matrix.os, 'macos') }} + uses: BoundfoxStudios/action-xcode-staple@v1 + with: + product-path: "installers/dist/SasView6.dmg" + + - name: Sign binary + if: ${{ matrix.installer && startsWith(matrix.os, 'windows') }} + uses: lando/code-sign-action@v2 + with: + file: installers/dist/setupSasView.exe + certificate-data: ${{ secrets.WINDOZE_CERT_DATA }} + certificate-password: ${{ secrets.WINDOZE_CERT_PASSWORD }} + keylocker-host: ${{ secrets.KEYLOCKER_HOST }} + keylocker-api-key: ${{ secrets.KEYLOCKER_API_KEY }} + keylocker-cert-sha1-hash: ${{ secrets.KEYLOCKER_CERT_SHA1_HASH }} - name: Publish installer package if: ${{ matrix.installer }} - uses: actions/upload-artifact@v3 + uses: actions/upload-artifact@v4 with: name: SasView-Installer-${{ matrix.os }}-${{ matrix.python-version }} path: | installers/dist/setupSasView.exe installers/dist/SasView6.dmg installers/dist/sasview6.tar.gz - if-no-files-found: error + if-no-files-found: ignore + + - name: Rename artifacts (Windows) + if: ${{ matrix.installer && startsWith(matrix.os, 'windows') }} + run: | + mv installers/dist/setupSasView.exe installers/dist/setupSasView-6.0.0-alpha-Win64.exe + + - name: Rename artifacts (MacOS) + if: ${{ matrix.installer && startsWith(matrix.os, 'macos') }} + run: | + mv installers/dist/SasView6.dmg installers/dist/SasView-6.0.0-alpha-MacOSX.dmg + + - name: Rename artifacts (Linux) + if: ${{ matrix.installer && startsWith(matrix.os, 'ubuntu') }} + run: | + mv installers/dist/sasview6.tar.gz installers/dist/SasView-6.0.0-alpha-Linux.tar.gz + + - name: Upload Release Installer to GitHub + if: ${{ matrix.installer }} + uses: ncipollo/release-action@v1 + with: + draft: false + prerelease: true + allowUpdates: true + replacesArtifacts: true + token: ${{ secrets.GITHUB_TOKEN }} + artifacts: "installers/dist/*SasView-6.0.0-*" + name: "Release 6.0.0-alpha" + bodyFile: "build_tools/release_notes/6.0.0_notes.txt" + tag: "v6.0.0-alpha" test-installer: needs: [ build-matrix ] @@ -315,7 +373,7 @@ jobs: - name: Retrieve installer (workflow image) if: ${{ env.INSTALLER_USE_OLD_IMAGE != 'true' }} - uses: actions/download-artifact@v3 + uses: actions/download-artifact@v4 id: download with: name: SasView-Installer-${{ matrix.os }}-${{ matrix.python-version }} diff --git a/.github/workflows/matrix.py b/.github/workflows/matrix.py index 142fa60f3c..d1dd140d27 100644 --- a/.github/workflows/matrix.py +++ b/.github/workflows/matrix.py @@ -43,7 +43,6 @@ # List of python versions to use for tests python_test_list = python_release_list + [ - '3.9', '3.10' ] diff --git a/.github/workflows/nightly-build.yml b/.github/workflows/nightly-build.yml index 0b11ee66e9..6cbee893e5 100644 --- a/.github/workflows/nightly-build.yml +++ b/.github/workflows/nightly-build.yml @@ -23,7 +23,7 @@ jobs: steps: - name: Checkout - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Retrieve saved artifacts uses: actions/download-artifact@v3 @@ -34,7 +34,32 @@ jobs: run: ls -R working-directory: installers/dist - - name: Rename remaining artifacts artifacts + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - name: Sign executable and create dmg (OSX) + if: ${{ matrix.installer && startsWith(matrix.os, 'macos') }} + env: + MACOS_CERTIFICATE: ${{ secrets.MACOS_CERTIFICATE }} + MACOS_CERTIFICATE_PWD: ${{ secrets.MACOS_CERTIFICATE_PWD }} + run: | + echo $MACOS_CERTIFICATE | base64 --decode > certificate.p12 + security create-keychain -p DloaAcYP build.keychain + security default-keychain -s build.keychain + security unlock-keychain -p DloaAcYP build.keychain + security import certificate.p12 -k build.keychain -P $MACOS_CERTIFICATE_PWD -T /usr/bin/codesign + security set-key-partition-list -S apple-tool:,apple:,codesign: -s -k DloaAcYP build.keychain + + cd installers/dist + python ../../build_tools/fix_qt_folder_names_for_codesign.py SasView5.app + python ../../build_tools/code_sign_osx.py + codesign --verify --options=runtime --entitlements ../../build_tools/entitlements.plist --timestamp --deep --verbose=4 --force --sign "Developer ID Application: European Spallation Source Eric (W2AG9MPZ43)" SasView5.app + hdiutil create SasView5.dmg -srcfolder SasView5.app -ov -format UDZO + codesign -s "Developer ID Application: European Spallation Source Eric (W2AG9MPZ43)" SasView5.dmg + + - name: Rename artifacts run: | mv installers/dist/SasView-Installer-windows-*/setupSasView.exe installers/dist/setupSasView-nightly-Win64.exe mv installers/dist/SasView-Installer-macos-*/SasView6.dmg installers/dist/SasView-nightly-MacOSX.dmg diff --git a/LICENSE.TXT b/LICENSE.TXT index d5fb93139c..79f11e1239 100644 --- a/LICENSE.TXT +++ b/LICENSE.TXT @@ -1,5 +1,4 @@ -Copyright (c) 2009-2023, SasView Developers - +Copyright (c) 2009-2024, SasView Developers All rights reserved. diff --git a/build_tools/code_sign_osx.py b/build_tools/code_sign_osx.py index 7f7d4469ef..0e937d90fd 100644 --- a/build_tools/code_sign_osx.py +++ b/build_tools/code_sign_osx.py @@ -34,10 +34,10 @@ #pyside_libs = pyside_QtWebEngineCore + pyside_QtWebEngineProcess sign_command = ['codesign', '--timestamp', '--options=runtime', '--verify', '--verbose=4', '--force', - '--sign', 'Developer ID Application: European Spallation Source Eric (W2AG9MPZ43)'] + '--sign', 'Developer ID Application: The International Scattering Alliance (8CX8K63BQM)'] sign_deep_command = ['codesign', '--timestamp', '--deep', '--options=runtime', '--verify', '--verbose=4', '--force', - '--sign', 'Developer ID Application: European Spallation Source Eric (W2AG9MPZ43)'] + '--sign', 'Developer ID Application: The International Scattering Alliance (8CX8K63BQM)'] #Signing QtWebEngineProcess.app first as it is a helper app for sfile in itertools.chain(pyside_QtWebEngineProcessApp): diff --git a/build_tools/get_external_dependencies.py b/build_tools/get_external_dependencies.py new file mode 100644 index 0000000000..ead159b9ea --- /dev/null +++ b/build_tools/get_external_dependencies.py @@ -0,0 +1,52 @@ +import requests +from enum import Enum + +class OS(Enum): + WIN = 0 + LINUX = 1 + MAC = 2 + UNKNOWN = 3 + +def get_os(): + """ + Get the operating system of the current machine. + """ + import platform + 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_ausaxs(): + _os = get_os() + url = "https://github.com/SasView/AUSAXS/releases/latest/download/" + libs = None + if _os == OS.WIN: + libs = ["libausaxs.dll"] + elif _os == OS.LINUX: + libs = ["libausaxs.so"] + elif _os == OS.MAC: + libs = ["libausaxs.dylib"] + if libs is not None: + # we have to use a relative path since the package is not installed yet + base_loc = "src/sas/sascalc/calculator/ausaxs/lib/" + for lib in libs: + response = requests.get(url+lib) + + # disable macos for now by renaming the local file + if _os is OS.MAC: + lib = "libausaxs.dylib" + + with open(base_loc+lib, "wb") as f: + f.write(response.content) + +def fetch_external_dependencies(): + #surround with try/except to avoid breaking the build if the download fails + try: + get_ausaxs() + except Exception as e: + print("Download of external dependencies failed.", e) + return \ No newline at end of file diff --git a/build_tools/release_automation.py b/build_tools/release_automation.py index 07e0847cd0..bc42159902 100644 --- a/build_tools/release_automation.py +++ b/build_tools/release_automation.py @@ -1,22 +1,44 @@ +import logging + import requests import argparse import json import datetime import sys import os - -#Replace with live server and live server key -#DO NOT STORE KEY ON GITHUB -#TEST settings for Sandbox +from pathlib import Path + +from sas.system.legal import legal + +USAGE = '''This script should be run from one directory above the base sasview directory. This script also requires both + sasmodels and sasdata repositories to be in the same directory as the sasview repository. + +Usage: `python sasview/build_tools/release_automation.py [opts]` + +Options include: + -v/--sasview_version: The sasview version for the upcoming release in x.y.z(a|b)(0-9) format. **required** + -s/--sasmodels_version: The sasmodels version for the upcoming release in x.y.z(a|b)(0-9) format. **required** + -d/--sasdata_version: The sasdata version for the upcoming release in x.y.z(a|b)(0-9) format. **required** + -z/--zenodo: The Zenodo api key for modifying/creating Zenodo entries. + -u/--username: Your Github username for fetching the repositories. + -p/--password: Your Github password for fetching the repositories. + -l/--sasview_list: A comma-delimited list of sasview issue numbers closed for this release. + -m/--sasmodels_list: A comma-delimited list of sasmodels issue numbers closed for this release. + -n/--sasdata_list: A comma-delimited list of sasdata issue numbers closed for this release. +''' + +# Replace with live server and live server key +# DO NOT STORE KEY ON GITHUB +# TEST settings for Sandbox zenodo_url = "https://zenodo.org" -#Record metadata -#Should import release notes from git repo, for now will need to cut and paste +# Record metadata +# Should import release notes from git repo, for now will need to cut and paste sasview_data = { - 'metadata': { - 'title': 'SasView version 5.0.6', - 'description': '5.0.6 release', - 'related_identifiers': [{'identifier': 'https://github.com/SasView/sasview/releases/tag/v5.0.6', +'metadata': { + 'title': f'SasView version 6.0.0', + 'description': f'6.0.0 release', + 'related_identifiers': [{'identifier': 'https://github.com/SasView/sasview/releases/tag/v6.0.0-beta-1', 'relation': 'isAlternateIdentifier', 'scheme': 'url'}], 'contributors': [ {'name': 'Anuchitanukul, Atijit', 'affiliation': 'STFC - Rutherford Appleton Laboratory', 'type':'Researcher'}, @@ -88,10 +110,58 @@ } } +CURRENT_PATH = Path('.').resolve() +SASVIEW_PATH = CURRENT_PATH / 'sasview' +SASDATA_PATH = CURRENT_PATH / 'sasdata' +SASMODELS_PATH = CURRENT_PATH / 'sasmodels' +for path in [SASMODELS_PATH, SASDATA_PATH, SASVIEW_PATH]: + if not path.exists(): + missing_repo = path.parts[-1] + msg = f"""The {missing_repo} repository does not exist relative to the run path of release_automation.py. + Please ensure you are running this script from the directory all sub packages are in. + Usage: + `python ./sasview/release_automation.py [options] + """ + logging.error(msg) +CONTRIBUTORS_FILE = SASVIEW_PATH / 'build_tools' / 'contributors.csv' + + class SplitArgs(argparse.Action): def __call__(self, parser, namespace, values, option_string=None): setattr(namespace, self.dest, values.split(',')) + +def generate_sasview_data() -> dict: + """Read in a known file and parse it for the information required to populate the list of participants used + in the zenodo record generation. The defined contributor types and difference between creators are defined in + https://help.zenodo.org/docs/deposit/describe-records/contributors/. + + :return: A dictionary with a lists of creators and contributors.""" + if CONTRIBUTORS_FILE.exists(): + contributors = [] + creators = [] + with open(CONTRIBUTORS_FILE) as f: + # Rear in the lines and ignore the first line + lines = f.readlines()[1:] + for line in lines: + values = line.split('\t') + record = {'name': values[0], 'affiliation': values[1]} + if values[5]: + # TODO: Should we grab the latest affiliation information using the ORCID ID? + record['orcid'] = values[5] + if values[2]: + creators.append(record) + elif values[3]: + record['type'] = 'Producer' + contributors.append(record) + elif values[4]: + record['type'] = 'Other' + contributors.append(record) + return {"creators": creators, "contributors": contributors} + else: + return {} + + def generate_zenodo(sasview_data, zenodo_api_key): """ Generating zenodo record @@ -136,15 +206,16 @@ def generate_zenodo(sasview_data, zenodo_api_key): "and attach to Zenodo release record.\n- Publish Zenodo record") return newDOI + version_template = \ -""" -__version__ = "%s" +"""__version__ = "%s" __release_date__ = "%i" __build__ = "GIT_COMMIT" """ zenodo_template = '__DOI__ = "%s"' + def update_sasview_metadata(version, doi): """ Update version and zenodo DOI @@ -162,6 +233,7 @@ def update_sasview_metadata(version, doi): with open(zenodo_filename, 'w') as file: file.write(zenodo_template % doi) + def update_sasmodels_init(version): """ @@ -179,11 +251,27 @@ def update_sasmodels_init(version): with open(init_file, 'w') as f: f.writelines(output_lines) -def update_file(license_file, license_line, line_to_update): - """ +def update_sasdata_init(version): + """Modify the sasdata __init__.py file in order to update the version + + :param version: :return: """ + init_file = CURRENT_PATH / 'sasdata' / 'sasdata' / '__init__.py' + output_lines = [] + with open(init_file, 'r') as f: + for line in f.readlines(): + if line[:11] == '__version__': + output_lines.append('__version__ = \"' + version + '\"\n') + else: + output_lines.append(line) + with open(init_file, 'w') as f: + f.writelines(output_lines) + + +def update_file(license_file: Path, license_line: str, line_to_update: int): + """Update a specific line in a text file.""" with open(license_file, 'r') as f: output_lines = f.readlines() output_lines[line_to_update] = license_line @@ -206,37 +294,45 @@ def prepare_release_notes(issues_list, repository, username, password): """ issue_titles = [] for issue in issues_list: - #WARNING: One can try running with auth but there is limitted number of requests + # WARNING: One can try running with auth but there is limitted number of requests response = requests.get('https://api.github.com/repos/SasView/' + repository + '/issues/' + issue, auth=(username, password)) + if response.status_code != 200: + return [] title = response.json()['title'] - issue_title = f"#{issue}, {title}" - issue_titles.append(issue_title) + issue_titles.append(f"#{issue}, {title}") return issue_titles -if __name__ == "__main__": - """ - Setups init and license files - Generates zenodo doi and writes to the init file - Templates release notes - """ +def parse_args(): parser = argparse.ArgumentParser('Script to automate release process') parser.add_argument('-v', '--sasview_version', required=True) parser.add_argument('-s', '--sasmodels_version', required=True) + parser.add_argument('-d', '--sasdata_version', required=True) parser.add_argument('-z', '--zenodo', default=False) parser.add_argument('-u', '--username', default=False) parser.add_argument('-p', '--password', default=False) parser.add_argument('-l', '--sasview_list', default=False, action=SplitArgs) parser.add_argument('-m', '--sasmodels_list', default=False, action=SplitArgs) - args = parser.parse_args() + parser.add_argument('-n', '--sasdata_list', default=False, action=SplitArgs) + return parser.parse_args() + + +def main(args=None): + if not args: + args = parse_args() sasview_version = args.sasview_version sasmodels_version = args.sasmodels_version - sasview_data['metadata']['title'] = 'SasView version '+ sasview_version + sasdata_version = args.sasdata_version + sasview_data['metadata']['title'] = 'SasView version ' + sasview_version sasview_data['metadata']['description'] = sasview_version + ' release' sasview_data['metadata']['related_identifiers'][0]['identifier'] = \ 'https://github.com/SasView/sasview/releases/tag/v' + sasview_version + # Generate a list of contributors using a file, if that file exists, otherwise use the pre-defined list given here. + contributors = generate_sasview_data() + if contributors: + sasview_data.update(contributors) # Generates zenodo doi if zenodo api key is provided new_doi = '' @@ -246,31 +342,50 @@ def prepare_release_notes(issues_list, repository, username, password): update_sasview_metadata(sasview_version, new_doi) update_sasmodels_init(sasmodels_version) - - year = datetime.datetime.now().year - license_line = 'Copyright (c) 2009-' + str(year) + ', SasView Developers\n\n' - license_file = os.path.join('sasview', 'LICENSE.txt') - update_file(license_file, license_line, 0) - license_file = os.path.join('sasmodels', 'LICENSE.txt') - update_file(license_file, license_line, 0) - license_line = 'Copyright (c) 2009-' + str(year) + ' UTK, UMD, ESS, NIST, ORNL, ISIS, ILL, DLS, DUT, BAM\n' - license_file = os.path.join('sasview', 'installers', 'license.txt') + update_sasdata_init(sasdata_version) + + # Pull the license from a know location + license_line = legal.copyright + subpackages = [SASMODELS_PATH, SASDATA_PATH, SASVIEW_PATH] + for subpackage in subpackages: + license_file = subpackage / 'LICENSE.txt' + update_file(license_file, license_line, 0) + license_file = SASVIEW_PATH / 'installers' / 'license.txt' update_file(license_file, license_line, -1) sasview_issues_list = args.sasview_list sasmodels_issues_list = args.sasmodels_list + sasdata_issues_list = args.sasdata_list - #Release notes template is generated if github credentials are provided + # Release notes template is generated if github credentials are provided if args.username and args.password: username = args.username password = args.password sasview_issues = prepare_release_notes(sasview_issues_list, 'sasview', username, password) sasmodels_issues = prepare_release_notes(sasmodels_issues_list, 'sasmodels', username, password) + sasdata_issues = prepare_release_notes(sasdata_issues_list, 'sasmodels', username, password) - print('Copy text bellow to /sasview/docs/sphinx-docs/source/user/RELEASE.rst and adapt accordingly') + print('Copy text below to /sasview/docs/sphinx-docs/source/user/RELEASE.rst and adapt accordingly') for issue_title in sasview_issues: print(f'Fixes sasview {issue_title}') for issue_title in sasmodels_issues: print(f'Fixes sasmodels {issue_title}') + + for issue_title in sasdata_issues: + print(f'Fixes sasdata {issue_title}') + + +if __name__ == "__main__": + """ + Setups init and license files + Generates zenodo doi and writes to the init file + Templates release notes + """ + + args = parse_args() + if hasattr(args, 'help'): + print(USAGE) + else: + main(args) diff --git a/build_tools/requirements.txt b/build_tools/requirements.txt index cf0d957232..42b08fa984 100644 --- a/build_tools/requirements.txt +++ b/build_tools/requirements.txt @@ -1,36 +1,43 @@ -numpy -scipy -docutils -pytest -pytest_qt -pytest-mock -unittest-xml-reporting -tinycc -h5py -sphinx -pyparsing -html5lib +# Alphabetized list of OS and version agnostic dependencies appdirs -numba -ipython -qtconsole -xhtml2pdf -periodictable -uncertainties -matplotlib -lxml -pytools +bumps cffi +docutils dominate -importlib-resources -bumps +h5py html2text +html5lib +importlib-resources +ipython jsonschema -pywin32; platform_system == "Windows" -PySide6==6.4.3 -twisted -zope -superqt +lxml +mako +matplotlib +numba +numpy==1.26.4 +periodictable +pybind11 +pylint pyopengl -pyopengl_accelerate +pyparsing +pytest +pytest_qt +pytest-mock +pytools +qtconsole +scipy +six sphinx +superqt +tinycc +twisted +uncertainties +unittest-xml-reporting +xhtml2pdf +zope + +# Alphabetized list of OS-specific packages +pywin32; platform_system == "Windows" + +# Alphabetized list of version-pinned packages +PySide6==6.4.3 # Later versions do not mesh well with pyinstaller < 6.0 diff --git a/docs/sphinx-docs/source/conf.py b/docs/sphinx-docs/source/conf.py index 98de920e70..c152cd6b2c 100644 --- a/docs/sphinx-docs/source/conf.py +++ b/docs/sphinx-docs/source/conf.py @@ -87,7 +87,7 @@ # The short X.Y version. version = '6.0' # The full version, including e.g. alpha tags (a1). -release = '6.0.0a1' +release = '6.0.0b1' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/docs/sphinx-docs/source/user/RELEASE.rst b/docs/sphinx-docs/source/user/RELEASE.rst index f1270abe43..5ef5c4e3a3 100644 --- a/docs/sphinx-docs/source/user/RELEASE.rst +++ b/docs/sphinx-docs/source/user/RELEASE.rst @@ -13,6 +13,150 @@ Release Notes Features ======== +New in Version 6.0.0 +-------------------- +This is a major release with a number of new features, enhancements, and bug fixes as described below. Many of the new +features are now highlighted in our 'What's New' window displayed when SasView starts. + +This version of SasView is built with Sasmodels v1.0.8, Sasdata v0.9.0, and bumps v0.9.2. + +New Features +^^^^^^^^^^^^ +* Improvements to Corfunc by @lucas-wilkins in https://github.com/SasView/sasview/pull/2450 +* Corfunc perspective needs export and report capabilities by @lucas-wilkins in https://github.com/SasView/sasview/pull/2065 +* Add a preferences window by @krzywon in https://github.com/SasView/sasview/pull/2167 +* Debye efficiency by @klytje in https://github.com/SasView/sasview/pull/2859 +* Rog and beta q by @smalex-z in https://github.com/SasView/sasview/pull/2535 +* Custom fit models by @smalex-z in https://github.com/SasView/sasview/pull/2565 +* Implement the orientation viewer in 5x and GL Subsystem by @lucas-wilkins in https://github.com/SasView/sasview/pull/2394 +* Slicer extension by @butlerpd in https://github.com/SasView/sasview/pull/1919 +* Wedge slicer by @ehewins in https://github.com/SasView/sasview/pull/2566 +* Add command line interface to allow scripts to be run from sasview.exe by @pkienzle in https://github.com/SasView/sasview/pull/2280 +* Local documentation generation by @tsole0 in https://github.com/SasView/sasview/pull/2576 +* What's new dialog by @lucas-wilkins in https://github.com/SasView/sasview/pull/2608 + +Feature Enhancements +^^^^^^^^^^^^^^^^^^^^ + +Log Explorer Enhancements +_________________________ +* Improved log explorer behaviour by @rozyczko in https://github.com/SasView/sasview/pull/2620 and @rprospero in https://github.com/SasView/sasview/pull/2639 +* Drop logger level required to force log explorer to pop up from error to warning by @lucas-wilkins in https://github.com/SasView/sasview/pull/2879 + +Tool Enhancements +_________________ +* Tool[s] menu reorganised and renamed by @lucas-wilkins in https://github.com/SasView/sasview/pull/2430 +* SLD calculator tool buttons by @rozyczko in https://github.com/SasView/sasview/pull/2302 +* Update sas_gen.py to speed up data loading by @timsnow in https://github.com/SasView/sasview/pull/2617 +* Read oommf v2 files by @wpotrzebowski in https://github.com/SasView/sasview/pull/2116 + +Plotting Enhancements +_____________________ +* Allow user to choose default for plot navigation tools - merge into release_6.0.0 by @juliuskarliczek in https://github.com/SasView/sasview/pull/2849 +* Two options to disable residuals and polydispersity distribution plots by @lozanodorian in https://github.com/SasView/sasview/pull/2558 +* Grid lines toggle for standard Plot1D by @rozyczko in https://github.com/SasView/sasview/pull/2630 +* Created submenu for slicers by @astellhorn in https://github.com/SasView/sasview/pull/2610 +* Plot label customisation widget by @rozyczko in https://github.com/SasView/sasview/pull/2096 +* Add persistent legend visibility toggle by @pbeaucage in https://github.com/SasView/sasview/pull/2266 +* Add masked data toggle to 2D plots by @krzywon in https://github.com/SasView/sasview/pull/2368 +* Add +/- 1 and 3 sigma lines on residual plots by @butlerpd in https://github.com/SasView/sasview/pull/2443 +* New color map code, based on a BSD-3 licensed module by @rozyczko in https://github.com/SasView/sasview/pull/2335 +* Update fitting and plotting defaults by @butlerpd in https://github.com/SasView/sasview/pull/2354 + +General GUI Enhancements +________________________ +* initial version of modified Send To button by @rozyczko in https://github.com/SasView/sasview/pull/2613 +* Add a button group to allow for proper logic of radio buttons by @rozyczko in https://github.com/SasView/sasview/pull/2848 +* Quit dont ask me again by @lucas-wilkins in https://github.com/SasView/sasview/pull/2294 +* Inconsistent tabbing order across the widgets by @rozyczko in https://github.com/SasView/sasview/pull/2401 +* Stop making huge folder tree in user profile by @llimeht in https://github.com/SasView/sasview/pull/2262 +* Call magnetic angles up_theta by @dehoni in https://github.com/SasView/sasview/pull/1971 + +Fitting Enhancements +____________________ +* Allow for user adjusted relative weighting of different data sets in constrained fits by @Caddy-Jones in https://github.com/SasView/sasview/pull/1973 +* Improved/fixed category manager by @rozyczko in https://github.com/SasView/sasview/pull/2649 +* Handling of constraints for polydisperse parameters by @gonzalezma in https://github.com/SasView/sasview/pull/2348 + +Bug Fixes +^^^^^^^^^ +General GUI Fixes +_________________ +* Phantom perspective windows by @krzywon in https://github.com/SasView/sasview/pull/2790 +* Re-enabled "close window" option on modal dialogs by @rozyczko in https://github.com/SasView/sasview/pull/2690 +* When loading data the data explorer should revert to the data tab by @juliuskarliczek in https://github.com/SasView/sasview/pull/2852 +* Force main window to maximize by @rozyczko in https://github.com/SasView/sasview/pull/2273 +* A few more or less obvious fixes for speed of SasView startup by @rozyczko in https://github.com/SasView/sasview/pull/2275 + +Plotting Fixes +______________ +* Fix for broken context menus in 1d plots by @rozyczko in https://github.com/SasView/sasview/pull/2670 +* Differentiate which combobox to put the graphs in. by @rozyczko in https://github.com/SasView/sasview/pull/2298 +* Fit intermittent plot blanking by @pbeaucage in https://github.com/SasView/sasview/pull/2300 +* Fix unusable legend size with long filenames on Mac by @pbeaucage in https://github.com/SasView/sasview/pull/2264 +* Fix plot legend not updating on custom change by @rozyczko in https://github.com/SasView/sasview/pull/2362 +* Close the BUMPS/DREAM results panel when data is deleted by @krzywon in https://github.com/SasView/sasview/pull/2365 +* Fixed sesans residuals plots to show in real space rather than q space by @caitwolf in https://github.com/SasView/sasview/pull/2338 + +Fitting and Other Perspective Fixes +_____________ +* Fix model date format in the user model docstring by @mrakitin in https://github.com/SasView/sasview/pull/2713 +* Various Multiplicity Model Fixes by @krzywon in https://github.com/SasView/sasview/pull/2647 +* Fix model save error by @krzywon in https://github.com/SasView/sasview/pull/2864 +* Fix "Use dQ Data" bug that swtiched slit length and slit width in the gui by @caitwolf in https://github.com/SasView/sasview/pull/2336 +* Fix copy/paste when selecting a structure factor by @krzywon in https://github.com/SasView/sasview/pull/2320 +* Clip fitting values set outside the fit range by @krzywon in https://github.com/SasView/sasview/pull/2422 +* Fixed breaking bug in pr_inversion by @lucas-wilkins in https://github.com/SasView/sasview/pull/2178 +* Fixes in invariant prespective by @wpotrzebowski in https://github.com/SasView/sasview/pull/2357 +* Fixes binning bug in implementation of sesans data by @caitwolf in https://github.com/SasView/sasview/pull/2331 +* Fix confusing slit resolution parameters and add guardrails by @pbeaucage in https://github.com/SasView/sasview/pull/2283 + +Other Fixes +___________ +* Cherry-picked new_numpy_behaviour by @wpotrzebowski in https://github.com/SasView/sasview/pull/2655 +* Fit report save fix by @rozyczko in https://github.com/SasView/sasview/pull/2684 +* Fix for empty save format for grid files by @rozyczko in https://github.com/SasView/sasview/pull/2683 + +Documentation Changes +^^^^^^^^^^^^^^^^^^^^^ +* Update preferences documentation by @krzywon in https://github.com/SasView/sasview/pull/2680 +* Include SasData documentation in SasView by @krzywon in https://github.com/SasView/sasview/pull/2672 +* Corfunc Docs by @lucas-wilkins in https://github.com/SasView/sasview/pull/2823 +* Docstrings in perspective.py by @lucas-wilkins in https://github.com/SasView/sasview/pull/2207 +* Update Optimizer Help Doc by @smk78 in https://github.com/SasView/sasview/pull/2359 +* Update of the sld calculator documentation by @katieweigandt in https://github.com/SasView/sasview/pull/2785 +* Update rst strings to fix doc build warnings by @smk78 in https://github.com/SasView/sasview/pull/2288 + +Infrastructure Changes +^^^^^^^^^^^^^^^^^^^^^^ + +Build System +____________ +* Rework CI to be non-repetitive, simpler, test more things by @llimeht in https://github.com/SasView/sasview/pull/2263 +* Stop existing concurrent CI by @krzywon in https://github.com/SasView/sasview/pull/2638 +* Release 6.0.0 notarization fix by @wpotrzebowski in https://github.com/SasView/sasview/pull/2709 +* Fixes problem with using deprecated node.js by @butlerpd in https://github.com/SasView/sasview/pull/2836 +* Run unit tests of Qt GUI and have CI gate on them by @llimeht in https://github.com/SasView/sasview/pull/2252 +* Remove ubuntu 18.04 from CI by @krzywon in https://github.com/SasView/sasview/pull/2439 + +Python Dependencies +___________________ +* Added python 3.11 support, removed 3.8 by @rozyczko in https://github.com/SasView/sasview/pull/2582 +* Warnings removals and python 3.9 drop in tests by @wpotrzebowski in https://github.com/SasView/sasview/pull/2860 +* Change GUI package from PyQt5 to Pyside6 by @rozyczko in https://github.com/SasView/sasview/pull/2478 +* Pyinstaller 6 by @krzywon in https://github.com/SasView/sasview/pull/2854 +* Cleanup of requirements.txt by @krzywon in https://github.com/SasView/sasview/pull/2856 +* Remove imp module by @krzywon in https://github.com/SasView/sasview/pull/2809 +* Remove pyopengl_accelerate from requirements.txt by @wpotrzebowski in https://github.com/SasView/sasview/pull/2865 + +Developer Enhancements +______________________ +* Add argument to convertUI that forces full UI rebuild by @krzywon in https://github.com/SasView/sasview/pull/2483 +* Run.py: Prioritize sibling modules over installed modules by @krzywon in https://github.com/SasView/sasview/pull/2772 +* Use sasdata package in place of sas.sascalc.dataloader by @krzywon in https://github.com/SasView/sasview/pull/2141 +* Clean up sas.sasview by @lucas-wilkins in https://github.com/SasView/sasview/pull/2154, https://github.com/SasView/sasview/pull/2159, and https://github.com/SasView/sasview/pull/2161 + + New in Version 5.0.6 -------------------- This is a point release which fixes a number of issues reported in earlier versions @@ -613,7 +757,7 @@ models directly. For example:: from sasmodels.core import load_model_info from sasmodels.sasview_model import make_model_from_info - model_info = load_model_info('power_law + fractal + gaussian_peak + gaussian_peak') + model_info = load_model_info('power_law+fractal+gaussian_peak+gaussian_peak') model_info.name = 'MyBigPluginModel' model_info.description = 'For fitting pores in crystalline framework' Model = make_model_from_info(model_info) @@ -1465,7 +1609,7 @@ built-in models directly. For example:: from sasmodels.core import load_model_info from sasmodels.sasview_model import make_model_from_info - model_info = load_model_info('power_law + fractal + gaussian_peak + gaussian_peak') + model_info = load_model_info('power_law+fractal+gaussian_peak+gaussian_peak') model_info.name = 'MyBigPluginModel' model_info.description = 'For fitting pores in crystalline framework' Model = make_model_from_info(model_info) diff --git a/installers/installer.iss b/installers/installer.iss index c5d1536449..a48e4af3a9 100644 --- a/installers/installer.iss +++ b/installers/installer.iss @@ -26,7 +26,7 @@ UsedUserAreasWarning=no LicenseFile=license.txt ArchitecturesInstallIn64BitMode=x64 OutputBaseFilename=setupSasView -SetupIconFile=dist\sasview\images\ball.ico +SetupIconFile=dist\sasview\_internal\images\ball.ico ; Uncomment the following line to run in non administrative install mode (install for current user only.) @@ -56,7 +56,8 @@ end; [Files] Source: "dist\sasview\sasview.exe"; DestDir: "{app}"; Flags: ignoreversion Source: "dist\sasview\*"; DestDir: "{app}"; Flags: ignoreversion recursesubdirs createallsubdirs -Source: "dist\sasview\plugin_models\*"; DestDir: "{%USERPROFILE}\.sasview\plugin_models" +Source: "dist\sasview\_internal\plugin_models\*"; DestDir: "{%USERPROFILE}\.sasview\plugin_models" +Source: "dist\sasview\_internal\*"; DestDir: "{app}"; Flags: ignoreversion recursesubdirs createallsubdirs [Icons] Name: "{autodesktop}\{#MyAppName}"; Filename: "{app}\{#MyAppExeName}"; Tasks: desktopicon diff --git a/installers/license.txt b/installers/license.txt index 75ba6ea5b9..b2fb59422a 100644 --- a/installers/license.txt +++ b/installers/license.txt @@ -18,4 +18,4 @@ sentence: *"This work benefited from the use of the SasView application, originally developed under NSF award DMR-0520547."* -Copyright (c) 2009-2022 UTK, UMD, ESS, NIST, ORNL, ISIS, ILL, DLS, DUT, BAM, ANSTO +Copyright (c) 2009-2024, SasView Developers \ No newline at end of file diff --git a/installers/sasview.spec b/installers/sasview.spec index 73216492c9..f19ebcbf7c 100644 --- a/installers/sasview.spec +++ b/installers/sasview.spec @@ -13,6 +13,7 @@ datas = [ ('../src/sas/qtgui/images', 'images'), ('../src/sas/sasview/media', 'media'), ('../src/sas/example_data', 'example_data'), + ('../src/sas/sascalc/calculator/ausaxs/lib', 'sas/sascalc/calculator/ausaxs/lib'), ('../src/sas/qtgui/Utilities/Reports/report_style.css', 'sas/qtgui/Utilities/Reports'), ('../src/sas/qtgui/Perspectives/Fitting/plugin_models', 'plugin_models'), ('../src/sas/qtgui/Utilities/WhatsNew/messages', 'sas/qtgui/Utilities/WhatsNew/messages'), @@ -25,7 +26,6 @@ datas = [ datas.append((os.path.join(PYTHON_PACKAGES, 'debugpy'), 'debugpy')) datas.append((os.path.join(PYTHON_PACKAGES, 'jedi'), 'jedi')) datas.append((os.path.join(PYTHON_PACKAGES, 'zmq'), 'zmq')) -# datas.append((os.path.join(PYTHON_PACKAGES, 'freetype'), 'freetype')) def add_data(data): for component in data: @@ -103,7 +103,7 @@ if platform.system() == 'Darwin': exclude_binaries=True, name='sasview', debug=False, - upx=False, + upx=True, icon=os.path.join("../src/sas/qtgui/images","ball.icns"), version="version.txt", console=False ) diff --git a/run.py b/run.py index fe042c33bc..0d363f48a7 100644 --- a/run.py +++ b/run.py @@ -88,9 +88,10 @@ def prepare(): docpath = joinpath(root, 'docs', 'sphinx-docs', '_build', 'html') os.environ['SASVIEW_DOC_PATH'] = docpath - +import multiprocessing if __name__ == "__main__": - + multiprocessing.freeze_support() + multiprocessing.set_start_method('spawn') prepare() from sas.qtgui.convertUI import rebuild_new_ui diff --git a/setup.py b/setup.py index e9d102670c..ff96699a78 100644 --- a/setup.py +++ b/setup.py @@ -85,14 +85,18 @@ def run(self): print(sys.argv) # determine if this run requires building of Qt GUI ui->py -build_qt = any(c in sys.argv for c in build_commands) +build = any(c in sys.argv for c in build_commands) force_rebuild = "-f" if 'rebuild_ui' in sys.argv or 'clean' in sys.argv else "" if 'rebuild_ui' in sys.argv: sys.argv.remove('rebuild_ui') -if build_qt: +if build: + # build qt _ = subprocess.call([sys.executable, "src/sas/qtgui/convertUI.py", force_rebuild]) + # download external dependencies + from build_tools.get_external_dependencies import fetch_external_dependencies + fetch_external_dependencies() # Required packages required = [ diff --git a/src/sas/example_data/save_states/constrained_fit_project.svs b/src/sas/example_data/saved_states/constrained_fit_project.svs similarity index 100% rename from src/sas/example_data/save_states/constrained_fit_project.svs rename to src/sas/example_data/saved_states/constrained_fit_project.svs diff --git a/src/sas/example_data/save_states/fit_pr_and_invariant_project.svs b/src/sas/example_data/saved_states/fit_pr_and_invariant_project.svs similarity index 100% rename from src/sas/example_data/save_states/fit_pr_and_invariant_project.svs rename to src/sas/example_data/saved_states/fit_pr_and_invariant_project.svs diff --git a/src/sas/example_data/save_states/fitstate.fitv b/src/sas/example_data/saved_states/fitstate.fitv similarity index 100% rename from src/sas/example_data/save_states/fitstate.fitv rename to src/sas/example_data/saved_states/fitstate.fitv diff --git a/src/sas/example_data/save_states/project_multiplicative_constraint.svs b/src/sas/example_data/saved_states/project_multiplicative_constraint.svs similarity index 100% rename from src/sas/example_data/save_states/project_multiplicative_constraint.svs rename to src/sas/example_data/saved_states/project_multiplicative_constraint.svs diff --git a/src/sas/example_data/save_states/project_new_style.json b/src/sas/example_data/saved_states/project_new_style.json similarity index 100% rename from src/sas/example_data/save_states/project_new_style.json rename to src/sas/example_data/saved_states/project_new_style.json diff --git a/src/sas/example_data/save_states/prstate.prv b/src/sas/example_data/saved_states/prstate.prv similarity index 100% rename from src/sas/example_data/save_states/prstate.prv rename to src/sas/example_data/saved_states/prstate.prv diff --git a/src/sas/example_data/save_states/test.inv b/src/sas/example_data/saved_states/test.inv similarity index 100% rename from src/sas/example_data/save_states/test.inv rename to src/sas/example_data/saved_states/test.inv diff --git a/src/sas/example_data/save_states/test002.inv b/src/sas/example_data/saved_states/test002.inv similarity index 100% rename from src/sas/example_data/save_states/test002.inv rename to src/sas/example_data/saved_states/test002.inv diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 12da7d7226..2e28078c8e 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -5,6 +5,7 @@ import logging import time import timeit +import math from scipy.spatial.transform import Rotation @@ -21,9 +22,14 @@ import periodictable import sas.qtgui.Utilities.GuiUtils as GuiUtils +from sas.qtgui.Utilities.TabbedModelEditor import TabbedModelEditor from sas.qtgui.Utilities.GenericReader import GenReader from sasdata.dataloader.data_info import Detector, Source +from sas.system.version import __version__ from sas.sascalc.calculator import sas_gen +from sas.sascalc.fit import models +from sas.sascalc.calculator.geni import radius_of_gyration, create_beta_plot, f_of_q +import sas.sascalc.calculator.gsc_model as gsc_model from sas.qtgui.Plotting.PlotterBase import PlotterBase from sas.qtgui.Plotting.Plotter2D import Plotter2D from sas.qtgui.Plotting.Plotter import Plotter @@ -35,9 +41,6 @@ # Local UI from .UI.GenericScatteringCalculator import Ui_GenericScatteringCalculator -_Q1D_MIN = 0.001 - - class GenericScatteringCalculator(QtWidgets.QDialog, Ui_GenericScatteringCalculator): trigger_plot_3d = QtCore.Signal() @@ -84,6 +87,7 @@ def __init__(self, parent=None): self.is_beta = False self.data_to_plot = None self.data_betaQ = None + self.fQ = [] self.graph_num = 1 # index for name of graph # finish UI setup - install qml window @@ -100,7 +104,7 @@ def __init__(self, parent=None): # code to highlight incompleted values in the GUI and prevent calculation # list of lineEdits to be checked self.lineEdits = [self.txtUpFracIn, self.txtUpFracOut, self.txtUpTheta, self.txtUpPhi, self.txtBackground, - self.txtScale, self.txtSolventSLD, self.txtTotalVolume, self.txtNoQBins, self.txtQxMax, + self.txtScale, self.txtSolventSLD, self.txtTotalVolume, self.txtNoQBins, self.txtQxMax, self.txtQxMin, self.txtMx, self.txtMy, self.txtMz, self.txtNucl, self.txtXnodes, self.txtYnodes, self.txtZnodes, self.txtXstepsize, self.txtYstepsize, self.txtZstepsize, self.txtEnvYaw, self.txtEnvPitch, self.txtEnvRoll, self.txtSampleYaw, self.txtSamplePitch, self.txtSampleRoll] @@ -122,6 +126,8 @@ def __init__(self, parent=None): # checkboxes self.checkboxNucData.stateChanged.connect(self.change_data_type) self.checkboxMagData.stateChanged.connect(self.change_data_type) + self.checkboxPluginModel.stateChanged.connect(self.update_file_name) + self.checkboxLogSpace.stateChanged.connect(self.change_qValidator) self.cmdDraw.clicked.connect(lambda: self.plot3d(has_arrow=True)) self.cmdDrawpoints.clicked.connect(lambda: self.plot3d(has_arrow=False)) @@ -139,6 +145,10 @@ def __init__(self, parent=None): self.txtMy.textChanged.connect(self.check_for_magnetic_controls) self.txtMz.textChanged.connect(self.check_for_magnetic_controls) + #check for SLD changes + #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. + # self.txtSolventSLD.editingFinished.connect(self.update_Rg) + #update coord display self.txtEnvYaw.textChanged.connect(self.update_coords) self.txtEnvPitch.textChanged.connect(self.update_coords) @@ -215,15 +225,16 @@ def __init__(self, parent=None): self.txtSampleRoll.setValidator( QtGui.QRegularExpressionValidator(validat_regex_float, self.txtSampleRoll)) - # 0 < Qmax <= 1000 - validat_regex_q = QtCore.QRegularExpression(r'^1000$|^[+]?(\d{1,3}([.]\d+)?)$') - self.txtQxMax.setValidator(QtGui.QRegularExpressionValidator(validat_regex_q, - self.txtQxMax)) - + self.change_qValidator() + # 2 <= Qbin and nodes integers < 1000 validat_regex_int = QtCore.QRegularExpression(r'^[2-9]|[1-9]\d{1,2}$') self.txtNoQBins.setValidator(QtGui.QRegularExpressionValidator(validat_regex_int, self.txtNoQBins)) + + # Plugin File Name + rx = QtCore.QRegularExpression("^[A-Za-z0-9_]*$") + self.txtFileName.setValidator(QtGui.QRegularExpressionValidator(rx)) self.txtXnodes.setValidator( QtGui.QRegularExpressionValidator(validat_regex_int, self.txtXnodes)) @@ -447,10 +458,23 @@ def gui_text_changed(self, sender): zstepsize = float(self.txtZstepsize.text()) value = float(str(self.txtQxMax.text())) max_q = numpy.pi / (max(xstepsize, ystepsize, zstepsize)) - if value <= 0 or value > max_q: + if value <= 0 or value > max_q or value < float(self.txtQxMin.text()): self.txtQxMax.setStyleSheet(self.TEXTBOX_WARNING_STYLESTRING) else: self.txtQxMax.setStyleSheet(self.TEXTBOX_DEFAULT_STYLESTRING) + #if 2D scattering, program sets qmin to -qmax + if not self.is_avg: + self.txtQxMin.setText(str(-value)) + elif sender == self.txtQxMin and self.is_avg: + xstepsize = float(self.txtXstepsize.text()) + ystepsize = float(self.txtYstepsize.text()) + zstepsize = float(self.txtZstepsize.text()) + value = float(str(self.txtQxMin.text())) + min_q = numpy.pi / (min(xstepsize, ystepsize, zstepsize)) + if value <= 0 or value > min_q or value > float(self.txtQxMax.text()): + self.txtQxMin.setStyleSheet(self.TEXTBOX_WARNING_STYLESTRING) + else: + self.txtQxMin.setStyleSheet(self.TEXTBOX_DEFAULT_STYLESTRING) @@ -533,7 +557,21 @@ def change_data_type(self): self.update_gui() self.check_for_magnetic_controls() + def change_qValidator(self): + #Default Q range to calculate P(Q) is from 0.0003 to 0.3 A^-1. + #The Q range needed for calculating P(Q) depends on the protein size. + #It is perhaps better to use values based on RG in future. + #For example: Q_min * RG = 0.2 and Q_max * RG = 15 could be a good start + #Note: Fitting window defaults to .5 and .0005. + if float(self.txtQxMax.text()) == 0: + self.txtQxMax.setText("0.3") + if float(self.txtQxMin.text()) == 0: + self.txtQxMin.setText("0.0003") + min = 0 if not self.checkboxLogSpace.isChecked() else 1e-10 + # 0 < Qmin&QMax <= 1000 + self.txtQxMax.setValidator(QtGui.QDoubleValidator(min, 1000, 10, self.txtQxMax)) + self.txtQxMin.setValidator(QtGui.QDoubleValidator(min, 1000, 10, self.txtQxMin)) def update_cbOptionsCalc_visibility(self): # Only allow 1D averaging if no magnetic data and not elements @@ -550,6 +588,9 @@ def update_cbOptionsCalc_visibility(self): self.txtMx.setEnabled(not self.is_mag) self.txtMy.setEnabled(not self.is_mag) self.txtMz.setEnabled(not self.is_mag) + self.txtQxMin.setEnabled(not self.is_mag) + self.checkboxLogSpace.setChecked(not self.is_mag) + self.checkboxLogSpace.setEnabled(not self.is_mag) def change_is_avg(self): @@ -569,18 +610,25 @@ def change_is_avg(self): # did user request Beta(Q) calculation? self.is_beta = (self.cbOptionsCalc.currentIndex() == 2) # If averaging then set to 0 and diable the magnetic SLD textboxes - if self.is_avg: - self.txtMx.setEnabled(False) - self.txtMy.setEnabled(False) - self.txtMz.setEnabled(False) + self.txtMx.setEnabled(not self.is_avg) + self.txtMy.setEnabled(not self.is_avg) + self.txtMz.setEnabled(not self.is_avg) + self.txtQxMin.setEnabled(self.is_avg) + self.checkboxLogSpace.setChecked(self.is_avg) + self.checkboxLogSpace.setEnabled(self.is_avg) + self.checkboxPluginModel.setEnabled(self.is_avg) + + if self.is_avg: self.txtMx.setText("0.0") self.txtMy.setText("0.0") self.txtMz.setText("0.0") + self.txtQxMin.setText(str(float(self.txtQxMax.text())*.001)) + # If not averaging then re-enable the magnetic sld textboxes else: - self.txtMx.setEnabled(True) - self.txtMy.setEnabled(True) - self.txtMz.setEnabled(True) + self.txtQxMin.setText(str(float(self.txtQxMax.text())*-1)) + self.checkboxPluginModel.setChecked(False) + self.txtFileName.setEnabled(False) def check_for_magnetic_controls(self): if self.txtMx.hasAcceptableInput() and self.txtMy.hasAcceptableInput() and self.txtMz.hasAcceptableInput(): @@ -765,6 +813,7 @@ def complete_loading(self, data=None, load_nuc=True): self.update_gui() # reset verification now we have loaded new files self.verify = False + self.verified = self.model.file_verification(self.nuc_sld_data, self.mag_sld_data) self.toggle_error_functionality() @@ -861,68 +910,30 @@ def update_gui(self): self.txtYstepsize.setText(GuiUtils.formatValue(self.mag_sld_data.ystepsize)) self.txtZstepsize.setText(GuiUtils.formatValue(self.mag_sld_data.zstepsize)) # otherwise leave as set since editable by user + self.update_Rg() - # update the value of the Radius of Gyration with values from the loaded data + + def update_Rg(self): + #update RG boxes or run RG calculation if self.is_nuc: if self.nuc_sld_data.is_elements: - self.txtROG.setText(str("N/A for Elements")) + self.txtRgMass.setText(str("N/A")) + self.txtRG.setText(str("N/A ")) + logging.info("SasView does not support computation of Radius of Gyration for elements.") else: - self.txtROG.setText(self.radius_of_gyration() + " Å") + rgVals = radius_of_gyration(self.nuc_sld_data) #[String, String, Float], float used for plugin model + self.txtRgMass.setText(rgVals[0]) + self.txtRG.setText(rgVals[1]) + self.rGMass = rgVals[2] #used in plugin model + elif self.is_mag: - self.txtROG.setText(str("N/A for magnetic data")) + self.txtRgMass.setText(str("N/A")) + self.txtRG.setText(str("N/A")) + logging.info("SasView does not support computation of Radius of Gyration for Magnetic Data.") else: - self.txtROG.setText(str("N/A for no data")) - - - # If nodes or stepsize changed then this may effect what values are allowed - self.gui_text_changed(sender=self.txtNoQBins) - self.gui_text_changed(sender=self.txtQxMax) - - def radius_of_gyration(self): - #Calculate Center of Mass(CoM) First - CoM = self.centerOfMass() - - #Now Calculate RoG - RoGNumerator = RoGDenominator = 0.0 - - for i in range(len(self.nuc_sld_data.pos_x)): - coordinates = [float(self.nuc_sld_data.pos_x[i]),float(self.nuc_sld_data.pos_y[i]),float(self.nuc_sld_data.pos_z[i])] + self.txtRgMass.setText(str("No Data")) + self.txtRG.setText(str("No Data")) - #Coh b - Coherent Scattering Length(fm) - cohB = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c - - #Calculate the Magnitude of the Coordinate vector for the atom and the center of mass - MagnitudeOfCoM = numpy.sqrt(numpy.power(CoM[0]-coordinates[0],2) + numpy.power(CoM[1]-coordinates[1],2) + numpy.power(CoM[2]-coordinates[2],2)) - - #Calculate Rate of Gyration (Squared) with the formular - RoGNumerator += cohB * (numpy.power(MagnitudeOfCoM,2)) - RoGDenominator += cohB - - #Avoid division by zero - May occur through contrast matching - RoG = str(round(numpy.sqrt(RoGNumerator/RoGDenominator),1)) if RoGDenominator != 0 else "NaN" - - return RoG - - def centerOfMass(self): - """Calculate Center of Mass(CoM) of provided atom""" - CoMnumerator= [0.0,0.0,0.0] - CoMdenominator = [0.0,0.0,0.0] - - for i in range(len(self.nuc_sld_data.pos_x)): - coordinates = [float(self.nuc_sld_data.pos_x[i]),float(self.nuc_sld_data.pos_y[i]),float(self.nuc_sld_data.pos_z[i])] - - #Coh b - Coherent Scattering Length(fm) - cohB = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c - - for j in range(3): #sets CiN - CoMnumerator[j] += (coordinates[j]*cohB) - CoMdenominator[j] += cohB - - CoM = [] - for i in range(3): - CoM.append(CoMnumerator[i]/CoMdenominator[i] if CoMdenominator != 0 else 0) #center of mass, test for division by zero - - return CoM def update_geometry_effects(self): @@ -952,6 +963,7 @@ def update_geometry_effects(self): # If nodes or stepsize changed then this may effect what values are allowed self.gui_text_changed(sender=self.txtNoQBins) self.gui_text_changed(sender=self.txtQxMax) + self.gui_text_changed(sender=self.txtQxMin) def write_new_values_from_gui(self): """Update parameters in model using modified inputs from GUI @@ -1017,6 +1029,7 @@ def onReset(self): self.txtTotalVolume.setText("216000.0") self.txtNoQBins.setText("30") self.txtQxMax.setText("0.3") + self.txtQxMin.setText("0.0003") self.txtNoPixels.setText("1000") self.txtMx.setText("0.0") self.txtMy.setText("0.0") @@ -1163,17 +1176,28 @@ def _create_default_1d_data(self): residuals.dxw = None """ self.qmax_x = float(self.txtQxMax.text()) + self.qmin_x = float(self.txtQxMin.text()) self.npts_x = int(self.txtNoQBins.text()) + self.xValues = numpy.array(self.npts_x) # Default values xmax = self.qmax_x - xmin = self.qmax_x * _Q1D_MIN + xmin = self.qmin_x qstep = self.npts_x - x = numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True) + if self.checkboxLogSpace.isChecked(): + self.xValues = numpy.logspace(start=math.log(xmin,10), + stop=math.log(xmax,10), + num=qstep, + endpoint=True) + else: + self.xValues = numpy.linspace(start=xmin, + stop=xmax, + num=qstep, + endpoint=True) # store x and y bin centers in q space - y = numpy.ones(len(x)) - dy = numpy.zeros(len(x)) - dx = numpy.zeros(len(x)) - self.data = Data1D(x=x, y=y) + y = numpy.ones(len(self.xValues)) + dy = numpy.zeros(len(self.xValues)) + dx = numpy.zeros(len(self.xValues)) + self.data = Data1D(x=self.xValues, y=y) self.data.dx = dx self.data.dy = dy @@ -1400,35 +1424,52 @@ def complete(self, input, update=None): nq = len(input[0]) chunk_size = 32 if self.is_avg else 256 out = [] - for ind in range(0, nq, chunk_size): - t = timer() - if t > next_update: - update(time=t, percentage=100*ind/nq) - time.sleep(0.01) - next_update = t + update_rate - if self.is_avg: - inputi = [input[0][ind:ind + chunk_size], []] - outi = self.model.run(inputi) - else: - inputi = [input[0][ind:ind + chunk_size], - input[1][ind:ind + chunk_size]] - outi = self.model.runXY(inputi) - out.append(outi) - if self.cancelCalculation: - update(time=t, percentage=100*(ind + chunk_size)/nq) # ensure final progress shown - self.data_to_plot = numpy.full(nq, numpy.nan) - self.data_to_plot[:ind + chunk_size] = numpy.hstack(out) - logging.info('Gen computation cancelled.') - break + # the 1D AUSAXS calculator cannot be chunked + if self.is_avg and not len(input[1]): + self.data_to_plot = self.model.runXY(input) + + # chunk the other calculations to allow cancellation else: - out = numpy.hstack(out) - self.data_to_plot = out - logging.info('Gen computation completed.') + for ind in range(0, nq, chunk_size): + t = timer() + if t > next_update: + update(time=t, percentage=100*ind/nq) + time.sleep(0.01) + next_update = t + update_rate + if self.is_avg: + inputi = [input[0][ind:ind + chunk_size], []] + outi = self.model.run(inputi) + else: + inputi = [input[0][ind:ind + chunk_size], + input[1][ind:ind + chunk_size]] + outi = self.model.runXY(inputi) + out.append(outi) + if self.cancelCalculation: + update(time=t, percentage=100*(ind + chunk_size)/nq) # ensure final progress shown + self.data_to_plot = numpy.full(nq, numpy.nan) + self.data_to_plot[:ind + chunk_size] = numpy.hstack(out) + logging.info('Gen computation cancelled.') + break + else: + out = numpy.hstack(out) + self.data_to_plot = out + logging.info('Gen computation completed.') # if Beta(Q) Calculation has been requested, run calculation if self.is_beta: - self.create_betaPlot() + self.data_betaQ = create_beta_plot(self.xValues, self.nuc_sld_data, self.data_to_plot) + if self.checkboxPluginModel.isChecked(): + self.fQ = f_of_q(self.xValues, self.nuc_sld_data) + model_str, model_path = gsc_model.generate_plugin(self.txtFileName.text(), self.data_to_plot, self.xValues, + self.fQ, self.rGMass) + TabbedModelEditor.writeFile(model_path, model_str) + self.manager.communicate.customModelDirectoryChanged.emit() + + # Notify the user + msg = "Custom model " + str(model_path.absolute()) + " successfully created." + logging.info(msg) + self.cmdCompute.setText('Compute') self.cmdCompute.setToolTip("

Compute the scattering pattern and display 1D or 2D plot depending on the settings.

") self.cmdCompute.clicked.disconnect() @@ -1436,55 +1477,31 @@ def complete(self, input, update=None): self.cmdCompute.setEnabled(True) return - def create_betaPlot(self): - """Carry out the compuation of beta Q using provided & calculated data - Returns a list of BetaQ values - - """ - - #Center Of Mass Calculation - CoM = self.centerOfMass() - self.data_betaQ = [] - - # Default values - xmax = self.qmax_x - xmin = self.qmax_x * _Q1D_MIN - qstep = self.npts_x - - currentQValue = [] - formFactor = self.data_to_plot - - for a in range(self.npts_x): - fQ = 0 - currentQValue.append(xmin + (xmax - xmin)/(self.npts_x-1)*a) - - for b in range(len(self.nuc_sld_data.pos_x)): - #atoms - atomName = str(self.nuc_sld_data.pix_symbol[b]) - #Coherent Scattering Length of Atom - cohB = periodictable.elements.symbol(atomName).neutron.b_c - - x = float(self.nuc_sld_data.pos_x[b]) - y = float(self.nuc_sld_data.pos_y[b]) - z = float(self.nuc_sld_data.pos_z[b]) - - r_x = x - CoM[0] - r_y = y - CoM[1] - r_z = z - CoM[2] - - magnitudeRelativeCoordinate = numpy.sqrt(r_x**2 + r_y**2 + r_z**2) - fQ += (cohB * (numpy.sin(currentQValue[a] * magnitudeRelativeCoordinate) / (currentQValue[a] * magnitudeRelativeCoordinate))) - - #Beta Q Calculation - self.data_betaQ.append((fQ**2)/(formFactor[a])) - - #Scale Beta Q to 0-1 - scalingFactor = self.data_betaQ[0] - self.data_betaQ = [x/scalingFactor for x in self.data_betaQ] - - return + def update_file_name(self): + if self.checkboxPluginModel.isChecked(): + self.txtFileName.setText(self.getFileName()) + self.txtFileName.setEnabled(True) + else: + self.txtFileName.setText("") + self.txtFileName.setEnabled(False) + + def getFileName(self): + plugin_location = models.find_plugins_dir() + i = 0 + while True: + full_path = os.path.join(plugin_location, "custom_gsc" + str(i)) + if os.path.splitext(full_path)[1] != ".py": + full_path += ".py" + if not os.path.exists(full_path): + break + else: + i += 1 + + return ("custom_gsc" + str(i)) + + def onSaveFile(self): """Save data as .sld file""" path = os.path.dirname(str(self.datafile)) @@ -1562,6 +1579,8 @@ def plot_1_2d(self): int(self.graph_num)) dataBetaQ.xaxis(r'\rm{Q_{x}}', r'\AA^{-1}') dataBetaQ.yaxis(r'\rm{Beta(Q)}', 'cm^{-1}') + + self.graph_num += 1 else: data = Data2D(image=numpy.nan_to_num(self.data_to_plot), qx_data=self.data.qx_data, @@ -1793,7 +1812,5 @@ def closeEvent(self, event): class Plotter3D(QtWidgets.QDialog, Plotter3DWidget): def __init__(self, parent=None, graph_title=''): self.graph_title = graph_title - QtWidgets.QDialog.__init__(self) Plotter3DWidget.__init__(self, manager=parent) self.setWindowTitle(self.graph_title) - diff --git a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui index 4be51bf20f..ee265caa7f 100644 --- a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui +++ b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui @@ -36,994 +36,383 @@ :/res/ball.ico:/res/ball.ico - - - - Qt::Horizontal - - - - 3 - 20 - - - - - - - - Qt::Vertical - - - - - - - Qt::Vertical - - - - - + + false - SLD Data File + Coordinate System Info - - - - - - - - false - - - - <html><head/><body><p>Nuclear data used to simulate SANS.</p></body></html> - - - Nuclear Data - - - - - - - - - - - - - - - 0 - 0 - - - - - 151 - 0 - - - - - false - - - - Display name of loaded datafile. - - - No File Loaded - - - - - - - - 0 - 0 - - - - - 80 - 23 - - - - - false - - - - <html><head/><body><p>Only .txt, .sld, .vtk and .pdb datafile formats are supported. </p><p>Load Nuclear sld data.</p></body></html> - - - Load - - - false - - - - - - - - false - - - - <html><head/><body><p>Magnetic data used to simulate SANS.</p></body></html> - - - Magnetic Data - - - - - - - - - - - - - - - 0 - 0 - - - - - 151 - 0 - - - - - false - - - - Display name of loaded datafile. - - - No File Loaded - - - - - - - - 0 - 0 - - - - - 80 - 23 - - - - - false - - - - <html><head/><body><p>Only .txt, .omf, .vtk and .sld datafile formats are supported. </p><p>Load Magnetic sld data.</p></body></html> - - - Load - - - false - - - - - - - - false - - - - <html><head/><body><p>Default shape of the sample.</p></body></html> - - - Shape - - - - - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Select the default shape of the sample.</p></body></html> - - + + + + + + false + + + + Environment Coordinates (uvw) + + + + + + + false + + + + <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> + - Rectangular + Yaw - - - - - - - true - - - - 0 - 0 - - - - - 80 - 23 - - - - - false - - - - <html><head/><body><p>Generate a 3D plot with arrows for the magnetic vectors.</p><p>It is not recommanded for a large number of pixels.</p></body></html> - - - Draw - - - false - - - - - - - - - - - - - 0 - 30 - - - - - false - - - - Verification Error - - - - - - Qt::AlignHCenter - - - true - - - - - - - - false - - - - SLD Pixel Info - - - - - - - false - - - - Number of pixels. -Not editable. - - - No. of Pixels - - - - - - - false - - - - 110 - 27 - - - - - false - - - - 1000 - - - true - + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + Pitch + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + Roll + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + - - + + false - Mean SLD + Sample Coordinates (xyz) - + - - - - - - false - - - - <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">x</span> (x-component of the magnetisation vector).</p></body></html> - - - Mx - - - - - - - - 70 - 18 - - - - - false - - - - x component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Mean value of My (y-component of the magnetisation vector).</p></body></html> - - - My - - - - - - - - 70 - 18 - - - - - false - - - - y component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">z</span> (z-component of the magnetisation vector).</p></body></html> - - - Mz - - - - - - - - 70 - 18 - - - - - false - - - - z component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Average of the nuclear scattering density.</p></body></html> - - - Nucl. - - - - - - - - 70 - 18 - - - - - false - - - - 6.97e-06 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - + + + + false + + + + <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> + + + Yaw + + - - - - - - - - false - - - - Nodes - - - - - - - - - false - - - - xnodes - - - - - - - - 56 - 18 - - - - - false - - - - 10 - - - - - - - - false - - - - ynodes - - - - - - - - 56 - 18 - - - - - false - - - - 10 - - - - - - - - false - - - - znodes - - - - - - - - 56 - 18 - - - - - false - - - - 10 - - - - + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> + + + Pitch + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The roll angle of the sample coordinates from the environment coordinates.</p></body></html> + + + Roll + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The roll angle of the sample coordinates from the enivronment coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + - - - - - false - - - - Step Size - - - - - - - - - false - - - - xstepsize - - - - - - - - 50 - 18 - - - - - false - - - - 6 - - - - - - - - false - - - - Å - - - - - - - - false - - - - ystepsize - - - - - - - - 50 - 18 - - - - - false - - - - 6 - - - - - - - - false - - - - Å - - - - - - - - false - - - - zstepsize - - - - - - - - 50 - 18 - - - - - false - - - - 6 - - - - - - - - false - - - - Å - - - - - - - - - - - - true - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Draw a scatter plot for sld profile (without arrows)</p></body></html> - - - Draw Points - - - false - - - - - - - Qt::Horizontal - - - - 7 - 20 - - - - - - - - false - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Save the sld data as sld format.</p></body></html> - - - Save SLD Data - - - false - - - - cmdDrawpoints - cmdSave - lblNoPixels - txtNoPixels - groupBox_5 - groupBox_6 - groupBox_Stepsize - - - - - - - - - - 0 - 0 - - - - - 155 - 23 - - - - - 155 - 26 - - - - <html><head/><body><p>Option of orientation to perform calculations:</p><p>- Scattering calculated for fixed orientation &#8594; 2D output</p><p>- Scattering orientation averaged over all orientations &#8594; 1D output</p><p>This choice is only available for pdb files.</p></body></html> - - - - Fixed orientation - - - - - Debye full avg. - - - - - Full avg. w/ β(Q) - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - Qt::Horizontal - - - - 0 - 20 - - - - - - + + false - Q Range + SLD Data File - + - - - + + + false + + <html><head/><body><p>Nuclear data used to simulate SANS.</p></body></html> + - <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + Nuclear Data - - + + + + + + + + + + + + 0 + 0 + + - 0 - 18 + 151 + 0 @@ -1031,48 +420,78 @@ Not editable. false + + Display name of loaded datafile. + - 0.3 + No File Loaded - - + + + + + 0 + 0 + + + + + 80 + 23 + + false - <html><head/><body><p>Maximum value of Q<span style=" vertical-align:sub;">x,y</span>.</p><p>Q<span style=" vertical-align:sub;">x,ymax </span>&isin; ]0, 1000].</p></body></html> + <html><head/><body><p>Only .txt, .sld, .vtk and .pdb datafile formats are supported. </p><p>Load Nuclear sld data.</p></body></html> - Qx (Qy) Max + Load + + + false - - + + false - Number of bins in reciprocal space for the 1D or 2D plot generated by 'Compute'. -Number of Qbins &isin; [2, 1000]. + <html><head/><body><p>Magnetic data used to simulate SANS.</p></body></html> - No. of Qx (Qy) bins + Magnetic Data - - + + + + + + + + + + + + 0 + 0 + + - 0 - 18 + 151 + 0 @@ -1080,206 +499,193 @@ Number of Qbins &isin; [2, 1000]. false + + Display name of loaded datafile. + - 30 + No File Loaded - - - - - - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Close the calculator. - - - Close - - - - 17 - 16 - - - - false - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Reset the interface to its default values - - - Reset - - - false - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Display 'Help' information about the calculator - - - Help - - - false - - - - - - - - 0 - 0 - - - - <html><head/><body><p>Compute the scattering pattern and display 1D or 2D plot depending on the settings.</p></body></html> - - - Compute - - - false - - - - - - - - - - false - - - - Input Parameters - - - - - - QLayout::SetMinimumSize - - - - - - false - + + + + + 0 + 0 + - - Parameter + + + 80 + 23 + - - - - false + + <html><head/><body><p>Only .txt, .omf, .vtk and .sld datafile formats are supported. </p><p>Load Magnetic sld data.</p></body></html> + - Value + Load + + + false - - + + false + + <html><head/><body><p>Default shape of the sample.</p></body></html> + - Unit + Shape - - + + + + + 0 + 0 + + false - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - - Up_frac_in + <html><head/><body><p>Select the default shape of the sample.</p></body></html> + + + Rectangular + + - - + + + + true + + + + 0 + 0 + + - 0 - 18 + 80 + 23 + + + + + false + + + + <html><head/><body><p>Generate a 3D plot with arrows for the magnetic vectors.</p><p>It is not recommanded for a large number of pixels.</p></body></html> + + + Draw + + + false + + + + + + + + + + + + + false + + + + Input Parameters + + + + + + QLayout::SetMinimumSize + + + + + + false + + + + Parameter + + + + + + + + false + + + + Value + + + + + + + + false + + + + Unit + + + + + + + + false + + + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_frac_in + + + + + + + + 0 + 18 @@ -1621,337 +1027,942 @@ Number of Qbins &isin; [2, 1000]. - - + + false - Coordinate System Info + SLD Pixel Info - - - + + + + + + false + + + + Number of pixels. +Not editable. + + + No. of Pixels + + + + + + + false + + + + 110 + 27 + + + + + false + + + + 1000 + + + true + + + + + false - Environment Coordinates (uvw) + Mean SLD - + - - - - false - - - - <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - Yaw - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - Pitch - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - Roll - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - - - - false - - - - Sample Coordinates (xyz) - - - - - - - false - - - - <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> - - - Yaw - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> - - - Pitch - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The roll angle of the sample coordinates from the environment coordinates.</p></body></html> - - - Roll - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The roll angle of the sample coordinates from the enivronment coordinates.</p></body></html> - - - 0.0 - - + + + + + + false + + + + <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">x</span> (x-component of the magnetisation vector).</p></body></html> + + + Mx + + + + + + + + 70 + 18 + + + + + false + + + + x component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Mean value of My (y-component of the magnetisation vector).</p></body></html> + + + My + + + + + + + + 70 + 18 + + + + + false + + + + y component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">z</span> (z-component of the magnetisation vector).</p></body></html> + + + Mz + + + + + + + + 70 + 18 + + + + + false + + + + z component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Average of the nuclear scattering density.</p></body></html> + + + Nucl. + + + + + + + + 70 + 18 + + + + + false + + + + 6.97e-06 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - + + + + + + + + false + + + + Nodes + + + + + + + + + false + + + + xnodes + + + + + + + + 56 + 18 + + + + + false + + + + 10 + + + + + + + + false + + + + ynodes + + + + + + + + 56 + 18 + + + + + false + + + + 10 + + + + + + + + false + + + + znodes + + + + + + + + 56 + 18 + + + + + false + + + + 10 + + + + + + + + + + + + + false + + + + Step Size + + + + + + + + + false + + + + xstepsize + + + + + + + + 50 + 18 + + + + + false + + + + 6 + + + + + + + + false + + + + Å + + + + + + + + false + + + + ystepsize + + + + + + + + 50 + 18 + + + + + false + + + + 6 + + + + + + + + false + + + + Å + + + + + + + + false + + + + zstepsize + + + + + + + + 50 + 18 + + + + + false + + + + 6 + + + + + + + + false + + + + Å + + + + + + + + true + + + + 0 + 0 + + + + + false + + + + <html><head/><body><p>Draw a scatter plot for sld profile (without arrows)</p></body></html> + + + Draw Points + + + false + + + + + + + Qt::Horizontal + + + + 7 + 20 + + + + + + + + false + + + + 0 + 0 + + + + + false + + + + <html><head/><body><p>Save the sld data as sld format.</p></body></html> + + + Save SLD Data + + + false + + + + + cmdDrawpoints + cmdSave + lblNoPixels + txtNoPixels + groupBox_5 + groupBox_6 + groupBox_Stepsize + + + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Close the calculator. + + + Close + + + + 17 + 16 + + + + false + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Reset the interface to its default values + + + Reset + + + false + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Display 'Help' information about the calculator + + + Help + + + false + + + + + + + + 0 + 0 + + + + <html><head/><body><p>Compute the scattering pattern and display 1D or 2D plot depending on the settings.</p></body></html> + + + Compute + + + false + + + + + + + + + Qt::Horizontal + + + + 3 + 20 + + + + + + + + + + + + + + Qt::Vertical + + + + + + + + 0 + 30 + + + + + false + + + + Verification Error + + + + + + Qt::AlignHCenter + + + true + + + + + + + + false + + + + Q Range + + + + + + + + + 0 + 18 + + + + + false + + + + 0.3 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Maximum value of Q<span style=" vertical-align:sub;">x,y</span>.</p><p>Q<span style=" vertical-align:sub;">x,ymax </span>&isin; ]0, 1000].</p></body></html> + + + Qx (Qy) Max + + + + + + + + false + + + + Number of bins in reciprocal space for the 1D or 2D plot generated by 'Compute'. +Number of Qbins &isin; [2, 1000]. + + + No. of Qx (Qy) bins + + + + + + + + 0 + 18 + + + + + false + + + + 30 + + + + + + + <html><head/><body><p>Minimum value of Q<span style=" vertical-align:sub;">x,y </span></p><p>Default Values- 2D: [-1 * QMax]; 1D: [.001 * QMax]; </p><p>Q<span style=" vertical-align:sub;">x,ymin </span>∈ ]0, 1000].</p></body></html> + + + Qx (Qy) Min + + + + + + + + 0 + 18 + + + + + false + + + + -0.3 + + + 3 + + + + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + + + + + + + + + <html><head/><body><p>Checking this box will use Log Spacing between the Qx Values rather than Linear Spacing.</p></body></html> + + + Log Spacing + + + - + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + Qt::Vertical + + + + + + + Qt::Horizontal + + + + 0 + 20 + + + + + Qt::Horizontal @@ -1964,27 +1975,147 @@ Number of Qbins &isin; [2, 1000]. - - - - - - Radius of Gyration - - - - - - - false + + + + + 180 + 16777215 + + + + Radius of Gyration + + + + + + Radius of Gyration, calculated with the mass of each atom. + + + Rg - Mass + + + + + + + false + + + 0 + + + + + + + + + + false + + + 0 + + + + + + + Guinier Radius - Radius of Gyration based on Scattering Length Density +NOTE: Currently not impacted by Solvent SLD + + + RG - SLD + + + + + + + + + + QLayout::SetMaximumSize + + + + + + 210 + 0 + - - 0 + + Plugin Models + + + + + Export Model + + + + + + + false + + + + 0 + 18 + + + + + + + + + + 0 + 0 + + + + + 0 + 23 + + + + + 210 + 26 + + + + <html><head/><body><p>Option of orientation to perform calculations:</p><p>- Scattering calculated for fixed orientation &#8594; 2D output</p><p>- Scattering orientation averaged over all orientations &#8594; 1D output</p><p>This choice is only available for pdb files.</p></body></html> + + + + Fixed orientation + + + + + Debye full avg. + + + + + Debye full avg. w/ β(Q) + + + + @@ -2006,7 +2137,6 @@ Number of Qbins &isin; [2, 1000]. txtTotalVolume txtNoQBins txtQxMax - cbOptionsCalc txtNoPixels txtMx txtMy diff --git a/src/sas/qtgui/Calculators/media/GSC_Oct282023_GUI_Index.jpg b/src/sas/qtgui/Calculators/media/GSC_Oct282023_GUI_Index.jpg new file mode 100644 index 0000000000..5849d5fd24 Binary files /dev/null and b/src/sas/qtgui/Calculators/media/GSC_Oct282023_GUI_Index.jpg differ diff --git a/src/sas/qtgui/Calculators/media/GSC_Oct282023_GUI_Index2.jpg b/src/sas/qtgui/Calculators/media/GSC_Oct282023_GUI_Index2.jpg new file mode 100644 index 0000000000..c9480306c8 Binary files /dev/null and b/src/sas/qtgui/Calculators/media/GSC_Oct282023_GUI_Index2.jpg differ diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst new file mode 100644 index 0000000000..3b52b6ff20 --- /dev/null +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -0,0 +1,57 @@ +.. gsc_ex_customModel_data.rst + +.. _gsc_ex_customModel_data: + +Example: Fit the experimental data using the calculated $P(Q)$ from a PDB file +================================== + +(Pictures in this document were generated using SasView 6.0.0.) To calculate $P(Q)$ from a PDB file, use the Generic Scattering Calculator in the Tools menu. In this example, a PDB file for apoferritin was downloaded from the PDB data bank (https://www.rcsb.org/structure/6z6u). The custom model function, custom_apoferritinLong, was obtained from the scattering calculator using the Debye full avg. w/ $\beta(Q)$ option after loading the apoferritin PDB file (see print-screen below). Note that the q-range and the number of data points can be customized. The Export Model box should be checked to enable a file name for the custom plugin model that will be produced (custom_apoferritinLong). Clicking "Compute" launches the calculation of $P(Q)$ and $\beta(Q)$, and generate the file into the plugin model directory of the SasView. Once the computation is finished, the plugin model is ready to use to fit scattering data. + +.. figure:: gsc_ex_customModel_data_Fig3.jpg + +To use the calculated custom apoferritinLong model in Fit panel, one selects "Plugin Models" in the Category box. The custom model should already exist in the SasView directory and can be found in the drop down menu of the "Model name". This custom model, custom_apoferritinLong, returns both the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. But $\beta(Q)$ is only used if one needs to fit the data with the inter-particle structure factor, $S(Q)$, with the static decoupling approximation. + +Warning: when generating the custom plugin model using the Generic Scattering Calculator, please be careful about the following two issues before using it: + +1) There should be $enough$ number of data points included in the plugin model. Because the plugin model calculates the theoretical $I(Q)$ by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. + +2) Because each instrument has a resolution function for each $Q$ value, the theoretical curve needs to be calculated by considering the resolution function. To make the fitting function working properly, the $Q$ range calculated for the plugin model in the Generic Scattering Calculator should be larger than the $Q$ range of the experimental data. If the $Q$ range of theoretical data is too close to (or smaller than) that of the experimental data, the calculated theoretical values may all return as "NaN". When this happens, the plugin model will not function properly to fit experimental data. + +The following example is to demonstrate how to fit the data with the calculated form factor. + +.. figure:: gsc_ex_customModel_data_Fig1.jpg + +The scattering pattern, $I(Q)$, is calculated as + +.. math:: + I(Q) = \frac{scale}{V}(SLD - SLD_{solvent})^2V_{protein} \tilde{P}(Q\alpha)S_{eff}(Q) + background + +$SLD$ is the scattering length density of the protein (or particle). And $SLD\_solvent$ is the scattering length density of solvent. + +$V_{protein}$ is the protein volume. If the scattering length density and protein volume are assigned with correct values, $scale$ is the volume fraction of the protein ( or particle). + +$\alpha$ is the swelling factor. In general, $\alpha$ should be one (or close to one). The parameter is introduced just in case that there is a slight swelling of the particle. + +$S_{eff}(Q)$ is the effective structure factor with + +.. math:: + S_{eff}(Q) = 1 + \beta(Q\alpha)(S(Q)+1) + +And $S(Q)$ is the interparticule structure factor. + +For dilute solutions, it is simplified as + +.. math:: + I(Q) = \frac{scale}{V}(SLD - SLD_{solvent})^2V_{protein} \tilde{P}(Q\alpha) + background + +The following figure shows the comparison between one experimental apoferritin protein SANS data of a dilute sample with the calculated $I(Q)$ using this model. + +.. figure:: gsc_ex_customModel_data_Fig2.jpg + +If one needs to fit concentrated protein solutions, an appropriate structure factor model needs to be chosen. If a protein is anisotropic, one also needs to use the static decoupling approximation. $\beta(Q)$ will be automatially used during the fitting. One fitting parameter to calculate $S(Q)$ using the models available in the SasView is the effective radius that is called radius\_effective in the SasView. One needs to choose how to correlate the effective radius with the size of a protein. Note that the effective radius is related with the interaciton between porteins, and could be different from the radius of a protein/particle. It is therefore ok, and sometimes recommended, to use unconstrained method for the "radius\_effective_mode" since there is no fitting prameter related with the protein size in this custom fitting model. If a protein is nearly spherical such as apoferritin, there is no need to use the static decoupling approximation. + + +*Document History* + +| 2023-10-30 Yun Liu + diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig1.jpg b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig1.jpg new file mode 100644 index 0000000000..175151592a Binary files /dev/null and b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig1.jpg differ diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig2.jpg b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig2.jpg new file mode 100644 index 0000000000..87f70a4f54 Binary files /dev/null and b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig2.jpg differ diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig3.jpg b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig3.jpg new file mode 100644 index 0000000000..96e076f313 Binary files /dev/null and b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig3.jpg differ diff --git a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst index fb7b62ba92..64c8a8eeb0 100755 --- a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst +++ b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst @@ -5,7 +5,7 @@ .. _SANS_Calculator_Tool: -Generic SANS Calculator Tool +Generic SAS Calculator Tool ============================ Description @@ -41,7 +41,7 @@ data), in a variety of shapes, such as tetrahedra, cubes or hexahedra. The scattering length density (SLD) is assumed uniform for each pixel or element. Depending on the data format the property is either nuclear (in units -of 10\ :sup:`-6`\ |Ang|:sup:`-2`) (`PDB `_ file) or +of |Ang|:sup:`-2`) (`PDB `_ file) or magnetic SLDs (`OMF `_ file) or a combination of both (`SLD `_ and `VTK `_ files). For magnetic neutron scattering, the :ref:`magnetism` documentation gives further details and @@ -59,9 +59,9 @@ discretized with $N$ 3-dimensional rectangular pixels. The elastic scattering intensity is defined as .. math:: - I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^Nv_j\beta_j\exp(i\mathbf{Q}\cdot\mathbf{r_j})\right\rvert^2 + I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^Nv_j\rho_j\exp(i\mathbf{Q}\cdot\mathbf{r_j})\right\rvert^2 -where $\beta_j$ and $\mathbf{r}_j$ are the scattering length density and +where $\rho_j$ and $\mathbf{r}_j$ are the scattering length density and the position of the $j^\text{th}$ pixel respectively. The total volume $V_s$ of structures different than the homogenous media is @@ -71,9 +71,9 @@ equal to V_s = \sum_j^N v_j -for $\beta_j \ne 0$ where $v_j$ is the volume of the $j^\text{th}$ +for $\rho_j \ne 0$ where $v_j$ is the volume of the $j^\text{th}$ pixel or natural atomic volume (for .pdb). For atomic structures -$v_j \beta_j \equiv b_j$ is the scattering length of the $j^\text{th}$ atom and +$v_j \rho_j \equiv b_j$ is the scattering length of the $j^\text{th}$ atom and the natural atomic volume is given by: $\frac{\text{atomic mass}}{\text{natural molar density}\times\text{Avogadro number}}$ @@ -86,11 +86,11 @@ For non-magnetic, grid-type data the 1D orientationally averaged scatting intens can also be calculated using the *Debye full average* option which uses the Debye formula: .. math:: - I(\left\lvert\mathbf{Q}\right\rvert) = \frac{1}{V}\sum_j^N v_j\beta_j \sum_k^N v_k\beta_k + I(\left\lvert\mathbf{Q}\right\rvert) = \frac{1}{V}\sum_j^N v_j\rho_j \sum_k^N v_k\rho_k \frac{\sin\left(\left\lvert\mathbf{Q}\right\rvert\left\lvert\mathbf{r_j}-\mathbf{r_k}\right\rvert\right)} {\left\lvert\mathbf{Q}\right\rvert\left\lvert\mathbf{r_j}-\mathbf{r_k}\right\rvert} -*NOTE:* $\beta_j$ *displayed in the GUI may be incorrect (input +*NOTE:* $\rho_j$ *displayed in the GUI may be incorrect (input parameter* solvent_SLD *) but this will not affect the scattering computation if the correction of the total volume V is made.* @@ -104,15 +104,15 @@ For example this cube is formed of five finite elements: :align: center Each element has an associated scattering length -density ($\beta_j$) for the occupied space $V_j$ and the elastic scattering +density ($\rho_j$) for the occupied space $V_j$ and the elastic scattering intensity is calculated as .. math:: - I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^N\beta_j\iiint\limits_{V_j}\exp(i\mathbf{Q}\cdot\mathbf{r_j})\text{d}V\right\rvert^2 + I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^N\rho_j\iiint\limits_{V_j}\exp(i\mathbf{Q}\cdot\mathbf{r_j})\text{d}V\right\rvert^2 Note that the Fourier transform is calculated over each element - allowing -regions of space with little variation in $\beta$ to have larger finite +regions of space with little variation in $\rho$ to have larger finite elements, and regions of interest to have much smaller finite elements, and hence more detail. @@ -175,7 +175,7 @@ How to use the Tool ------------------- Upon loading the calculator we are shown the following interface: -.. figure:: gen_gui_help.png +.. figure:: GSC_Oct282023_GUI_Index2.jpg :align: center .. @@ -229,6 +229,7 @@ Inputs In some circumstances these textboxes will be highlighted orange, as a warning that with the values chosen numerical artefacts may appear due to the Nyquist criterion, or simulation box size. + * When calculating 1D data, Q values are evenly spaced in the log scale if "Log Spacing" box is checked. Information Panel ^^^^^^^^^^^^^^^^^ @@ -259,14 +260,17 @@ Information Panel and the mousewheel used to zoom in and out. 19) This choice appears only for grid type data and without magnetic SLD. This tool allows to either compute the fully oriented 2D scattering pattern, - or calculating the 1D orientational averaged intensity $I(Q)$ by the Debye - equation. + or calculating the 1D orientational averaged intensity $I(Q)$ by the Debye equation. One can also choose a compuation option, Debye full avg. w/ $\beta(Q)$, to calculate 1D scattering pattern together with $\beta(Q)$. $\beta(Q)$ is needed when fitting scattering patterns of concentrated solutions using the inter-particle structure factor, $S(Q)$, with the static decoupling approximation. 20) Starts the computation of the scattering pattern. 21) Reset GUI to the initial state. - - -As an example :ref:`here ` you can find a simple demonstration of -the functionality of the Generic scattering calculator using the default + 22) If a PDB file is loaded, the radius of gyration is calculated and displayed. "Rg-MASS" is the radius of gyration based on the mass of all atoms in a molecule. "RG-SLD" is the radius of gyration based on the scattering length of all atoms. + 23) If the option, Debye full avg. w/ $\beta(Q)$, is chosen, one has the option to check the box "Export Model". Once checked, one can input a file name in the box below. During the computation, the program then exports the calculated normalized form factor, $P(Q)$, and $\beta(Q)$ into this file that automatically become a model in the "Plugin Models". The model name is the same as the file name given in the blox below "Export Model". + +One example is given here ( Click :ref:`here ` ) to illustrate how to calculate $P(Q)$ and $\beta(Q)$ using a PDB file of a protein. These are 1D functions after averaging over all orientiations of proteins. The program can generate a custom model function, which can be used to fit the 1D small angle scattering data. + + +One other example ( Click :ref:`here ` ) is a simple demonstration of +the functionality of the Generic scattering calculator to calculate the 2D scattering pattern using the default starting values with no files loaded. After computation the result will appear in the @@ -370,9 +374,9 @@ the SLD at the centre of each element. This weighted average is given by: .. math:: - \bar{\beta} = \frac{\sum\limits_j^n \beta_j r_j^{\prime -2}}{\sum\limits_j^nr_j^{\prime -2}} + \bar{\rho} = \frac{\sum\limits_j^n \rho_j r_j^{\prime -2}}{\sum\limits_j^nr_j^{\prime -2}} -Where $\bar{\beta}$ is the estimated SLD for an element and $\beta_j$, $r'_j$ +Where $\bar{\rho}$ is the estimated SLD for an element and $\rho_j$, $r'_j$ are the SLDs and distances from the centre of the element of each of the $n$ vertices of the element respectively. $r'_j$ is taken as: @@ -638,3 +642,4 @@ References | 2015-05-01 Steve King | 2021-09-14 Robert Bourne +| 2023-10-30 Yun Liu diff --git a/src/sas/qtgui/MainWindow/DataExplorer.py b/src/sas/qtgui/MainWindow/DataExplorer.py index 9775aed9ec..82214ab5a4 100644 --- a/src/sas/qtgui/MainWindow/DataExplorer.py +++ b/src/sas/qtgui/MainWindow/DataExplorer.py @@ -222,6 +222,9 @@ def loadFromURL(self, url): load_thread.addCallback(self.loadComplete) load_thread.addErrback(self.loadFailed) + # switch to data tab after reading from either file or folder + self.setCurrentIndex(0) + def loadFile(self, event=None): """ Called when the "Load" button pressed. diff --git a/src/sas/qtgui/MainWindow/GuiManager.py b/src/sas/qtgui/MainWindow/GuiManager.py index 5d738a9e5f..85c53c60c6 100644 --- a/src/sas/qtgui/MainWindow/GuiManager.py +++ b/src/sas/qtgui/MainWindow/GuiManager.py @@ -535,8 +535,14 @@ def appendLog(self, signal): (message, record) = signal self.listWidget.append(message.strip()) - # Display log if message is error or worse - if record.levelno >= 40: + # Display log if message is warning (30) or higher + # 10: Debug + # 20: Info + # 30: Warning + # 40: Error + # 50: Critical + + if record.levelno >= 30: self.logDockWidget.setVisible(True) def createGuiData(self, item, p_file=None): @@ -803,7 +809,7 @@ def actionOpen_Analysis(self): """ """ self.filesWidget.loadAnalysis() - pass + def actionSave_Project(self): """ @@ -873,13 +879,11 @@ def actionUndo(self): """ """ print("actionUndo TRIGGERED") - pass def actionRedo(self): """ """ print("actionRedo TRIGGERED") - pass def actionCopy(self): """ @@ -916,7 +920,7 @@ def actionReset(self): logging.warning(" *** actionOpen_Analysis logging *******") print("actionReset print TRIGGERED") sys.stderr.write("STDERR - TRIGGERED") - pass + def actionExcel(self): """ @@ -966,7 +970,6 @@ def actionHide_Toolbar(self): else: self._workspace.actionHide_Toolbar.setText("Hide Toolbar") self._workspace.toolBar.setVisible(True) - pass def actionHide_DataExplorer(self): """ @@ -976,7 +979,6 @@ def actionHide_DataExplorer(self): self.dockedFilesWidget.setVisible(False) else: self.dockedFilesWidget.setVisible(True) - pass def actionHide_LogExplorer(self): """ @@ -986,13 +988,11 @@ def actionHide_LogExplorer(self): self.logDockWidget.setVisible(False) else: self.logDockWidget.setVisible(True) - pass def actionStartup_Settings(self): """ """ print("actionStartup_Settings TRIGGERED") - pass def actionCategory_Manager(self): """ @@ -1118,7 +1118,7 @@ def actionCombine_Batch_Fit(self): """ """ print("actionCombine_Batch_Fit TRIGGERED") - pass + def actionFit_Options(self): """ @@ -1126,7 +1126,6 @@ def actionFit_Options(self): if hasattr(self._current_perspective, "fit_options_widget"): self.preferences.show() self.preferences.setMenuByName(self._current_perspective.fit_options_widget.name) - pass def actionGPU_Options(self): """ @@ -1135,7 +1134,6 @@ def actionGPU_Options(self): if hasattr(self._current_perspective, "gpu_options_widget"): self.preferences.show() self.preferences.setMenuByName(self._current_perspective.gpu_options_widget.name) - pass def actionFit_Results(self): """ @@ -1245,14 +1243,12 @@ def actionClosePlots(self): Closes all Plotters and Plotter2Ds. """ self.filesWidget.closeAllPlots() - pass def actionMinimizePlots(self): """ Minimizes all Plotters and Plotter2Ds. """ self.filesWidget.minimizeAllPlots() - pass #============ HELP ================= def actionDocumentation(self): diff --git a/src/sas/qtgui/MainWindow/media/preferences_help.rst b/src/sas/qtgui/MainWindow/media/preferences_help.rst index 3d211445d9..f055178636 100644 --- a/src/sas/qtgui/MainWindow/media/preferences_help.rst +++ b/src/sas/qtgui/MainWindow/media/preferences_help.rst @@ -38,6 +38,10 @@ can still be accessed in the data explorer under the data set the fit was perfor **Disable Polydispersity Plot Display**: When selected, polydispersity plots are not automatically displayed when fits are completed. The plots can still be accessed in the data explorer under the data set the fit was performed on. *persistent* +**Show toolbar on all new plots**: When selected, all new plots will open a toolbar on the bottom. The toolbar comes +from Matplotlib. Note: The toolbar can be enabled and disabled in each individual plot by opening the context menu with +a right click and selecting 'Toggle Navigation Menu' + .. _Display_Preferences: Display Preferences diff --git a/src/sas/qtgui/Perspectives/Corfunc/CorfuncCanvas.py b/src/sas/qtgui/Perspectives/Corfunc/CorfuncCanvas.py index 85da8cdb01..91dc9dd50d 100644 --- a/src/sas/qtgui/Perspectives/Corfunc/CorfuncCanvas.py +++ b/src/sas/qtgui/Perspectives/Corfunc/CorfuncCanvas.py @@ -24,8 +24,10 @@ class CorfuncCanvasMeta(type(FigureCanvas), ABCMeta): class CorfuncCanvas(FigureCanvas, metaclass=CorfuncCanvasMeta): """ Base class for the canvases in corfunc""" - def __init__(self, parent: CorfuncWindow, width=5, height=4, dpi=100): - self.parent = parent + def __init__(self, corfunc_window: CorfuncWindow, width=5, height=4, dpi=100): + + self.corfunc_windows = corfunc_window + self.fig = Figure(figsize=(width, height), dpi=dpi) self.axes = self.fig.add_subplot(111) @@ -33,6 +35,11 @@ def __init__(self, parent: CorfuncWindow, width=5, height=4, dpi=100): self._data: Optional[List[Data1D]] = None + def parent(self): + """ Parent function is needed by the toolbar, and needs to return the appropriate figure canvas object, + which is `self`""" + return self + def clear(self): """ Remove data from plots""" self._data = None diff --git a/src/sas/qtgui/Perspectives/Corfunc/CorfuncPerspective.py b/src/sas/qtgui/Perspectives/Corfunc/CorfuncPerspective.py index ef1d8f7c1d..82342bb1ad 100644 --- a/src/sas/qtgui/Perspectives/Corfunc/CorfuncPerspective.py +++ b/src/sas/qtgui/Perspectives/Corfunc/CorfuncPerspective.py @@ -276,7 +276,7 @@ def model_changed(self, _): self.mapper.toFirst() - self.slider.extrapolation_parameters = self.extrapolation_parmameters + self.slider.extrapolation_parameters = self.extrapolation_paramameters self._q_space_plot.draw_data() def _run(self): @@ -292,7 +292,7 @@ def _run(self): calculator = CorfuncCalculator( data=self.data, - extrapolation_parameters=self.extrapolation_parmameters, + extrapolation_parameters=self.extrapolation_paramameters, tangent_method=self._tangent_method, long_period_method=self._long_period_method) @@ -438,7 +438,7 @@ def allowSwap(self): return False @property - def extrapolation_parmameters(self) -> Optional[ExtrapolationParameters]: + def extrapolation_paramameters(self) -> Optional[ExtrapolationParameters]: if self.data is not None: return ExtrapolationParameters( min(self.data.x), @@ -508,7 +508,7 @@ def fractional_position(f): # Reconnect model self.model.itemChanged.connect(self.model_changed) - self.slider.extrapolation_parameters = self.extrapolation_parmameters + self.slider.extrapolation_parameters = self.extrapolation_paramameters self.slider.setEnabled(True) self.model_changed(None) @@ -558,7 +558,7 @@ def on_extrapolation_text_changed_1(self, text): # processed # - params = self.extrapolation_parmameters._replace(point_1=safe_float(text)) + params = self.extrapolation_paramameters._replace(point_1=safe_float(text)) self.slider.extrapolation_parameters = params self._q_space_plot.update_lines(ExtrapolationInteractionState(params)) self.notify_extrapolation_text_box_validity(params) @@ -572,7 +572,7 @@ def on_extrapolation_text_changed_2(self, text): # processed # - params = self.extrapolation_parmameters._replace(point_2=safe_float(text)) + params = self.extrapolation_paramameters._replace(point_2=safe_float(text)) self.slider.extrapolation_parameters = params self._q_space_plot.update_lines(ExtrapolationInteractionState(params)) self.notify_extrapolation_text_box_validity(params) @@ -586,7 +586,7 @@ def on_extrapolation_text_changed_3(self, text): # processed # - params = self.extrapolation_parmameters._replace(point_3=safe_float(text)) + params = self.extrapolation_paramameters._replace(point_3=safe_float(text)) self.slider.extrapolation_parameters = params self._q_space_plot.update_lines(ExtrapolationInteractionState(params)) self.notify_extrapolation_text_box_validity(params) @@ -850,4 +850,4 @@ def getReport(self) -> Optional[ReportData]: report.add_plot(self.extraction_figure) report.add_plot(self.idf_figure) - return report.report_data \ No newline at end of file + return report.report_data diff --git a/src/sas/qtgui/Perspectives/Corfunc/QSpaceCanvas.py b/src/sas/qtgui/Perspectives/Corfunc/QSpaceCanvas.py index c860777dcf..bbc5a3bd3e 100644 --- a/src/sas/qtgui/Perspectives/Corfunc/QSpaceCanvas.py +++ b/src/sas/qtgui/Perspectives/Corfunc/QSpaceCanvas.py @@ -14,8 +14,9 @@ class QSpaceCanvas(CorfuncCanvas): """ Canvas for displaying input data and extrapolation parameters""" - def __init__(self, parent: CorfuncWindow, width=5, height=4, dpi=100): - super().__init__(parent, width, height, dpi) + def __init__(self, corfunc_window: CorfuncWindow, width=5, height=4, dpi=100): + super().__init__(corfunc_window, width, height, dpi) + self.extrap: Optional[Data1D] = None @@ -78,7 +79,7 @@ def draw_data(self): if self.data is not None: - extrapolation_params = self.parent.extrapolation_parmameters + extrapolation_params = self.corfunc_windows.extrapolation_paramameters self.axes.errorbar(self.data[0].x, self.data[0].y, diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/Fibre_Diffraction_Review_1994_3_25-29.pdf b/src/sas/qtgui/Perspectives/Corfunc/media/Fibre_Diffraction_Review_1994_3_25-29.pdf old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/Fibre_Diffraction_Review_2004_12_24.pdf b/src/sas/qtgui/Perspectives/Corfunc/media/Fibre_Diffraction_Review_2004_12_24.pdf old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/Fibre_Diffraction_Review_2005_13_19-22.pdf b/src/sas/qtgui/Perspectives/Corfunc/media/Fibre_Diffraction_Review_2005_13_19-22.pdf old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/commutivity.png b/src/sas/qtgui/Perspectives/Corfunc/media/commutivity.png new file mode 100644 index 0000000000..0e3c46bb77 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/commutivity.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/commutivity.svg b/src/sas/qtgui/Perspectives/Corfunc/media/commutivity.svg new file mode 100644 index 0000000000..0bff18d8d0 --- /dev/null +++ b/src/sas/qtgui/Perspectives/Corfunc/media/commutivity.svg @@ -0,0 +1,316 @@ + + + + + + + + + + + + + + + + + + + γ(r)CorrelationFunction + + F(q)Form/StructureFactor + I(q)ScatteringAmplitude + ρ(r)ScatteringLength Density + + + + + + Autocorrelation + Square Magnitude + FourierTransform + FourierTransform + Loss of PhaseInformation + Loss of PhaseInformation + + diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-how-to.rst b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-how-to.rst new file mode 100644 index 0000000000..697fca63bc --- /dev/null +++ b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-how-to.rst @@ -0,0 +1,93 @@ +.. _corfunc-how-to: + +How To Use Corfunc +================== + +Running a Calculation +--------------------- + +Upon sending data for correlation function analysis, it will be plotted (minus +the background value), along with a bar indicating the upper end of the +low-Q range (used for Guinier back-extrapolation) and 2 bars indicating +the range to be used for Porod forward-extrapolation. + +This information is also shown on the orange and green interactive slider on the left. +You can drag bars on this slider (not the plot), or enter values manually. + +.. figure:: tutorial_data_loaded.png + :align: center + +Once the Q ranges have been set, click the "Go" button to run the analysis. +This will run through the process described in the technical documentation using the +default options shown above the button. + +The parameters used along the way can be overriden by changing them in the appropriate text boxes, +and whether or not they are recalculated is controlled by the check boxes. + +Options +------- + +In addition to the checkboxes that control whether parts of the calculation are executed, +there are options for choosing how the lamellar parameters are extracted. +These are intended to give flexibility to users and allow for manual control in certain edge +cases, or where there are small errors in the transformed data. + +Automatic selection is the most robust choice, this will choose the leftmost option +as long as it is feasible. + + +The extra options are as follows: + +1) There is an option to choose how the tangent slope used for calculating lamellar parameters +such as `hard block` are calculated. Usually this is done by finding the inflection point of the +curve. However, in some datasets it is more appropriate to use the point half way between the minimum +and maximum values of :math:`\Gamma_1`; + +2) The second option chooses whether to use the first minimum or subsequent maximum to infer the periodicity. +The standard option is to use the maximum, but in some cases, such as where the period is +long compared to experimental data, +it might be necessary to use twice the minimum as a proxy. + +The automatic selection should be appropriate for general use. + +Output +------ + +When the calculation is complete, the extrapolated curve will be shown on the Q-space plot. + + .. figure:: tutorial_after_go.png + :align: center + +The `Real Space` tab shows plots of :math:`\Gamma_1` and :math:`\Gamma_3` + + .. figure:: tutorial_real_space.png + :align: center + +To check the extrapolation parameters, a diagram shows the geometric construction used to +derive them in the `Extraction Diagram` tab. + + .. figure:: tutorial_extraction.png + :align: center + +Finally, you can see the interface distribution function in the `IDF` tab + + .. figure:: tutorial_idf.png + :align: center + +The export buttons allow you to produce CSV files containing either the extrapolated +Q-space data, or the transformed data. + +The structure of the transformed data file is shown below (note that as this is a 4 column .csv file, +SasView will interpret this as a :math:`I(q)` vs :math:`q` curve if you try to load it from the main +SasView window). + + .. figure:: tutorial_export_data.png + :align: center + +.. note:: If *Export Extrapolated* is selected a dialog box will appear in which the + bounds and binning of the extrapolated data can be selected. This is pre-populated + with the values for the experimental data; i.e. using these values would *not* + actually include any extrapolated data! + +.. figure:: tutorial_extrapolate.png + :align: center diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-technical.rst b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-technical.rst new file mode 100644 index 0000000000..a14143499a --- /dev/null +++ b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-technical.rst @@ -0,0 +1,189 @@ +.. _corfunc-technical: + +Corfunc Technical Documentation +=============================== + +In Brief +-------- + +.. figure:: tutorial_data_loaded.png + :align: center + +The correlation function analysis is performed in **3 steps**. + +First, the scattering curve is **extrapolated** to :math:`Q = 0` (Guinier) and toward +:math:`Q = \infty` (Porod), the details of the extrapolation is controlled by +the parameters `Guinier End`, `Porod Start` and `Porod End`, which +are settable by entering text, or by using the `Adjust` slider. +There is a smooth transition from the data to the extrapolation, start and end refer to +the region over which this occurs (see below). +Parameters for the extrapolation can manually entered in `Extrapolation Parameters` and +SasView can be told whether to recalcuate the parameters using the `Fit Background`, +`Fit Guinier` and `Fit Porod` checkboxes. + +Secondly, the data is **transformed** to obtain the projected correlation functions. + +Finally, the transformed data is **interpreted** in terms of an ideal lamellar morphology + + +Extrapolation +------------- + +Small Q +....... + +The scattering data is extrapolated to :math:`q = 0` by fitting a Guinier function, defined as + +.. math:: + I(q) = e^{A + Bq^2} + +to data up to :math:`q` value specified by `Guinier Start`. + +This a Gaussian centred at :math:`q=0` (we only ever see the positive half). +The natural logarithm of the parameter :math:`A` is a constant of proportionality +equal to the scattering intensity at :math:`q=0`. +The parameter :math:`B` describes the width of the function and is related to the +size of the scattering object. For example, in systems of dispersed spherical +particles it is related to the radius of gyration :math:`R_g` by :math:`B = R_g^2 / 3`. + +*Note:* The Guinier model makes assumptions that do not hold for all systems +and so this approximation might not always be accurate. +If errors from the Guinier model fit occur, they will manifest as a constant offset in the correlation function, +because low :math:`q` values correspond to a long periodicity in :math:`x`. +Empirically, however, inaccuracies in the Guinier region have a very low impact on the +final analysis, and only some of the lamellar parameters will be affected at all. + +Large Q +....... + +The data is extrapolated towards :math:`q = \infty` by fitting a Porod model, to the region +between `Porod Start` and `Porod End`. This model is defined by + +.. math:: + I(q) = K q^{-4} e^{-q^2\sigma^2} + I_{B} + +Where :math:`I_B` is the background intensity, :math:`K` is the Porod constant, and :math:`\sigma` is a +parameter which, in a two phase system, describes the sharpness of the scattering length density +profile at the interface between phases. + +This model comprises three components, a constant background intensity, the standard Porod law, so + +.. math:: + I(q) - I_B \propto q^{-4} + +and a contribution which is attibutable to the sharpness of the boundaries between regions. so + +.. math:: + I(q) - I_B \propto e^{-q^2\sigma^2} + +SasView will use this formula to extrapolate to very large :math:`q` (100 +times the maximum data value). This ensures that the transform used in the +next stage does not contain artefacts (i.e. from treating secular data as periodic) + + +Merging +....... + +In the final step before transformation, the experimental and model data are merged together. +For the Guinier model, this happens on the region between the start of the experimental data and +the value specified by `Guinier End`. +For the Porod model, the merging happens between `Porod Start` and `Porod End`. + ++----------------+-------------------+-------------------+ +| From | To | Data | ++================+===================+===================+ +|| 0 || Start of data || Guinier Model | +|| Start of data || *Guinier End* || Guinier/Data mix | +|| *Guinier End* || *Porod Start* || Data | +|| *Porod Start* || *Porod End* || Data/Porod mix | +|| *Porod End* || 100x end of data || Porod model | ++----------------+-------------------+-------------------+ + +A smooth transition is achieved with sigmoid weighting defined as follows. +We start with two input functions, :math:`f(x)` on the 'left' and :math:`g(x)` on the 'right', and these +are to be smoothed over the range :math:`[a, b]`. +We use :math:`y(x)` to represent the transition over :math:`[a,b]`. :math:`y(x)` is given by the following convex combination + +.. math:: + y(x) = h(x) g(x) + (1-h(x))f(x) + +where :math:`h(x)` is a weighting between the two, with a value of zero at :math:`a` and one at :math:`b`, defined as + +.. math:: + h(x) = \frac{1}{1 + \frac{(x-b)^2}{(x-a)^2}} + + +Transformation +-------------- + +Corfunc uses a discrete cosine transform on the extrapolated data in order to calculate the +1D correlation function as: + +.. math:: + \Gamma _{1}(x) = \frac{1}{Q^{*}} \int_{0}^{\infty }I(q) q^{2} cos(qx) dq + +where Q\ :sup:`*` is the Scattering (also called Porod) Invariant. + +The following algorithm is applied: + +.. math:: + \Gamma(x_k) = 2 \sum_{n=0}^{N-1} x_n \cos{\left[ \frac{\pi}{N} + \left(n + \frac{1}{2} \right) k \right] } \text{ for } k = 0, 1, \ldots, + N-1, N + +The 3D correlation function is calculated as: + +.. math:: + \Gamma _{3}(x) = \frac{1}{Q^{*}} \int_{0}^{\infty}I(q) q^{2} + \frac{sin(qx)}{qx} dq + +.. note:: It is always advisable to inspect Γ\ :sub:`1`\ (x) and Γ\ :sub:`3`\ (x) + for artefacts arising from the extrapolation and transformation processes: + + - do they tend to zero as x tends to :math:`\infty`? + - do they smoothly curve onto the ordinate at x = 0? (if not check the value + of :math:`\sigma` is sensible) + - are there ripples at x values corresponding to 2 :math:`\pi` over the two + q values at which the extrapolated and experimental data are merged? + - are there any artefacts at x values corresponding to 2 :math:`\pi` / q\ :sub:`max` in + the experimental data? + - and lastly, do the significant features/peaks in the correlation functions + actually correspond to anticpated spacings in the sample?!!! + +Finally, the program calculates the interface distribution function (IDF) g\ :sub:`1`\ (x) as +the discrete cosine transform of: + +.. math:: + q^{4} I(q) + +The IDF is proportional to the second derivative of Γ\ :sub:`1`\ (x). + + +Interpretation +-------------- + +Once the correlation functions have been calculated *SasView* will +try and interpret Γ\ :sub:`1`\ (x) in terms of an ideal lamellar morphology +as shown below. + +.. figure:: fig2.png + :align: center + +**It is for the user to decide if this interpretation has any relevance to their system!** + +The structural parameters extracted are: + +* Long Period :math:`= L_p` +* Average Hard Block Thickness :math:`= L_c` +* Average Core Thickness :math:`= D_0` +* Average Interface Thickness :math:`\text{} = D_{tr}` +* Eekhaut Polydispersity :math:`= \Gamma_{\text{min}}/\Gamma_{\text{max}}` +* Stribeck Polydispersity +* Local Crystallinity :math:`= L_c/L_p` + +which lead to: + +* Average Soft Block Thickness :math:`= L_p - L_c = L_a` +* Average Chord Length :math:`= ((1/L_c) + (1/L_a)) :sup:`-1`` +* Average Crystalline Chord Length :math:`= ((1/L_c) + (1/L_a)) :sup:`-1` / \Phi_{\text{c}}` +* Non-Ideality :math:`= (L_p – L_p*) :sup:`2` / L_p :sup:`2`` diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-theory.rst b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-theory.rst new file mode 100644 index 0000000000..8cecb2de94 --- /dev/null +++ b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc-theory.rst @@ -0,0 +1,372 @@ +.. _corfunc-theory: + + + +Correlation Function Theory +=========================== + +Overview +-------- + +In small angle scattering we measure the tendency for probe particles (neutrons, photons, etc) +to transfer various amounts of momentum to a sample. The momentum is generally inferred from the scattering angle +of probe particles, along with other information about the probe particles (e.g. kinetic energy). +Small angle scattering is assumed to be elastic, which allows the momentum transfer to be directly related to a wavelength, and thus +a spatial distance. The correlation function represents the scattering intensity in terms of this spatial distance, +rather than in terms of momentum transfer. + +We can interpret the correlation function in terms of the sample structure by thinking about +pairs of points separated by a given displacement. When, on average over the sample, the pairs of points +have a high scattering length density, then the correlation function has a large value. Similarly, +when the pairs have a low scattering length density, the correlation function is low. +More concretely: the correlation function :math:`\Gamma(\vec{r})` for vector :math:`\vec{r} = (x,y,z)` is proportional to +the pairwise product of scattering length densities for all points separated by the vector :math:`(x,y,z)` +summed over all orientations and locations. + +Another way of thinking about the correlation function is as the scattering length +density but with phase information removed. As scattering experiments contain +no phase information, calculating the correlation function +is as close as one can get to calculating the scattering length density from +scattering data without incorporating additional information. + +The nature of small angle scattering further limits what spatial information +can be recovered. Whilst in its most general form the correlation +function takes a three dimensional vector input, +small angle scattering measurements are limited to one or two dimensions, +which in turn limits the amount of information about the correlation +function that can be obtained. For this reason, in the correlation function +analysis tool we consider various one dimensional projections of the full +correlation function, labelled :math:`\Gamma_1` and :math:`\Gamma_3` . + +The :math:`\Gamma_1` projection looks at changes in a single +direction perpendicular to the beam, with the other directions being averaged. +The direction is typically selected by hand from a 2D measurement prior to analysis. +Theoretically, the correlation function will be fully recoved as long as the system +being looked at is truly one dimensional and properly aligned. +However, one must remember the constraints of a small angle scattering experiment, +we only measure a small range of momentum transfer, and extrapolate the rest, +as such the extrapolation steps must be appropriate for the system. +This is in addition to the usual considerations of resolution and systematic +measurement error. + +The :math:`\Gamma_3` projection is motivated by a system of +monodisperse, randomly oriented particles in dilute suspension, +such that there are no spatial correlations between particles. +It is the kind of system described by the Debye equation. +Just as is the case with :math:`\Gamma_1`, as long as one truly +has this kind of system, and with caveats about extrapolation +and experimental constraints, one should be able to fully recover +the correlation function. + +Lorentz Correction +------------------ + +Lorentz corrections are often used in correlation function analysis. +Corfunc uses a Lorentz correction of + +.. math:: + I(q) = q^2 I_\text{measured}(q) + +In what follows, we assume that appropriate corrections have been made. +:math:`I(q)` here is what would be called :math:`I_1(q)` in :ref:`Stribeck`. + +Formal Description +------------------ + +More formally, the correlation function is a quantity that arises naturally from calculating the square magnitude +of the three dimensional Fourier transform, which is proportional to the scattering amplitude. + +.. math:: + \frac{d\sigma}{d\Omega} \propto F(\vec{q}) F^*(\vec{q}) + +where + +.. math:: + F(\vec{q}) = \int \rho(r) e^{i \vec{r}\cdot\vec{q}} \; dr^3 + +where :math:`dr^3` is the volume element (:math:`dx\;dy\;dz`). + + +.. figure:: commutivity.png + :align: center + + + +A couple of algebraic steps will bring us to the correlation function: first, +as :math:`\rho` is real, and the conjugate of :math:`e^{ix}` is :math:`e^{-ix}` we +know that the conjugate of :math:`F` is given by + +.. math:: + F^*(\vec{q}) = \int \rho(r) e^{-i \vec{r}\cdot\vec{q}} + +meaning that, with some renaming of variables (from :math:`r` to :math:`s` and :math:`t`), we have + +.. math:: + F(\vec{q}) F^*(\vec{q}) = \left(\int \rho(\vec{t}) e^{i \vec{t}\cdot\vec{q}} \; dt^3\right)\left( \int \rho(\vec{s}) e^{-i \vec{s}\cdot\vec{q}} \; ds^3 \right) + +With some rearrangement this becomes + +.. math:: + \int\int \rho(\vec{s}) \rho(\vec{t}) e^{i (t-s)\cdot\vec{q}} \; dr^3 \; ds^3 + + +and now letting :math:`\vec{r} = \vec{t} - \vec{s}` +and applying the Fourier translation theorem, we can rewrite the above as +(note this is not the same :math:`\vec{r}` as before, but a new variable): + +.. math:: + \int\int \rho(\vec{s}) \rho(\vec{s} + \vec{r}) e^{i \vec{r}\cdot\vec{q}} \; ds^3 \; dr^3 + +Some final reordering of the integration gives + +.. math:: + \int \left[ \int \rho(\vec{s}) \rho(\vec{s} + \vec{r}) \; ds^3 \right] \; e^{i \vec{r}\cdot\vec{q}} \; dr^3 + +The quantity in square brackets is what is called the correlation function, :math:`\gamma(\vec{r})`, so: + +.. math:: + \gamma(\vec{r}) = \int \rho(\vec{s}) \rho(\vec{s} + \vec{r}) \; ds^3 + +and it is the quantity that is Fourier transformed (with some appropriate scaling) +to get the magnitude of the scattering. + +Some useful properties of the Correlation Function +.................................................. + +As we have mentioned before, the correlation function contains no phase information, +mathematically this is the same as saying (1) that its Fourier transform is purely real, +or (2) that the correlation function is an even function. The consequence of this is +that we can write the Fourier transform of the correlation function using a cosine instead +of a complex exponential. + +Demonstrating the evenness of the correlation function is easily done by a change of +the variable of integration from :math:`\vec{s}` +to :math:`\vec{u} = \vec{s} + \vec{r}`. + +.. math:: + \gamma(\vec{r}) = \int \rho(\vec{s}) \rho(\vec{s} + \vec{r}) \; ds^3 = \int \rho(\vec{u}-\vec{r}) \rho(\vec{u}) \; du^3 = \gamma(-\vec{r}) + +and from this we can show that its Fourier transform is real by applying the following +to each dimension in turn (shown here in the 1D case for even :math:`f(x)`). + +First, we split the integral into negative and positive :math:`x` parts: + +.. math:: + \int_{-\infty}^\infty f(x) e^{i x \xi} dx = \int_{-\infty}^0 f(x) e^{i x \xi} dx + \int_{0}^\infty f(x) e^{i x \xi} dx + +Let :math:`u = -x` for the negative part, use the fact that :math:`f(-x)=f(x)` and +recalculate the bounds of integration + +.. math:: + = \int_0^\infty f(u) e^{-i u \xi} du + \int_{0}^\inf f(x) e^{i x \xi} dx + +Note that :math:`u` only appears within the integral, so we can rename it to :math:`x` +and recombine it with the positive part. We can also multiply the integral by two and +the integrand by two, giving + +.. math:: + = 2 \int_0^\infty f(x) \frac{e^{i x \xi} + e^{-i x \xi}}{2} dx + +The fractional part of which is the complex definition of cosine. +Applying this definition and using the fact that :math:`f(x)` is even +to restore the original bounds of integration we get + +.. math:: + = \int_{-\infty}^{\infty} f(x) cos(x \xi) dx + +which shows that the Fourier transform is purely real, reflecting the +fact that there is no phase information (which would be encoded in the imaginary part). + + +The :math:`\Gamma_1` Projection +............................... + +Consider the Fourier transform of the three dimensional correlation function, + +.. math:: + \int\int\int \gamma(\vec{r}) e^{i \vec{r} \cdot \vec{q}} \; dx \; dy \; dz + + +Now let :math:`q_z = q_y = 0`. +The motivation for this is (1) that during small angle scattering :math:`q_z` +is small enough to be neglected, and (2) that we are choosing to measure +in one direction of the :math:`q_x q_y` plane. +We assume, without loss of generality, this to be where :math:`q_y=0`. + +This gives us :math:`q \cdot r = x q_x`, and so the transform becomes + +.. math:: + I(q) = \int \gamma(\vec{r}) e^{i x q_x} \; dx \; dy \; dz + +which we can rewrite as + +.. math:: + \int\left( \int\int \gamma(\vec{r}) \; dy\;dz\right) e^{i x q_x} \; dx + +the quantity in the brackets is :math:`\Gamma_1(x)`. That is to say + +.. math:: + \Gamma_1(x) = \int\int \gamma(\vec{r}) \;dy\;dz + +If we now use the fact that :math:`\gamma(\vec{r})` is an even function, +we can use the result above to get + +.. math:: + I(q) = \int \Gamma_1(x) \cos(qx) dx + +The job of Corfunc is now to invert this. The following operation does the job: + +.. math:: + \Gamma_1(x) = \int I(q) \cos(qx) dx + +We can check this by showing that + +.. math:: + f(y) = \int \left( \int f(x) \cos(qx) dx \right) \cos(qy) dq + +Doing this formally requires a fair bit of algebraic legwork, +but there is an informal argument that will get us there. +First note that we can write it as (hand-waving away the convergence issues) + +.. math:: + f(y) = \int f(x) \int cos(qx) cos(qy) dq dx + +Then the equation corresponds to the identity function if the integral + +.. math:: + \int cos(qx) cos(qy) dq + +is the delta function. This is the case, because cosine functions form an orthogonal basis. +When :math:`x=y` the integral is non-zero, being an +integral of the always positive :math:`cos^2(qx)`. +Conversely, when :math:`x \neq y` the integral is zero. + + + + +The :math:`\Gamma_3` Projection +............................... + +The :math:`\Gamma_3` projection is based on spherical symmetry. +It's derivation is essentially that of Debye's formula + +We begin with an expression for the scattered intensity as above + +.. math:: + I(\vec{q}) = \int_{\mathbb{R}^3} \gamma(\vec{r}) e^{i \vec{r} \cdot \vec{q}} dr^3 + +now, we want to average this over all angles, i.e. over all :math:`q`-vectors of a given length, and we do so in a coordinate +system relative to :math:`\vec{r}`. This is an unobvious choice of coordinate system, but it simplifies things greatly, +as in such a coordinate system, the dot product :math:`\vec{r}\cdot\vec{q}` becomes :math:`qr \cos\theta`. + +For our averaging there is a total of :math:`4\pi` steradians in a sphere, giving a leading factor of :math:`1/4\pi`. + +.. math:: + I(\vec{q}) = \frac{1}{4\pi}\int_{\phi=0}{\phi=2\pi}\int_{\theta=0}^{\theta=\pi}\int_{\vec{r}\in\mathbb{R}} \gamma(\vec{r}) e^{i qr \cos\theta} d\vec{r}^3 \sin(\theta) d\theta d\phi + +The integral is constant with with respect to :math:`\phi`, so drops out as a factor of :math:`2\pi`. + +.. math:: + = \frac{1}{2}\int_{\theta=0}^{\theta=\pi}\int_{\vec{r}\in\mathbb{R}^3} \gamma(\vec{r}) e^{i \vec{r} \cdot \vec{q}} d\vec{r}^3 \sin(\theta) d\theta + +and we can adjust the order of integration, noting that because of our choice of coordinate system, :math:`\gamma(\vec{r})` is +independent of :math:`\theta`. + +.. math:: + = \frac{1}{2}\int_{\vec{r}\in\mathbb{R}^3} \gamma(\vec{r}) \int_{\theta=0}^{\theta=\pi} e^{i \vec{r} \cdot \vec{q}} \sin(\theta) d\theta d\vec{r}^3 + +Now, we can consider the inner integral specifically, firstly by doing a substitution of :math:`u = -\cos\theta`. This +means that :math:`du = \sin\theta d\theta`, the interval :math:`\theta\in[0,\pi]` becomes :math:`u\in[1, -1]`. + +.. math:: + \int_{\theta=0}^{\theta=\pi} e^{i \vec{r} \cdot \vec{q}} \sin(\theta) d\theta = \int_{u=-1}^{u=1} e^{i q r u} du + +which is just an exponential and easily integrated + +.. math:: + = \left[ \frac{-i e^{i q r u}}{qr} \right]_{-1}^{1} = \frac{i \left(e^{-i q r} - e^{i q r} \right) }{qr} = 2 \frac{i \sinh(-iqr)}{qr} + +which by the relationship between complex trigonometric and hyperbolic functions becomes + +.. math:: + = 2 \frac{\sin qr}{qr} + +The leading :math:`2` will cancel the leading :math:`1/2` and the value of :math:`I(q)` can be seen to be + +.. math:: + I(q) = \int_{\vec{r}\in\mathbb{R}^3} \gamma(\vec{r}) \frac{\sin qr}{qr} d\vec{r}^3 + +Note that this object is not dependent on the angular components of :math:`\vec{r}`, so the integral +over :math:`\mathbb{R}^3` can be written as + +.. math:: + = \int_0^\infty \int_\Omega\gamma(\vec{r})d\Omega \frac{\sin qr}{qr} dr + +Where :math:`\Omega` is a solid angle element. Letting + +.. math:: + \Gamma_3(r) = \int_\Omega \gamma(\vec{r}) d\Omega + +we have, finally, + +.. math:: + I(q) = \int_0^\infty \Gamma_3(r) \frac{\sin qr}{qr} dr + +In corfunc we don't invert this directly, but do so via :math:`\Gamma_1` + +Relationship between :math:`\Gamma_1` and :math:`\Gamma_3` +.......................................................... + +Internally, Corfunc calculates :math:`\Gamma_3` from :math:`\Gamma_1`. +Let's now look at how we can get one from the other, starting with :math:`\Gamma_3`. + +.. math:: + \Gamma_3 = \int I(q) \frac{\sin(q x)}{q x} dq + +First, multiply by :math:`x` + +.. math:: + x \Gamma_3 = x \int I(q) \frac{\sin(q x)}{q x} dq = \int I(q) \frac{\sin(q x)}{q} dq + +Now take the derivative with respect to :math:`x` + +.. math:: + \frac{d}{dx} x \Gamma_3 = \frac{d}{dx} \int I(q) \frac{\sin(q x)}{q} dq = \int I(q) \cos (q x) dq = \Gamma_1 + +Which, after expressing in terms of :math:`\Gamma_1` gives us the relation we use in corfunc, for +calculating :math:`\Gamma_3` + +.. math:: + \Gamma_3(x) = \int_0^x \frac{\Gamma_1(r)}{r} dr + + + + +References +---------- + +.. [Rutland] + Ruland, W. *Coll. Polym. Sci.* (1977), 255, 417-427 + +.. [Strobl] + Strobl, G. R.; Schneider, M. *J. Polym. Sci.* (1980), 18, 1343-1359 + +.. [Koberstein] + Koberstein, J.; Stein R. *J. Polym. Sci. Phys. Ed.* (1983), 21, 2181-2200 + +.. [Calleja1] + Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 247-251 + +.. [Calleja2] + Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 257-261 + +.. [Calleja3] + Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 260-270 + +.. [Goschel] + Göschel, U.; Urban, G. *Polymer* (1995), 36, 3633-3639 + +.. [Stribeck] + Stribeck, N. *X-Ray Scattering of Soft Matter*, Springer. Berlin (2007), 138-161 + +:ref:`FDR` (PDF format) diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/corfunc_help.rst b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc_help.rst old mode 100755 new mode 100644 index e1f6fc8e44..812d106e5d --- a/src/sas/qtgui/Perspectives/Corfunc/media/corfunc_help.rst +++ b/src/sas/qtgui/Perspectives/Corfunc/media/corfunc_help.rst @@ -1,311 +1,21 @@ -.. corfunc_help.rst +.. _corfunc_help: -.. _Correlation_Function_Analysis: Correlation Function Analysis ============================= -Description ------------ +The Correlation Function Analysis documentation is split into three sections. +One on the general principles of correlation function analysis. +Another containing details on how the analysis is performed in SasView, and +another showing how to use the tool from a users perspective. -This currently performs correlation function analysis on SAXS/SANS data, -but in the the future is also planned to generate model-independent volume -fraction profiles from the SANS from adsorbed polymer/surfactant layers. -The two types of analyses differ in the mathematical transform that is -applied to the data (Fourier vs Hilbert). However, both functions are -returned in *real space*. +.. toctree:: + :maxdepth: 2 -A correlation function may be interpreted in terms of an imaginary rod moving -through the structure of the material. Γ(x) is the probability that a rod of -length x has equal electron/neutron scattering length density at either end. -Hence a frequently occurring spacing within a structure will manifest itself -as a peak in Γ(x). *SasView* will return both the one-dimensional ( Γ\ :sub:`1`\ (x) ) -and three-dimensional ( Γ\ :sub:`3`\ (x) ) correlation functions, the difference -being that the former is only averaged in the plane of the scattering vector. + Theoretical basis of correlation function analysis -A volume fraction profile :math:`\Phi`\ (z) describes how the density of polymer -segments/surfactant molecules varies with distance, z, normal to an (assumed -locally flat) interface. The form of :math:`\Phi`\ (z) can provide information -about the arrangement of polymer/surfactant molecules at the interface. The width -of the profile provides measures of the layer thickness, and the area under -the profile is related to the amount of material that is adsorbed. + Details of how the Corfunc module in SasView works -Both analyses are performed in 3 stages: + How-to/tutorial on using Corfunc -* Extrapolation of the scattering curve to :math:`Q = 0` and toward - :math:`Q = \infty` -* Smoothed merging of the two extrapolations into the original data -* Fourier / Hilbert Transform of the smoothed data to give the correlation - function or volume fraction profile, respectively -* (Optional) Interpretation of Γ\ :sub:`1`\ (x) assuming the sample conforms - to an ideal lamellar morphology -.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ - - -Extrapolation -------------- - -To :math:`Q = 0` -................ - -The data are extrapolated to q = 0 by fitting a Guinier function to the data -points in the low-q range. - -The equation used is: - -.. math:: - I(q) = e^{A + Bq^2} - -Where the parameter :math:`B` is related to the effective radius-of-gyration of -a spherical object having the same small-angle scattering in this region. - -Note that as q tends to zero this function tends to a limiting value and is -therefore less appropriate for use in systems where the form factor does not -do likewise. However, because of the transform, the correlation functions are -most affected by the Guinier back-extrapolation at *large* values of x where -the impact on any extrapolated parameters will be least significant. - -To :math:`Q = \infty` -..................... - -The data are extrapolated towards q = :math:`\infty` by fitting a Porod model to -the data points in the high-q range and then computing the extrapolation to 100 -times the maximum q value in the experimental dataset. This should be more than -sufficient to ensure that on transformation any truncation artefacts introduced -are at such small values of x that they can be safely ignored. - -The equation used is: - -.. math:: - I(q) = K q^{-4}e^{-q^2\sigma^2} + Bg - -Where :math:`Bg` is the background, :math:`K` is the Porod constant, and :math:`\sigma` (which -must be > 0) describes the width of the electron/neutron scattering length density -profile at the interface between the crystalline and amorphous regions as shown below. - -.. figure:: fig1.png - :align: center - - -Smoothing ---------- - -The extrapolated data set consists of the Guinier back-extrapolation from q ~ 0 -up to the lowest q value in the original data, then the original scattering data, -and then the Porod tail-fit beyond this. The joins between the original data and -the Guinier/Porod extrapolations are smoothed using the algorithm below to try -and avoid the formation of truncation ripples in the transformed data: - -Functions :math:`f(x_i)` and :math:`g(x_i)` where :math:`x_i \in \left\{ -{x_1, x_2, ..., x_n} \right\}`, are smoothed over the range :math:`[a, b]` -to produce :math:`y(x_i)`, by the following equations: - -.. math:: - y(x_i) = h_ig(x_i) + (1-h_i)f(x_i) - -where: - -.. math:: - h_i = \frac{1}{1 + \frac{(x_i-b)^2}{(x_i-a)^2}} - - -Transformation --------------- - -Fourier -....... - -If "Fourier" is selected for the transform type, *SasView* will perform a -discrete cosine transform on the extrapolated data in order to calculate the -1D correlation function as: - -.. math:: - \Gamma _{1}(x) = \frac{1}{Q^{*}} \int_{0}^{\infty }I(q) q^{2} cos(qx) dq - -where Q\ :sup:`*` is the Scattering (also called Porod) Invariant. - -The following algorithm is applied: - -.. math:: - \Gamma(x_k) = 2 \sum_{n=0}^{N-1} x_n \cos{\left[ \frac{\pi}{N} - \left(n + \frac{1}{2} \right) k \right] } \text{ for } k = 0, 1, \ldots, - N-1, N - -The 3D correlation function is calculated as: - -.. math:: - \Gamma _{3}(x) = \frac{1}{Q^{*}} \int_{0}^{\infty}I(q) q^{2} - \frac{sin(qx)}{qx} dq - -.. note:: It is always advisable to inspect Γ\ :sub:`1`\ (x) and Γ\ :sub:`3`\ (x) - for artefacts arising from the extrapolation and transformation processes: - - - do they tend to zero as x tends to :math:`\infty`? - - do they smoothly curve onto the ordinate at x = 0? (if not check the value - of :math:`\sigma` is sensible) - - are there ripples at x values corresponding to (2 :math:`pi` over) the two - q values at which the extrapolated and experimental data are merged? - - are there any artefacts at x values corresponding to 2 :math:`pi` / q\ :sub:`max` in - the experimental data? - - and lastly, do the significant features/peaks in the correlation functions - actually correspond to anticpated spacings in the sample?!!! - -Finally, the program calculates the interface distribution function (IDF) g\ :sub:`1`\ (x) as -the discrete cosine transform of: - -.. math:: - -q^{4} I(q) - -The IDF is proportional to the second derivative of Γ\ :sub:`1`\ (x). - -Hilbert -....... - -If "Hilbert" is selected for the transform type, the analysis will perform a -Hilbert transform on the extrapolated data in order to calculate the Volume -Fraction Profile. - -.. note:: The Hilbert transform functionality is not yet implemented in SasView. - - -Interpretation --------------- - -Correlation Function -.................... - -Once the correlation functions have been calculated *SasView* can be asked to -try and interpret Γ\ :sub:`1`\ (x) in terms of an ideal lamellar morphology -as shown below. - -.. figure:: fig2.png - :align: center - -The structural parameters extracted are: - -* Long Period :math:`= L_p` -* Average Hard Block Thickness :math:`= L_c` -* Average Core Thickness :math:`= D_0` -* Average Interface Thickness :math:`\text{} = D_{tr}` -* Polydispersity :math:`= \Gamma_{\text{min}}/\Gamma_{\text{max}}` -* Local Crystallinity :math:`= L_c/L_p` - -Volume Fraction Profile -....................... - -SasView does not provide any automatic interpretation of volume fraction profiles -in the same way that it does for correlation functions. However, a number of -structural parameters are obtainable by other means: - -* Surface Coverage :math:`=\theta` -* Anchor Separation :math:`= D` -* Bound Fraction :math:`=

` -* Second Moment :math:`= \sigma` -* Maximum Extent :math:`= \delta_{\text{h}}` -* Adsorbed Amount :math:`= \Gamma` - -.. figure:: profile1.png - :align: center - -.. figure:: profile2.png - :align: center - -The reader is directed to the references for information on these parameters. - -References ----------- - -Correlation Function -.................... - -Ruland, W. *Coll. Polym. Sci.* (1977), 255, 417-427 - -Strobl, G. R.; Schneider, M. *J. Polym. Sci.* (1980), 18, 1343-1359 - -Koberstein, J.; Stein R. *J. Polym. Sci. Phys. Ed.* (1983), 21, 2181-2200 - -Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 247-251 - -Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 257-261 - -Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 260-270 - -Göschel, U.; Urban, G. *Polymer* (1995), 36, 3633-3639 - -Stribeck, N. *X-Ray Scattering of Soft Matter*, Springer. Berlin (2007), 138-161 - -:ref:`FDR` (PDF format) - -Volume Fraction Profile -....................... - -Washington, C.; King, S. M. *J. Phys. Chem.*, (1996), 100, 7603-7609 - -Cosgrove, T.; King, S. M.; Griffiths, P. C. *Colloid-Polymer Interactions: From Fundamentals to Practice*, Wiley. New York (1999), 193-204 - -King, S. M.; Griffiths, P. C.; Cosgrove, T. *Applications of Neutron Scattering to Soft Condensed Matter*, Gordon & Breach. Amsterdam (2000), 77-105 - -King, S.; Griffiths, P.; Hone, J.; Cosgrove, T. *Macromol. Symp.* (2002), 190, 33-42 - -.. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ - - -Usage ------ -Upon sending data for correlation function analysis, it will be plotted (minus -the background value), along with a bar indicating the *upper end of the -low-Q range* (used for Guinier back-extrapolation), and 2 bars indicating -the range to be used for Porod forward-extrapolation. These bars may be moved by -entering appropriate values in the Q range input boxes or by clicking on them and -dragging them to the desired location.. - -.. figure:: tutorial1.png - :align: center - -Once the Q ranges have been set, click the "Calculate" button in the *Background* section -of the dialog to determine the background level. -Alternatively, enter your own value into the box. If the box turns -yellow this indicates that background subtraction has created some negative intensities. - -Now click the "Extrapolate" button to extrapolate the data. The graph window will update -to show the extrapolated data, and the values of the parameters used for the Guinier and -Porod extrapolations will appear in the "Extrapolation Parameters" section of the Corfunc -GUI. - -.. figure:: tutorial2.png - :align: center - -Now click the "Transform" button to perform the Fourier transform and plot -the results. The lower graph will display the 1D and 3D-averaged correlation functions. -The Interface Distribution Function (or IDF) is also computed, but is not displayed -for clarity. How to access the IDF, and the correlation functions themselves, is -explained shortly. - - .. figure:: tutorial3.png - :align: center - -*If* the sample morphology can be adequately described as an ideal lamellar morphology -the Corfunc GUI can attempt to derive morphological characterization parameters from the -1D correlation function. To do this, click the "Extract Parameters" button. - - .. figure:: tutorial4.png - :align: center - -Finally, it is possible to save the values of the real-space distance axis, the 1D and 3D -correlation functions, and the IDF to a simple ASCII text file by clicking on the "Save" -button. The file is given the unique file descriptor *.crf*. - - .. figure:: tutorial5.png - :align: center - -The structure of the file is shown below. - - .. figure:: tutorial6.png - :align: center - -.. note:: At the time of writing SasView will not load these *.crf* files, but they can - be easily loaded and displayed in most spreadsheet applications. - -.. note:: - This help document was last changed by Steve King, 21May2020 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/fdr-pdfs.rst b/src/sas/qtgui/Perspectives/Corfunc/media/fdr-pdfs.rst old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/fig1.png b/src/sas/qtgui/Perspectives/Corfunc/media/fig1.png old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/fig2.png b/src/sas/qtgui/Perspectives/Corfunc/media/fig2.png old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/profile1.png b/src/sas/qtgui/Perspectives/Corfunc/media/profile1.png old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/profile2.png b/src/sas/qtgui/Perspectives/Corfunc/media/profile2.png old mode 100755 new mode 100644 diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial1.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial1.png deleted file mode 100755 index 17517d6200..0000000000 Binary files a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial1.png and /dev/null differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial2.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial2.png deleted file mode 100755 index 2d948f1aaf..0000000000 Binary files a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial2.png and /dev/null differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial3.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial3.png deleted file mode 100755 index 33b90b8e90..0000000000 Binary files a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial3.png and /dev/null differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial4.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial4.png deleted file mode 100755 index 0b3c779d4b..0000000000 Binary files a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial4.png and /dev/null differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial5.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial5.png deleted file mode 100644 index 2ada9d90c4..0000000000 Binary files a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial5.png and /dev/null differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial6.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial6.png deleted file mode 100644 index f500d24450..0000000000 Binary files a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial6.png and /dev/null differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_after_go.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_after_go.png new file mode 100644 index 0000000000..60177329c2 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_after_go.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_data_loaded.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_data_loaded.png new file mode 100644 index 0000000000..769be0bbe1 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_data_loaded.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_export_data.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_export_data.png new file mode 100644 index 0000000000..d362b40a28 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_export_data.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_extraction.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_extraction.png new file mode 100644 index 0000000000..7270870db9 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_extraction.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_extrapolate.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_extrapolate.png new file mode 100644 index 0000000000..87641c27f7 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_extrapolate.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_idf.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_idf.png new file mode 100644 index 0000000000..7c3c3d829f Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_idf.png differ diff --git a/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_real_space.png b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_real_space.png new file mode 100644 index 0000000000..45cc776441 Binary files /dev/null and b/src/sas/qtgui/Perspectives/Corfunc/media/tutorial_real_space.png differ diff --git a/src/sas/qtgui/Perspectives/Fitting/FittingUtilities.py b/src/sas/qtgui/Perspectives/Fitting/FittingUtilities.py index 2d1cbc79e5..fcee175c81 100644 --- a/src/sas/qtgui/Perspectives/Fitting/FittingUtilities.py +++ b/src/sas/qtgui/Perspectives/Fitting/FittingUtilities.py @@ -550,7 +550,7 @@ def residualsData1D(reference_data, current_data, weights): residuals.ytransform = 'y' if reference_data.isSesans: residuals.xtransform = 'x' - residuals.xaxis('\\rm{z} ', 'A') + residuals.xaxis('\\delta ', 'A') # For latter scale changes else: residuals.xaxis('\\rm{Q} ', 'A^{-1}') @@ -882,19 +882,23 @@ def formatParametersExcel(parameters: list): check = "" for parameter in parameters: names += parameter[0]+tab - # Add the error column if fitted - if parameter[1] == "True" and parameter[3] is not None: - names += parameter[0]+"_err"+tab - - values += parameter[2]+tab - check += parameter[1]+tab - if parameter[1] == "True" and parameter[3] is not None: - values += parameter[3]+tab - # add .npts and .nsigmas when necessary - if parameter[0][-6:] == ".width": - names += parameter[0].replace('.width', '.nsigmas') + tab - names += parameter[0].replace('.width', '.npts') + tab - values += parameter[5] + tab + parameter[4] + tab + if len(parameter) > 3: + # Add the error column if fitted + if parameter[1] == "True" and parameter[3] is not None: + names += parameter[0]+"_err"+tab + + values += parameter[2]+tab + check += str(parameter[1])+tab + if parameter[1] == "True" and parameter[3] is not None: + values += parameter[3]+tab + # add .npts and .nsigmas when necessary + if parameter[0][-6:] == ".width": + names += parameter[0].replace('.width', '.nsigmas') + tab + names += parameter[0].replace('.width', '.npts') + tab + values += parameter[5] + tab + parameter[4] + tab + else: + # Empty statement for debugging purposes + pass output_string = names + crlf + values + crlf + check return output_string @@ -913,46 +917,43 @@ def formatParametersLatex(parameters: list): output_string += r'}\hline' output_string += crlf + names = "" + values = "" + for index, parameter in enumerate(parameters): name = parameter[0] # Parameter name - output_string += name.replace('_', r'\_') # Escape underscores - # Add the error column if fitted - if parameter[1] == "True" and parameter[3] is not None: - output_string += ' & ' - output_string += parameter[0]+r'\_err' - - if index < len(parameters) - 1: - output_string += ' & ' - - # add .npts and .nsigmas when necessary - if parameter[0][-6:] == ".width": - output_string += parameter[0].replace('.width', '.nsigmas') + ' & ' - output_string += parameter[0].replace('.width', '.npts') + names += name.replace('_', r'\_') # Escape underscores + if len(parameter) > 3: + values += f" {parameter[2]}" + # Add the error column if fitted + if parameter[1] == "True" and parameter[3] is not None: + names += f" & {parameter[0]} " + r'\_err' + values += f' & {parameter[3]}' if index < len(parameters) - 1: - output_string += ' & ' + names += ' & ' + values += ' & ' + + # add .npts and .nsigmas when necessary + if parameter[0][-6:] == ".width": + names += parameter[0].replace('.width', '.nsigmas') + ' & ' + names += parameter[0].replace('.width', '.npts') + values += parameter[5] + ' & ' + values += parameter[4] + + if index < len(parameters) - 1: + names += ' & ' + values += ' & ' + elif len(parameter) > 2: + values += f' & {parameter[2]} &' + else: + values += f' & {parameter[1]} &' + output_string += names output_string += r'\\ \hline' output_string += crlf - # Construct row of values and errors - for index, parameter in enumerate(parameters): - output_string += parameter[2] - if parameter[1] == "True" and parameter[3] is not None: - output_string += ' & ' - output_string += parameter[3] - - if index < len(parameters) - 1: - output_string += ' & ' - - # add .npts and .nsigmas when necessary - if parameter[0][-6:] == ".width": - output_string += parameter[5] + ' & ' - output_string += parameter[4] - - if index < len(parameters) - 1: - output_string += ' & ' - + output_string += values output_string += r'\\ \hline' output_string += crlf output_string += r'\end{tabular}' diff --git a/src/sas/qtgui/Perspectives/Fitting/FittingWidget.py b/src/sas/qtgui/Perspectives/Fitting/FittingWidget.py index 9f251b33d5..d0234aca0e 100644 --- a/src/sas/qtgui/Perspectives/Fitting/FittingWidget.py +++ b/src/sas/qtgui/Perspectives/Fitting/FittingWidget.py @@ -1,6 +1,6 @@ import json import os -import sys +import re from collections import defaultdict from typing import Any, Tuple, Optional from pathlib import Path @@ -63,6 +63,12 @@ DEFAULT_POLYDISP_FUNCTION = 'gaussian' +# A list of models that are known to not work with how the GUI handles models from sasmodels +# NOTE: These models are correct when used directly through the sasmodels package, but how qtgui handles them is wrong +SUPPRESSED_MODELS = ['rpa'] +# Layered models that have integer parameters are often treated differently. Maintain a list of these models. +LAYERED_MODELS = ['unified_power_Rg', 'core_multi_shell', 'onion', 'spherical_sld'] + # CRUFT: remove when new release of sasmodels is available # https://github.com/SasView/sasview/pull/181#discussion_r218135162 if not hasattr(SasviewModel, 'get_weights'): @@ -1509,7 +1515,8 @@ def onSelectModel(self): # disable polydispersity if the model does not support it has_poly = self._poly_model.rowCount() != 0 self.chkPolydispersity.setEnabled(has_poly) - self.tabFitting.setTabEnabled(TAB_POLY, has_poly) + if has_poly: + self.togglePoly(self.chkPolydispersity.isChecked()) # set focus so it doesn't move up self.cbModel.setFocus() @@ -1740,7 +1747,7 @@ def onSelectCategory(self): # Populate the models combobox self.cbModel.blockSignals(True) self.cbModel.addItem(MODEL_DEFAULT) - models_to_show = [m[0] for m in model_list if m[0] != 'rpa' and m[1]] + models_to_show = [m[0] for m in model_list if m[0] not in SUPPRESSED_MODELS and m[1]] self.cbModel.addItems(sorted(models_to_show)) self.cbModel.blockSignals(False) @@ -2212,8 +2219,6 @@ def updateModelFromList(self, param_dict): Update the model with new parameters, create the errors column """ assert isinstance(param_dict, dict) - if not dict: - return def updateFittedValues(row): # Utility function for main model update @@ -2238,7 +2243,7 @@ def updatePolyValues(row): param_repr = GuiUtils.formatNumber(param_dict[param_name][0], high=True) self._model_model.item(row, 0).child(0).child(0,1).setText(param_repr) # modify the param error - if self.has_error_column: + if self.has_poly_error_column: error_repr = GuiUtils.formatNumber(param_dict[param_name][1], high=True) self._model_model.item(row, 0).child(0).child(0,2).setText(error_repr) @@ -2318,8 +2323,6 @@ def updatePolyModelFromList(self, param_dict): Update the polydispersity model with new parameters, create the errors column """ assert isinstance(param_dict, dict) - if not dict: - return def updateFittedValues(row_i): # Utility function for main model update @@ -2384,8 +2387,6 @@ def updateMagnetModelFromList(self, param_dict): Update the magnetic model with new parameters, create the errors column """ assert isinstance(param_dict, dict) - if not dict: - return if self._magnet_model.rowCount() == 0: return @@ -2930,7 +2931,8 @@ def onMainParamsChange(self, top, bottom): # don't try to update multiplicity counters if they aren't there. # Note that this will fail for proper bad update where the model # doesn't contain multiplicity parameter - self.kernel_module.setParam(parameter_name, value) + if self.kernel_module.params.get(parameter_name, None): + self.kernel_module.setParam(parameter_name, value) elif model_column == min_column: # min/max to be changed in self.kernel_module.details[parameter_name] = ['Ang', 0.0, inf] self.kernel_module.details[parameter_name][1] = value @@ -3484,12 +3486,12 @@ def setPolyModelParameters(self, i, param): for ishell in range(1, self.current_shell_displayed+1): # Remove [n] and add the shell numeral name = param_name[0:param_name.index('[')] + str(ishell) - self.addNameToPolyModel(i, name) + self.addNameToPolyModel(name) else: # Just create a simple param entry - self.addNameToPolyModel(i, param_name) + self.addNameToPolyModel(param_name) - def addNameToPolyModel(self, i, param_name): + def addNameToPolyModel(self, param_name): """ Creates a checked row in the poly model with param_name """ @@ -3521,9 +3523,9 @@ def addNameToPolyModel(self, i, param_name): func.addItems([str(name_disp) for name_disp in POLYDISPERSITY_MODELS.keys()]) # Set the default index func.setCurrentIndex(func.findText(DEFAULT_POLYDISP_FUNCTION)) - ind = self._poly_model.index(i,self.lstPoly.itemDelegate().poly_function) + ind = self._poly_model.index(all_items-1,self.lstPoly.itemDelegate().poly_function) self.lstPoly.setIndexWidget(ind, func) - func.currentIndexChanged.connect(lambda: self.onPolyComboIndexChange(str(func.currentText()), i)) + func.currentIndexChanged.connect(lambda: self.onPolyComboIndexChange(str(func.currentText()), all_items-1)) def onPolyFilenameChange(self, row_index): """ @@ -3549,7 +3551,7 @@ def onPolyComboIndexChange(self, combo_string, row_index): Modify polydisp. defaults on function choice """ # Get npts/nsigs for current selection - param = self.model_parameters.form_volume_parameters[row_index] + param_name = str(self._poly_model.item(row_index, 0).text()).split()[-1] file_index = self._poly_model.index(row_index, self.lstPoly.itemDelegate().poly_function) combo_box = self.lstPoly.indexWidget(file_index) try: @@ -3562,16 +3564,16 @@ def updateFunctionCaption(row): # Utility function for update of polydispersity function name in the main model if not self.isCheckable(row): return - param_name = self._model_model.item(row, 0).text() - if param_name != param.name: + par_name = self._model_model.item(row, 0).text() + if par_name != param_name: return # Modify the param value self._model_model.blockSignals(True) - if self.has_error_column: - # err column changes the indexing - self._model_model.item(row, 0).child(0).child(0,5).setText(combo_string) - else: - self._model_model.item(row, 0).child(0).child(0,4).setText(combo_string) + n = 5 if self.has_error_column else 4 + # Add an extra safety check to be sure this parameter has the polydisperse table row + poly_row = self._model_model.item(row, 0).child(0) + if poly_row: + poly_row.child(0, n).setText(combo_string) self._model_model.blockSignals(False) if combo_string == 'array': @@ -3584,7 +3586,7 @@ def updateFunctionCaption(row): self.loadPolydispArray(row_index) # Update main model for display self.iterateOverModel(updateFunctionCaption) - self.kernel_module.set_dispersion(param.name, self.disp_model) + self.kernel_module.set_dispersion(param_name, self.disp_model) # uncheck the parameter self._poly_model.item(row_index, 0).setCheckState(QtCore.Qt.Unchecked) # disable the row @@ -3599,7 +3601,7 @@ def updateFunctionCaption(row): # Pass for cancel/bad read pass else: - self.kernel_module.set_dispersion(param.name, self.disp_model) + self.kernel_module.set_dispersion(param_name, self.disp_model) # Enable the row in case it was disabled by Array self._poly_model.blockSignals(True) @@ -3763,10 +3765,17 @@ def addExtraShells(self): # set the cell to be non-editable item4.setFlags(item4.flags() ^ QtCore.Qt.ItemIsEditable) - # cell 4: SLD button + # cell 5: SLD button item5 = QtGui.QStandardItem() - button = QtWidgets.QPushButton() - button.setText("Show SLD Profile") + button = None + for p in self.kernel_module.params.keys(): + if re.search(r'^[\w]{0,3}sld.*[1-9]$', p): + # Only display the SLD Profile button for models with SLD parameters + button = QtWidgets.QPushButton() + button.setText("Show SLD Profile") + # Respond to button press + button.clicked.connect(self.onShowSLDProfile) + break self._model_model.appendRow([item1, item2, item3, item4, item5]) @@ -3818,8 +3827,6 @@ def addExtraShells(self): ## Respond to index change #func.currentTextChanged.connect(self.modifyShellsInList) - # Respond to button press - button.clicked.connect(self.onShowSLDProfile) # Available range of shells displayed in the combobox func.addItems([str(i) for i in range(shell_min, shell_max+1)]) @@ -3845,6 +3852,8 @@ def modifyShellsInList(self, text): index = 0 logger.error("Multiplicity incorrect! Setting to 0") self.kernel_module.multiplicity = index + # Copy existing param values before removing rows to retain param values when changing n-shells + self.clipboard_copy() if remove_rows > 1: self._model_model.removeRows(first_row, remove_rows) @@ -3872,6 +3881,8 @@ def modifyShellsInList(self, text): if self.canHaveMagnetism(): self.setMagneticModel() + self.clipboard_paste() + def onShowSLDProfile(self): """ Show a quick plot of SLD profile @@ -4339,32 +4350,18 @@ def gatherParams(row): Create list of main parameters based on _model_model """ param_name = str(self._model_model.item(row, 0).text()) - current_list = self.tabToList[self.tabFitting.currentIndex()] model = self._model_model if model.item(row, 0) is None: return # Assure this is a parameter - must contain a checkbox if not model.item(row, 0).isCheckable(): - # maybe it is a combobox item (multiplicity) - try: - index = model.index(row, 1) - widget = current_list.indexWidget(index) - if widget is None: - return - if isinstance(widget, QtWidgets.QComboBox): - # find the index of the combobox - current_index = widget.currentIndex() - param_list.append([param_name, 'None', str(current_index)]) - except Exception as ex: - pass - return - - param_checked = str(model.item(row, 0).checkState() == QtCore.Qt.Checked) + param_checked = None + else: + param_checked = str(model.item(row, 0).checkState() == QtCore.Qt.Checked) # Value of the parameter. In some cases this is the text of the combobox choice. param_value = str(model.item(row, 1).text()) param_error = None - param_min = None - param_max = None + _, param_min, param_max = self.kernel_module.details.get(param_name, ('', None, None)) column_offset = 0 if self.has_error_column: column_offset = 1 @@ -4372,7 +4369,7 @@ def gatherParams(row): try: param_min = str(model.item(row, 2+column_offset).text()) param_max = str(model.item(row, 3+column_offset).text()) - except: + except Exception: pass # Do we have any constraints on this parameter? constraint = self.getConstraintForRow(row, model_key="standard") @@ -4485,10 +4482,9 @@ def updatePageWithParameters(self, line_dict, warn_user=True): self.chk2DView.setChecked(line_dict['2D_params'][0]=='True') # Create the context dictionary for parameters + # Exclude multiplicity and number of shells params from context + context = {k: v for (k, v) in line_dict.items() if len(v) > 3 and k != model} context['model_name'] = model - for key, value in line_dict.items(): - if len(value) > 2: - context[key] = value if warn_user and str(self.cbModel.currentText()) != str(context['model_name']): msg = QtWidgets.QMessageBox() @@ -4555,29 +4551,14 @@ def updateFullModel(self, param_dict): Update the model with new parameters """ assert isinstance(param_dict, dict) - if not dict: - return def updateFittedValues(row): # Utility function for main model update # internal so can use closure for param_dict param_name = str(self._model_model.item(row, 0).text()) - if param_name not in list(param_dict.keys()): + if param_name not in list(param_dict.keys()) or row == self._n_shells_row: + # Skip magnetic, polydisperse (.pd), and shell parameters - they are handled elsewhere return - # Special case of combo box in the cell (multiplicity) - param_line = param_dict[param_name] - if len(param_line) == 1: - # modify the shells value - try: - combo_index = int(param_line[0]) - except ValueError: - # quietly pass - return - index = self._model_model.index(row, 1) - widget = self.lstParams.indexWidget(index) - if widget is not None and isinstance(widget, QtWidgets.QComboBox): - #widget.setCurrentIndex(combo_index) - return # checkbox state param_checked = QtCore.Qt.Checked if param_dict[param_name][0] == "True" else QtCore.Qt.Unchecked self._model_model.item(row, 0).setCheckState(param_checked) @@ -4619,8 +4600,6 @@ def updateFullPolyModel(self, param_dict): Update the polydispersity model with new parameters, create the errors column """ assert isinstance(param_dict, dict) - if not dict: - return def updateFittedValues(row): # Utility function for main model update @@ -4667,8 +4646,6 @@ def updateFullMagnetModel(self, param_dict): Update the magnetism model with new parameters, create the errors column """ assert isinstance(param_dict, dict) - if not dict: - return def updateFittedValues(row): # Utility function for main model update diff --git a/src/sas/qtgui/Perspectives/Fitting/GPUOptions.py b/src/sas/qtgui/Perspectives/Fitting/GPUOptions.py index f46da0d427..40355a2813 100644 --- a/src/sas/qtgui/Perspectives/Fitting/GPUOptions.py +++ b/src/sas/qtgui/Perspectives/Fitting/GPUOptions.py @@ -54,7 +54,6 @@ def __init__(self): self.setupUi(self) self.radio_buttons = [] - self.add_options() self.progressBar.setVisible(False) self.progressBar.setFormat(" Test %v / %m") @@ -88,6 +87,10 @@ def add_options(self): self.cl_options = {} + # Create a button group for the radio buttons + self.radio_group = QtWidgets.QButtonGroup() + + # Create a radio button for each openCL option and add to layout for title, descr in cl_tuple: # Create an item for each openCL option @@ -95,7 +98,7 @@ def add_options(self): radio_button.setObjectName(_fromUtf8(descr)) radio_button.setText(_translate("GPUOptions", descr, None)) self.optionsLayout.addWidget(radio_button) - + self.radio_group.addButton(radio_button) if title.lower() == config.SAS_OPENCL.lower(): radio_button.setChecked(True) diff --git a/src/sas/qtgui/Perspectives/Fitting/media/fitting_help.rst b/src/sas/qtgui/Perspectives/Fitting/media/fitting_help.rst index 11b111972e..0fd73a3bcb 100755 --- a/src/sas/qtgui/Perspectives/Fitting/media/fitting_help.rst +++ b/src/sas/qtgui/Perspectives/Fitting/media/fitting_help.rst @@ -288,30 +288,41 @@ displays the *Easy Add/Multiply Editor* dialog. .. image:: sum_model.png -This option creates a custom Plugin Model of the form:: +This editor allows the creation of combined custom Plugin Models. +Give the new model a name (which will appear in the list of plugin models on the *FitPage*) +and brief description (to appear under the *Details* button on the *FitPage*). The model name must not contain +spaces (use underscores to separate words if necessary) and if it is longer +than ~25 characters the name will not display in full in the list of models. +Now select two models, as model_1 (or p1) and model_2 (or p2), and the +required operator, '+', '*', or '@' between them. Finally, click the *Apply* button +to generate and test the model. + +The `+` operator sums the individual I(Q) calculations and introduces a third scale factor:: Plugin Model = scale_factor * {(scale_1 * model_1) +/- (scale_2 * model_2)} + background -or:: +the `*` operator multiplies the individual I(Q) calculations:: Plugin Model = scale_factor * (model1 * model2) + background -In the *Easy Add/Multiply Editor* give the new model a name (which will appear -in the list of plugin models on the *FitPage*) and brief description (to appear -under the *Details* button on the *FitPage*). The model name must not contain -spaces (use underscores to separate words if necessary) and if it is longer -than ~25 characters the name will not display in full in the list of models. -Now select two built-in models, as model_1 (or p1) and model_2 (or p2), and the -required operator, '+' or '*' between them. Finally, click the *Apply* button -to generate and test the model, and then click *Close*. +and the `@` operator treats the combination as a form factor [F(Q)] for model_1 and a structure factor [S(Q)] for +model_2. The scale and background for F(Q) and S(Q) are set to 1 and 0 respectively and the combined model should +support the beta approximation:: + + Plugin Model = scale_factor * vol_fraction * * S(Q) + background :: No beta + Plugin Model = scale_factor * (vol_fraction / form_volume) * ( + ^2 * (S(Q) - 1)) + background :: beta + +**All Versions** Changes made to a plugin model are not applied to models actively in use on fit pages. +To apply plugin model changes, re-select the model from the drop-down menu on the FitPage. -Any changes to a plugin model generated in this way only become effective -*after* it is re-selected from the plugin models drop-down menu on the FitPage. +**In SasView 6.x**, multiplicity models cannot be combined. If a model with any layer or conditional parameter is +selected, similar models are removed from the other combo box. -**In SasView 4.x**, if the model is not listed you can try and force a +**In SasView 4.x**, if the model is not listed on a fit page you can try and force a recompilation of the plugins by selecting *Fitting* > *Plugin Model Operations* -> *Load Plugin Models*. **In SasView 5.x**, you may need to restart the -program. +> *Load Plugin Models*. **In SasView 5.0.2 and earlier**, you may need to restart the +program. **In SasView 5.0.3 and later**, the new model should appear in the list as soon as +the model is saved. .. warning:: @@ -434,7 +445,7 @@ section, change it to:: from sasmodels.core import load_model_info from sasmodels.sasview_model import make_model_from_info - model_info = load_model_info('power_law + fractal + gaussian_peak + gaussian_peak') + model_info = load_model_info('power_law+fractal+gaussian_peak+gaussian_peak') model_info.name = 'MyBigPluginModel' model_info.description = 'For fitting pores in crystalline framework' Model = make_model_from_info(model_info) @@ -1133,7 +1144,7 @@ using an on-the-fly :ref:`SESANS` from *Q*-space to real-space. To use this functionality it is important that the SESANS data file has the extension .ses to distinguish it from *Q*-space data. The SESANS user community is gradually refining the structure and content of its data files. -Some current examples can be found in the \\test\\sesans_data folder within +Some current examples can be found in the \\example_data\\sesans_data folder within the SasView installation folder. For more information about the contents of .ses files, see :ref:`Formats`. @@ -1143,16 +1154,16 @@ Load the .ses file and Send to Fitting as normal. The first true indication that the data are not SANS data comes when the data are plotted. Instead of *Intensity* vs *Q*, the data are displayed -as a normalised depolarisation (*P*) vs spin-echo length (*z*). +as a normalised depolarisation (*P*) vs spin-echo length (:math:`{\delta}`). .. image:: fitting_sesans_2.png Since SESANS data normally represent much longer length scales than SANS data, it will likely be necessary to significantly increase key size parameters in a model before attempting any fitting. In the screenshot -above, the radius of the sphere has been increased from its default +above for example, the radius of the sphere could be increased from its default value of 50 |Ang| to 5000 |Ang| in order to get the transform to show -something sensible. +something more sensible. The model parameters can then be optimised by checking them as required and clicking the Fit button as is normal. @@ -1168,4 +1179,4 @@ command line interpreter, see :ref:`sesans_fitting`. .. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ -.. note:: This help document was last changed by Steve King, 26Oct2022 +.. note:: This help document was last changed by Caitlyn Wolf, 20March2024 diff --git a/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_1.png b/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_1.png index 91225f8350..d5b7978d95 100644 Binary files a/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_1.png and b/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_1.png differ diff --git a/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_2.png b/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_2.png index 81ddba6a2f..d88ab02501 100644 Binary files a/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_2.png and b/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_2.png differ diff --git a/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_3.png b/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_3.png index 0ebf3d9df4..52ae4aa4cd 100644 Binary files a/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_3.png and b/src/sas/qtgui/Perspectives/Fitting/media/fitting_sesans_3.png differ diff --git a/src/sas/qtgui/Perspectives/Fitting/media/sum_model.png b/src/sas/qtgui/Perspectives/Fitting/media/sum_model.png index c4e4e10e89..3817dacca8 100755 Binary files a/src/sas/qtgui/Perspectives/Fitting/media/sum_model.png and b/src/sas/qtgui/Perspectives/Fitting/media/sum_model.png differ diff --git a/src/sas/qtgui/Plotting/Plotter2D.py b/src/sas/qtgui/Plotting/Plotter2D.py index 818fa1d732..c3f7af0f14 100644 --- a/src/sas/qtgui/Plotting/Plotter2D.py +++ b/src/sas/qtgui/Plotting/Plotter2D.py @@ -136,6 +136,7 @@ def plot(self, data=None, marker=None, show_colorbar=True, update=False): update=update) self.updateCircularAverage() + self.updateSlicer() def calculateDepth(self): """ @@ -338,8 +339,7 @@ def circularAverage(self): else: new_plot.yaxis("\\rm{Intensity} ", "cm^{-1}") - new_plot.group_id = "2daverage" + self.data0.name - new_plot.id = "Circ avg " + self.data0.name + new_plot.id = "2daverage" + self.data0.name new_plot.is_data = True return new_plot @@ -375,8 +375,8 @@ def updateCircularAverage(self): # See if current item plots contain 2D average plot has_plot = False for plot in plots: - if plot.group_id is None: continue - if ca_caption in plot.group_id: has_plot = True + if plot.id is None: continue + if ca_caption in plot.id: has_plot = True # return prematurely if no circular average plot found if not has_plot: return @@ -388,6 +388,32 @@ def updateCircularAverage(self): # Show the new plot, if already visible self.manager.communicator.plotUpdateSignal.emit([new_plot]) + def updateSlicer(self): + """ + Update slicer plot on Data2D change + """ + if not hasattr(self, '_item'): return + item = self._item + if self._item.parent() is not None: + item = self._item.parent() + + # Get all plots for current item + plots = GuiUtils.plotsFromModel("", item) + if plots is None: return + slicer_caption = 'Slicer' + self.data0.name + # See if current item plots contain slicer plot + has_plot = False + for plot in plots: + if not hasattr(plot, 'type_id') or plot.type_id is None: continue + if slicer_caption in plot.type_id: has_plot = True + # return prematurely if no slicer plot found + if not has_plot: return + + # Now that we've identified the right plot, update the 2D data the slicer uses + self.slicer.data = self.data0 + # Replot now that the 2D data is updated + self.slicer._post_data() + def setSlicer(self, slicer, reset=True): """ Clear the previous slicer and create a new one. @@ -396,6 +422,65 @@ def setSlicer(self, slicer, reset=True): # Clear current slicer if self.slicer is not None: self.slicer.clear() + + # Clear the old slicer plots so they don't reappear later + if hasattr(self, '_item'): + item = self._item + if self._item.parent() is not None: + item = self._item.parent() + + # Go through all items and see if they are a plot. The checks done here are not as thorough + # as GuiUtils.deleteRedundantPlots (which this takes a lot from). Will this cause problems? + # Primary concern is the check (plot_data.plot_role == DataRole.ROLE_DELETABLE) as I don't + # know what it does. The other checks seem to be related to keeping the new plots for that function + # TODO: generalize this and put it in GuiUtils so that we can use it elsewhere + tempPlotsToRemove = [] + slicer_type_id = 'Slicer' + self.data0.name + for itemIndex in range(item.rowCount()): + # GuiUtils.plotsFromModel tests if the data is of type Data1D or Data2D to determine + # if it is a plot, so let's try that + if isinstance(item.child(itemIndex).data(), (Data1D, Data2D)): + # First take care of this item, then we'll take care of its children + if hasattr(item.child(itemIndex).data(), 'type_id'): + if slicer_type_id in item.child(itemIndex).data().type_id: + # At the time of writing, this should never be the case, but at some point the slicers may + # have relevant children (e.g. plots). We don't want to delete these slicers. + tempHasImportantChildren = False + for tempChildCheck in range(item.child(itemIndex).rowCount()): + # The data explorer uses the "text" attribute to set the name. If this has text='' then + # it can be deleted. + if item.child(itemIndex).child(tempChildCheck).text(): + tempHasImportantChildren = True + if not tempHasImportantChildren: + # Store this plot to be removed later. Removing now + # will cause the next plot to be skipped + tempPlotsToRemove.append(item.child(itemIndex)) + # It looks like the slicers are children of items that do not have data of instance Data1D or Data2D. + # Now do the children (1 level deep as is done in GuiUtils.plotsFromModel). Note that the slicers always + # seem to be the first entry (index2 == 0) + for itemIndex2 in range(item.child(itemIndex).rowCount()): + # Repeat what we did above (these if statements could probably be combined + # into one, but I'm not confident enough with how these work to say it wouldn't + # have issues if combined) + if isinstance(item.child(itemIndex).child(itemIndex2).data(), (Data1D, Data2D)): + if hasattr(item.child(itemIndex).child(itemIndex2).data(), 'type_id'): + if slicer_type_id in item.child(itemIndex).child(itemIndex2).data().type_id: + # Check for children we might want to keep (see the above loop) + tempHasImportantChildren = False + for tempChildCheck in range(item.child(itemIndex).child(itemIndex2).rowCount()): + # The data explorer uses the "text" attribute to set the name. If this has text='' + # then it can be deleted. + if item.child(itemIndex).child(itemIndex2).child(tempChildCheck).text(): + tempHasImportantChildren = True + if not tempHasImportantChildren: + # Remove the parent since each slicer seems to generate a new entry in item + tempPlotsToRemove.append(item.child(itemIndex)) + # Remove all the parent plots with matching criteria + for plot in tempPlotsToRemove: + item.removeRow(plot.row()) + # Delete the temporary list of plots to remove + del tempPlotsToRemove + # Create a new slicer self.slicer_z += 1 self.slicer = slicer(self, self.ax, item=self._item, zorder=self.slicer_z) diff --git a/src/sas/qtgui/Plotting/PlotterBase.py b/src/sas/qtgui/Plotting/PlotterBase.py index 8b43b8773e..ca118603b7 100644 --- a/src/sas/qtgui/Plotting/PlotterBase.py +++ b/src/sas/qtgui/Plotting/PlotterBase.py @@ -22,6 +22,8 @@ import sas.qtgui.Utilities.GuiUtils as GuiUtils import sas.qtgui.Plotting.PlotHelper as PlotHelper +from sas import config + class PlotterBase(QtWidgets.QWidget): #TODO: Describe what this class is @@ -123,8 +125,10 @@ def __init__(self, parent=None, manager=None, quickplot=False): layout.addWidget(self.toolbar) if not quickplot: # Add the toolbar - # self.toolbar.show() - self.toolbar.hide() # hide for the time being + if config.USE_MATPLOTLIB_TOOLBAR: + self.toolbar.show() + else: + self.toolbar.hide() # hide for the time being # Notify PlotHelper about the new plot self.upatePlotHelper() else: diff --git a/src/sas/qtgui/Plotting/Slicers/AnnulusSlicer.py b/src/sas/qtgui/Plotting/Slicers/AnnulusSlicer.py index 2c7e07c077..6e2c1f07b0 100644 --- a/src/sas/qtgui/Plotting/Slicers/AnnulusSlicer.py +++ b/src/sas/qtgui/Plotting/Slicers/AnnulusSlicer.py @@ -138,8 +138,8 @@ def _post_data(self, nbins=None): new_plot.ytransform = 'y' new_plot.yaxis("\\rm{Residuals} ", "/") - new_plot.group_id = "AnnulusPhi" + self.data.name new_plot.id = "AnnulusPhi" + self.data.name + new_plot.type_id = "Slicer" + self.data.name # Used to remove plots after changing slicer so they don't keep showing up after closed new_plot.is_data = True new_plot.xtransform = "x" new_plot.ytransform = "y" diff --git a/src/sas/qtgui/Plotting/Slicers/BaseInteractor.py b/src/sas/qtgui/Plotting/Slicers/BaseInteractor.py index 5d23996837..20f9279e67 100755 --- a/src/sas/qtgui/Plotting/Slicers/BaseInteractor.py +++ b/src/sas/qtgui/Plotting/Slicers/BaseInteractor.py @@ -1,3 +1,5 @@ +import logging + interface_color = 'black' disable_color = 'gray' active_color = 'red' @@ -138,8 +140,6 @@ def onDrag(self, ev): if inside: self.clickx, self.clicky = ev.xdata, ev.ydata self.move(ev.xdata, ev.ydata, ev) - else: - self.restore(ev) return True def onKey(self, ev): diff --git a/src/sas/qtgui/Plotting/Slicers/BoxSlicer.py b/src/sas/qtgui/Plotting/Slicers/BoxSlicer.py index 2c9047a687..c047765561 100644 --- a/src/sas/qtgui/Plotting/Slicers/BoxSlicer.py +++ b/src/sas/qtgui/Plotting/Slicers/BoxSlicer.py @@ -4,6 +4,7 @@ from sas.qtgui.Plotting.PlotterData import Data1D import sas.qtgui.Utilities.GuiUtils as GuiUtils from sas.qtgui.Plotting.SlicerModel import SlicerModel +import logging class BoxInteractor(BaseInteractor, SlicerModel): @@ -13,14 +14,14 @@ class BoxInteractor(BaseInteractor, SlicerModel): by manipulations.py This class uses two other classes, HorizontalLines and VerticalLines, - to define the rectangle area: -x, x ,y, -y. It is subclassed by + to define the rectangle area: x1, x2 ,y1, y2. It is subclassed by BoxInteractorX and BoxInteracgtorY which define the direction of the - average. BoxInteractorX averages all the points from -y to +y as a + average. BoxInteractorX averages all the points from y1 to y2 as a function of Q_x and BoxInteractorY averages all the points from - -x to +x as a function of Q_y + x1 to x2 as a function of Q_y """ - def __init__(self, base, axes, item=None, color='black', zorder=3): + def __init__(self, base, axes, item=None, color='black', zorder=3, direction=None): BaseInteractor.__init__(self, base, axes, color=color) SlicerModel.__init__(self) # Class initialization @@ -30,43 +31,69 @@ def __init__(self, base, axes, item=None, color='black', zorder=3): # connecting artist self.connect = self.base.connect # which direction is the preferred interaction direction - self.direction = None + self.direction = direction # determine x y values - self.x = 0.5 * min(numpy.fabs(self.data.xmax), - numpy.fabs(self.data.xmin)) - self.y = 0.5 * min(numpy.fabs(self.data.xmax), - numpy.fabs(self.data.xmin)) - # when reach qmax reset the graph - self.qmax = max(self.data.xmax, self.data.xmin, - self.data.ymax, self.data.ymin) + if self.direction == "Y": + self.half_width = 0.1 * (self.data.xmax - self.data.xmin) / 2 + self.half_height = 1.0 * (self.data.ymax - self.data.ymin) / 2 + elif self.direction == "X": + self.half_width = 1.0 * (self.data.xmax - self.data.xmin) / 2 + self.half_height = 0.1 * (self.data.ymax - self.data.ymin) / 2 + else: + msg = "post data:no Box Average direction was supplied" + raise ValueError(msg) + + # center of the box + # puts the center of box at the middle of the data q-range + self.center_x = (self.data.xmin + self.data.xmax) /2 + self.center_y = (self.data.ymin + self.data.ymax) /2 + # Number of points on the plot self.nbins = 100 # If True, I(|Q|) will be return, otherwise, # negative q-values are allowed + # Default to true on initialize self.fold = True # reference of the current Slab averaging self.averager = None - # Create vertical and horizaontal lines for the rectangle - self.vertical_lines = VerticalLines(self, - self.axes, - color='blue', - zorder=zorder, - y=self.y, - x=self.x) - self.vertical_lines.qmax = self.qmax - - self.horizontal_lines = HorizontalLines(self, - self.axes, - color='green', - zorder=zorder, - x=self.x, - y=self.y) - self.horizontal_lines.qmax = self.qmax - # draw the rectangle and plost the data 1D resulting - # of averaging data2D - self.update() - self._post_data() - self.draw() + # Flag to determine if the current figure has moved + # set to False == no motion , set to True== motion + # NOTE: This is not currently ever used. All moves happen in the + # individual interactors not the whole slicker. Thus the move(ev) + # currently does a pass. Default to False at initialize anyway + # (nothing has moved yet) for possible future implementation. + self.has_move = False + # Create vertical and horizontal lines for the rectangle + self.horizontal_lines = HorizontalDoubleLine(self, + self.axes, + color='blue', + zorder=zorder, + half_height=self.half_height, + half_width=self.half_width, + center_x=self.center_x, + center_y=self.center_y) + + self.vertical_lines = VerticalDoubleLine(self, + self.axes, + color='black', + zorder=zorder, + half_height=self.half_height, + half_width=self.half_width, + center_x=self.center_x, + center_y=self.center_y) + + # PointInteractor determines the center of the box + self.center = PointInteractor(self, + self.axes, color='grey', + zorder=zorder, + center_x=self.center_x, + center_y=self.center_y) + + # draw the rectangle and plot the data 1D resulting + # from averaging of the data2D + self.update_and_post() + # Set up the default slicer parameters for the parameter editor + # window (in SlicerModel.py) self.setModelFromParams() def update_and_post(self): @@ -96,20 +123,34 @@ def clear(self): self.horizontal_lines.clear() self.vertical_lines.clear() self.base.connect.clearall() + self.center.clear() + def update(self): """ Respond to changes in the model by recalculating the profiles and resetting the widgets. """ - # #Update the slicer if an horizontal line is dragged + # check if the center point has moved and update the figure accordingly + if self.center.has_move: + self.center.update() + self.horizontal_lines.update(center=self.center) + self.vertical_lines.update(center=self.center) + + # check if the horizontal lines have moved and + # update the figure accordingly if self.horizontal_lines.has_move: self.horizontal_lines.update() - self.vertical_lines.update(y=self.horizontal_lines.y) - # #Update the slicer if a vertical line is dragged + self.vertical_lines.update(y1=self.horizontal_lines.y1, + y2=self.horizontal_lines.y2, + half_height=self.horizontal_lines.half_height) + # check if the vertical lines have moved and + # update the figure accordingly if self.vertical_lines.has_move: self.vertical_lines.update() - self.horizontal_lines.update(x=self.vertical_lines.x) + self.horizontal_lines.update(x1=self.vertical_lines.x1, + x2=self.vertical_lines.x2, + half_width=self.vertical_lines.half_width) def save(self, ev): """ @@ -118,6 +159,7 @@ def save(self, ev): """ self.vertical_lines.save(ev) self.horizontal_lines.save(ev) + self.center.save(ev) def _post_data(self, new_slab=None, nbins=None, direction=None): """ @@ -131,10 +173,10 @@ def _post_data(self, new_slab=None, nbins=None, direction=None): if self.direction is None: self.direction = direction - x_min = -1 * numpy.fabs(self.vertical_lines.x) - x_max = numpy.fabs(self.vertical_lines.x) - y_min = -1 * numpy.fabs(self.horizontal_lines.y) - y_max = numpy.fabs(self.horizontal_lines.y) + x_min = self.vertical_lines.x2 + x_max = self.vertical_lines.x1 + y_min = self.horizontal_lines.y2 + y_max = self.horizontal_lines.y1 if nbins is not None: self.nbins = nbins @@ -143,27 +185,64 @@ def _post_data(self, new_slab=None, nbins=None, direction=None): msg = "post data:cannot average , averager is empty" raise ValueError(msg) self.averager = new_slab + # Calculate the bin width from number of points. The only tricky part + # is when the box stradles 0 but 0 is not the center. + # + # todo: This should probably NOT be calculated here. Instead it should + # be calculated as part of manipulations.py which already does + # almost the same math to calculate the bins anyway. See for + # example under "Build array of Q intervals" in the _avg method + # of the _Slab class. Moreover, scripts would more likely prefer + # to pass number of points than bin width anyway. This will + # however be an API change! + # Added by PDB -- 3/31/2024 if self.direction == "X": - if self.fold: + if self.fold and (x_max * x_min <= 0): x_low = 0 + x_high = max(abs(x_min),abs(x_max)) else: - x_low = numpy.fabs(x_min) - bin_width = (x_max + x_low) / self.nbins + x_low = x_min + x_high = x_max + bin_width = (x_high - x_low) / self.nbins elif self.direction == "Y": - if self.fold: + if self.fold and (y_max * y_min >= 0): y_low = 0 + y_high = max(abs(y_min),abs(y_max)) else: - y_low = numpy.fabs(y_min) - bin_width = (y_max + y_low) / self.nbins + y_low = y_min + y_high = y_max + bin_width = (y_high - y_low) / self.nbins else: msg = "post data:no Box Average direction was supplied" raise ValueError(msg) - # # Average data2D given Qx or Qy + + # Average data2D given Qx or Qy box = self.averager(x_min=x_min, x_max=x_max, y_min=y_min, y_max=y_max, bin_width=bin_width) box.fold = self.fold - boxavg = box(self.data) - # 3 Create Data1D to plot + # Check for data inside ROI. A bit of a kludge but faster than + # checking twice: once to check and once to do the calculation + # Adding a function to manipulations.py that returns the maksed data + # set as an object which can then be checked for not being empty before + # being passed back to the calculation in manipulations.py? + # + # Note that it no simple way to ensure that data is in the ROI without + # checking (unless one can guarantee a perfect grid in x,y). + try: + boxavg = box(self.data) + except ValueError as ve: + logging.warning(str(ve)) + self.restore(ev=None) + self.update() + self.draw() + self.setModelFromParams() + return + + # Now that we know the move valid, update the half_width and half_height + self.half_width = numpy.fabs(x_max - x_min)/2 + self.half_height = numpy.fabs(y_max - y_min)/2 + + # Create Data1D to plot if hasattr(boxavg, "dxl"): dxl = boxavg.dxl else: @@ -176,14 +255,18 @@ def _post_data(self, new_slab=None, nbins=None, direction=None): new_plot.dxl = dxl new_plot.dxw = dxw new_plot.name = str(self.averager.__name__) + \ - "(" + self.data.name + ")" + "(" + self.data.name + ")" new_plot.title = str(self.averager.__name__) + \ - "(" + self.data.name + ")" + "(" + self.data.name + ")" new_plot.source = self.data.source new_plot.interactive = True new_plot.detector = self.data.detector - # If the data file does not tell us what the axes are, just assume... - new_plot.xaxis("\\rm{Q}", "A^{-1}") + if self.direction == "X": + new_plot.xaxis("\\rm{Q_x}", "A^{-1}") + elif self.direction == "Y": + new_plot.xaxis("\\rm{Q_y}", "A^{-1}") + else: + new_plot.xaxis("\\rm{Q}", "A^{-1}") new_plot.yaxis("\\rm{Intensity} ", "cm^{-1}") data = self.data @@ -193,7 +276,9 @@ def _post_data(self, new_slab=None, nbins=None, direction=None): new_plot.yaxis("\\rm{Residuals} ", "/") new_plot.id = (self.averager.__name__) + self.data.name - new_plot.group_id = new_plot.id + # Create id to remove plots after changing slicer so they don't keep + # showing up after being closed + new_plot.type_id = "Slicer" + self.data.name new_plot.is_data = True item = self._item if self._item.parent() is not None: @@ -214,10 +299,19 @@ def moveend(self, ev): def restore(self, ev): """ - Restore the roughness for this layer. + Restore the roughness for this layer. Only restores things that have + moved. Otherwise you are restoring too far back. + + Save is only done when the mouse is clicked not when it is released. + Thus, if vertical lines have changed, they will move horizontal lines + also, but the original state of those horizontal lines has not been + saved (there was no click event on the horizontal lines). However, + restoring the vertical lines and then doing an updated will take care + of the related values in horizontal lines. """ - self.horizontal_lines.restore(ev) - self.vertical_lines.restore(ev) + if self.horizontal_lines.has_move: self.horizontal_lines.restore(ev) + if self.vertical_lines.has_move: self.vertical_lines.restore(ev) + if self.center.has_move: self.center.restore(ev) def move(self, x, y, ev): """ @@ -236,9 +330,11 @@ def getParams(self): """ params = {} - params["x_max"] = numpy.fabs(self.vertical_lines.x) - params["y_max"] = numpy.fabs(self.horizontal_lines.y) + params["half_width"] = self.vertical_lines.half_width + params["half_height"] = self.horizontal_lines.half_height params["nbins"] = self.nbins + params["center_x"] = self.center.x + params["center_y"] = self.center.y params["fold"] = self.fold return params @@ -250,101 +346,160 @@ def setParams(self, params): :param params: a dictionary containing name of slicer parameters and values the user assigned to the slicer. """ - self.x = float(numpy.fabs(params["x_max"])) - self.y = float(numpy.fabs(params["y_max"])) + self.half_width = params["half_width"] + self.half_height = params["half_height"] self.nbins = params["nbins"] self.fold = params["fold"] - - self.horizontal_lines.update(x=self.x, y=self.y) - self.vertical_lines.update(x=self.x, y=self.y) + self.center_x = params["center_x"] + self.center_y = params["center_y"] + + # save current state of the ROI in case the change leaves no data in + # the ROI and thus a disallowed move. Also set the has_move flags to + # true in case we have to restore this saved state. + self.save(ev=None) + self.center.has_move = True + self.horizontal_lines.has_move = True + self.vertical_lines.has_move = True + # Now update the ROI based on the change + self.center.update(center_x=self.center_x, center_y=self.center_y) + self.horizontal_lines.update(center=self.center, + half_width=self.half_width, half_height=self.half_height) + self.vertical_lines.update(center=self.center, + half_width=self.half_width, half_height=self.half_height) + # Compute and plot the 1D average based on these parameters self._post_data() + # Now move is over so turn off flags + self.center.has_move = False + self.horizontal_lines.has_move = False + self.vertical_lines.has_move = False self.draw() + def validate(self, param_name, param_value): + """ + Validate input from user. + Values get checked at apply time. + * nbins cannot be zero or samller + * The full ROI should stay within the data. thus center_x and center_y + are restricted such that the center +/- width (or height) cannot be + greate or smaller than data max/min. + * The width/height should not be set so small as to leave no data in + the ROI. Here we only make sure that the width/height is not zero + as done when dragging the vertical or horizontal lines. We let the + call to _post_data capture the ValueError of no points in ROI + raised by manipulations.py, log the message and negate the entry + at that point. + """ + isValid = True + + if param_name =='half_width': + # Can't be negative for sure. Also, it should not be so small that + # there remains no points to average in the ROI. We leave this + # second check to manipulations.py + if param_value <= 0: + logging.warning("The box width is too small. Please adjust.") + isValid = False + elif param_name =='half_height': + # Can't be negative for sure. Also, it should not be so small that + # there remains no points to average in the ROI. We leave this + # second check to manipulations.py + if param_value <= 0: + logging.warning("The box height is too small. Please adjust.") + isValid = False + elif param_name == 'nbins': + # Can't be negative or 0 + if param_value < 1: + logging.warning("Number of bins cannot be less than or equal"\ + "to 0. Please adjust.") + isValid = False + elif param_name == 'center_x': + # Keep the full ROI box within the data (only moving x here) + if (param_value + self.half_width) >= self.data.xmax or \ + (param_value- self.half_width) <= self.data.xmin: + logging.warning("The ROI must be fully contained within the"\ + "2D data. Please adjust") + isValid = False + elif param_name == 'center_y': + # Keep the full ROI box within the data (only moving y here) + if (param_value + self.half_height) >= self.data.ymax or \ + (param_value - self.half_height) <= self.data.ymin: + logging.warning("The ROI must be fully contained within the"\ + "2D data. Please adjust") + isValid = False + return isValid + def draw(self): """ - Draws the Canvas using the canvas.draw from the calling class - that instatiated this object. + Draws the Canvas using the canvas.Draw from the calling class + that instantiated this object. """ self.base.draw() -class HorizontalLines(BaseInteractor): + +class PointInteractor(BaseInteractor): """ - Draw 2 Horizontal lines centered on (0,0) that can move - on the x direction. The two lines move symmetrically (in opposite - directions). It also defines the x and -x position of a box. + Draw a point that can be dragged with the marker. + this class controls the motion the center of the BoxSum """ - - def __init__(self, base, axes, color='black', zorder=5, x=0.5, y=0.5): - """ - """ + def __init__(self, base, axes, color='black', zorder=5, center_x=0.0, + center_y=0.0): BaseInteractor.__init__(self, base, axes, color=color) - # Class initialization + # Initialization the class self.markers = [] self.axes = axes - # Saving the end points of two lines - self.x = x - self.save_x = x - - self.y = y - self.save_y = y - # Creating a marker - # Inner circle marker - self.inner_marker = self.axes.plot([0], [self.y], linestyle='', - marker='s', markersize=10, - color=self.color, alpha=0.6, - pickradius=5, label="pick", - zorder=zorder, - visible=True)[0] - # Define 2 horizontal lines - self.top_line = self.axes.plot([self.x, -self.x], [self.y, self.y], - linestyle='-', marker='', - color=self.color, visible=True)[0] - self.bottom_line = self.axes.plot([self.x, -self.x], [-self.y, -self.y], - linestyle='-', marker='', - color=self.color, visible=True)[0] - # Flag to check the motion of the lines + # center coordinates + self.x = center_x + self.y = center_y + # saved value of the center coordinates + self.save_x = center_x + self.save_y = center_y + # Create a marker + self.center_marker = self.axes.plot([self.x], [self.y], linestyle='', + marker='s', markersize=10, + color=self.color, alpha=0.6, + pickradius=5, label="pick", + zorder=zorder, + visible=True)[0] + # Draw a point + self.center = self.axes.plot([self.x], [self.y], + linestyle='-', marker='', + color=self.color, + visible=True)[0] + # Flag to determine if this point has moved self.has_move = False - # Connecting markers to mouse events and draw - self.connect_markers([self.top_line, self.inner_marker]) + # Flag to verify if the last move was valid + self.valid_move = True + # connecting the marker to allow it to be moved + self.connect_markers([self.center_marker]) + # Update the figure self.update() - def set_layer(self, n): + def setLayer(self, n): """ Allow adding plot to the same panel - - :param n: the number of layer - + @param n: the number of layer """ self.layernum = n self.update() def clear(self): """ - Clear this slicer and its markers + Clear this figure and its markers """ self.clear_markers() - self.inner_marker.remove() - self.top_line.remove() - self.bottom_line.remove() + self.center.remove() + self.center_marker.remove() - def update(self, x=None, y=None): + def update(self, center_x=None, center_y=None): """ Draw the new roughness on the graph. - - :param x: x-coordinates to reset current class x - :param y: y-coordinates to reset current class y - """ - # Reset x, y- coordinates if send as parameters - if x is not None: - self.x = numpy.sign(self.x) * numpy.fabs(x) - if y is not None: - self.y = numpy.sign(self.y) * numpy.fabs(y) - # Draw lines and markers - self.inner_marker.set(xdata=[0], ydata=[self.y]) - self.top_line.set(xdata=[self.x, -self.x], ydata=[self.y, self.y]) - self.bottom_line.set(xdata=[self.x, -self.x], ydata=[-self.y, -self.y]) + if center_x is not None: + self.x = center_x + if center_y is not None: + self.y = center_y + self.center_marker.set(xdata=[self.x], ydata=[self.y]) + self.center.set(xdata=[self.x], ydata=[self.y]) def save(self, ev): """ @@ -356,8 +511,6 @@ def save(self, ev): def moveend(self, ev): """ - Called after a dragging this edge and set self.has_move to False - to specify the end of dragging motion """ self.has_move = False self.base.moveend(ev) @@ -366,66 +519,96 @@ def restore(self, ev): """ Restore the roughness for this layer. """ - self.x = self.save_x self.y = self.save_y + self.x = self.save_x def move(self, x, y, ev): """ - Process move to a new position, making sure that the move is allowed. + Process move to a new position. BaseInteractor checks that the center + is within the data. Here we check to make sure that the center move + does not cause any part of the ROI box to move outside the data. """ - self.y = y + if x - self.base.half_width < self.base.data.xmin: + self.x = self.base.data.xmin + self.base.half_width + elif x + self.base.half_width > self.base.data.xmax: + self.x = self.base.data.xmax - self.base.half_width + else: + self.x = x + if y - self.base.half_height < self.base.data.ymin: + self.y = self.base.data.ymin + self.base.half_height + elif y + self.base.half_height > self.base.data.ymax: + self.y = self.base.data.ymax - self.base.half_height + else: + self.y = y self.has_move = True self.base.update() self.base.draw() + def setCursor(self, x, y): + """ + ..todo:: the cursor moves are currently being captured somewhere upstream + of BaseInteractor so this never gets called. + """ + self.move(x, y, None) + self.update() -class VerticalLines(BaseInteractor): +class VerticalDoubleLine(BaseInteractor): """ - Draw 2 vertical lines centered on (0,0) that can move - on the y direction. The two lines move symmetrically (in opposite - directions). It also defines the y and -y position of a box. + Draw 2 vertical lines that can move symmetrically in opposite directions in x and centered on + a point (PointInteractor). It also defines the top and bottom y positions of a box. """ - - def __init__(self, base, axes, color='black', zorder=5, x=0.5, y=0.5): - """ - """ + def __init__(self, base, axes, color='black', zorder=5, half_width=0.5, half_height=0.5, + center_x=0.0, center_y=0.0): BaseInteractor.__init__(self, base, axes, color=color) + # Initialization of the class self.markers = [] self.axes = axes - self.x = numpy.fabs(x) - self.save_x = self.x - self.y = numpy.fabs(y) - self.save_y = y - # Inner circle marker - self.inner_marker = self.axes.plot([self.x], [0], linestyle='', + # the height of the rectangle + self.half_height = half_height + self.save_half_height = self.half_height + # the width of the rectangle + self.half_width = half_width + self.save_half_width = self.half_width + # Center coordinates + self.center_x = center_x + self.center_y = center_y + # defined end points vertical and horizontal lines and their saved values + self.y1 = self.center_y + self.half_height + self.save_y1 = self.y1 + self.y2 = self.center_y - self.half_height + self.save_y2 = self.y2 + self.x1 = self.center_x + self.half_width + self.save_x1 = self.x1 + self.x2 = self.center_x - self.half_width + self.save_x2 = self.x2 + # save the color of the line + self.color = color + # Create marker + self.right_marker = self.axes.plot([self.x1], [0], linestyle='', marker='s', markersize=10, color=self.color, alpha=0.6, pickradius=5, label="pick", zorder=zorder, visible=True)[0] - self.right_line = self.axes.plot([self.x, self.x], - [self.y, -self.y], + + # Define the left and right lines of the rectangle + self.right_line = self.axes.plot([self.x1, self.x1], [self.y1, self.y2], linestyle='-', marker='', color=self.color, visible=True)[0] - self.left_line = self.axes.plot([-self.x, -self.x], - [self.y, -self.y], + self.left_line = self.axes.plot([self.x2, self.x2], [self.y1, self.y2], linestyle='-', marker='', color=self.color, visible=True)[0] + # Flag to determine if the lines have moved self.has_move = False - self.connect_markers([self.right_line, self.inner_marker]) + # Flag to verify if the last move was valid + self.valid_move = True + # Connect the marker and draw the picture + self.connect_markers([self.right_marker, self.right_line]) self.update() - def validate(self, param_name, param_value): - """ - Validate input from user - """ - return True - - def set_layer(self, n): + def setLayer(self, n): """ Allow adding plot to the same panel - :param n: the number of layer - """ self.layernum = n self.update() @@ -435,59 +618,304 @@ def clear(self): Clear this slicer and its markers """ self.clear_markers() - self.inner_marker.remove() - self.left_line.remove() + self.right_marker.remove() self.right_line.remove() + self.left_line.remove() - def update(self, x=None, y=None): + def update(self, x1=None, x2=None, y1=None, y2=None, half_width=None, + half_height=None, center=None): """ Draw the new roughness on the graph. + :param x1: new maximum value of x coordinates + :param x2: new minimum value of x coordinates + :param y1: new maximum value of y coordinates + :param y2: new minimum value of y coordinates + :param half_ width: is the half width of the new rectangle + :param half_height: is the half height of the new rectangle + :param center: provided x, y coordinates of the center point + """ + # Save the new height, width of the rectangle if given as a param + if half_width is not None: + self.half_width = half_width + if half_height is not None: + self.half_height = half_height + # If new center coordinates are given draw the rectangle + # given these value + if center is not None: + self.center_x = center.x + self.center_y = center.y + self.x1 = self.center_x + self.half_width + self.x2 = self.center_x - self.half_width + self.y1 = self.center_y + self.half_height + self.y2 = self.center_y - self.half_height + + self.right_marker.set(xdata=[self.x1], ydata=[self.center_y]) + self.right_line.set(xdata=[self.x1, self.x1], + ydata=[self.y1, self.y2]) + self.left_line.set(xdata=[self.x2, self.x2], + ydata=[self.y1, self.y2]) + return + # if x1, y1, x2, y2 are given draw the rectangle with these values + if x1 is not None: + self.x1 = x1 + if x2 is not None: + self.x2 = x2 + if y1 is not None: + self.y1 = y1 + if y2 is not None: + self.y2 = y2 + # Draw 2 vertical lines and a marker + self.right_marker.set(xdata=[self.x1], ydata=[self.center_y]) + self.right_line.set(xdata=[self.x1, self.x1], ydata=[self.y1, self.y2]) + self.left_line.set(xdata=[self.x2, self.x2], ydata=[self.y1, self.y2]) + + def save(self, ev): + """ + Remember the roughness for this layer and the next so that we + can restore on Esc. This save is run on mouse click (not a drag event) + by BaseInteractor + """ + self.save_x2 = self.x2 + self.save_y2 = self.y2 + self.save_x1 = self.x1 + self.save_y1 = self.y1 + self.save_half_height = self.half_height + self.save_half_width = self.half_width + + def moveend(self, ev): + """ + After a dragging motion update the 1D average plot and then reset the + flag self.has_move to False. + """ + self.base.moveend(ev) + self.has_move = False + + def restore(self, ev): + """ + Restore the roughness for this layer. + """ + self.y2 = self.save_y2 + self.x2 = self.save_x2 + self.y1 = self.save_y1 + self.x1 = self.save_x1 + self.half_height = self.save_half_height + self.half_width = self.save_half_width + + def move(self, x, y, ev): + """ + Process move to a new position, making sure that the move is allowed. + In principle, the move must not create a box without any data points + in it. For the dragging (continuous move), we make sure that the width + or height are not negative and that the entire ROI resides withing the + data. We leave the check of whether there are any data in that ROI to + the manipulations.py which is called from _post_data, itself being + called on moveend(ev). + """ + if x - self.center_x > 0: + self.valid_move = True + if self.center_x - (x - self.center_x) < self.base.data.xmin: + self.x1 = self.center_x - (self.base.data.xmin - self.center_x) + else: + self.x1 = x + self.half_width = self.x1 - self.center_x + self.x2 = self.center_x - self.half_width + self.has_move = True + self.base.update() + self.base.draw() + else: + if self.valid_move == True: + self.valid_move = False + logging.warning("the ROI cannot be negative") + + def setCursor(self, x, y): + """ + Update the figure given x and y + """ + self.move(x, y, None) + self.update() - :param x: x-coordinates to reset current class x - :param y: y-coordinates to reset current class y +class HorizontalDoubleLine(BaseInteractor): + """ + Draw 2 vertical lines that can move symmetrically in opposite directions in y and centered on + a point (PointInteractor). It also defines the left and right x positions of a box. + """ + def __init__(self, base, axes, color='black', zorder=5, half_width=0.5, half_height=0.5, + center_x=0.0, center_y=0.0): + + BaseInteractor.__init__(self, base, axes, color=color) + # Initialization of the class + self.markers = [] + self.axes = axes + # Center coordinates + self.center_x = center_x + self.center_y = center_y + # Box half width and height and horizontal and vertical limits + self.half_height = half_height + self.save_half_height = self.half_height + self.half_width = half_width + self.save_half_width = self.half_width + self.y1 = self.center_y + half_height + self.save_y1 = self.y1 + self.y2 = self.center_y - half_height + self.save_y2 = self.y2 + self.x1 = self.center_x + self.half_width + self.save_x1 = self.x1 + self.x2 = self.center_x - self.half_width + self.save_x2 = self.x2 + # Color + self.color = color + self.top_marker = self.axes.plot([0], [self.y1], linestyle='', + marker='s', markersize=10, + color=self.color, alpha=0.6, + pickradius=5, label="pick", + zorder=zorder, visible=True)[0] + + # Define 2 horizontal lines + self.top_line = self.axes.plot([self.x1, -self.x1], [self.y1, self.y1], + linestyle='-', marker='', + color=self.color, visible=True)[0] + self.bottom_line = self.axes.plot([self.x1, -self.x1], + [self.y2, self.y2], + linestyle='-', marker='', + color=self.color, visible=True)[0] + # Flag to determine if the lines have moved + self.has_move = False + # Flag to verify if the last move was valid + self.valid_move = True + # connect the marker and draw the picture + self.connect_markers([self.top_marker, self.top_line]) + self.update() + def setLayer(self, n): """ - # Reset x, y -coordinates if given as parameters - if x is not None: - self.x = numpy.sign(self.x) * numpy.fabs(x) - if y is not None: - self.y = numpy.sign(self.y) * numpy.fabs(y) - # Draw lines and markers - self.inner_marker.set(xdata=[self.x], ydata=[0]) - self.left_line.set(xdata=[-self.x, -self.x], ydata=[self.y, -self.y]) - self.right_line.set(xdata=[self.x, self.x], ydata=[self.y, -self.y]) + Allow adding plot to the same panel + @param n: the number of layer + """ + self.layernum = n + self.update() + + def clear(self): + """ + Clear this figure and its markers + """ + self.clear_markers() + self.top_marker.remove() + self.bottom_line.remove() + self.top_line.remove() + + def update(self, x1=None, x2=None, y1=None, y2=None, + half_width=None, half_height=None, center=None): + """ + Draw the new roughness on the graph. + :param x1: new maximum value of x coordinates + :param x2: new minimum value of x coordinates + :param y1: new maximum value of y coordinates + :param y2: new minimum value of y coordinates + :param half_width: is the half width of the new rectangle + :param half_height: is the half height of the new rectangle + :param center: provided x, y coordinates of the center point + """ + # Save the new height, width of the rectangle if given as a param + if half_width is not None: + self.half_width = half_width + if half_height is not None: + self.half_height = half_height + # If new center coordinates are given draw the rectangle + # given these value + if center is not None: + self.center_x = center.x + self.center_y = center.y + self.x1 = self.center_x + self.half_width + self.x2 = self.center_x - self.half_width + + self.y1 = self.center_y + self.half_height + self.y2 = self.center_y - self.half_height + + self.top_marker.set(xdata=[self.center_x], ydata=[self.y1]) + self.top_line.set(xdata=[self.x1, self.x2], + ydata=[self.y1, self.y1]) + self.bottom_line.set(xdata=[self.x1, self.x2], + ydata=[self.y2, self.y2]) + return + # if x1, y1, x2, y2 are given draw the rectangle with these values + if x1 is not None: + self.x1 = x1 + if x2 is not None: + self.x2 = x2 + if y1 is not None: + self.y1 = y1 + if y2 is not None: + self.y2 = y2 + # Draw 2 vertical lines and a marker + self.top_marker.set(xdata=[self.center_x], ydata=[self.y1]) + self.top_line.set(xdata=[self.x1, self.x2], ydata=[self.y1, self.y1]) + self.bottom_line.set(xdata=[self.x1, self.x2], ydata=[self.y2, self.y2]) def save(self, ev): """ Remember the roughness for this layer and the next so that we - can restore on Esc. + can restore on Esc. This save is run on mouse click (not a drag event) + by BaseInteractor """ - self.save_x = self.x - self.save_y = self.y + self.save_x2 = self.x2 + self.save_y2 = self.y2 + self.save_x1 = self.x1 + self.save_y1 = self.y1 + self.save_half_height = self.half_height + self.save_half_width = self.half_width def moveend(self, ev): """ - Called after a dragging this edge and set self.has_move to False - to specify the end of dragging motion + After a dragging motion update the 1D average plot and then reset the + flag self.has_move to False. """ - self.has_move = False self.base.moveend(ev) + self.has_move = False def restore(self, ev): """ Restore the roughness for this layer. """ - self.x = self.save_x - self.y = self.save_y + self.y2 = self.save_y2 + self.x2 = self.save_x2 + self.y1 = self.save_y1 + self.x1 = self.save_x1 + self.half_height = self.save_half_height + self.half_width = self.save_half_width def move(self, x, y, ev): """ Process move to a new position, making sure that the move is allowed. + In principle, the move must not create a box without any data points + in it. For the dragging (continuous move), we make sure that the width + or height are not negative and that the entire ROI resides withing the + data. We leave the check of whether there are any data in that ROI to + the manipulations.py which is called from _post_data, itself being + called on moveend(ev). + """ + if y - self.center_y > 0: + self.valid_move = True + if self.center_y - (y - self.center_y) < self.base.data.ymin: + self.y1 = self.center_y - (self.base.data.ymin - self.center_y) + else: + self.y1 = y + self.half_height = self.y1 - self.center_y + self.y2 = self.center_y - self.half_height + self.has_move = True + self.base.update() + self.base.draw() + else: + if self.valid_move == True: + self.valid_move = False + logging.warning("the ROI cannot be negative") + + def setCursor(self, x, y): """ - self.has_move = True - self.x = x - self.base.update() - self.base.draw() + Update the figure given x and y + """ + self.move(x, y, None) + self.update() + class BoxInteractorX(BoxInteractor): @@ -498,9 +926,8 @@ class BoxInteractorX(BoxInteractor): """ def __init__(self, base, axes, item=None, color='black', zorder=3): - BoxInteractor.__init__(self, base, axes, item=item, color=color) + BoxInteractor.__init__(self, base, axes, item=item, color=color, direction="X") self.base = base - super()._post_data() def _post_data(self, new_slab=None, nbins=None, direction=None): """ @@ -509,20 +936,6 @@ def _post_data(self, new_slab=None, nbins=None, direction=None): from sasdata.data_util.manipulations import SlabX super()._post_data(SlabX, direction="X") - def validate(self, param_name, param_value): - """ - Validate input from user. - Values get checked at apply time. - """ - isValid = True - - if param_name == 'nbins': - # Can't be 0 - if param_value < 1: - print("Number of bins cannot be less than or equal to 0. Please adjust.") - isValid = False - return isValid - class BoxInteractorY(BoxInteractor): """ @@ -532,9 +945,8 @@ class BoxInteractorY(BoxInteractor): """ def __init__(self, base, axes, item=None, color='black', zorder=3): - BoxInteractor.__init__(self, base, axes, item=item, color=color) + BoxInteractor.__init__(self, base, axes, item=item, color=color, direction="Y") self.base = base - super()._post_data() def _post_data(self, new_slab=None, nbins=None, direction=None): """ @@ -542,17 +954,3 @@ def _post_data(self, new_slab=None, nbins=None, direction=None): """ from sasdata.data_util.manipulations import SlabY super()._post_data(SlabY, direction="Y") - - def validate(self, param_name, param_value): - """ - Validate input from user - Values get checked at apply time. - """ - isValid = True - - if param_name == 'nbins': - # Can't be 0 - if param_value < 1: - print("Number of bins cannot be less than or equal to 0. Please adjust.") - isValid = False - return isValid diff --git a/src/sas/qtgui/Plotting/Slicers/SectorSlicer.py b/src/sas/qtgui/Plotting/Slicers/SectorSlicer.py index 41a3751cb8..2c653ba73a 100644 --- a/src/sas/qtgui/Plotting/Slicers/SectorSlicer.py +++ b/src/sas/qtgui/Plotting/Slicers/SectorSlicer.py @@ -67,6 +67,7 @@ def __init__(self, base, axes, item=None, color='black', zorder=3): phi=self.phi, theta2=self.theta2) self.left_line.update(left=True) self.left_line.qmax = self.qmax + self.fold = True # draw the sector self.update() self._post_data() @@ -151,6 +152,7 @@ def _post_data(self, nbins=None): phi_min=phimin + numpy.pi, phi_max=phimax + numpy.pi, nbins=nbins) + sect.fold = self.fold sector = sect(self.data) # Create 1D data resulting from average @@ -178,8 +180,8 @@ def _post_data(self, nbins=None): new_plot.ytransform = 'y' new_plot.yaxis("\\rm{Residuals} ", "/") - new_plot.group_id = "2daverage" + self.data.name new_plot.id = "SectorQ" + self.data.name + new_plot.type_id = "Slicer" + self.data.name # Used to remove plots after changing slicer so they don't keep showing up after closed new_plot.is_data = True item = self._item if self._item.parent() is not None: @@ -250,6 +252,7 @@ def getParams(self): params["Phi [deg]"] = self.main_line.theta * 180 / numpy.pi params["Delta_Phi [deg]"] = numpy.fabs(self.left_line.phi * 180 / numpy.pi) params["nbins"] = self.nbins + params["fold"] = self.fold return params def setParams(self, params): @@ -269,6 +272,7 @@ def setParams(self, params): params["Delta_Phi [deg]"] = MIN_PHI self.nbins = int(params["nbins"]) + self.fold =params["fold"] self.main_line.theta = main # Reset the slicer parameters self.main_line.update() @@ -381,13 +385,13 @@ def update(self, phi=None, delta=None, mline=None, else: self.phi = numpy.fabs(self.phi) if side: - self.theta = mline.alpha + self.phi + self.theta = mline.theta + self.phi if mline is not None: if delta != 0: self.theta2 = mline + delta else: - self.theta2 = mline.alpha + self.theta2 = mline.theta if delta == 0: theta3 = self.theta + delta else: diff --git a/src/sas/qtgui/Plotting/Slicers/WedgeSlicer.py b/src/sas/qtgui/Plotting/Slicers/WedgeSlicer.py index fe5e4c871f..6f75c6f850 100644 --- a/src/sas/qtgui/Plotting/Slicers/WedgeSlicer.py +++ b/src/sas/qtgui/Plotting/Slicers/WedgeSlicer.py @@ -212,7 +212,7 @@ def _post_data(self, new_sector=None, nbins=None): new_plot.yaxis("\\rm{Intensity} ", "cm^{-1}") new_plot.id = str(self.averager.__name__) + self.data.name - new_plot.group_id = new_plot.id + new_plot.type_id = "Slicer" + self.data.name # Used to remove plots after changing slicer so they don't keep showing up after closed new_plot.is_data = True item = self._item if self._item.parent() is not None: diff --git a/src/sas/qtgui/Utilities/AddMultEditor.py b/src/sas/qtgui/Utilities/AddMultEditor.py index 12e1b23761..8ba56c3d0e 100644 --- a/src/sas/qtgui/Utilities/AddMultEditor.py +++ b/src/sas/qtgui/Utilities/AddMultEditor.py @@ -20,6 +20,7 @@ from sas.sascalc.fit import models import sas.qtgui.Utilities.GuiUtils as GuiUtils +from sas.qtgui.Perspectives.Fitting.FittingWidget import SUPPRESSED_MODELS # Local UI from sas.qtgui.Utilities.UI.AddMultEditorUI import Ui_AddMultEditorUI @@ -39,6 +40,10 @@ BG_WHITE = "background-color: rgb(255, 255, 255);" BG_RED = "background-color: rgb(244, 170, 164);" +# Default model names for combo boxes +CB1_DEFAULT = 'sphere' +CB2_DEFAULT = 'cylinder' + class AddMultEditor(QtWidgets.QDialog, Ui_AddMultEditorUI): """ @@ -67,14 +72,17 @@ def __init__(self, parent=None): # Flag for correctness of resulting name self.good_name = False - self.setupSignals() - + # Create a base list of layered models that will include plugin models + self.layered_models = [] + # Create base model lists self.list_models = self.readModels() self.list_standard_models = self.readModels(std_only=True) - - # Fill models' comboboxes + # Fill models combo boxes self.setupModels() + # Set signals after model combo boxes are populated + self.setupSignals() + self.setFixedSize(self.minimumSizeHint()) # Name and directory for saving new plugin model @@ -93,32 +101,23 @@ def setupModels(self): self.cbModel2.addItems(self.list_standard_models) # set the default initial value of Model1 and Model2 - index_ini_model1 = self.cbModel1.findText('sphere', QtCore.Qt.MatchFixedString) - - if index_ini_model1 >= 0: - self.cbModel1.setCurrentIndex(index_ini_model1) - else: - self.cbModel1.setCurrentIndex(0) - - index_ini_model2 = self.cbModel2.findText('cylinder', - QtCore.Qt.MatchFixedString) - if index_ini_model2 >= 0: - self.cbModel2.setCurrentIndex(index_ini_model2) - else: - self.cbModel2.setCurrentIndex(0) + index_ini_model1 = self.cbModel1.findText(CB1_DEFAULT, QtCore.Qt.MatchFixedString) + self.cbModel1.setCurrentIndex(index_ini_model1 if index_ini_model1 >= 0 else 0) + index_ini_model2 = self.cbModel2.findText(CB2_DEFAULT, QtCore.Qt.MatchFixedString) + self.cbModel2.setCurrentIndex(index_ini_model2 if index_ini_model2 >= 0 else 0) def readModels(self, std_only=False): """ Generate list of all models """ s_models = load_standard_models() models_dict = {} for model in s_models: - if model.category is None: - continue - if std_only and 'custom' in model.category: + # Check if plugin model is a layered model + self._checkIfLayered(model) + # Do not include uncategorized models or suppressed models + if model.category is None or (std_only and 'custom' in model.category) or model.name in SUPPRESSED_MODELS: continue models_dict[model.name] = model - - return sorted([model_name for model_name in models_dict]) + return sorted(models_dict) def setupSignals(self): """ Signals from various elements """ @@ -131,6 +130,10 @@ def setupSignals(self): self.buttonBox.button(QtWidgets.QDialogButtonBox.Help).clicked.connect(self.onHelp) self.buttonBox.button(QtWidgets.QDialogButtonBox.Close).clicked.connect(self.close) + # Update model lists when new model selected in case one of the items selected is in self.layered_models + self.cbModel1.currentIndexChanged.connect(self.updateModels) + self.cbModel2.currentIndexChanged.connect(self.updateModels) + # change displayed equation when changing operator self.cbOperator.currentIndexChanged.connect(self.onOperatorChange) @@ -233,8 +236,6 @@ def onApply(self): # Update list of models in FittingWidget and AddMultEditor self.parent.communicate.customModelDirectoryChanged.emit() - # Re-read the model list so the new model is included - self.list_models = self.readModels() self.updateModels() # Notify the user @@ -243,7 +244,6 @@ def onApply(self): self.parent.communicate.statusBarUpdateSignal.emit(msg) logging.info(msg) - def write_new_model_to_file(self, fname, model1_name, model2_name, operator): """ Write and Save file """ @@ -268,29 +268,51 @@ def write_new_model_to_file(self, fname, model1_name, model2_name, operator): out_f.write(output) def updateModels(self): - """ Update contents of comboboxes with new plugin models """ + """ Update contents of combo boxes with new plugin models """ + # Supress signals to prevent infinite loop + self.cbModel1.blockSignals(True) + self.cbModel2.blockSignals(True) - # Keep pointers to the current indices so we can show the comboboxes with - # original selection - model_1 = self.cbModel1.currentText() - model_2 = self.cbModel2.currentText() + # Re-read the model list so the new model is included + self.list_models = self.readModels() + self._updateModelLists() - self.cbModel1.blockSignals(True) - self.cbModel1.clear() + self.cbModel2.blockSignals(False) self.cbModel1.blockSignals(False) - self.cbModel2.blockSignals(True) + def _updateModelLists(self): + """Update the combo boxes for both lists of models. The models in layered_models can only be included a single + time in a plugin model. The two combo boxes could be different if a layered model is selected.""" + # Keep pointers to the current indices, so we can show the combo boxes with original selection + model_1 = self.cbModel1.currentText() + model_2 = self.cbModel2.currentText() + self.cbModel1.clear() self.cbModel2.clear() - self.cbModel2.blockSignals(False) # Retrieve the list of models - model_list = self.readModels(std_only=True) - # Populate the models comboboxes - self.cbModel1.addItems(model_list) - self.cbModel2.addItems(model_list) - - # Scroll back to the user chosen models - self.cbModel1.setCurrentIndex(self.cbModel1.findText(model_1)) - self.cbModel2.setCurrentIndex(self.cbModel2.findText(model_2)) + no_layers_list = [model for model in self.list_models if model not in self.layered_models] + # Make copies of the original list to allow for list-specific changes + model_list_1 = no_layers_list if model_2 in self.layered_models else self.list_models + model_list_2 = no_layers_list if model_1 in self.layered_models else self.list_models + + # Populate the models combo boxes + self.cbModel1.addItems(model_list_1) + self.cbModel2.addItems(model_list_2) + + # Reset the model position + model1_index = self.cbModel1.findText(model_1) + model1_default = self.cbModel1.findText(CB1_DEFAULT) + model2_index = self.cbModel2.findText(model_2) + model2_default = self.cbModel2.findText(CB2_DEFAULT) + index1 = model1_index if model1_index >= 0 else model1_default if model1_default >= 0 else 0 + index2 = model2_index if model2_index >= 0 else model2_default if model2_default >= 0 else 0 + + self.cbModel1.setCurrentIndex(index1) + self.cbModel2.setCurrentIndex(index2) + + def _checkIfLayered(self, model): + """Check models for layered or conditional parameters. Add them to self.layered_models if criteria is met.""" + if model.is_multiplicity_model: + self.layered_models.append(model.name) def onHelp(self): """ Display related help section """ diff --git a/src/sas/qtgui/Utilities/DocViewWidget.py b/src/sas/qtgui/Utilities/DocViewWidget.py index 10b797bcbc..3be303b81a 100644 --- a/src/sas/qtgui/Utilities/DocViewWidget.py +++ b/src/sas/qtgui/Utilities/DocViewWidget.py @@ -2,7 +2,6 @@ import os import logging from pathlib import Path -from typing import Union from PySide6 import QtCore, QtWidgets, QtWebEngineCore from twisted.internet import threads @@ -10,7 +9,7 @@ from .UI.DocViewWidgetUI import Ui_DocViewerWindow from sas.qtgui.Utilities.TabbedModelEditor import TabbedModelEditor from sas.sascalc.fit import models -from sas.sascalc.doc_regen.makedocumentation import make_documentation, HELP_DIRECTORY_LOCATION, MAIN_PY_SRC, MAIN_DOC_SRC +from sas.sascalc.doc_regen.makedocumentation import make_documentation, HELP_DIRECTORY_LOCATION, MAIN_DOC_SRC, PATH_LIKE HTML_404 = ''' @@ -145,7 +144,7 @@ def regenerateIfNeeded(self): self.loadHtml() #loads the html file specified in the source url to the QWebViewer @staticmethod - def newer(src: Union[Path, os.path, str], html: Union[Path, os.path, str]) -> bool: + def newer(src: PATH_LIKE, html: PATH_LIKE) -> bool: """Compare two files to determine if a file regeneration is required. :param src: The ReST file that might need regeneration. @@ -204,7 +203,7 @@ def processUrl(self) -> QtCore.QUrl: abs_url = QtCore.QUrl.fromLocalFile(url) return abs_url - def regenerateHtml(self, file_name: Union[Path, os.path, str]): + def regenerateHtml(self, file_name: PATH_LIKE): """Regenerate the documentation for the file passed to the method :param file_name: A file-path like object that needs regeneration. @@ -216,7 +215,7 @@ def regenerateHtml(self, file_name: Union[Path, os.path, str]): self.regen_in_progress = True @staticmethod - def regenerateDocs(target: Union[Path, os.path, str] = None): + def regenerateDocs(target: PATH_LIKE = None): """Regenerates documentation for a specific file (target) in a subprocess :param target: A file-path like object that needs regeneration. diff --git a/src/sas/qtgui/Utilities/Preferences/PlottingPreferencesWidget.py b/src/sas/qtgui/Utilities/Preferences/PlottingPreferencesWidget.py index e739c5dc0f..9d567c6ed7 100644 --- a/src/sas/qtgui/Utilities/Preferences/PlottingPreferencesWidget.py +++ b/src/sas/qtgui/Utilities/Preferences/PlottingPreferencesWidget.py @@ -10,7 +10,8 @@ def __init__(self): 'FITTING_PLOT_LEGEND_TRUNCATE', 'FITTING_PLOT_LEGEND_MAX_LINE_LENGTH', 'DISABLE_RESIDUAL_PLOT', - 'DISABLE_POLYDISPERSITY_PLOT'] + 'DISABLE_POLYDISPERSITY_PLOT', + 'USE_MATPLOTLIB_TOOLBAR'] def _addAllWidgets(self): self.legendFullWidth = self.addCheckBox( @@ -38,6 +39,11 @@ def _addAllWidgets(self): checked=config.DISABLE_POLYDISPERSITY_PLOT) self.disablePolydispersityPlot.clicked.connect( lambda: self._stageChange('DISABLE_POLYDISPERSITY_PLOT', self.disablePolydispersityPlot.isChecked())) + self.useMatplotlibToolbar = self.addCheckBox( + title="Show toolbar on all new plots", + checked=config.USE_MATPLOTLIB_TOOLBAR) + self.useMatplotlibToolbar.clicked.connect( + lambda: self._stageChange('USE_MATPLOTLIB_TOOLBAR', self.useMatplotlibToolbar.isChecked())) def _toggleBlockAllSignaling(self, toggle): self.legendFullWidth.blockSignals(toggle) @@ -45,6 +51,7 @@ def _toggleBlockAllSignaling(self, toggle): self.legendLineLength.blockSignals(toggle) self.disableResidualPlot.blockSignals(toggle) self.disablePolydispersityPlot.blockSignals(toggle) + self.useMatplotlibToolbar.blockSignals(toggle) def _restoreFromConfig(self): self.legendFullWidth.setChecked(bool(config.FITTING_PLOT_FULL_WIDTH_LEGENDS)) @@ -53,3 +60,4 @@ def _restoreFromConfig(self): self.legendLineLength.setStyleSheet("background-color: white") self.disableResidualPlot.setChecked(config.DISABLE_RESIDUAL_PLOT) self.disablePolydispersityPlot.setChecked(config.DISABLE_POLYDISPERSITY_PLOT) + self.useMatplotlibToolbar.setChecked(config.USE_MATPLOTLIB_TOOLBAR) diff --git a/src/sas/qtgui/Utilities/TabbedModelEditor.py b/src/sas/qtgui/Utilities/TabbedModelEditor.py index 1764c3b455..74963bbc53 100644 --- a/src/sas/qtgui/Utilities/TabbedModelEditor.py +++ b/src/sas/qtgui/Utilities/TabbedModelEditor.py @@ -35,6 +35,7 @@ def __init__(self, parent=None, edit_only=False, model=False, load_file=None): # globals self.filename = "" self.is_python = True + self.is_documentation = False self.window_title = self.windowTitle() self.edit_only = edit_only self.load_file = load_file.lstrip("//") if load_file else None @@ -149,6 +150,7 @@ def onLoad(self, at_launch=False): else: filename = MAIN_DOC_SRC / self.load_file.replace(".html", ".rst") self.is_python = False + self.is_documentation = True else: plugin_location = models.find_plugins_dir() filename = QtWidgets.QFileDialog.getOpenFileName( @@ -201,7 +203,7 @@ def loadFile(self, filename): self.tabWidget.setTabText(0, display_name) # Check the validity of loaded model if the model is python - if self.is_python is True: + if self.is_python: error_line = self.checkModel(plugin_text) if error_line > 0: # select bad line @@ -468,13 +470,17 @@ def updateFromEditor(self): msg = str(filename) + " successfully saved." self.parent.communicate.statusBarUpdateSignal.emit(msg) logging.info(msg) - self.regenerateDocumentation() + if self.is_documentation: + self.regenerateDocumentation() def regenerateDocumentation(self): """ Defer to subprocess the documentation regeneration process """ - if self.parent.helpWindow: + # TODO: Move the doc regen methods out of the documentation window - this forces the window to remain open + # in order for the documentation regeneration process to run. + # The regen method is part of the documentation window. If the window is closed, the method no longer exists. + if hasattr(self.parent, 'helpWindow'): self.parent.helpWindow.regenerateHtml(self.filename) def canWriteModel(self, model=None, full_path=""): diff --git a/src/sas/sascalc/calculator/ausaxs/__init__.py b/src/sas/sascalc/calculator/ausaxs/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/sas/sascalc/calculator/ausaxs/architecture.py b/src/sas/sascalc/calculator/ausaxs/architecture.py new file mode 100644 index 0000000000..5ce727de5c --- /dev/null +++ b/src/sas/sascalc/calculator/ausaxs/architecture.py @@ -0,0 +1,34 @@ +from enum import Enum + +class OS(Enum): + WIN = 0 + LINUX = 1 + MAC = 2 + UNKNOWN = 3 + +def get_os(): + """ + Get the operating system of the current machine. + """ + import platform + 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 "" \ No newline at end of file diff --git a/src/sas/sascalc/calculator/ausaxs/ausaxs_sans_debye.py b/src/sas/sascalc/calculator/ausaxs/ausaxs_sans_debye.py new file mode 100644 index 0000000000..42ec2ce668 --- /dev/null +++ b/src/sas/sascalc/calculator/ausaxs/ausaxs_sans_debye.py @@ -0,0 +1,138 @@ +import ctypes as ct +import numpy as np +import logging +import multiprocessing +import importlib.resources as resources +from enum import Enum +from sas.sascalc.calculator.ausaxs.sasview_sans_debye import sasview_sans_debye + +# we need to be able to differentiate between being uninitialized and failing to load +class lib_state(Enum): + UNINITIALIZED = 0 + FAILED = 1 + READY = 2 + +def _attach_hooks(): + ausaxs = None + ausaxs_state = lib_state.UNINITIALIZED + from sas.sascalc.calculator.ausaxs.architecture import get_shared_lib_extension + + # as_file extracts the dll if it is in a zip file and probably deletes it afterwards, + # so we have to do all operations on the dll inside the with statement + with resources.as_file(resources.files("sas.sascalc.calculator.ausaxs.lib")) as loc: + ext = get_shared_lib_extension() + if (ext == ""): + logging.log("AUSAXS: Unsupported OS. Using default Debye implementation.") + return None, lib_state.FAILED + + path = loc.joinpath("libausaxs" + ext) + ausaxs_state = lib_state.READY + try: + # evaluate_sans_debye func + ausaxs = ct.CDLL(str(path)) + ausaxs.evaluate_sans_debye.argtypes = [ + ct.POINTER(ct.c_double), # q vector + 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), # w 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_int), # status (0 = success, 1 = q range error, 2 = other error) + ct.POINTER(ct.c_double) # Iq vector for return value + ] + ausaxs.evaluate_sans_debye.restype = None # don't expect a return value + ausaxs_state = lib_state.READY + except Exception as e: + ausaxs_state = lib_state.FAILED + logging.warning("Failed to hook into AUSAXS library, using default Debye implementation") + print(e) + return ausaxs, ausaxs_state + +def _prepare_invocation(q, coords, w): + Iq = (ct.c_double * len(q))() + nq = ct.c_int(len(q)) + nc = ct.c_int(len(w)) + q = q.ctypes.data_as(ct.POINTER(ct.c_double)) + x = coords[0:, :].ctypes.data_as(ct.POINTER(ct.c_double)) + y = coords[1:, :].ctypes.data_as(ct.POINTER(ct.c_double)) + z = coords[2:, :].ctypes.data_as(ct.POINTER(ct.c_double)) + w = w.ctypes.data_as(ct.POINTER(ct.c_double)) + status = ct.c_int() + return Iq, nq, nc, q, x, y, z, w, status + +ausaxs = None +ausaxs_state = lib_state.UNINITIALIZED +def _invoke(q, coords, w): + """ + Invoke the AUSAXS library to compute I(q) for a set of points. + """ + Iq, nq, nc, q, x, y, z, w, status = _prepare_invocation(q, coords, w) + ausaxs.evaluate_sans_debye(q, x, y, z, w, nq, nc, ct.byref(status), Iq) + return np.array(Iq), status.value + +def _invoke_independent(q, coords, w, queue): + """ + Import and invoke the AUSAXS library to compute I(q) for a set of points. + This will redo the import every time it is called, and is only intended for use in a subprocess. + """ + ausaxs, ausaxs_state = _attach_hooks() + if not ausaxs_state is lib_state.READY: + queue.put(None) + queue.put(-1) + return + Iq, nq, nc, q, x, y, z, w, status = _prepare_invocation(q, coords, w) + ausaxs.evaluate_sans_debye(q, x, y, z, w, nq, nc, ct.byref(status), Iq) + queue.put(np.array(Iq)) + queue.put(status.value) + +def ausaxs_available(): + """ + Check if the AUSAXS library is available. + """ + global ausaxs, ausaxs_state + if ausaxs_state is lib_state.UNINITIALIZED: + ausaxs, ausaxs_state = _attach_hooks() + return ausaxs_state is lib_state.READY + +first_time = True +def evaluate_sans_debye(q, coords, w): + """ + Compute I(q) for a set of points using Debye sums. + This uses AUSAXS if available, otherwise it uses the default implementation. + *q* is the q values for the calculation. + *coords* are the sample points. + *w* is the weight associated with each point. + """ + + global ausaxs, ausaxs_state, first_time + # perform the first-time invocation in a separate process to avoid propagating segfaults + # this is necessary since we are not doing any sort of checking on the machine compatibility + if first_time: + queue = multiprocessing.Queue() + p = multiprocessing.Process(target=_invoke_independent, args=(q, coords, w, queue)) + p.start() + p.join() + if p.exitcode == 0: + Iq = queue.get_nowait() + status = queue.get_nowait() + first_time = False + else: + logging.warning(f"AUSAXS calculator seems to have crashed (exit code \"{p.exitcode}\"). Using default Debye implementation instead.") + ausaxs_state = lib_state.FAILED + return sasview_sans_debye(q, coords, w) + + # after the first time, we assume that the library is safe to call from the main thread and use it directly + # to avoid the overhead of creating new processes and hooks every time + else: + if ausaxs_state is lib_state.UNINITIALIZED: + ausaxs, ausaxs_state = _attach_hooks() + if ausaxs_state is lib_state.FAILED: + return sasview_sans_debye(q, coords, w) + Iq, status = _invoke(q, coords, w) + + if (status != 0): + logging.warning(f"AUSAXS calculator terminated unexpectedly (error code \"{status}\"). Using default Debye implementation instead.") + return sasview_sans_debye(q, coords, w) + + return Iq \ No newline at end of file diff --git a/src/sas/sascalc/calculator/ausaxs/lib/__init__.py b/src/sas/sascalc/calculator/ausaxs/lib/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/sas/sascalc/calculator/ausaxs/sasview_sans_debye.py b/src/sas/sascalc/calculator/ausaxs/sasview_sans_debye.py new file mode 100644 index 0000000000..0401f8dc1b --- /dev/null +++ b/src/sas/sascalc/calculator/ausaxs/sasview_sans_debye.py @@ -0,0 +1,39 @@ +import numpy as np +import logging + +def sasview_sans_debye(q, coords, weight, worksize=100000): + """ + Compute I(q) for a set of points using the full Debye formula. + *q* is the q values for the calculation. + *coords* are the sample points. + *weight* is the weight associated with each point. + *worksize* is the number of q values to compute at once. + """ + Iq = np.zeros_like(q) + q_pi = q/np.pi # Precompute q/pi since np.sinc = sin(pi x)/(pi x). + batch_size = worksize // coords.shape[0] + for batch in range(0, len(q), batch_size): + _calc_Iq_batch(Iq[batch:batch+batch_size], q_pi[batch:batch+batch_size], + coords, weight) + return Iq + +def _calc_Iq_batch(Iq, q_pi, coords, weight): + """ + Helper function for _calc_Iq which operates on a batch of q values. + *Iq* is accumulated within each batch, and should be initialized to zero. + *q_pi* is q/pi, needed because np.sinc computes sin(pi x)/(pi x). + *coords* are the sample points. + *weight* is the weight associated with each point. + """ + for j in range(len(weight)): + if j % 100 == 0: logging.info(f"\tprogress: {j/len(weight)*100:.0f}%") + # Compute dx for one row of the upper triangle matrix. + dx = coords[:, j:] - coords[:, j:j+1] + # Find the length of each dx vector. + r = np.sqrt(np.sum(dx**2, axis=0)) + # Compute I_jk = rho_j rho_k j0(q ||x_j - x_k||) over all q in batch. + bes = np.sinc(q_pi[:, None]*r[None, :]) + I_jk = (weight[j:] * weight[j])[None, :] * bes + # Accumulate terms I(j,j), I(j, k+1..n) and by symmetry I(k+1..n, j). + # Don't double-count the diagonal. + Iq += 2*np.sum(I_jk, axis=1) - I_jk[:, 0] \ No newline at end of file diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index 833b18d517..b1b9e15d21 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -3,8 +3,14 @@ For 1-D scattering use *Iq(q, x, y, z, sld, vol, is_avg)* """ import os - +import logging import numpy as np +import periodictable + +from typing import Union + +from sas.sascalc.calculator.sas_gen import MagSLD, OMF2SLD + try: if os.environ.get('SAS_NUMBA', '1').lower() in ('1', 'yes', 'true', 't'): @@ -35,14 +41,14 @@ def Iq(q, x, y, z, sld, vol, is_avg=False): if not index.all(): coords, sld, vol = (v[index] for v in (sld, coords, vol)) q, coords, sld, vol = [np.asarray(v, dtype='d') for v in (q, coords, sld, vol)] - I_out = np.empty_like(q) + w = sld * vol + if is_avg: r = np.linalg.norm(coords, axis=0) - #print('avg', I_out.shape, q.shape, r.shape, sld.shape, vol.shape) - _calc_Iq_avg(I_out, q, r, sld, vol) + I_out = _calc_Iq_avg(q, r, w) else: - #print('not avg', I_out.shape, q.shape, coords.shape, sld.shape, vol.shape) - _calc_Iq(I_out, q, coords, sld, vol) + from sas.sascalc.calculator.ausaxs.ausaxs_sans_debye import evaluate_sans_debye + I_out = evaluate_sans_debye(q, coords, w) return I_out * (1.0E+8/np.sum(vol)) def Iqxy(qx, qy, x, y, z, sld, vol, mx, my, mz, in_spin, out_spin, s_theta, s_phi, elements=None, is_elements=False): @@ -89,48 +95,15 @@ def Iqxy(qx, qy, x, y, z, sld, vol, mx, my, mz, in_spin, out_spin, s_theta, s_ph I_out = I_out.reshape(qx.shape) return I_out * (1.0E+8/np.sum(vol)) -@njit('(f8[:], f8[:], f8[:], f8[:], f8[:])') -def _calc_Iq_avg(Iq, q, r, sld, vol): - weight = sld * vol +@njit('(f8[:], f8[:], f8[:])') +def _calc_Iq_avg(q, r, w): + Iq = np.zeros_like(q) for i, qi in enumerate(q): # use q/pi since np.sinc = sin(pi x)/(pi x) bes = np.sinc((qi/np.pi)*r) - Fq = np.sum(weight * bes) + Fq = np.sum(w * bes) Iq[i] = Fq**2 - -def _calc_Iq(Iq, q, coords, sld, vol, worksize=1000000): - """ - Compute Iq as sum rho_j rho_k j0(q ||x_j - x_k||) - Chunk the calculation so that the q x r intermediate matrix has fewer - than worksize elements. - """ - Iq[:] = 0. - q_pi = q/np.pi # Precompute q/pi since np.sinc = sin(pi x)/(pi x). - weight = sld * vol - batch_size = worksize // coords.shape[0] - for batch in range(0, len(q), batch_size): - _calc_Iq_batch(Iq[batch:batch+batch_size], q_pi[batch:batch+batch_size], - coords, weight) - -def _calc_Iq_batch(Iq, q_pi, coords, weight): - """ - Helper function for _calc_Iq which operates on a batch of q values. - *Iq* is accumulated within each batch, and should be initialized to zero. - *q_pi* is q/pi, needed because np.sinc computes sin(pi x)/(pi x). - *coords* are the sample points. - *weights* is volume*rho for each point. - """ - for j in range(len(weight)): - # Compute dx for one row of the upper triangle matrix. - dx = coords[:, j:] - coords[:, j:j+1] - # Find the length of each dx vector. - r = np.sqrt(np.sum(dx**2, axis=0)) - # Compute I_jk = rho_j rho_k j0(q ||x_j - x_k||) over all q in batch. - bes = np.sinc(q_pi[:, None]*r[None, :]) - I_jk = (weight[j:] * weight[j])[None, :] * bes - # Accumulate terms I(j,j), I(j, k+1..n) and by symmetry I(k+1..n, j). - # Don't double-count the diagonal. - Iq += 2*np.sum(I_jk, axis=1) - I_jk[:, 0] + return Iq @njit('(f8[:], f8[:], f8[:, :], f8[:], f8[:])') def _calc_Iq_numba(Iq, q, coords, sld, vol): @@ -511,3 +484,121 @@ def _spin_weights(in_spin, out_spin): return weight +def radius_of_gyration(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> tuple[str, str, float]: + """Calculate parameters related to the radius of gyration using and SLD profile. + + :param nuc_sl_data: A scattering length object for a series of atomic points in space + :return: A tuple of the string representation of the radius of gyration, Guinier slope, and Rg as a float. + """ + # Calculate Center of Mass First + c_o_m = center_of_mass(nuc_sl_data) + + x = nuc_sl_data.pos_x + y = nuc_sl_data.pos_y + z = nuc_sl_data.pos_z + pix_symbol = nuc_sl_data.pix_symbol + coordinates = np.array([x, y, z]).T + coherent_sls, masses = np.empty(len(pix_symbol)), np.empty(len(pix_symbol)) + for i, sym in enumerate(pix_symbol): + atom = periodictable.elements.symbol(sym) + masses[i] = atom.mass + coherent_sls[i] = atom.neutron.b_c + # solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 + + # TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a imprecise + # approximation. Until then Solvent SLD does not impact RG - SLD. + # This method only calculates RG of proteins in vacuum. Implementing the RG calcuation in solvent needs + # the input of the solvent volume. + contrast_sls = coherent_sls # femtometer + rsq = np.sum((c_o_m - coordinates)**2, axis=1) + + rog_num = np.sum(masses * rsq) + rog_den = np.sum(masses) + guinier_num = np.sum(contrast_sls * rsq) + guinier_den = np.sum(contrast_sls) + + if rog_den <= 0: #Should never happen as there are no zero or negative mass atoms + rog_mass = "NaN" + r_g_mass = 0.0 + logging.warning("Atomic Mass is zero for all atoms in the system.") + else: + r_g_mass = np.sqrt(rog_num/rog_den) + rog_mass = (str(round(np.sqrt(rog_num/rog_den),1)) + " Å") + + #Avoid division by zero - May occur through contrast matching + if guinier_den == 0: + guinier_value = "NaN" + logging.warning("Effective Coherent Scattering Length is zero for all atoms in the system.") + elif (guinier_num/guinier_den) < 0: + guinier_value = (str(round(np.sqrt(-guinier_num/guinier_den), 1)) + " Å") + logging.warning("Radius of Gyration Squared is negative. R(G)^2 is assumed to be |R(G)|* R(G).") + else: + guinier_value = (str(round(np.sqrt(guinier_num/guinier_den), 1)) + " Å") + + return rog_mass, guinier_value, r_g_mass # (String, String, Float), float used for plugin model + + +def center_of_mass(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> list[float]: + """Calculate Center of Mass(CoM) of provided molecule using an SL profile + + :param nuc_sl_data: A coordinate data object (MagSLD or OMF2SLD) + :return: A list of the calculated spatial center of mass, given as cartesian coordinates.""" + masses = np.asarray([0.0, 0.0, 0.0]) + densities = np.asarray([0.0, 0.0, 0.0]) + + # Only call periodictable once per element -> minimizes calculation time + coh_b_storage = {} + + for i in range(len(nuc_sl_data.pos_x)): + coordinates = np.asarray([float(nuc_sl_data.pos_x[i]), float(nuc_sl_data.pos_y[i]), float(nuc_sl_data.pos_z[i])]) + + #Coh b - Coherent Scattering Length(fm) + symbol = nuc_sl_data.pix_symbol[i] + coh_b = coh_b_storage.get(symbol, periodictable.elements.symbol(symbol).neutron.b_c) + coh_b_storage[symbol] = coh_b + + masses += (coordinates*coh_b) + densities += coh_b + + c_o_m = np.divide(masses, densities) + + return c_o_m + + +def create_beta_plot(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD], form_factor: np.ndarray) -> np.ndarray: + """Carry out the computation of beta Q using provided & calculated data + + :param q_x: The Q values where the beta will be calculated. + :param nuc_sl_data: A coordinate data object (MagSLD or OMF2SLD) + :param form_factor: The form factor calculated prior to applying the beta approximation. + :return: An array of form factor values with the beta approximation applied.""" + f_q = f_of_q(q_x, nuc_sl_data) + + # Center Of Mass Calculation + data_beta_q = (f_q**2) / form_factor + + # Scale Beta Q to 0-1 + scaling_factor = data_beta_q[0] + data_beta_q = data_beta_q / scaling_factor + + return data_beta_q + + +def f_of_q(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD]) -> np.ndarray: + """Compute the base F(Q) calculation based from the nuclear data. + + :param q_x: The Q values where the beta will be calculated. + :param nuc_sl_data: A coordinate data object (MagSLD or OMF2SLD) + :return: An array of form factor data.""" + c_o_m = center_of_mass(nuc_sl_data) + r_x = np.subtract(nuc_sl_data.pos_x, c_o_m[0]) + r_y = np.subtract(nuc_sl_data.pos_y, c_o_m[1]) + r_z = np.subtract(nuc_sl_data.pos_z, c_o_m[2]) + magnitude_relative_coordinate = np.sqrt(np.power(r_x, 2) + np.power(r_y, 2) + np.power(r_z, 2)) + coh_b = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sl_data.pix_symbol]) + + f_of_q_list = [np.sum(coh_b * np.sinc(q_x[i] * magnitude_relative_coordinate / np.pi)) for i in range(len(q_x))] + f_of_q_list = np.asarray(f_of_q_list) / abs(np.sum(coh_b)) # normalization + return f_of_q_list + + diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py new file mode 100644 index 0000000000..b69dcd000e --- /dev/null +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -0,0 +1,157 @@ +""" +create plugin model from the Generic Scattering Calculator +""" +import logging +import math +from pathlib import Path + +import numpy as np + +from sas.sascalc.fit import models + + +def generate_plugin(f_name: str, data_to_plot: np.ndarray, x_values: np.ndarray, f_q: list, + mass: float) -> tuple[str, Path]: + """Generate an empirical plugin model using calculated data. + + :param f_name: The desired file name for the resulting model + :param data_to_plot: The plottable data + :param x_values: The x values, as a numpy array + :param f_q: The calculated F(Q) + :param mass: The mass associated with the Rg calculation + """ + # check if file exists & assign filename + plugin_location = Path(models.find_plugins_dir()) + if not f_name.endswith('.py'): + f_name += '.py' + full_path = plugin_location / f_name + + # generate the model representation as a string + model_str = generate_model(f_name, data_to_plot, x_values, f_q, mass) + + return model_str, full_path + + +def generate_model(f_name: str, data_to_plot: np.ndarray, x_values: np.ndarray, f_q: list, mass: float) -> str: + """Generate an empirical model from the current plugin state + """ + + # TODO: + # This should be the correct normalization, but P(Q) has already been rescaled in a different part of the code + # pix_symbol = self.nuc_sld_data.pix_symbol + # sld = 0 + # for i, sym in enumerate(pix_symbol): + # atom = periodictable.elements.symbol(sym) + # sld += atom.neutron.b_c + # normPQ = self.data_to_plot / (sld**2) + norm_pq = data_to_plot/data_to_plot[0] # temporary fix + + nq = len(x_values) + log_q = "{" + ','.join(f'{math.log(v):.15e}' for v in x_values.tolist()) + "}" + f_q = "{" + ','.join(f'{v:.15e}' for v in f_q) + "}" + log_fq_sq_avg = "{" + ','.join(f'{math.log(v):.15e}' for v in norm_pq) + "}" + prefactor = 1e-2 + + model_str = (f''' +r""" +Example empirical model using interp. +""" +# Note: requires the pr-python-fq branch which may or may not have been merged. + +import numpy as np +from numpy import inf +from types import SimpleNamespace as dotted + + +name = "{f_name.replace('.py', '')}" +title = "Model precalculated from PDB file." +description = """ +Interpolate F(q) values from an interpolation table generated for the PDB +file {{pdbfile}}.pdb. +""" +#category = "shape:pdb" + +# ["name", "units", default, [lower, upper], "type","description"], +parameters = [ + ["sld", "1e-6/Ang^2", 1, [0, inf], "sld", "Protein scattering length density"], + ["sld_solvent", "1e-6/Ang^2", 0, [-inf, inf], "sld", "Solvent scattering length density"], + ["swelling", "", 1, [0, inf], "volume", "swelling parameter changing effective radius"], + ["protein_volume", "Ang^3", 1, [0, inf], "volume", ""], +] + +c_code = r""" +#define NQ {nq} +constant double LOGQ[NQ] = {log_q}; +constant double FQ[NQ] = {f_q}; +constant double LOGFQSQ[NQ] = {log_fq_sq_avg}; +constant double prefactor = {prefactor}; + +static double +form_volume(double swelling, double protein_volume) +{{ + return protein_volume; +}} + +static double +radius_effective(int mode, double swelling,double protein_volume) +{{ + switch (mode) {{ + default: + case 1: // equivalent sphere + return (cbrt(protein_volume*3.0/4.0/M_PI))*swelling; + case 2: // radius of gyration + return {mass}*swelling; + }} +}} + +static void +Fq(double q, double *f1, double *f2, double sld, double sld_solvent, double swelling, double protein_volume) +{{ + const double logq = log(q*swelling); + if (logq < LOGQ[0] || logq > LOGQ[NQ-1]) {{ + *f1 = *f2 = NAN; + return; + }} + + const double contrast = (sld - sld_solvent); + const double scale = prefactor * contrast * form_volume(swelling, protein_volume); + + // binary search + int steps = 0; + const int max_steps = (int)(ceil(log((double)(NQ))/log(2.0))); + + int high = NQ-1; + int low = 0; + while (low < high-1) {{ + int mid = (high + low) / 2; + if (logq < LOGQ[mid]) {{ + high = mid; + }} else {{ + low = mid; + }} +//printf("q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,LOGQ[low],logq,LOGQ[high]); + if (steps++ > max_steps) {{ + printf("Binary search failed for q=%g\\n", q); + *f1 = *f2 = NAN; + return; + }} + }} + //high = low+1; + // linear interpolation + const double x1 = LOGQ[low]; + const double x2 = LOGQ[high]; + const double frac = (logq - x1)/(x2-x1); + *f1 = scale*(FQ[low]*(1-frac) + FQ[high]*frac); + *f2 = scale*scale*exp(LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); +//printf("scale: %g\\n", scale); +//printf("Done with q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,x1,logq, x2); +//printf("Frac: %g of interval [%g, %g] gives %g\\n", frac, LOGFQSQ[low],LOGFQSQ[high],LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); +}} +""" +#print(c_code) + +have_Fq = True +radius_effective_modes = ["equivalent sphere", "radius of gyration"] +''').lstrip().rstrip() + + return model_str diff --git a/src/sas/sascalc/doc_regen/makedocumentation.py b/src/sas/sascalc/doc_regen/makedocumentation.py index 5bb5ee480b..1beec1494f 100644 --- a/src/sas/sascalc/doc_regen/makedocumentation.py +++ b/src/sas/sascalc/doc_regen/makedocumentation.py @@ -14,6 +14,8 @@ from sas.system.version import __version__ from sas.system.user import get_user_dir +PATH_LIKE = Union[Path, str, os.PathLike] + # Path constants related to the directories and files used in documentation regeneration processes USER_DIRECTORY = Path(get_user_dir()) USER_DOC_BASE = USER_DIRECTORY / "doc" @@ -62,7 +64,7 @@ def create_user_files_if_needed(): shutil.copytree(ORIGINAL_DOC_BUILD, MAIN_BUILD_SRC) -def get_py(directory: Union[Path, os.path, str]) -> list[Union[Path, os.path, str]]: +def get_py(directory: PATH_LIKE) -> list[PATH_LIKE]: """Find all python files within a directory that are meant for sphinx and return those file-paths as a list. :param directory: A file path-like object to find all python files contained there-in. @@ -74,7 +76,7 @@ def get_py(directory: Union[Path, os.path, str]) -> list[Union[Path, os.path, st return PY_FILES -def get_main_docs() -> list[Union[Path, os.path, str]]: +def get_main_docs() -> list[PATH_LIKE]: """Generates a list of all .py files to be passed into compiling functions found in the main source code, as well as in the user plugin model directory. @@ -92,7 +94,7 @@ def get_main_docs() -> list[Union[Path, os.path, str]]: return TARGETS -def call_regenmodel(filepath: list[Union[Path, os.path, str]]): +def call_regenmodel(filepath: list[PATH_LIKE]): """Runs regenmodel.py or regentoc.py (specified in parameter regen_py) with all found PY_FILES. :param filepath: A file-path like object or list of file-path like objects to regenerate. @@ -104,7 +106,7 @@ def call_regenmodel(filepath: list[Union[Path, os.path, str]]): run_sphinx(rst_files, output_path) -def generate_html(single_file: Union[Path, os.path, str, list] = "", rst: bool = False): +def generate_html(single_file: Union[PATH_LIKE, list[PATH_LIKE]] = "", rst: bool = False): """Generates HTML from an RST using a subprocess. Based off of syntax provided in Makefile found in /sasmodels/doc/ :param single_file: A file name that needs the html regenerated. @@ -156,7 +158,7 @@ def call_all_files(): generate_toc(TARGETS) -def call_one_file(file: Union[Path, os.path, str]): +def call_one_file(file: PATH_LIKE): """A master method to regenerate a single file that is passed to the method. :param file: A file name that needs the html regenerated. @@ -177,7 +179,7 @@ def call_one_file(file: Union[Path, os.path, str]): generate_toc(TARGETS) -def make_documentation(target: Union[Path, os.path, str] = "."): +def make_documentation(target: PATH_LIKE = "."): """Similar to call_one_file, but will fall back to calling all files and regenerating everything if an error occurs. :param target: A file name that needs the html regenerated. diff --git a/src/sas/system/config/config.py b/src/sas/system/config/config.py index 6edf0c2a25..6df87db0bb 100644 --- a/src/sas/system/config/config.py +++ b/src/sas/system/config/config.py @@ -172,9 +172,6 @@ def __init__(self): self.DEFAULT_PERSPECTIVE = "Fitting" # self.DEFAULT_PERSPECTIVE = "Corfunc" - # Logging options - self.FILTER_DEBUG_LOGS = True - # Default threading model self.USING_TWISTED = False @@ -205,6 +202,9 @@ def __init__(self): # If true, disables polydispersity plot display self.DISABLE_POLYDISPERSITY_PLOT = False + # Using Matplotlib Toolbar in Main Plotting Function + self.USE_MATPLOTLIB_TOOLBAR = False + # Default fitting optimizer self.FITTING_DEFAULT_OPTIMIZER = 'lm' diff --git a/src/sas/system/legal.py b/src/sas/system/legal.py index 5ea2522310..2868421728 100644 --- a/src/sas/system/legal.py +++ b/src/sas/system/legal.py @@ -1,6 +1,10 @@ +import datetime + + class Legal: def __init__(self): - self.copyright = "Copyright (c) 2009-2023 UTK, UMD, ESS, NIST, ORNL, ISIS, ILL, DLS, TUD, BAM and ANSTO" + year = datetime.datetime.now().year + self.copyright = f"Copyright (c) 2009-{year}, SasView Developers" -legal = Legal() \ No newline at end of file +legal = Legal() diff --git a/src/sas/system/version.py b/src/sas/system/version.py index b3aab77fe1..dd407b91f6 100644 --- a/src/sas/system/version.py +++ b/src/sas/system/version.py @@ -1,4 +1,3 @@ -__version__ = "6.0.0a1" -__release_date__ = "2023" +__version__ = "6.0.0b1" +__release_date__ = "2024" __build__ = "GIT_COMMIT" - diff --git a/src/sas/system/zenodo.py b/src/sas/system/zenodo.py index c93f5ed1bf..cfa4dce7f8 100644 --- a/src/sas/system/zenodo.py +++ b/src/sas/system/zenodo.py @@ -1 +1 @@ -__DOI__ = "Zenodo, 10.5281/zenodo.6331344" +__DOI__ = "10.5281/zenodo.11395968" \ No newline at end of file diff --git a/test/sascalculator/data/debye_test_files/2w0o.pdb b/test/sascalculator/data/debye_test_files/2w0o.pdb new file mode 100644 index 0000000000..4ed312918b --- /dev/null +++ b/test/sascalculator/data/debye_test_files/2w0o.pdb @@ -0,0 +1,2596 @@ +HEADER METAL TRANSPORT 20-AUG-08 2W0O +TITLE HORSE SPLEEN APOFERRITIN +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: FERRITIN LIGHT CHAIN; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: RESIDUES 2-175; +COMPND 5 SYNONYM: HORSE SPLEEN APOFERRITIN +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS; +SOURCE 3 ORGANISM_COMMON: HORSE; +SOURCE 4 ORGANISM_TAXID: 9796; +SOURCE 5 ORGAN: SPLEEN +KEYWDS IRON, ACETYLATION, APOFERRITIN, IRON STORAGE, +KEYWDS 2 METAL-BINDING, METAL TRANSPORT +EXPDTA X-RAY DIFFRACTION +AUTHOR N.DE VAL,J.P.DECLERCQ +REVDAT 4 30-MAY-12 2W0O 1 JRNL +REVDAT 3 16-MAY-12 2W0O 1 JRNL REMARK VERSN FORMUL +REVDAT 2 24-FEB-09 2W0O 1 VERSN +REVDAT 1 26-AUG-08 2W0O 0 +JRNL AUTH N.DE VAL,J.P.DECLERCQ,C.K.LIM,R.R.CRICHTON +JRNL TITL STRUCTURAL ANALYSIS OF HAEMIN DEMETALLATION BY L-CHAIN +JRNL TITL 2 APOFERRITINS +JRNL REF J.INORG.BIOCHEM. V. 112 77 2012 +JRNL REFN ISSN 0162-0134 +JRNL PMID 22561545 +JRNL DOI 10.1016/J.JINORGBIO.2012.02.031 +REMARK 2 +REMARK 2 RESOLUTION. 1.50 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.2.0019 +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) : 1.50 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 104.83 +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : 99.2 +REMARK 3 NUMBER OF REFLECTIONS : 39300 +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) : 0.205 +REMARK 3 R VALUE (WORKING SET) : 0.204 +REMARK 3 FREE R VALUE : 0.236 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 2084 +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) : 1.50 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.54 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 2788 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : 0.2130 +REMARK 3 BIN FREE R VALUE SET COUNT : 162 +REMARK 3 BIN FREE R VALUE : 0.2590 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1381 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 12 +REMARK 3 SOLVENT ATOMS : 223 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : 26.60 +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 22.18 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.069 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.073 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.043 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.124 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.956 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.940 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1408 ; 0.015 ; 0.021 +REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1896 ; 1.556 ; 1.965 +REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 169 ; 4.956 ; 5.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 77 ;35.983 ;24.416 +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 259 ;13.577 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 11 ;14.679 ;15.000 +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 207 ; 0.099 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1069 ; 0.007 ; 0.020 +REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 669 ; 0.232 ; 0.200 +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 989 ; 0.309 ; 0.200 +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 141 ; 0.152 ; 0.200 +REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL +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): 69 ; 0.197 ; 0.200 +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 29 ; 0.232 ; 0.200 +REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL +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): 860 ; 1.224 ; 1.500 +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1340 ; 1.963 ; 2.000 +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 603 ; 3.064 ; 3.000 +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 556 ; 4.929 ; 4.500 +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 : MASK +REMARK 3 PARAMETERS FOR MASK CALCULATION +REMARK 3 VDW PROBE RADIUS : 1.20 +REMARK 3 ION PROBE RADIUS : 0.80 +REMARK 3 SHRINKAGE RADIUS : 0.80 +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE +REMARK 3 RIDING POSITIONS. HORSE SPLEEN APOFERRITIN HAS BEEN PREPARED +REMARK 3 BY A METHOD WHICH RETAINS THE COFACTOR +REMARK 4 +REMARK 4 2W0O COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 20-AUG-08. +REMARK 100 THE PDBE ID CODE IS EBI-37251. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 20-JUN-08 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 5.6 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : ESRF +REMARK 200 BEAMLINE : BM30A +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.9797 +REMARK 200 MONOCHROMATOR : FIRST CRYSTAL FLAT AND N2 +REMARK 200 COOLED +REMARK 200 OPTICS : SECOND CRYSTAL SAGITALLY +REMARK 200 BENT +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : ADSC +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS +REMARK 200 DATA SCALING SOFTWARE : XSCALE +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 77238 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.50 +REMARK 200 RESOLUTION RANGE LOW (A) : 22.00 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.0 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 98.9 +REMARK 200 DATA REDUNDANCY : 11.1 +REMARK 200 R MERGE (I) : 0.04 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 32.20 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.75 +REMARK 200 COMPLETENESS FOR SHELL (%) : 98.6 +REMARK 200 DATA REDUNDANCY IN SHELL : 10.8 +REMARK 200 R MERGE FOR SHELL (I) : 0.55 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 4.60 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: PDB ENTRY 2V2I +REMARK 200 +REMARK 200 REMARK: NONE +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 60.4 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.1 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: RESERVOIR: CADMIUM SULFATE +REMARK 280 0.12M, AMMONIUM SULFATE 0.8M, SODIUM ACETATE BUFFER 0.1M +REMARK 280 PH 5.6, SODIUM AZIDE 0.003M. DROP: 1UL PROTEIN AND 1 UL +REMARK 280 RESERVOIR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: F 4 3 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z +REMARK 290 3555 -X,Y,-Z +REMARK 290 4555 X,-Y,-Z +REMARK 290 5555 Z,X,Y +REMARK 290 6555 Z,-X,-Y +REMARK 290 7555 -Z,-X,Y +REMARK 290 8555 -Z,X,-Y +REMARK 290 9555 Y,Z,X +REMARK 290 10555 -Y,Z,-X +REMARK 290 11555 Y,-Z,-X +REMARK 290 12555 -Y,-Z,X +REMARK 290 13555 Y,X,-Z +REMARK 290 14555 -Y,-X,-Z +REMARK 290 15555 Y,-X,Z +REMARK 290 16555 -Y,X,Z +REMARK 290 17555 X,Z,-Y +REMARK 290 18555 -X,Z,Y +REMARK 290 19555 -X,-Z,-Y +REMARK 290 20555 X,-Z,Y +REMARK 290 21555 Z,Y,-X +REMARK 290 22555 Z,-Y,X +REMARK 290 23555 -Z,Y,X +REMARK 290 24555 -Z,-Y,-X +REMARK 290 25555 X,Y+1/2,Z+1/2 +REMARK 290 26555 -X,-Y+1/2,Z+1/2 +REMARK 290 27555 -X,Y+1/2,-Z+1/2 +REMARK 290 28555 X,-Y+1/2,-Z+1/2 +REMARK 290 29555 Z,X+1/2,Y+1/2 +REMARK 290 30555 Z,-X+1/2,-Y+1/2 +REMARK 290 31555 -Z,-X+1/2,Y+1/2 +REMARK 290 32555 -Z,X+1/2,-Y+1/2 +REMARK 290 33555 Y,Z+1/2,X+1/2 +REMARK 290 34555 -Y,Z+1/2,-X+1/2 +REMARK 290 35555 Y,-Z+1/2,-X+1/2 +REMARK 290 36555 -Y,-Z+1/2,X+1/2 +REMARK 290 37555 Y,X+1/2,-Z+1/2 +REMARK 290 38555 -Y,-X+1/2,-Z+1/2 +REMARK 290 39555 Y,-X+1/2,Z+1/2 +REMARK 290 40555 -Y,X+1/2,Z+1/2 +REMARK 290 41555 X,Z+1/2,-Y+1/2 +REMARK 290 42555 -X,Z+1/2,Y+1/2 +REMARK 290 43555 -X,-Z+1/2,-Y+1/2 +REMARK 290 44555 X,-Z+1/2,Y+1/2 +REMARK 290 45555 Z,Y+1/2,-X+1/2 +REMARK 290 46555 Z,-Y+1/2,X+1/2 +REMARK 290 47555 -Z,Y+1/2,X+1/2 +REMARK 290 48555 -Z,-Y+1/2,-X+1/2 +REMARK 290 49555 X+1/2,Y,Z+1/2 +REMARK 290 50555 -X+1/2,-Y,Z+1/2 +REMARK 290 51555 -X+1/2,Y,-Z+1/2 +REMARK 290 52555 X+1/2,-Y,-Z+1/2 +REMARK 290 53555 Z+1/2,X,Y+1/2 +REMARK 290 54555 Z+1/2,-X,-Y+1/2 +REMARK 290 55555 -Z+1/2,-X,Y+1/2 +REMARK 290 56555 -Z+1/2,X,-Y+1/2 +REMARK 290 57555 Y+1/2,Z,X+1/2 +REMARK 290 58555 -Y+1/2,Z,-X+1/2 +REMARK 290 59555 Y+1/2,-Z,-X+1/2 +REMARK 290 60555 -Y+1/2,-Z,X+1/2 +REMARK 290 61555 Y+1/2,X,-Z+1/2 +REMARK 290 62555 -Y+1/2,-X,-Z+1/2 +REMARK 290 63555 Y+1/2,-X,Z+1/2 +REMARK 290 64555 -Y+1/2,X,Z+1/2 +REMARK 290 65555 X+1/2,Z,-Y+1/2 +REMARK 290 66555 -X+1/2,Z,Y+1/2 +REMARK 290 67555 -X+1/2,-Z,-Y+1/2 +REMARK 290 68555 X+1/2,-Z,Y+1/2 +REMARK 290 69555 Z+1/2,Y,-X+1/2 +REMARK 290 70555 Z+1/2,-Y,X+1/2 +REMARK 290 71555 -Z+1/2,Y,X+1/2 +REMARK 290 72555 -Z+1/2,-Y,-X+1/2 +REMARK 290 73555 X+1/2,Y+1/2,Z +REMARK 290 74555 -X+1/2,-Y+1/2,Z +REMARK 290 75555 -X+1/2,Y+1/2,-Z +REMARK 290 76555 X+1/2,-Y+1/2,-Z +REMARK 290 77555 Z+1/2,X+1/2,Y +REMARK 290 78555 Z+1/2,-X+1/2,-Y +REMARK 290 79555 -Z+1/2,-X+1/2,Y +REMARK 290 80555 -Z+1/2,X+1/2,-Y +REMARK 290 81555 Y+1/2,Z+1/2,X +REMARK 290 82555 -Y+1/2,Z+1/2,-X +REMARK 290 83555 Y+1/2,-Z+1/2,-X +REMARK 290 84555 -Y+1/2,-Z+1/2,X +REMARK 290 85555 Y+1/2,X+1/2,-Z +REMARK 290 86555 -Y+1/2,-X+1/2,-Z +REMARK 290 87555 Y+1/2,-X+1/2,Z +REMARK 290 88555 -Y+1/2,X+1/2,Z +REMARK 290 89555 X+1/2,Z+1/2,-Y +REMARK 290 90555 -X+1/2,Z+1/2,Y +REMARK 290 91555 -X+1/2,-Z+1/2,-Y +REMARK 290 92555 X+1/2,-Z+1/2,Y +REMARK 290 93555 Z+1/2,Y+1/2,-X +REMARK 290 94555 Z+1/2,-Y+1/2,X +REMARK 290 95555 -Z+1/2,Y+1/2,X +REMARK 290 96555 -Z+1/2,-Y+1/2,-X +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 0.00000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 13 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 13 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 14 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 14 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 15 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 16 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 16 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 17 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 17 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 18 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 18 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 18 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 19 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 19 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 19 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 20 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 20 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 20 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 21 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 21 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 21 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 22 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 22 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 22 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 23 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 23 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 23 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 24 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 24 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 24 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 25 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 25 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 25 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 26 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 26 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 26 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 27 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 27 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 27 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 28 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 28 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 28 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 29 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 29 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 29 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 30 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 30 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 30 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 31 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 31 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 31 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 32 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 32 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 32 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 33 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 33 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 33 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 34 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 34 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 34 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 35 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 35 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 35 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 36 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 36 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 36 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 37 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 37 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 37 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 38 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 38 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 38 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 39 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 39 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 39 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 40 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 40 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 40 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 41 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 41 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 41 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 42 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 42 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 42 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 43 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 43 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 43 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 44 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 44 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 44 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 45 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 45 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 45 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 46 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 46 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 46 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 47 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 47 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 47 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 48 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 48 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 48 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 49 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 49 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 49 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 50 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 50 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 50 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 51 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 51 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 51 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 52 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 52 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 52 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 53 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 53 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 53 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 54 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 54 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 54 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 55 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 55 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 55 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 56 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 56 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 56 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 57 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 57 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 57 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 58 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 58 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 58 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 59 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 59 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 59 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 60 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 60 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 60 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 61 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 61 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 61 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 62 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 62 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 62 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY1 63 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 63 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 63 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 64 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 64 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 64 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY1 65 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 65 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 65 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 66 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 66 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 66 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 67 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 67 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 67 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 68 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 68 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 68 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY1 69 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 69 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 69 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 70 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 70 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 70 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 71 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 71 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 71 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 72 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 72 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 72 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY1 73 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 73 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 73 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 74 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 74 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 74 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 75 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 75 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 75 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 76 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 76 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 76 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 77 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 77 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 77 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 78 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 78 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 78 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 79 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 79 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 79 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 80 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 80 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 80 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 81 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 81 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 81 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 82 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 82 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 82 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 83 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 83 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 83 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 84 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 84 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 84 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 85 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 85 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 85 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 86 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 86 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 86 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 87 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 87 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 87 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 88 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY2 88 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY3 88 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 89 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 89 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 89 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 90 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 90 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY3 90 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 91 -1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 91 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 91 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 92 1.000000 0.000000 0.000000 91.00000 +REMARK 290 SMTRY2 92 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY3 92 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 93 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 93 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 93 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 94 0.000000 0.000000 1.000000 91.00000 +REMARK 290 SMTRY2 94 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 94 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 95 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 95 0.000000 1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 95 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 96 0.000000 0.000000 -1.000000 91.00000 +REMARK 290 SMTRY2 96 0.000000 -1.000000 0.000000 91.00000 +REMARK 290 SMTRY3 96 -1.000000 0.000000 0.000000 0.00000 +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: 24-MERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: 24-MERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 93690 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 138810 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -543.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 2 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT2 2 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 2 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 3 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 3 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT3 3 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 4 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 4 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 4 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 5 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 5 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 5 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 6 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT2 6 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 6 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 7 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 7 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT3 7 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 8 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 8 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT3 8 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 9 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT2 9 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 9 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 10 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT2 10 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 10 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 11 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 11 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 11 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 12 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 12 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT3 12 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 13 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT2 13 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 13 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 14 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 14 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT3 14 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 15 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 15 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 15 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT1 16 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT2 16 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 16 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 17 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 17 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT3 17 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 18 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 18 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 18 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT1 19 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 19 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT3 19 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 20 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT2 20 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 20 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 21 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 21 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT3 21 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT1 22 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 22 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 22 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT1 23 0.000000 0.000000 -1.000000 0.00000 +REMARK 350 BIOMT2 23 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 23 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT1 24 0.000000 -1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 24 -1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 24 0.000000 0.000000 -1.000000 0.00000 +REMARK 375 +REMARK 375 SPECIAL POSITION +REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS +REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL +REMARK 375 POSITIONS. +REMARK 375 +REMARK 375 ATOM RES CSSEQI +REMARK 375 CD CD A1173 LIES ON A SPECIAL POSITION. +REMARK 375 CD CD A1174 LIES ON A SPECIAL POSITION. +REMARK 375 HOH A2186 LIES ON A SPECIAL POSITION. +REMARK 375 HOH A2206 LIES ON A SPECIAL POSITION. +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 SER A 1 +REMARK 465 LYS A 172 +REMARK 465 HIS A 173 +REMARK 465 ASP A 174 +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 VAL A 42 -63.95 -124.64 +REMARK 500 PHE A 133 -51.10 -133.15 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CD A1173 CD +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 80 OD1 +REMARK 620 2 ASP A 80 OD2 53.0 +REMARK 620 3 ASP A 80 OD1 144.2 97.8 +REMARK 620 4 ASP A 80 OD2 98.2 82.5 53.1 +REMARK 620 5 HOH A2131 O 98.2 150.1 104.8 95.5 +REMARK 620 6 HOH A2131 O 104.3 94.7 97.6 149.5 101.3 +REMARK 620 N 1 2 3 4 5 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CD A1174 CD +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 GLU A 130 OE1 +REMARK 620 2 GLU A 130 OE1 120.1 +REMARK 620 3 GLU A 130 OE1 114.9 114.0 +REMARK 620 N 1 2 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CD A1175 CD +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 GLU A 57 OE2 +REMARK 620 2 GLU A 56 OE2 93.7 +REMARK 620 3 GLU A 60 OE1 68.0 120.5 +REMARK 620 4 GLU A 60 OE2 107.2 85.6 52.0 +REMARK 620 N 1 2 3 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CD A1176 CD +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 HOH A2027 O +REMARK 620 2 GLU A 11 OE1 83.4 +REMARK 620 3 GLU A 11 OE2 127.3 52.3 +REMARK 620 4 HOH A2180 O 93.2 87.4 109.6 +REMARK 620 N 1 2 3 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CD A1178 CD +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 GLU A 45 OE1 +REMARK 620 2 GLU A 45 OE2 52.6 +REMARK 620 N 1 +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1172 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1173 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1174 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1175 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1176 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC6 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1177 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC7 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1178 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC8 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A1179 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1DAT RELATED DB: PDB +REMARK 900 CUBIC CRYSTAL STRUCTURE RECOMBINANT HORSE L +REMARK 900 APOFERRITIN +REMARK 900 RELATED ID: 1GWG RELATED DB: PDB +REMARK 900 TRI-IODIDE DERIVATIVE OF APOFERRITIN +REMARK 900 RELATED ID: 2V2J RELATED DB: PDB +REMARK 900 WILD TYPE RECOMBINANT HORSE SPLEEN APOFERRITIN +REMARK 900 COCRYSTALLIZED WITH HAEMIN IN BASIC +REMARK 900 CONDITIONS +REMARK 900 RELATED ID: 1XZ3 RELATED DB: PDB +REMARK 900 COMPLEX OF APOFERRITIN WITH ISOFLURANE +REMARK 900 RELATED ID: 1HRS RELATED DB: PDB +REMARK 900 APOFERRITIN CO-CRYSTALLIZED WITH SN- +REMARK 900 PROTOPORPHYRIN IX IN CADMIUM SULFATE +REMARK 900 RELATED ID: 2V2I RELATED DB: PDB +REMARK 900 WILD TYPE RECOMBINANT HORSE SPLEEN APOFERRITIN +REMARK 900 COCRYSTALLIZED WITH HAEMIN IN ACIDIC +REMARK 900 CONDITIONS +REMARK 900 RELATED ID: 2V2O RELATED DB: PDB +REMARK 900 MUTANT R59M RECOMBINANT HORSE SPLEEN +REMARK 900 APOFERRITIN COCRYSTALLIZED WITH HAEMIN IN +REMARK 900 BASIC CONDITIONS +REMARK 900 RELATED ID: 2V2M RELATED DB: PDB +REMARK 900 MUTANT (E53,56,57,60Q) RECOMBINANT HORSE +REMARK 900 SPLEEN APOFERRITIN COCRYSTALLIZED WITH HAEMIN +REMARK 900 IN BASIC CONDITIONS +REMARK 900 RELATED ID: 1IER RELATED DB: PDB +REMARK 900 CUBIC CRYSTAL STRUCTURE OF NATIVE HORSE +REMARK 900 SPLEEN FERRITIN +REMARK 900 RELATED ID: 2GYD RELATED DB: PDB +REMARK 900 COMPLEX OF EQUINE APOFERRITIN WITH THE H- +REMARK 900 DIAZIFLURANEPHOTOLABELING REAGENT +REMARK 900 RELATED ID: 2V2L RELATED DB: PDB +REMARK 900 MUTANT (E53,56,57,60Q) RECOMBINANT HORSE +REMARK 900 SPLEEN APOFERRITIN COCRYSTALLIZED WITH HAEMIN +REMARK 900 IN ACIDIC CONDITIONS +REMARK 900 RELATED ID: 2V2S RELATED DB: PDB +REMARK 900 MUTANT R59M RECOMBINANT HORSE SPLEEN +REMARK 900 APOFERRITIN CRYSTALLIZED IN ACIDIC CONDITIONS +REMARK 900 RELATED ID: 2V2P RELATED DB: PDB +REMARK 900 MUTANT (E53,56,57,60Q AND R59M) +REMARK 900 RECOMBINANT HORSE SPLEEN APOFERRITIN +REMARK 900 COCRYSTALLIZED WITH HAEMIN IN ACIDIC +REMARK 900 CONDITIONS +REMARK 900 RELATED ID: 2V2R RELATED DB: PDB +REMARK 900 MUTANT (E53,56,57,60Q AND R59M) +REMARK 900 RECOMBINANT HORSE SPLEEN APOFERRITIN +REMARK 900 COCRYSTALLIZED WITH HAEMIN IN BASIC CONDITIONS +REMARK 900 RELATED ID: 1AEW RELATED DB: PDB +REMARK 900 L-CHAIN HORSE APOFERRITIN +REMARK 900 RELATED ID: 2V2N RELATED DB: PDB +REMARK 900 MUTANT R59M RECOMBINANT HORSE SPLEEN +REMARK 900 APOFERRITIN COCRYSTALLIZED WITH HAEMIN IN +REMARK 900 ACIDIC CONDITIONS +REMARK 900 RELATED ID: 1XZ1 RELATED DB: PDB +REMARK 900 COMPLEX OF HALOTHANE WITH APOFERRITIN +REMARK 900 RELATED ID: 1IES RELATED DB: PDB +REMARK 900 TETRAGONAL CRYSTAL STRUCTURE OF NATIVE HORSE +REMARK 900 SPLEEN FERRITIN +DBREF 2W0O A 1 174 UNP P02791 FRIL_HORSE 2 175 +SEQRES 1 A 174 SER SER GLN ILE ARG GLN ASN TYR SER THR GLU VAL GLU +SEQRES 2 A 174 ALA ALA VAL ASN ARG LEU VAL ASN LEU TYR LEU ARG ALA +SEQRES 3 A 174 SER TYR THR TYR LEU SER LEU GLY PHE TYR PHE ASP ARG +SEQRES 4 A 174 ASP ASP VAL ALA LEU GLU GLY VAL CYS HIS PHE PHE ARG +SEQRES 5 A 174 GLU LEU ALA GLU GLU LYS ARG GLU GLY ALA GLU ARG LEU +SEQRES 6 A 174 LEU LYS MET GLN ASN GLN ARG GLY GLY ARG ALA LEU PHE +SEQRES 7 A 174 GLN ASP LEU GLN LYS PRO SER GLN ASP GLU TRP GLY THR +SEQRES 8 A 174 THR LEU ASP ALA MET LYS ALA ALA ILE VAL LEU GLU LYS +SEQRES 9 A 174 SER LEU ASN GLN ALA LEU LEU ASP LEU HIS ALA LEU GLY +SEQRES 10 A 174 SER ALA GLN ALA ASP PRO HIS LEU CYS ASP PHE LEU GLU +SEQRES 11 A 174 SER HIS PHE LEU ASP GLU GLU VAL LYS LEU ILE LYS LYS +SEQRES 12 A 174 MET GLY ASP HIS LEU THR ASN ILE GLN ARG LEU VAL GLY +SEQRES 13 A 174 SER GLN ALA GLY LEU GLY GLU TYR LEU PHE GLU ARG LEU +SEQRES 14 A 174 THR LEU LYS HIS ASP +HET SO4 A1172 5 +HET CD A1173 1 +HET CD A1174 1 +HET CD A1175 1 +HET CD A1176 1 +HET CD A1177 1 +HET CD A1178 1 +HET CD A1179 1 +HETNAM CD CADMIUM ION +HETNAM SO4 SULFATE ION +FORMUL 2 CD 7(CD 2+) +FORMUL 3 SO4 O4 S 2- +FORMUL 4 HOH *223(H2 O) +HELIX 1 1 SER A 9 ASP A 38 1 30 +HELIX 2 2 LEU A 44 GLY A 73 1 30 +HELIX 3 3 THR A 91 GLN A 120 1 30 +HELIX 4 4 ASP A 122 GLY A 156 1 35 +HELIX 5 5 GLN A 158 THR A 170 1 13 +LINK CD CD A1173 OD1 ASP A 80 1555 1555 2.42 +LINK CD CD A1173 OD2 ASP A 80 1555 1555 2.54 +LINK CD CD A1173 OD1 ASP A 80 1555 72555 2.42 +LINK CD CD A1173 OD2 ASP A 80 1555 72555 2.53 +LINK CD CD A1173 O HOH A2131 1555 22555 2.65 +LINK CD CD A1173 O HOH A2131 1555 51555 2.67 +LINK CD CD A1174 OE1 GLU A 130 1555 1555 2.49 +LINK CD CD A1174 OE1 GLU A 130 1555 9555 2.51 +LINK CD CD A1174 OE1 GLU A 130 1555 5555 2.65 +LINK CD CD A1175 OE2 GLU A 60 1555 1555 2.30 +LINK CD CD A1175 OE2 GLU A 56 1555 1555 2.44 +LINK CD CD A1175 OE1 GLU A 60 1555 1555 2.63 +LINK CD CD A1175 OE2 GLU A 57 1555 1555 2.84 +LINK CD CD A1176 OE1 GLU A 11 1555 1555 2.38 +LINK CD CD A1176 OE2 GLU A 11 1555 1555 2.58 +LINK CD CD A1176 O HOH A2180 1555 1555 2.56 +LINK CD CD A1176 O HOH A2027 1555 1555 2.88 +LINK CD CD A1177 OE1 GLU A 56 1555 1555 2.53 +LINK CD CD A1178 OE2 GLU A 45 1555 16555 2.39 +LINK CD CD A1178 OE1 GLU A 45 1555 16555 2.60 +LINK CD CD A1179 OD1 ASP A 38 1555 16555 2.20 +SITE 1 AC1 5 GLN A 6 ASN A 7 HOH A2165 HOH A2222 +SITE 2 AC1 5 HOH A2223 +SITE 1 AC2 2 ASP A 80 HOH A2131 +SITE 1 AC3 1 GLU A 130 +SITE 1 AC4 3 GLU A 56 GLU A 57 GLU A 60 +SITE 1 AC5 3 GLU A 11 HOH A2027 HOH A2180 +SITE 1 AC6 2 GLU A 53 GLU A 56 +SITE 1 AC7 1 GLU A 45 +SITE 1 AC8 1 ASP A 38 +CRYST1 182.000 182.000 182.000 90.00 90.00 90.00 F 4 3 2 96 +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 0.005495 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.005495 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.005495 0.00000 +ATOM 1 N SER A 2 52.508 18.568 22.980 1.00 32.99 N +ATOM 2 CA SER A 2 51.659 18.171 21.819 1.00 31.42 C +ATOM 3 C SER A 2 51.577 19.258 20.740 1.00 30.93 C +ATOM 4 O SER A 2 51.428 20.449 21.069 1.00 31.82 O +ATOM 5 CB SER A 2 50.239 17.836 22.297 1.00 31.55 C +ATOM 6 OG SER A 2 49.357 17.727 21.197 1.00 31.47 O +ATOM 7 N GLN A 3 51.629 18.845 19.466 1.00 27.26 N +ATOM 8 CA GLN A 3 51.449 19.740 18.304 1.00 25.49 C +ATOM 9 C GLN A 3 50.115 20.485 18.319 1.00 23.97 C +ATOM 10 O GLN A 3 49.972 21.526 17.695 1.00 24.20 O +ATOM 11 CB GLN A 3 51.508 18.932 17.004 1.00 26.45 C +ATOM 12 CG GLN A 3 50.420 17.838 16.920 1.00 27.93 C +ATOM 13 CD GLN A 3 50.522 16.958 15.701 1.00 26.97 C +ATOM 14 OE1 GLN A 3 51.181 17.355 14.717 1.00 28.74 O +ATOM 15 NE2 GLN A 3 49.865 15.729 15.741 1.00 17.64 N +ATOM 16 N ILE A 4 49.130 19.957 19.014 1.00 19.90 N +ATOM 17 CA ILE A 4 47.808 20.584 19.042 1.00 18.24 C +ATOM 18 C ILE A 4 47.526 21.407 20.323 1.00 16.94 C +ATOM 19 O ILE A 4 46.600 22.224 20.364 1.00 17.16 O +ATOM 20 CB ILE A 4 46.667 19.522 18.883 1.00 16.95 C +ATOM 21 CG1 ILE A 4 46.560 18.599 20.111 1.00 17.73 C +ATOM 22 CG2 ILE A 4 46.797 18.759 17.548 1.00 18.10 C +ATOM 23 CD1 ILE A 4 45.368 17.652 20.024 1.00 17.69 C +ATOM 24 N ARG A 5 48.308 21.179 21.373 1.00 16.50 N +ATOM 25 CA ARG A 5 47.976 21.727 22.672 1.00 16.26 C +ATOM 26 C ARG A 5 48.036 23.242 22.648 1.00 16.73 C +ATOM 27 O ARG A 5 49.034 23.802 22.197 1.00 17.75 O +ATOM 28 CB ARG A 5 48.977 21.236 23.705 1.00 16.80 C +ATOM 29 CG ARG A 5 48.507 21.428 25.103 1.00 17.73 C +ATOM 30 CD ARG A 5 49.516 20.782 26.036 1.00 22.70 C +ATOM 31 NE ARG A 5 49.131 21.004 27.430 1.00 22.55 N +ATOM 32 CZ ARG A 5 49.292 20.109 28.395 1.00 18.65 C +ATOM 33 NH1 ARG A 5 49.881 18.950 28.141 1.00 20.50 N +ATOM 34 NH2 ARG A 5 48.871 20.406 29.619 1.00 18.26 N +ATOM 35 N GLN A 6 46.987 23.871 23.136 1.00 16.00 N +ATOM 36 CA GLN A 6 46.939 25.343 23.107 1.00 16.82 C +ATOM 37 C GLN A 6 46.078 25.803 24.250 1.00 16.50 C +ATOM 38 O GLN A 6 44.921 25.438 24.333 1.00 15.95 O +ATOM 39 CB GLN A 6 46.377 25.822 21.750 1.00 16.58 C +ATOM 40 CG GLN A 6 46.335 27.339 21.540 1.00 18.90 C +ATOM 41 CD GLN A 6 45.969 27.703 20.127 1.00 18.66 C +ATOM 42 OE1 GLN A 6 45.231 26.991 19.446 1.00 19.89 O +ATOM 43 NE2 GLN A 6 46.491 28.831 19.677 1.00 19.29 N +ATOM 44 N ASN A 7 46.650 26.644 25.136 1.00 17.15 N +ATOM 45 CA ASN A 7 45.900 27.167 26.272 1.00 17.75 C +ATOM 46 C ASN A 7 45.404 26.077 27.214 1.00 16.85 C +ATOM 47 O ASN A 7 44.350 26.225 27.832 1.00 18.41 O +ATOM 48 CB ASN A 7 44.692 28.004 25.814 1.00 18.31 C +ATOM 49 CG ASN A 7 44.182 28.916 26.903 1.00 20.50 C +ATOM 50 OD1 ASN A 7 44.986 29.494 27.657 1.00 22.98 O +ATOM 51 ND2 ASN A 7 42.858 29.001 27.049 1.00 20.28 N +ATOM 52 N TYR A 8 46.162 24.994 27.334 1.00 17.22 N +ATOM 53 CA TYR A 8 45.738 23.894 28.199 1.00 17.51 C +ATOM 54 C TYR A 8 46.807 23.667 29.253 1.00 18.51 C +ATOM 55 O TYR A 8 47.868 23.114 28.974 1.00 19.38 O +ATOM 56 CB TYR A 8 45.513 22.644 27.339 1.00 16.89 C +ATOM 57 CG TYR A 8 44.774 21.496 28.048 1.00 15.63 C +ATOM 58 CD1 TYR A 8 43.491 21.671 28.515 1.00 16.74 C +ATOM 59 CD2 TYR A 8 45.377 20.258 28.206 1.00 15.33 C +ATOM 60 CE1 TYR A 8 42.776 20.660 29.123 1.00 16.88 C +ATOM 61 CE2 TYR A 8 44.693 19.215 28.837 1.00 15.96 C +ATOM 62 CZ TYR A 8 43.393 19.422 29.285 1.00 15.86 C +ATOM 63 OH TYR A 8 42.667 18.408 29.902 1.00 17.93 O +ATOM 64 N SER A 9 46.525 24.103 30.478 1.00 17.88 N +ATOM 65 CA SER A 9 47.551 24.073 31.546 1.00 18.59 C +ATOM 66 C SER A 9 47.860 22.677 32.051 1.00 18.96 C +ATOM 67 O SER A 9 47.016 21.758 31.987 1.00 16.83 O +ATOM 68 CB SER A 9 47.130 24.959 32.717 1.00 19.16 C +ATOM 69 OG SER A 9 45.940 24.487 33.343 1.00 18.34 O +ATOM 70 N THR A 10 49.062 22.507 32.571 1.00 19.31 N +ATOM 71 CA THR A 10 49.378 21.248 33.242 1.00 19.59 C +ATOM 72 C THR A 10 48.446 21.045 34.463 1.00 18.06 C +ATOM 73 O THR A 10 48.070 19.915 34.767 1.00 16.99 O +ATOM 74 CB THR A 10 50.837 21.207 33.677 1.00 21.48 C +ATOM 75 OG1 THR A 10 51.043 22.297 34.558 1.00 24.68 O +ATOM 76 CG2 THR A 10 51.737 21.348 32.459 1.00 22.16 C +ATOM 77 N GLU A 11 48.010 22.117 35.107 1.00 18.18 N +ATOM 78 CA GLU A 11 47.135 22.019 36.271 1.00 18.09 C +ATOM 79 C GLU A 11 45.787 21.415 35.873 1.00 17.63 C +ATOM 80 O GLU A 11 45.301 20.510 36.547 1.00 17.78 O +ATOM 81 CB GLU A 11 46.977 23.367 36.982 1.00 20.69 C +ATOM 82 CG GLU A 11 48.270 23.880 37.654 1.00 22.76 C +ATOM 83 CD GLU A 11 49.216 24.667 36.714 1.00 27.97 C +ATOM 84 OE1 GLU A 11 49.005 24.781 35.473 1.00 23.01 O +ATOM 85 OE2 GLU A 11 50.233 25.195 37.245 1.00 29.52 O +ATOM 86 N VAL A 12 45.217 21.879 34.761 1.00 16.25 N +ATOM 87 CA VAL A 12 43.942 21.354 34.305 1.00 16.32 C +ATOM 88 C VAL A 12 44.110 19.917 33.833 1.00 16.45 C +ATOM 89 O VAL A 12 43.274 19.084 34.165 1.00 14.66 O +ATOM 90 CB VAL A 12 43.379 22.234 33.225 1.00 15.74 C +ATOM 91 CG1 VAL A 12 42.243 21.554 32.485 1.00 16.72 C +ATOM 92 CG2 VAL A 12 42.862 23.540 33.830 1.00 17.81 C +ATOM 93 N GLU A 13 45.160 19.640 33.076 1.00 15.13 N +ATOM 94 CA GLU A 13 45.420 18.283 32.624 1.00 15.21 C +ATOM 95 C GLU A 13 45.429 17.325 33.806 1.00 15.52 C +ATOM 96 O GLU A 13 44.761 16.254 33.770 1.00 14.66 O +ATOM 97 CB GLU A 13 46.725 18.251 31.860 1.00 15.59 C +ATOM 98 CG GLU A 13 47.138 16.855 31.424 1.00 15.81 C +ATOM 99 CD GLU A 13 48.514 16.868 30.735 1.00 18.19 C +ATOM 100 OE1 GLU A 13 49.235 17.902 30.819 1.00 21.51 O +ATOM 101 OE2 GLU A 13 48.914 15.883 30.119 1.00 20.44 O +ATOM 102 N ALA A 14 46.156 17.693 34.867 1.00 15.31 N +ATOM 103 CA ALA A 14 46.238 16.792 36.031 1.00 15.95 C +ATOM 104 C ALA A 14 44.879 16.664 36.721 1.00 15.32 C +ATOM 105 O ALA A 14 44.485 15.546 37.123 1.00 16.62 O +ATOM 106 CB ALA A 14 47.279 17.293 37.036 1.00 15.98 C +ATOM 107 N ALA A 15 44.150 17.765 36.886 1.00 15.37 N +ATOM 108 CA ALA A 15 42.855 17.752 37.522 1.00 14.72 C +ATOM 109 C ALA A 15 41.869 16.889 36.708 1.00 15.12 C +ATOM 110 O ALA A 15 40.986 16.256 37.292 1.00 15.77 O +ATOM 111 CB ALA A 15 42.317 19.189 37.649 1.00 16.46 C +ATOM 112 N VAL A 16 41.960 16.948 35.364 1.00 14.54 N +ATOM 113 CA VAL A 16 41.093 16.108 34.528 1.00 14.85 C +ATOM 114 C VAL A 16 41.387 14.618 34.770 1.00 14.57 C +ATOM 115 O VAL A 16 40.441 13.802 34.891 1.00 14.08 O +ATOM 116 CB VAL A 16 41.246 16.454 33.052 1.00 14.42 C +ATOM 117 CG1 VAL A 16 40.573 15.392 32.173 1.00 15.12 C +ATOM 118 CG2 VAL A 16 40.620 17.816 32.722 1.00 15.71 C +ATOM 119 N ASN A 17 42.663 14.235 34.834 1.00 14.05 N +ATOM 120 CA ASN A 17 42.997 12.842 35.203 1.00 14.67 C +ATOM 121 C ASN A 17 42.442 12.445 36.563 1.00 15.14 C +ATOM 122 O ASN A 17 41.909 11.337 36.716 1.00 14.46 O +ATOM 123 CB ASN A 17 44.489 12.635 35.129 1.00 13.94 C +ATOM 124 CG ASN A 17 44.979 12.515 33.694 1.00 15.43 C +ATOM 125 OD1 ASN A 17 44.226 12.027 32.824 1.00 15.20 O +ATOM 126 ND2 ASN A 17 46.223 12.920 33.451 1.00 17.01 N +ATOM 127 N ARG A 18 42.509 13.342 37.538 1.00 14.85 N +ATOM 128 CA ARG A 18 41.968 13.025 38.867 1.00 16.68 C +ATOM 129 C ARG A 18 40.444 12.857 38.786 1.00 15.67 C +ATOM 130 O ARG A 18 39.853 11.924 39.385 1.00 15.98 O +ATOM 131 CB ARG A 18 42.387 14.098 39.892 1.00 16.83 C +ATOM 132 CG ARG A 18 43.867 13.924 40.279 1.00 22.83 C +ATOM 133 CD ARG A 18 44.330 14.770 41.469 1.00 22.65 C +ATOM 134 NE ARG A 18 44.129 16.178 41.181 1.00 28.27 N +ATOM 135 CZ ARG A 18 45.057 16.960 40.645 1.00 26.03 C +ATOM 136 NH1 ARG A 18 46.289 16.493 40.384 1.00 30.58 N +ATOM 137 NH2 ARG A 18 44.749 18.203 40.419 1.00 25.71 N +ATOM 138 N LEU A 19 39.814 13.678 37.975 1.00 14.90 N +ATOM 139 CA LEU A 19 38.348 13.614 37.826 1.00 15.62 C +ATOM 140 C LEU A 19 37.912 12.312 37.132 1.00 14.92 C +ATOM 141 O LEU A 19 36.885 11.730 37.499 1.00 14.97 O +ATOM 142 CB LEU A 19 37.794 14.837 37.100 1.00 17.19 C +ATOM 143 CG LEU A 19 36.284 15.087 37.103 1.00 19.31 C +ATOM 144 CD1 LEU A 19 35.719 15.208 38.524 1.00 19.52 C +ATOM 145 CD2 LEU A 19 35.979 16.342 36.316 1.00 20.09 C +ATOM 146 N VAL A 20 38.713 11.845 36.179 1.00 13.98 N +ATOM 147 CA VAL A 20 38.440 10.561 35.530 1.00 14.00 C +ATOM 148 C VAL A 20 38.471 9.466 36.597 1.00 13.99 C +ATOM 149 O VAL A 20 37.628 8.587 36.606 1.00 13.47 O +ATOM 150 CB VAL A 20 39.495 10.286 34.429 1.00 13.81 C +ATOM 151 CG1 VAL A 20 39.453 8.814 33.982 1.00 14.34 C +ATOM 152 CG2 VAL A 20 39.273 11.246 33.251 1.00 14.47 C +ATOM 153 N ASN A 21 39.438 9.507 37.499 1.00 13.79 N +ATOM 154 CA ASN A 21 39.536 8.505 38.530 1.00 13.55 C +ATOM 155 C ASN A 21 38.295 8.581 39.411 1.00 13.88 C +ATOM 156 O ASN A 21 37.748 7.544 39.748 1.00 14.26 O +ATOM 157 CB ASN A 21 40.815 8.682 39.351 1.00 14.90 C +ATOM 158 CG ASN A 21 41.056 7.511 40.328 1.00 14.70 C +ATOM 159 OD1 ASN A 21 40.686 7.601 41.503 1.00 21.21 O +ATOM 160 ND2 ASN A 21 41.675 6.431 39.863 1.00 17.12 N +ATOM 161 N LEU A 22 37.845 9.800 39.745 1.00 13.46 N +ATOM 162 CA LEU A 22 36.657 9.950 40.580 1.00 15.09 C +ATOM 163 C LEU A 22 35.440 9.373 39.909 1.00 14.02 C +ATOM 164 O LEU A 22 34.635 8.711 40.568 1.00 13.96 O +ATOM 165 CB LEU A 22 36.448 11.445 40.892 1.00 15.96 C +ATOM 166 CG LEU A 22 37.302 12.016 42.002 1.00 21.61 C +ATOM 167 CD1 LEU A 22 38.759 11.761 41.911 1.00 30.89 C +ATOM 168 CD2 LEU A 22 37.026 13.487 42.143 1.00 22.60 C +ATOM 169 N TYR A 23 35.256 9.622 38.608 1.00 13.39 N +ATOM 170 CA TYR A 23 34.082 9.099 37.897 1.00 13.47 C +ATOM 171 C TYR A 23 34.138 7.579 37.798 1.00 14.27 C +ATOM 172 O TYR A 23 33.124 6.916 37.956 1.00 14.87 O +ATOM 173 CB TYR A 23 33.944 9.727 36.503 1.00 13.94 C +ATOM 174 CG TYR A 23 33.105 10.972 36.530 1.00 14.23 C +ATOM 175 CD1 TYR A 23 33.603 12.157 37.086 1.00 15.36 C +ATOM 176 CD2 TYR A 23 31.815 10.950 36.022 1.00 15.53 C +ATOM 177 CE1 TYR A 23 32.805 13.324 37.134 1.00 17.62 C +ATOM 178 CE2 TYR A 23 30.989 12.081 36.061 1.00 17.03 C +ATOM 179 CZ TYR A 23 31.501 13.253 36.622 1.00 18.36 C +ATOM 180 OH TYR A 23 30.697 14.386 36.670 1.00 22.28 O +ATOM 181 N LEU A 24 35.330 7.034 37.554 1.00 13.65 N +ATOM 182 CA LEU A 24 35.432 5.555 37.448 1.00 13.66 C +ATOM 183 C LEU A 24 35.204 4.923 38.802 1.00 15.06 C +ATOM 184 O LEU A 24 34.559 3.874 38.891 1.00 14.63 O +ATOM 185 CB LEU A 24 36.789 5.127 36.893 1.00 13.98 C +ATOM 186 CG LEU A 24 37.011 5.481 35.401 1.00 14.12 C +ATOM 187 CD1 LEU A 24 38.442 5.169 34.965 1.00 16.94 C +ATOM 188 CD2 LEU A 24 35.971 4.792 34.487 1.00 16.44 C +ATOM 189 N ARG A 25 35.674 5.553 39.857 1.00 14.29 N +ATOM 190 CA ARG A 25 35.403 5.056 41.208 1.00 15.21 C +ATOM 191 C ARG A 25 33.903 5.089 41.510 1.00 15.14 C +ATOM 192 O ARG A 25 33.355 4.172 42.142 1.00 14.94 O +ATOM 193 CB ARG A 25 36.189 5.806 42.260 1.00 17.11 C +ATOM 194 CG ARG A 25 36.264 4.916 43.444 1.00 25.64 C +ATOM 195 CD ARG A 25 36.377 5.627 44.714 1.00 32.29 C +ATOM 196 NE ARG A 25 36.146 4.693 45.803 1.00 32.91 N +ATOM 197 CZ ARG A 25 36.265 5.045 47.074 1.00 35.99 C +ATOM 198 NH1 ARG A 25 36.588 6.317 47.353 1.00 36.71 N +ATOM 199 NH2 ARG A 25 36.077 4.149 48.047 1.00 28.26 N +ATOM 200 N ALA A 26 33.238 6.164 41.089 1.00 13.58 N +ATOM 201 CA ALA A 26 31.799 6.279 41.306 1.00 13.71 C +ATOM 202 C ALA A 26 31.106 5.173 40.515 1.00 12.88 C +ATOM 203 O ALA A 26 30.171 4.522 41.031 1.00 13.20 O +ATOM 204 CB ALA A 26 31.299 7.663 40.833 1.00 13.49 C +ATOM 205 N SER A 27 31.530 4.945 39.278 1.00 13.93 N +ATOM 206 CA SER A 27 30.960 3.833 38.496 1.00 13.55 C +ATOM 207 C SER A 27 31.101 2.491 39.232 1.00 14.18 C +ATOM 208 O SER A 27 30.133 1.713 39.322 1.00 13.43 O +ATOM 209 CB SER A 27 31.646 3.765 37.132 1.00 13.20 C +ATOM 210 OG SER A 27 31.001 2.782 36.349 1.00 14.62 O +ATOM 211 N TYR A 28 32.262 2.269 39.831 1.00 12.57 N +ATOM 212 CA TYR A 28 32.513 1.043 40.607 1.00 12.23 C +ATOM 213 C TYR A 28 31.620 0.952 41.810 1.00 12.92 C +ATOM 214 O TYR A 28 31.093 -0.144 42.093 1.00 13.27 O +ATOM 215 CB TYR A 28 33.985 1.045 41.012 1.00 13.10 C +ATOM 216 CG TYR A 28 34.590 -0.294 41.329 1.00 13.41 C +ATOM 217 CD1 TYR A 28 33.969 -1.499 41.005 1.00 14.94 C +ATOM 218 CD2 TYR A 28 35.811 -0.325 41.957 1.00 15.01 C +ATOM 219 CE1 TYR A 28 34.631 -2.756 41.296 1.00 14.63 C +ATOM 220 CE2 TYR A 28 36.459 -1.546 42.263 1.00 15.20 C +ATOM 221 CZ TYR A 28 35.860 -2.731 41.924 1.00 14.25 C +ATOM 222 OH TYR A 28 36.468 -3.954 42.225 1.00 15.18 O +ATOM 223 N THR A 29 31.442 2.068 42.507 1.00 12.08 N +ATOM 224 CA THR A 29 30.542 2.094 43.647 1.00 12.73 C +ATOM 225 C THR A 29 29.114 1.720 43.224 1.00 12.97 C +ATOM 226 O THR A 29 28.457 0.917 43.894 1.00 13.29 O +ATOM 227 CB THR A 29 30.597 3.476 44.294 1.00 13.28 C +ATOM 228 OG1 THR A 29 31.902 3.659 44.853 1.00 14.37 O +ATOM 229 CG2 THR A 29 29.559 3.596 45.406 1.00 14.98 C +ATOM 230 N TYR A 30 28.648 2.299 42.113 1.00 12.25 N +ATOM 231 CA TYR A 30 27.328 1.966 41.649 1.00 12.89 C +ATOM 232 C TYR A 30 27.180 0.523 41.180 1.00 13.16 C +ATOM 233 O TYR A 30 26.089 -0.044 41.317 1.00 13.54 O +ATOM 234 CB TYR A 30 26.862 2.956 40.590 1.00 13.70 C +ATOM 235 CG TYR A 30 26.567 4.325 41.149 1.00 14.59 C +ATOM 236 CD1 TYR A 30 25.671 4.476 42.238 1.00 14.66 C +ATOM 237 CD2 TYR A 30 27.113 5.479 40.576 1.00 14.70 C +ATOM 238 CE1 TYR A 30 25.340 5.732 42.737 1.00 17.16 C +ATOM 239 CE2 TYR A 30 26.756 6.752 41.089 1.00 13.97 C +ATOM 240 CZ TYR A 30 25.909 6.854 42.159 1.00 15.05 C +ATOM 241 OH TYR A 30 25.552 8.074 42.656 1.00 16.60 O +ATOM 242 N LEU A 31 28.239 -0.078 40.616 1.00 13.22 N +ATOM 243 CA LEU A 31 28.220 -1.467 40.228 1.00 13.35 C +ATOM 244 C LEU A 31 27.978 -2.289 41.499 1.00 13.02 C +ATOM 245 O LEU A 31 27.160 -3.230 41.502 1.00 13.53 O +ATOM 246 CB LEU A 31 29.574 -1.828 39.583 1.00 14.09 C +ATOM 247 CG LEU A 31 29.700 -3.307 39.206 1.00 17.21 C +ATOM 248 CD1 LEU A 31 28.729 -3.635 38.094 1.00 20.62 C +ATOM 249 CD2 LEU A 31 31.123 -3.640 38.741 1.00 18.40 C +ATOM 250 N SER A 32 28.699 -1.960 42.563 1.00 13.58 N +ATOM 251 CA SER A 32 28.553 -2.692 43.817 1.00 13.82 C +ATOM 252 C SER A 32 27.158 -2.516 44.401 1.00 14.00 C +ATOM 253 O SER A 32 26.523 -3.503 44.846 1.00 13.68 O +ATOM 254 CB SER A 32 29.631 -2.257 44.808 1.00 15.02 C +ATOM 255 OG SER A 32 29.386 -2.882 46.071 1.00 14.27 O +ATOM 256 N LEU A 33 26.659 -1.279 44.390 1.00 12.56 N +ATOM 257 CA LEU A 33 25.285 -1.017 44.888 1.00 13.10 C +ATOM 258 C LEU A 33 24.282 -1.839 44.079 1.00 13.67 C +ATOM 259 O LEU A 33 23.396 -2.499 44.655 1.00 13.74 O +ATOM 260 CB LEU A 33 24.970 0.474 44.749 1.00 13.11 C +ATOM 261 CG LEU A 33 25.461 1.325 45.909 1.00 14.67 C +ATOM 262 CD1 LEU A 33 25.620 2.790 45.512 1.00 14.49 C +ATOM 263 CD2 LEU A 33 24.447 1.217 47.067 1.00 15.64 C +ATOM 264 N GLY A 34 24.409 -1.851 42.750 1.00 13.76 N +ATOM 265 CA GLY A 34 23.475 -2.559 41.880 1.00 13.91 C +ATOM 266 C GLY A 34 23.438 -4.050 42.239 1.00 14.05 C +ATOM 267 O GLY A 34 22.357 -4.639 42.417 1.00 15.90 O +ATOM 268 N PHE A 35 24.607 -4.664 42.361 1.00 13.07 N +ATOM 269 CA PHE A 35 24.634 -6.114 42.607 1.00 14.00 C +ATOM 270 C PHE A 35 24.194 -6.474 44.026 1.00 14.24 C +ATOM 271 O PHE A 35 23.617 -7.540 44.216 1.00 15.12 O +ATOM 272 CB PHE A 35 25.950 -6.769 42.169 1.00 14.86 C +ATOM 273 CG PHE A 35 25.967 -7.026 40.691 1.00 14.75 C +ATOM 274 CD1 PHE A 35 25.245 -8.093 40.136 1.00 17.17 C +ATOM 275 CD2 PHE A 35 26.582 -6.127 39.828 1.00 18.94 C +ATOM 276 CE1 PHE A 35 25.215 -8.309 38.781 1.00 19.02 C +ATOM 277 CE2 PHE A 35 26.533 -6.321 38.412 1.00 21.06 C +ATOM 278 CZ PHE A 35 25.838 -7.430 37.901 1.00 20.46 C +ATOM 279 N TYR A 36 24.370 -5.563 44.984 1.00 13.11 N +ATOM 280 CA TYR A 36 23.883 -5.795 46.342 1.00 13.18 C +ATOM 281 C TYR A 36 22.327 -5.902 46.291 1.00 13.20 C +ATOM 282 O TYR A 36 21.735 -6.781 46.931 1.00 13.52 O +ATOM 283 CB TYR A 36 24.339 -4.632 47.246 1.00 14.01 C +ATOM 284 CG TYR A 36 23.652 -4.626 48.578 1.00 13.35 C +ATOM 285 CD1 TYR A 36 24.058 -5.467 49.602 1.00 14.46 C +ATOM 286 CD2 TYR A 36 22.571 -3.755 48.814 1.00 13.99 C +ATOM 287 CE1 TYR A 36 23.393 -5.469 50.840 1.00 14.83 C +ATOM 288 CE2 TYR A 36 21.914 -3.704 50.049 1.00 15.13 C +ATOM 289 CZ TYR A 36 22.336 -4.578 51.054 1.00 14.92 C +ATOM 290 OH TYR A 36 21.627 -4.524 52.249 1.00 16.49 O +ATOM 291 N PHE A 37 21.686 -5.018 45.539 1.00 13.27 N +ATOM 292 CA PHE A 37 20.201 -5.060 45.477 1.00 12.52 C +ATOM 293 C PHE A 37 19.650 -6.213 44.666 1.00 13.72 C +ATOM 294 O PHE A 37 18.429 -6.496 44.722 1.00 15.32 O +ATOM 295 CB PHE A 37 19.644 -3.667 45.084 1.00 13.32 C +ATOM 296 CG PHE A 37 19.726 -2.686 46.212 1.00 13.18 C +ATOM 297 CD1 PHE A 37 18.777 -2.690 47.236 1.00 13.13 C +ATOM 298 CD2 PHE A 37 20.781 -1.762 46.290 1.00 14.40 C +ATOM 299 CE1 PHE A 37 18.862 -1.818 48.315 1.00 13.42 C +ATOM 300 CE2 PHE A 37 20.883 -0.873 47.348 1.00 13.13 C +ATOM 301 CZ PHE A 37 19.924 -0.895 48.380 1.00 13.74 C +ATOM 302 N ASP A 38 20.521 -6.920 43.955 1.00 13.16 N +ATOM 303 CA ASP A 38 20.202 -8.131 43.230 1.00 14.37 C +ATOM 304 C ASP A 38 20.403 -9.385 44.096 1.00 13.54 C +ATOM 305 O ASP A 38 20.072 -10.495 43.644 1.00 15.17 O +ATOM 306 CB ASP A 38 21.123 -8.207 41.992 1.00 15.08 C +ATOM 307 CG ASP A 38 20.883 -9.429 41.121 1.00 18.39 C +ATOM 308 OD1 ASP A 38 19.730 -9.587 40.671 1.00 21.80 O +ATOM 309 OD2 ASP A 38 21.841 -10.209 40.873 1.00 21.66 O +ATOM 310 N ARG A 39 20.965 -9.249 45.290 1.00 12.41 N +ATOM 311 CA ARG A 39 21.084 -10.431 46.179 1.00 13.36 C +ATOM 312 C ARG A 39 19.715 -11.021 46.462 1.00 14.19 C +ATOM 313 O ARG A 39 18.722 -10.282 46.626 1.00 14.31 O +ATOM 314 CB ARG A 39 21.703 -10.054 47.525 1.00 13.04 C +ATOM 315 CG ARG A 39 23.195 -9.728 47.441 1.00 13.07 C +ATOM 316 CD ARG A 39 23.757 -9.113 48.716 1.00 15.81 C +ATOM 317 NE ARG A 39 23.399 -9.842 49.949 1.00 17.48 N +ATOM 318 CZ ARG A 39 24.051 -9.697 51.123 1.00 20.62 C +ATOM 319 NH1 ARG A 39 25.165 -8.938 51.255 1.00 22.63 N +ATOM 320 NH2 ARG A 39 23.643 -10.397 52.168 1.00 23.02 N +ATOM 321 N ASP A 40 19.655 -12.355 46.577 1.00 14.10 N +ATOM 322 CA ASP A 40 18.344 -12.964 46.872 1.00 14.15 C +ATOM 323 C ASP A 40 17.777 -12.544 48.228 1.00 14.63 C +ATOM 324 O ASP A 40 16.565 -12.595 48.387 1.00 15.44 O +ATOM 325 CB ASP A 40 18.426 -14.494 46.792 1.00 14.20 C +ATOM 326 CG ASP A 40 19.106 -15.087 47.987 1.00 17.00 C +ATOM 327 OD1 ASP A 40 20.345 -15.185 48.018 1.00 17.44 O +ATOM 328 OD2 ASP A 40 18.430 -15.465 48.978 1.00 17.77 O +ATOM 329 N ASP A 41 18.615 -12.123 49.158 1.00 13.32 N +ATOM 330 CA ASP A 41 18.164 -11.703 50.487 1.00 14.43 C +ATOM 331 C ASP A 41 17.954 -10.174 50.586 1.00 13.81 C +ATOM 332 O ASP A 41 17.775 -9.650 51.697 1.00 15.63 O +ATOM 333 CB ASP A 41 19.135 -12.201 51.588 1.00 14.57 C +ATOM 334 CG ASP A 41 20.558 -11.685 51.427 1.00 17.67 C +ATOM 335 OD1 ASP A 41 20.880 -11.015 50.436 1.00 16.34 O +ATOM 336 OD2 ASP A 41 21.380 -12.049 52.305 1.00 21.36 O +ATOM 337 N VAL A 42 17.998 -9.506 49.428 1.00 13.85 N +ATOM 338 CA VAL A 42 17.732 -8.053 49.331 1.00 13.68 C +ATOM 339 C VAL A 42 16.623 -7.874 48.317 1.00 13.36 C +ATOM 340 O VAL A 42 15.523 -7.435 48.687 1.00 14.63 O +ATOM 341 CB VAL A 42 19.014 -7.255 48.946 1.00 13.41 C +ATOM 342 CG1 VAL A 42 18.634 -5.732 48.854 1.00 13.99 C +ATOM 343 CG2 VAL A 42 20.114 -7.445 50.008 1.00 14.35 C +ATOM 344 N ALA A 43 16.871 -8.230 47.075 1.00 13.21 N +ATOM 345 CA ALA A 43 15.796 -8.490 46.127 1.00 12.85 C +ATOM 346 C ALA A 43 14.900 -7.290 45.889 1.00 13.95 C +ATOM 347 O ALA A 43 13.679 -7.326 46.075 1.00 14.92 O +ATOM 348 CB ALA A 43 14.920 -9.734 46.612 1.00 14.26 C +ATOM 349 N LEU A 44 15.517 -6.206 45.497 1.00 12.86 N +ATOM 350 CA LEU A 44 14.780 -4.998 45.088 1.00 13.73 C +ATOM 351 C LEU A 44 15.172 -4.609 43.663 1.00 14.04 C +ATOM 352 O LEU A 44 16.100 -3.796 43.449 1.00 14.54 O +ATOM 353 CB LEU A 44 15.024 -3.865 46.077 1.00 13.54 C +ATOM 354 CG LEU A 44 14.418 -4.121 47.455 1.00 13.46 C +ATOM 355 CD1 LEU A 44 15.002 -3.213 48.542 1.00 16.41 C +ATOM 356 CD2 LEU A 44 12.872 -3.962 47.416 1.00 14.89 C +ATOM 357 N GLU A 45 14.490 -5.164 42.674 1.00 15.40 N +ATOM 358 CA GLU A 45 14.912 -5.041 41.277 1.00 16.06 C +ATOM 359 C GLU A 45 14.984 -3.586 40.819 1.00 15.77 C +ATOM 360 O GLU A 45 15.951 -3.206 40.128 1.00 15.46 O +ATOM 361 CB GLU A 45 14.025 -5.878 40.349 1.00 17.45 C +ATOM 362 CG GLU A 45 14.511 -5.892 38.915 1.00 23.64 C +ATOM 363 CD GLU A 45 13.824 -6.966 38.093 1.00 31.95 C +ATOM 364 OE1 GLU A 45 12.860 -7.627 38.589 1.00 32.12 O +ATOM 365 OE2 GLU A 45 14.264 -7.158 36.935 1.00 36.75 O +ATOM 366 N GLY A 46 13.994 -2.771 41.183 1.00 14.42 N +ATOM 367 CA GLY A 46 14.009 -1.380 40.699 1.00 15.23 C +ATOM 368 C GLY A 46 15.204 -0.632 41.273 1.00 14.38 C +ATOM 369 O GLY A 46 15.725 0.291 40.630 1.00 15.06 O +ATOM 370 N VAL A 47 15.623 -0.978 42.487 1.00 13.28 N +ATOM 371 CA VAL A 47 16.798 -0.323 43.094 1.00 12.84 C +ATOM 372 C VAL A 47 18.066 -0.796 42.386 1.00 14.47 C +ATOM 373 O VAL A 47 18.961 0.030 42.059 1.00 13.66 O +ATOM 374 CB VAL A 47 16.878 -0.558 44.612 1.00 13.04 C +ATOM 375 CG1 VAL A 47 18.058 0.221 45.216 1.00 14.44 C +ATOM 376 CG2 VAL A 47 15.551 -0.206 45.343 1.00 14.09 C +ATOM 377 N CYS A 48 18.167 -2.083 42.096 1.00 15.13 N +ATOM 378 CA CYS A 48 19.307 -2.554 41.324 1.00 16.44 C +ATOM 379 C CYS A 48 19.372 -1.806 39.996 1.00 15.48 C +ATOM 380 O CYS A 48 20.455 -1.364 39.581 1.00 15.57 O +ATOM 381 CB CYS A 48 19.142 -4.045 41.092 1.00 17.24 C +ATOM 382 SG CYS A 48 20.302 -4.750 39.946 1.00 24.41 S +ATOM 383 N HIS A 49 18.258 -1.660 39.290 1.00 14.71 N +ATOM 384 CA HIS A 49 18.310 -1.081 37.955 1.00 16.62 C +ATOM 385 C HIS A 49 18.705 0.411 38.064 1.00 15.95 C +ATOM 386 O HIS A 49 19.504 0.906 37.255 1.00 15.89 O +ATOM 387 CB HIS A 49 16.945 -1.185 37.227 1.00 19.58 C +ATOM 388 CG AHIS A 49 16.992 -0.616 35.846 0.50 21.38 C +ATOM 389 ND1AHIS A 49 17.727 -1.198 34.833 0.50 25.42 N +ATOM 390 CD2AHIS A 49 16.463 0.515 35.326 0.50 26.70 C +ATOM 391 CE1AHIS A 49 17.614 -0.471 33.736 0.50 26.60 C +ATOM 392 NE2AHIS A 49 16.855 0.577 34.011 0.50 26.91 N +ATOM 393 CG BHIS A 49 16.573 -2.575 36.792 0.50 22.51 C +ATOM 394 ND1BHIS A 49 17.505 -3.536 36.460 0.50 26.87 N +ATOM 395 CD2BHIS A 49 15.360 -3.152 36.605 0.50 26.41 C +ATOM 396 CE1BHIS A 49 16.885 -4.653 36.116 0.50 27.92 C +ATOM 397 NE2BHIS A 49 15.584 -4.446 36.190 0.50 26.85 N +ATOM 398 N PHE A 50 18.219 1.103 39.093 1.00 15.03 N +ATOM 399 CA PHE A 50 18.558 2.523 39.303 1.00 14.98 C +ATOM 400 C PHE A 50 20.067 2.665 39.424 1.00 14.05 C +ATOM 401 O PHE A 50 20.690 3.474 38.753 1.00 14.60 O +ATOM 402 CB PHE A 50 17.886 3.004 40.589 1.00 14.77 C +ATOM 403 CG PHE A 50 18.183 4.449 40.951 1.00 14.33 C +ATOM 404 CD1 PHE A 50 17.567 5.504 40.259 1.00 17.43 C +ATOM 405 CD2 PHE A 50 19.042 4.736 41.957 1.00 15.73 C +ATOM 406 CE1 PHE A 50 17.848 6.849 40.606 1.00 18.80 C +ATOM 407 CE2 PHE A 50 19.332 6.083 42.292 1.00 16.35 C +ATOM 408 CZ PHE A 50 18.717 7.113 41.620 1.00 17.58 C +ATOM 409 N PHE A 51 20.679 1.828 40.225 1.00 14.14 N +ATOM 410 CA PHE A 51 22.141 1.963 40.405 1.00 14.10 C +ATOM 411 C PHE A 51 22.964 1.440 39.237 1.00 14.70 C +ATOM 412 O PHE A 51 24.036 1.999 38.927 1.00 15.28 O +ATOM 413 CB PHE A 51 22.553 1.335 41.749 1.00 12.69 C +ATOM 414 CG PHE A 51 22.063 2.103 42.937 1.00 13.73 C +ATOM 415 CD1 PHE A 51 22.376 3.454 43.088 1.00 15.13 C +ATOM 416 CD2 PHE A 51 21.307 1.484 43.952 1.00 13.85 C +ATOM 417 CE1 PHE A 51 21.939 4.166 44.198 1.00 15.05 C +ATOM 418 CE2 PHE A 51 20.872 2.216 45.057 1.00 14.61 C +ATOM 419 CZ PHE A 51 21.171 3.533 45.182 1.00 15.88 C +ATOM 420 N ARG A 52 22.529 0.358 38.591 1.00 16.06 N +ATOM 421 CA ARG A 52 23.248 -0.115 37.407 1.00 17.20 C +ATOM 422 C ARG A 52 23.269 0.942 36.300 1.00 16.66 C +ATOM 423 O ARG A 52 24.306 1.175 35.653 1.00 17.84 O +ATOM 424 CB ARG A 52 22.676 -1.458 36.932 1.00 19.03 C +ATOM 425 CG ARG A 52 22.977 -2.521 37.945 1.00 24.13 C +ATOM 426 CD ARG A 52 22.834 -3.906 37.362 1.00 31.50 C +ATOM 427 NE ARG A 52 23.900 -4.248 36.416 1.00 36.58 N +ATOM 428 CZ ARG A 52 23.898 -5.370 35.708 1.00 38.91 C +ATOM 429 NH1 ARG A 52 22.890 -6.228 35.851 1.00 40.04 N +ATOM 430 NH2 ARG A 52 24.879 -5.626 34.847 1.00 38.97 N +ATOM 431 N GLU A 53 22.154 1.635 36.098 1.00 16.07 N +ATOM 432 CA GLU A 53 22.086 2.737 35.118 1.00 16.97 C +ATOM 433 C GLU A 53 23.045 3.858 35.514 1.00 16.54 C +ATOM 434 O GLU A 53 23.737 4.404 34.659 1.00 17.21 O +ATOM 435 CB GLU A 53 20.652 3.235 35.001 1.00 18.55 C +ATOM 436 CG GLU A 53 19.779 2.219 34.233 1.00 25.15 C +ATOM 437 CD GLU A 53 20.393 1.848 32.875 1.00 32.16 C +ATOM 438 OE1 GLU A 53 20.732 2.777 32.099 1.00 35.40 O +ATOM 439 OE2 GLU A 53 20.592 0.635 32.614 1.00 36.08 O +ATOM 440 N LEU A 54 23.132 4.184 36.807 1.00 15.08 N +ATOM 441 CA LEU A 54 24.131 5.185 37.262 1.00 14.44 C +ATOM 442 C LEU A 54 25.562 4.722 37.050 1.00 14.40 C +ATOM 443 O LEU A 54 26.429 5.533 36.712 1.00 15.16 O +ATOM 444 CB LEU A 54 23.869 5.558 38.716 1.00 14.40 C +ATOM 445 CG LEU A 54 22.619 6.421 38.909 1.00 15.51 C +ATOM 446 CD1 LEU A 54 22.371 6.634 40.336 1.00 19.63 C +ATOM 447 CD2 LEU A 54 22.834 7.767 38.235 1.00 22.84 C +ATOM 448 N ALA A 55 25.850 3.431 37.217 1.00 14.20 N +ATOM 449 CA ALA A 55 27.217 2.938 36.943 1.00 14.20 C +ATOM 450 C ALA A 55 27.571 3.230 35.471 1.00 14.59 C +ATOM 451 O ALA A 55 28.676 3.711 35.141 1.00 13.91 O +ATOM 452 CB ALA A 55 27.313 1.451 37.247 1.00 15.39 C +ATOM 453 N GLU A 56 26.618 3.011 34.570 1.00 14.28 N +ATOM 454 CA GLU A 56 26.860 3.276 33.170 1.00 15.62 C +ATOM 455 C GLU A 56 27.045 4.775 32.923 1.00 15.50 C +ATOM 456 O GLU A 56 27.974 5.174 32.212 1.00 16.26 O +ATOM 457 CB GLU A 56 25.650 2.795 32.400 1.00 17.29 C +ATOM 458 CG GLU A 56 25.734 3.088 30.922 1.00 22.95 C +ATOM 459 CD GLU A 56 24.552 2.529 30.149 1.00 32.24 C +ATOM 460 OE1 GLU A 56 24.067 1.432 30.486 1.00 34.43 O +ATOM 461 OE2 GLU A 56 24.092 3.208 29.225 1.00 33.92 O +ATOM 462 N GLU A 57 26.205 5.604 33.530 1.00 15.49 N +ATOM 463 CA GLU A 57 26.343 7.064 33.359 1.00 16.32 C +ATOM 464 C GLU A 57 27.710 7.573 33.838 1.00 15.10 C +ATOM 465 O GLU A 57 28.319 8.470 33.201 1.00 16.01 O +ATOM 466 CB GLU A 57 25.220 7.798 34.069 1.00 17.58 C +ATOM 467 CG GLU A 57 23.845 7.496 33.420 1.00 21.22 C +ATOM 468 CD GLU A 57 23.889 7.580 31.885 1.00 30.22 C +ATOM 469 OE1 GLU A 57 24.062 8.709 31.380 1.00 32.92 O +ATOM 470 OE2 GLU A 57 23.771 6.529 31.179 1.00 31.70 O +ATOM 471 N LYS A 58 28.202 7.064 34.962 1.00 13.31 N +ATOM 472 CA LYS A 58 29.479 7.553 35.456 1.00 13.30 C +ATOM 473 C LYS A 58 30.613 7.090 34.552 1.00 13.97 C +ATOM 474 O LYS A 58 31.581 7.837 34.331 1.00 14.38 O +ATOM 475 CB LYS A 58 29.709 7.125 36.912 1.00 13.38 C +ATOM 476 CG LYS A 58 28.678 7.678 37.890 1.00 14.20 C +ATOM 477 CD LYS A 58 28.622 9.200 37.756 1.00 18.42 C +ATOM 478 CE LYS A 58 27.438 9.744 38.472 1.00 24.93 C +ATOM 479 NZ LYS A 58 27.176 11.178 38.156 1.00 22.96 N +ATOM 480 N ARG A 59 30.545 5.861 34.037 1.00 13.63 N +ATOM 481 CA ARG A 59 31.599 5.395 33.130 1.00 15.94 C +ATOM 482 C ARG A 59 31.621 6.255 31.878 1.00 15.74 C +ATOM 483 O ARG A 59 32.685 6.657 31.428 1.00 16.10 O +ATOM 484 CB ARG A 59 31.348 3.923 32.801 1.00 16.82 C +ATOM 485 CG ARG A 59 32.435 3.394 31.921 1.00 21.04 C +ATOM 486 CD ARG A 59 32.171 2.020 31.320 1.00 24.33 C +ATOM 487 NE ARG A 59 30.776 1.810 30.948 1.00 28.28 N +ATOM 488 CZ ARG A 59 30.216 2.129 29.787 1.00 33.51 C +ATOM 489 NH1 ARG A 59 30.912 2.708 28.796 1.00 34.41 N +ATOM 490 NH2 ARG A 59 28.921 1.848 29.617 1.00 34.60 N +ATOM 491 N GLU A 60 30.441 6.555 31.348 1.00 15.92 N +ATOM 492 CA GLU A 60 30.324 7.428 30.179 1.00 15.61 C +ATOM 493 C GLU A 60 30.910 8.813 30.461 1.00 15.67 C +ATOM 494 O GLU A 60 31.629 9.346 29.590 1.00 16.53 O +ATOM 495 CB GLU A 60 28.872 7.540 29.763 1.00 16.87 C +ATOM 496 CG GLU A 60 28.412 6.226 29.150 1.00 21.17 C +ATOM 497 CD GLU A 60 26.914 6.172 28.930 1.00 27.39 C +ATOM 498 OE1 GLU A 60 26.179 7.086 29.366 1.00 30.10 O +ATOM 499 OE2 GLU A 60 26.469 5.193 28.316 1.00 29.84 O +ATOM 500 N GLY A 61 30.720 9.342 31.664 1.00 14.89 N +ATOM 501 CA GLY A 61 31.308 10.632 32.027 1.00 15.62 C +ATOM 502 C GLY A 61 32.830 10.561 31.990 1.00 15.49 C +ATOM 503 O GLY A 61 33.501 11.455 31.441 1.00 15.44 O +ATOM 504 N ALA A 62 33.403 9.511 32.565 1.00 14.94 N +ATOM 505 CA ALA A 62 34.847 9.293 32.502 1.00 14.32 C +ATOM 506 C ALA A 62 35.333 9.242 31.064 1.00 14.83 C +ATOM 507 O ALA A 62 36.363 9.868 30.736 1.00 15.00 O +ATOM 508 CB ALA A 62 35.217 8.018 33.237 1.00 16.15 C +ATOM 509 N GLU A 63 34.603 8.533 30.191 1.00 14.25 N +ATOM 510 CA GLU A 63 35.002 8.405 28.800 1.00 14.98 C +ATOM 511 C GLU A 63 34.928 9.759 28.085 1.00 14.61 C +ATOM 512 O GLU A 63 35.819 10.081 27.283 1.00 14.96 O +ATOM 513 CB GLU A 63 34.187 7.322 28.095 1.00 16.69 C +ATOM 514 CG GLU A 63 34.554 5.925 28.613 1.00 19.87 C +ATOM 515 CD GLU A 63 33.509 4.867 28.311 1.00 28.63 C +ATOM 516 OE1 GLU A 63 32.414 5.200 27.780 1.00 31.80 O +ATOM 517 OE2 GLU A 63 33.778 3.698 28.663 1.00 29.06 O +ATOM 518 N ARG A 64 33.957 10.577 28.431 1.00 15.55 N +ATOM 519 CA ARG A 64 33.849 11.903 27.805 1.00 15.44 C +ATOM 520 C ARG A 64 35.033 12.775 28.265 1.00 14.84 C +ATOM 521 O ARG A 64 35.637 13.492 27.469 1.00 15.24 O +ATOM 522 CB ARG A 64 32.523 12.522 28.221 1.00 17.25 C +ATOM 523 CG ARG A 64 32.223 13.839 27.565 1.00 23.68 C +ATOM 524 CD ARG A 64 30.747 14.213 27.724 1.00 35.27 C +ATOM 525 NE ARG A 64 29.922 13.805 26.584 1.00 42.45 N +ATOM 526 CZ ARG A 64 29.179 12.697 26.539 1.00 45.84 C +ATOM 527 NH1 ARG A 64 28.451 12.427 25.459 1.00 47.79 N +ATOM 528 NH2 ARG A 64 29.155 11.858 27.566 1.00 48.16 N +ATOM 529 N LEU A 65 35.400 12.695 29.544 1.00 15.56 N +ATOM 530 CA LEU A 65 36.581 13.414 30.044 1.00 14.94 C +ATOM 531 C LEU A 65 37.861 12.986 29.342 1.00 14.76 C +ATOM 532 O LEU A 65 38.699 13.822 28.976 1.00 15.07 O +ATOM 533 CB LEU A 65 36.713 13.250 31.559 1.00 15.64 C +ATOM 534 CG LEU A 65 35.657 14.034 32.341 1.00 16.79 C +ATOM 535 CD1 LEU A 65 35.530 13.384 33.726 1.00 17.43 C +ATOM 536 CD2 LEU A 65 36.066 15.500 32.407 1.00 19.43 C +ATOM 537 N LEU A 66 38.000 11.678 29.114 1.00 14.17 N +ATOM 538 CA LEU A 66 39.189 11.149 28.440 1.00 13.54 C +ATOM 539 C LEU A 66 39.247 11.608 26.978 1.00 13.89 C +ATOM 540 O LEU A 66 40.330 11.973 26.474 1.00 14.05 O +ATOM 541 CB LEU A 66 39.206 9.622 28.536 1.00 14.45 C +ATOM 542 CG LEU A 66 39.551 9.145 29.946 1.00 13.81 C +ATOM 543 CD1 LEU A 66 39.147 7.681 30.102 1.00 15.97 C +ATOM 544 CD2 LEU A 66 41.037 9.324 30.194 1.00 14.84 C +ATOM 545 N LYS A 67 38.115 11.619 26.312 1.00 14.32 N +ATOM 546 CA LYS A 67 38.069 12.097 24.917 1.00 14.97 C +ATOM 547 C LYS A 67 38.485 13.560 24.881 1.00 15.03 C +ATOM 548 O LYS A 67 39.299 13.937 24.043 1.00 16.00 O +ATOM 549 CB LYS A 67 36.652 11.925 24.378 1.00 15.73 C +ATOM 550 CG LYS A 67 36.542 12.384 22.971 1.00 20.86 C +ATOM 551 CD LYS A 67 35.168 12.173 22.440 1.00 25.27 C +ATOM 552 CE LYS A 67 35.040 12.680 21.010 1.00 32.63 C +ATOM 553 NZ LYS A 67 33.616 12.511 20.560 1.00 35.37 N +ATOM 554 N MET A 68 38.009 14.333 25.842 1.00 13.70 N +ATOM 555 CA MET A 68 38.361 15.753 25.922 1.00 15.10 C +ATOM 556 C MET A 68 39.857 15.950 26.208 1.00 15.24 C +ATOM 557 O MET A 68 40.532 16.811 25.596 1.00 16.11 O +ATOM 558 CB MET A 68 37.507 16.439 26.985 1.00 15.47 C +ATOM 559 CG MET A 68 37.785 17.978 27.034 1.00 18.45 C +ATOM 560 SD MET A 68 39.167 18.335 28.188 1.00 21.63 S +ATOM 561 CE MET A 68 38.375 17.968 29.766 1.00 21.96 C +ATOM 562 N GLN A 69 40.417 15.154 27.115 1.00 14.38 N +ATOM 563 CA GLN A 69 41.841 15.202 27.421 1.00 14.72 C +ATOM 564 C GLN A 69 42.625 15.055 26.113 1.00 14.95 C +ATOM 565 O GLN A 69 43.551 15.854 25.822 1.00 15.90 O +ATOM 566 CB GLN A 69 42.178 14.063 28.417 1.00 15.37 C +ATOM 567 CG GLN A 69 43.633 14.005 28.890 1.00 16.38 C +ATOM 568 CD GLN A 69 43.947 15.036 29.974 1.00 16.97 C +ATOM 569 OE1 GLN A 69 44.085 16.244 29.674 1.00 19.03 O +ATOM 570 NE2 GLN A 69 44.105 14.567 31.220 1.00 18.80 N +ATOM 571 N ASN A 70 42.300 14.038 25.310 1.00 14.30 N +ATOM 572 CA ASN A 70 43.005 13.867 24.042 1.00 15.08 C +ATOM 573 C ASN A 70 42.716 14.993 23.028 1.00 14.32 C +ATOM 574 O ASN A 70 43.655 15.405 22.283 1.00 14.61 O +ATOM 575 CB ASN A 70 42.670 12.514 23.433 1.00 15.69 C +ATOM 576 CG ASN A 70 43.538 11.408 23.966 1.00 16.53 C +ATOM 577 OD1 ASN A 70 44.593 11.624 24.586 1.00 19.85 O +ATOM 578 ND2 ASN A 70 43.095 10.184 23.713 1.00 15.85 N +ATOM 579 N GLN A 71 41.483 15.485 22.984 1.00 14.07 N +ATOM 580 CA GLN A 71 41.186 16.604 22.053 1.00 15.39 C +ATOM 581 C GLN A 71 42.066 17.799 22.365 1.00 15.55 C +ATOM 582 O GLN A 71 42.467 18.515 21.421 1.00 16.43 O +ATOM 583 CB GLN A 71 39.722 17.025 22.115 1.00 15.99 C +ATOM 584 CG GLN A 71 38.792 16.034 21.472 1.00 18.27 C +ATOM 585 CD GLN A 71 37.327 16.381 21.633 1.00 23.51 C +ATOM 586 OE1 GLN A 71 36.524 16.151 20.730 1.00 30.45 O +ATOM 587 NE2 GLN A 71 36.975 16.931 22.776 1.00 26.11 N +ATOM 588 N ARG A 72 42.396 17.996 23.646 1.00 14.27 N +ATOM 589 CA ARG A 72 43.172 19.192 24.037 1.00 14.95 C +ATOM 590 C ARG A 72 44.678 18.947 23.972 1.00 15.78 C +ATOM 591 O ARG A 72 45.480 19.874 24.163 1.00 17.01 O +ATOM 592 CB ARG A 72 42.784 19.668 25.428 1.00 14.72 C +ATOM 593 CG ARG A 72 41.363 20.174 25.554 1.00 15.98 C +ATOM 594 CD ARG A 72 41.111 21.437 24.735 1.00 16.91 C +ATOM 595 NE ARG A 72 42.005 22.568 25.031 1.00 16.38 N +ATOM 596 CZ ARG A 72 41.810 23.464 26.016 1.00 17.72 C +ATOM 597 NH1 ARG A 72 40.797 23.347 26.874 1.00 17.64 N +ATOM 598 NH2 ARG A 72 42.683 24.470 26.181 1.00 17.73 N +ATOM 599 N GLY A 73 45.100 17.719 23.722 1.00 15.69 N +ATOM 600 CA GLY A 73 46.510 17.416 23.717 1.00 16.61 C +ATOM 601 C GLY A 73 47.125 17.035 25.045 1.00 16.34 C +ATOM 602 O GLY A 73 48.357 16.937 25.167 1.00 17.87 O +ATOM 603 N GLY A 74 46.283 16.827 26.068 1.00 16.92 N +ATOM 604 CA GLY A 74 46.748 16.312 27.357 1.00 16.67 C +ATOM 605 C GLY A 74 46.905 14.781 27.288 1.00 16.21 C +ATOM 606 O GLY A 74 46.544 14.139 26.287 1.00 17.61 O +ATOM 607 N ARG A 75 47.460 14.228 28.351 1.00 16.77 N +ATOM 608 CA ARG A 75 47.788 12.823 28.328 1.00 15.89 C +ATOM 609 C ARG A 75 47.074 12.132 29.467 1.00 16.18 C +ATOM 610 O ARG A 75 47.297 12.456 30.634 1.00 16.38 O +ATOM 611 CB ARG A 75 49.291 12.634 28.369 1.00 17.77 C +ATOM 612 CG ARG A 75 49.929 13.195 27.051 1.00 21.62 C +ATOM 613 CD ARG A 75 49.557 12.369 25.785 1.00 23.17 C +ATOM 614 NE ARG A 75 50.092 12.945 24.521 1.00 24.09 N +ATOM 615 CZ ARG A 75 49.311 13.474 23.581 1.00 24.17 C +ATOM 616 NH1 ARG A 75 47.970 13.528 23.752 1.00 23.85 N +ATOM 617 NH2 ARG A 75 49.871 13.938 22.464 1.00 26.88 N +ATOM 618 N ALA A 76 46.232 11.165 29.102 1.00 15.46 N +ATOM 619 CA ALA A 76 45.518 10.357 30.108 1.00 14.82 C +ATOM 620 C ALA A 76 46.502 9.587 30.955 1.00 15.36 C +ATOM 621 O ALA A 76 47.434 8.963 30.451 1.00 16.97 O +ATOM 622 CB ALA A 76 44.630 9.354 29.436 1.00 16.16 C +ATOM 623 N LEU A 77 46.285 9.664 32.249 1.00 15.36 N +ATOM 624 CA LEU A 77 47.075 8.865 33.185 1.00 16.69 C +ATOM 625 C LEU A 77 46.110 8.212 34.135 1.00 17.34 C +ATOM 626 O LEU A 77 45.303 8.911 34.765 1.00 19.66 O +ATOM 627 CB LEU A 77 48.066 9.740 33.939 1.00 18.79 C +ATOM 628 CG LEU A 77 49.281 10.163 33.113 1.00 22.58 C +ATOM 629 CD1 LEU A 77 50.156 11.092 33.986 1.00 25.60 C +ATOM 630 CD2 LEU A 77 50.093 8.976 32.600 1.00 25.29 C +ATOM 631 N PHE A 78 46.176 6.888 34.220 1.00 15.13 N +ATOM 632 CA PHE A 78 45.268 6.133 35.069 1.00 16.07 C +ATOM 633 C PHE A 78 45.927 5.722 36.381 1.00 15.86 C +ATOM 634 O PHE A 78 47.099 5.420 36.408 1.00 17.85 O +ATOM 635 CB PHE A 78 44.801 4.911 34.296 1.00 14.90 C +ATOM 636 CG PHE A 78 43.957 5.270 33.101 1.00 15.20 C +ATOM 637 CD1 PHE A 78 42.633 5.699 33.265 1.00 16.89 C +ATOM 638 CD2 PHE A 78 44.504 5.279 31.830 1.00 17.19 C +ATOM 639 CE1 PHE A 78 41.860 6.064 32.129 1.00 18.61 C +ATOM 640 CE2 PHE A 78 43.761 5.640 30.716 1.00 15.35 C +ATOM 641 CZ PHE A 78 42.449 5.992 30.853 1.00 16.24 C +ATOM 642 N GLN A 79 45.144 5.745 37.438 1.00 15.82 N +ATOM 643 CA GLN A 79 45.619 5.268 38.745 1.00 16.99 C +ATOM 644 C GLN A 79 44.794 4.106 39.224 1.00 16.14 C +ATOM 645 O GLN A 79 43.728 3.812 38.657 1.00 17.15 O +ATOM 646 CB GLN A 79 45.546 6.391 39.785 1.00 18.68 C +ATOM 647 CG GLN A 79 46.355 7.633 39.368 1.00 21.46 C +ATOM 648 CD GLN A 79 47.839 7.393 39.172 1.00 25.76 C +ATOM 649 OE1 GLN A 79 48.445 6.437 39.729 1.00 27.72 O +ATOM 650 NE2 GLN A 79 48.476 8.306 38.408 1.00 29.44 N +ATOM 651 N ASP A 80 45.257 3.427 40.297 1.00 16.12 N +ATOM 652 CA ASP A 80 44.407 2.362 40.816 1.00 16.74 C +ATOM 653 C ASP A 80 43.022 2.902 41.128 1.00 18.28 C +ATOM 654 O ASP A 80 42.818 4.106 41.480 1.00 18.93 O +ATOM 655 CB ASP A 80 44.982 1.734 42.100 1.00 17.44 C +ATOM 656 CG ASP A 80 46.470 1.286 41.989 1.00 18.11 C +ATOM 657 OD1 ASP A 80 46.917 0.650 40.962 1.00 15.48 O +ATOM 658 OD2 ASP A 80 47.257 1.572 42.946 1.00 28.23 O +ATOM 659 N LEU A 81 42.021 2.036 41.010 1.00 18.12 N +ATOM 660 CA LEU A 81 40.658 2.384 41.383 1.00 18.48 C +ATOM 661 C LEU A 81 40.343 1.781 42.744 1.00 18.59 C +ATOM 662 O LEU A 81 40.282 0.540 42.854 1.00 18.73 O +ATOM 663 CB LEU A 81 39.612 1.852 40.407 1.00 21.65 C +ATOM 664 CG LEU A 81 39.318 2.399 39.049 1.00 24.60 C +ATOM 665 CD1 LEU A 81 37.915 1.869 38.710 1.00 24.42 C +ATOM 666 CD2 LEU A 81 39.357 3.935 39.062 1.00 23.91 C +ATOM 667 N GLN A 82 40.198 2.626 43.754 1.00 17.47 N +ATOM 668 CA GLN A 82 39.834 2.202 45.096 1.00 18.03 C +ATOM 669 C GLN A 82 38.522 1.439 45.087 1.00 16.75 C +ATOM 670 O GLN A 82 37.577 1.828 44.400 1.00 16.95 O +ATOM 671 CB GLN A 82 39.613 3.425 45.992 1.00 20.65 C +ATOM 672 CG GLN A 82 40.738 3.883 46.868 1.00 29.81 C +ATOM 673 CD GLN A 82 40.152 4.579 48.131 1.00 36.38 C +ATOM 674 OE1 GLN A 82 39.320 5.488 48.018 1.00 36.92 O +ATOM 675 NE2 GLN A 82 40.534 4.103 49.317 1.00 38.94 N +ATOM 676 N LYS A 83 38.483 0.338 45.805 1.00 17.19 N +ATOM 677 CA LYS A 83 37.234 -0.368 46.022 1.00 16.40 C +ATOM 678 C LYS A 83 36.168 0.534 46.688 1.00 16.15 C +ATOM 679 O LYS A 83 36.498 1.478 47.402 1.00 17.02 O +ATOM 680 CB LYS A 83 37.482 -1.645 46.848 1.00 17.35 C +ATOM 681 CG LYS A 83 37.675 -1.480 48.306 1.00 18.48 C +ATOM 682 CD LYS A 83 37.803 -2.844 48.949 1.00 20.73 C +ATOM 683 CE LYS A 83 37.874 -2.707 50.454 1.00 23.91 C +ATOM 684 NZ LYS A 83 38.012 -4.071 51.094 1.00 27.35 N +ATOM 685 N PRO A 84 34.886 0.238 46.461 1.00 14.67 N +ATOM 686 CA PRO A 84 33.853 1.042 47.131 1.00 14.97 C +ATOM 687 C PRO A 84 33.935 0.998 48.640 1.00 15.93 C +ATOM 688 O PRO A 84 34.512 0.059 49.228 1.00 17.39 O +ATOM 689 CB PRO A 84 32.544 0.420 46.618 1.00 15.37 C +ATOM 690 CG PRO A 84 32.965 -0.207 45.278 1.00 14.79 C +ATOM 691 CD PRO A 84 34.319 -0.788 45.579 1.00 15.02 C +ATOM 692 N SER A 85 33.323 1.996 49.264 1.00 17.24 N +ATOM 693 CA SER A 85 33.497 2.236 50.705 1.00 19.16 C +ATOM 694 C SER A 85 32.791 1.192 51.580 1.00 19.36 C +ATOM 695 O SER A 85 33.115 1.059 52.749 1.00 21.15 O +ATOM 696 CB SER A 85 32.956 3.628 51.067 1.00 19.41 C +ATOM 697 OG SER A 85 31.529 3.675 50.954 1.00 26.33 O +ATOM 698 N GLN A 86 31.837 0.445 51.013 1.00 18.10 N +ATOM 699 CA GLN A 86 31.101 -0.603 51.742 1.00 17.54 C +ATOM 700 C GLN A 86 31.025 -1.863 50.891 1.00 16.80 C +ATOM 701 O GLN A 86 31.093 -1.786 49.689 1.00 16.08 O +ATOM 702 CB GLN A 86 29.658 -0.135 52.076 1.00 17.55 C +ATOM 703 CG AGLN A 86 29.677 1.142 52.928 0.50 17.46 C +ATOM 704 CD AGLN A 86 28.318 1.749 53.202 0.50 18.66 C +ATOM 705 OE1AGLN A 86 28.183 2.973 53.250 0.50 20.41 O +ATOM 706 NE2AGLN A 86 27.309 0.898 53.391 0.50 18.69 N +ATOM 707 CG BGLN A 86 29.580 1.066 52.971 0.50 19.51 C +ATOM 708 CD BGLN A 86 30.067 0.762 54.366 0.50 22.69 C +ATOM 709 OE1BGLN A 86 30.094 -0.397 54.793 0.50 26.74 O +ATOM 710 NE2BGLN A 86 30.449 1.806 55.098 0.50 25.24 N +ATOM 711 N ASP A 87 30.879 -3.017 51.548 1.00 16.71 N +ATOM 712 CA ASP A 87 30.574 -4.269 50.867 1.00 16.64 C +ATOM 713 C ASP A 87 29.086 -4.583 50.846 1.00 17.33 C +ATOM 714 O ASP A 87 28.630 -5.308 49.966 1.00 16.81 O +ATOM 715 CB ASP A 87 31.294 -5.433 51.562 1.00 16.98 C +ATOM 716 CG ASP A 87 32.817 -5.307 51.482 1.00 19.21 C +ATOM 717 OD1 ASP A 87 33.357 -4.854 50.448 1.00 18.03 O +ATOM 718 OD2 ASP A 87 33.472 -5.684 52.473 1.00 23.90 O +ATOM 719 N GLU A 88 28.382 -4.109 51.874 1.00 16.40 N +ATOM 720 CA GLU A 88 26.905 -4.273 51.975 1.00 18.02 C +ATOM 721 C GLU A 88 26.351 -2.877 52.188 1.00 16.92 C +ATOM 722 O GLU A 88 26.966 -2.075 52.883 1.00 18.17 O +ATOM 723 CB GLU A 88 26.571 -5.143 53.191 1.00 18.68 C +ATOM 724 CG GLU A 88 27.161 -6.565 53.148 1.00 22.64 C +ATOM 725 CD GLU A 88 27.102 -7.296 54.507 1.00 26.00 C +ATOM 726 OE1 GLU A 88 26.189 -7.024 55.306 1.00 34.98 O +ATOM 727 OE2 GLU A 88 27.992 -8.136 54.760 1.00 35.53 O +ATOM 728 N TRP A 89 25.175 -2.582 51.631 1.00 15.83 N +ATOM 729 CA TRP A 89 24.719 -1.208 51.536 1.00 15.64 C +ATOM 730 C TRP A 89 23.447 -0.894 52.314 1.00 16.34 C +ATOM 731 O TRP A 89 22.949 0.232 52.230 1.00 17.18 O +ATOM 732 CB TRP A 89 24.545 -0.844 50.072 1.00 15.25 C +ATOM 733 CG TRP A 89 25.871 -0.866 49.308 1.00 14.97 C +ATOM 734 CD1 TRP A 89 26.363 -1.896 48.542 1.00 14.42 C +ATOM 735 CD2 TRP A 89 26.858 0.180 49.278 1.00 14.57 C +ATOM 736 NE1 TRP A 89 27.607 -1.548 48.046 1.00 14.16 N +ATOM 737 CE2 TRP A 89 27.918 -0.280 48.454 1.00 14.37 C +ATOM 738 CE3 TRP A 89 26.931 1.460 49.852 1.00 15.39 C +ATOM 739 CZ2 TRP A 89 29.065 0.499 48.205 1.00 14.64 C +ATOM 740 CZ3 TRP A 89 28.075 2.239 49.597 1.00 15.77 C +ATOM 741 CH2 TRP A 89 29.115 1.740 48.779 1.00 15.62 C +ATOM 742 N GLY A 90 22.937 -1.847 53.091 1.00 16.10 N +ATOM 743 CA GLY A 90 21.832 -1.539 54.013 1.00 16.23 C +ATOM 744 C GLY A 90 20.495 -1.466 53.278 1.00 15.85 C +ATOM 745 O GLY A 90 20.165 -2.275 52.426 1.00 16.18 O +ATOM 746 N THR A 91 19.677 -0.534 53.722 1.00 15.43 N +ATOM 747 CA THR A 91 18.370 -0.332 53.095 1.00 15.57 C +ATOM 748 C THR A 91 18.464 0.565 51.858 1.00 14.95 C +ATOM 749 O THR A 91 19.500 1.202 51.604 1.00 14.62 O +ATOM 750 CB THR A 91 17.436 0.371 54.094 1.00 16.46 C +ATOM 751 OG1 THR A 91 17.997 1.637 54.447 1.00 17.55 O +ATOM 752 CG2 THR A 91 17.243 -0.500 55.358 1.00 18.20 C +ATOM 753 N THR A 92 17.354 0.674 51.118 1.00 14.79 N +ATOM 754 CA THR A 92 17.323 1.606 50.000 1.00 14.27 C +ATOM 755 C THR A 92 17.619 3.015 50.519 1.00 14.45 C +ATOM 756 O THR A 92 18.298 3.765 49.853 1.00 15.62 O +ATOM 757 CB THR A 92 15.916 1.605 49.341 1.00 14.86 C +ATOM 758 OG1 THR A 92 15.615 0.275 48.926 1.00 13.86 O +ATOM 759 CG2 THR A 92 15.889 2.463 48.114 1.00 16.00 C +ATOM 760 N LEU A 93 17.123 3.358 51.709 1.00 14.63 N +ATOM 761 CA LEU A 93 17.377 4.677 52.282 1.00 15.06 C +ATOM 762 C LEU A 93 18.889 4.879 52.507 1.00 15.05 C +ATOM 763 O LEU A 93 19.424 5.922 52.124 1.00 15.92 O +ATOM 764 CB LEU A 93 16.597 4.843 53.588 1.00 16.01 C +ATOM 765 CG LEU A 93 16.810 6.147 54.320 1.00 18.70 C +ATOM 766 CD1 LEU A 93 16.573 7.372 53.445 1.00 20.91 C +ATOM 767 CD2 LEU A 93 15.895 6.113 55.556 1.00 20.33 C +ATOM 768 N ASP A 94 19.551 3.883 53.112 1.00 14.75 N +ATOM 769 CA ASP A 94 21.014 3.989 53.341 1.00 15.11 C +ATOM 770 C ASP A 94 21.726 4.167 52.003 1.00 15.97 C +ATOM 771 O ASP A 94 22.656 4.983 51.871 1.00 16.45 O +ATOM 772 CB ASP A 94 21.553 2.697 53.971 1.00 16.58 C +ATOM 773 CG ASP A 94 21.059 2.449 55.404 1.00 18.46 C +ATOM 774 OD1 ASP A 94 20.922 3.417 56.175 1.00 22.92 O +ATOM 775 OD2 ASP A 94 20.882 1.259 55.764 1.00 19.12 O +ATOM 776 N ALA A 95 21.306 3.402 50.996 1.00 13.93 N +ATOM 777 CA ALA A 95 21.983 3.443 49.687 1.00 14.12 C +ATOM 778 C ALA A 95 21.779 4.789 49.011 1.00 14.26 C +ATOM 779 O ALA A 95 22.721 5.335 48.434 1.00 15.20 O +ATOM 780 CB ALA A 95 21.483 2.298 48.789 1.00 14.46 C +ATOM 781 N MET A 96 20.552 5.319 49.068 1.00 13.81 N +ATOM 782 CA MET A 96 20.265 6.596 48.443 1.00 14.58 C +ATOM 783 C MET A 96 20.998 7.731 49.146 1.00 14.79 C +ATOM 784 O MET A 96 21.467 8.647 48.477 1.00 15.15 O +ATOM 785 CB MET A 96 18.749 6.837 48.394 1.00 15.14 C +ATOM 786 CG MET A 96 18.335 7.930 47.408 1.00 15.92 C +ATOM 787 SD MET A 96 18.588 7.520 45.669 1.00 17.16 S +ATOM 788 CE MET A 96 17.482 6.141 45.456 1.00 17.98 C +ATOM 789 N LYS A 97 21.140 7.652 50.475 1.00 15.24 N +ATOM 790 CA LYS A 97 21.970 8.640 51.203 1.00 16.75 C +ATOM 791 C LYS A 97 23.427 8.535 50.733 1.00 15.98 C +ATOM 792 O LYS A 97 24.057 9.570 50.479 1.00 18.39 O +ATOM 793 CB LYS A 97 21.899 8.399 52.709 1.00 17.46 C +ATOM 794 CG LYS A 97 20.552 8.854 53.359 1.00 19.14 C +ATOM 795 CD LYS A 97 20.576 8.432 54.818 1.00 27.46 C +ATOM 796 CE LYS A 97 19.335 8.930 55.568 1.00 31.73 C +ATOM 797 NZ LYS A 97 19.264 8.275 56.919 1.00 36.44 N +ATOM 798 N ALA A 98 23.968 7.318 50.594 1.00 15.26 N +ATOM 799 CA ALA A 98 25.366 7.186 50.145 1.00 15.36 C +ATOM 800 C ALA A 98 25.503 7.727 48.731 1.00 15.74 C +ATOM 801 O ALA A 98 26.520 8.360 48.385 1.00 16.20 O +ATOM 802 CB ALA A 98 25.812 5.728 50.216 1.00 16.96 C +ATOM 803 N ALA A 99 24.487 7.529 47.882 1.00 14.96 N +ATOM 804 CA ALA A 99 24.553 7.995 46.513 1.00 15.33 C +ATOM 805 C ALA A 99 24.576 9.507 46.447 1.00 15.77 C +ATOM 806 O ALA A 99 25.320 10.059 45.632 1.00 15.73 O +ATOM 807 CB ALA A 99 23.342 7.469 45.680 1.00 15.99 C +ATOM 808 N ILE A 100 23.744 10.178 47.260 1.00 15.52 N +ATOM 809 CA ILE A 100 23.740 11.632 47.227 1.00 15.33 C +ATOM 810 C ILE A 100 25.070 12.192 47.732 1.00 16.05 C +ATOM 811 O ILE A 100 25.558 13.174 47.173 1.00 16.88 O +ATOM 812 CB ILE A 100 22.499 12.229 47.969 1.00 15.04 C +ATOM 813 CG1AILE A 100 22.159 13.590 47.310 0.50 15.33 C +ATOM 814 CG2AILE A 100 22.603 12.176 49.433 0.50 12.44 C +ATOM 815 CD1AILE A 100 20.805 14.175 47.701 0.50 15.58 C +ATOM 816 CG1BILE A 100 21.221 11.918 47.260 0.50 17.10 C +ATOM 817 CG2BILE A 100 22.715 13.759 48.220 0.50 16.85 C +ATOM 818 CD1BILE A 100 20.039 12.207 48.121 0.50 17.60 C +ATOM 819 N VAL A 101 25.645 11.570 48.754 1.00 15.90 N +ATOM 820 CA VAL A 101 27.003 11.959 49.204 1.00 16.35 C +ATOM 821 C VAL A 101 28.007 11.833 48.059 1.00 16.55 C +ATOM 822 O VAL A 101 28.821 12.739 47.806 1.00 17.24 O +ATOM 823 CB VAL A 101 27.427 11.144 50.431 1.00 16.93 C +ATOM 824 CG1 VAL A 101 28.939 11.372 50.722 1.00 17.30 C +ATOM 825 CG2 VAL A 101 26.578 11.533 51.635 1.00 18.36 C +ATOM 826 N LEU A 102 27.950 10.721 47.350 1.00 15.82 N +ATOM 827 CA LEU A 102 28.840 10.497 46.214 1.00 16.68 C +ATOM 828 C LEU A 102 28.661 11.539 45.130 1.00 16.60 C +ATOM 829 O LEU A 102 29.639 12.157 44.670 1.00 16.66 O +ATOM 830 CB LEU A 102 28.600 9.078 45.665 1.00 17.56 C +ATOM 831 CG LEU A 102 29.378 8.656 44.432 1.00 19.08 C +ATOM 832 CD1 LEU A 102 30.890 8.838 44.615 1.00 24.25 C +ATOM 833 CD2 LEU A 102 29.067 7.192 44.133 1.00 19.08 C +ATOM 834 N GLU A 103 27.412 11.822 44.749 1.00 15.33 N +ATOM 835 CA GLU A 103 27.203 12.804 43.684 1.00 15.66 C +ATOM 836 C GLU A 103 27.598 14.227 44.115 1.00 15.77 C +ATOM 837 O GLU A 103 28.114 14.974 43.278 1.00 16.18 O +ATOM 838 CB GLU A 103 25.720 12.806 43.215 1.00 15.93 C +ATOM 839 CG GLU A 103 25.353 11.484 42.622 1.00 15.49 C +ATOM 840 CD GLU A 103 26.125 11.182 41.349 1.00 18.86 C +ATOM 841 OE1 GLU A 103 26.561 12.094 40.612 1.00 18.32 O +ATOM 842 OE2 GLU A 103 26.303 9.996 41.024 1.00 18.86 O +ATOM 843 N LYS A 104 27.312 14.598 45.365 1.00 15.72 N +ATOM 844 CA LYS A 104 27.780 15.902 45.855 1.00 16.79 C +ATOM 845 C LYS A 104 29.305 15.994 45.766 1.00 17.53 C +ATOM 846 O LYS A 104 29.828 17.062 45.415 1.00 16.87 O +ATOM 847 CB LYS A 104 27.284 16.210 47.247 1.00 18.17 C +ATOM 848 CG LYS A 104 25.789 16.456 47.261 1.00 22.28 C +ATOM 849 CD LYS A 104 25.328 16.541 48.674 1.00 29.96 C +ATOM 850 CE LYS A 104 24.631 17.839 48.861 1.00 34.21 C +ATOM 851 NZ LYS A 104 24.700 18.176 50.288 1.00 34.05 N +ATOM 852 N SER A 105 30.002 14.890 46.043 1.00 16.52 N +ATOM 853 CA SER A 105 31.479 14.930 45.933 1.00 17.50 C +ATOM 854 C SER A 105 31.918 15.088 44.477 1.00 17.26 C +ATOM 855 O SER A 105 32.912 15.814 44.163 1.00 16.30 O +ATOM 856 CB SER A 105 32.132 13.719 46.619 1.00 18.19 C +ATOM 857 OG SER A 105 32.037 12.533 45.817 1.00 23.31 O +ATOM 858 N LEU A 106 31.218 14.442 43.548 1.00 15.68 N +ATOM 859 CA LEU A 106 31.563 14.619 42.143 1.00 16.54 C +ATOM 860 C LEU A 106 31.264 16.050 41.702 1.00 16.38 C +ATOM 861 O LEU A 106 32.065 16.649 41.001 1.00 16.65 O +ATOM 862 CB LEU A 106 30.804 13.633 41.219 1.00 17.30 C +ATOM 863 CG LEU A 106 31.084 12.137 41.308 1.00 20.82 C +ATOM 864 CD1 LEU A 106 30.175 11.429 40.299 1.00 19.44 C +ATOM 865 CD2 LEU A 106 32.567 11.851 40.991 1.00 21.17 C +ATOM 866 N ASN A 107 30.109 16.575 42.123 1.00 15.98 N +ATOM 867 CA ASN A 107 29.729 17.927 41.772 1.00 15.64 C +ATOM 868 C ASN A 107 30.773 18.911 42.312 1.00 15.29 C +ATOM 869 O ASN A 107 31.164 19.824 41.577 1.00 15.57 O +ATOM 870 CB ASN A 107 28.326 18.217 42.311 1.00 14.97 C +ATOM 871 CG ASN A 107 27.702 19.413 41.659 1.00 15.74 C +ATOM 872 OD1 ASN A 107 27.860 19.634 40.471 1.00 18.58 O +ATOM 873 ND2 ASN A 107 26.979 20.181 42.445 1.00 19.05 N +ATOM 874 N GLN A 108 31.219 18.693 43.545 1.00 15.51 N +ATOM 875 CA GLN A 108 32.246 19.605 44.110 1.00 15.51 C +ATOM 876 C GLN A 108 33.523 19.511 43.297 1.00 16.07 C +ATOM 877 O GLN A 108 34.168 20.544 43.035 1.00 15.70 O +ATOM 878 CB GLN A 108 32.534 19.311 45.560 1.00 16.49 C +ATOM 879 CG GLN A 108 33.402 20.450 46.174 1.00 17.75 C +ATOM 880 CD GLN A 108 32.707 21.815 46.091 1.00 20.48 C +ATOM 881 OE1 GLN A 108 31.580 21.982 46.577 1.00 22.66 O +ATOM 882 NE2 GLN A 108 33.352 22.785 45.446 1.00 20.65 N +ATOM 883 N ALA A 109 33.906 18.313 42.846 1.00 15.08 N +ATOM 884 CA ALA A 109 35.109 18.208 42.014 1.00 16.01 C +ATOM 885 C ALA A 109 34.916 18.909 40.671 1.00 16.20 C +ATOM 886 O ALA A 109 35.831 19.562 40.165 1.00 15.94 O +ATOM 887 CB ALA A 109 35.493 16.756 41.827 1.00 15.46 C +ATOM 888 N LEU A 110 33.727 18.819 40.088 1.00 16.53 N +ATOM 889 CA LEU A 110 33.452 19.600 38.854 1.00 17.29 C +ATOM 890 C LEU A 110 33.546 21.116 39.080 1.00 17.60 C +ATOM 891 O LEU A 110 34.143 21.830 38.263 1.00 18.03 O +ATOM 892 CB LEU A 110 32.056 19.301 38.299 1.00 18.48 C +ATOM 893 CG LEU A 110 31.775 17.904 37.780 1.00 18.90 C +ATOM 894 CD1 LEU A 110 30.286 17.792 37.578 1.00 21.07 C +ATOM 895 CD2 LEU A 110 32.498 17.754 36.454 1.00 22.07 C +ATOM 896 N LEU A 111 32.959 21.585 40.179 1.00 17.02 N +ATOM 897 CA LEU A 111 32.997 23.018 40.535 1.00 18.39 C +ATOM 898 C LEU A 111 34.449 23.445 40.758 1.00 18.23 C +ATOM 899 O LEU A 111 34.863 24.559 40.323 1.00 18.87 O +ATOM 900 CB LEU A 111 32.154 23.260 41.800 1.00 18.22 C +ATOM 901 CG LEU A 111 30.643 23.066 41.641 1.00 17.79 C +ATOM 902 CD1 LEU A 111 29.900 23.143 42.977 1.00 20.04 C +ATOM 903 CD2 LEU A 111 30.045 24.032 40.624 1.00 21.59 C +ATOM 904 N ASP A 112 35.230 22.618 41.442 1.00 17.20 N +ATOM 905 CA ASP A 112 36.661 22.940 41.644 1.00 18.27 C +ATOM 906 C ASP A 112 37.383 23.045 40.306 1.00 18.78 C +ATOM 907 O ASP A 112 38.246 23.925 40.103 1.00 19.25 O +ATOM 908 CB ASP A 112 37.331 21.881 42.524 1.00 18.94 C +ATOM 909 CG ASP A 112 36.824 21.862 43.957 1.00 20.93 C +ATOM 910 OD1 ASP A 112 36.161 22.822 44.416 1.00 21.48 O +ATOM 911 OD2 ASP A 112 37.150 20.880 44.648 1.00 25.35 O +ATOM 912 N LEU A 113 37.066 22.142 39.381 1.00 18.52 N +ATOM 913 CA LEU A 113 37.752 22.139 38.088 1.00 19.16 C +ATOM 914 C LEU A 113 37.332 23.351 37.288 1.00 20.08 C +ATOM 915 O LEU A 113 38.147 23.971 36.606 1.00 20.14 O +ATOM 916 CB LEU A 113 37.436 20.846 37.315 1.00 19.91 C +ATOM 917 CG LEU A 113 38.093 20.699 35.935 1.00 21.20 C +ATOM 918 CD1 LEU A 113 39.599 20.881 36.006 1.00 20.99 C +ATOM 919 CD2 LEU A 113 37.716 19.369 35.352 1.00 22.01 C +ATOM 920 N HIS A 114 36.049 23.703 37.377 1.00 20.88 N +ATOM 921 CA HIS A 114 35.560 24.897 36.716 1.00 23.14 C +ATOM 922 C HIS A 114 36.303 26.125 37.263 1.00 23.00 C +ATOM 923 O HIS A 114 36.754 26.967 36.485 1.00 23.03 O +ATOM 924 CB HIS A 114 34.028 25.015 36.847 1.00 24.04 C +ATOM 925 CG HIS A 114 33.441 26.026 35.919 1.00 28.40 C +ATOM 926 ND1 HIS A 114 33.549 27.385 36.149 1.00 30.64 N +ATOM 927 CD2 HIS A 114 32.798 25.892 34.737 1.00 29.96 C +ATOM 928 CE1 HIS A 114 32.981 28.044 35.154 1.00 32.46 C +ATOM 929 NE2 HIS A 114 32.502 27.162 34.292 1.00 34.13 N +ATOM 930 N ALA A 115 36.486 26.197 38.577 1.00 22.65 N +ATOM 931 CA ALA A 115 37.193 27.341 39.183 1.00 22.63 C +ATOM 932 C ALA A 115 38.630 27.387 38.701 1.00 22.94 C +ATOM 933 O ALA A 115 39.164 28.473 38.458 1.00 23.16 O +ATOM 934 CB ALA A 115 37.145 27.268 40.708 1.00 22.39 C +ATOM 935 N LEU A 116 39.267 26.226 38.590 1.00 22.56 N +ATOM 936 CA LEU A 116 40.640 26.138 38.077 1.00 23.06 C +ATOM 937 C LEU A 116 40.688 26.609 36.626 1.00 22.85 C +ATOM 938 O LEU A 116 41.555 27.418 36.254 1.00 24.20 O +ATOM 939 CB LEU A 116 41.195 24.712 38.269 1.00 22.12 C +ATOM 940 CG LEU A 116 42.585 24.389 37.723 1.00 24.04 C +ATOM 941 CD1 LEU A 116 43.667 25.197 38.453 1.00 26.43 C +ATOM 942 CD2 LEU A 116 42.843 22.928 37.873 1.00 23.87 C +ATOM 943 N GLY A 117 39.761 26.115 35.804 1.00 23.38 N +ATOM 944 CA GLY A 117 39.630 26.585 34.408 1.00 23.56 C +ATOM 945 C GLY A 117 39.480 28.089 34.293 1.00 24.91 C +ATOM 946 O GLY A 117 40.160 28.732 33.479 1.00 25.28 O +ATOM 947 N SER A 118 38.616 28.662 35.124 1.00 25.11 N +ATOM 948 CA SER A 118 38.446 30.104 35.148 1.00 26.75 C +ATOM 949 C SER A 118 39.751 30.821 35.568 1.00 27.11 C +ATOM 950 O SER A 118 40.133 31.815 34.938 1.00 28.14 O +ATOM 951 CB SER A 118 37.289 30.479 36.065 1.00 26.71 C +ATOM 952 OG SER A 118 37.053 31.872 36.017 1.00 31.80 O +ATOM 953 N ALA A 119 40.439 30.309 36.590 1.00 27.30 N +ATOM 954 CA ALA A 119 41.738 30.863 37.024 1.00 27.61 C +ATOM 955 C ALA A 119 42.808 30.753 35.922 1.00 27.99 C +ATOM 956 O ALA A 119 43.700 31.619 35.792 1.00 28.84 O +ATOM 957 CB ALA A 119 42.221 30.169 38.311 1.00 28.14 C +ATOM 958 N GLN A 120 42.737 29.669 35.145 1.00 27.19 N +ATOM 959 CA GLN A 120 43.668 29.444 34.031 1.00 27.00 C +ATOM 960 C GLN A 120 43.214 30.097 32.713 1.00 26.55 C +ATOM 961 O GLN A 120 43.900 29.947 31.697 1.00 27.81 O +ATOM 962 CB GLN A 120 43.950 27.939 33.843 1.00 27.41 C +ATOM 963 CG GLN A 120 44.632 27.246 35.035 1.00 29.81 C +ATOM 964 CD GLN A 120 46.078 27.645 35.213 1.00 32.78 C +ATOM 965 OE1 GLN A 120 46.749 28.021 34.242 1.00 32.32 O +ATOM 966 NE2 GLN A 120 46.578 27.575 36.460 1.00 32.63 N +ATOM 967 N ALA A 121 42.092 30.820 32.726 1.00 25.85 N +ATOM 968 CA ALA A 121 41.533 31.449 31.518 1.00 24.87 C +ATOM 969 C ALA A 121 41.391 30.412 30.389 1.00 24.82 C +ATOM 970 O ALA A 121 41.906 30.589 29.266 1.00 24.55 O +ATOM 971 CB ALA A 121 42.396 32.661 31.071 1.00 25.53 C +ATOM 972 N ASP A 122 40.711 29.308 30.706 1.00 23.59 N +ATOM 973 CA ASP A 122 40.505 28.174 29.772 1.00 23.28 C +ATOM 974 C ASP A 122 39.008 28.064 29.470 1.00 23.11 C +ATOM 975 O ASP A 122 38.300 27.250 30.081 1.00 22.91 O +ATOM 976 CB ASP A 122 41.011 26.887 30.441 1.00 22.92 C +ATOM 977 CG ASP A 122 41.173 25.717 29.454 1.00 23.14 C +ATOM 978 OD1 ASP A 122 40.536 25.744 28.371 1.00 21.44 O +ATOM 979 OD2 ASP A 122 41.945 24.773 29.773 1.00 22.32 O +ATOM 980 N PRO A 123 38.486 28.902 28.551 1.00 22.29 N +ATOM 981 CA PRO A 123 37.030 28.861 28.359 1.00 22.56 C +ATOM 982 C PRO A 123 36.537 27.590 27.678 1.00 22.74 C +ATOM 983 O PRO A 123 35.369 27.254 27.828 1.00 23.55 O +ATOM 984 CB PRO A 123 36.755 30.052 27.449 1.00 23.00 C +ATOM 985 CG PRO A 123 38.053 30.272 26.697 1.00 24.60 C +ATOM 986 CD PRO A 123 39.139 29.907 27.676 1.00 22.46 C +ATOM 987 N HIS A 124 37.400 26.901 26.928 1.00 22.28 N +ATOM 988 CA HIS A 124 36.935 25.645 26.336 1.00 22.26 C +ATOM 989 C HIS A 124 36.580 24.649 27.433 1.00 22.76 C +ATOM 990 O HIS A 124 35.537 23.981 27.365 1.00 22.62 O +ATOM 991 CB HIS A 124 37.958 25.016 25.383 1.00 21.91 C +ATOM 992 CG HIS A 124 37.458 23.749 24.770 1.00 23.20 C +ATOM 993 ND1 HIS A 124 37.588 22.523 25.396 1.00 24.66 N +ATOM 994 CD2 HIS A 124 36.790 23.519 23.614 1.00 26.62 C +ATOM 995 CE1 HIS A 124 37.053 21.586 24.630 1.00 23.39 C +ATOM 996 NE2 HIS A 124 36.556 22.162 23.546 1.00 26.51 N +ATOM 997 N LEU A 125 37.448 24.551 28.444 1.00 22.60 N +ATOM 998 CA LEU A 125 37.172 23.694 29.600 1.00 24.21 C +ATOM 999 C LEU A 125 35.884 24.081 30.298 1.00 24.86 C +ATOM 1000 O LEU A 125 35.065 23.234 30.624 1.00 23.85 O +ATOM 1001 CB LEU A 125 38.334 23.710 30.615 1.00 24.24 C +ATOM 1002 CG LEU A 125 38.140 22.833 31.858 1.00 25.54 C +ATOM 1003 CD1 LEU A 125 38.323 21.337 31.510 1.00 24.78 C +ATOM 1004 CD2 LEU A 125 39.085 23.250 32.953 1.00 28.27 C +ATOM 1005 N CYS A 126 35.719 25.374 30.555 1.00 26.08 N +ATOM 1006 CA CYS A 126 34.534 25.828 31.250 1.00 27.83 C +ATOM 1007 C CYS A 126 33.255 25.495 30.480 1.00 28.21 C +ATOM 1008 O CYS A 126 32.279 25.048 31.095 1.00 28.73 O +ATOM 1009 CB CYS A 126 34.651 27.329 31.525 1.00 27.81 C +ATOM 1010 SG CYS A 126 35.836 27.632 32.872 1.00 35.44 S +ATOM 1011 N ASP A 127 33.255 25.689 29.160 1.00 27.68 N +ATOM 1012 CA ASP A 127 32.120 25.303 28.320 1.00 28.65 C +ATOM 1013 C ASP A 127 31.860 23.806 28.370 1.00 28.30 C +ATOM 1014 O ASP A 127 30.707 23.353 28.466 1.00 28.26 O +ATOM 1015 CB ASP A 127 32.380 25.703 26.862 1.00 30.14 C +ATOM 1016 CG ASP A 127 31.236 25.304 25.936 1.00 33.64 C +ATOM 1017 OD1 ASP A 127 30.094 25.756 26.192 1.00 39.57 O +ATOM 1018 OD2 ASP A 127 31.479 24.542 24.963 1.00 38.78 O +ATOM 1019 N PHE A 128 32.935 23.030 28.287 1.00 26.64 N +ATOM 1020 CA PHE A 128 32.825 21.579 28.304 1.00 26.00 C +ATOM 1021 C PHE A 128 32.112 21.105 29.585 1.00 26.55 C +ATOM 1022 O PHE A 128 31.255 20.224 29.554 1.00 25.93 O +ATOM 1023 CB PHE A 128 34.237 20.983 28.207 1.00 24.89 C +ATOM 1024 CG PHE A 128 34.290 19.480 28.399 1.00 26.34 C +ATOM 1025 CD1 PHE A 128 34.097 18.612 27.322 1.00 28.10 C +ATOM 1026 CD2 PHE A 128 34.560 18.938 29.651 1.00 25.22 C +ATOM 1027 CE1 PHE A 128 34.151 17.227 27.497 1.00 26.00 C +ATOM 1028 CE2 PHE A 128 34.632 17.561 29.816 1.00 25.72 C +ATOM 1029 CZ PHE A 128 34.413 16.718 28.727 1.00 24.48 C +ATOM 1030 N LEU A 129 32.469 21.691 30.722 1.00 27.45 N +ATOM 1031 CA LEU A 129 31.895 21.220 31.974 1.00 28.08 C +ATOM 1032 C LEU A 129 30.448 21.657 32.083 1.00 30.15 C +ATOM 1033 O LEU A 129 29.620 20.939 32.634 1.00 28.09 O +ATOM 1034 CB LEU A 129 32.712 21.709 33.175 1.00 28.79 C +ATOM 1035 CG LEU A 129 34.157 21.219 33.316 1.00 28.98 C +ATOM 1036 CD1 LEU A 129 34.800 21.888 34.537 1.00 27.85 C +ATOM 1037 CD2 LEU A 129 34.284 19.688 33.426 1.00 28.70 C +ATOM 1038 N GLU A 130 30.156 22.838 31.561 1.00 32.52 N +ATOM 1039 CA GLU A 130 28.850 23.440 31.747 1.00 36.29 C +ATOM 1040 C GLU A 130 27.857 22.691 30.889 1.00 37.35 C +ATOM 1041 O GLU A 130 26.732 22.388 31.332 1.00 39.44 O +ATOM 1042 CB GLU A 130 28.902 24.948 31.434 1.00 36.05 C +ATOM 1043 CG GLU A 130 29.723 25.763 32.467 1.00 37.37 C +ATOM 1044 CD GLU A 130 29.960 27.216 32.052 1.00 38.17 C +ATOM 1045 OE1 GLU A 130 29.151 27.758 31.271 1.00 41.15 O +ATOM 1046 OE2 GLU A 130 30.947 27.831 32.513 1.00 40.08 O +ATOM 1047 N SER A 131 28.317 22.326 29.694 1.00 38.36 N +ATOM 1048 CA SER A 131 27.542 21.575 28.699 1.00 39.02 C +ATOM 1049 C SER A 131 27.209 20.132 29.091 1.00 38.57 C +ATOM 1050 O SER A 131 26.042 19.704 28.998 1.00 39.26 O +ATOM 1051 CB SER A 131 28.290 21.568 27.360 1.00 39.44 C +ATOM 1052 OG SER A 131 28.134 22.808 26.690 1.00 42.44 O +ATOM 1053 N HIS A 132 28.218 19.376 29.520 1.00 37.14 N +ATOM 1054 CA HIS A 132 28.048 17.928 29.676 1.00 35.85 C +ATOM 1055 C HIS A 132 27.982 17.378 31.100 1.00 33.16 C +ATOM 1056 O HIS A 132 27.672 16.178 31.287 1.00 33.99 O +ATOM 1057 CB HIS A 132 29.142 17.210 28.897 1.00 37.16 C +ATOM 1058 CG HIS A 132 29.391 17.823 27.561 1.00 41.65 C +ATOM 1059 ND1 HIS A 132 28.384 17.995 26.633 1.00 45.80 N +ATOM 1060 CD2 HIS A 132 30.505 18.368 27.019 1.00 44.33 C +ATOM 1061 CE1 HIS A 132 28.874 18.597 25.564 1.00 47.31 C +ATOM 1062 NE2 HIS A 132 30.161 18.829 25.770 1.00 47.33 N +ATOM 1063 N PHE A 133 28.232 18.228 32.098 1.00 28.05 N +ATOM 1064 CA PHE A 133 28.419 17.731 33.447 1.00 24.03 C +ATOM 1065 C PHE A 133 27.653 18.477 34.522 1.00 23.02 C +ATOM 1066 O PHE A 133 26.990 17.861 35.342 1.00 21.01 O +ATOM 1067 CB PHE A 133 29.912 17.736 33.795 1.00 23.79 C +ATOM 1068 CG PHE A 133 30.710 16.681 33.066 1.00 23.35 C +ATOM 1069 CD1 PHE A 133 30.940 15.455 33.659 1.00 25.73 C +ATOM 1070 CD2 PHE A 133 31.207 16.910 31.794 1.00 25.79 C +ATOM 1071 CE1 PHE A 133 31.639 14.461 33.000 1.00 27.28 C +ATOM 1072 CE2 PHE A 133 31.894 15.892 31.117 1.00 26.93 C +ATOM 1073 CZ PHE A 133 32.096 14.672 31.735 1.00 24.32 C +ATOM 1074 N LEU A 134 27.774 19.809 34.553 1.00 21.92 N +ATOM 1075 CA LEU A 134 27.208 20.565 35.685 1.00 20.65 C +ATOM 1076 C LEU A 134 25.706 20.424 35.752 1.00 19.24 C +ATOM 1077 O LEU A 134 25.160 20.235 36.853 1.00 18.57 O +ATOM 1078 CB LEU A 134 27.558 22.063 35.607 1.00 21.18 C +ATOM 1079 CG LEU A 134 29.039 22.438 35.665 1.00 23.82 C +ATOM 1080 CD1 LEU A 134 29.204 23.954 35.698 1.00 28.03 C +ATOM 1081 CD2 LEU A 134 29.652 21.848 36.875 1.00 23.81 C +ATOM 1082 N ASP A 135 25.029 20.530 34.606 1.00 21.20 N +ATOM 1083 CA ASP A 135 23.558 20.424 34.627 1.00 22.31 C +ATOM 1084 C ASP A 135 23.129 19.000 34.907 1.00 20.75 C +ATOM 1085 O ASP A 135 22.152 18.802 35.647 1.00 19.80 O +ATOM 1086 CB ASP A 135 22.868 20.957 33.354 1.00 25.38 C +ATOM 1087 CG ASP A 135 21.348 21.190 33.558 1.00 30.89 C +ATOM 1088 OD1 ASP A 135 20.881 21.622 34.671 1.00 36.79 O +ATOM 1089 OD2 ASP A 135 20.602 20.931 32.588 1.00 37.91 O +ATOM 1090 N GLU A 136 23.866 18.018 34.375 1.00 20.36 N +ATOM 1091 CA GLU A 136 23.520 16.618 34.640 1.00 23.17 C +ATOM 1092 C GLU A 136 23.596 16.335 36.147 1.00 20.04 C +ATOM 1093 O GLU A 136 22.722 15.682 36.718 1.00 19.18 O +ATOM 1094 CB GLU A 136 24.434 15.659 33.864 1.00 23.49 C +ATOM 1095 CG GLU A 136 24.145 15.667 32.355 1.00 29.76 C +ATOM 1096 CD GLU A 136 24.596 14.387 31.610 1.00 32.08 C +ATOM 1097 OE1 GLU A 136 25.657 13.790 31.973 1.00 38.94 O +ATOM 1098 OE2 GLU A 136 23.875 13.978 30.652 1.00 41.25 O +ATOM 1099 N GLU A 137 24.606 16.852 36.821 1.00 18.50 N +ATOM 1100 CA GLU A 137 24.761 16.627 38.238 1.00 17.75 C +ATOM 1101 C GLU A 137 23.637 17.290 39.013 1.00 16.77 C +ATOM 1102 O GLU A 137 23.071 16.690 39.924 1.00 16.63 O +ATOM 1103 CB GLU A 137 26.117 17.121 38.777 1.00 18.79 C +ATOM 1104 CG GLU A 137 27.252 16.191 38.540 1.00 21.21 C +ATOM 1105 CD GLU A 137 26.979 14.765 39.088 1.00 18.49 C +ATOM 1106 OE1 GLU A 137 26.619 14.627 40.272 1.00 21.04 O +ATOM 1107 OE2 GLU A 137 27.147 13.882 38.281 1.00 25.52 O +ATOM 1108 N VAL A 138 23.348 18.563 38.705 1.00 15.31 N +ATOM 1109 CA VAL A 138 22.246 19.210 39.407 1.00 15.39 C +ATOM 1110 C VAL A 138 20.928 18.421 39.245 1.00 14.89 C +ATOM 1111 O VAL A 138 20.197 18.224 40.230 1.00 15.11 O +ATOM 1112 CB VAL A 138 22.076 20.681 38.954 1.00 15.32 C +ATOM 1113 CG1 VAL A 138 20.666 21.243 39.318 1.00 18.11 C +ATOM 1114 CG2 VAL A 138 23.189 21.516 39.593 1.00 17.99 C +ATOM 1115 N LYS A 139 20.639 17.988 38.014 1.00 14.33 N +ATOM 1116 CA LYS A 139 19.385 17.233 37.762 1.00 15.70 C +ATOM 1117 C LYS A 139 19.369 15.926 38.570 1.00 16.01 C +ATOM 1118 O LYS A 139 18.351 15.559 39.210 1.00 15.87 O +ATOM 1119 CB LYS A 139 19.214 16.940 36.274 1.00 16.68 C +ATOM 1120 CG LYS A 139 18.736 18.092 35.450 1.00 23.92 C +ATOM 1121 CD LYS A 139 18.678 17.654 34.005 1.00 30.74 C +ATOM 1122 CE LYS A 139 18.688 18.845 33.072 1.00 37.50 C +ATOM 1123 NZ LYS A 139 19.462 18.547 31.818 1.00 40.56 N +ATOM 1124 N LEU A 140 20.503 15.238 38.613 1.00 15.78 N +ATOM 1125 CA LEU A 140 20.580 13.937 39.288 1.00 15.21 C +ATOM 1126 C LEU A 140 20.443 14.110 40.803 1.00 15.84 C +ATOM 1127 O LEU A 140 19.742 13.346 41.483 1.00 14.76 O +ATOM 1128 CB LEU A 140 21.914 13.240 38.945 1.00 16.59 C +ATOM 1129 CG LEU A 140 22.065 11.880 39.638 1.00 15.18 C +ATOM 1130 CD1 LEU A 140 20.928 10.919 39.259 1.00 18.08 C +ATOM 1131 CD2 LEU A 140 23.397 11.296 39.234 1.00 18.58 C +ATOM 1132 N ILE A 141 21.127 15.111 41.352 1.00 13.89 N +ATOM 1133 CA ILE A 141 21.038 15.383 42.781 1.00 14.28 C +ATOM 1134 C ILE A 141 19.588 15.742 43.197 1.00 14.36 C +ATOM 1135 O ILE A 141 19.111 15.286 44.237 1.00 14.33 O +ATOM 1136 CB ILE A 141 22.101 16.417 43.246 1.00 14.10 C +ATOM 1137 CG1 ILE A 141 23.498 15.789 43.029 1.00 15.81 C +ATOM 1138 CG2 ILE A 141 21.891 16.837 44.704 1.00 17.32 C +ATOM 1139 CD1 ILE A 141 24.656 16.813 43.110 1.00 16.54 C +ATOM 1140 N LYS A 142 18.912 16.528 42.350 1.00 13.72 N +ATOM 1141 CA LYS A 142 17.511 16.854 42.613 1.00 14.07 C +ATOM 1142 C LYS A 142 16.655 15.598 42.616 1.00 13.92 C +ATOM 1143 O LYS A 142 15.849 15.434 43.533 1.00 14.34 O +ATOM 1144 CB LYS A 142 17.001 17.851 41.560 1.00 13.64 C +ATOM 1145 CG LYS A 142 15.455 18.162 41.632 1.00 12.91 C +ATOM 1146 CD LYS A 142 15.083 18.770 42.990 1.00 13.53 C +ATOM 1147 CE LYS A 142 13.700 19.464 42.929 1.00 13.65 C +ATOM 1148 NZ LYS A 142 12.534 18.465 42.672 1.00 14.83 N +ATOM 1149 N LYS A 143 16.846 14.723 41.637 1.00 13.86 N +ATOM 1150 CA LYS A 143 16.110 13.444 41.604 1.00 14.57 C +ATOM 1151 C LYS A 143 16.379 12.611 42.854 1.00 14.81 C +ATOM 1152 O LYS A 143 15.461 12.068 43.477 1.00 14.57 O +ATOM 1153 CB LYS A 143 16.477 12.664 40.361 1.00 16.75 C +ATOM 1154 CG LYS A 143 15.713 11.346 40.269 1.00 20.40 C +ATOM 1155 CD LYS A 143 16.031 10.627 38.976 1.00 28.65 C +ATOM 1156 CE LYS A 143 15.396 11.326 37.748 1.00 33.01 C +ATOM 1157 NZ LYS A 143 14.033 11.882 38.056 1.00 39.44 N +ATOM 1158 N MET A 144 17.645 12.512 43.260 1.00 14.93 N +ATOM 1159 CA MET A 144 17.952 11.730 44.464 1.00 14.66 C +ATOM 1160 C MET A 144 17.339 12.338 45.695 1.00 14.55 C +ATOM 1161 O MET A 144 16.886 11.641 46.566 1.00 14.66 O +ATOM 1162 CB MET A 144 19.472 11.622 44.663 1.00 14.81 C +ATOM 1163 CG MET A 144 20.113 10.740 43.622 1.00 15.91 C +ATOM 1164 SD MET A 144 21.907 10.651 43.867 1.00 17.39 S +ATOM 1165 CE MET A 144 22.277 9.323 42.745 1.00 16.92 C +ATOM 1166 N GLY A 145 17.317 13.677 45.786 1.00 14.33 N +ATOM 1167 CA GLY A 145 16.691 14.328 46.950 1.00 13.37 C +ATOM 1168 C GLY A 145 15.185 14.023 46.956 1.00 13.62 C +ATOM 1169 O GLY A 145 14.619 13.753 48.031 1.00 14.85 O +ATOM 1170 N ASP A 146 14.574 14.059 45.755 1.00 12.95 N +ATOM 1171 CA ASP A 146 13.134 13.704 45.638 1.00 13.92 C +ATOM 1172 C ASP A 146 12.924 12.268 46.120 1.00 14.86 C +ATOM 1173 O ASP A 146 11.983 12.015 46.908 1.00 14.16 O +ATOM 1174 CB ASP A 146 12.658 13.828 44.205 1.00 13.80 C +ATOM 1175 CG ASP A 146 12.638 15.245 43.659 1.00 15.43 C +ATOM 1176 OD1 ASP A 146 12.779 16.208 44.406 1.00 15.17 O +ATOM 1177 OD2 ASP A 146 12.419 15.347 42.432 1.00 18.30 O +ATOM 1178 N HIS A 147 13.803 11.359 45.687 1.00 13.69 N +ATOM 1179 CA HIS A 147 13.688 9.984 46.156 1.00 13.41 C +ATOM 1180 C HIS A 147 13.866 9.863 47.644 1.00 13.93 C +ATOM 1181 O HIS A 147 13.075 9.130 48.291 1.00 14.14 O +ATOM 1182 CB HIS A 147 14.691 9.053 45.468 1.00 13.88 C +ATOM 1183 CG HIS A 147 14.405 8.783 44.028 1.00 13.34 C +ATOM 1184 ND1 HIS A 147 13.166 8.954 43.443 1.00 15.68 N +ATOM 1185 CD2 HIS A 147 15.224 8.320 43.042 1.00 14.81 C +ATOM 1186 CE1 HIS A 147 13.241 8.653 42.162 1.00 16.92 C +ATOM 1187 NE2 HIS A 147 14.475 8.232 41.899 1.00 17.17 N +ATOM 1188 N LEU A 148 14.872 10.524 48.221 1.00 13.84 N +ATOM 1189 CA LEU A 148 15.089 10.448 49.661 1.00 15.28 C +ATOM 1190 C LEU A 148 13.854 10.916 50.423 1.00 16.21 C +ATOM 1191 O LEU A 148 13.440 10.280 51.383 1.00 15.76 O +ATOM 1192 CB LEU A 148 16.308 11.298 50.092 1.00 17.18 C +ATOM 1193 CG LEU A 148 17.697 10.710 49.896 1.00 21.89 C +ATOM 1194 CD1 LEU A 148 18.757 11.720 50.277 1.00 23.96 C +ATOM 1195 CD2 LEU A 148 17.908 9.443 50.727 1.00 24.73 C +ATOM 1196 N THR A 149 13.223 12.017 49.967 1.00 14.91 N +ATOM 1197 CA THR A 149 12.029 12.501 50.648 1.00 15.38 C +ATOM 1198 C THR A 149 10.895 11.456 50.631 1.00 14.88 C +ATOM 1199 O THR A 149 10.226 11.226 51.629 1.00 15.58 O +ATOM 1200 CB THR A 149 11.635 13.807 50.004 1.00 15.25 C +ATOM 1201 OG1 THR A 149 12.655 14.763 50.332 1.00 14.97 O +ATOM 1202 CG2 THR A 149 10.302 14.289 50.552 1.00 15.39 C +ATOM 1203 N ASN A 150 10.704 10.827 49.491 1.00 15.39 N +ATOM 1204 CA ASN A 150 9.673 9.786 49.366 1.00 14.23 C +ATOM 1205 C ASN A 150 9.983 8.537 50.152 1.00 15.43 C +ATOM 1206 O ASN A 150 9.087 7.971 50.772 1.00 15.93 O +ATOM 1207 CB ASN A 150 9.416 9.484 47.889 1.00 14.50 C +ATOM 1208 CG ASN A 150 8.480 10.515 47.293 1.00 13.46 C +ATOM 1209 OD1 ASN A 150 7.279 10.458 47.559 1.00 13.70 O +ATOM 1210 ND2 ASN A 150 9.028 11.513 46.586 1.00 14.35 N +ATOM 1211 N ILE A 151 11.227 8.084 50.107 1.00 15.37 N +ATOM 1212 CA ILE A 151 11.628 6.943 50.946 1.00 15.99 C +ATOM 1213 C ILE A 151 11.374 7.250 52.395 1.00 16.22 C +ATOM 1214 O ILE A 151 10.773 6.413 53.126 1.00 17.56 O +ATOM 1215 CB ILE A 151 13.105 6.618 50.719 1.00 14.97 C +ATOM 1216 CG1 ILE A 151 13.334 6.079 49.327 1.00 14.86 C +ATOM 1217 CG2 ILE A 151 13.599 5.603 51.807 1.00 17.14 C +ATOM 1218 CD1 ILE A 151 14.778 6.122 48.874 1.00 18.37 C +ATOM 1219 N GLN A 152 11.800 8.426 52.876 1.00 16.55 N +ATOM 1220 CA GLN A 152 11.639 8.805 54.276 1.00 19.41 C +ATOM 1221 C GLN A 152 10.152 8.870 54.650 1.00 20.11 C +ATOM 1222 O GLN A 152 9.773 8.381 55.700 1.00 21.74 O +ATOM 1223 CB AGLN A 152 12.348 10.148 54.535 0.50 18.96 C +ATOM 1224 CG AGLN A 152 13.869 10.047 54.392 0.50 21.73 C +ATOM 1225 CD AGLN A 152 14.594 11.391 54.344 0.50 22.92 C +ATOM 1226 OE1AGLN A 152 14.073 12.394 53.844 0.50 26.14 O +ATOM 1227 NE2AGLN A 152 15.818 11.404 54.852 0.50 25.22 N +ATOM 1228 CB BGLN A 152 12.387 10.107 54.615 0.50 19.14 C +ATOM 1229 CG BGLN A 152 13.920 9.937 54.711 0.50 21.74 C +ATOM 1230 CD BGLN A 152 14.474 9.677 56.127 0.50 23.64 C +ATOM 1231 OE1BGLN A 152 15.607 10.084 56.428 0.50 26.11 O +ATOM 1232 NE2BGLN A 152 13.703 8.994 56.985 0.50 23.72 N +ATOM 1233 N ARG A 153 9.298 9.377 53.775 1.00 19.67 N +ATOM 1234 CA ARG A 153 7.872 9.433 54.134 1.00 20.69 C +ATOM 1235 C ARG A 153 7.265 8.047 54.273 1.00 20.25 C +ATOM 1236 O ARG A 153 6.258 7.874 54.941 1.00 20.96 O +ATOM 1237 CB ARG A 153 7.070 10.334 53.177 1.00 21.70 C +ATOM 1238 CG ARG A 153 6.714 9.796 51.796 1.00 23.39 C +ATOM 1239 CD ARG A 153 5.590 10.627 51.038 1.00 21.87 C +ATOM 1240 NE ARG A 153 5.680 12.058 51.281 1.00 20.95 N +ATOM 1241 CZ ARG A 153 6.263 12.971 50.502 1.00 15.84 C +ATOM 1242 NH1 ARG A 153 6.824 12.631 49.359 1.00 15.96 N +ATOM 1243 NH2 ARG A 153 6.268 14.238 50.856 1.00 17.45 N +ATOM 1244 N LEU A 154 7.883 7.065 53.621 1.00 20.76 N +ATOM 1245 CA LEU A 154 7.365 5.688 53.629 1.00 20.74 C +ATOM 1246 C LEU A 154 7.836 4.806 54.778 1.00 24.57 C +ATOM 1247 O LEU A 154 7.349 3.668 54.941 1.00 24.43 O +ATOM 1248 CB LEU A 154 7.659 5.042 52.277 1.00 20.44 C +ATOM 1249 CG LEU A 154 6.802 5.438 51.091 1.00 18.01 C +ATOM 1250 CD1 LEU A 154 7.394 5.012 49.772 1.00 19.18 C +ATOM 1251 CD2 LEU A 154 5.381 4.787 51.237 1.00 21.74 C +ATOM 1252 N VAL A 155 8.799 5.286 55.543 1.00 26.52 N +ATOM 1253 CA VAL A 155 9.393 4.469 56.598 1.00 30.32 C +ATOM 1254 C VAL A 155 8.496 4.297 57.797 1.00 33.53 C +ATOM 1255 O VAL A 155 8.211 3.155 58.214 1.00 34.41 O +ATOM 1256 CB VAL A 155 10.622 5.117 57.210 1.00 30.30 C +ATOM 1257 CG1 VAL A 155 11.107 4.262 58.401 1.00 30.71 C +ATOM 1258 CG2 VAL A 155 11.714 5.256 56.170 1.00 28.41 C +ATOM 1259 N GLY A 156 8.031 5.449 58.287 1.00 35.97 N +ATOM 1260 CA GLY A 156 7.578 5.667 59.648 1.00 39.25 C +ATOM 1261 C GLY A 156 6.941 4.459 60.260 1.00 40.25 C +ATOM 1262 O GLY A 156 7.468 3.881 61.195 1.00 41.55 O +ATOM 1263 N SER A 157 5.822 4.078 59.657 1.00 41.42 N +ATOM 1264 CA SER A 157 4.997 2.951 60.075 1.00 41.77 C +ATOM 1265 C SER A 157 5.624 1.543 60.136 1.00 41.86 C +ATOM 1266 O SER A 157 5.817 0.961 61.221 1.00 43.27 O +ATOM 1267 CB SER A 157 3.757 2.874 59.159 1.00 42.20 C +ATOM 1268 OG SER A 157 4.012 3.209 57.773 1.00 43.47 O +ATOM 1269 N GLN A 158 5.944 1.029 58.955 1.00 39.48 N +ATOM 1270 CA GLN A 158 6.415 -0.320 58.747 1.00 37.74 C +ATOM 1271 C GLN A 158 7.363 -0.189 57.574 1.00 34.31 C +ATOM 1272 O GLN A 158 6.947 0.065 56.415 1.00 32.92 O +ATOM 1273 CB GLN A 158 5.278 -1.272 58.424 1.00 38.98 C +ATOM 1274 CG GLN A 158 4.179 -0.587 57.644 1.00 43.42 C +ATOM 1275 CD GLN A 158 2.829 -0.729 58.306 1.00 48.92 C +ATOM 1276 OE1 GLN A 158 1.922 -1.377 57.762 1.00 50.75 O +ATOM 1277 NE2 GLN A 158 2.677 -0.130 59.489 1.00 50.30 N +ATOM 1278 N ALA A 159 8.643 -0.295 57.911 1.00 30.67 N +ATOM 1279 CA ALA A 159 9.737 -0.012 56.984 1.00 26.85 C +ATOM 1280 C ALA A 159 9.777 -0.983 55.787 1.00 23.71 C +ATOM 1281 O ALA A 159 10.021 -0.555 54.674 1.00 21.40 O +ATOM 1282 CB ALA A 159 11.065 -0.014 57.742 1.00 28.39 C +ATOM 1283 N GLY A 160 9.549 -2.278 56.015 1.00 21.54 N +ATOM 1284 CA GLY A 160 9.572 -3.238 54.900 1.00 19.26 C +ATOM 1285 C GLY A 160 8.522 -2.908 53.853 1.00 17.40 C +ATOM 1286 O GLY A 160 8.815 -2.908 52.638 1.00 17.86 O +ATOM 1287 N LEU A 161 7.303 -2.621 54.330 1.00 17.64 N +ATOM 1288 CA LEU A 161 6.207 -2.218 53.454 1.00 16.71 C +ATOM 1289 C LEU A 161 6.578 -0.981 52.595 1.00 15.23 C +ATOM 1290 O LEU A 161 6.397 -1.000 51.377 1.00 16.03 O +ATOM 1291 CB LEU A 161 4.916 -1.921 54.260 1.00 16.84 C +ATOM 1292 CG LEU A 161 3.721 -1.308 53.530 1.00 18.87 C +ATOM 1293 CD1 LEU A 161 3.179 -2.287 52.520 1.00 21.79 C +ATOM 1294 CD2 LEU A 161 2.651 -0.960 54.530 1.00 19.84 C +ATOM 1295 N GLY A 162 7.142 0.038 53.250 1.00 16.59 N +ATOM 1296 CA GLY A 162 7.509 1.256 52.511 1.00 16.54 C +ATOM 1297 C GLY A 162 8.602 0.984 51.499 1.00 15.40 C +ATOM 1298 O GLY A 162 8.612 1.540 50.410 1.00 17.22 O +ATOM 1299 N GLU A 163 9.556 0.143 51.886 1.00 15.53 N +ATOM 1300 CA GLU A 163 10.659 -0.177 50.974 1.00 15.33 C +ATOM 1301 C GLU A 163 10.165 -0.906 49.701 1.00 15.47 C +ATOM 1302 O GLU A 163 10.582 -0.633 48.563 1.00 15.74 O +ATOM 1303 CB GLU A 163 11.712 -1.016 51.684 1.00 17.95 C +ATOM 1304 CG GLU A 163 13.047 -0.978 50.932 1.00 22.37 C +ATOM 1305 CD GLU A 163 14.230 -1.460 51.748 1.00 24.52 C +ATOM 1306 OE1 GLU A 163 14.035 -2.109 52.826 1.00 25.67 O +ATOM 1307 OE2 GLU A 163 15.365 -1.237 51.283 1.00 20.75 O +ATOM 1308 N TYR A 164 9.264 -1.870 49.918 1.00 14.92 N +ATOM 1309 CA TYR A 164 8.645 -2.544 48.796 1.00 12.82 C +ATOM 1310 C TYR A 164 7.852 -1.571 47.903 1.00 13.37 C +ATOM 1311 O TYR A 164 7.991 -1.594 46.692 1.00 13.90 O +ATOM 1312 CB TYR A 164 7.724 -3.650 49.332 1.00 13.75 C +ATOM 1313 CG TYR A 164 6.955 -4.400 48.255 1.00 13.50 C +ATOM 1314 CD1 TYR A 164 7.580 -5.354 47.456 1.00 15.03 C +ATOM 1315 CD2 TYR A 164 5.583 -4.175 48.049 1.00 16.28 C +ATOM 1316 CE1 TYR A 164 6.881 -6.087 46.491 1.00 14.29 C +ATOM 1317 CE2 TYR A 164 4.890 -4.858 47.070 1.00 14.90 C +ATOM 1318 CZ TYR A 164 5.523 -5.846 46.304 1.00 14.03 C +ATOM 1319 OH TYR A 164 4.844 -6.550 45.348 1.00 15.52 O +ATOM 1320 N LEU A 165 6.986 -0.757 48.531 1.00 13.93 N +ATOM 1321 CA LEU A 165 6.160 0.166 47.756 1.00 14.71 C +ATOM 1322 C LEU A 165 6.955 1.176 46.931 1.00 13.46 C +ATOM 1323 O LEU A 165 6.613 1.422 45.782 1.00 14.69 O +ATOM 1324 CB LEU A 165 5.156 0.865 48.668 1.00 14.66 C +ATOM 1325 CG LEU A 165 3.989 0.016 49.148 1.00 16.16 C +ATOM 1326 CD1 LEU A 165 3.229 0.750 50.280 1.00 18.21 C +ATOM 1327 CD2 LEU A 165 3.116 -0.374 48.003 1.00 17.61 C +ATOM 1328 N PHE A 166 8.022 1.702 47.531 1.00 14.69 N +ATOM 1329 CA PHE A 166 8.816 2.643 46.768 1.00 14.65 C +ATOM 1330 C PHE A 166 9.483 1.982 45.567 1.00 13.86 C +ATOM 1331 O PHE A 166 9.489 2.523 44.472 1.00 14.10 O +ATOM 1332 CB PHE A 166 9.893 3.254 47.671 1.00 14.63 C +ATOM 1333 CG PHE A 166 10.748 4.257 46.977 1.00 13.80 C +ATOM 1334 CD1 PHE A 166 10.248 5.537 46.754 1.00 16.84 C +ATOM 1335 CD2 PHE A 166 12.035 3.927 46.488 1.00 17.69 C +ATOM 1336 CE1 PHE A 166 10.998 6.483 46.076 1.00 16.82 C +ATOM 1337 CE2 PHE A 166 12.802 4.902 45.809 1.00 18.05 C +ATOM 1338 CZ PHE A 166 12.270 6.174 45.607 1.00 17.51 C +ATOM 1339 N GLU A 167 10.022 0.768 45.772 1.00 14.04 N +ATOM 1340 CA GLU A 167 10.601 0.074 44.661 1.00 14.25 C +ATOM 1341 C GLU A 167 9.607 -0.271 43.545 1.00 13.86 C +ATOM 1342 O GLU A 167 9.917 -0.158 42.366 1.00 15.69 O +ATOM 1343 CB GLU A 167 11.354 -1.170 45.166 1.00 14.24 C +ATOM 1344 CG GLU A 167 12.041 -1.930 44.011 1.00 13.04 C +ATOM 1345 CD GLU A 167 11.230 -3.074 43.407 1.00 13.24 C +ATOM 1346 OE1 GLU A 167 10.240 -3.508 44.071 1.00 15.71 O +ATOM 1347 OE2 GLU A 167 11.547 -3.482 42.282 1.00 15.72 O +ATOM 1348 N ARG A 168 8.380 -0.665 43.938 1.00 13.42 N +ATOM 1349 CA ARG A 168 7.363 -1.045 43.001 1.00 14.58 C +ATOM 1350 C ARG A 168 6.758 0.140 42.273 1.00 13.56 C +ATOM 1351 O ARG A 168 6.522 0.052 41.087 1.00 15.74 O +ATOM 1352 CB ARG A 168 6.217 -1.766 43.735 1.00 14.03 C +ATOM 1353 CG ARG A 168 6.526 -3.186 44.233 1.00 14.20 C +ATOM 1354 CD ARG A 168 6.601 -4.210 43.082 1.00 14.68 C +ATOM 1355 NE ARG A 168 7.985 -4.313 42.552 1.00 13.73 N +ATOM 1356 CZ ARG A 168 8.310 -5.110 41.550 1.00 16.48 C +ATOM 1357 NH1 ARG A 168 7.393 -5.870 40.940 1.00 17.47 N +ATOM 1358 NH2 ARG A 168 9.579 -5.197 41.164 1.00 17.50 N +ATOM 1359 N LEU A 169 6.551 1.247 42.996 1.00 14.30 N +ATOM 1360 CA LEU A 169 5.723 2.329 42.452 1.00 15.24 C +ATOM 1361 C LEU A 169 6.498 3.568 42.004 1.00 15.63 C +ATOM 1362 O LEU A 169 5.945 4.382 41.251 1.00 16.11 O +ATOM 1363 CB LEU A 169 4.614 2.732 43.454 1.00 15.88 C +ATOM 1364 CG LEU A 169 3.635 1.602 43.867 1.00 14.68 C +ATOM 1365 CD1 LEU A 169 2.588 2.156 44.845 1.00 18.54 C +ATOM 1366 CD2 LEU A 169 2.950 1.024 42.662 1.00 17.57 C +ATOM 1367 N THR A 170 7.753 3.721 42.437 1.00 15.89 N +ATOM 1368 CA THR A 170 8.566 4.826 41.940 1.00 16.86 C +ATOM 1369 C THR A 170 9.657 4.316 41.003 1.00 16.50 C +ATOM 1370 O THR A 170 9.830 4.852 39.943 1.00 18.11 O +ATOM 1371 CB THR A 170 9.162 5.604 43.072 1.00 14.84 C +ATOM 1372 OG1 THR A 170 8.104 6.280 43.782 1.00 16.93 O +ATOM 1373 CG2 THR A 170 10.143 6.707 42.580 1.00 18.21 C +ATOM 1374 N LEU A 171 10.359 3.247 41.393 1.00 17.73 N +ATOM 1375 CA LEU A 171 11.515 2.856 40.596 1.00 19.32 C +ATOM 1376 C LEU A 171 11.153 1.868 39.494 1.00 21.76 C +ATOM 1377 O LEU A 171 11.916 1.833 38.499 1.00 25.09 O +ATOM 1378 CB LEU A 171 12.621 2.297 41.484 1.00 18.43 C +ATOM 1379 CG LEU A 171 13.157 3.209 42.571 1.00 19.26 C +ATOM 1380 CD1 LEU A 171 14.125 2.482 43.527 1.00 20.70 C +ATOM 1381 CD2 LEU A 171 13.800 4.482 41.997 1.00 20.40 C +TER 1382 LEU A 171 +HETATM 1383 S SO4 A1172 49.754 28.325 24.553 1.00 46.93 S +HETATM 1384 O1 SO4 A1172 49.912 28.490 23.099 1.00 46.85 O +HETATM 1385 O2 SO4 A1172 49.346 26.958 24.862 1.00 48.38 O +HETATM 1386 O3 SO4 A1172 51.028 28.550 25.244 1.00 47.82 O +HETATM 1387 O4 SO4 A1172 48.788 29.282 25.106 1.00 47.83 O +HETATM 1388 CD CD A1173 48.999 -0.012 41.994 0.50 24.20 CD +HETATM 1389 CD CD A1174 29.604 29.676 29.753 0.33 68.78 CD +HETATM 1390 CD CD A1175 24.204 5.551 28.545 1.00 53.23 CD +HETATM 1391 CD CD A1176 50.869 26.172 34.946 1.00 61.88 CD +HETATM 1392 CD CD A1177 21.677 1.391 29.647 1.00 98.81 CD +HETATM 1393 CD CD A1178 8.742 12.612 36.249 0.50 47.44 CD +HETATM 1394 CD CD A1179 10.374 18.243 39.252 0.20 24.35 CD +HETATM 1395 O HOH A2001 47.793 27.515 29.829 1.00 37.21 O +HETATM 1396 O HOH A2002 50.950 22.991 20.357 1.00 33.75 O +HETATM 1397 O HOH A2003 55.549 17.094 24.414 1.00 46.44 O +HETATM 1398 O HOH A2004 50.071 29.083 18.951 1.00 47.95 O +HETATM 1399 O HOH A2005 46.198 33.541 29.761 1.00 47.22 O +HETATM 1400 O HOH A2006 53.584 23.163 17.704 1.00 47.40 O +HETATM 1401 O HOH A2007 48.650 23.757 41.115 1.00 44.36 O +HETATM 1402 O HOH A2008 14.906 7.028 30.975 1.00 58.41 O +HETATM 1403 O HOH A2009 16.456 8.854 29.943 1.00 54.09 O +HETATM 1404 O HOH A2010 43.722 22.616 20.939 1.00 18.40 O +HETATM 1405 O HOH A2011 49.932 26.109 21.029 1.00 34.07 O +HETATM 1406 O HOH A2012 49.759 27.133 31.297 1.00 47.17 O +HETATM 1407 O HOH A2013 53.056 13.843 29.254 1.00 38.02 O +HETATM 1408 O HOH A2014 16.211 -17.073 54.924 1.00 46.94 O +HETATM 1409 O HOH A2015 42.871 24.988 22.401 1.00 16.35 O +HETATM 1410 O HOH A2016 43.793 10.229 41.103 1.00 40.85 O +HETATM 1411 O HOH A2017 38.072 16.091 44.139 1.00 41.36 O +HETATM 1412 O HOH A2018 49.090 20.502 38.926 1.00 45.15 O +HETATM 1413 O HOH A2019 16.137 4.389 32.842 1.00 56.30 O +HETATM 1414 O HOH A2020 19.488 8.296 33.483 1.00 42.33 O +HETATM 1415 O HOH A2021 46.214 23.786 40.514 1.00 49.37 O +HETATM 1416 O HOH A2022 45.264 31.352 29.640 1.00 35.74 O +HETATM 1417 O HOH A2023 41.915 7.014 45.650 1.00 43.81 O +HETATM 1418 O HOH A2024 51.006 23.619 28.853 1.00 42.39 O +HETATM 1419 O HOH A2025 31.254 8.970 48.617 1.00 30.35 O +HETATM 1420 O HOH A2026 53.427 12.765 33.602 1.00 46.39 O +HETATM 1421 O HOH A2027 50.699 24.862 32.387 1.00 33.26 O +HETATM 1422 O HOH A2028 49.663 17.458 34.182 1.00 27.66 O +HETATM 1423 O HOH A2029 36.691 -5.827 56.857 1.00 49.12 O +HETATM 1424 O HOH A2030 30.169 9.390 53.632 1.00 41.65 O +HETATM 1425 O HOH A2031 14.072 1.178 59.392 1.00 47.33 O +HETATM 1426 O HOH A2032 49.583 27.529 38.684 1.00 54.30 O +HETATM 1427 O HOH A2033 21.098 8.624 63.059 1.00 54.61 O +HETATM 1428 O HOH A2034 25.875 13.248 54.820 1.00 45.02 O +HETATM 1429 O HOH A2035 51.393 16.047 28.973 1.00 30.00 O +HETATM 1430 O HOH A2036 17.417 -15.157 53.434 1.00 31.29 O +HETATM 1431 O HOH A2037 39.898 16.721 39.918 1.00 21.73 O +HETATM 1432 O HOH A2038 14.521 4.568 38.333 1.00 32.67 O +HETATM 1433 O HOH A2039 47.823 13.066 36.352 1.00 33.14 O +HETATM 1434 O HOH A2040 48.741 14.899 34.455 1.00 30.25 O +HETATM 1435 O HOH A2041 17.057 4.685 36.199 1.00 37.71 O +HETATM 1436 O HOH A2042 20.874 6.685 35.082 1.00 40.52 O +HETATM 1437 O HOH A2043 41.403 11.253 42.024 1.00 43.16 O +HETATM 1438 O HOH A2044 42.235 18.308 41.201 1.00 41.38 O +HETATM 1439 O HOH A2045 38.979 14.738 41.419 1.00 35.57 O +HETATM 1440 O HOH A2046 45.876 20.231 39.291 1.00 25.40 O +HETATM 1441 O HOH A2047 22.797 11.312 35.321 1.00 38.82 O +HETATM 1442 O HOH A2048 1.753 -0.600 39.274 1.00 53.98 O +HETATM 1443 O HOH A2049 32.701 10.095 24.874 1.00 38.36 O +HETATM 1444 O HOH A2050 40.533 5.526 43.360 1.00 29.60 O +HETATM 1445 O HOH A2051 39.933 9.244 43.246 1.00 48.27 O +HETATM 1446 O HOH A2052 38.256 6.918 43.960 1.00 36.39 O +HETATM 1447 O HOH A2053 34.042 8.700 43.385 1.00 21.17 O +HETATM 1448 O HOH A2054 30.338 13.905 17.097 1.00 60.59 O +HETATM 1449 O HOH A2055 35.014 2.784 44.354 1.00 24.61 O +HETATM 1450 O HOH A2056 33.020 6.729 47.629 1.00 33.18 O +HETATM 1451 O HOH A2057 38.301 8.675 45.684 1.00 33.09 O +HETATM 1452 O HOH A2058 51.849 12.796 31.454 1.00 39.37 O +HETATM 1453 O HOH A2059 37.110 -6.602 42.254 1.00 17.68 O +HETATM 1454 O HOH A2060 33.088 6.232 44.699 1.00 25.89 O +HETATM 1455 O HOH A2061 32.316 4.107 47.551 1.00 19.05 O +HETATM 1456 O HOH A2062 36.266 -3.475 54.887 1.00 40.72 O +HETATM 1457 O HOH A2063 28.519 7.573 52.292 1.00 27.06 O +HETATM 1458 O HOH A2064 14.639 2.991 57.251 1.00 32.89 O +HETATM 1459 O HOH A2065 18.476 0.966 58.934 1.00 45.76 O +HETATM 1460 O HOH A2066 27.795 -5.799 45.689 1.00 17.13 O +HETATM 1461 O HOH A2067 31.801 -2.843 47.257 1.00 14.19 O +HETATM 1462 O HOH A2068 12.910 2.570 50.450 1.00 19.76 O +HETATM 1463 O HOH A2069 13.530 1.646 55.031 1.00 31.42 O +HETATM 1464 O HOH A2070 21.883 6.728 60.510 1.00 53.81 O +HETATM 1465 O HOH A2071 24.563 10.465 54.672 1.00 34.65 O +HETATM 1466 O HOH A2072 24.427 14.615 51.787 1.00 41.90 O +HETATM 1467 O HOH A2073 21.070 12.722 53.037 1.00 48.13 O +HETATM 1468 O HOH A2074 26.445 -7.811 46.793 1.00 18.24 O +HETATM 1469 O HOH A2075 33.708 16.941 48.516 1.00 36.21 O +HETATM 1470 O HOH A2076 21.596 -9.461 37.739 1.00 52.64 O +HETATM 1471 O HOH A2077 21.461 -12.662 39.917 1.00 18.07 O +HETATM 1472 O HOH A2078 41.393 22.924 41.791 1.00 45.70 O +HETATM 1473 O HOH A2079 36.011 30.464 42.179 1.00 47.10 O +HETATM 1474 O HOH A2080 39.563 30.245 42.157 1.00 47.30 O +HETATM 1475 O HOH A2081 19.231 -15.979 51.643 1.00 24.32 O +HETATM 1476 O HOH A2082 42.290 28.585 45.150 1.00 57.98 O +HETATM 1477 O HOH A2083 16.835 -7.572 53.092 1.00 43.28 O +HETATM 1478 O HOH A2084 20.602 -8.869 53.911 1.00 46.53 O +HETATM 1479 O HOH A2085 20.832 -13.153 54.695 1.00 33.61 O +HETATM 1480 O HOH A2086 16.826 -10.628 54.178 1.00 37.51 O +HETATM 1481 O HOH A2087 14.471 -8.914 43.239 1.00 26.72 O +HETATM 1482 O HOH A2088 11.156 -7.947 40.856 1.00 35.65 O +HETATM 1483 O HOH A2089 27.648 18.372 22.311 1.00 53.90 O +HETATM 1484 O HOH A2090 14.871 1.918 38.534 1.00 25.91 O +HETATM 1485 O HOH A2091 18.711 12.799 36.394 1.00 30.78 O +HETATM 1486 O HOH A2092 20.452 14.450 32.815 1.00 45.05 O +HETATM 1487 O HOH A2093 19.417 5.643 37.178 1.00 21.15 O +HETATM 1488 O HOH A2094 8.918 11.939 56.374 1.00 40.03 O +HETATM 1489 O HOH A2095 23.704 -8.543 34.618 1.00 57.41 O +HETATM 1490 O HOH A2096 5.527 13.449 55.739 1.00 44.56 O +HETATM 1491 O HOH A2097 11.169 -5.552 56.816 1.00 56.74 O +HETATM 1492 O HOH A2098 28.244 11.118 34.620 1.00 31.48 O +HETATM 1493 O HOH A2099 22.304 4.738 31.987 1.00 40.96 O +HETATM 1494 O HOH A2100 23.441 11.084 30.714 1.00 47.55 O +HETATM 1495 O HOH A2101 3.393 1.294 38.792 1.00 51.75 O +HETATM 1496 O HOH A2102 5.666 5.429 35.840 1.00 58.70 O +HETATM 1497 O HOH A2103 25.440 11.196 36.076 1.00 32.84 O +HETATM 1498 O HOH A2104 10.900 -3.199 38.312 1.00 41.35 O +HETATM 1499 O HOH A2105 28.864 0.742 31.887 1.00 41.75 O +HETATM 1500 O HOH A2106 30.993 3.416 26.301 1.00 46.98 O +HETATM 1501 O HOH A2107 27.843 2.995 27.536 1.00 49.97 O +HETATM 1502 O HOH A2108 30.812 9.068 26.878 1.00 28.51 O +HETATM 1503 O HOH A2109 28.676 12.272 30.078 1.00 47.43 O +HETATM 1504 O HOH A2110 34.177 14.514 25.222 1.00 31.95 O +HETATM 1505 O HOH A2111 42.709 10.811 27.223 1.00 30.74 O +HETATM 1506 O HOH A2112 31.610 12.256 18.872 1.00 51.44 O +HETATM 1507 O HOH A2113 33.887 8.818 19.829 1.00 53.53 O +HETATM 1508 O HOH A2114 35.208 12.238 16.798 1.00 49.08 O +HETATM 1509 O HOH A2115 46.314 10.458 26.357 1.00 20.12 O +HETATM 1510 O HOH A2116 45.940 14.079 21.828 1.00 16.49 O +HETATM 1511 O HOH A2117 34.665 16.267 23.729 1.00 45.70 O +HETATM 1512 O HOH A2118 33.646 16.525 21.131 1.00 43.11 O +HETATM 1513 O HOH A2119 42.637 20.579 19.666 1.00 15.73 O +HETATM 1514 O HOH A2120 37.424 14.997 18.358 1.00 33.40 O +HETATM 1515 O HOH A2121 36.049 18.666 24.044 1.00 44.46 O +HETATM 1516 O HOH A2122 40.605 26.074 23.718 1.00 23.34 O +HETATM 1517 O HOH A2123 44.515 22.392 23.560 1.00 16.32 O +HETATM 1518 O HOH A2124 51.040 17.529 25.777 1.00 33.12 O +HETATM 1519 O HOH A2125 49.308 13.755 31.975 1.00 19.63 O +HETATM 1520 O HOH A2126 52.869 13.647 25.052 1.00 40.71 O +HETATM 1521 O HOH A2127 49.930 9.142 29.192 1.00 26.64 O +HETATM 1522 O HOH A2128 42.640 8.879 35.581 1.00 16.79 O +HETATM 1523 O HOH A2129 46.596 10.187 37.141 1.00 30.90 O +HETATM 1524 O HOH A2130 50.887 8.025 36.890 1.00 47.82 O +HETATM 1525 O HOH A2131 40.291 1.919 49.677 1.00 26.58 O +HETATM 1526 O HOH A2132 43.172 4.279 49.600 1.00 25.38 O +HETATM 1527 O HOH A2133 37.317 0.906 50.939 1.00 41.31 O +HETATM 1528 O HOH A2134 34.808 -1.850 53.445 1.00 39.33 O +HETATM 1529 O HOH A2135 30.130 5.081 49.173 1.00 24.24 O +HETATM 1530 O HOH A2136 30.012 -3.172 54.378 1.00 25.14 O +HETATM 1531 O HOH A2137 29.703 4.889 52.375 1.00 30.58 O +HETATM 1532 O HOH A2138 32.321 -7.800 53.846 1.00 44.37 O +HETATM 1533 O HOH A2139 32.545 -5.434 47.932 1.00 15.16 O +HETATM 1534 O HOH A2140 35.896 -4.867 53.016 1.00 32.01 O +HETATM 1535 O HOH A2141 34.333 -2.259 50.831 1.00 23.22 O +HETATM 1536 O HOH A2142 35.867 -5.718 49.789 1.00 21.11 O +HETATM 1537 O HOH A2143 29.917 -6.169 47.722 1.00 16.52 O +HETATM 1538 O HOH A2144 27.051 -7.583 49.568 1.00 17.23 O +HETATM 1539 O HOH A2145 32.250 -2.763 54.202 1.00 46.37 O +HETATM 1540 O HOH A2146 29.789 -5.654 55.331 1.00 44.91 O +HETATM 1541 O HOH A2147 23.726 -4.224 54.798 1.00 28.00 O +HETATM 1542 O HOH A2148 17.281 2.758 56.891 1.00 26.02 O +HETATM 1543 O HOH A2149 14.633 1.948 52.628 1.00 22.61 O +HETATM 1544 O HOH A2150 23.021 5.487 56.193 1.00 32.34 O +HETATM 1545 O HOH A2151 20.708 0.151 57.888 1.00 28.39 O +HETATM 1546 O HOH A2152 24.318 5.802 53.897 1.00 24.02 O +HETATM 1547 O HOH A2153 19.360 5.411 56.775 1.00 45.05 O +HETATM 1548 O HOH A2154 20.788 2.872 58.970 1.00 43.17 O +HETATM 1549 O HOH A2155 23.461 11.583 52.588 1.00 32.75 O +HETATM 1550 O HOH A2156 21.478 9.942 58.019 1.00 53.29 O +HETATM 1551 O HOH A2157 22.198 7.491 57.701 1.00 56.25 O +HETATM 1552 O HOH A2158 19.480 6.186 59.530 1.00 62.45 O +HETATM 1553 O HOH A2159 28.942 7.726 49.550 1.00 19.55 O +HETATM 1554 O HOH A2160 25.882 8.081 53.539 1.00 29.53 O +HETATM 1555 O HOH A2161 29.713 14.633 49.652 1.00 25.60 O +HETATM 1556 O HOH A2162 34.174 10.667 46.038 1.00 39.04 O +HETATM 1557 O HOH A2163 34.935 16.258 45.843 1.00 26.72 O +HETATM 1558 O HOH A2164 26.716 21.516 38.971 1.00 21.06 O +HETATM 1559 O HOH A2165 30.317 21.144 48.659 1.00 31.44 O +HETATM 1560 O HOH A2166 32.458 25.740 44.893 1.00 29.93 O +HETATM 1561 O HOH A2167 38.575 19.014 40.575 1.00 21.61 O +HETATM 1562 O HOH A2168 33.274 26.794 40.192 1.00 26.34 O +HETATM 1563 O HOH A2169 36.726 20.480 47.210 1.00 40.58 O +HETATM 1564 O HOH A2170 38.526 18.778 43.431 1.00 28.84 O +HETATM 1565 O HOH A2171 39.912 24.969 42.076 1.00 29.40 O +HETATM 1566 O HOH A2172 40.437 21.006 40.280 1.00 26.94 O +HETATM 1567 O HOH A2173 35.353 25.368 43.902 1.00 42.50 O +HETATM 1568 O HOH A2174 33.894 28.749 38.461 1.00 34.57 O +HETATM 1569 O HOH A2175 38.588 30.644 39.903 1.00 30.29 O +HETATM 1570 O HOH A2176 41.134 27.460 41.386 1.00 40.63 O +HETATM 1571 O HOH A2177 38.729 33.285 38.146 1.00 51.84 O +HETATM 1572 O HOH A2178 38.543 33.281 32.638 1.00 49.04 O +HETATM 1573 O HOH A2179 45.466 28.030 39.376 1.00 38.05 O +HETATM 1574 O HOH A2180 49.184 27.985 34.289 1.00 50.15 O +HETATM 1575 O HOH A2181 40.536 27.362 26.178 1.00 21.08 O +HETATM 1576 O HOH A2182 44.074 25.459 31.159 1.00 22.72 O +HETATM 1577 O HOH A2183 38.779 21.548 27.636 1.00 22.88 O +HETATM 1578 O HOH A2184 33.939 23.110 25.243 1.00 31.95 O +HETATM 1579 O HOH A2185 33.339 25.223 23.571 1.00 54.06 O +HETATM 1580 O HOH A2186 27.270 27.219 27.256 0.33 29.56 O +HETATM 1581 O HOH A2187 30.614 30.152 33.838 1.00 63.39 O +HETATM 1582 O HOH A2188 30.154 18.505 23.292 1.00 33.03 O +HETATM 1583 O HOH A2189 26.911 14.603 29.168 1.00 50.90 O +HETATM 1584 O HOH A2190 30.651 20.864 23.711 1.00 35.16 O +HETATM 1585 O HOH A2191 25.487 18.630 31.962 1.00 39.33 O +HETATM 1586 O HOH A2192 19.988 24.113 33.862 1.00 45.05 O +HETATM 1587 O HOH A2193 21.223 13.841 35.266 1.00 25.74 O +HETATM 1588 O HOH A2194 28.148 14.050 35.854 1.00 33.36 O +HETATM 1589 O HOH A2195 15.807 16.022 38.313 1.00 22.86 O +HETATM 1590 O HOH A2196 13.523 15.294 39.824 1.00 26.33 O +HETATM 1591 O HOH A2197 10.612 13.959 41.256 1.00 31.70 O +HETATM 1592 O HOH A2198 10.741 10.231 44.038 1.00 20.03 O +HETATM 1593 O HOH A2199 14.601 7.241 39.231 1.00 26.37 O +HETATM 1594 O HOH A2200 9.847 12.903 53.918 1.00 24.86 O +HETATM 1595 O HOH A2201 12.017 14.122 54.435 1.00 35.31 O +HETATM 1596 O HOH A2202 7.612 14.305 54.252 1.00 44.04 O +HETATM 1597 O HOH A2203 5.275 2.165 55.427 1.00 31.33 O +HETATM 1598 O HOH A2204 8.044 8.115 57.936 1.00 36.80 O +HETATM 1599 O HOH A2205 9.499 1.992 60.501 1.00 51.55 O +HETATM 1600 O HOH A2206 0.000 0.000 57.624 0.25 46.44 O +HETATM 1601 O HOH A2207 9.181 -0.547 60.615 1.00 39.35 O +HETATM 1602 O HOH A2208 8.848 -3.633 58.536 1.00 40.61 O +HETATM 1603 O HOH A2209 6.646 -3.769 56.787 1.00 43.68 O +HETATM 1604 O HOH A2210 10.642 3.536 51.669 1.00 26.12 O +HETATM 1605 O HOH A2211 12.909 0.850 48.048 1.00 18.04 O +HETATM 1606 O HOH A2212 17.483 -3.221 51.313 1.00 27.81 O +HETATM 1607 O HOH A2213 12.828 -4.319 53.583 1.00 39.96 O +HETATM 1608 O HOH A2214 10.442 -6.140 44.948 1.00 15.94 O +HETATM 1609 O HOH A2215 6.894 -2.301 39.527 1.00 42.56 O +HETATM 1610 O HOH A2216 7.282 2.016 39.168 1.00 33.18 O +HETATM 1611 O HOH A2217 3.606 4.075 39.884 1.00 31.87 O +HETATM 1612 O HOH A2218 8.319 8.930 44.203 1.00 21.96 O +HETATM 1613 O HOH A2219 7.442 5.283 37.894 1.00 56.31 O +HETATM 1614 O HOH A2220 11.097 0.059 36.728 1.00 45.67 O +HETATM 1615 O HOH A2221 12.164 2.081 35.532 1.00 53.56 O +HETATM 1616 O HOH A2222 49.072 24.827 26.397 1.00 26.37 O +HETATM 1617 O HOH A2223 47.918 29.996 27.702 1.00 42.71 O +CONECT 84 1391 +CONECT 85 1391 +CONECT 460 1392 +CONECT 461 1390 +CONECT 470 1390 +CONECT 498 1390 +CONECT 499 1390 +CONECT 657 1388 +CONECT 658 1388 +CONECT 1045 1389 +CONECT 1383 1384 1385 1386 1387 +CONECT 1384 1383 +CONECT 1385 1383 +CONECT 1386 1383 +CONECT 1387 1383 +CONECT 1388 657 658 +CONECT 1389 1045 +CONECT 1390 461 470 498 499 +CONECT 1391 84 85 1421 1574 +CONECT 1392 460 +CONECT 1421 1391 +CONECT 1574 1391 +MASTER 858 0 8 5 0 0 9 6 1616 1 22 14 +END diff --git a/test/sascalculator/data/debye_test_files/SASDJP5.pdb b/test/sascalculator/data/debye_test_files/SASDJP5.pdb new file mode 100644 index 0000000000..6c6640bdd1 --- /dev/null +++ b/test/sascalculator/data/debye_test_files/SASDJP5.pdb @@ -0,0 +1,2449 @@ +ATOM 1 N LEU A 564 -9.056 -6.105 0.118 1.00 30.00 A N +ATOM 2 CA LEU A 564 -10.406 -5.571 -0.203 1.00 30.00 A C +ATOM 3 C LEU A 564 -10.801 -6.048 -1.602 1.00 30.00 A C +ATOM 4 O LEU A 564 -9.896 -6.352 -2.395 1.00 30.00 A O +ATOM 5 CB LEU A 564 -10.363 -4.040 -0.127 1.00 30.00 A C +ATOM 6 CG LEU A 564 -10.120 -3.304 -1.446 1.00 30.00 A C +ATOM 7 CD1 LEU A 564 -9.238 -2.084 -1.232 1.00 30.00 A C +ATOM 8 CD2 LEU A 564 -11.434 -2.888 -2.088 1.00 30.00 A C +ATOM 9 N TYR A 565 -12.103 -6.124 -1.884 1.00 30.00 A N +ATOM 10 CA TYR A 565 -12.550 -6.554 -3.234 1.00 30.00 A C +ATOM 11 C TYR A 565 -12.321 -5.395 -4.206 1.00 30.00 A C +ATOM 12 O TYR A 565 -13.257 -4.602 -4.431 1.00 30.00 A O +ATOM 13 CB TYR A 565 -14.011 -7.009 -3.211 1.00 30.00 A C +ATOM 14 CG TYR A 565 -14.798 -6.516 -2.026 1.00 30.00 A C +ATOM 15 CD1 TYR A 565 -15.183 -5.190 -1.932 1.00 30.00 A C +ATOM 16 CD2 TYR A 565 -15.157 -7.371 -0.998 1.00 30.00 A C +ATOM 17 CE1 TYR A 565 -15.906 -4.723 -0.848 1.00 30.00 A C +ATOM 18 CE2 TYR A 565 -15.879 -6.919 0.093 1.00 30.00 A C +ATOM 19 CZ TYR A 565 -16.255 -5.591 0.169 1.00 30.00 A C +ATOM 20 OH TYR A 565 -16.969 -5.130 1.237 1.00 30.00 A O +ATOM 21 N ALA A 566 -11.102 -5.304 -4.750 1.00 30.00 A N +ATOM 22 CA ALA A 566 -10.710 -4.227 -5.690 1.00 30.00 A C +ATOM 23 C ALA A 566 -11.768 -4.076 -6.787 1.00 30.00 A C +ATOM 24 O ALA A 566 -11.644 -4.754 -7.821 1.00 30.00 A O +ATOM 25 CB ALA A 566 -9.351 -4.527 -6.271 1.00 30.00 A C +ATOM 26 N GLN A 567 -12.758 -3.208 -6.558 1.00166.17 A N +ATOM 27 CA GLN A 567 -13.853 -2.977 -7.535 1.00169.75 A C +ATOM 28 C GLN A 567 -14.446 -4.325 -7.959 1.00174.11 A C +ATOM 29 O GLN A 567 -14.798 -5.122 -7.066 1.00175.55 A O +ATOM 30 CB GLN A 567 -13.338 -2.174 -8.731 1.00166.19 A C +ATOM 31 CG GLN A 567 -12.941 -0.751 -8.370 1.00159.85 A C +ATOM 32 CD GLN A 567 -14.008 -0.052 -7.565 1.00154.84 A C +ATOM 33 NE2 GLN A 567 -14.490 1.062 -8.089 1.00151.33 A N +ATOM 34 OE1 GLN A 567 -14.399 -0.502 -6.490 1.00151.23 A O +ATOM 35 N LYS A 568 -14.576 -4.551 -9.271 1.00175.17 A N +ATOM 36 CA LYS A 568 -15.145 -5.821 -9.794 1.00174.74 A C +ATOM 37 C LYS A 568 -14.284 -6.338 -10.953 1.00179.54 A C +ATOM 38 O LYS A 568 -13.050 -6.397 -10.802 1.00182.48 A O +ATOM 39 CB LYS A 568 -16.583 -5.618 -10.290 1.00169.31 A C +ATOM 40 CG LYS A 568 -17.341 -4.426 -9.721 1.00165.42 A C +ATOM 41 CD LYS A 568 -17.814 -4.640 -8.297 1.00162.61 A C +ATOM 42 CE LYS A 568 -19.193 -4.073 -8.034 1.00158.14 A C +ATOM 43 NZ LYS A 568 -20.248 -5.105 -8.174 1.00155.80 A N1+ +ATOM 44 N SER A 569 -14.947 -6.704 -12.055 1.00180.26 A N +ATOM 45 CA SER A 569 -14.344 -7.214 -13.277 1.00176.20 A C +ATOM 46 C SER A 569 -14.705 -6.273 -14.423 1.00179.11 A C +ATOM 47 O SER A 569 -15.830 -5.777 -14.471 1.00183.13 A O +ATOM 48 CB SER A 569 -14.811 -8.626 -13.553 1.00167.96 A C +ATOM 49 OG SER A 569 -14.451 -9.043 -14.862 1.00161.23 A O +ATOM 50 N PRO A 570 -13.782 -5.981 -15.372 1.00179.25 A N +ATOM 51 CA PRO A 570 -14.076 -5.036 -16.449 1.00179.32 A C +ATOM 52 C PRO A 570 -15.164 -5.565 -17.381 1.00181.85 A C +ATOM 53 O PRO A 570 -15.107 -6.707 -17.834 1.00179.69 A O +ATOM 54 CB PRO A 570 -12.731 -4.855 -17.168 1.00176.47 A C +ATOM 55 CG PRO A 570 -11.965 -6.120 -16.851 1.00176.69 A C +ATOM 56 CD PRO A 570 -12.422 -6.536 -15.468 1.00178.51 A C +ATOM 57 N THR A 571 -16.164 -4.713 -17.633 1.00183.72 A N +ATOM 58 CA THR A 571 -17.280 -5.027 -18.510 1.00182.27 A C +ATOM 59 C THR A 571 -16.898 -4.638 -19.939 1.00185.21 A C +ATOM 60 O THR A 571 -17.377 -3.627 -20.451 1.00186.55 A O +ATOM 61 CB THR A 571 -18.557 -4.327 -18.018 1.00178.39 A C +ATOM 62 CG2 THR A 571 -18.988 -4.770 -16.636 1.00174.12 A C +ATOM 63 OG1 THR A 571 -18.339 -2.914 -18.021 1.00178.56 A O +ATOM 64 N THR A 572 -16.037 -5.449 -20.580 1.00186.63 A N +ATOM 65 CA THR A 572 -15.291 -4.989 -21.747 1.00184.79 A C +ATOM 66 C THR A 572 -15.003 -6.096 -22.768 1.00181.58 A C +ATOM 67 O THR A 572 -15.894 -6.865 -23.125 1.00177.99 A O +ATOM 68 CB THR A 572 -13.994 -4.281 -21.330 1.00185.27 A C +ATOM 69 CG2 THR A 572 -14.207 -2.880 -20.799 1.00182.99 A C +ATOM 70 OG1 THR A 572 -13.339 -5.083 -20.347 1.00185.99 A O +ATOM 71 N LEU A 573 -13.735 -6.162 -23.220 1.00178.79 A N +ATOM 72 CA LEU A 573 -13.383 -6.591 -24.569 1.00172.95 A C +ATOM 73 C LEU A 573 -12.061 -7.368 -24.619 1.00169.05 A C +ATOM 74 O LEU A 573 -11.734 -7.934 -25.662 1.00171.09 A O +ATOM 75 CB LEU A 573 -13.291 -5.321 -25.429 1.00172.74 A C +ATOM 76 CG LEU A 573 -13.327 -5.499 -26.948 1.00171.60 A C +ATOM 77 CD1 LEU A 573 -14.757 -5.440 -27.467 1.00168.13 A C +ATOM 78 CD2 LEU A 573 -12.475 -4.439 -27.633 1.00167.13 A C +ATOM 79 N GLN A 574 -11.308 -7.422 -23.508 1.00161.20 A N +ATOM 80 CA GLN A 574 -9.878 -7.712 -23.574 1.00152.51 A C +ATOM 81 C GLN A 574 -9.469 -8.920 -22.726 1.00143.31 A C +ATOM 82 O GLN A 574 -10.298 -9.529 -22.052 1.00143.75 A O +ATOM 83 CB GLN A 574 -9.071 -6.480 -23.154 1.00155.29 A C +ATOM 84 CG GLN A 574 -9.449 -5.932 -21.783 1.00158.76 A C +ATOM 85 CD GLN A 574 -10.553 -4.904 -21.835 1.00160.28 A C +ATOM 86 NE2 GLN A 574 -10.735 -4.197 -20.733 1.00158.31 A N +ATOM 87 OE1 GLN A 574 -11.225 -4.728 -22.849 1.00165.18 A O +ATOM 88 N ARG A 575 -8.163 -9.239 -22.774 1.00132.00 A N +ATOM 89 CA ARG A 575 -7.561 -10.331 -22.022 1.00120.37 A C +ATOM 90 C ARG A 575 -7.176 -9.850 -20.626 1.00113.00 A C +ATOM 91 O ARG A 575 -6.146 -9.200 -20.439 1.00113.22 A O +ATOM 92 CB ARG A 575 -6.343 -10.920 -22.744 1.00118.30 A C +ATOM 93 CG ARG A 575 -5.659 -12.060 -21.998 1.00117.00 A C +ATOM 94 CD ARG A 575 -6.630 -13.058 -21.382 1.00112.62 A C +ATOM 95 NE ARG A 575 -6.102 -14.411 -21.266 1.00110.54 A N +ATOM 96 CZ ARG A 575 -5.670 -14.984 -20.145 1.00110.20 A C +ATOM 97 NH1 ARG A 575 -5.215 -16.225 -20.175 1.00107.29 A N1+ +ATOM 98 NH2 ARG A 575 -5.693 -14.321 -19.001 1.00110.38 A N +ATOM 99 N ILE A 576 -8.014 -10.214 -19.655 1.00101.76 A N +ATOM 100 CA ILE A 576 -7.808 -9.846 -18.267 1.00 96.49 A C +ATOM 101 C ILE A 576 -7.024 -10.959 -17.576 1.00 90.68 A C +ATOM 102 O ILE A 576 -7.204 -12.134 -17.888 1.00 91.92 A O +ATOM 103 CB ILE A 576 -9.160 -9.540 -17.593 1.00 97.73 A C +ATOM 104 CG1 ILE A 576 -10.100 -10.749 -17.624 1.00 96.84 A C +ATOM 105 CG2 ILE A 576 -9.799 -8.320 -18.239 1.00 98.85 A C +ATOM 106 CD1 ILE A 576 -11.455 -10.512 -16.990 1.00 94.96 A C +ATOM 107 N THR A 577 -6.134 -10.568 -16.657 1.00 85.17 A N +ATOM 108 CA THR A 577 -5.293 -11.509 -15.935 1.00 79.91 A C +ATOM 109 C THR A 577 -5.534 -11.362 -14.435 1.00 77.25 A C +ATOM 110 O THR A 577 -6.290 -10.495 -14.005 1.00 79.12 A O +ATOM 111 CB THR A 577 -3.812 -11.339 -16.304 1.00 79.67 A C +ATOM 112 CG2 THR A 577 -3.526 -11.569 -17.772 1.00 78.14 A C +ATOM 113 OG1 THR A 577 -3.386 -10.029 -15.927 1.00 79.15 A O +ATOM 114 N MET A 578 -4.877 -12.223 -13.651 1.00 76.87 A N +ATOM 115 CA MET A 578 -5.039 -12.236 -12.208 1.00 75.79 A C +ATOM 116 C MET A 578 -3.739 -11.794 -11.540 1.00 75.02 A C +ATOM 117 O MET A 578 -2.651 -11.992 -12.080 1.00 73.50 A O +ATOM 118 CB MET A 578 -5.451 -13.625 -11.711 1.00 77.42 A C +ATOM 119 CG MET A 578 -6.879 -13.981 -12.090 1.00 81.63 A C +ATOM 120 SD MET A 578 -7.472 -15.530 -11.367 1.00 83.80 A S +ATOM 121 CE MET A 578 -9.071 -15.005 -10.755 1.00 85.09 A C +ATOM 122 N THR A 579 -3.886 -11.184 -10.359 1.00 72.58 A N +ATOM 123 CA THR A 579 -2.782 -10.593 -9.624 1.00 70.70 A C +ATOM 124 C THR A 579 -2.983 -10.850 -8.133 1.00 71.06 A C +ATOM 125 O THR A 579 -4.113 -10.996 -7.672 1.00 67.34 A O +ATOM 126 CB THR A 579 -2.665 -9.095 -9.936 1.00 69.32 A C +ATOM 127 CG2 THR A 579 -3.881 -8.294 -9.519 1.00 67.13 A C +ATOM 128 OG1 THR A 579 -1.494 -8.599 -9.286 1.00 67.28 A O +ATOM 129 N ASN A 580 -1.876 -10.902 -7.386 1.00 73.95 A N +ATOM 130 CA ASN A 580 -1.956 -11.071 -5.946 1.00 76.13 A C +ATOM 131 C ASN A 580 -1.813 -9.719 -5.250 1.00 74.15 A C +ATOM 132 O ASN A 580 -1.908 -9.649 -4.028 1.00 74.07 A O +ATOM 133 CB ASN A 580 -0.945 -12.094 -5.424 1.00 78.49 A C +ATOM 134 CG ASN A 580 0.492 -11.725 -5.725 1.00 81.86 A C +ATOM 135 ND2 ASN A 580 1.362 -12.719 -5.746 1.00 83.50 A N +ATOM 136 OD1 ASN A 580 0.818 -10.556 -5.928 1.00 85.75 A O +ATOM 137 N SER A 581 -1.571 -8.662 -6.035 1.00 73.90 A N +ATOM 138 CA SER A 581 -1.460 -7.314 -5.500 1.00 75.43 A C +ATOM 139 C SER A 581 -2.801 -6.595 -5.610 1.00 75.61 A C +ATOM 140 O SER A 581 -3.340 -6.435 -6.705 1.00 75.59 A O +ATOM 141 CB SER A 581 -0.356 -6.543 -6.179 1.00 75.11 A C +ATOM 142 OG SER A 581 -0.560 -5.141 -6.055 1.00 77.29 A O +ATOM 143 N VAL A 582 -3.317 -6.157 -4.456 1.00 75.62 A N +ATOM 144 CA VAL A 582 -4.560 -5.408 -4.380 1.00 79.59 A C +ATOM 145 C VAL A 582 -4.391 -4.074 -5.109 1.00 81.01 A C +ATOM 146 O VAL A 582 -5.308 -3.624 -5.793 1.00 80.41 A O +ATOM 147 CB VAL A 582 -5.036 -5.237 -2.920 1.00 81.67 A C +ATOM 148 CG1 VAL A 582 -3.943 -4.706 -2.001 1.00 86.41 A C +ATOM 149 CG2 VAL A 582 -6.298 -4.394 -2.805 1.00 80.47 A C +ATOM 150 N ASP A 583 -3.206 -3.464 -4.977 1.00 84.01 A N +ATOM 151 CA ASP A 583 -2.919 -2.187 -5.612 1.00 87.86 A C +ATOM 152 C ASP A 583 -2.874 -2.355 -7.130 1.00 85.02 A C +ATOM 153 O ASP A 583 -3.325 -1.478 -7.865 1.00 83.01 A O +ATOM 154 CB ASP A 583 -1.629 -1.561 -5.073 1.00 91.08 A C +ATOM 155 CG ASP A 583 -1.820 -0.719 -3.822 1.00 92.56 A C +ATOM 156 OD1 ASP A 583 -2.978 -0.574 -3.366 1.00 89.30 A O +ATOM 157 OD2 ASP A 583 -0.805 -0.210 -3.311 1.00 96.51 A O1- +ATOM 158 N ASP A 584 -2.329 -3.492 -7.577 1.00 83.80 A N +ATOM 159 CA ASP A 584 -2.206 -3.812 -8.990 1.00 81.36 A C +ATOM 160 C ASP A 584 -3.590 -3.835 -9.635 1.00 82.12 A C +ATOM 161 O ASP A 584 -3.761 -3.355 -10.753 1.00 82.55 A O +ATOM 162 CB ASP A 584 -1.483 -5.146 -9.186 1.00 83.74 A C +ATOM 163 CG ASP A 584 -0.942 -5.369 -10.588 1.00 85.19 A C +ATOM 164 OD1 ASP A 584 -1.017 -4.430 -11.407 1.00 84.07 A O +ATOM 165 OD2 ASP A 584 -0.441 -6.484 -10.847 1.00 85.82 A O1- +ATOM 166 N ALA A 585 -4.568 -4.390 -8.908 1.00 82.27 A N +ATOM 167 CA ALA A 585 -5.922 -4.573 -9.407 1.00 83.98 A C +ATOM 168 C ALA A 585 -6.667 -3.242 -9.452 1.00 84.82 A C +ATOM 169 O ALA A 585 -7.485 -3.027 -10.344 1.00 87.78 A O +ATOM 170 CB ALA A 585 -6.655 -5.579 -8.555 1.00 83.27 A C +ATOM 171 N LEU A 586 -6.383 -2.364 -8.481 1.00 88.06 A N +ATOM 172 CA LEU A 586 -7.087 -1.098 -8.337 1.00 87.74 A C +ATOM 173 C LEU A 586 -6.726 -0.157 -9.483 1.00 86.35 A C +ATOM 174 O LEU A 586 -7.586 0.557 -9.996 1.00 85.23 A O +ATOM 175 CB LEU A 586 -6.730 -0.466 -6.986 1.00 88.86 A C +ATOM 176 CG LEU A 586 -7.383 -1.094 -5.754 1.00 90.43 A C +ATOM 177 CD1 LEU A 586 -6.760 -0.549 -4.477 1.00 89.73 A C +ATOM 178 CD2 LEU A 586 -8.888 -0.862 -5.751 1.00 91.55 A C +ATOM 179 N ILE A 587 -5.449 -0.173 -9.878 1.00 87.64 A N +ATOM 180 CA ILE A 587 -4.921 0.762 -10.859 1.00 88.85 A C +ATOM 181 C ILE A 587 -5.207 0.250 -12.271 1.00 89.91 A C +ATOM 182 O ILE A 587 -5.546 1.033 -13.157 1.00 91.77 A O +ATOM 183 CB ILE A 587 -3.420 1.024 -10.603 1.00 88.74 A C +ATOM 184 CG1 ILE A 587 -3.197 1.746 -9.270 1.00 87.35 A C +ATOM 185 CG2 ILE A 587 -2.785 1.778 -11.764 1.00 89.10 A C +ATOM 186 CD1 ILE A 587 -1.775 1.685 -8.755 1.00 84.33 A C +ATOM 187 N ASN A 588 -5.085 -1.068 -12.468 1.00 90.12 A N +ATOM 188 CA ASN A 588 -5.160 -1.659 -13.795 1.00 87.71 A C +ATOM 189 C ASN A 588 -6.498 -2.374 -13.974 1.00 90.61 A C +ATOM 190 O ASN A 588 -6.847 -3.256 -13.192 1.00 89.36 A O +ATOM 191 CB ASN A 588 -3.955 -2.563 -14.074 1.00 86.76 A C +ATOM 192 CG ASN A 588 -2.628 -1.848 -13.916 1.00 87.87 A C +ATOM 193 ND2 ASN A 588 -1.791 -2.337 -13.016 1.00 83.98 A N +ATOM 194 OD1 ASN A 588 -2.354 -0.868 -14.608 1.00 87.75 A O +ATOM 195 N SER A 589 -7.234 -1.977 -15.019 1.00 94.16 A N +ATOM 196 CA SER A 589 -8.546 -2.522 -15.329 1.00 95.34 A C +ATOM 197 C SER A 589 -8.436 -3.986 -15.753 1.00 95.68 A C +ATOM 198 O SER A 589 -9.323 -4.785 -15.460 1.00 95.78 A O +ATOM 199 CB SER A 589 -9.231 -1.698 -16.389 1.00 99.52 A C +ATOM 200 OG SER A 589 -8.353 -1.449 -17.478 1.00104.87 A O +ATOM 201 N THR A 590 -7.327 -4.319 -16.425 1.00 94.02 A N +ATOM 202 CA THR A 590 -7.094 -5.627 -17.019 1.00 94.16 A C +ATOM 203 C THR A 590 -6.644 -6.646 -15.970 1.00 93.53 A C +ATOM 204 O THR A 590 -6.373 -7.799 -16.305 1.00 94.12 A O +ATOM 205 CB THR A 590 -6.050 -5.529 -18.140 1.00 93.88 A C +ATOM 206 CG2 THR A 590 -6.617 -4.970 -19.426 1.00 93.65 A C +ATOM 207 OG1 THR A 590 -4.986 -4.693 -17.682 1.00 95.32 A O +ATOM 208 N LYS A 591 -6.557 -6.217 -14.706 1.00 87.26 A N +ATOM 209 CA LYS A 591 -6.039 -7.077 -13.655 1.00 85.76 A C +ATOM 210 C LYS A 591 -7.077 -7.249 -12.549 1.00 85.00 A C +ATOM 211 O LYS A 591 -7.640 -6.274 -12.054 1.00 86.42 A O +ATOM 212 CB LYS A 591 -4.681 -6.571 -13.160 1.00 85.51 A C +ATOM 213 CG LYS A 591 -3.481 -7.203 -13.852 1.00 84.46 A C +ATOM 214 CD LYS A 591 -2.315 -6.257 -14.050 1.00 84.20 A C +ATOM 215 CE LYS A 591 -1.024 -6.969 -14.399 1.00 82.44 A C +ATOM 216 NZ LYS A 591 -0.463 -7.694 -13.233 1.00 82.89 A N1+ +ATOM 217 N ILE A 592 -7.317 -8.515 -12.188 1.00 83.79 A N +ATOM 218 CA ILE A 592 -8.310 -8.907 -11.201 1.00 81.36 A C +ATOM 219 C ILE A 592 -7.568 -9.442 -9.982 1.00 79.53 A C +ATOM 220 O ILE A 592 -6.675 -10.278 -10.117 1.00 79.17 A O +ATOM 221 CB ILE A 592 -9.266 -9.968 -11.790 1.00 83.31 A C +ATOM 222 CG1 ILE A 592 -10.167 -9.390 -12.884 1.00 84.97 A C +ATOM 223 CG2 ILE A 592 -10.083 -10.646 -10.701 1.00 83.66 A C +ATOM 224 CD1 ILE A 592 -9.515 -9.331 -14.244 1.00 86.86 A C +ATOM 225 N TYR A 593 -7.946 -8.953 -8.797 1.00 76.10 A N +ATOM 226 CA TYR A 593 -7.335 -9.436 -7.571 1.00 76.39 A C +ATOM 227 C TYR A 593 -7.807 -10.862 -7.300 1.00 75.57 A C +ATOM 228 O TYR A 593 -8.996 -11.155 -7.413 1.00 79.06 A O +ATOM 229 CB TYR A 593 -7.640 -8.506 -6.393 1.00 73.73 A C +ATOM 230 CG TYR A 593 -7.095 -9.008 -5.082 1.00 72.79 A C +ATOM 231 CD1 TYR A 593 -5.729 -9.040 -4.847 1.00 71.99 A C +ATOM 232 CD2 TYR A 593 -7.939 -9.484 -4.089 1.00 72.99 A C +ATOM 233 CE1 TYR A 593 -5.212 -9.518 -3.653 1.00 69.19 A C +ATOM 234 CE2 TYR A 593 -7.438 -9.963 -2.888 1.00 69.66 A C +ATOM 235 CZ TYR A 593 -6.070 -9.981 -2.671 1.00 68.97 A C +ATOM 236 OH TYR A 593 -5.555 -10.453 -1.499 1.00 69.08 A O +ATOM 237 N SER A 594 -6.861 -11.744 -6.954 1.00 72.67 A N +ATOM 238 CA SER A 594 -7.183 -13.109 -6.566 1.00 72.94 A C +ATOM 239 C SER A 594 -6.331 -13.538 -5.374 1.00 70.91 A C +ATOM 240 O SER A 594 -5.256 -12.987 -5.139 1.00 72.16 A O +ATOM 241 CB SER A 594 -7.034 -14.069 -7.721 1.00 74.81 A C +ATOM 242 OG SER A 594 -7.484 -15.367 -7.352 1.00 75.52 A O +ATOM 243 N TYR A 595 -6.823 -14.542 -4.640 1.00 66.71 A N +ATOM 244 CA TYR A 595 -6.159 -15.041 -3.446 1.00 67.33 A C +ATOM 245 C TYR A 595 -5.953 -16.553 -3.546 1.00 68.08 A C +ATOM 246 O TYR A 595 -5.675 -17.208 -2.545 1.00 68.31 A O +ATOM 247 CB TYR A 595 -6.949 -14.644 -2.194 1.00 63.90 A C +ATOM 248 CG TYR A 595 -8.445 -14.732 -2.360 1.00 60.89 A C +ATOM 249 CD1 TYR A 595 -9.178 -13.646 -2.813 1.00 60.68 A C +ATOM 250 CD2 TYR A 595 -9.125 -15.911 -2.096 1.00 60.20 A C +ATOM 251 CE1 TYR A 595 -10.550 -13.721 -2.989 1.00 60.70 A C +ATOM 252 CE2 TYR A 595 -10.497 -16.003 -2.265 1.00 60.11 A C +ATOM 253 CZ TYR A 595 -11.212 -14.905 -2.710 1.00 60.49 A C +ATOM 254 OH TYR A 595 -12.564 -14.994 -2.874 1.00 63.10 A O +ATOM 255 N PHE A 596 -6.093 -17.097 -4.761 1.00 69.78 A N +ATOM 256 CA PHE A 596 -5.867 -18.512 -5.011 1.00 70.02 A C +ATOM 257 C PHE A 596 -4.652 -18.670 -5.923 1.00 72.24 A C +ATOM 258 O PHE A 596 -4.782 -18.618 -7.145 1.00 74.04 A O +ATOM 259 CB PHE A 596 -7.115 -19.162 -5.613 1.00 69.51 A C +ATOM 260 CG PHE A 596 -8.301 -19.261 -4.688 1.00 70.88 A C +ATOM 261 CD1 PHE A 596 -8.130 -19.524 -3.335 1.00 71.38 A C +ATOM 262 CD2 PHE A 596 -9.594 -19.124 -5.175 1.00 71.74 A C +ATOM 263 CE1 PHE A 596 -9.223 -19.630 -2.487 1.00 71.38 A C +ATOM 264 CE2 PHE A 596 -10.687 -19.231 -4.327 1.00 72.02 A C +ATOM 265 CZ PHE A 596 -10.499 -19.484 -2.985 1.00 71.86 A C +ATOM 266 N PRO A 597 -3.435 -18.856 -5.358 1.00 73.40 A N +ATOM 267 CA PRO A 597 -2.200 -18.840 -6.148 1.00 71.94 A C +ATOM 268 C PRO A 597 -2.171 -19.809 -7.330 1.00 71.58 A C +ATOM 269 O PRO A 597 -1.746 -19.432 -8.420 1.00 74.03 A O +ATOM 270 CB PRO A 597 -1.104 -19.205 -5.133 1.00 71.20 A C +ATOM 271 CG PRO A 597 -1.689 -18.804 -3.794 1.00 73.02 A C +ATOM 272 CD PRO A 597 -3.176 -19.065 -3.923 1.00 74.22 A C +ATOM 273 N SER A 598 -2.631 -21.047 -7.111 1.00 70.93 A N +ATOM 274 CA SER A 598 -2.602 -22.062 -8.153 1.00 68.84 A C +ATOM 275 C SER A 598 -3.543 -21.691 -9.298 1.00 67.24 A C +ATOM 276 O SER A 598 -3.275 -22.033 -10.448 1.00 68.89 A O +ATOM 277 CB SER A 598 -2.888 -23.435 -7.608 1.00 72.36 A C +ATOM 278 OG SER A 598 -4.220 -23.518 -7.131 1.00 82.60 A O +ATOM 279 N VAL A 599 -4.629 -20.973 -8.981 1.00 65.94 A N +ATOM 280 CA VAL A 599 -5.546 -20.483 -10.000 1.00 64.15 A C +ATOM 281 C VAL A 599 -4.878 -19.349 -10.777 1.00 66.55 A C +ATOM 282 O VAL A 599 -4.994 -19.292 -12.001 1.00 65.75 A O +ATOM 283 CB VAL A 599 -6.905 -20.047 -9.414 1.00 62.49 A C +ATOM 284 CG1 VAL A 599 -7.835 -19.490 -10.484 1.00 59.45 A C +ATOM 285 CG2 VAL A 599 -7.584 -21.177 -8.656 1.00 61.37 A C +ATOM 286 N ILE A 600 -4.185 -18.453 -10.059 1.00 65.16 A N +ATOM 287 CA ILE A 600 -3.479 -17.352 -10.695 1.00 64.48 A C +ATOM 288 C ILE A 600 -2.531 -17.914 -11.754 1.00 64.28 A C +ATOM 289 O ILE A 600 -2.574 -17.478 -12.902 1.00 65.11 A O +ATOM 290 CB ILE A 600 -2.770 -16.437 -9.670 1.00 66.01 A C +ATOM 291 CG1 ILE A 600 -3.776 -15.621 -8.851 1.00 68.22 A C +ATOM 292 CG2 ILE A 600 -1.756 -15.526 -10.353 1.00 62.79 A C +ATOM 293 CD1 ILE A 600 -3.224 -15.072 -7.551 1.00 64.90 A C +ATOM 294 N SER A 601 -1.702 -18.895 -11.366 1.00 63.50 A N +ATOM 295 CA SER A 601 -0.742 -19.503 -12.276 1.00 67.44 A C +ATOM 296 C SER A 601 -1.464 -20.070 -13.494 1.00 68.55 A C +ATOM 297 O SER A 601 -1.142 -19.719 -14.628 1.00 69.99 A O +ATOM 298 CB SER A 601 0.078 -20.579 -11.606 1.00 68.95 A C +ATOM 299 OG SER A 601 0.592 -20.137 -10.361 1.00 77.65 A O +ATOM 300 N LYS A 602 -2.447 -20.941 -13.237 1.00 68.98 A N +ATOM 301 CA LYS A 602 -3.133 -21.662 -14.294 1.00 69.51 A C +ATOM 302 C LYS A 602 -3.757 -20.672 -15.273 1.00 72.39 A C +ATOM 303 O LYS A 602 -3.550 -20.786 -16.480 1.00 75.89 A O +ATOM 304 CB LYS A 602 -4.161 -22.634 -13.709 1.00 70.49 A C +ATOM 305 CG LYS A 602 -4.688 -23.684 -14.680 1.00 70.91 A C +ATOM 306 CD LYS A 602 -3.605 -24.455 -15.410 1.00 69.53 A C +ATOM 307 CE LYS A 602 -2.694 -25.237 -14.489 1.00 66.85 A C +ATOM 308 NZ LYS A 602 -1.836 -26.172 -15.251 1.00 70.76 A N1+ +ATOM 309 N VAL A 603 -4.483 -19.683 -14.739 1.00 71.94 A N +ATOM 310 CA VAL A 603 -5.229 -18.746 -15.564 1.00 74.45 A C +ATOM 311 C VAL A 603 -4.267 -17.904 -16.401 1.00 76.43 A C +ATOM 312 O VAL A 603 -4.543 -17.627 -17.566 1.00 79.80 A O +ATOM 313 CB VAL A 603 -6.182 -17.876 -14.722 1.00 74.93 A C +ATOM 314 CG1 VAL A 603 -6.638 -16.634 -15.468 1.00 74.95 A C +ATOM 315 CG2 VAL A 603 -7.383 -18.670 -14.232 1.00 75.70 A C +ATOM 316 N ASN A 604 -3.138 -17.509 -15.804 1.00 80.20 A N +ATOM 317 CA ASN A 604 -2.237 -16.562 -16.442 1.00 81.69 A C +ATOM 318 C ASN A 604 -1.404 -17.252 -17.520 1.00 82.96 A C +ATOM 319 O ASN A 604 -1.144 -16.661 -18.566 1.00 86.63 A O +ATOM 320 CB ASN A 604 -1.369 -15.810 -15.430 1.00 80.57 A C +ATOM 321 CG ASN A 604 -2.117 -14.725 -14.682 1.00 82.96 A C +ATOM 322 ND2 ASN A 604 -1.505 -14.200 -13.633 1.00 83.89 A N +ATOM 323 OD1 ASN A 604 -3.234 -14.358 -15.047 1.00 79.40 A O +ATOM 324 N GLN A 605 -0.995 -18.500 -17.260 1.00 81.80 A N +ATOM 325 CA GLN A 605 -0.104 -19.213 -18.163 1.00 81.33 A C +ATOM 326 C GLN A 605 -0.819 -19.570 -19.468 1.00 79.25 A C +ATOM 327 O GLN A 605 -0.178 -19.669 -20.511 1.00 81.87 A O +ATOM 328 CB GLN A 605 0.541 -20.423 -17.480 1.00 85.72 A C +ATOM 329 CG GLN A 605 -0.383 -21.623 -17.308 1.00 95.88 A C +ATOM 330 CD GLN A 605 0.378 -22.910 -17.097 1.00100.77 A C +ATOM 331 NE2 GLN A 605 -0.189 -23.801 -16.299 1.00100.72 A N +ATOM 332 OE1 GLN A 605 1.461 -23.112 -17.642 1.00104.21 A O +ATOM 333 N GLY A 606 -2.143 -19.758 -19.403 1.00 78.21 A N +ATOM 334 CA GLY A 606 -2.931 -20.126 -20.568 1.00 75.48 A C +ATOM 335 C GLY A 606 -2.817 -21.614 -20.890 1.00 76.24 A C +ATOM 336 O GLY A 606 -2.061 -22.344 -20.250 1.00 73.90 A O +ATOM 337 N ALA A 607 -3.589 -22.051 -21.890 1.00 78.83 A N +ATOM 338 CA ALA A 607 -3.627 -23.446 -22.296 1.00 82.04 A C +ATOM 339 C ALA A 607 -2.283 -23.853 -22.896 1.00 84.48 A C +ATOM 340 O ALA A 607 -1.608 -23.042 -23.531 1.00 83.25 A O +ATOM 341 CB ALA A 607 -4.756 -23.660 -23.276 1.00 80.84 A C +ATOM 342 N GLN A 608 -1.909 -25.119 -22.675 1.00 83.91 A N +ATOM 343 CA GLN A 608 -0.730 -25.710 -23.287 1.00 85.76 A C +ATOM 344 C GLN A 608 -1.119 -26.251 -24.661 1.00 83.50 A C +ATOM 345 O GLN A 608 -1.880 -27.211 -24.758 1.00 80.11 A O +ATOM 346 CB GLN A 608 -0.168 -26.818 -22.392 1.00 92.55 A C +ATOM 347 CG GLN A 608 0.136 -26.377 -20.964 1.00100.93 A C +ATOM 348 CD GLN A 608 1.608 -26.325 -20.627 1.00104.07 A C +ATOM 349 NE2 GLN A 608 1.912 -26.452 -19.346 1.00105.48 A N +ATOM 350 OE1 GLN A 608 2.466 -26.171 -21.494 1.00107.18 A O +ATOM 351 N GLY A 609 -0.595 -25.615 -25.717 1.00 82.50 A N +ATOM 352 CA GLY A 609 -0.972 -25.930 -27.086 1.00 79.80 A C +ATOM 353 C GLY A 609 -2.478 -25.791 -27.294 1.00 81.02 A C +ATOM 354 O GLY A 609 -3.085 -24.820 -26.846 1.00 81.58 A O +ATOM 355 N ILE A 610 -3.073 -26.786 -27.958 1.00 79.44 A N +ATOM 356 CA ILE A 610 -4.506 -26.787 -28.204 1.00 77.00 A C +ATOM 357 C ILE A 610 -5.218 -27.608 -27.126 1.00 74.07 A C +ATOM 358 O ILE A 610 -6.391 -27.945 -27.288 1.00 76.86 A O +ATOM 359 CB ILE A 610 -4.839 -27.280 -29.632 1.00 77.66 A C +ATOM 360 CG1 ILE A 610 -4.466 -28.751 -29.843 1.00 76.41 A C +ATOM 361 CG2 ILE A 610 -4.219 -26.377 -30.689 1.00 74.23 A C +ATOM 362 CD1 ILE A 610 -5.344 -29.463 -30.846 1.00 78.79 A C +ATOM 363 N LEU A 611 -4.517 -27.916 -26.025 1.00 68.46 A N +ATOM 364 CA LEU A 611 -5.110 -28.693 -24.945 1.00 67.11 A C +ATOM 365 C LEU A 611 -5.999 -27.787 -24.096 1.00 66.38 A C +ATOM 366 O LEU A 611 -5.843 -27.695 -22.879 1.00 66.65 A O +ATOM 367 CB LEU A 611 -4.015 -29.374 -24.115 1.00 67.46 A C +ATOM 368 CG LEU A 611 -3.182 -30.430 -24.844 1.00 67.98 A C +ATOM 369 CD1 LEU A 611 -2.200 -31.093 -23.889 1.00 66.31 A C +ATOM 370 CD2 LEU A 611 -4.065 -31.476 -25.512 1.00 64.59 A C +ATOM 371 N PHE A 612 -6.944 -27.134 -24.778 1.00 64.13 A N +ATOM 372 CA PHE A 612 -7.831 -26.153 -24.186 1.00 63.57 A C +ATOM 373 C PHE A 612 -8.699 -26.799 -23.110 1.00 63.40 A C +ATOM 374 O PHE A 612 -8.865 -26.238 -22.028 1.00 62.07 A O +ATOM 375 CB PHE A 612 -8.702 -25.509 -25.265 1.00 64.57 A C +ATOM 376 CG PHE A 612 -9.483 -24.329 -24.755 1.00 64.92 A C +ATOM 377 CD1 PHE A 612 -10.748 -24.498 -24.211 1.00 65.28 A C +ATOM 378 CD2 PHE A 612 -8.929 -23.059 -24.777 1.00 62.78 A C +ATOM 379 CE1 PHE A 612 -11.458 -23.413 -23.724 1.00 65.71 A C +ATOM 380 CE2 PHE A 612 -9.638 -21.973 -24.288 1.00 65.81 A C +ATOM 381 CZ PHE A 612 -10.898 -22.154 -23.758 1.00 67.32 A C +ATOM 382 N LEU A 613 -9.252 -27.978 -23.419 1.00 62.75 A N +ATOM 383 CA LEU A 613 -10.150 -28.643 -22.492 1.00 61.37 A C +ATOM 384 C LEU A 613 -9.426 -28.936 -21.180 1.00 61.92 A C +ATOM 385 O LEU A 613 -9.992 -28.734 -20.110 1.00 64.87 A O +ATOM 386 CB LEU A 613 -10.726 -29.916 -23.120 1.00 61.72 A C +ATOM 387 CG LEU A 613 -11.756 -30.642 -22.252 1.00 62.57 A C +ATOM 388 CD1 LEU A 613 -12.900 -29.714 -21.872 1.00 61.55 A C +ATOM 389 CD2 LEU A 613 -12.290 -31.884 -22.944 1.00 61.11 A C +ATOM 390 N GLN A 614 -8.169 -29.389 -21.269 1.00 60.50 A N +ATOM 391 CA GLN A 614 -7.410 -29.757 -20.082 1.00 61.31 A C +ATOM 392 C GLN A 614 -7.091 -28.519 -19.246 1.00 61.15 A C +ATOM 393 O GLN A 614 -6.983 -28.614 -18.026 1.00 63.76 A O +ATOM 394 CB GLN A 614 -6.151 -30.549 -20.450 1.00 61.98 A C +ATOM 395 CG GLN A 614 -6.427 -32.001 -20.817 1.00 61.00 A C +ATOM 396 CD GLN A 614 -7.247 -32.131 -22.080 1.00 62.38 A C +ATOM 397 NE2 GLN A 614 -8.185 -33.064 -22.074 1.00 63.33 A N +ATOM 398 OE1 GLN A 614 -7.054 -31.403 -23.051 1.00 63.11 A O +ATOM 399 N TRP A 615 -6.948 -27.366 -19.913 1.00 58.59 A N +ATOM 400 CA TRP A 615 -6.702 -26.102 -19.237 1.00 58.38 A C +ATOM 401 C TRP A 615 -7.910 -25.731 -18.378 1.00 59.65 A C +ATOM 402 O TRP A 615 -7.763 -25.410 -17.200 1.00 57.97 A O +ATOM 403 CB TRP A 615 -6.364 -25.008 -20.257 1.00 56.70 A C +ATOM 404 CG TRP A 615 -6.097 -23.651 -19.677 1.00 57.34 A C +ATOM 405 CD1 TRP A 615 -5.089 -23.300 -18.824 1.00 56.37 A C +ATOM 406 CD2 TRP A 615 -6.832 -22.441 -19.943 1.00 55.40 A C +ATOM 407 CE2 TRP A 615 -6.213 -21.409 -19.206 1.00 55.45 A C +ATOM 408 CE3 TRP A 615 -7.951 -22.129 -20.726 1.00 55.85 A C +ATOM 409 NE1 TRP A 615 -5.157 -21.964 -18.532 1.00 56.15 A N +ATOM 410 CZ2 TRP A 615 -6.678 -20.094 -19.229 1.00 57.04 A C +ATOM 411 CZ3 TRP A 615 -8.414 -20.830 -20.745 1.00 56.25 A C +ATOM 412 CH2 TRP A 615 -7.784 -19.826 -20.006 1.00 56.01 A C +ATOM 413 N VAL A 616 -9.104 -25.801 -18.976 1.00 59.88 A N +ATOM 414 CA VAL A 616 -10.331 -25.485 -18.266 1.00 60.73 A C +ATOM 415 C VAL A 616 -10.492 -26.447 -17.091 1.00 62.48 A C +ATOM 416 O VAL A 616 -10.827 -26.021 -15.987 1.00 64.68 A O +ATOM 417 CB VAL A 616 -11.558 -25.505 -19.198 1.00 61.37 A C +ATOM 418 CG1 VAL A 616 -12.859 -25.353 -18.423 1.00 63.17 A C +ATOM 419 CG2 VAL A 616 -11.457 -24.435 -20.272 1.00 61.32 A C +ATOM 420 N ARG A 617 -10.233 -27.737 -17.336 1.00 59.59 A N +ATOM 421 CA ARG A 617 -10.402 -28.749 -16.307 1.00 60.10 A C +ATOM 422 C ARG A 617 -9.410 -28.519 -15.170 1.00 61.23 A C +ATOM 423 O ARG A 617 -9.734 -28.761 -14.009 1.00 61.60 A O +ATOM 424 CB ARG A 617 -10.277 -30.153 -16.901 1.00 62.10 A C +ATOM 425 CG ARG A 617 -11.517 -30.603 -17.657 1.00 60.69 A C +ATOM 426 CD ARG A 617 -11.265 -31.936 -18.322 1.00 62.99 A C +ATOM 427 NE ARG A 617 -12.477 -32.424 -18.962 1.00 65.67 A N +ATOM 428 CZ ARG A 617 -12.557 -33.536 -19.686 1.00 65.70 A C +ATOM 429 NH1 ARG A 617 -13.715 -33.884 -20.221 1.00 62.23 A N1+ +ATOM 430 NH2 ARG A 617 -11.487 -34.291 -19.876 1.00 63.29 A N +ATOM 431 N ASP A 618 -8.207 -28.047 -15.517 1.00 60.86 A N +ATOM 432 CA ASP A 618 -7.177 -27.764 -14.531 1.00 61.28 A C +ATOM 433 C ASP A 618 -7.622 -26.611 -13.633 1.00 59.68 A C +ATOM 434 O ASP A 618 -7.517 -26.694 -12.410 1.00 57.57 A O +ATOM 435 CB ASP A 618 -5.820 -27.499 -15.192 1.00 65.82 A C +ATOM 436 CG ASP A 618 -5.107 -28.757 -15.666 1.00 69.07 A C +ATOM 437 OD1 ASP A 618 -5.657 -29.863 -15.458 1.00 71.06 A O +ATOM 438 OD2 ASP A 618 -4.004 -28.625 -16.242 1.00 67.99 A O1- +ATOM 439 N ILE A 619 -8.124 -25.541 -14.260 1.00 57.67 A N +ATOM 440 CA ILE A 619 -8.565 -24.358 -13.543 1.00 58.25 A C +ATOM 441 C ILE A 619 -9.608 -24.765 -12.504 1.00 61.06 A C +ATOM 442 O ILE A 619 -9.502 -24.384 -11.340 1.00 60.12 A O +ATOM 443 CB ILE A 619 -9.095 -23.285 -14.515 1.00 59.73 A C +ATOM 444 CG1 ILE A 619 -7.969 -22.659 -15.344 1.00 62.02 A C +ATOM 445 CG2 ILE A 619 -9.892 -22.226 -13.768 1.00 61.12 A C +ATOM 446 CD1 ILE A 619 -8.454 -21.800 -16.493 1.00 60.80 A C +ATOM 447 N ILE A 620 -10.591 -25.565 -12.935 1.00 60.87 A N +ATOM 448 CA ILE A 620 -11.672 -26.007 -12.072 1.00 60.64 A C +ATOM 449 C ILE A 620 -11.110 -26.802 -10.894 1.00 62.92 A C +ATOM 450 O ILE A 620 -11.518 -26.581 -9.757 1.00 65.16 A O +ATOM 451 CB ILE A 620 -12.737 -26.794 -12.865 1.00 62.31 A C +ATOM 452 CG1 ILE A 620 -13.570 -25.873 -13.760 1.00 62.72 A C +ATOM 453 CG2 ILE A 620 -13.618 -27.621 -11.935 1.00 59.62 A C +ATOM 454 CD1 ILE A 620 -14.462 -26.612 -14.737 1.00 67.20 A C +ATOM 455 N ASP A 621 -10.176 -27.719 -11.169 1.00 64.98 A N +ATOM 456 CA ASP A 621 -9.609 -28.564 -10.129 1.00 64.84 A C +ATOM 457 C ASP A 621 -8.853 -27.711 -9.115 1.00 65.79 A C +ATOM 458 O ASP A 621 -9.025 -27.883 -7.910 1.00 63.71 A O +ATOM 459 CB ASP A 621 -8.695 -29.646 -10.709 1.00 71.90 A C +ATOM 460 CG ASP A 621 -9.429 -30.822 -11.333 1.00 81.64 A C +ATOM 461 OD1 ASP A 621 -10.643 -30.976 -11.067 1.00 84.50 A O +ATOM 462 OD2 ASP A 621 -8.775 -31.586 -12.078 1.00 89.09 A O1- +ATOM 463 N ASP A 622 -8.007 -26.803 -9.622 1.00 65.64 A N +ATOM 464 CA ASP A 622 -7.168 -25.963 -8.782 1.00 65.63 A C +ATOM 465 C ASP A 622 -8.043 -25.030 -7.948 1.00 65.15 A C +ATOM 466 O ASP A 622 -7.800 -24.865 -6.754 1.00 63.89 A O +ATOM 467 CB ASP A 622 -6.093 -25.240 -9.600 1.00 70.00 A C +ATOM 468 CG ASP A 622 -5.037 -26.167 -10.189 1.00 75.56 A C +ATOM 469 OD1 ASP A 622 -5.102 -27.388 -9.927 1.00 75.85 A O +ATOM 470 OD2 ASP A 622 -4.151 -25.663 -10.911 1.00 80.65 A O1- +ATOM 471 N PHE A 623 -9.067 -24.446 -8.584 1.00 64.69 A N +ATOM 472 CA PHE A 623 -10.039 -23.629 -7.878 1.00 63.28 A C +ATOM 473 C PHE A 623 -10.657 -24.440 -6.743 1.00 65.55 A C +ATOM 474 O PHE A 623 -10.861 -23.918 -5.649 1.00 68.39 A O +ATOM 475 CB PHE A 623 -11.121 -23.088 -8.819 1.00 63.20 A C +ATOM 476 CG PHE A 623 -12.098 -22.163 -8.138 1.00 63.87 A C +ATOM 477 CD1 PHE A 623 -11.835 -20.804 -8.039 1.00 64.62 A C +ATOM 478 CD2 PHE A 623 -13.255 -22.654 -7.551 1.00 63.52 A C +ATOM 479 CE1 PHE A 623 -12.718 -19.953 -7.392 1.00 63.51 A C +ATOM 480 CE2 PHE A 623 -14.138 -21.802 -6.903 1.00 65.49 A C +ATOM 481 CZ PHE A 623 -13.870 -20.453 -6.828 1.00 64.27 A C +ATOM 482 N THR A 624 -10.936 -25.720 -7.017 1.00 63.59 A N +ATOM 483 CA THR A 624 -11.581 -26.603 -6.059 1.00 64.83 A C +ATOM 484 C THR A 624 -10.668 -26.846 -4.860 1.00 67.14 A C +ATOM 485 O THR A 624 -11.105 -26.699 -3.721 1.00 68.36 A O +ATOM 486 CB THR A 624 -12.026 -27.922 -6.706 1.00 63.94 A C +ATOM 487 CG2 THR A 624 -12.617 -28.904 -5.717 1.00 62.84 A C +ATOM 488 OG1 THR A 624 -12.996 -27.622 -7.709 1.00 66.75 A O +ATOM 489 N ASN A 625 -9.411 -27.226 -5.129 1.00 67.05 A N +ATOM 490 CA ASN A 625 -8.476 -27.586 -4.074 1.00 68.33 A C +ATOM 491 C ASN A 625 -8.233 -26.385 -3.165 1.00 69.63 A C +ATOM 492 O ASN A 625 -8.154 -26.537 -1.948 1.00 67.07 A O +ATOM 493 CB ASN A 625 -7.166 -28.157 -4.624 1.00 70.85 A C +ATOM 494 CG ASN A 625 -7.330 -29.517 -5.272 1.00 76.81 A C +ATOM 495 ND2 ASN A 625 -6.620 -29.747 -6.365 1.00 76.96 A N +ATOM 496 OD1 ASN A 625 -8.084 -30.360 -4.788 1.00 80.15 A O +ATOM 497 N GLU A 626 -8.140 -25.197 -3.775 1.00 68.58 A N +ATOM 498 CA GLU A 626 -7.788 -23.970 -3.078 1.00 69.65 A C +ATOM 499 C GLU A 626 -8.939 -23.510 -2.183 1.00 67.97 A C +ATOM 500 O GLU A 626 -8.723 -23.174 -1.021 1.00 69.76 A O +ATOM 501 CB GLU A 626 -7.433 -22.876 -4.086 1.00 72.63 A C +ATOM 502 CG GLU A 626 -6.094 -23.080 -4.770 1.00 78.41 A C +ATOM 503 CD GLU A 626 -4.903 -22.404 -4.115 1.00 83.50 A C +ATOM 504 OE1 GLU A 626 -4.979 -22.104 -2.907 1.00 87.35 A O +ATOM 505 OE2 GLU A 626 -3.899 -22.175 -4.818 1.00 84.75 A O1- +ATOM 506 N SER A 627 -10.157 -23.494 -2.739 1.00 64.74 A N +ATOM 507 CA SER A 627 -11.308 -22.890 -2.086 1.00 65.05 A C +ATOM 508 C SER A 627 -11.858 -23.794 -0.984 1.00 67.12 A C +ATOM 509 O SER A 627 -12.627 -23.343 -0.137 1.00 66.77 A O +ATOM 510 CB SER A 627 -12.377 -22.538 -3.089 1.00 65.58 A C +ATOM 511 OG SER A 627 -12.882 -23.706 -3.719 1.00 65.57 A O +ATOM 512 N SER A 628 -11.447 -25.067 -0.997 1.00 65.50 A N +ATOM 513 CA SER A 628 -11.993 -26.066 -0.091 1.00 70.52 A C +ATOM 514 C SER A 628 -11.089 -26.262 1.126 1.00 67.61 A C +ATOM 515 O SER A 628 -11.424 -27.036 2.021 1.00 64.79 A O +ATOM 516 CB SER A 628 -12.252 -27.377 -0.811 1.00 67.45 A C +ATOM 517 OG SER A 628 -11.032 -28.043 -1.114 1.00 64.47 A O +ATOM 518 N GLN A 629 -9.946 -25.566 1.142 1.00 66.33 A N +ATOM 519 CA GLN A 629 -8.965 -25.698 2.207 1.00 69.88 A C +ATOM 520 C GLN A 629 -9.595 -25.273 3.529 1.00 69.79 A C +ATOM 521 O GLN A 629 -10.359 -24.310 3.585 1.00 67.32 A O +ATOM 522 CB GLN A 629 -7.742 -24.822 1.934 1.00 73.97 A C +ATOM 523 CG GLN A 629 -6.973 -25.198 0.676 1.00 80.97 A C +ATOM 524 CD GLN A 629 -5.651 -25.860 0.978 1.00 91.67 A C +ATOM 525 NE2 GLN A 629 -4.571 -25.182 0.622 1.00 93.80 A N +ATOM 526 OE1 GLN A 629 -5.598 -26.963 1.520 1.00 94.02 A O +ATOM 527 N LYS A 630 -9.259 -26.016 4.586 1.00 70.71 A N +ATOM 528 CA LYS A 630 -9.713 -25.709 5.930 1.00 73.84 A C +ATOM 529 C LYS A 630 -8.749 -26.340 6.928 1.00 72.55 A C +ATOM 530 O LYS A 630 -8.057 -27.306 6.611 1.00 74.98 A O +ATOM 531 CB LYS A 630 -11.155 -26.181 6.138 1.00 72.42 A C +ATOM 532 CG LYS A 630 -11.408 -27.656 5.863 1.00 73.28 A C +ATOM 533 CD LYS A 630 -12.837 -28.059 6.133 1.00 77.53 A C +ATOM 534 CE LYS A 630 -13.013 -29.559 6.210 1.00 77.38 A C +ATOM 535 NZ LYS A 630 -14.179 -29.928 7.048 1.00 83.01 A N1+ +ATOM 536 N THR A 631 -8.704 -25.763 8.130 1.00 70.35 A N +ATOM 537 CA THR A 631 -7.869 -26.280 9.199 1.00 70.77 A C +ATOM 538 C THR A 631 -8.538 -25.972 10.535 1.00 69.82 A C +ATOM 539 O THR A 631 -9.695 -25.554 10.577 1.00 69.61 A O +ATOM 540 CB THR A 631 -6.422 -25.780 9.061 1.00 70.63 A C +ATOM 541 CG2 THR A 631 -6.294 -24.275 9.156 1.00 67.42 A C +ATOM 542 OG1 THR A 631 -5.609 -26.399 10.059 1.00 72.82 A O +ATOM 543 N THR A 632 -7.797 -26.209 11.619 1.00 67.85 A N +ATOM 544 CA THR A 632 -8.261 -25.893 12.956 1.00 72.40 A C +ATOM 545 C THR A 632 -7.070 -25.461 13.808 1.00 71.39 A C +ATOM 546 O THR A 632 -5.920 -25.706 13.445 1.00 73.58 A O +ATOM 547 CB THR A 632 -9.076 -27.053 13.547 1.00 73.64 A C +ATOM 548 CG2 THR A 632 -8.263 -28.308 13.780 1.00 73.16 A C +ATOM 549 OG1 THR A 632 -9.649 -26.607 14.776 1.00 81.17 A O +ATOM 550 N ILE A 633 -7.370 -24.787 14.923 1.00 69.19 A N +ATOM 551 CA ILE A 633 -6.388 -24.452 15.940 1.00 70.29 A C +ATOM 552 C ILE A 633 -6.861 -25.064 17.254 1.00 72.19 A C +ATOM 553 O ILE A 633 -7.977 -24.798 17.697 1.00 74.32 A O +ATOM 554 CB ILE A 633 -6.196 -22.924 16.052 1.00 70.33 A C +ATOM 555 CG1 ILE A 633 -5.660 -22.318 14.752 1.00 68.90 A C +ATOM 556 CG2 ILE A 633 -5.311 -22.576 17.242 1.00 70.27 A C +ATOM 557 CD1 ILE A 633 -5.840 -20.822 14.643 1.00 67.83 A C +ATOM 558 N ASP A 634 -5.993 -25.876 17.869 1.00 72.82 A N +ATOM 559 CA ASP A 634 -6.346 -26.677 19.029 1.00 75.33 A C +ATOM 560 C ASP A 634 -6.835 -25.797 20.180 1.00 77.10 A C +ATOM 561 O ASP A 634 -7.824 -26.134 20.831 1.00 75.84 A O +ATOM 562 CB ASP A 634 -5.199 -27.604 19.443 1.00 78.00 A C +ATOM 563 CG ASP A 634 -5.645 -28.740 20.348 1.00 82.01 A C +ATOM 564 OD1 ASP A 634 -6.140 -29.757 19.817 1.00 83.27 A O +ATOM 565 OD2 ASP A 634 -5.505 -28.595 21.579 1.00 83.85 A O1- +ATOM 566 N LYS A 635 -6.140 -24.675 20.420 1.00 74.35 A N +ATOM 567 CA LYS A 635 -6.418 -23.806 21.555 1.00 75.37 A C +ATOM 568 C LYS A 635 -7.791 -23.150 21.410 1.00 77.52 A C +ATOM 569 O LYS A 635 -8.372 -22.713 22.402 1.00 78.91 A O +ATOM 570 CB LYS A 635 -5.322 -22.748 21.713 1.00 75.21 A C +ATOM 571 CG LYS A 635 -5.410 -21.574 20.747 1.00 77.49 A C +ATOM 572 CD LYS A 635 -4.176 -20.702 20.712 1.00 80.15 A C +ATOM 573 CE LYS A 635 -3.771 -20.203 22.082 1.00 81.75 A C +ATOM 574 NZ LYS A 635 -3.322 -18.792 22.035 1.00 87.90 A N1+ +ATOM 575 N ILE A 636 -8.293 -23.062 20.172 1.00 72.85 A N +ATOM 576 CA ILE A 636 -9.637 -22.561 19.938 1.00 69.35 A C +ATOM 577 C ILE A 636 -10.556 -23.764 19.739 1.00 69.56 A C +ATOM 578 O ILE A 636 -10.936 -24.088 18.615 1.00 71.75 A O +ATOM 579 CB ILE A 636 -9.681 -21.559 18.764 1.00 66.34 A C +ATOM 580 CG1 ILE A 636 -8.441 -20.658 18.733 1.00 67.54 A C +ATOM 581 CG2 ILE A 636 -10.964 -20.743 18.816 1.00 65.85 A C +ATOM 582 CD1 ILE A 636 -8.483 -19.559 17.685 1.00 66.76 A C +ATOM 583 N SER A 637 -10.914 -24.409 20.857 1.00 70.05 A N +ATOM 584 CA SER A 637 -11.515 -25.734 20.841 1.00 72.19 A C +ATOM 585 C SER A 637 -12.942 -25.718 20.294 1.00 71.38 A C +ATOM 586 O SER A 637 -13.477 -26.770 19.949 1.00 76.25 A O +ATOM 587 CB SER A 637 -11.439 -26.398 22.197 1.00 73.17 A C +ATOM 588 OG SER A 637 -12.291 -25.755 23.131 1.00 79.40 A O +ATOM 589 N ASP A 638 -13.551 -24.531 20.195 1.00 69.65 A N +ATOM 590 CA ASP A 638 -14.950 -24.451 19.800 1.00 69.90 A C +ATOM 591 C ASP A 638 -15.098 -23.917 18.373 1.00 68.16 A C +ATOM 592 O ASP A 638 -16.201 -23.577 17.950 1.00 63.54 A O +ATOM 593 CB ASP A 638 -15.794 -23.718 20.849 1.00 69.94 A C +ATOM 594 CG ASP A 638 -15.260 -22.350 21.243 1.00 76.03 A C +ATOM 595 OD1 ASP A 638 -14.188 -21.956 20.727 1.00 77.33 A O +ATOM 596 OD2 ASP A 638 -15.921 -21.690 22.073 1.00 78.61 A O1- +ATOM 597 N VAL A 639 -13.991 -23.862 17.623 1.00 67.95 A N +ATOM 598 CA VAL A 639 -14.066 -23.534 16.207 1.00 67.14 A C +ATOM 599 C VAL A 639 -13.576 -24.740 15.408 1.00 65.68 A C +ATOM 600 O VAL A 639 -12.382 -25.019 15.364 1.00 69.08 A O +ATOM 601 CB VAL A 639 -13.296 -22.240 15.867 1.00 66.87 A C +ATOM 602 CG1 VAL A 639 -13.344 -21.918 14.381 1.00 64.93 A C +ATOM 603 CG2 VAL A 639 -13.802 -21.056 16.679 1.00 66.66 A C +ATOM 604 N SER A 640 -14.522 -25.452 14.786 1.00 66.29 A N +ATOM 605 CA SER A 640 -14.247 -26.701 14.092 1.00 68.94 A C +ATOM 606 C SER A 640 -13.628 -26.452 12.717 1.00 70.51 A C +ATOM 607 O SER A 640 -12.898 -27.301 12.208 1.00 76.06 A O +ATOM 608 CB SER A 640 -15.501 -27.537 13.972 1.00 68.72 A C +ATOM 609 OG SER A 640 -16.349 -27.031 12.948 1.00 67.14 A O +ATOM 610 N THR A 641 -13.937 -25.296 12.116 1.00 68.06 A N +ATOM 611 CA THR A 641 -13.607 -25.033 10.725 1.00 66.39 A C +ATOM 612 C THR A 641 -12.983 -23.645 10.608 1.00 65.25 A C +ATOM 613 O THR A 641 -13.629 -22.649 10.923 1.00 65.74 A O +ATOM 614 CB THR A 641 -14.859 -25.160 9.845 1.00 66.28 A C +ATOM 615 CG2 THR A 641 -14.574 -24.999 8.369 1.00 68.40 A C +ATOM 616 OG1 THR A 641 -15.458 -26.436 10.079 1.00 72.97 A O +ATOM 617 N ILE A 642 -11.721 -23.594 10.166 1.00 63.12 A N +ATOM 618 CA ILE A 642 -11.063 -22.336 9.855 1.00 62.47 A C +ATOM 619 C ILE A 642 -10.688 -22.347 8.379 1.00 64.62 A C +ATOM 620 O ILE A 642 -9.989 -23.246 7.913 1.00 67.18 A O +ATOM 621 CB ILE A 642 -9.833 -22.083 10.751 1.00 62.61 A C +ATOM 622 CG1 ILE A 642 -10.221 -21.945 12.225 1.00 62.66 A C +ATOM 623 CG2 ILE A 642 -9.046 -20.873 10.262 1.00 57.64 A C +ATOM 624 CD1 ILE A 642 -9.048 -22.017 13.177 1.00 64.76 A C +ATOM 625 N VAL A 643 -11.160 -21.328 7.659 1.00 64.13 A N +ATOM 626 CA VAL A 643 -10.844 -21.169 6.252 1.00 62.46 A C +ATOM 627 C VAL A 643 -9.778 -20.082 6.124 1.00 63.29 A C +ATOM 628 O VAL A 643 -10.082 -18.895 6.215 1.00 61.88 A O +ATOM 629 CB VAL A 643 -12.114 -20.850 5.444 1.00 59.34 A C +ATOM 630 CG1 VAL A 643 -11.804 -20.666 3.970 1.00 57.79 A C +ATOM 631 CG2 VAL A 643 -13.178 -21.920 5.641 1.00 60.04 A C +ATOM 632 N PRO A 644 -8.491 -20.451 5.927 1.00 65.73 A N +ATOM 633 CA PRO A 644 -7.386 -19.494 6.019 1.00 67.07 A C +ATOM 634 C PRO A 644 -7.337 -18.372 4.982 1.00 66.11 A C +ATOM 635 O PRO A 644 -6.807 -17.304 5.270 1.00 71.03 A O +ATOM 636 CB PRO A 644 -6.130 -20.370 5.886 1.00 66.12 A C +ATOM 637 CG PRO A 644 -6.614 -21.766 6.212 1.00 67.85 A C +ATOM 638 CD PRO A 644 -8.020 -21.817 5.654 1.00 67.37 A C +ATOM 639 N TYR A 645 -7.886 -18.606 3.783 1.00 65.84 A N +ATOM 640 CA TYR A 645 -7.702 -17.654 2.696 1.00 64.27 A C +ATOM 641 C TYR A 645 -8.562 -16.403 2.889 1.00 67.86 A C +ATOM 642 O TYR A 645 -8.440 -15.447 2.123 1.00 67.13 A O +ATOM 643 CB TYR A 645 -7.898 -18.298 1.320 1.00 61.40 A C +ATOM 644 CG TYR A 645 -9.246 -18.922 1.057 1.00 62.04 A C +ATOM 645 CD1 TYR A 645 -10.336 -18.156 0.667 1.00 61.44 A C +ATOM 646 CD2 TYR A 645 -9.425 -20.293 1.158 1.00 61.71 A C +ATOM 647 CE1 TYR A 645 -11.570 -18.732 0.406 1.00 59.03 A C +ATOM 648 CE2 TYR A 645 -10.650 -20.887 0.893 1.00 59.68 A C +ATOM 649 CZ TYR A 645 -11.729 -20.103 0.519 1.00 59.66 A C +ATOM 650 OH TYR A 645 -12.941 -20.680 0.264 1.00 57.76 A O +ATOM 651 N ILE A 646 -9.423 -16.420 3.916 1.00 67.83 A N +ATOM 652 CA ILE A 646 -10.251 -15.275 4.264 1.00 69.82 A C +ATOM 653 C ILE A 646 -9.358 -14.057 4.505 1.00 68.30 A C +ATOM 654 O ILE A 646 -9.699 -12.949 4.096 1.00 65.24 A O +ATOM 655 CB ILE A 646 -11.157 -15.603 5.470 1.00 72.81 A C +ATOM 656 CG1 ILE A 646 -12.362 -16.439 5.030 1.00 78.58 A C +ATOM 657 CG2 ILE A 646 -11.585 -14.342 6.210 1.00 75.28 A C +ATOM 658 CD1 ILE A 646 -13.475 -16.519 6.050 1.00 83.77 A C +ATOM 659 N GLY A 647 -8.214 -14.281 5.165 1.00 67.22 A N +ATOM 660 CA GLY A 647 -7.244 -13.229 5.410 1.00 67.27 A C +ATOM 661 C GLY A 647 -6.918 -12.462 4.131 1.00 69.48 A C +ATOM 662 O GLY A 647 -7.287 -11.297 3.994 1.00 71.39 A O +ATOM 663 N PRO A 648 -6.221 -13.089 3.155 1.00 69.87 A N +ATOM 664 CA PRO A 648 -5.927 -12.433 1.879 1.00 67.12 A C +ATOM 665 C PRO A 648 -7.153 -11.939 1.110 1.00 67.73 A C +ATOM 666 O PRO A 648 -7.099 -10.876 0.498 1.00 67.27 A O +ATOM 667 CB PRO A 648 -5.152 -13.503 1.097 1.00 66.58 A C +ATOM 668 CG PRO A 648 -4.544 -14.371 2.177 1.00 68.64 A C +ATOM 669 CD PRO A 648 -5.607 -14.424 3.255 1.00 69.03 A C +ATOM 670 N ALA A 649 -8.254 -12.699 1.156 1.00 66.14 A N +ATOM 671 CA ALA A 649 -9.447 -12.351 0.398 1.00 67.55 A C +ATOM 672 C ALA A 649 -9.965 -10.975 0.813 1.00 70.25 A C +ATOM 673 O ALA A 649 -10.354 -10.176 -0.036 1.00 66.59 A O +ATOM 674 CB ALA A 649 -10.504 -13.413 0.571 1.00 65.90 A C +ATOM 675 N LEU A 650 -9.959 -10.708 2.125 1.00 74.64 A N +ATOM 676 CA LEU A 650 -10.595 -9.515 2.663 1.00 77.55 A C +ATOM 677 C LEU A 650 -9.549 -8.498 3.118 1.00 82.35 A C +ATOM 678 O LEU A 650 -9.886 -7.536 3.807 1.00 87.13 A O +ATOM 679 CB LEU A 650 -11.528 -9.911 3.813 1.00 74.14 A C +ATOM 680 CG LEU A 650 -12.702 -10.814 3.436 1.00 73.73 A C +ATOM 681 CD1 LEU A 650 -13.550 -11.137 4.655 1.00 73.94 A C +ATOM 682 CD2 LEU A 650 -13.557 -10.179 2.349 1.00 73.66 A C +ATOM 683 N ASN A 651 -8.289 -8.714 2.716 1.00 84.81 A N +ATOM 684 CA ASN A 651 -7.199 -7.781 2.965 1.00 87.49 A C +ATOM 685 C ASN A 651 -6.994 -7.599 4.470 1.00 87.26 A C +ATOM 686 O ASN A 651 -6.538 -6.546 4.911 1.00 94.13 A O +ATOM 687 CB ASN A 651 -7.395 -6.457 2.213 1.00 91.52 A C +ATOM 688 CG ASN A 651 -6.103 -5.728 1.904 1.00 94.12 A C +ATOM 689 ND2 ASN A 651 -6.203 -4.436 1.633 1.00 95.58 A N +ATOM 690 OD1 ASN A 651 -5.025 -6.321 1.900 1.00 94.65 A O +ATOM 691 N ILE A 652 -7.334 -8.638 5.245 1.00 84.40 A N +ATOM 692 CA ILE A 652 -7.055 -8.666 6.673 1.00 83.70 A C +ATOM 693 C ILE A 652 -5.602 -9.091 6.860 1.00 87.74 A C +ATOM 694 O ILE A 652 -5.282 -10.274 6.767 1.00 90.81 A O +ATOM 695 CB ILE A 652 -8.014 -9.608 7.434 1.00 78.43 A C +ATOM 696 CG1 ILE A 652 -9.488 -9.285 7.168 1.00 76.97 A C +ATOM 697 CG2 ILE A 652 -7.696 -9.602 8.923 1.00 76.09 A C +ATOM 698 CD1 ILE A 652 -10.463 -10.198 7.883 1.00 74.88 A C +ATOM 699 N VAL A 653 -4.729 -8.113 7.117 1.00 91.06 A N +ATOM 700 CA VAL A 653 -3.329 -8.405 7.378 1.00 94.23 A C +ATOM 701 C VAL A 653 -2.981 -7.943 8.791 1.00 95.93 A C +ATOM 702 O VAL A 653 -3.420 -6.883 9.234 1.00101.57 A O +ATOM 703 CB VAL A 653 -2.389 -7.794 6.316 1.00 95.09 A C +ATOM 704 CG1 VAL A 653 -2.553 -8.461 4.957 1.00 94.59 A C +ATOM 705 CG2 VAL A 653 -2.543 -6.283 6.197 1.00 98.07 A C +ATOM 706 N LYS A 654 -2.207 -8.775 9.494 1.00 94.35 A N +ATOM 707 CA LYS A 654 -1.669 -8.428 10.797 1.00 93.96 A C +ATOM 708 C LYS A 654 -0.161 -8.251 10.654 1.00 96.83 A C +ATOM 709 O LYS A 654 0.510 -9.103 10.075 1.00 98.48 A O +ATOM 710 CB LYS A 654 -1.980 -9.529 11.814 1.00 93.10 A C +ATOM 711 CG LYS A 654 -2.057 -9.052 13.257 1.00 93.94 A C +ATOM 712 CD LYS A 654 -1.432 -10.005 14.246 1.00 93.56 A C +ATOM 713 CE LYS A 654 -1.379 -9.430 15.645 1.00 95.30 A C +ATOM 714 NZ LYS A 654 -0.658 -10.327 16.580 1.00 98.17 A N1+ +ATOM 715 N GLN A 655 0.355 -7.133 11.179 1.00101.61 A N +ATOM 716 CA GLN A 655 1.769 -6.802 11.094 1.00103.60 A C +ATOM 717 C GLN A 655 2.602 -7.917 11.724 1.00101.64 A C +ATOM 718 O GLN A 655 2.362 -8.304 12.866 1.00102.19 A O +ATOM 719 CB GLN A 655 2.043 -5.458 11.773 1.00110.39 A C +ATOM 720 CG GLN A 655 1.911 -4.256 10.846 1.00115.39 A C +ATOM 721 CD GLN A 655 3.143 -4.011 10.007 1.00119.49 A C +ATOM 722 NE2 GLN A 655 4.298 -4.389 10.531 1.00119.83 A N +ATOM 723 OE1 GLN A 655 3.064 -3.491 8.896 1.00118.08 A O +ATOM 724 N GLY A 656 3.575 -8.426 10.958 1.00101.37 A N +ATOM 725 CA GLY A 656 4.462 -9.483 11.418 1.00100.07 A C +ATOM 726 C GLY A 656 4.011 -10.865 10.949 1.00101.45 A C +ATOM 727 O GLY A 656 4.755 -11.837 11.073 1.00101.28 A O +ATOM 728 N TYR A 657 2.786 -10.933 10.413 1.00101.17 A N +ATOM 729 CA TYR A 657 2.192 -12.184 9.967 1.00100.24 A C +ATOM 730 C TYR A 657 1.753 -12.070 8.510 1.00100.10 A C +ATOM 731 O TYR A 657 0.743 -12.651 8.117 1.00100.74 A O +ATOM 732 CB TYR A 657 1.029 -12.580 10.880 1.00 96.65 A C +ATOM 733 CG TYR A 657 1.438 -12.901 12.293 1.00 94.41 A C +ATOM 734 CD1 TYR A 657 1.537 -11.902 13.249 1.00 94.23 A C +ATOM 735 CD2 TYR A 657 1.743 -14.199 12.674 1.00 93.73 A C +ATOM 736 CE1 TYR A 657 1.921 -12.183 14.550 1.00 93.19 A C +ATOM 737 CE2 TYR A 657 2.127 -14.497 13.972 1.00 94.25 A C +ATOM 738 CZ TYR A 657 2.217 -13.485 14.912 1.00 94.94 A C +ATOM 739 OH TYR A 657 2.594 -13.768 16.194 1.00 97.49 A O +ATOM 740 N GLU A 658 2.532 -11.319 7.721 1.00103.51 A N +ATOM 741 CA GLU A 658 2.309 -11.199 6.289 1.00104.50 A C +ATOM 742 C GLU A 658 2.431 -12.587 5.662 1.00102.54 A C +ATOM 743 O GLU A 658 3.476 -13.227 5.762 1.00104.09 A O +ATOM 744 CB GLU A 658 3.299 -10.207 5.667 1.00106.81 A C +ATOM 745 CG GLU A 658 3.140 -8.774 6.156 1.00107.18 A C +ATOM 746 CD GLU A 658 3.760 -8.443 7.506 1.00111.28 A C +ATOM 747 OE1 GLU A 658 4.463 -9.309 8.069 1.00111.80 A O +ATOM 748 OE2 GLU A 658 3.540 -7.315 7.992 1.00112.53 A O1- +ATOM 749 N GLY A 659 1.335 -13.055 5.052 1.00100.16 A N +ATOM 750 CA GLY A 659 1.281 -14.366 4.422 1.00 91.46 A C +ATOM 751 C GLY A 659 1.086 -15.505 5.423 1.00 88.75 A C +ATOM 752 O GLY A 659 1.164 -16.674 5.046 1.00 89.09 A O +ATOM 753 N ASN A 660 0.829 -15.156 6.692 1.00 80.71 A N +ATOM 754 CA ASN A 660 0.650 -16.129 7.760 1.00 77.20 A C +ATOM 755 C ASN A 660 -0.625 -15.801 8.538 1.00 75.37 A C +ATOM 756 O ASN A 660 -0.585 -15.581 9.749 1.00 72.55 A O +ATOM 757 CB ASN A 660 1.884 -16.208 8.670 1.00 75.03 A C +ATOM 758 CG ASN A 660 1.826 -17.329 9.691 1.00 76.69 A C +ATOM 759 ND2 ASN A 660 2.397 -17.101 10.863 1.00 79.63 A N +ATOM 760 OD1 ASN A 660 1.280 -18.397 9.419 1.00 75.57 A O +ATOM 761 N PHE A 661 -1.762 -15.783 7.833 1.00 71.94 A N +ATOM 762 CA PHE A 661 -3.035 -15.479 8.467 1.00 70.21 A C +ATOM 763 C PHE A 661 -3.334 -16.479 9.584 1.00 68.87 A C +ATOM 764 O PHE A 661 -3.806 -16.092 10.651 1.00 70.00 A O +ATOM 765 CB PHE A 661 -4.174 -15.427 7.444 1.00 71.29 A C +ATOM 766 CG PHE A 661 -5.517 -15.088 8.042 1.00 75.07 A C +ATOM 767 CD1 PHE A 661 -5.789 -13.800 8.482 1.00 74.72 A C +ATOM 768 CD2 PHE A 661 -6.505 -16.054 8.181 1.00 74.56 A C +ATOM 769 CE1 PHE A 661 -7.021 -13.482 9.033 1.00 74.64 A C +ATOM 770 CE2 PHE A 661 -7.737 -15.736 8.734 1.00 74.39 A C +ATOM 771 CZ PHE A 661 -7.993 -14.450 9.159 1.00 75.08 A C +ATOM 772 N ILE A 662 -3.059 -17.764 9.329 1.00 66.78 A N +ATOM 773 CA ILE A 662 -3.372 -18.819 10.283 1.00 70.18 A C +ATOM 774 C ILE A 662 -2.553 -18.629 11.559 1.00 70.88 A C +ATOM 775 O ILE A 662 -3.015 -18.956 12.649 1.00 71.55 A O +ATOM 776 CB ILE A 662 -3.203 -20.229 9.670 1.00 73.05 A C +ATOM 777 CG1 ILE A 662 -3.713 -21.331 10.604 1.00 74.50 A C +ATOM 778 CG2 ILE A 662 -1.767 -20.489 9.230 1.00 72.27 A C +ATOM 779 CD1 ILE A 662 -5.211 -21.318 10.824 1.00 74.32 A C +ATOM 780 N GLY A 663 -1.332 -18.102 11.410 1.00 74.16 A N +ATOM 781 CA GLY A 663 -0.478 -17.798 12.547 1.00 71.76 A C +ATOM 782 C GLY A 663 -0.924 -16.521 13.251 1.00 70.52 A C +ATOM 783 O GLY A 663 -0.746 -16.382 14.460 1.00 74.13 A O +ATOM 784 N ALA A 664 -1.499 -15.594 12.476 1.00 67.98 A N +ATOM 785 CA ALA A 664 -2.077 -14.381 13.028 1.00 71.06 A C +ATOM 786 C ALA A 664 -3.272 -14.740 13.911 1.00 74.71 A C +ATOM 787 O ALA A 664 -3.444 -14.166 14.985 1.00 78.33 A O +ATOM 788 CB ALA A 664 -2.453 -13.427 11.920 1.00 67.52 A C +ATOM 789 N LEU A 665 -4.066 -15.720 13.461 1.00 73.29 A N +ATOM 790 CA LEU A 665 -5.247 -16.176 14.177 1.00 72.95 A C +ATOM 791 C LEU A 665 -4.830 -16.909 15.450 1.00 72.30 A C +ATOM 792 O LEU A 665 -5.520 -16.836 16.464 1.00 74.16 A O +ATOM 793 CB LEU A 665 -6.046 -17.090 13.242 1.00 76.36 A C +ATOM 794 CG LEU A 665 -7.569 -17.051 13.372 1.00 77.73 A C +ATOM 795 CD1 LEU A 665 -8.079 -15.627 13.543 1.00 79.70 A C +ATOM 796 CD2 LEU A 665 -8.217 -17.696 12.157 1.00 80.85 A C +ATOM 797 N GLU A 666 -3.693 -17.610 15.379 1.00 76.02 A N +ATOM 798 CA GLU A 666 -3.142 -18.375 16.487 1.00 78.13 A C +ATOM 799 C GLU A 666 -2.846 -17.454 17.671 1.00 76.14 A C +ATOM 800 O GLU A 666 -3.148 -17.797 18.811 1.00 77.23 A O +ATOM 801 CB GLU A 666 -1.863 -19.071 16.019 1.00 83.80 A C +ATOM 802 CG GLU A 666 -1.740 -20.518 16.454 1.00 87.32 A C +ATOM 803 CD GLU A 666 -0.799 -21.314 15.565 1.00 95.14 A C +ATOM 804 OE1 GLU A 666 0.340 -21.581 16.006 1.00 98.10 A O +ATOM 805 OE2 GLU A 666 -1.207 -21.664 14.430 1.00 93.46 A O1- +ATOM 806 N THR A 667 -2.256 -16.284 17.393 1.00 77.40 A N +ATOM 807 CA THR A 667 -1.773 -15.401 18.446 1.00 80.55 A C +ATOM 808 C THR A 667 -2.823 -14.359 18.838 1.00 78.67 A C +ATOM 809 O THR A 667 -2.833 -13.907 19.980 1.00 78.20 A O +ATOM 810 CB THR A 667 -0.405 -14.789 18.105 1.00 82.41 A C +ATOM 811 CG2 THR A 667 0.666 -15.827 17.849 1.00 85.18 A C +ATOM 812 OG1 THR A 667 -0.543 -13.933 16.970 1.00 84.88 A O +ATOM 813 N THR A 668 -3.707 -13.985 17.903 1.00 77.37 A N +ATOM 814 CA THR A 668 -4.680 -12.931 18.161 1.00 75.24 A C +ATOM 815 C THR A 668 -6.010 -13.505 18.648 1.00 74.22 A C +ATOM 816 O THR A 668 -6.628 -12.946 19.552 1.00 77.76 A O +ATOM 817 CB THR A 668 -4.893 -12.027 16.938 1.00 76.66 A C +ATOM 818 CG2 THR A 668 -5.782 -10.836 17.225 1.00 71.41 A C +ATOM 819 OG1 THR A 668 -3.619 -11.566 16.487 1.00 79.16 A O +ATOM 820 N GLY A 669 -6.456 -14.606 18.033 1.00 70.61 A N +ATOM 821 CA GLY A 669 -7.805 -15.102 18.255 1.00 66.66 A C +ATOM 822 C GLY A 669 -8.776 -14.552 17.211 1.00 66.03 A C +ATOM 823 O GLY A 669 -8.388 -13.749 16.364 1.00 66.03 A O +ATOM 824 N VAL A 670 -10.044 -14.978 17.301 1.00 63.90 A N +ATOM 825 CA VAL A 670 -11.038 -14.732 16.266 1.00 62.80 A C +ATOM 826 C VAL A 670 -11.337 -13.238 16.150 1.00 63.34 A C +ATOM 827 O VAL A 670 -11.945 -12.806 15.173 1.00 63.50 A O +ATOM 828 CB VAL A 670 -12.324 -15.554 16.491 1.00 63.15 A C +ATOM 829 CG1 VAL A 670 -12.050 -17.049 16.451 1.00 61.18 A C +ATOM 830 CG2 VAL A 670 -13.038 -15.174 17.782 1.00 62.59 A C +ATOM 831 N VAL A 671 -10.885 -12.460 17.141 1.00 65.46 A N +ATOM 832 CA VAL A 671 -11.114 -11.023 17.175 1.00 66.32 A C +ATOM 833 C VAL A 671 -10.418 -10.363 15.985 1.00 66.63 A C +ATOM 834 O VAL A 671 -10.801 -9.269 15.576 1.00 72.68 A O +ATOM 835 CB VAL A 671 -10.690 -10.407 18.526 1.00 68.43 A C +ATOM 836 CG1 VAL A 671 -9.182 -10.425 18.739 1.00 65.67 A C +ATOM 837 CG2 VAL A 671 -11.247 -9.005 18.720 1.00 67.42 A C +ATOM 838 N LEU A 672 -9.416 -11.051 15.423 1.00 66.53 A N +ATOM 839 CA LEU A 672 -8.659 -10.559 14.282 1.00 68.18 A C +ATOM 840 C LEU A 672 -9.573 -10.388 13.067 1.00 68.60 A C +ATOM 841 O LEU A 672 -9.258 -9.624 12.157 1.00 69.48 A O +ATOM 842 CB LEU A 672 -7.517 -11.544 14.002 1.00 68.82 A C +ATOM 843 CG LEU A 672 -6.691 -11.301 12.740 1.00 71.56 A C +ATOM 844 CD1 LEU A 672 -5.722 -10.142 12.932 1.00 71.41 A C +ATOM 845 CD2 LEU A 672 -5.933 -12.564 12.362 1.00 73.83 A C +ATOM 846 N LEU A 673 -10.716 -11.087 13.073 1.00 67.59 A N +ATOM 847 CA LEU A 673 -11.631 -11.109 11.942 1.00 68.44 A C +ATOM 848 C LEU A 673 -12.496 -9.850 11.917 1.00 69.02 A C +ATOM 849 O LEU A 673 -13.161 -9.579 10.919 1.00 69.86 A O +ATOM 850 CB LEU A 673 -12.504 -12.367 12.024 1.00 68.29 A C +ATOM 851 CG LEU A 673 -11.811 -13.684 11.675 1.00 68.93 A C +ATOM 852 CD1 LEU A 673 -12.643 -14.873 12.128 1.00 70.12 A C +ATOM 853 CD2 LEU A 673 -11.534 -13.774 10.183 1.00 70.40 A C +ATOM 854 N LEU A 674 -12.487 -9.091 13.018 1.00 71.22 A N +ATOM 855 CA LEU A 674 -13.391 -7.962 13.169 1.00 73.32 A C +ATOM 856 C LEU A 674 -12.774 -6.695 12.586 1.00 75.14 A C +ATOM 857 O LEU A 674 -11.607 -6.390 12.823 1.00 74.22 A O +ATOM 858 CB LEU A 674 -13.736 -7.775 14.650 1.00 72.00 A C +ATOM 859 CG LEU A 674 -14.542 -8.907 15.285 1.00 71.65 A C +ATOM 860 CD1 LEU A 674 -15.096 -8.483 16.636 1.00 71.83 A C +ATOM 861 CD2 LEU A 674 -15.674 -9.345 14.370 1.00 72.10 A C +ATOM 862 N GLU A 675 -13.601 -5.966 11.832 1.00 81.18 A N +ATOM 863 CA GLU A 675 -13.261 -4.665 11.284 1.00 85.88 A C +ATOM 864 C GLU A 675 -12.998 -3.690 12.431 1.00 83.87 A C +ATOM 865 O GLU A 675 -12.063 -2.896 12.369 1.00 84.29 A O +ATOM 866 CB GLU A 675 -14.429 -4.181 10.427 1.00 91.77 A C +ATOM 867 CG GLU A 675 -14.016 -3.481 9.149 1.00100.30 A C +ATOM 868 CD GLU A 675 -15.207 -3.126 8.275 1.00104.31 A C +ATOM 869 OE1 GLU A 675 -15.423 -1.922 8.032 1.00107.10 A O +ATOM 870 OE2 GLU A 675 -15.918 -4.056 7.844 1.00105.32 A O1- +ATOM 871 N TYR A 676 -13.835 -3.772 13.474 1.00 83.64 A N +ATOM 872 CA TYR A 676 -13.765 -2.874 14.614 1.00 85.57 A C +ATOM 873 C TYR A 676 -13.749 -3.686 15.902 1.00 84.41 A C +ATOM 874 O TYR A 676 -14.730 -4.354 16.227 1.00 83.95 A O +ATOM 875 CB TYR A 676 -14.944 -1.897 14.599 1.00 88.94 A C +ATOM 876 CG TYR A 676 -15.008 -1.056 13.351 1.00 93.19 A C +ATOM 877 CD1 TYR A 676 -13.996 -0.155 13.054 1.00 92.87 A C +ATOM 878 CD2 TYR A 676 -16.056 -1.181 12.452 1.00 94.95 A C +ATOM 879 CE1 TYR A 676 -14.028 0.612 11.901 1.00 94.95 A C +ATOM 880 CE2 TYR A 676 -16.107 -0.418 11.296 1.00 95.83 A C +ATOM 881 CZ TYR A 676 -15.089 0.481 11.021 1.00 97.66 A C +ATOM 882 OH TYR A 676 -15.129 1.236 9.886 1.00 99.73 A O +ATOM 883 N ILE A 677 -12.620 -3.626 16.615 1.00 81.57 A N +ATOM 884 CA ILE A 677 -12.507 -4.279 17.906 1.00 83.05 A C +ATOM 885 C ILE A 677 -13.455 -3.573 18.869 1.00 81.62 A C +ATOM 886 O ILE A 677 -13.320 -2.374 19.107 1.00 81.14 A O +ATOM 887 CB ILE A 677 -11.053 -4.267 18.421 1.00 87.03 A C +ATOM 888 CG1 ILE A 677 -10.091 -4.924 17.426 1.00 88.69 A C +ATOM 889 CG2 ILE A 677 -10.966 -4.910 19.800 1.00 85.60 A C +ATOM 890 CD1 ILE A 677 -8.670 -4.406 17.503 1.00 88.84 A C +ATOM 891 N PRO A 678 -14.445 -4.293 19.440 1.00 81.70 A N +ATOM 892 CA PRO A 678 -15.383 -3.686 20.382 1.00 81.42 A C +ATOM 893 C PRO A 678 -14.768 -3.648 21.777 1.00 80.09 A C +ATOM 894 O PRO A 678 -13.843 -4.404 22.071 1.00 79.08 A O +ATOM 895 CB PRO A 678 -16.570 -4.658 20.338 1.00 81.31 A C +ATOM 896 CG PRO A 678 -15.936 -6.010 20.053 1.00 80.45 A C +ATOM 897 CD PRO A 678 -14.705 -5.726 19.217 1.00 80.47 A C +ATOM 898 N GLU A 679 -15.277 -2.748 22.624 1.00 83.03 A N +ATOM 899 CA GLU A 679 -14.928 -2.774 24.035 1.00 85.76 A C +ATOM 900 C GLU A 679 -15.833 -3.778 24.741 1.00 78.79 A C +ATOM 901 O GLU A 679 -17.048 -3.765 24.554 1.00 77.06 A O +ATOM 902 CB GLU A 679 -14.983 -1.376 24.652 1.00 94.24 A C +ATOM 903 CG GLU A 679 -13.623 -0.700 24.694 1.00105.00 A C +ATOM 904 CD GLU A 679 -13.647 0.816 24.794 1.00112.30 A C +ATOM 905 OE1 GLU A 679 -12.946 1.469 23.995 1.00114.74 A O +ATOM 906 OE2 GLU A 679 -14.361 1.345 25.673 1.00117.75 A O1- +ATOM 907 N ILE A 680 -15.218 -4.652 25.543 1.00 73.63 A N +ATOM 908 CA ILE A 680 -15.913 -5.806 26.088 1.00 72.69 A C +ATOM 909 C ILE A 680 -15.840 -5.796 27.614 1.00 73.10 A C +ATOM 910 O ILE A 680 -16.420 -6.663 28.261 1.00 75.02 A O +ATOM 911 CB ILE A 680 -15.361 -7.119 25.491 1.00 71.64 A C +ATOM 912 CG1 ILE A 680 -13.847 -7.245 25.694 1.00 71.34 A C +ATOM 913 CG2 ILE A 680 -15.753 -7.251 24.025 1.00 65.71 A C +ATOM 914 CD1 ILE A 680 -13.346 -8.669 25.791 1.00 72.16 A C +ATOM 915 N THR A 681 -15.123 -4.817 28.179 1.00 73.70 A N +ATOM 916 CA THR A 681 -15.043 -4.665 29.624 1.00 74.60 A C +ATOM 917 C THR A 681 -16.384 -4.168 30.158 1.00 72.01 A C +ATOM 918 O THR A 681 -17.077 -3.401 29.492 1.00 73.62 A O +ATOM 919 CB THR A 681 -13.899 -3.728 30.032 1.00 75.30 A C +ATOM 920 CG2 THR A 681 -12.529 -4.311 29.757 1.00 72.55 A C +ATOM 921 OG1 THR A 681 -14.063 -2.509 29.307 1.00 76.21 A O +ATOM 922 N LEU A 682 -16.739 -4.624 31.361 1.00 69.56 A N +ATOM 923 CA LEU A 682 -18.006 -4.261 31.969 1.00 70.45 A C +ATOM 924 C LEU A 682 -17.742 -3.388 33.188 1.00 70.62 A C +ATOM 925 O LEU A 682 -16.673 -3.474 33.791 1.00 71.39 A O +ATOM 926 CB LEU A 682 -18.760 -5.537 32.356 1.00 71.49 A C +ATOM 927 CG LEU A 682 -19.320 -6.345 31.186 1.00 75.42 A C +ATOM 928 CD1 LEU A 682 -19.868 -7.671 31.674 1.00 76.91 A C +ATOM 929 CD2 LEU A 682 -20.403 -5.568 30.449 1.00 77.63 A C +ATOM 930 N PRO A 683 -18.711 -2.536 33.599 1.00 70.00 A N +ATOM 931 CA PRO A 683 -18.551 -1.728 34.808 1.00 69.15 A C +ATOM 932 C PRO A 683 -18.537 -2.658 36.015 1.00 69.61 A C +ATOM 933 O PRO A 683 -18.998 -3.796 35.926 1.00 69.89 A O +ATOM 934 CB PRO A 683 -19.827 -0.877 34.832 1.00 70.05 A C +ATOM 935 CG PRO A 683 -20.834 -1.708 34.067 1.00 71.92 A C +ATOM 936 CD PRO A 683 -20.021 -2.344 32.959 1.00 70.03 A C +ATOM 937 N VAL A 684 -17.995 -2.168 37.135 1.00 69.03 A N +ATOM 938 CA VAL A 684 -18.082 -2.903 38.385 1.00 68.06 A C +ATOM 939 C VAL A 684 -19.555 -2.987 38.784 1.00 66.65 A C +ATOM 940 O VAL A 684 -20.317 -2.046 38.565 1.00 64.87 A O +ATOM 941 CB VAL A 684 -17.192 -2.304 39.494 1.00 69.56 A C +ATOM 942 CG1 VAL A 684 -15.783 -2.005 39.001 1.00 70.72 A C +ATOM 943 CG2 VAL A 684 -17.806 -1.069 40.132 1.00 70.81 A C +ATOM 944 N ILE A 685 -19.948 -4.141 39.328 1.00 64.73 A N +ATOM 945 CA ILE A 685 -21.343 -4.432 39.614 1.00 68.18 A C +ATOM 946 C ILE A 685 -21.565 -4.268 41.114 1.00 69.28 A C +ATOM 947 O ILE A 685 -21.047 -5.054 41.906 1.00 69.81 A O +ATOM 948 CB ILE A 685 -21.714 -5.851 39.133 1.00 68.86 A C +ATOM 949 CG1 ILE A 685 -21.216 -6.108 37.708 1.00 69.52 A C +ATOM 950 CG2 ILE A 685 -23.209 -6.108 39.283 1.00 66.75 A C +ATOM 951 CD1 ILE A 685 -21.632 -7.437 37.122 1.00 69.29 A C +ATOM 952 N ALA A 686 -22.345 -3.245 41.482 1.00 70.08 A N +ATOM 953 CA ALA A 686 -22.562 -2.901 42.878 1.00 70.80 A C +ATOM 954 C ALA A 686 -23.187 -4.080 43.622 1.00 70.57 A C +ATOM 955 O ALA A 686 -24.116 -4.716 43.126 1.00 67.36 A O +ATOM 956 CB ALA A 686 -23.416 -1.660 42.984 1.00 66.90 A C +ATOM 957 N ALA A 687 -22.646 -4.360 44.813 1.00 71.90 A N +ATOM 958 CA ALA A 687 -23.194 -5.353 45.721 1.00 73.18 A C +ATOM 959 C ALA A 687 -24.644 -5.001 46.042 1.00 73.40 A C +ATOM 960 O ALA A 687 -25.011 -3.828 46.061 1.00 71.09 A O +ATOM 961 CB ALA A 687 -22.362 -5.397 46.978 1.00 73.66 A C +ATOM 962 N LEU A 688 -25.462 -6.028 46.292 1.00 78.49 A N +ATOM 963 CA LEU A 688 -26.804 -5.802 46.803 1.00 83.09 A C +ATOM 964 C LEU A 688 -26.687 -5.279 48.232 1.00 83.81 A C +ATOM 965 O LEU A 688 -25.636 -5.402 48.858 1.00 84.92 A O +ATOM 966 CB LEU A 688 -27.596 -7.115 46.788 1.00 85.29 A C +ATOM 967 CG LEU A 688 -27.452 -8.014 45.559 1.00 83.95 A C +ATOM 968 CD1 LEU A 688 -28.122 -9.357 45.806 1.00 83.48 A C +ATOM 969 CD2 LEU A 688 -28.040 -7.351 44.320 1.00 83.76 A C +ATOM 970 N SER A 689 -27.774 -4.697 48.744 1.00 88.75 A N +ATOM 971 CA SER A 689 -27.837 -4.361 50.157 1.00 94.20 A C +ATOM 972 C SER A 689 -29.141 -4.868 50.769 1.00 93.53 A C +ATOM 973 O SER A 689 -30.044 -5.303 50.055 1.00 93.05 A O +ATOM 974 CB SER A 689 -27.637 -2.887 50.399 1.00 96.47 A C +ATOM 975 OG SER A 689 -27.272 -2.651 51.753 1.00100.25 A O +ATOM 976 N ILE A 690 -29.209 -4.808 52.104 1.00 94.20 A N +ATOM 977 CA ILE A 690 -30.328 -5.330 52.871 1.00 93.60 A C +ATOM 978 C ILE A 690 -30.868 -4.222 53.772 1.00 96.96 A C +ATOM 979 O ILE A 690 -30.116 -3.620 54.536 1.00 93.62 A O +ATOM 980 CB ILE A 690 -29.898 -6.569 53.684 1.00 88.97 A C +ATOM 981 CG1 ILE A 690 -29.517 -7.742 52.776 1.00 82.82 A C +ATOM 982 CG2 ILE A 690 -30.983 -6.959 54.675 1.00 90.61 A C +ATOM 983 CD1 ILE A 690 -28.747 -8.844 53.464 1.00 79.34 A C +ATOM 984 N ALA A 691 -32.184 -3.985 53.683 1.00105.11 A N +ATOM 985 CA ALA A 691 -32.855 -2.929 54.425 1.00113.74 A C +ATOM 986 C ALA A 691 -33.392 -3.452 55.758 1.00119.14 A C +ATOM 987 O ALA A 691 -33.219 -2.806 56.790 1.00123.47 A O +ATOM 988 CB ALA A 691 -33.958 -2.335 53.583 1.00115.46 A C +ATOM 989 N GLU A 692 -34.038 -4.626 55.709 1.00124.13 A N +ATOM 990 CA GLU A 692 -34.792 -5.249 56.790 1.00127.93 A C +ATOM 991 C GLU A 692 -34.155 -5.010 58.161 1.00126.09 A C +ATOM 992 O GLU A 692 -32.976 -5.298 58.362 1.00122.67 A O +ATOM 993 CB GLU A 692 -34.925 -6.747 56.500 1.00134.15 A C +ATOM 994 CG GLU A 692 -35.583 -7.542 57.613 1.00137.35 A C +ATOM 995 CD GLU A 692 -36.970 -7.054 57.985 1.00141.87 A C +ATOM 996 OE1 GLU A 692 -37.106 -6.469 59.065 1.00145.48 A O +ATOM 997 OE2 GLU A 692 -37.907 -7.253 57.186 1.00141.94 A O1- +ATOM 998 N SER A 693 -34.967 -4.514 59.108 1.00126.17 A N +ATOM 999 CA SER A 693 -34.533 -4.297 60.481 1.00126.53 A C +ATOM 1000 C SER A 693 -35.547 -4.840 61.491 1.00126.82 A C +ATOM 1001 O SER A 693 -35.366 -4.661 62.695 1.00128.15 A O +ATOM 1002 CB SER A 693 -34.220 -2.844 60.743 1.00124.85 A C +ATOM 1003 OG SER A 693 -33.776 -2.656 62.080 1.00125.40 A O +ATOM 1004 N SER A 694 -36.609 -5.496 61.005 1.00126.11 A N +ATOM 1005 CA SER A 694 -37.485 -6.275 61.869 1.00121.45 A C +ATOM 1006 C SER A 694 -36.694 -7.426 62.487 1.00120.20 A C +ATOM 1007 O SER A 694 -35.680 -7.855 61.939 1.00122.72 A O +ATOM 1008 CB SER A 694 -38.704 -6.775 61.130 1.00120.34 A C +ATOM 1009 OG SER A 694 -39.213 -7.958 61.728 1.00119.96 A O +ATOM 1010 N THR A 695 -37.187 -7.924 63.625 1.00118.26 A N +ATOM 1011 CA THR A 695 -36.449 -8.871 64.445 1.00115.97 A C +ATOM 1012 C THR A 695 -37.107 -10.249 64.412 1.00113.42 A C +ATOM 1013 O THR A 695 -36.610 -11.184 65.038 1.00110.45 A O +ATOM 1014 CB THR A 695 -36.282 -8.341 65.876 1.00116.39 A C +ATOM 1015 CG2 THR A 695 -35.213 -7.276 65.987 1.00114.37 A C +ATOM 1016 OG1 THR A 695 -37.531 -7.804 66.312 1.00119.39 A O +ATOM 1017 N GLN A 696 -38.221 -10.367 63.677 1.00114.46 A N +ATOM 1018 CA GLN A 696 -38.931 -11.631 63.549 1.00118.70 A C +ATOM 1019 C GLN A 696 -38.093 -12.584 62.704 1.00118.86 A C +ATOM 1020 O GLN A 696 -37.507 -12.170 61.706 1.00118.08 A O +ATOM 1021 CB GLN A 696 -40.295 -11.433 62.884 1.00123.27 A C +ATOM 1022 CG GLN A 696 -41.017 -10.162 63.307 1.00129.03 A C +ATOM 1023 CD GLN A 696 -42.365 -10.009 62.644 1.00133.69 A C +ATOM 1024 NE2 GLN A 696 -42.986 -8.859 62.852 1.00133.49 A N +ATOM 1025 OE1 GLN A 696 -42.854 -10.906 61.958 1.00134.04 A O +ATOM 1026 N LYS A 697 -38.067 -13.860 63.105 1.00120.19 A N +ATOM 1027 CA LYS A 697 -37.224 -14.865 62.476 1.00121.35 A C +ATOM 1028 C LYS A 697 -37.681 -15.130 61.042 1.00124.01 A C +ATOM 1029 O LYS A 697 -36.850 -15.333 60.160 1.00122.78 A O +ATOM 1030 CB LYS A 697 -37.194 -16.146 63.318 1.00118.23 A C +ATOM 1031 CG LYS A 697 -36.404 -17.309 62.727 1.00117.26 A C +ATOM 1032 CD LYS A 697 -37.265 -18.337 62.018 1.00120.31 A C +ATOM 1033 CE LYS A 697 -37.836 -19.383 62.952 1.00122.29 A C +ATOM 1034 NZ LYS A 697 -36.771 -20.218 63.557 1.00122.20 A N1+ +ATOM 1035 N GLU A 698 -39.001 -15.119 60.822 1.00128.74 A N +ATOM 1036 CA GLU A 698 -39.575 -15.514 59.544 1.00129.96 A C +ATOM 1037 C GLU A 698 -39.164 -14.539 58.440 1.00124.49 A C +ATOM 1038 O GLU A 698 -38.851 -14.964 57.330 1.00124.50 A O +ATOM 1039 CB GLU A 698 -41.088 -15.736 59.662 1.00135.38 A C +ATOM 1040 CG GLU A 698 -41.890 -14.500 60.042 1.00142.70 A C +ATOM 1041 CD GLU A 698 -42.809 -13.950 58.962 1.00147.63 A C +ATOM 1042 OE1 GLU A 698 -43.445 -12.905 59.208 1.00148.78 A O +ATOM 1043 OE2 GLU A 698 -42.899 -14.571 57.882 1.00151.73 A O1- +ATOM 1044 N LYS A 699 -39.147 -13.239 58.761 1.00117.62 A N +ATOM 1045 CA LYS A 699 -38.854 -12.208 57.778 1.00114.58 A C +ATOM 1046 C LYS A 699 -37.346 -12.099 57.566 1.00113.77 A C +ATOM 1047 O LYS A 699 -36.904 -11.642 56.516 1.00115.37 A O +ATOM 1048 CB LYS A 699 -39.495 -10.878 58.186 1.00114.33 A C +ATOM 1049 CG LYS A 699 -40.989 -10.963 58.467 1.00119.51 A C +ATOM 1050 CD LYS A 699 -41.750 -9.676 58.246 1.00119.35 A C +ATOM 1051 CE LYS A 699 -41.425 -8.604 59.264 1.00118.85 A C +ATOM 1052 NZ LYS A 699 -42.405 -7.495 59.216 1.00118.02 A N1+ +ATOM 1053 N ILE A 700 -36.570 -12.531 58.567 1.00108.57 A N +ATOM 1054 CA ILE A 700 -35.120 -12.567 58.461 1.00103.28 A C +ATOM 1055 C ILE A 700 -34.722 -13.658 57.467 1.00104.76 A C +ATOM 1056 O ILE A 700 -33.831 -13.448 56.646 1.00106.79 A O +ATOM 1057 CB ILE A 700 -34.466 -12.742 59.849 1.00100.92 A C +ATOM 1058 CG1 ILE A 700 -34.481 -11.431 60.641 1.00104.46 A C +ATOM 1059 CG2 ILE A 700 -33.056 -13.307 59.730 1.00 96.46 A C +ATOM 1060 CD1 ILE A 700 -34.299 -11.607 62.134 1.00104.59 A C +ATOM 1061 N ILE A 701 -35.409 -14.805 57.533 1.00102.85 A N +ATOM 1062 CA ILE A 701 -35.098 -15.949 56.689 1.00100.48 A C +ATOM 1063 C ILE A 701 -35.475 -15.642 55.240 1.00 98.03 A C +ATOM 1064 O ILE A 701 -34.734 -15.996 54.325 1.00 95.80 A O +ATOM 1065 CB ILE A 701 -35.760 -17.243 57.215 1.00 99.64 A C +ATOM 1066 CG1 ILE A 701 -35.244 -17.635 58.605 1.00100.76 A C +ATOM 1067 CG2 ILE A 701 -35.624 -18.390 56.220 1.00 96.21 A C +ATOM 1068 CD1 ILE A 701 -33.739 -17.782 58.711 1.00101.21 A C +ATOM 1069 N LYS A 702 -36.621 -14.982 55.035 1.00 97.88 A N +ATOM 1070 CA LYS A 702 -37.069 -14.701 53.679 1.00101.61 A C +ATOM 1071 C LYS A 702 -36.256 -13.553 53.084 1.00 99.53 A C +ATOM 1072 O LYS A 702 -36.002 -13.544 51.883 1.00102.36 A O +ATOM 1073 CB LYS A 702 -38.585 -14.485 53.589 1.00103.07 A C +ATOM 1074 CG LYS A 702 -39.195 -14.756 52.216 1.00110.65 A C +ATOM 1075 CD LYS A 702 -38.901 -16.149 51.667 1.00115.20 A C +ATOM 1076 CE LYS A 702 -39.341 -16.359 50.232 1.00114.39 A C +ATOM 1077 NZ LYS A 702 -39.021 -17.724 49.751 1.00112.11 A N1+ +ATOM 1078 N THR A 703 -35.844 -12.601 53.934 1.00 95.10 A N +ATOM 1079 CA THR A 703 -34.918 -11.554 53.530 1.00 90.32 A C +ATOM 1080 C THR A 703 -33.638 -12.193 52.993 1.00 87.63 A C +ATOM 1081 O THR A 703 -33.074 -11.716 52.010 1.00 84.44 A O +ATOM 1082 CB THR A 703 -34.638 -10.570 54.675 1.00 89.58 A C +ATOM 1083 CG2 THR A 703 -33.686 -9.459 54.290 1.00 88.91 A C +ATOM 1084 OG1 THR A 703 -35.881 -9.988 55.064 1.00 90.60 A O +ATOM 1085 N ILE A 704 -33.199 -13.278 53.645 1.00 84.48 A N +ATOM 1086 CA ILE A 704 -32.037 -14.034 53.204 1.00 84.90 A C +ATOM 1087 C ILE A 704 -32.346 -14.687 51.858 1.00 89.17 A C +ATOM 1088 O ILE A 704 -31.544 -14.602 50.930 1.00 90.62 A O +ATOM 1089 CB ILE A 704 -31.594 -15.074 54.256 1.00 83.18 A C +ATOM 1090 CG1 ILE A 704 -31.051 -14.409 55.525 1.00 83.20 A C +ATOM 1091 CG2 ILE A 704 -30.585 -16.049 53.661 1.00 81.24 A C +ATOM 1092 CD1 ILE A 704 -30.685 -15.378 56.627 1.00 84.70 A C +ATOM 1093 N ASP A 705 -33.515 -15.332 51.768 1.00 90.39 A N +ATOM 1094 CA ASP A 705 -33.878 -16.111 50.594 1.00 90.64 A C +ATOM 1095 C ASP A 705 -34.040 -15.196 49.382 1.00 87.95 A C +ATOM 1096 O ASP A 705 -33.643 -15.563 48.278 1.00 87.25 A O +ATOM 1097 CB ASP A 705 -35.097 -16.999 50.857 1.00 99.03 A C +ATOM 1098 CG ASP A 705 -34.787 -18.219 51.712 1.00104.06 A C +ATOM 1099 OD1 ASP A 705 -33.677 -18.776 51.568 1.00104.42 A O +ATOM 1100 OD2 ASP A 705 -35.660 -18.607 52.516 1.00106.86 A O1- +ATOM 1101 N ASN A 706 -34.616 -14.007 49.606 1.00 85.69 A N +ATOM 1102 CA ASN A 706 -34.785 -13.011 48.559 1.00 86.68 A C +ATOM 1103 C ASN A 706 -33.417 -12.547 48.070 1.00 82.76 A C +ATOM 1104 O ASN A 706 -33.215 -12.348 46.873 1.00 80.32 A O +ATOM 1105 CB ASN A 706 -35.604 -11.807 49.030 1.00 89.89 A C +ATOM 1106 CG ASN A 706 -37.044 -12.150 49.353 1.00 96.05 A C +ATOM 1107 ND2 ASN A 706 -37.659 -11.366 50.224 1.00 95.04 A N +ATOM 1108 OD1 ASN A 706 -37.597 -13.112 48.823 1.00100.49 A O +ATOM 1109 N PHE A 707 -32.492 -12.386 49.020 1.00 77.23 A N +ATOM 1110 CA PHE A 707 -31.170 -11.861 48.734 1.00 75.57 A C +ATOM 1111 C PHE A 707 -30.434 -12.787 47.770 1.00 76.25 A C +ATOM 1112 O PHE A 707 -29.836 -12.319 46.802 1.00 74.49 A O +ATOM 1113 CB PHE A 707 -30.378 -11.660 50.028 1.00 71.82 A C +ATOM 1114 CG PHE A 707 -29.085 -10.913 49.838 1.00 69.76 A C +ATOM 1115 CD1 PHE A 707 -29.058 -9.528 49.871 1.00 68.83 A C +ATOM 1116 CD2 PHE A 707 -27.899 -11.594 49.604 1.00 70.54 A C +ATOM 1117 CE1 PHE A 707 -27.868 -8.839 49.697 1.00 68.29 A C +ATOM 1118 CE2 PHE A 707 -26.711 -10.903 49.421 1.00 68.64 A C +ATOM 1119 CZ PHE A 707 -26.697 -9.527 49.471 1.00 68.37 A C +ATOM 1120 N LEU A 708 -30.490 -14.095 48.049 1.00 75.87 A N +ATOM 1121 CA LEU A 708 -29.784 -15.085 47.252 1.00 76.24 A C +ATOM 1122 C LEU A 708 -30.432 -15.208 45.875 1.00 77.84 A C +ATOM 1123 O LEU A 708 -29.743 -15.483 44.894 1.00 76.17 A O +ATOM 1124 CB LEU A 708 -29.775 -16.429 47.988 1.00 75.46 A C +ATOM 1125 CG LEU A 708 -28.873 -16.513 49.220 1.00 74.33 A C +ATOM 1126 CD1 LEU A 708 -29.108 -17.816 49.968 1.00 73.91 A C +ATOM 1127 CD2 LEU A 708 -27.408 -16.385 48.836 1.00 74.22 A C +ATOM 1128 N GLU A 709 -31.753 -14.992 45.814 1.00 78.30 A N +ATOM 1129 CA GLU A 709 -32.481 -15.018 44.555 1.00 81.37 A C +ATOM 1130 C GLU A 709 -32.095 -13.809 43.707 1.00 78.47 A C +ATOM 1131 O GLU A 709 -31.945 -13.933 42.493 1.00 79.85 A O +ATOM 1132 CB GLU A 709 -33.994 -15.089 44.778 1.00 88.90 A C +ATOM 1133 CG GLU A 709 -34.538 -16.508 44.874 1.00 99.93 A C +ATOM 1134 CD GLU A 709 -34.518 -17.351 43.605 1.00107.88 A C +ATOM 1135 OE1 GLU A 709 -34.136 -16.826 42.536 1.00110.13 A O +ATOM 1136 OE2 GLU A 709 -34.890 -18.540 43.687 1.00114.77 A O1- +ATOM 1137 N LYS A 710 -31.932 -12.650 44.360 1.00 76.12 A N +ATOM 1138 CA LYS A 710 -31.542 -11.421 43.685 1.00 74.98 A C +ATOM 1139 C LYS A 710 -30.115 -11.545 43.152 1.00 71.25 A C +ATOM 1140 O LYS A 710 -29.813 -11.040 42.073 1.00 69.53 A O +ATOM 1141 CB LYS A 710 -31.694 -10.205 44.606 1.00 75.96 A C +ATOM 1142 CG LYS A 710 -33.116 -9.684 44.779 1.00 81.30 A C +ATOM 1143 CD LYS A 710 -33.798 -9.311 43.475 1.00 86.36 A C +ATOM 1144 CE LYS A 710 -35.289 -9.094 43.625 1.00 90.14 A C +ATOM 1145 NZ LYS A 710 -36.035 -9.528 42.419 1.00 95.54 A N1+ +ATOM 1146 N ARG A 711 -29.255 -12.227 43.919 1.00 67.76 A N +ATOM 1147 CA ARG A 711 -27.874 -12.478 43.540 1.00 67.90 A C +ATOM 1148 C ARG A 711 -27.832 -13.327 42.270 1.00 69.94 A C +ATOM 1149 O ARG A 711 -27.000 -13.098 41.394 1.00 68.84 A O +ATOM 1150 CB ARG A 711 -27.126 -13.141 44.702 1.00 67.96 A C +ATOM 1151 CG ARG A 711 -25.710 -13.603 44.378 1.00 67.82 A C +ATOM 1152 CD ARG A 711 -25.657 -15.082 44.051 1.00 66.80 A C +ATOM 1153 NE ARG A 711 -24.363 -15.550 43.571 1.00 67.78 A N +ATOM 1154 CZ ARG A 711 -24.112 -16.802 43.198 1.00 67.01 A C +ATOM 1155 NH1 ARG A 711 -25.071 -17.714 43.244 1.00 63.32 A N1+ +ATOM 1156 NH2 ARG A 711 -22.907 -17.138 42.774 1.00 65.77 A N +ATOM 1157 N TYR A 712 -28.740 -14.305 42.188 1.00 69.41 A N +ATOM 1158 CA TYR A 712 -28.825 -15.185 41.038 1.00 69.36 A C +ATOM 1159 C TYR A 712 -29.226 -14.387 39.798 1.00 70.94 A C +ATOM 1160 O TYR A 712 -28.551 -14.462 38.772 1.00 67.60 A O +ATOM 1161 CB TYR A 712 -29.788 -16.343 41.311 1.00 73.69 A C +ATOM 1162 CG TYR A 712 -29.729 -17.428 40.269 1.00 75.80 A C +ATOM 1163 CD1 TYR A 712 -30.528 -17.373 39.136 1.00 73.84 A C +ATOM 1164 CD2 TYR A 712 -28.846 -18.490 40.396 1.00 75.97 A C +ATOM 1165 CE1 TYR A 712 -30.464 -18.356 38.161 1.00 75.36 A C +ATOM 1166 CE2 TYR A 712 -28.771 -19.482 39.430 1.00 76.55 A C +ATOM 1167 CZ TYR A 712 -29.582 -19.413 38.309 1.00 76.38 A C +ATOM 1168 OH TYR A 712 -29.517 -20.389 37.358 1.00 79.28 A O +ATOM 1169 N GLU A 713 -30.316 -13.616 39.919 1.00 71.27 A N +ATOM 1170 CA GLU A 713 -30.869 -12.831 38.824 1.00 70.65 A C +ATOM 1171 C GLU A 713 -29.809 -11.902 38.239 1.00 67.62 A C +ATOM 1172 O GLU A 713 -29.770 -11.707 37.027 1.00 69.23 A O +ATOM 1173 CB GLU A 713 -32.093 -12.036 39.284 1.00 76.56 A C +ATOM 1174 CG GLU A 713 -33.278 -12.916 39.646 1.00 85.93 A C +ATOM 1175 CD GLU A 713 -34.476 -12.217 40.270 1.00 92.72 A C +ATOM 1176 OE1 GLU A 713 -34.390 -10.999 40.539 1.00 98.27 A O +ATOM 1177 OE2 GLU A 713 -35.500 -12.896 40.483 1.00 95.18 A O1- +ATOM 1178 N LYS A 714 -28.956 -11.339 39.105 1.00 63.86 A N +ATOM 1179 CA LYS A 714 -27.918 -10.420 38.667 1.00 62.27 A C +ATOM 1180 C LYS A 714 -27.037 -11.092 37.615 1.00 62.75 A C +ATOM 1181 O LYS A 714 -26.707 -10.475 36.602 1.00 60.52 A O +ATOM 1182 CB LYS A 714 -27.087 -9.911 39.847 1.00 61.30 A C +ATOM 1183 CG LYS A 714 -26.071 -8.829 39.496 1.00 61.20 A C +ATOM 1184 CD LYS A 714 -26.686 -7.582 38.886 1.00 63.05 A C +ATOM 1185 CE LYS A 714 -27.574 -6.815 39.847 1.00 65.11 A C +ATOM 1186 NZ LYS A 714 -28.002 -5.512 39.284 1.00 66.58 A N1+ +ATOM 1187 N TRP A 715 -26.673 -12.357 37.867 1.00 60.92 A N +ATOM 1188 CA TRP A 715 -25.882 -13.142 36.933 1.00 61.59 A C +ATOM 1189 C TRP A 715 -26.643 -13.308 35.618 1.00 60.92 A C +ATOM 1190 O TRP A 715 -26.073 -13.108 34.548 1.00 61.05 A O +ATOM 1191 CB TRP A 715 -25.492 -14.500 37.533 1.00 61.42 A C +ATOM 1192 CG TRP A 715 -24.328 -14.472 38.476 1.00 61.96 A C +ATOM 1193 CD1 TRP A 715 -24.323 -14.010 39.761 1.00 61.67 A C +ATOM 1194 CD2 TRP A 715 -22.999 -14.972 38.229 1.00 62.88 A C +ATOM 1195 CE2 TRP A 715 -22.251 -14.757 39.408 1.00 61.79 A C +ATOM 1196 CE3 TRP A 715 -22.367 -15.573 37.133 1.00 62.10 A C +ATOM 1197 NE1 TRP A 715 -23.083 -14.167 40.320 1.00 62.94 A N +ATOM 1198 CZ2 TRP A 715 -20.907 -15.118 39.516 1.00 62.77 A C +ATOM 1199 CZ3 TRP A 715 -21.038 -15.927 37.239 1.00 62.87 A C +ATOM 1200 CH2 TRP A 715 -20.318 -15.701 38.415 1.00 62.47 A C +ATOM 1201 N ILE A 716 -27.932 -13.660 35.714 1.00 61.91 A N +ATOM 1202 CA ILE A 716 -28.765 -13.894 34.543 1.00 63.97 A C +ATOM 1203 C ILE A 716 -28.908 -12.597 33.746 1.00 66.60 A C +ATOM 1204 O ILE A 716 -28.802 -12.608 32.521 1.00 71.50 A O +ATOM 1205 CB ILE A 716 -30.132 -14.510 34.929 1.00 64.16 A C +ATOM 1206 CG1 ILE A 716 -29.994 -15.894 35.575 1.00 62.56 A C +ATOM 1207 CG2 ILE A 716 -31.086 -14.536 33.741 1.00 60.66 A C +ATOM 1208 CD1 ILE A 716 -29.083 -16.861 34.840 1.00 61.92 A C +ATOM 1209 N GLU A 717 -29.121 -11.482 34.455 1.00 67.56 A N +ATOM 1210 CA GLU A 717 -29.371 -10.182 33.849 1.00 67.99 A C +ATOM 1211 C GLU A 717 -28.123 -9.689 33.112 1.00 64.57 A C +ATOM 1212 O GLU A 717 -28.227 -9.163 32.006 1.00 64.31 A O +ATOM 1213 CB GLU A 717 -29.894 -9.221 34.923 1.00 73.57 A C +ATOM 1214 CG GLU A 717 -29.820 -7.743 34.573 1.00 84.48 A C +ATOM 1215 CD GLU A 717 -29.977 -6.800 35.760 1.00 94.03 A C +ATOM 1216 OE1 GLU A 717 -29.728 -5.589 35.583 1.00 95.57 A O +ATOM 1217 OE2 GLU A 717 -30.350 -7.276 36.859 1.00 95.49 A O1- +ATOM 1218 N VAL A 718 -26.945 -9.872 33.722 1.00 61.52 A N +ATOM 1219 CA VAL A 718 -25.699 -9.405 33.130 1.00 60.28 A C +ATOM 1220 C VAL A 718 -25.387 -10.235 31.885 1.00 59.94 A C +ATOM 1221 O VAL A 718 -24.921 -9.704 30.878 1.00 58.66 A O +ATOM 1222 CB VAL A 718 -24.537 -9.412 34.146 1.00 59.96 A C +ATOM 1223 CG1 VAL A 718 -23.188 -9.176 33.480 1.00 57.57 A C +ATOM 1224 CG2 VAL A 718 -24.760 -8.393 35.255 1.00 58.25 A C +ATOM 1225 N TYR A 719 -25.662 -11.543 31.964 1.00 59.89 A N +ATOM 1226 CA TYR A 719 -25.463 -12.451 30.847 1.00 60.66 A C +ATOM 1227 C TYR A 719 -26.305 -12.014 29.650 1.00 63.88 A C +ATOM 1228 O TYR A 719 -25.801 -11.962 28.529 1.00 65.64 A O +ATOM 1229 CB TYR A 719 -25.790 -13.891 31.251 1.00 60.75 A C +ATOM 1230 CG TYR A 719 -24.726 -14.624 32.034 1.00 58.54 A C +ATOM 1231 CD1 TYR A 719 -23.435 -14.132 32.155 1.00 55.42 A C +ATOM 1232 CD2 TYR A 719 -25.010 -15.844 32.628 1.00 57.29 A C +ATOM 1233 CE1 TYR A 719 -22.464 -14.822 32.865 1.00 54.88 A C +ATOM 1234 CE2 TYR A 719 -24.052 -16.545 33.342 1.00 56.29 A C +ATOM 1235 CZ TYR A 719 -22.772 -16.033 33.459 1.00 54.95 A C +ATOM 1236 OH TYR A 719 -21.829 -16.731 34.155 1.00 55.57 A O +ATOM 1237 N LYS A 720 -27.585 -11.701 29.897 1.00 65.60 A N +ATOM 1238 CA LYS A 720 -28.489 -11.237 28.855 1.00 66.57 A C +ATOM 1239 C LYS A 720 -27.944 -9.960 28.220 1.00 64.79 A C +ATOM 1240 O LYS A 720 -28.025 -9.790 27.007 1.00 67.67 A O +ATOM 1241 CB LYS A 720 -29.893 -10.975 29.409 1.00 70.54 A C +ATOM 1242 CG LYS A 720 -30.824 -12.180 29.431 1.00 77.47 A C +ATOM 1243 CD LYS A 720 -32.255 -11.842 29.050 1.00 82.87 A C +ATOM 1244 CE LYS A 720 -33.154 -11.556 30.235 1.00 85.51 A C +ATOM 1245 NZ LYS A 720 -33.500 -12.796 30.972 1.00 90.47 A N1+ +ATOM 1246 N LEU A 721 -27.399 -9.068 29.054 1.00 63.62 A N +ATOM 1247 CA LEU A 721 -26.898 -7.786 28.586 1.00 65.38 A C +ATOM 1248 C LEU A 721 -25.758 -8.011 27.595 1.00 64.96 A C +ATOM 1249 O LEU A 721 -25.778 -7.455 26.498 1.00 65.45 A O +ATOM 1250 CB LEU A 721 -26.454 -6.940 29.784 1.00 67.96 A C +ATOM 1251 CG LEU A 721 -26.032 -5.507 29.461 1.00 70.95 A C +ATOM 1252 CD1 LEU A 721 -26.761 -4.518 30.354 1.00 75.76 A C +ATOM 1253 CD2 LEU A 721 -24.527 -5.333 29.588 1.00 72.35 A C +ATOM 1254 N VAL A 722 -24.787 -8.848 27.988 1.00 61.90 A N +ATOM 1255 CA VAL A 722 -23.613 -9.120 27.173 1.00 60.32 A C +ATOM 1256 C VAL A 722 -24.039 -9.773 25.857 1.00 60.68 A C +ATOM 1257 O VAL A 722 -23.535 -9.419 24.793 1.00 59.79 A O +ATOM 1258 CB VAL A 722 -22.568 -9.960 27.935 1.00 61.53 A C +ATOM 1259 CG1 VAL A 722 -21.458 -10.463 27.022 1.00 60.14 A C +ATOM 1260 CG2 VAL A 722 -21.977 -9.184 29.101 1.00 60.15 A C +ATOM 1261 N LYS A 723 -24.990 -10.707 25.935 1.00 60.44 A N +ATOM 1262 CA LYS A 723 -25.455 -11.422 24.758 1.00 61.83 A C +ATOM 1263 C LYS A 723 -26.136 -10.462 23.777 1.00 63.58 A C +ATOM 1264 O LYS A 723 -25.987 -10.614 22.564 1.00 65.27 A O +ATOM 1265 CB LYS A 723 -26.325 -12.611 25.175 1.00 62.40 A C +ATOM 1266 CG LYS A 723 -26.840 -13.468 24.031 1.00 62.99 A C +ATOM 1267 CD LYS A 723 -28.266 -13.148 23.656 1.00 63.11 A C +ATOM 1268 CE LYS A 723 -28.526 -13.382 22.184 1.00 67.58 A C +ATOM 1269 NZ LYS A 723 -29.971 -13.540 21.902 1.00 72.00 A N1+ +ATOM 1270 N ALA A 724 -26.869 -9.471 24.303 1.00 63.21 A N +ATOM 1271 CA ALA A 724 -27.549 -8.482 23.474 1.00 61.91 A C +ATOM 1272 C ALA A 724 -26.541 -7.534 22.823 1.00 62.24 A C +ATOM 1273 O ALA A 724 -26.719 -7.136 21.674 1.00 66.69 A O +ATOM 1274 CB ALA A 724 -28.584 -7.730 24.277 1.00 58.58 A C +ATOM 1275 N LYS A 725 -25.482 -7.177 23.559 1.00 61.33 A N +ATOM 1276 CA LYS A 725 -24.409 -6.370 22.999 1.00 65.50 A C +ATOM 1277 C LYS A 725 -23.722 -7.137 21.870 1.00 68.34 A C +ATOM 1278 O LYS A 725 -23.382 -6.553 20.841 1.00 69.57 A O +ATOM 1279 CB LYS A 725 -23.404 -5.964 24.082 1.00 66.17 A C +ATOM 1280 CG LYS A 725 -23.684 -4.635 24.772 1.00 69.69 A C +ATOM 1281 CD LYS A 725 -23.018 -4.502 26.129 1.00 73.82 A C +ATOM 1282 CE LYS A 725 -21.508 -4.383 26.069 1.00 75.82 A C +ATOM 1283 NZ LYS A 725 -21.085 -3.013 25.697 1.00 75.81 A N1+ +ATOM 1284 N TRP A 726 -23.525 -8.446 22.080 1.00 66.10 A N +ATOM 1285 CA TRP A 726 -22.867 -9.306 21.111 1.00 65.03 A C +ATOM 1286 C TRP A 726 -23.689 -9.345 19.826 1.00 65.30 A C +ATOM 1287 O TRP A 726 -23.162 -9.093 18.743 1.00 65.15 A O +ATOM 1288 CB TRP A 726 -22.642 -10.703 21.708 1.00 63.93 A C +ATOM 1289 CG TRP A 726 -22.340 -11.784 20.714 1.00 63.03 A C +ATOM 1290 CD1 TRP A 726 -21.130 -12.085 20.159 1.00 61.35 A C +ATOM 1291 CD2 TRP A 726 -23.276 -12.733 20.172 1.00 62.37 A C +ATOM 1292 CE2 TRP A 726 -22.553 -13.570 19.292 1.00 62.48 A C +ATOM 1293 CE3 TRP A 726 -24.648 -12.953 20.335 1.00 61.61 A C +ATOM 1294 NE1 TRP A 726 -21.249 -13.149 19.304 1.00 60.42 A N +ATOM 1295 CZ2 TRP A 726 -23.162 -14.606 18.583 1.00 61.34 A C +ATOM 1296 CZ3 TRP A 726 -25.249 -13.973 19.630 1.00 61.02 A C +ATOM 1297 CH2 TRP A 726 -24.514 -14.790 18.770 1.00 61.39 A C +ATOM 1298 N LEU A 727 -24.989 -9.619 19.975 1.00 67.51 A N +ATOM 1299 CA LEU A 727 -25.894 -9.798 18.852 1.00 70.86 A C +ATOM 1300 C LEU A 727 -25.934 -8.533 17.996 1.00 76.50 A C +ATOM 1301 O LEU A 727 -26.074 -8.619 16.777 1.00 80.53 A O +ATOM 1302 CB LEU A 727 -27.282 -10.152 19.395 1.00 69.29 A C +ATOM 1303 CG LEU A 727 -28.363 -10.434 18.351 1.00 69.88 A C +ATOM 1304 CD1 LEU A 727 -28.089 -11.741 17.619 1.00 69.59 A C +ATOM 1305 CD2 LEU A 727 -29.739 -10.469 19.002 1.00 69.02 A C +ATOM 1306 N GLY A 728 -25.781 -7.370 18.642 1.00 78.02 A N +ATOM 1307 CA GLY A 728 -25.987 -6.090 17.987 1.00 72.57 A C +ATOM 1308 C GLY A 728 -24.703 -5.464 17.448 1.00 72.80 A C +ATOM 1309 O GLY A 728 -24.771 -4.600 16.578 1.00 76.34 A O +ATOM 1310 N THR A 729 -23.538 -5.886 17.960 1.00 72.13 A N +ATOM 1311 CA THR A 729 -22.303 -5.183 17.634 1.00 72.10 A C +ATOM 1312 C THR A 729 -21.187 -6.120 17.169 1.00 72.09 A C +ATOM 1313 O THR A 729 -20.278 -5.680 16.470 1.00 74.94 A O +ATOM 1314 CB THR A 729 -21.818 -4.290 18.787 1.00 74.61 A C +ATOM 1315 CG2 THR A 729 -22.834 -3.255 19.222 1.00 73.58 A C +ATOM 1316 OG1 THR A 729 -21.428 -5.094 19.902 1.00 75.91 A O +ATOM 1317 N VAL A 730 -21.230 -7.397 17.569 1.00 69.13 A N +ATOM 1318 CA VAL A 730 -20.121 -8.293 17.269 1.00 66.49 A C +ATOM 1319 C VAL A 730 -20.547 -9.313 16.216 1.00 64.98 A C +ATOM 1320 O VAL A 730 -19.840 -9.525 15.231 1.00 63.09 A O +ATOM 1321 CB VAL A 730 -19.561 -8.967 18.538 1.00 64.81 A C +ATOM 1322 CG1 VAL A 730 -18.588 -10.088 18.208 1.00 62.83 A C +ATOM 1323 CG2 VAL A 730 -18.907 -7.953 19.463 1.00 65.32 A C +ATOM 1324 N ASN A 731 -21.711 -9.931 16.442 1.00 62.26 A N +ATOM 1325 CA ASN A 731 -22.245 -10.945 15.551 1.00 62.01 A C +ATOM 1326 C ASN A 731 -22.443 -10.358 14.157 1.00 64.20 A C +ATOM 1327 O ASN A 731 -22.170 -11.025 13.164 1.00 68.41 A O +ATOM 1328 CB ASN A 731 -23.547 -11.539 16.090 1.00 62.62 A C +ATOM 1329 CG ASN A 731 -23.980 -12.774 15.331 1.00 63.40 A C +ATOM 1330 ND2 ASN A 731 -25.200 -12.759 14.822 1.00 63.56 A N +ATOM 1331 OD1 ASN A 731 -23.223 -13.735 15.207 1.00 64.01 A O +ATOM 1332 N THR A 732 -22.915 -9.106 14.110 1.00 65.28 A N +ATOM 1333 CA THR A 732 -23.169 -8.384 12.873 1.00 65.42 A C +ATOM 1334 C THR A 732 -21.890 -8.283 12.040 1.00 67.18 A C +ATOM 1335 O THR A 732 -21.950 -8.353 10.815 1.00 68.12 A O +ATOM 1336 CB THR A 732 -23.751 -6.990 13.151 1.00 65.52 A C +ATOM 1337 CG2 THR A 732 -25.153 -7.035 13.716 1.00 62.36 A C +ATOM 1338 OG1 THR A 732 -22.888 -6.322 14.074 1.00 68.11 A O +ATOM 1339 N GLN A 733 -20.741 -8.115 12.709 1.00 66.76 A N +ATOM 1340 CA GLN A 733 -19.470 -7.964 12.016 1.00 67.45 A C +ATOM 1341 C GLN A 733 -19.061 -9.290 11.378 1.00 68.93 A C +ATOM 1342 O GLN A 733 -18.525 -9.308 10.270 1.00 69.57 A O +ATOM 1343 CB GLN A 733 -18.373 -7.479 12.962 1.00 67.12 A C +ATOM 1344 CG GLN A 733 -18.571 -6.056 13.456 1.00 70.01 A C +ATOM 1345 CD GLN A 733 -17.304 -5.512 14.068 1.00 73.57 A C +ATOM 1346 NE2 GLN A 733 -17.283 -5.440 15.389 1.00 72.54 A N +ATOM 1347 OE1 GLN A 733 -16.354 -5.157 13.371 1.00 75.88 A O +ATOM 1348 N PHE A 734 -19.315 -10.392 12.089 1.00 66.71 A N +ATOM 1349 CA PHE A 734 -18.973 -11.710 11.584 1.00 67.49 A C +ATOM 1350 C PHE A 734 -19.855 -12.040 10.385 1.00 69.15 A C +ATOM 1351 O PHE A 734 -19.355 -12.494 9.358 1.00 72.91 A O +ATOM 1352 CB PHE A 734 -19.046 -12.760 12.694 1.00 64.75 A C +ATOM 1353 CG PHE A 734 -17.815 -12.823 13.562 1.00 63.35 A C +ATOM 1354 CD1 PHE A 734 -16.661 -13.445 13.109 1.00 65.08 A C +ATOM 1355 CD2 PHE A 734 -17.806 -12.259 14.829 1.00 63.56 A C +ATOM 1356 CE1 PHE A 734 -15.526 -13.502 13.905 1.00 64.69 A C +ATOM 1357 CE2 PHE A 734 -16.675 -12.326 15.629 1.00 64.33 A C +ATOM 1358 CZ PHE A 734 -15.535 -12.944 15.163 1.00 63.10 A C +ATOM 1359 N GLN A 735 -21.160 -11.778 10.526 1.00 70.80 A N +ATOM 1360 CA GLN A 735 -22.132 -12.017 9.470 1.00 73.81 A C +ATOM 1361 C GLN A 735 -21.751 -11.226 8.222 1.00 72.90 A C +ATOM 1362 O GLN A 735 -21.954 -11.694 7.104 1.00 73.88 A O +ATOM 1363 CB GLN A 735 -23.539 -11.627 9.924 1.00 73.10 A C +ATOM 1364 CG GLN A 735 -24.222 -12.689 10.774 1.00 83.89 A C +ATOM 1365 CD GLN A 735 -25.592 -12.266 11.249 1.00 92.79 A C +ATOM 1366 NE2 GLN A 735 -25.763 -10.974 11.483 1.00 93.78 A N +ATOM 1367 OE1 GLN A 735 -26.493 -13.087 11.409 1.00 99.10 A O +ATOM 1368 N LYS A 736 -21.205 -10.024 8.431 1.00 71.98 A N +ATOM 1369 CA LYS A 736 -20.756 -9.168 7.347 1.00 72.45 A C +ATOM 1370 C LYS A 736 -19.627 -9.854 6.577 1.00 73.75 A C +ATOM 1371 O LYS A 736 -19.620 -9.841 5.347 1.00 72.93 A O +ATOM 1372 CB LYS A 736 -20.303 -7.812 7.894 1.00 77.49 A C +ATOM 1373 CG LYS A 736 -20.269 -6.684 6.872 1.00 84.83 A C +ATOM 1374 CD LYS A 736 -19.004 -5.857 6.934 1.00 87.19 A C +ATOM 1375 CE LYS A 736 -19.179 -4.485 6.316 1.00 89.23 A C +ATOM 1376 NZ LYS A 736 -17.955 -3.657 6.432 1.00 94.54 A N1+ +ATOM 1377 N ARG A 737 -18.680 -10.456 7.310 1.00 71.27 A N +ATOM 1378 CA ARG A 737 -17.542 -11.131 6.705 1.00 68.45 A C +ATOM 1379 C ARG A 737 -18.024 -12.238 5.769 1.00 67.84 A C +ATOM 1380 O ARG A 737 -17.435 -12.451 4.710 1.00 66.73 A O +ATOM 1381 CB ARG A 737 -16.596 -11.689 7.774 1.00 65.83 A C +ATOM 1382 CG ARG A 737 -15.877 -10.631 8.601 1.00 66.33 A C +ATOM 1383 CD ARG A 737 -15.235 -9.559 7.744 1.00 65.98 A C +ATOM 1384 NE ARG A 737 -14.149 -8.853 8.407 1.00 65.94 A N +ATOM 1385 CZ ARG A 737 -13.383 -7.937 7.826 1.00 67.00 A C +ATOM 1386 NH1 ARG A 737 -13.584 -7.608 6.561 1.00 66.57 A N1+ +ATOM 1387 NH2 ARG A 737 -12.416 -7.352 8.510 1.00 68.71 A N +ATOM 1388 N SER A 738 -19.094 -12.933 6.175 1.00 67.02 A N +ATOM 1389 CA SER A 738 -19.712 -13.975 5.369 1.00 69.34 A C +ATOM 1390 C SER A 738 -20.166 -13.401 4.032 1.00 70.90 A C +ATOM 1391 O SER A 738 -19.826 -13.939 2.980 1.00 71.29 A O +ATOM 1392 CB SER A 738 -20.874 -14.612 6.086 1.00 69.93 A C +ATOM 1393 OG SER A 738 -20.424 -15.531 7.066 1.00 78.25 A O +ATOM 1394 N TYR A 739 -20.934 -12.306 4.099 1.00 71.78 A N +ATOM 1395 CA TYR A 739 -21.466 -11.654 2.916 1.00 74.34 A C +ATOM 1396 C TYR A 739 -20.324 -11.161 2.030 1.00 72.75 A C +ATOM 1397 O TYR A 739 -20.427 -11.208 0.806 1.00 74.13 A O +ATOM 1398 CB TYR A 739 -22.420 -10.513 3.280 1.00 79.14 A C +ATOM 1399 CG TYR A 739 -22.848 -9.687 2.091 1.00 86.90 A C +ATOM 1400 CD1 TYR A 739 -23.741 -10.190 1.155 1.00 90.80 A C +ATOM 1401 CD2 TYR A 739 -22.334 -8.415 1.879 1.00 89.83 A C +ATOM 1402 CE1 TYR A 739 -24.128 -9.445 0.052 1.00 94.16 A C +ATOM 1403 CE2 TYR A 739 -22.710 -7.658 0.780 1.00 93.05 A C +ATOM 1404 CZ TYR A 739 -23.611 -8.174 -0.137 1.00 96.77 A C +ATOM 1405 OH TYR A 739 -23.984 -7.428 -1.219 1.00 97.81 A O +ATOM 1406 N GLN A 740 -19.242 -10.688 2.656 1.00 69.60 A N +ATOM 1407 CA GLN A 740 -18.100 -10.191 1.908 1.00 71.95 A C +ATOM 1408 C GLN A 740 -17.409 -11.341 1.178 1.00 73.42 A C +ATOM 1409 O GLN A 740 -17.055 -11.202 0.009 1.00 78.11 A O +ATOM 1410 CB GLN A 740 -17.135 -9.436 2.820 1.00 71.73 A C +ATOM 1411 CG GLN A 740 -17.578 -8.014 3.124 1.00 71.17 A C +ATOM 1412 CD GLN A 740 -16.650 -7.355 4.113 1.00 75.75 A C +ATOM 1413 NE2 GLN A 740 -16.160 -6.179 3.758 1.00 78.52 A N +ATOM 1414 OE1 GLN A 740 -16.372 -7.890 5.183 1.00 79.96 A O +ATOM 1415 N MET A 741 -17.229 -12.473 1.871 1.00 71.60 A N +ATOM 1416 CA MET A 741 -16.613 -13.641 1.262 1.00 69.25 A C +ATOM 1417 C MET A 741 -17.501 -14.156 0.133 1.00 70.79 A C +ATOM 1418 O MET A 741 -17.003 -14.629 -0.889 1.00 66.94 A O +ATOM 1419 CB MET A 741 -16.380 -14.755 2.286 1.00 65.38 A C +ATOM 1420 CG MET A 741 -15.099 -14.575 3.072 1.00 68.22 A C +ATOM 1421 SD MET A 741 -13.698 -14.078 2.032 1.00 71.27 A S +ATOM 1422 CE MET A 741 -13.493 -15.543 1.018 1.00 69.71 A C +ATOM 1423 N TYR A 742 -18.819 -14.034 0.329 1.00 69.25 A N +ATOM 1424 CA TYR A 742 -19.776 -14.450 -0.679 1.00 72.75 A C +ATOM 1425 C TYR A 742 -19.568 -13.653 -1.964 1.00 72.39 A C +ATOM 1426 O TYR A 742 -19.467 -14.234 -3.042 1.00 75.93 A O +ATOM 1427 CB TYR A 742 -21.217 -14.308 -0.187 1.00 74.36 A C +ATOM 1428 CG TYR A 742 -22.229 -14.576 -1.270 1.00 77.14 A C +ATOM 1429 CD1 TYR A 742 -22.531 -15.874 -1.653 1.00 79.18 A C +ATOM 1430 CD2 TYR A 742 -22.855 -13.536 -1.940 1.00 79.40 A C +ATOM 1431 CE1 TYR A 742 -23.446 -16.134 -2.661 1.00 82.51 A C +ATOM 1432 CE2 TYR A 742 -23.773 -13.779 -2.951 1.00 80.85 A C +ATOM 1433 CZ TYR A 742 -24.069 -15.082 -3.311 1.00 82.99 A C +ATOM 1434 OH TYR A 742 -24.969 -15.337 -4.304 1.00 84.58 A O +ATOM 1435 N ARG A 743 -19.517 -12.323 -1.836 1.00 72.05 A N +ATOM 1436 CA ARG A 743 -19.397 -11.446 -2.989 1.00 74.38 A C +ATOM 1437 C ARG A 743 -18.017 -11.616 -3.623 1.00 72.69 A C +ATOM 1438 O ARG A 743 -17.872 -11.502 -4.838 1.00 69.90 A O +ATOM 1439 CB ARG A 743 -19.681 -9.991 -2.597 1.00 77.46 A C +ATOM 1440 CG ARG A 743 -21.139 -9.689 -2.276 1.00 84.58 A C +ATOM 1441 CD ARG A 743 -22.012 -9.477 -3.502 1.00 90.98 A C +ATOM 1442 NE ARG A 743 -23.429 -9.513 -3.156 1.00100.22 A N +ATOM 1443 CZ ARG A 743 -24.409 -9.885 -3.976 1.00103.44 A C +ATOM 1444 NH1 ARG A 743 -25.662 -9.876 -3.553 1.00104.04 A N1+ +ATOM 1445 NH2 ARG A 743 -24.136 -10.267 -5.211 1.00105.35 A N +ATOM 1446 N SER A 744 -17.016 -11.901 -2.783 1.00 70.39 A N +ATOM 1447 CA SER A 744 -15.649 -12.109 -3.229 1.00 66.83 A C +ATOM 1448 C SER A 744 -15.557 -13.343 -4.129 1.00 70.13 A C +ATOM 1449 O SER A 744 -15.002 -13.267 -5.224 1.00 70.36 A O +ATOM 1450 CB SER A 744 -14.719 -12.203 -2.053 1.00 65.14 A C +ATOM 1451 OG SER A 744 -13.424 -12.599 -2.468 1.00 67.82 A O +ATOM 1452 N LEU A 745 -16.109 -14.473 -3.665 1.00 67.93 A N +ATOM 1453 CA LEU A 745 -16.065 -15.719 -4.417 1.00 68.72 A C +ATOM 1454 C LEU A 745 -16.897 -15.601 -5.690 1.00 71.19 A C +ATOM 1455 O LEU A 745 -16.493 -16.106 -6.736 1.00 70.34 A O +ATOM 1456 CB LEU A 745 -16.562 -16.880 -3.549 1.00 64.99 A C +ATOM 1457 CG LEU A 745 -15.559 -17.442 -2.541 1.00 64.38 A C +ATOM 1458 CD1 LEU A 745 -16.266 -18.296 -1.498 1.00 60.65 A C +ATOM 1459 CD2 LEU A 745 -14.461 -18.242 -3.233 1.00 60.73 A C +ATOM 1460 N GLU A 746 -18.061 -14.946 -5.587 1.00 74.94 A N +ATOM 1461 CA GLU A 746 -18.910 -14.699 -6.742 1.00 79.12 A C +ATOM 1462 C GLU A 746 -18.104 -13.940 -7.793 1.00 78.67 A C +ATOM 1463 O GLU A 746 -18.192 -14.226 -8.984 1.00 74.32 A O +ATOM 1464 CB GLU A 746 -20.165 -13.931 -6.325 1.00 87.34 A C +ATOM 1465 CG GLU A 746 -21.131 -13.674 -7.467 1.00 98.53 A C +ATOM 1466 CD GLU A 746 -22.594 -13.721 -7.060 1.00108.70 A C +ATOM 1467 OE1 GLU A 746 -23.186 -12.640 -6.860 1.00111.13 A O +ATOM 1468 OE2 GLU A 746 -23.140 -14.841 -6.949 1.00111.15 A O1- +ATOM 1469 N TYR A 747 -17.293 -12.990 -7.322 1.00 78.68 A N +ATOM 1470 CA TYR A 747 -16.463 -12.168 -8.183 1.00 77.67 A C +ATOM 1471 C TYR A 747 -15.371 -13.011 -8.841 1.00 76.58 A C +ATOM 1472 O TYR A 747 -15.055 -12.799 -10.011 1.00 75.72 A O +ATOM 1473 CB TYR A 747 -15.897 -10.992 -7.386 1.00 85.90 A C +ATOM 1474 CG TYR A 747 -14.915 -10.151 -8.153 1.00 93.93 A C +ATOM 1475 CD1 TYR A 747 -15.313 -9.449 -9.277 1.00 98.42 A C +ATOM 1476 CD2 TYR A 747 -13.586 -10.072 -7.765 1.00 99.88 A C +ATOM 1477 CE1 TYR A 747 -14.411 -8.687 -9.999 1.00103.36 A C +ATOM 1478 CE2 TYR A 747 -12.673 -9.307 -8.472 1.00101.81 A C +ATOM 1479 CZ TYR A 747 -13.090 -8.610 -9.593 1.00104.60 A C +ATOM 1480 OH TYR A 747 -12.192 -7.857 -10.291 1.00115.12 A O +ATOM 1481 N GLN A 748 -14.802 -13.958 -8.083 1.00 74.71 A N +ATOM 1482 CA GLN A 748 -13.764 -14.848 -8.582 1.00 72.82 A C +ATOM 1483 C GLN A 748 -14.327 -15.719 -9.702 1.00 71.24 A C +ATOM 1484 O GLN A 748 -13.726 -15.834 -10.768 1.00 70.41 A O +ATOM 1485 CB GLN A 748 -13.218 -15.732 -7.457 1.00 73.73 A C +ATOM 1486 CG GLN A 748 -12.406 -14.974 -6.418 1.00 75.06 A C +ATOM 1487 CD GLN A 748 -11.175 -14.335 -7.012 1.00 76.67 A C +ATOM 1488 NE2 GLN A 748 -11.112 -13.016 -6.937 1.00 77.34 A N +ATOM 1489 OE1 GLN A 748 -10.291 -15.013 -7.532 1.00 78.83 A O +ATOM 1490 N VAL A 749 -15.495 -16.316 -9.438 1.00 68.32 A N +ATOM 1491 CA VAL A 749 -16.157 -17.225 -10.358 1.00 69.08 A C +ATOM 1492 C VAL A 749 -16.421 -16.505 -11.680 1.00 71.95 A C +ATOM 1493 O VAL A 749 -16.289 -17.097 -12.750 1.00 70.96 A O +ATOM 1494 CB VAL A 749 -17.444 -17.795 -9.726 1.00 67.83 A C +ATOM 1495 CG1 VAL A 749 -18.410 -18.372 -10.753 1.00 66.69 A C +ATOM 1496 CG2 VAL A 749 -17.130 -18.821 -8.647 1.00 69.64 A C +ATOM 1497 N ASP A 750 -16.763 -15.215 -11.592 1.00 76.89 A N +ATOM 1498 CA ASP A 750 -17.182 -14.439 -12.747 1.00 79.27 A C +ATOM 1499 C ASP A 750 -15.973 -14.033 -13.587 1.00 78.05 A C +ATOM 1500 O ASP A 750 -16.057 -13.999 -14.814 1.00 78.10 A O +ATOM 1501 CB ASP A 750 -18.086 -13.275 -12.335 1.00 85.88 A C +ATOM 1502 CG ASP A 750 -19.525 -13.703 -12.092 1.00 95.60 A C +ATOM 1503 OD1 ASP A 750 -20.241 -13.940 -13.087 1.00102.84 A O +ATOM 1504 OD2 ASP A 750 -19.918 -13.810 -10.913 1.00100.21 A O1- +ATOM 1505 N ALA A 751 -14.855 -13.736 -12.916 1.00 71.54 A N +ATOM 1506 CA ALA A 751 -13.638 -13.328 -13.598 1.00 68.91 A C +ATOM 1507 C ALA A 751 -13.049 -14.510 -14.365 1.00 69.12 A C +ATOM 1508 O ALA A 751 -12.639 -14.365 -15.516 1.00 67.29 A O +ATOM 1509 CB ALA A 751 -12.654 -12.759 -12.605 1.00 67.87 A C +ATOM 1510 N ILE A 752 -13.020 -15.681 -13.717 1.00 66.92 A N +ATOM 1511 CA ILE A 752 -12.501 -16.889 -14.338 1.00 66.69 A C +ATOM 1512 C ILE A 752 -13.364 -17.244 -15.548 1.00 70.08 A C +ATOM 1513 O ILE A 752 -12.837 -17.620 -16.594 1.00 71.45 A O +ATOM 1514 CB ILE A 752 -12.416 -18.052 -13.330 1.00 65.95 A C +ATOM 1515 CG1 ILE A 752 -11.424 -17.757 -12.201 1.00 64.82 A C +ATOM 1516 CG2 ILE A 752 -12.084 -19.357 -14.039 1.00 63.91 A C +ATOM 1517 CD1 ILE A 752 -11.529 -18.706 -11.027 1.00 63.84 A C +ATOM 1518 N LYS A 753 -14.689 -17.111 -15.400 1.00 69.29 A N +ATOM 1519 CA LYS A 753 -15.602 -17.393 -16.496 1.00 70.71 A C +ATOM 1520 C LYS A 753 -15.282 -16.485 -17.683 1.00 70.33 A C +ATOM 1521 O LYS A 753 -15.272 -16.943 -18.822 1.00 67.69 A O +ATOM 1522 CB LYS A 753 -17.066 -17.240 -16.067 1.00 73.13 A C +ATOM 1523 CG LYS A 753 -18.086 -17.735 -17.086 1.00 74.88 A C +ATOM 1524 CD LYS A 753 -19.429 -17.035 -16.990 1.00 79.90 A C +ATOM 1525 CE LYS A 753 -20.490 -17.600 -17.915 1.00 78.87 A C +ATOM 1526 NZ LYS A 753 -20.159 -17.404 -19.346 1.00 80.14 A N1+ +ATOM 1527 N LYS A 754 -15.009 -15.204 -17.401 1.00 71.38 A N +ATOM 1528 CA LYS A 754 -14.775 -14.213 -18.442 1.00 72.09 A C +ATOM 1529 C LYS A 754 -13.473 -14.516 -19.182 1.00 68.72 A C +ATOM 1530 O LYS A 754 -13.401 -14.343 -20.396 1.00 67.39 A O +ATOM 1531 CB LYS A 754 -14.802 -12.791 -17.872 1.00 76.44 A C +ATOM 1532 CG LYS A 754 -16.190 -12.186 -17.696 1.00 80.04 A C +ATOM 1533 CD LYS A 754 -16.178 -10.866 -16.952 1.00 82.81 A C +ATOM 1534 CE LYS A 754 -17.562 -10.285 -16.749 1.00 85.39 A C +ATOM 1535 NZ LYS A 754 -17.647 -9.485 -15.504 1.00 88.78 A N1+ +ATOM 1536 N ILE A 755 -12.457 -14.981 -18.446 1.00 65.75 A N +ATOM 1537 CA ILE A 755 -11.156 -15.280 -19.023 1.00 66.87 A C +ATOM 1538 C ILE A 755 -11.267 -16.494 -19.945 1.00 68.12 A C +ATOM 1539 O ILE A 755 -10.742 -16.480 -21.056 1.00 67.80 A O +ATOM 1540 CB ILE A 755 -10.094 -15.463 -17.917 1.00 67.78 A C +ATOM 1541 CG1 ILE A 755 -9.794 -14.133 -17.220 1.00 66.03 A C +ATOM 1542 CG2 ILE A 755 -8.826 -16.104 -18.469 1.00 66.85 A C +ATOM 1543 CD1 ILE A 755 -9.253 -14.263 -15.814 1.00 63.99 A C +ATOM 1544 N ILE A 756 -11.965 -17.536 -19.477 1.00 70.42 A N +ATOM 1545 CA ILE A 756 -12.084 -18.779 -20.221 1.00 69.59 A C +ATOM 1546 C ILE A 756 -12.893 -18.547 -21.497 1.00 70.38 A C +ATOM 1547 O ILE A 756 -12.520 -19.049 -22.555 1.00 70.92 A O +ATOM 1548 CB ILE A 756 -12.648 -19.908 -19.334 1.00 69.03 A C +ATOM 1549 CG1 ILE A 756 -11.574 -20.438 -18.379 1.00 67.65 A C +ATOM 1550 CG2 ILE A 756 -13.246 -21.024 -20.182 1.00 67.73 A C +ATOM 1551 CD1 ILE A 756 -12.099 -21.349 -17.289 1.00 67.81 A C +ATOM 1552 N ASP A 757 -13.975 -17.764 -21.389 1.00 70.84 A N +ATOM 1553 CA ASP A 757 -14.837 -17.457 -22.521 1.00 71.18 A C +ATOM 1554 C ASP A 757 -14.059 -16.690 -23.584 1.00 71.19 A C +ATOM 1555 O ASP A 757 -14.230 -16.940 -24.775 1.00 71.23 A O +ATOM 1556 CB ASP A 757 -16.081 -16.676 -22.094 1.00 71.63 A C +ATOM 1557 CG ASP A 757 -17.108 -17.531 -21.372 1.00 75.28 A C +ATOM 1558 OD1 ASP A 757 -16.984 -18.774 -21.425 1.00 74.73 A O +ATOM 1559 OD2 ASP A 757 -18.027 -16.947 -20.763 1.00 75.70 A O1- +ATOM 1560 N TYR A 758 -13.217 -15.753 -23.134 1.00 71.72 A N +ATOM 1561 CA TYR A 758 -12.401 -14.959 -24.035 1.00 72.07 A C +ATOM 1562 C TYR A 758 -11.486 -15.884 -24.831 1.00 71.25 A C +ATOM 1563 O TYR A 758 -11.393 -15.766 -26.052 1.00 71.71 A O +ATOM 1564 CB TYR A 758 -11.607 -13.902 -23.263 1.00 77.27 A C +ATOM 1565 CG TYR A 758 -10.632 -13.125 -24.110 1.00 82.99 A C +ATOM 1566 CD1 TYR A 758 -11.024 -11.974 -24.775 1.00 87.06 A C +ATOM 1567 CD2 TYR A 758 -9.320 -13.551 -24.263 1.00 85.07 A C +ATOM 1568 CE1 TYR A 758 -10.137 -11.259 -25.565 1.00 92.59 A C +ATOM 1569 CE2 TYR A 758 -8.421 -12.849 -25.049 1.00 90.42 A C +ATOM 1570 CZ TYR A 758 -8.831 -11.698 -25.701 1.00 93.96 A C +ATOM 1571 OH TYR A 758 -7.954 -10.997 -26.477 1.00100.48 A O +ATOM 1572 N GLU A 759 -10.831 -16.808 -24.122 1.00 70.01 A N +ATOM 1573 CA GLU A 759 -9.855 -17.695 -24.729 1.00 71.00 A C +ATOM 1574 C GLU A 759 -10.550 -18.697 -25.646 1.00 70.48 A C +ATOM 1575 O GLU A 759 -9.979 -19.100 -26.656 1.00 69.65 A O +ATOM 1576 CB GLU A 759 -9.002 -18.379 -23.659 1.00 72.78 A C +ATOM 1577 CG GLU A 759 -8.024 -17.434 -22.979 1.00 76.64 A C +ATOM 1578 CD GLU A 759 -6.986 -16.791 -23.888 1.00 80.64 A C +ATOM 1579 OE1 GLU A 759 -6.401 -15.764 -23.486 1.00 81.58 A O +ATOM 1580 OE2 GLU A 759 -6.756 -17.320 -24.995 1.00 82.96 A O1- +ATOM 1581 N TYR A 760 -11.783 -19.081 -25.289 1.00 70.54 A N +ATOM 1582 CA TYR A 760 -12.542 -20.046 -26.066 1.00 71.65 A C +ATOM 1583 C TYR A 760 -12.943 -19.434 -27.404 1.00 74.70 A C +ATOM 1584 O TYR A 760 -12.959 -20.126 -28.421 1.00 75.90 A O +ATOM 1585 CB TYR A 760 -13.752 -20.559 -25.281 1.00 69.70 A C +ATOM 1586 CG TYR A 760 -14.613 -21.553 -26.021 1.00 69.99 A C +ATOM 1587 CD1 TYR A 760 -14.163 -22.838 -26.285 1.00 69.05 A C +ATOM 1588 CD2 TYR A 760 -15.885 -21.209 -26.454 1.00 69.96 A C +ATOM 1589 CE1 TYR A 760 -14.952 -23.755 -26.963 1.00 69.47 A C +ATOM 1590 CE2 TYR A 760 -16.688 -22.113 -27.134 1.00 71.98 A C +ATOM 1591 CZ TYR A 760 -16.219 -23.390 -27.387 1.00 72.57 A C +ATOM 1592 OH TYR A 760 -16.998 -24.288 -28.057 1.00 73.18 A O +ATOM 1593 N LYS A 761 -13.249 -18.131 -27.385 1.00 77.60 A N +ATOM 1594 CA LYS A 761 -13.675 -17.408 -28.571 1.00 81.02 A C +ATOM 1595 C LYS A 761 -12.545 -17.405 -29.599 1.00 80.02 A C +ATOM 1596 O LYS A 761 -12.792 -17.537 -30.796 1.00 78.03 A O +ATOM 1597 CB LYS A 761 -14.113 -15.987 -28.202 1.00 85.56 A C +ATOM 1598 CG LYS A 761 -15.253 -15.426 -29.042 1.00 90.90 A C +ATOM 1599 CD LYS A 761 -15.506 -13.952 -28.818 1.00 93.85 A C +ATOM 1600 CE LYS A 761 -16.193 -13.298 -30.000 1.00 98.02 A C +ATOM 1601 NZ LYS A 761 -15.890 -11.850 -30.083 1.00101.21 A N1+ +ATOM 1602 N ILE A 762 -11.304 -17.279 -29.112 1.00 77.61 A N +ATOM 1603 CA ILE A 762 -10.138 -17.177 -29.975 1.00 78.93 A C +ATOM 1604 C ILE A 762 -9.678 -18.572 -30.400 1.00 79.50 A C +ATOM 1605 O ILE A 762 -9.109 -18.731 -31.477 1.00 82.91 A O +ATOM 1606 CB ILE A 762 -9.017 -16.363 -29.294 1.00 78.84 A C +ATOM 1607 CG1 ILE A 762 -9.377 -14.876 -29.224 1.00 77.70 A C +ATOM 1608 CG2 ILE A 762 -7.678 -16.585 -29.985 1.00 77.24 A C +ATOM 1609 CD1 ILE A 762 -8.416 -14.041 -28.408 1.00 82.83 A C +ATOM 1610 N TYR A 763 -9.931 -19.574 -29.548 1.00 77.11 A N +ATOM 1611 CA TYR A 763 -9.536 -20.951 -29.806 1.00 74.25 A C +ATOM 1612 C TYR A 763 -10.185 -21.440 -31.100 1.00 75.61 A C +ATOM 1613 O TYR A 763 -11.300 -21.037 -31.433 1.00 71.19 A O +ATOM 1614 CB TYR A 763 -9.886 -21.827 -28.598 1.00 69.65 A C +ATOM 1615 CG TYR A 763 -9.659 -23.313 -28.740 1.00 66.03 A C +ATOM 1616 CD1 TYR A 763 -8.386 -23.861 -28.666 1.00 65.61 A C +ATOM 1617 CD2 TYR A 763 -10.729 -24.182 -28.896 1.00 62.94 A C +ATOM 1618 CE1 TYR A 763 -8.179 -25.229 -28.769 1.00 63.99 A C +ATOM 1619 CE2 TYR A 763 -10.539 -25.552 -29.002 1.00 63.04 A C +ATOM 1620 CZ TYR A 763 -9.260 -26.079 -28.936 1.00 64.14 A C +ATOM 1621 OH TYR A 763 -9.040 -27.423 -29.042 1.00 64.52 A O +ATOM 1622 N SER A 764 -9.457 -22.296 -31.830 1.00 75.75 A N +ATOM 1623 CA SER A 764 -9.941 -22.860 -33.080 1.00 79.28 A C +ATOM 1624 C SER A 764 -9.405 -24.278 -33.279 1.00 78.68 A C +ATOM 1625 O SER A 764 -9.153 -24.698 -34.406 1.00 81.07 A O +ATOM 1626 CB SER A 764 -9.610 -21.963 -34.252 1.00 81.42 A C +ATOM 1627 OG SER A 764 -8.209 -21.749 -34.350 1.00 85.83 A O +ATOM 1628 N GLY A 765 -9.245 -25.013 -32.174 1.00 77.80 A N +ATOM 1629 CA GLY A 765 -8.830 -26.405 -32.225 1.00 75.05 A C +ATOM 1630 C GLY A 765 -9.914 -27.295 -32.829 1.00 77.32 A C +ATOM 1631 O GLY A 765 -11.081 -26.909 -32.896 1.00 75.36 A O +ATOM 1632 N PRO A 766 -9.559 -28.519 -33.280 1.00 78.36 A N +ATOM 1633 CA PRO A 766 -10.512 -29.396 -33.963 1.00 77.12 A C +ATOM 1634 C PRO A 766 -11.643 -29.925 -33.079 1.00 77.04 A C +ATOM 1635 O PRO A 766 -12.610 -30.490 -33.589 1.00 73.47 A O +ATOM 1636 CB PRO A 766 -9.628 -30.548 -34.465 1.00 76.80 A C +ATOM 1637 CG PRO A 766 -8.466 -30.572 -33.498 1.00 78.80 A C +ATOM 1638 CD PRO A 766 -8.223 -29.119 -33.151 1.00 77.96 A C +ATOM 1639 N ASP A 767 -11.530 -29.729 -31.760 1.00 74.92 A N +ATOM 1640 CA ASP A 767 -12.529 -30.256 -30.843 1.00 72.99 A C +ATOM 1641 C ASP A 767 -13.436 -29.142 -30.324 1.00 71.44 A C +ATOM 1642 O ASP A 767 -14.190 -29.363 -29.381 1.00 70.32 A O +ATOM 1643 CB ASP A 767 -11.883 -31.039 -29.695 1.00 74.45 A C +ATOM 1644 CG ASP A 767 -11.022 -30.194 -28.767 1.00 74.65 A C +ATOM 1645 OD1 ASP A 767 -10.625 -29.082 -29.175 1.00 70.35 A O +ATOM 1646 OD2 ASP A 767 -10.748 -30.660 -27.643 1.00 74.48 A O1- +ATOM 1647 N LYS A 768 -13.370 -27.961 -30.952 1.00 70.68 A N +ATOM 1648 CA LYS A 768 -14.057 -26.785 -30.440 1.00 76.43 A C +ATOM 1649 C LYS A 768 -15.537 -27.078 -30.187 1.00 80.37 A C +ATOM 1650 O LYS A 768 -16.047 -26.784 -29.106 1.00 82.17 A O +ATOM 1651 CB LYS A 768 -13.863 -25.572 -31.354 1.00 75.95 A C +ATOM 1652 CG LYS A 768 -14.620 -24.330 -30.905 1.00 78.30 A C +ATOM 1653 CD LYS A 768 -13.962 -23.029 -31.286 1.00 77.84 A C +ATOM 1654 CE LYS A 768 -14.679 -21.838 -30.689 1.00 76.54 A C +ATOM 1655 NZ LYS A 768 -14.009 -20.567 -31.049 1.00 79.37 A N1+ +ATOM 1656 N GLU A 769 -16.212 -27.663 -31.185 1.00 80.89 A N +ATOM 1657 CA GLU A 769 -17.649 -27.887 -31.110 1.00 83.84 A C +ATOM 1658 C GLU A 769 -17.971 -28.959 -30.069 1.00 81.17 A C +ATOM 1659 O GLU A 769 -18.953 -28.826 -29.343 1.00 79.23 A O +ATOM 1660 CB GLU A 769 -18.245 -28.251 -32.475 1.00 90.76 A C +ATOM 1661 CG GLU A 769 -17.610 -27.529 -33.655 1.00100.22 A C +ATOM 1662 CD GLU A 769 -17.677 -26.010 -33.636 1.00108.40 A C +ATOM 1663 OE1 GLU A 769 -18.714 -25.467 -33.200 1.00112.85 A O +ATOM 1664 OE2 GLU A 769 -16.688 -25.372 -34.059 1.00110.78 A O1- +ATOM 1665 N GLN A 770 -17.143 -30.014 -30.004 1.00 79.85 A N +ATOM 1666 CA GLN A 770 -17.388 -31.132 -29.102 1.00 79.87 A C +ATOM 1667 C GLN A 770 -17.376 -30.660 -27.648 1.00 76.47 A C +ATOM 1668 O GLN A 770 -18.198 -31.103 -26.850 1.00 77.43 A O +ATOM 1669 CB GLN A 770 -16.346 -32.246 -29.246 1.00 84.20 A C +ATOM 1670 CG GLN A 770 -15.909 -32.554 -30.671 1.00 94.26 A C +ATOM 1671 CD GLN A 770 -14.905 -33.682 -30.703 1.00100.09 A C +ATOM 1672 NE2 GLN A 770 -15.359 -34.877 -30.356 1.00103.98 A N +ATOM 1673 OE1 GLN A 770 -13.733 -33.492 -31.022 1.00104.05 A O +ATOM 1674 N ILE A 771 -16.437 -29.764 -27.313 1.00 70.74 A N +ATOM 1675 CA ILE A 771 -16.179 -29.404 -25.925 1.00 68.30 A C +ATOM 1676 C ILE A 771 -17.105 -28.273 -25.479 1.00 68.81 A C +ATOM 1677 O ILE A 771 -17.046 -27.858 -24.325 1.00 69.53 A O +ATOM 1678 CB ILE A 771 -14.692 -29.060 -25.683 1.00 64.15 A C +ATOM 1679 CG1 ILE A 771 -14.271 -27.767 -26.390 1.00 62.86 A C +ATOM 1680 CG2 ILE A 771 -13.794 -30.237 -26.041 1.00 62.28 A C +ATOM 1681 CD1 ILE A 771 -12.889 -27.272 -26.024 1.00 60.94 A C +ATOM 1682 N ALA A 772 -17.966 -27.792 -26.383 1.00 68.56 A N +ATOM 1683 CA ALA A 772 -18.776 -26.613 -26.117 1.00 72.50 A C +ATOM 1684 C ALA A 772 -19.706 -26.840 -24.926 1.00 78.02 A C +ATOM 1685 O ALA A 772 -19.907 -25.930 -24.124 1.00 79.05 A O +ATOM 1686 CB ALA A 772 -19.545 -26.209 -27.349 1.00 71.24 A C +ATOM 1687 N ASP A 773 -20.265 -28.053 -24.820 1.00 81.26 A N +ATOM 1688 CA ASP A 773 -21.183 -28.392 -23.742 1.00 81.25 A C +ATOM 1689 C ASP A 773 -20.498 -28.215 -22.388 1.00 79.19 A C +ATOM 1690 O ASP A 773 -21.075 -27.621 -21.480 1.00 76.84 A O +ATOM 1691 CB ASP A 773 -21.774 -29.796 -23.912 1.00 83.82 A C +ATOM 1692 CG ASP A 773 -22.937 -29.867 -24.890 1.00 87.05 A C +ATOM 1693 OD1 ASP A 773 -23.484 -28.800 -25.242 1.00 89.19 A O +ATOM 1694 OD2 ASP A 773 -23.290 -30.994 -25.294 1.00 87.91 A O1- +ATOM 1695 N GLU A 774 -19.264 -28.722 -22.273 1.00 75.86 A N +ATOM 1696 CA GLU A 774 -18.539 -28.725 -21.012 1.00 76.25 A C +ATOM 1697 C GLU A 774 -18.097 -27.310 -20.640 1.00 76.25 A C +ATOM 1698 O GLU A 774 -18.194 -26.920 -19.478 1.00 76.28 A O +ATOM 1699 CB GLU A 774 -17.365 -29.704 -21.064 1.00 76.85 A C +ATOM 1700 CG GLU A 774 -16.678 -29.892 -19.722 1.00 75.70 A C +ATOM 1701 CD GLU A 774 -15.645 -31.005 -19.685 1.00 77.56 A C +ATOM 1702 OE1 GLU A 774 -15.752 -31.946 -20.498 1.00 78.08 A O +ATOM 1703 OE2 GLU A 774 -14.735 -30.928 -18.841 1.00 83.91 A O1- +ATOM 1704 N ILE A 775 -17.614 -26.547 -21.628 1.00 73.50 A N +ATOM 1705 CA ILE A 775 -17.209 -25.169 -21.390 1.00 75.02 A C +ATOM 1706 C ILE A 775 -18.423 -24.346 -20.953 1.00 75.41 A C +ATOM 1707 O ILE A 775 -18.322 -23.556 -20.019 1.00 77.18 A O +ATOM 1708 CB ILE A 775 -16.451 -24.571 -22.599 1.00 72.20 A C +ATOM 1709 CG1 ILE A 775 -14.950 -24.866 -22.525 1.00 72.90 A C +ATOM 1710 CG2 ILE A 775 -16.696 -23.073 -22.729 1.00 69.60 A C +ATOM 1711 CD1 ILE A 775 -14.561 -26.290 -22.843 1.00 71.10 A C +ATOM 1712 N ASN A 776 -19.572 -24.564 -21.606 1.00 77.29 A N +ATOM 1713 CA ASN A 776 -20.806 -23.859 -21.282 1.00 76.06 A C +ATOM 1714 C ASN A 776 -21.304 -24.242 -19.888 1.00 76.47 A C +ATOM 1715 O ASN A 776 -22.228 -23.613 -19.376 1.00 74.08 A O +ATOM 1716 CB ASN A 776 -21.913 -24.107 -22.313 1.00 76.88 A C +ATOM 1717 CG ASN A 776 -21.750 -23.302 -23.586 1.00 80.90 A C +ATOM 1718 ND2 ASN A 776 -22.373 -23.756 -24.661 1.00 78.62 A N +ATOM 1719 OD1 ASN A 776 -21.069 -22.279 -23.601 1.00 87.99 A O +ATOM 1720 N ASN A 777 -20.696 -25.272 -19.283 1.00 73.60 A N +ATOM 1721 CA ASN A 777 -21.115 -25.731 -17.967 1.00 74.40 A C +ATOM 1722 C ASN A 777 -20.233 -25.117 -16.879 1.00 76.60 A C +ATOM 1723 O ASN A 777 -20.376 -25.449 -15.702 1.00 79.14 A O +ATOM 1724 CB ASN A 777 -21.157 -27.260 -17.865 1.00 72.94 A C +ATOM 1725 CG ASN A 777 -21.936 -27.748 -16.658 1.00 74.60 A C +ATOM 1726 ND2 ASN A 777 -21.347 -28.651 -15.893 1.00 76.97 A N +ATOM 1727 OD1 ASN A 777 -23.062 -27.313 -16.414 1.00 68.63 A O +ATOM 1728 N LEU A 778 -19.345 -24.198 -17.277 1.00 76.08 A N +ATOM 1729 CA LEU A 778 -18.293 -23.690 -16.412 1.00 75.93 A C +ATOM 1730 C LEU A 778 -18.867 -22.990 -15.180 1.00 75.44 A C +ATOM 1731 O LEU A 778 -18.442 -23.268 -14.059 1.00 74.30 A O +ATOM 1732 CB LEU A 778 -17.410 -22.740 -17.224 1.00 78.55 A C +ATOM 1733 CG LEU A 778 -16.283 -22.063 -16.451 1.00 83.26 A C +ATOM 1734 CD1 LEU A 778 -15.303 -23.093 -15.903 1.00 84.90 A C +ATOM 1735 CD2 LEU A 778 -15.568 -21.062 -17.340 1.00 87.78 A C +ATOM 1736 N LYS A 779 -19.820 -22.078 -15.402 1.00 76.55 A N +ATOM 1737 CA LYS A 779 -20.347 -21.230 -14.345 1.00 80.77 A C +ATOM 1738 C LYS A 779 -21.092 -22.076 -13.314 1.00 82.08 A C +ATOM 1739 O LYS A 779 -20.970 -21.831 -12.115 1.00 82.51 A O +ATOM 1740 CB LYS A 779 -21.231 -20.127 -14.933 1.00 85.01 A C +ATOM 1741 CG LYS A 779 -21.530 -18.962 -13.996 1.00 91.26 A C +ATOM 1742 CD LYS A 779 -22.904 -18.370 -14.224 1.00 94.88 A C +ATOM 1743 CE LYS A 779 -24.009 -19.390 -14.036 1.00100.32 A C +ATOM 1744 NZ LYS A 779 -25.353 -18.800 -14.241 1.00104.19 A N1+ +ATOM 1745 N ASN A 780 -21.860 -23.064 -13.797 1.00 79.98 A N +ATOM 1746 CA ASN A 780 -22.508 -24.042 -12.937 1.00 78.50 A C +ATOM 1747 C ASN A 780 -21.452 -24.732 -12.079 1.00 77.33 A C +ATOM 1748 O ASN A 780 -21.593 -24.813 -10.859 1.00 75.17 A O +ATOM 1749 CB ASN A 780 -23.279 -25.101 -13.732 1.00 77.70 A C +ATOM 1750 CG ASN A 780 -24.480 -24.565 -14.481 1.00 78.73 A C +ATOM 1751 ND2 ASN A 780 -24.810 -25.203 -15.592 1.00 79.22 A N +ATOM 1752 OD1 ASN A 780 -25.115 -23.600 -14.058 1.00 80.54 A O +ATOM 1753 N LYS A 781 -20.392 -25.216 -12.737 1.00 72.66 A N +ATOM 1754 CA LYS A 781 -19.367 -25.997 -12.069 1.00 72.79 A C +ATOM 1755 C LYS A 781 -18.673 -25.155 -11.001 1.00 71.97 A C +ATOM 1756 O LYS A 781 -18.485 -25.620 -9.879 1.00 72.92 A O +ATOM 1757 CB LYS A 781 -18.377 -26.588 -13.078 1.00 73.89 A C +ATOM 1758 CG LYS A 781 -17.471 -27.684 -12.528 1.00 77.31 A C +ATOM 1759 CD LYS A 781 -18.194 -28.756 -11.730 1.00 78.95 A C +ATOM 1760 CE LYS A 781 -19.112 -29.628 -12.563 1.00 78.96 A C +ATOM 1761 NZ LYS A 781 -19.628 -30.778 -11.783 1.00 81.86 A N1+ +ATOM 1762 N LEU A 782 -18.308 -23.917 -11.358 1.00 72.29 A N +ATOM 1763 CA LEU A 782 -17.576 -23.040 -10.457 1.00 72.46 A C +ATOM 1764 C LEU A 782 -18.459 -22.617 -9.283 1.00 75.49 A C +ATOM 1765 O LEU A 782 -17.971 -22.514 -8.158 1.00 77.07 A O +ATOM 1766 CB LEU A 782 -17.063 -21.813 -11.219 1.00 70.47 A C +ATOM 1767 CG LEU A 782 -15.888 -22.032 -12.173 1.00 70.30 A C +ATOM 1768 CD1 LEU A 782 -15.584 -20.753 -12.938 1.00 69.81 A C +ATOM 1769 CD2 LEU A 782 -14.645 -22.508 -11.434 1.00 70.45 A C +ATOM 1770 N GLU A 783 -19.746 -22.362 -9.552 1.00 76.03 A N +ATOM 1771 CA GLU A 783 -20.671 -21.936 -8.513 1.00 78.97 A C +ATOM 1772 C GLU A 783 -20.845 -23.045 -7.480 1.00 77.85 A C +ATOM 1773 O GLU A 783 -20.969 -22.768 -6.291 1.00 79.52 A O +ATOM 1774 CB GLU A 783 -22.021 -21.514 -9.097 1.00 85.30 A C +ATOM 1775 CG GLU A 783 -22.141 -20.016 -9.309 1.00 97.39 A C +ATOM 1776 CD GLU A 783 -23.365 -19.567 -10.090 1.00106.58 A C +ATOM 1777 OE1 GLU A 783 -24.431 -20.203 -9.945 1.00111.39 A O +ATOM 1778 OE2 GLU A 783 -23.250 -18.580 -10.846 1.00110.45 A O1- +ATOM 1779 N GLU A 784 -20.839 -24.296 -7.951 1.00 76.33 A N +ATOM 1780 CA GLU A 784 -20.989 -25.464 -7.098 1.00 76.31 A C +ATOM 1781 C GLU A 784 -19.828 -25.529 -6.103 1.00 73.28 A C +ATOM 1782 O GLU A 784 -20.024 -25.891 -4.945 1.00 77.41 A O +ATOM 1783 CB GLU A 784 -21.176 -26.699 -7.985 1.00 79.38 A C +ATOM 1784 CG GLU A 784 -20.740 -28.022 -7.377 1.00 86.13 A C +ATOM 1785 CD GLU A 784 -20.505 -29.135 -8.393 1.00 93.84 A C +ATOM 1786 OE1 GLU A 784 -21.137 -29.104 -9.477 1.00 91.47 A O +ATOM 1787 OE2 GLU A 784 -19.682 -30.034 -8.103 1.00 93.25 A O1- +ATOM 1788 N LYS A 785 -18.629 -25.143 -6.556 1.00 70.95 A N +ATOM 1789 CA LYS A 785 -17.438 -25.173 -5.722 1.00 69.49 A C +ATOM 1790 C LYS A 785 -17.440 -23.982 -4.769 1.00 68.15 A C +ATOM 1791 O LYS A 785 -17.076 -24.120 -3.602 1.00 67.23 A O +ATOM 1792 CB LYS A 785 -16.172 -25.146 -6.582 1.00 70.26 A C +ATOM 1793 CG LYS A 785 -16.091 -26.226 -7.652 1.00 72.16 A C +ATOM 1794 CD LYS A 785 -16.198 -27.628 -7.096 1.00 73.68 A C +ATOM 1795 CE LYS A 785 -16.062 -28.691 -8.163 1.00 73.37 A C +ATOM 1796 NZ LYS A 785 -16.293 -30.043 -7.604 1.00 74.97 A N1+ +ATOM 1797 N ALA A 786 -17.838 -22.816 -5.291 1.00 65.00 A N +ATOM 1798 CA ALA A 786 -17.990 -21.615 -4.486 1.00 64.51 A C +ATOM 1799 C ALA A 786 -18.969 -21.873 -3.341 1.00 65.48 A C +ATOM 1800 O ALA A 786 -18.707 -21.482 -2.203 1.00 65.32 A O +ATOM 1801 CB ALA A 786 -18.438 -20.461 -5.350 1.00 61.91 A C +ATOM 1802 N AASN A 787 -20.087 -22.541 -3.645 0.46 64.63 A N +ATOM 1803 N BASN A 787 -20.087 -22.538 -3.668 0.54 65.63 A N +ATOM 1804 CA AASN A 787 -21.111 -22.767 -2.639 0.46 65.08 A C +ATOM 1805 CA BASN A 787 -21.155 -22.839 -2.726 0.54 66.78 A C +ATOM 1806 C AASN A 787 -20.587 -23.690 -1.542 0.46 66.63 A C +ATOM 1807 C BASN A 787 -20.619 -23.701 -1.584 0.54 67.90 A C +ATOM 1808 O AASN A 787 -20.923 -23.505 -0.373 0.46 67.35 A O +ATOM 1809 O BASN A 787 -20.967 -23.476 -0.426 0.54 68.68 A O +ATOM 1810 CB AASN A 787 -22.417 -23.307 -3.221 0.46 64.80 A C +ATOM 1811 CB BASN A 787 -22.357 -23.512 -3.401 0.54 68.16 A C +ATOM 1812 CG AASN A 787 -23.370 -23.742 -2.129 0.46 63.82 A C +ATOM 1813 CG BASN A 787 -23.123 -22.619 -4.357 0.54 68.90 A C +ATOM 1814 ND2AASN A 787 -23.573 -25.042 -2.002 0.46 63.25 A N +ATOM 1815 ND2BASN A 787 -24.136 -23.174 -5.004 0.54 67.97 A N +ATOM 1816 OD1AASN A 787 -23.902 -22.912 -1.395 0.46 65.49 A O +ATOM 1817 OD1BASN A 787 -22.809 -21.441 -4.519 0.54 69.43 A O +ATOM 1818 N LYS A 788 -19.776 -24.684 -1.927 1.00 65.86 A N +ATOM 1819 CA LYS A 788 -19.193 -25.603 -0.960 1.00 65.28 A C +ATOM 1820 C LYS A 788 -18.220 -24.858 -0.046 1.00 64.43 A C +ATOM 1821 O LYS A 788 -18.217 -25.074 1.166 1.00 66.46 A O +ATOM 1822 CB LYS A 788 -18.560 -26.809 -1.660 1.00 69.35 A C +ATOM 1823 CG LYS A 788 -19.520 -27.960 -1.925 1.00 77.66 A C +ATOM 1824 CD LYS A 788 -19.211 -28.743 -3.184 1.00 86.28 A C +ATOM 1825 CE LYS A 788 -20.410 -29.504 -3.716 1.00 90.13 A C +ATOM 1826 NZ LYS A 788 -21.538 -28.600 -4.051 1.00 90.57 A N1+ +ATOM 1827 N ALA A 789 -17.420 -23.964 -0.637 1.00 61.58 A N +ATOM 1828 CA ALA A 789 -16.522 -23.103 0.115 1.00 63.33 A C +ATOM 1829 C ALA A 789 -17.317 -22.234 1.089 1.00 64.24 A C +ATOM 1830 O ALA A 789 -16.904 -22.054 2.232 1.00 66.01 A O +ATOM 1831 CB ALA A 789 -15.693 -22.264 -0.830 1.00 60.21 A C +ATOM 1832 N MET A 790 -18.461 -21.711 0.628 1.00 65.16 A N +ATOM 1833 CA MET A 790 -19.281 -20.820 1.434 1.00 64.74 A C +ATOM 1834 C MET A 790 -19.857 -21.561 2.639 1.00 67.03 A C +ATOM 1835 O MET A 790 -20.047 -20.957 3.691 1.00 70.30 A O +ATOM 1836 CB MET A 790 -20.412 -20.182 0.623 1.00 63.96 A C +ATOM 1837 CG MET A 790 -20.005 -18.895 -0.075 1.00 65.72 A C +ATOM 1838 SD MET A 790 -19.054 -17.745 0.969 1.00 73.04 A S +ATOM 1839 CE MET A 790 -20.287 -17.266 2.181 1.00 67.97 A C +ATOM 1840 N ILE A 791 -20.114 -22.866 2.488 1.00 66.32 A N +ATOM 1841 CA ILE A 791 -20.598 -23.664 3.605 1.00 69.19 A C +ATOM 1842 C ILE A 791 -19.521 -23.725 4.688 1.00 70.65 A C +ATOM 1843 O ILE A 791 -19.830 -23.633 5.875 1.00 74.13 A O +ATOM 1844 CB ILE A 791 -21.076 -25.060 3.153 1.00 71.47 A C +ATOM 1845 CG1 ILE A 791 -22.403 -24.973 2.390 1.00 74.51 A C +ATOM 1846 CG2 ILE A 791 -21.173 -26.017 4.337 1.00 66.98 A C +ATOM 1847 CD1 ILE A 791 -22.870 -26.284 1.791 1.00 76.85 A C +ATOM 1848 N ASN A 792 -18.259 -23.873 4.270 1.00 68.43 A N +ATOM 1849 CA ASN A 792 -17.146 -23.888 5.206 1.00 66.64 A C +ATOM 1850 C ASN A 792 -17.006 -22.515 5.858 1.00 64.57 A C +ATOM 1851 O ASN A 792 -16.803 -22.419 7.067 1.00 62.79 A O +ATOM 1852 CB ASN A 792 -15.830 -24.301 4.539 1.00 66.43 A C +ATOM 1853 CG ASN A 792 -15.758 -25.780 4.225 1.00 66.10 A C +ATOM 1854 ND2 ASN A 792 -14.846 -26.155 3.341 1.00 64.25 A N +ATOM 1855 OD1 ASN A 792 -16.516 -26.577 4.776 1.00 66.67 A O +ATOM 1856 N ILE A 793 -17.126 -21.461 5.042 1.00 62.42 A N +ATOM 1857 CA ILE A 793 -16.865 -20.104 5.495 1.00 61.97 A C +ATOM 1858 C ILE A 793 -17.939 -19.664 6.490 1.00 62.25 A C +ATOM 1859 O ILE A 793 -17.618 -19.090 7.529 1.00 63.78 A O +ATOM 1860 CB ILE A 793 -16.689 -19.138 4.304 1.00 59.98 A C +ATOM 1861 CG1 ILE A 793 -15.324 -19.347 3.639 1.00 59.44 A C +ATOM 1862 CG2 ILE A 793 -16.882 -17.692 4.741 1.00 58.07 A C +ATOM 1863 CD1 ILE A 793 -15.204 -18.766 2.249 1.00 56.81 A C +ATOM 1864 N ASN A 794 -19.206 -19.966 6.182 1.00 60.94 A N +ATOM 1865 CA ASN A 794 -20.313 -19.597 7.050 1.00 61.55 A C +ATOM 1866 C ASN A 794 -20.195 -20.294 8.403 1.00 61.65 A C +ATOM 1867 O ASN A 794 -20.492 -19.695 9.432 1.00 61.84 A O +ATOM 1868 CB ASN A 794 -21.676 -19.841 6.397 1.00 62.96 A C +ATOM 1869 CG ASN A 794 -22.020 -18.805 5.348 1.00 67.06 A C +ATOM 1870 ND2 ASN A 794 -22.776 -19.204 4.338 1.00 68.06 A N +ATOM 1871 OD1 ASN A 794 -21.611 -17.650 5.448 1.00 70.04 A O +ATOM 1872 N ILE A 795 -19.759 -21.559 8.397 1.00 60.72 A N +ATOM 1873 CA ILE A 795 -19.576 -22.296 9.638 1.00 61.04 A C +ATOM 1874 C ILE A 795 -18.455 -21.645 10.449 1.00 60.88 A C +ATOM 1875 O ILE A 795 -18.589 -21.453 11.656 1.00 60.47 A O +ATOM 1876 CB ILE A 795 -19.347 -23.798 9.371 1.00 62.45 A C +ATOM 1877 CG1 ILE A 795 -20.662 -24.503 9.023 1.00 64.69 A C +ATOM 1878 CG2 ILE A 795 -18.646 -24.469 10.545 1.00 59.25 A C +ATOM 1879 CD1 ILE A 795 -20.487 -25.868 8.387 1.00 67.33 A C +ATOM 1880 N PHE A 796 -17.368 -21.280 9.760 1.00 61.14 A N +ATOM 1881 CA PHE A 796 -16.249 -20.577 10.365 1.00 59.66 A C +ATOM 1882 C PHE A 796 -16.748 -19.315 11.070 1.00 60.27 A C +ATOM 1883 O PHE A 796 -16.408 -19.081 12.226 1.00 59.48 A O +ATOM 1884 CB PHE A 796 -15.170 -20.313 9.309 1.00 58.81 A C +ATOM 1885 CG PHE A 796 -13.948 -19.555 9.765 1.00 57.38 A C +ATOM 1886 CD1 PHE A 796 -13.582 -19.506 11.102 1.00 57.13 A C +ATOM 1887 CD2 PHE A 796 -13.133 -18.919 8.839 1.00 57.10 A C +ATOM 1888 CE1 PHE A 796 -12.453 -18.809 11.506 1.00 58.30 A C +ATOM 1889 CE2 PHE A 796 -12.002 -18.224 9.241 1.00 55.69 A C +ATOM 1890 CZ PHE A 796 -11.665 -18.170 10.575 1.00 57.53 A C +ATOM 1891 N MET A 797 -17.577 -18.522 10.382 1.00 59.94 A N +ATOM 1892 CA MET A 797 -18.018 -17.250 10.932 1.00 59.63 A C +ATOM 1893 C MET A 797 -18.971 -17.478 12.105 1.00 60.93 A C +ATOM 1894 O MET A 797 -18.849 -16.816 13.132 1.00 62.84 A O +ATOM 1895 CB MET A 797 -18.675 -16.366 9.867 1.00 60.57 A C +ATOM 1896 CG MET A 797 -17.710 -15.870 8.797 1.00 62.98 A C +ATOM 1897 SD MET A 797 -16.312 -14.900 9.433 1.00 67.07 A S +ATOM 1898 CE MET A 797 -15.005 -16.124 9.408 1.00 66.59 A C +ATOM 1899 N ARG A 798 -19.897 -18.434 11.949 1.00 60.16 A N +ATOM 1900 CA ARG A 798 -20.852 -18.783 12.987 1.00 59.12 A C +ATOM 1901 C ARG A 798 -20.111 -19.213 14.250 1.00 61.66 A C +ATOM 1902 O ARG A 798 -20.438 -18.757 15.344 1.00 61.93 A O +ATOM 1903 CB ARG A 798 -21.792 -19.896 12.508 1.00 62.66 A C +ATOM 1904 CG ARG A 798 -22.823 -20.335 13.541 1.00 64.31 A C +ATOM 1905 CD ARG A 798 -23.716 -21.467 13.070 1.00 67.94 A C +ATOM 1906 NE ARG A 798 -23.022 -22.748 13.004 1.00 73.00 A N +ATOM 1907 CZ ARG A 798 -23.423 -23.800 12.296 1.00 72.34 A C +ATOM 1908 NH1 ARG A 798 -24.525 -23.735 11.566 1.00 73.39 A N1+ +ATOM 1909 NH2 ARG A 798 -22.714 -24.915 12.314 1.00 71.89 A N +ATOM 1910 N GLU A 799 -19.126 -20.107 14.088 1.00 63.25 A N +ATOM 1911 CA GLU A 799 -18.432 -20.697 15.222 1.00 62.05 A C +ATOM 1912 C GLU A 799 -17.528 -19.651 15.870 1.00 60.95 A C +ATOM 1913 O GLU A 799 -17.362 -19.639 17.089 1.00 61.20 A O +ATOM 1914 CB GLU A 799 -17.693 -21.972 14.807 1.00 64.80 A C +ATOM 1915 CG GLU A 799 -18.632 -23.139 14.551 1.00 68.92 A C +ATOM 1916 CD GLU A 799 -18.013 -24.436 14.053 1.00 75.48 A C +ATOM 1917 OE1 GLU A 799 -16.781 -24.472 13.831 1.00 72.68 A O +ATOM 1918 OE2 GLU A 799 -18.775 -25.411 13.876 1.00 80.95 A O1- +ATOM 1919 N SER A 800 -16.983 -18.753 15.044 1.00 60.12 A N +ATOM 1920 CA SER A 800 -16.073 -17.727 15.524 1.00 61.20 A C +ATOM 1921 C SER A 800 -16.814 -16.704 16.380 1.00 60.04 A C +ATOM 1922 O SER A 800 -16.322 -16.314 17.436 1.00 58.61 A O +ATOM 1923 CB SER A 800 -15.328 -17.069 14.391 1.00 61.17 A C +ATOM 1924 OG SER A 800 -14.370 -17.960 13.842 1.00 62.69 A O +ATOM 1925 N SER A 801 -17.994 -16.273 15.926 1.00 58.95 A N +ATOM 1926 CA SER A 801 -18.685 -15.212 16.639 1.00 61.87 A C +ATOM 1927 C SER A 801 -19.197 -15.729 17.982 1.00 58.94 A C +ATOM 1928 O SER A 801 -19.092 -15.036 18.990 1.00 60.18 A O +ATOM 1929 CB SER A 801 -19.752 -14.544 15.795 1.00 63.54 A C +ATOM 1930 OG SER A 801 -21.059 -14.819 16.264 1.00 65.60 A O +ATOM 1931 N ARG A 802 -19.697 -16.969 17.993 1.00 57.19 A N +ATOM 1932 CA ARG A 802 -20.157 -17.599 19.219 1.00 58.05 A C +ATOM 1933 C ARG A 802 -18.992 -17.783 20.190 1.00 59.29 A C +ATOM 1934 O ARG A 802 -19.153 -17.594 21.397 1.00 57.23 A O +ATOM 1935 CB ARG A 802 -20.827 -18.945 18.932 1.00 55.70 A C +ATOM 1936 CG ARG A 802 -21.364 -19.635 20.180 1.00 59.74 A C +ATOM 1937 CD ARG A 802 -22.052 -20.953 19.882 1.00 61.87 A C +ATOM 1938 NE ARG A 802 -23.036 -20.748 18.827 1.00 66.25 A N +ATOM 1939 CZ ARG A 802 -23.619 -21.710 18.123 1.00 66.33 A C +ATOM 1940 NH1 ARG A 802 -24.494 -21.394 17.185 1.00 64.45 A N1+ +ATOM 1941 NH2 ARG A 802 -23.330 -22.979 18.356 1.00 66.14 A N +ATOM 1942 N SER A 803 -17.825 -18.166 19.657 1.00 58.84 A N +ATOM 1943 CA SER A 803 -16.666 -18.429 20.492 1.00 59.20 A C +ATOM 1944 C SER A 803 -16.247 -17.157 21.225 1.00 57.76 A C +ATOM 1945 O SER A 803 -15.854 -17.212 22.388 1.00 60.31 A O +ATOM 1946 CB SER A 803 -15.530 -18.998 19.683 1.00 59.18 A C +ATOM 1947 OG SER A 803 -14.323 -18.993 20.433 1.00 62.00 A O +ATOM 1948 N PHE A 804 -16.354 -16.019 20.531 1.00 55.64 A N +ATOM 1949 CA PHE A 804 -15.964 -14.725 21.067 1.00 57.56 A C +ATOM 1950 C PHE A 804 -16.926 -14.283 22.171 1.00 59.80 A C +ATOM 1951 O PHE A 804 -16.501 -13.687 23.162 1.00 59.99 A O +ATOM 1952 CB PHE A 804 -15.882 -13.679 19.953 1.00 57.37 A C +ATOM 1953 CG PHE A 804 -15.335 -12.343 20.393 1.00 60.31 A C +ATOM 1954 CD1 PHE A 804 -13.972 -12.159 20.584 1.00 61.53 A C +ATOM 1955 CD2 PHE A 804 -16.182 -11.268 20.626 1.00 60.20 A C +ATOM 1956 CE1 PHE A 804 -13.469 -10.931 20.992 1.00 61.21 A C +ATOM 1957 CE2 PHE A 804 -15.678 -10.041 21.035 1.00 60.51 A C +ATOM 1958 CZ PHE A 804 -14.323 -9.874 21.218 1.00 60.32 A C +ATOM 1959 N LEU A 805 -18.221 -14.562 21.981 1.00 57.47 A N +ATOM 1960 CA LEU A 805 -19.221 -14.283 23.000 1.00 58.31 A C +ATOM 1961 C LEU A 805 -18.915 -15.106 24.249 1.00 59.28 A C +ATOM 1962 O LEU A 805 -18.750 -14.553 25.333 1.00 61.87 A O +ATOM 1963 CB LEU A 805 -20.615 -14.622 22.456 1.00 55.74 A C +ATOM 1964 CG LEU A 805 -21.692 -14.878 23.514 1.00 53.73 A C +ATOM 1965 CD1 LEU A 805 -22.020 -13.608 24.288 1.00 52.82 A C +ATOM 1966 CD2 LEU A 805 -22.949 -15.468 22.891 1.00 54.05 A C +ATOM 1967 N VAL A 806 -18.825 -16.428 24.060 1.00 61.65 A N +ATOM 1968 CA VAL A 806 -18.866 -17.423 25.121 1.00 61.55 A C +ATOM 1969 C VAL A 806 -17.553 -17.428 25.909 1.00 64.03 A C +ATOM 1970 O VAL A 806 -17.531 -17.831 27.072 1.00 65.73 A O +ATOM 1971 CB VAL A 806 -19.237 -18.802 24.534 1.00 63.75 A C +ATOM 1972 CG1 VAL A 806 -18.616 -19.976 25.275 1.00 62.99 A C +ATOM 1973 CG2 VAL A 806 -20.742 -18.974 24.385 1.00 63.05 A C +ATOM 1974 N ASN A 807 -16.468 -16.956 25.283 1.00 63.12 A N +ATOM 1975 CA ASN A 807 -15.186 -16.837 25.962 1.00 63.80 A C +ATOM 1976 C ASN A 807 -14.925 -15.375 26.320 1.00 66.18 A C +ATOM 1977 O ASN A 807 -15.171 -14.970 27.451 1.00 70.34 A O +ATOM 1978 CB ASN A 807 -14.038 -17.483 25.176 1.00 61.58 A C +ATOM 1979 CG ASN A 807 -14.264 -18.953 24.893 1.00 60.75 A C +ATOM 1980 ND2 ASN A 807 -14.270 -19.770 25.935 1.00 57.47 A N +ATOM 1981 OD1 ASN A 807 -14.449 -19.348 23.743 1.00 61.93 A O +ATOM 1982 N GLN A 808 -14.455 -14.587 25.342 1.00 65.98 A N +ATOM 1983 CA GLN A 808 -13.940 -13.245 25.581 1.00 65.25 A C +ATOM 1984 C GLN A 808 -14.960 -12.360 26.299 1.00 66.89 A C +ATOM 1985 O GLN A 808 -14.621 -11.728 27.296 1.00 67.78 A O +ATOM 1986 CB GLN A 808 -13.470 -12.586 24.284 1.00 65.78 A C +ATOM 1987 CG GLN A 808 -12.090 -13.042 23.824 1.00 70.33 A C +ATOM 1988 CD GLN A 808 -12.084 -14.398 23.157 1.00 71.23 A C +ATOM 1989 NE2 GLN A 808 -10.892 -14.899 22.882 1.00 69.09 A N +ATOM 1990 OE1 GLN A 808 -13.123 -15.003 22.891 1.00 71.14 A O +ATOM 1991 N MET A 809 -16.196 -12.307 25.789 1.00 65.18 A N +ATOM 1992 CA MET A 809 -17.170 -11.348 26.289 1.00 64.51 A C +ATOM 1993 C MET A 809 -17.751 -11.814 27.624 1.00 64.99 A C +ATOM 1994 O MET A 809 -17.962 -11.004 28.526 1.00 65.39 A O +ATOM 1995 CB MET A 809 -18.296 -11.106 25.279 1.00 60.49 A C +ATOM 1996 CG MET A 809 -17.815 -10.430 24.011 1.00 61.44 A C +ATOM 1997 SD MET A 809 -19.132 -10.135 22.803 1.00 66.47 A S +ATOM 1998 CE MET A 809 -19.929 -8.704 23.530 1.00 63.33 A C +ATOM 1999 N ILE A 810 -17.997 -13.122 27.747 1.00 61.10 A N +ATOM 2000 CA ILE A 810 -18.629 -13.639 28.949 1.00 62.00 A C +ATOM 2001 C ILE A 810 -17.593 -13.789 30.063 1.00 63.47 A C +ATOM 2002 O ILE A 810 -17.937 -13.671 31.238 1.00 65.71 A O +ATOM 2003 CB ILE A 810 -19.445 -14.920 28.671 1.00 58.92 A C +ATOM 2004 CG1 ILE A 810 -20.717 -14.605 27.878 1.00 58.89 A C +ATOM 2005 CG2 ILE A 810 -19.771 -15.661 29.962 1.00 57.61 A C +ATOM 2006 CD1 ILE A 810 -21.752 -13.804 28.647 1.00 57.78 A C +ATOM 2007 N ASN A 811 -16.326 -14.013 29.695 1.00 63.30 A N +ATOM 2008 CA ASN A 811 -15.256 -14.033 30.683 1.00 65.49 A C +ATOM 2009 C ASN A 811 -15.202 -12.687 31.404 1.00 65.65 A C +ATOM 2010 O ASN A 811 -14.910 -12.637 32.596 1.00 65.31 A O +ATOM 2011 CB ASN A 811 -13.901 -14.444 30.096 1.00 64.35 A C +ATOM 2012 CG ASN A 811 -13.748 -15.943 29.924 1.00 65.33 A C +ATOM 2013 ND2 ASN A 811 -12.778 -16.355 29.124 1.00 66.63 A N +ATOM 2014 OD1 ASN A 811 -14.495 -16.727 30.506 1.00 65.91 A O +ATOM 2015 N GLU A 812 -15.513 -11.608 30.676 1.00 67.16 A N +ATOM 2016 CA GLU A 812 -15.538 -10.273 31.249 1.00 70.13 A C +ATOM 2017 C GLU A 812 -16.699 -10.144 32.234 1.00 69.79 A C +ATOM 2018 O GLU A 812 -16.553 -9.525 33.286 1.00 71.46 A O +ATOM 2019 CB GLU A 812 -15.582 -9.206 30.153 1.00 73.25 A C +ATOM 2020 CG GLU A 812 -14.246 -8.999 29.455 1.00 78.86 A C +ATOM 2021 CD GLU A 812 -13.073 -8.606 30.342 1.00 82.10 A C +ATOM 2022 OE1 GLU A 812 -11.981 -9.187 30.165 1.00 83.19 A O +ATOM 2023 OE2 GLU A 812 -13.248 -7.717 31.201 1.00 84.08 A O1- +ATOM 2024 N ALA A 813 -17.845 -10.742 31.891 1.00 67.97 A N +ATOM 2025 CA ALA A 813 -18.997 -10.736 32.778 1.00 68.09 A C +ATOM 2026 C ALA A 813 -18.675 -11.513 34.052 1.00 66.75 A C +ATOM 2027 O ALA A 813 -18.897 -11.013 35.153 1.00 68.39 A O +ATOM 2028 CB ALA A 813 -20.208 -11.295 32.071 1.00 67.21 A C +ATOM 2029 N LYS A 814 -18.130 -12.724 33.878 1.00 66.00 A N +ATOM 2030 CA LYS A 814 -17.788 -13.612 34.978 1.00 66.20 A C +ATOM 2031 C LYS A 814 -16.844 -12.913 35.954 1.00 68.04 A C +ATOM 2032 O LYS A 814 -16.965 -13.086 37.165 1.00 67.14 A O +ATOM 2033 CB LYS A 814 -17.206 -14.925 34.445 1.00 63.33 A C +ATOM 2034 CG LYS A 814 -18.243 -15.933 33.966 1.00 66.54 A C +ATOM 2035 CD LYS A 814 -17.677 -17.121 33.209 1.00 65.06 A C +ATOM 2036 CE LYS A 814 -18.748 -18.132 32.854 1.00 66.23 A C +ATOM 2037 NZ LYS A 814 -18.308 -19.085 31.808 1.00 67.23 A N1+ +ATOM 2038 N LYS A 815 -15.924 -12.104 35.413 1.00 67.92 A N +ATOM 2039 CA LYS A 815 -14.933 -11.406 36.215 1.00 69.39 A C +ATOM 2040 C LYS A 815 -15.618 -10.417 37.157 1.00 70.31 A C +ATOM 2041 O LYS A 815 -15.334 -10.407 38.353 1.00 68.77 A O +ATOM 2042 CB LYS A 815 -13.907 -10.707 35.319 1.00 72.92 A C +ATOM 2043 CG LYS A 815 -12.704 -10.129 36.052 1.00 76.17 A C +ATOM 2044 CD LYS A 815 -11.710 -9.444 35.138 1.00 82.08 A C +ATOM 2045 CE LYS A 815 -11.926 -7.948 35.027 1.00 84.87 A C +ATOM 2046 NZ LYS A 815 -11.353 -7.407 33.772 1.00 90.24 A N1+ +ATOM 2047 N GLN A 816 -16.518 -9.589 36.613 1.00 68.41 A N +ATOM 2048 CA GLN A 816 -17.178 -8.571 37.415 1.00 69.17 A C +ATOM 2049 C GLN A 816 -18.169 -9.224 38.375 1.00 68.25 A C +ATOM 2050 O GLN A 816 -18.364 -8.736 39.488 1.00 68.20 A O +ATOM 2051 CB GLN A 816 -17.847 -7.506 36.540 1.00 69.82 A C +ATOM 2052 CG GLN A 816 -16.878 -6.727 35.660 1.00 72.99 A C +ATOM 2053 CD GLN A 816 -15.831 -5.967 36.438 1.00 75.09 A C +ATOM 2054 NE2 GLN A 816 -14.614 -6.480 36.434 1.00 77.27 A N +ATOM 2055 OE1 GLN A 816 -16.097 -4.923 37.025 1.00 82.13 A O +ATOM 2056 N LEU A 817 -18.773 -10.338 37.944 1.00 62.89 A N +ATOM 2057 CA LEU A 817 -19.803 -10.987 38.737 1.00 61.60 A C +ATOM 2058 C LEU A 817 -19.188 -11.725 39.924 1.00 63.61 A C +ATOM 2059 O LEU A 817 -19.812 -11.806 40.979 1.00 63.76 A O +ATOM 2060 CB LEU A 817 -20.628 -11.923 37.850 1.00 60.45 A C +ATOM 2061 CG LEU A 817 -21.657 -11.242 36.947 1.00 59.76 A C +ATOM 2062 CD1 LEU A 817 -22.023 -12.137 35.773 1.00 57.99 A C +ATOM 2063 CD2 LEU A 817 -22.904 -10.842 37.726 1.00 57.40 A C +ATOM 2064 N LEU A 818 -17.972 -12.262 39.757 1.00 64.25 A N +ATOM 2065 CA LEU A 818 -17.326 -12.949 40.865 1.00 65.57 A C +ATOM 2066 C LEU A 818 -16.995 -11.942 41.965 1.00 64.47 A C +ATOM 2067 O LEU A 818 -17.101 -12.258 43.145 1.00 67.05 A O +ATOM 2068 CB LEU A 818 -16.087 -13.715 40.384 1.00 66.82 A C +ATOM 2069 CG LEU A 818 -16.374 -15.056 39.704 1.00 70.65 A C +ATOM 2070 CD1 LEU A 818 -15.196 -15.508 38.853 1.00 70.85 A C +ATOM 2071 CD2 LEU A 818 -16.755 -16.130 40.716 1.00 68.54 A C +ATOM 2072 N GLU A 819 -16.628 -10.724 41.558 1.00 66.51 A N +ATOM 2073 CA GLU A 819 -16.363 -9.636 42.485 1.00 68.90 A C +ATOM 2074 C GLU A 819 -17.663 -9.193 43.160 1.00 67.59 A C +ATOM 2075 O GLU A 819 -17.675 -8.953 44.367 1.00 68.26 A O +ATOM 2076 CB GLU A 819 -15.619 -8.500 41.775 1.00 70.78 A C +ATOM 2077 CG GLU A 819 -15.303 -7.311 42.669 1.00 79.52 A C +ATOM 2078 CD GLU A 819 -14.530 -7.595 43.949 1.00 86.36 A C +ATOM 2079 OE1 GLU A 819 -13.791 -8.606 43.993 1.00 87.04 A O +ATOM 2080 OE2 GLU A 819 -14.664 -6.798 44.902 1.00 90.56 A O1- +ATOM 2081 N PHE A 820 -18.750 -9.102 42.382 1.00 64.99 A N +ATOM 2082 CA PHE A 820 -20.061 -8.770 42.924 1.00 63.98 A C +ATOM 2083 C PHE A 820 -20.482 -9.822 43.951 1.00 66.28 A C +ATOM 2084 O PHE A 820 -21.163 -9.498 44.922 1.00 65.60 A O +ATOM 2085 CB PHE A 820 -21.097 -8.595 41.808 1.00 62.96 A C +ATOM 2086 CG PHE A 820 -22.528 -8.881 42.196 1.00 61.70 A C +ATOM 2087 CD1 PHE A 820 -23.052 -10.160 42.072 1.00 61.66 A C +ATOM 2088 CD2 PHE A 820 -23.357 -7.879 42.681 1.00 61.91 A C +ATOM 2089 CE1 PHE A 820 -24.365 -10.431 42.430 1.00 63.99 A C +ATOM 2090 CE2 PHE A 820 -24.672 -8.148 43.036 1.00 60.18 A C +ATOM 2091 CZ PHE A 820 -25.174 -9.424 42.911 1.00 61.81 A C +ATOM 2092 N ASP A 821 -20.065 -11.074 43.722 1.00 64.57 A N +ATOM 2093 CA ASP A 821 -20.426 -12.194 44.577 1.00 65.29 A C +ATOM 2094 C ASP A 821 -19.759 -12.056 45.944 1.00 70.46 A C +ATOM 2095 O ASP A 821 -20.398 -12.299 46.967 1.00 71.08 A O +ATOM 2096 CB ASP A 821 -20.096 -13.540 43.924 1.00 63.97 A C +ATOM 2097 CG ASP A 821 -21.278 -14.239 43.267 1.00 66.51 A C +ATOM 2098 OD1 ASP A 821 -22.362 -13.620 43.166 1.00 65.21 A O +ATOM 2099 OD2 ASP A 821 -21.103 -15.406 42.858 1.00 65.32 A O1- +ATOM 2100 N THR A 822 -18.474 -11.675 45.957 1.00 74.41 A N +ATOM 2101 CA THR A 822 -17.730 -11.589 47.206 1.00 74.83 A C +ATOM 2102 C THR A 822 -18.268 -10.436 48.049 1.00 74.36 A C +ATOM 2103 O THR A 822 -18.353 -10.553 49.270 1.00 74.07 A O +ATOM 2104 CB THR A 822 -16.212 -11.455 47.003 1.00 74.90 A C +ATOM 2105 CG2 THR A 822 -15.651 -12.328 45.901 1.00 70.87 A C +ATOM 2106 OG1 THR A 822 -15.897 -10.086 46.752 1.00 84.34 A O +ATOM 2107 N GLN A 823 -18.620 -9.331 47.379 1.00 74.45 A N +ATOM 2108 CA GLN A 823 -19.163 -8.158 48.044 1.00 74.42 A C +ATOM 2109 C GLN A 823 -20.543 -8.476 48.614 1.00 73.17 A C +ATOM 2110 O GLN A 823 -20.853 -8.072 49.730 1.00 76.66 A O +ATOM 2111 CB GLN A 823 -19.218 -6.960 47.092 1.00 79.65 A C +ATOM 2112 CG GLN A 823 -17.855 -6.368 46.758 1.00 83.04 A C +ATOM 2113 CD GLN A 823 -16.963 -6.222 47.967 1.00 88.19 A C +ATOM 2114 NE2 GLN A 823 -15.733 -6.692 47.839 1.00 88.28 A N +ATOM 2115 OE1 GLN A 823 -17.364 -5.700 49.006 1.00 94.70 A O +ATOM 2116 N SER A 824 -21.351 -9.214 47.843 1.00 72.66 A N +ATOM 2117 CA SER A 824 -22.712 -9.545 48.237 1.00 72.31 A C +ATOM 2118 C SER A 824 -22.718 -10.573 49.363 1.00 71.11 A C +ATOM 2119 O SER A 824 -23.559 -10.500 50.254 1.00 73.23 A O +ATOM 2120 CB SER A 824 -23.535 -10.006 47.066 1.00 69.35 A C +ATOM 2121 OG SER A 824 -23.774 -8.922 46.182 1.00 72.96 A O +ATOM 2122 N LYS A 825 -21.780 -11.526 49.310 1.00 69.93 A N +ATOM 2123 CA LYS A 825 -21.670 -12.534 50.351 1.00 72.36 A C +ATOM 2124 C LYS A 825 -21.361 -11.844 51.678 1.00 74.28 A C +ATOM 2125 O LYS A 825 -21.977 -12.152 52.696 1.00 75.50 A O +ATOM 2126 CB LYS A 825 -20.604 -13.576 49.999 1.00 70.01 A C +ATOM 2127 CG LYS A 825 -20.665 -14.858 50.816 1.00 71.30 A C +ATOM 2128 CD LYS A 825 -19.475 -15.769 50.614 1.00 73.99 A C +ATOM 2129 CE LYS A 825 -19.416 -16.877 51.643 1.00 76.91 A C +ATOM 2130 NZ LYS A 825 -18.060 -17.465 51.745 1.00 77.34 A N1+ +ATOM 2131 N ASN A 826 -20.419 -10.894 51.637 1.00 74.57 A N +ATOM 2132 CA ASN A 826 -19.996 -10.157 52.816 1.00 78.73 A C +ATOM 2133 C ASN A 826 -21.173 -9.376 53.401 1.00 80.31 A C +ATOM 2134 O ASN A 826 -21.351 -9.359 54.617 1.00 80.78 A O +ATOM 2135 CB ASN A 826 -18.776 -9.278 52.530 1.00 83.10 A C +ATOM 2136 CG ASN A 826 -18.240 -8.596 53.771 1.00 88.60 A C +ATOM 2137 ND2 ASN A 826 -17.517 -9.335 54.596 1.00 93.12 A N +ATOM 2138 OD1 ASN A 826 -18.485 -7.411 53.986 1.00 90.43 A O +ATOM 2139 N ILE A 827 -21.975 -8.744 52.530 1.00 76.38 A N +ATOM 2140 CA ILE A 827 -23.165 -8.018 52.952 1.00 74.52 A C +ATOM 2141 C ILE A 827 -24.117 -8.970 53.680 1.00 75.33 A C +ATOM 2142 O ILE A 827 -24.699 -8.597 54.697 1.00 77.51 A O +ATOM 2143 CB ILE A 827 -23.852 -7.292 51.771 1.00 74.84 A C +ATOM 2144 CG1 ILE A 827 -22.998 -6.155 51.195 1.00 74.57 A C +ATOM 2145 CG2 ILE A 827 -25.247 -6.810 52.149 1.00 70.11 A C +ATOM 2146 CD1 ILE A 827 -22.747 -4.998 52.142 1.00 74.74 A C +ATOM 2147 N LEU A 828 -24.262 -10.198 53.161 1.00 73.38 A N +ATOM 2148 CA LEU A 828 -25.201 -11.160 53.720 1.00 72.46 A C +ATOM 2149 C LEU A 828 -24.690 -11.687 55.060 1.00 74.76 A C +ATOM 2150 O LEU A 828 -25.473 -11.844 55.994 1.00 73.06 A O +ATOM 2151 CB LEU A 828 -25.437 -12.301 52.725 1.00 72.36 A C +ATOM 2152 CG LEU A 828 -26.493 -13.332 53.131 1.00 73.26 A C +ATOM 2153 CD1 LEU A 828 -27.824 -12.666 53.459 1.00 70.64 A C +ATOM 2154 CD2 LEU A 828 -26.678 -14.369 52.033 1.00 74.60 A C +ATOM 2155 N MET A 829 -23.381 -11.950 55.145 1.00 76.89 A N +ATOM 2156 CA MET A 829 -22.787 -12.507 56.351 1.00 81.07 A C +ATOM 2157 C MET A 829 -22.978 -11.547 57.525 1.00 80.95 A C +ATOM 2158 O MET A 829 -23.262 -11.986 58.637 1.00 82.82 A O +ATOM 2159 CB MET A 829 -21.295 -12.804 56.164 1.00 88.27 A C +ATOM 2160 CG MET A 829 -20.993 -13.878 55.127 1.00 91.91 A C +ATOM 2161 SD MET A 829 -21.445 -15.560 55.631 1.00101.24 A S +ATOM 2162 CE MET A 829 -23.177 -15.603 55.169 1.00 92.17 A C +ATOM 2163 N GLN A 830 -22.838 -10.242 57.263 1.00 77.43 A N +ATOM 2164 CA GLN A 830 -22.939 -9.240 58.312 1.00 76.66 A C +ATOM 2165 C GLN A 830 -24.397 -9.065 58.731 1.00 74.49 A C +ATOM 2166 O GLN A 830 -24.671 -8.829 59.906 1.00 73.52 A O +ATOM 2167 CB GLN A 830 -22.278 -7.923 57.898 1.00 79.69 A C +ATOM 2168 CG GLN A 830 -20.852 -8.073 57.382 1.00 88.04 A C +ATOM 2169 CD GLN A 830 -19.920 -8.799 58.323 1.00 93.20 A C +ATOM 2170 NE2 GLN A 830 -19.338 -8.056 59.251 1.00 97.04 A N +ATOM 2171 OE1 GLN A 830 -19.718 -10.009 58.225 1.00 95.45 A O +ATOM 2172 N TYR A 831 -25.324 -9.195 57.775 1.00 74.04 A N +ATOM 2173 CA TYR A 831 -26.741 -9.129 58.098 1.00 75.70 A C +ATOM 2174 C TYR A 831 -27.108 -10.243 59.077 1.00 78.83 A C +ATOM 2175 O TYR A 831 -27.827 -10.002 60.045 1.00 77.63 A O +ATOM 2176 CB TYR A 831 -27.621 -9.194 56.845 1.00 73.39 A C +ATOM 2177 CG TYR A 831 -29.096 -9.338 57.135 1.00 74.09 A C +ATOM 2178 CD1 TYR A 831 -29.838 -8.269 57.615 1.00 74.89 A C +ATOM 2179 CD2 TYR A 831 -29.750 -10.546 56.947 1.00 75.15 A C +ATOM 2180 CE1 TYR A 831 -31.191 -8.392 57.892 1.00 76.04 A C +ATOM 2181 CE2 TYR A 831 -31.103 -10.688 57.219 1.00 76.34 A C +ATOM 2182 CZ TYR A 831 -31.826 -9.606 57.692 1.00 78.05 A C +ATOM 2183 OH TYR A 831 -33.158 -9.739 57.959 1.00 83.03 A O +ATOM 2184 N ILE A 832 -26.606 -11.456 58.809 1.00 79.07 A N +ATOM 2185 CA ILE A 832 -26.964 -12.634 59.583 1.00 79.23 A C +ATOM 2186 C ILE A 832 -26.375 -12.519 60.988 1.00 79.31 A C +ATOM 2187 O ILE A 832 -27.073 -12.766 61.969 1.00 78.27 A O +ATOM 2188 CB ILE A 832 -26.554 -13.937 58.862 1.00 81.17 A C +ATOM 2189 CG1 ILE A 832 -27.231 -14.060 57.494 1.00 83.34 A C +ATOM 2190 CG2 ILE A 832 -26.843 -15.154 59.733 1.00 78.76 A C +ATOM 2191 CD1 ILE A 832 -26.686 -15.175 56.635 1.00 81.73 A C +ATOM 2192 N LYS A 833 -25.099 -12.124 61.072 1.00 77.80 A N +ATOM 2193 CA LYS A 833 -24.408 -11.996 62.346 1.00 76.60 A C +ATOM 2194 C LYS A 833 -25.162 -11.036 63.264 1.00 77.35 A C +ATOM 2195 O LYS A 833 -25.262 -11.280 64.463 1.00 80.38 A O +ATOM 2196 CB LYS A 833 -22.970 -11.521 62.130 1.00 73.53 A C +ATOM 2197 CG LYS A 833 -22.039 -12.550 61.510 1.00 75.30 A C +ATOM 2198 CD LYS A 833 -20.636 -12.024 61.345 1.00 80.87 A C +ATOM 2199 CE LYS A 833 -19.828 -12.797 60.328 1.00 84.01 A C +ATOM 2200 NZ LYS A 833 -18.499 -12.180 60.111 1.00 86.99 A N1+ +ATOM 2201 N ALA A 834 -25.700 -9.958 62.684 1.00 76.84 A N +ATOM 2202 CA ALA A 834 -26.376 -8.914 63.437 1.00 78.76 A C +ATOM 2203 C ALA A 834 -27.739 -9.396 63.930 1.00 81.63 A C +ATOM 2204 O ALA A 834 -28.286 -8.837 64.878 1.00 83.88 A O +ATOM 2205 CB ALA A 834 -26.505 -7.669 62.591 1.00 77.09 A C +ATOM 2206 N ASN A 835 -28.280 -10.431 63.274 1.00 83.98 A N +ATOM 2207 CA ASN A 835 -29.585 -10.972 63.621 1.00 83.42 A C +ATOM 2208 C ASN A 835 -29.438 -12.385 64.182 1.00 83.80 A C +ATOM 2209 O ASN A 835 -30.395 -13.155 64.162 1.00 83.33 A O +ATOM 2210 CB ASN A 835 -30.546 -10.960 62.428 1.00 84.79 A C +ATOM 2211 CG ASN A 835 -31.029 -9.575 62.054 1.00 86.65 A C +ATOM 2212 ND2 ASN A 835 -30.221 -8.838 61.310 1.00 86.21 A N +ATOM 2213 OD1 ASN A 835 -32.126 -9.172 62.434 1.00 88.79 A O +ATOM 2214 N SER A 836 -28.250 -12.706 64.711 1.00 86.18 A N +ATOM 2215 CA SER A 836 -27.926 -14.069 65.105 1.00 92.12 A C +ATOM 2216 C SER A 836 -28.611 -14.482 66.410 1.00 96.91 A C +ATOM 2217 O SER A 836 -28.598 -15.664 66.743 1.00 96.00 A O +ATOM 2218 CB SER A 836 -26.432 -14.293 65.159 1.00 93.49 A C +ATOM 2219 OG SER A 836 -25.863 -13.659 66.295 1.00 95.65 A O +ATOM 2220 N LYS A 837 -29.205 -13.532 67.150 1.00102.62 A N +ATOM 2221 CA LYS A 837 -29.904 -13.892 68.378 1.00107.23 A C +ATOM 2222 C LYS A 837 -31.214 -14.600 68.049 1.00106.86 A C +ATOM 2223 O LYS A 837 -31.658 -15.458 68.808 1.00104.76 A O +ATOM 2224 CB LYS A 837 -30.322 -12.685 69.223 1.00112.73 A C +ATOM 2225 CG LYS A 837 -29.206 -11.829 69.793 1.00120.77 A C +ATOM 2226 CD LYS A 837 -28.989 -10.576 68.980 1.00127.99 A C +ATOM 2227 CE LYS A 837 -27.793 -9.780 69.453 1.00133.04 A C +ATOM 2228 NZ LYS A 837 -26.586 -10.631 69.588 1.00138.89 A N1+ +ATOM 2229 N PHE A 838 -31.831 -14.211 66.927 1.00108.96 A N +ATOM 2230 CA PHE A 838 -33.205 -14.583 66.628 1.00110.32 A C +ATOM 2231 C PHE A 838 -33.263 -15.896 65.849 1.00108.46 A C +ATOM 2232 O PHE A 838 -34.341 -16.313 65.431 1.00109.20 A O +ATOM 2233 CB PHE A 838 -33.922 -13.460 65.873 1.00114.98 A C +ATOM 2234 CG PHE A 838 -33.665 -12.075 66.410 1.00119.32 A C +ATOM 2235 CD1 PHE A 838 -34.407 -11.570 67.468 1.00120.25 A C +ATOM 2236 CD2 PHE A 838 -32.671 -11.277 65.861 1.00121.71 A C +ATOM 2237 CE1 PHE A 838 -34.161 -10.298 67.963 1.00123.00 A C +ATOM 2238 CE2 PHE A 838 -32.426 -10.005 66.356 1.00123.16 A C +ATOM 2239 CZ PHE A 838 -33.169 -9.519 67.408 1.00125.49 A C +ATOM 2240 N ILE A 839 -32.106 -16.540 65.658 1.00107.67 A N +ATOM 2241 CA ILE A 839 -32.045 -17.823 64.974 1.00108.75 A C +ATOM 2242 C ILE A 839 -31.262 -18.805 65.842 1.00107.91 A C +ATOM 2243 O ILE A 839 -30.190 -18.470 66.341 1.00109.89 A O +ATOM 2244 CB ILE A 839 -31.441 -17.688 63.557 1.00108.15 A C +ATOM 2245 CG1 ILE A 839 -32.283 -16.791 62.645 1.00107.33 A C +ATOM 2246 CG2 ILE A 839 -31.231 -19.055 62.925 1.00107.85 A C +ATOM 2247 CD1 ILE A 839 -31.788 -15.369 62.541 1.00109.72 A C +ATOM 2248 N GLY A 840 -31.812 -20.016 66.005 1.00107.99 A N +ATOM 2249 CA GLY A 840 -31.172 -21.075 66.771 1.00108.92 A C +ATOM 2250 C GLY A 840 -29.868 -21.534 66.125 1.00106.36 A C +ATOM 2251 O GLY A 840 -29.737 -21.498 64.903 1.00106.27 A O +ATOM 2252 N ILE A 841 -28.915 -21.965 66.964 1.00105.50 A N +ATOM 2253 CA ILE A 841 -27.603 -22.424 66.526 1.00109.64 A C +ATOM 2254 C ILE A 841 -27.769 -23.514 65.469 1.00115.63 A C +ATOM 2255 O ILE A 841 -26.907 -23.676 64.609 1.00113.92 A O +ATOM 2256 CB ILE A 841 -26.740 -22.883 67.726 1.00110.55 A C +ATOM 2257 CG1 ILE A 841 -25.492 -23.666 67.303 1.00108.67 A C +ATOM 2258 CG2 ILE A 841 -27.568 -23.659 68.740 1.00115.25 A C +ATOM 2259 CD1 ILE A 841 -24.241 -22.827 67.181 1.00109.19 A C +ATOM 2260 N THR A 842 -28.899 -24.232 65.534 1.00123.22 A N +ATOM 2261 CA THR A 842 -29.197 -25.346 64.647 1.00124.87 A C +ATOM 2262 C THR A 842 -29.545 -24.848 63.244 1.00123.27 A C +ATOM 2263 O THR A 842 -29.102 -25.430 62.256 1.00121.56 A O +ATOM 2264 CB THR A 842 -30.276 -26.264 65.240 1.00128.01 A C +ATOM 2265 CG2 THR A 842 -31.447 -25.512 65.837 1.00128.07 A C +ATOM 2266 OG1 THR A 842 -30.739 -27.136 64.207 1.00126.99 A O +ATOM 2267 N GLU A 843 -30.344 -23.776 63.169 1.00122.10 A N +ATOM 2268 CA GLU A 843 -30.758 -23.226 61.888 1.00119.14 A C +ATOM 2269 C GLU A 843 -29.577 -22.517 61.222 1.00119.91 A C +ATOM 2270 O GLU A 843 -29.532 -22.416 59.998 1.00123.26 A O +ATOM 2271 CB GLU A 843 -31.995 -22.340 62.055 1.00118.88 A C +ATOM 2272 CG GLU A 843 -32.668 -21.977 60.741 1.00123.39 A C +ATOM 2273 CD GLU A 843 -34.108 -21.498 60.839 1.00124.60 A C +ATOM 2274 OE1 GLU A 843 -34.610 -21.344 61.972 1.00124.98 A O +ATOM 2275 OE2 GLU A 843 -34.730 -21.285 59.778 1.00125.36 A O1- +ATOM 2276 N LEU A 844 -28.611 -22.063 62.034 1.00115.28 A N +ATOM 2277 CA LEU A 844 -27.472 -21.297 61.546 1.00111.79 A C +ATOM 2278 C LEU A 844 -26.361 -22.215 61.038 1.00111.97 A C +ATOM 2279 O LEU A 844 -25.559 -21.792 60.207 1.00109.48 A O +ATOM 2280 CB LEU A 844 -26.952 -20.368 62.649 1.00110.11 A C +ATOM 2281 CG LEU A 844 -27.848 -19.185 63.016 1.00106.30 A C +ATOM 2282 CD1 LEU A 844 -27.402 -18.556 64.326 1.00104.10 A C +ATOM 2283 CD2 LEU A 844 -27.864 -18.142 61.908 1.00105.62 A C +ATOM 2284 N LYS A 845 -26.296 -23.452 61.554 1.00113.26 A N +ATOM 2285 CA LYS A 845 -25.378 -24.444 61.013 1.00112.93 A C +ATOM 2286 C LYS A 845 -25.663 -24.576 59.522 1.00110.12 A C +ATOM 2287 O LYS A 845 -24.746 -24.704 58.711 1.00 98.57 A O +ATOM 2288 CB LYS A 845 -25.615 -25.833 61.617 1.00116.87 A C +ATOM 2289 CG LYS A 845 -26.018 -25.876 63.083 1.00123.34 A C +ATOM 2290 CD LYS A 845 -24.906 -26.273 64.033 1.00126.81 A C +ATOM 2291 CE LYS A 845 -24.875 -27.761 64.318 1.00126.63 A C +ATOM 2292 NZ LYS A 845 -23.923 -28.096 65.402 1.00125.27 A N1+ +ATOM 2293 N LYS A 846 -26.961 -24.514 59.198 1.00111.77 A N +ATOM 2294 CA LYS A 846 -27.498 -24.847 57.890 1.00117.29 A C +ATOM 2295 C LYS A 846 -27.273 -23.699 56.913 1.00118.62 A C +ATOM 2296 O LYS A 846 -26.705 -23.906 55.842 1.00122.50 A O +ATOM 2297 CB LYS A 846 -28.986 -25.204 57.992 1.00120.36 A C +ATOM 2298 CG LYS A 846 -29.304 -26.556 58.623 1.00123.84 A C +ATOM 2299 CD LYS A 846 -28.572 -27.731 57.995 1.00125.00 A C +ATOM 2300 CE LYS A 846 -27.287 -28.091 58.712 1.00124.23 A C +ATOM 2301 NZ LYS A 846 -26.279 -28.661 57.787 1.00128.00 A N1+ +ATOM 2302 N LEU A 847 -27.728 -22.499 57.295 1.00115.33 A N +ATOM 2303 CA LEU A 847 -27.694 -21.348 56.408 1.00110.45 A C +ATOM 2304 C LEU A 847 -26.251 -21.001 56.055 1.00106.00 A C +ATOM 2305 O LEU A 847 -25.984 -20.582 54.932 1.00110.86 A O +ATOM 2306 CB LEU A 847 -28.417 -20.167 57.063 1.00114.58 A C +ATOM 2307 CG LEU A 847 -29.869 -20.420 57.472 1.00120.76 A C +ATOM 2308 CD1 LEU A 847 -30.455 -19.193 58.152 1.00123.05 A C +ATOM 2309 CD2 LEU A 847 -30.725 -20.829 56.281 1.00121.91 A C +ATOM 2310 N GLU A 848 -25.330 -21.202 57.004 1.00 98.01 A N +ATOM 2311 CA GLU A 848 -23.932 -20.888 56.762 1.00 96.24 A C +ATOM 2312 C GLU A 848 -23.428 -21.671 55.552 1.00 99.17 A C +ATOM 2313 O GLU A 848 -22.880 -21.084 54.622 1.00106.87 A O +ATOM 2314 CB GLU A 848 -23.064 -21.141 57.996 1.00 93.63 A C +ATOM 2315 CG GLU A 848 -21.609 -20.767 57.771 1.00 98.42 A C +ATOM 2316 CD GLU A 848 -20.798 -20.459 59.018 1.00104.68 A C +ATOM 2317 OE1 GLU A 848 -20.053 -19.457 59.000 1.00105.20 A O +ATOM 2318 OE2 GLU A 848 -20.900 -21.225 59.999 1.00109.00 A O1- +ATOM 2319 N SER A 849 -23.629 -22.993 55.569 1.00 98.73 A N +ATOM 2320 CA SER A 849 -23.059 -23.849 54.543 1.00 97.62 A C +ATOM 2321 C SER A 849 -23.888 -23.807 53.261 1.00 92.48 A C +ATOM 2322 O SER A 849 -23.340 -23.982 52.177 1.00 91.52 A O +ATOM 2323 CB SER A 849 -22.838 -25.249 55.044 1.00 99.34 A C +ATOM 2324 OG SER A 849 -21.695 -25.295 55.884 1.00104.86 A O +ATOM 2325 N LYS A 850 -25.199 -23.563 53.388 1.00 87.39 A N +ATOM 2326 CA LYS A 850 -26.019 -23.309 52.214 1.00 87.60 A C +ATOM 2327 C LYS A 850 -25.450 -22.108 51.460 1.00 89.50 A C +ATOM 2328 O LYS A 850 -25.228 -22.184 50.253 1.00 93.29 A O +ATOM 2329 CB LYS A 850 -27.492 -23.069 52.564 1.00 85.63 A C +ATOM 2330 CG LYS A 850 -28.251 -22.264 51.513 1.00 89.04 A C +ATOM 2331 CD LYS A 850 -29.727 -22.565 51.400 1.00 89.32 A C +ATOM 2332 CE LYS A 850 -30.599 -21.568 52.132 1.00 91.49 A C +ATOM 2333 NZ LYS A 850 -32.033 -21.769 51.815 1.00 93.91 A N1+ +ATOM 2334 N ILE A 851 -25.211 -21.011 52.190 1.00 85.96 A N +ATOM 2335 CA ILE A 851 -24.734 -19.772 51.598 1.00 84.74 A C +ATOM 2336 C ILE A 851 -23.367 -20.006 50.959 1.00 84.53 A C +ATOM 2337 O ILE A 851 -23.141 -19.602 49.820 1.00 80.86 A O +ATOM 2338 CB ILE A 851 -24.728 -18.625 52.630 1.00 81.79 A C +ATOM 2339 CG1 ILE A 851 -26.134 -18.043 52.802 1.00 79.41 A C +ATOM 2340 CG2 ILE A 851 -23.723 -17.545 52.250 1.00 82.88 A C +ATOM 2341 CD1 ILE A 851 -26.369 -17.378 54.135 1.00 80.07 A C +ATOM 2342 N ASN A 852 -22.478 -20.686 51.691 1.00 85.59 A N +ATOM 2343 CA ASN A 852 -21.104 -20.874 51.253 1.00 91.30 A C +ATOM 2344 C ASN A 852 -21.057 -21.712 49.978 1.00 90.44 A C +ATOM 2345 O ASN A 852 -20.168 -21.527 49.151 1.00 87.24 A O +ATOM 2346 CB ASN A 852 -20.217 -21.446 52.361 1.00 93.42 A C +ATOM 2347 CG ASN A 852 -19.712 -20.381 53.311 1.00 99.65 A C +ATOM 2348 ND2 ASN A 852 -18.409 -20.358 53.537 1.00 99.40 A N +ATOM 2349 OD1 ASN A 852 -20.488 -19.587 53.838 1.00107.94 A O +ATOM 2350 N LYS A 853 -22.026 -22.624 49.831 1.00 90.58 A N +ATOM 2351 CA LYS A 853 -22.059 -23.524 48.690 1.00 95.66 A C +ATOM 2352 C LYS A 853 -22.781 -22.873 47.511 1.00 94.98 A C +ATOM 2353 O LYS A 853 -22.407 -23.109 46.365 1.00 97.96 A O +ATOM 2354 CB LYS A 853 -22.634 -24.892 49.070 1.00100.97 A C +ATOM 2355 CG LYS A 853 -21.609 -25.949 49.469 1.00106.62 A C +ATOM 2356 CD LYS A 853 -21.519 -26.212 50.963 1.00109.19 A C +ATOM 2357 CE LYS A 853 -20.911 -27.558 51.302 1.00108.43 A C +ATOM 2358 NZ LYS A 853 -20.765 -27.748 52.765 1.00112.28 A N1+ +ATOM 2359 N VAL A 854 -23.806 -22.057 47.791 1.00 90.58 A N +ATOM 2360 CA VAL A 854 -24.464 -21.288 46.744 1.00 88.11 A C +ATOM 2361 C VAL A 854 -23.451 -20.333 46.112 1.00 90.54 A C +ATOM 2362 O VAL A 854 -23.451 -20.150 44.897 1.00 92.82 A O +ATOM 2363 CB VAL A 854 -25.722 -20.548 47.248 1.00 85.99 A C +ATOM 2364 CG1 VAL A 854 -26.168 -19.456 46.287 1.00 82.57 A C +ATOM 2365 CG2 VAL A 854 -26.872 -21.507 47.519 1.00 85.21 A C +ATOM 2366 N PHE A 855 -22.576 -19.747 46.941 1.00 89.80 A N +ATOM 2367 CA PHE A 855 -21.634 -18.738 46.480 1.00 88.23 A C +ATOM 2368 C PHE A 855 -20.386 -19.371 45.867 1.00 92.00 A C +ATOM 2369 O PHE A 855 -19.568 -18.664 45.281 1.00 97.43 A O +ATOM 2370 CB PHE A 855 -21.282 -17.754 47.599 1.00 83.41 A C +ATOM 2371 CG PHE A 855 -22.229 -16.588 47.722 1.00 81.46 A C +ATOM 2372 CD1 PHE A 855 -22.166 -15.522 46.835 1.00 81.26 A C +ATOM 2373 CD2 PHE A 855 -23.192 -16.558 48.720 1.00 80.45 A C +ATOM 2374 CE1 PHE A 855 -23.044 -14.454 46.944 1.00 81.69 A C +ATOM 2375 CE2 PHE A 855 -24.068 -15.488 48.831 1.00 80.94 A C +ATOM 2376 CZ PHE A 855 -23.994 -14.439 47.943 1.00 81.56 A C +ATOM 2377 N SER A 856 -20.242 -20.696 46.004 1.00 95.29 A N +ATOM 2378 CA SER A 856 -19.071 -21.392 45.492 1.00 99.92 A C +ATOM 2379 C SER A 856 -19.395 -22.092 44.173 1.00102.54 A C +ATOM 2380 O SER A 856 -18.489 -22.486 43.442 1.00102.86 A O +ATOM 2381 CB SER A 856 -18.508 -22.355 46.508 1.00100.26 A C +ATOM 2382 OG SER A 856 -19.350 -23.490 46.651 1.00100.65 A O +ATOM 2383 N THR A 857 -20.694 -22.250 43.893 1.00102.65 A N +ATOM 2384 CA THR A 857 -21.164 -22.773 42.621 1.00104.22 A C +ATOM 2385 C THR A 857 -21.485 -21.594 41.703 1.00106.25 A C +ATOM 2386 O THR A 857 -22.468 -20.888 41.923 1.00105.04 A O +ATOM 2387 CB THR A 857 -22.372 -23.701 42.813 1.00104.28 A C +ATOM 2388 CG2 THR A 857 -22.129 -24.792 43.833 1.00102.57 A C +ATOM 2389 OG1 THR A 857 -23.499 -22.919 43.211 1.00107.87 A O +ATOM 2390 N PRO A 858 -20.665 -21.324 40.660 1.00104.86 A N +ATOM 2391 CA PRO A 858 -20.901 -20.178 39.785 1.00 98.56 A C +ATOM 2392 C PRO A 858 -21.990 -20.529 38.775 1.00 89.96 A C +ATOM 2393 O PRO A 858 -22.228 -21.701 38.484 1.00 83.10 A O +ATOM 2394 CB PRO A 858 -19.552 -19.923 39.093 1.00101.38 A C +ATOM 2395 CG PRO A 858 -18.663 -21.112 39.452 1.00106.67 A C +ATOM 2396 CD PRO A 858 -19.492 -22.105 40.244 1.00107.05 A C +ATOM 2397 N ILE A 859 -22.655 -19.493 38.260 1.00 81.66 A N +ATOM 2398 CA ILE A 859 -23.795 -19.683 37.382 1.00 76.95 A C +ATOM 2399 C ILE A 859 -23.291 -19.849 35.948 1.00 74.43 A C +ATOM 2400 O ILE A 859 -22.589 -18.983 35.427 1.00 75.02 A O +ATOM 2401 CB ILE A 859 -24.805 -18.528 37.548 1.00 75.58 A C +ATOM 2402 CG1 ILE A 859 -25.440 -18.535 38.942 1.00 76.72 A C +ATOM 2403 CG2 ILE A 859 -25.863 -18.554 36.457 1.00 72.65 A C +ATOM 2404 CD1 ILE A 859 -24.752 -17.637 39.938 1.00 77.15 A C +ATOM 2405 N PRO A 860 -23.619 -20.978 35.275 1.00 71.09 A N +ATOM 2406 CA PRO A 860 -23.130 -21.235 33.919 1.00 66.94 A C +ATOM 2407 C PRO A 860 -23.855 -20.382 32.882 1.00 64.79 A C +ATOM 2408 O PRO A 860 -25.041 -20.092 33.032 1.00 64.54 A O +ATOM 2409 CB PRO A 860 -23.416 -22.731 33.710 1.00 67.59 A C +ATOM 2410 CG PRO A 860 -24.588 -23.032 34.628 1.00 67.49 A C +ATOM 2411 CD PRO A 860 -24.466 -22.067 35.790 1.00 69.04 A C +ATOM 2412 N PHE A 861 -23.117 -19.976 31.841 1.00 62.76 A N +ATOM 2413 CA PHE A 861 -23.685 -19.168 30.775 1.00 63.02 A C +ATOM 2414 C PHE A 861 -24.510 -20.043 29.836 1.00 63.43 A C +ATOM 2415 O PHE A 861 -24.109 -21.151 29.491 1.00 64.59 A O +ATOM 2416 CB PHE A 861 -22.611 -18.395 30.003 1.00 61.18 A C +ATOM 2417 CG PHE A 861 -23.153 -17.614 28.830 1.00 61.83 A C +ATOM 2418 CD1 PHE A 861 -24.034 -16.558 29.027 1.00 62.24 A C +ATOM 2419 CD2 PHE A 861 -22.804 -17.944 27.528 1.00 60.31 A C +ATOM 2420 CE1 PHE A 861 -24.546 -15.847 27.951 1.00 62.47 A C +ATOM 2421 CE2 PHE A 861 -23.315 -17.231 26.452 1.00 59.73 A C +ATOM 2422 CZ PHE A 861 -24.185 -16.183 26.665 1.00 60.40 A C +ATOM 2423 N SER A 862 -25.673 -19.515 29.446 1.00 63.26 A N +ATOM 2424 CA SER A 862 -26.530 -20.083 28.420 1.00 65.10 A C +ATOM 2425 C SER A 862 -27.346 -18.940 27.832 1.00 66.49 A C +ATOM 2426 O SER A 862 -27.501 -17.908 28.481 1.00 69.43 A O +ATOM 2427 CB SER A 862 -27.423 -21.166 28.980 1.00 65.90 A C +ATOM 2428 OG SER A 862 -28.451 -20.612 29.790 1.00 69.28 A O +ATOM 2429 N TYR A 863 -27.851 -19.116 26.607 1.00 65.73 A N +ATOM 2430 CA TYR A 863 -28.588 -18.036 25.970 1.00 64.60 A C +ATOM 2431 C TYR A 863 -29.549 -18.573 24.917 1.00 67.10 A C +ATOM 2432 O TYR A 863 -29.432 -19.713 24.475 1.00 69.04 A O +ATOM 2433 CB TYR A 863 -27.631 -16.996 25.378 1.00 63.87 A C +ATOM 2434 CG TYR A 863 -26.876 -17.420 24.143 1.00 62.77 A C +ATOM 2435 CD1 TYR A 863 -25.820 -18.317 24.218 1.00 61.73 A C +ATOM 2436 CD2 TYR A 863 -27.200 -16.904 22.898 1.00 61.56 A C +ATOM 2437 CE1 TYR A 863 -25.112 -18.697 23.089 1.00 61.95 A C +ATOM 2438 CE2 TYR A 863 -26.503 -17.273 21.758 1.00 63.00 A C +ATOM 2439 CZ TYR A 863 -25.455 -18.172 21.855 1.00 63.81 A C +ATOM 2440 OH TYR A 863 -24.762 -18.542 20.739 1.00 65.87 A O +ATOM 2441 N SER A 864 -30.507 -17.720 24.541 1.00 73.65 A N +ATOM 2442 CA SER A 864 -31.406 -17.971 23.426 1.00 77.49 A C +ATOM 2443 C SER A 864 -31.377 -16.770 22.474 1.00 79.58 A C +ATOM 2444 O SER A 864 -30.850 -15.709 22.816 1.00 79.46 A O +ATOM 2445 CB SER A 864 -32.805 -18.258 23.902 1.00 76.79 A C +ATOM 2446 OG SER A 864 -33.359 -17.122 24.546 1.00 84.94 A O +ATOM 2447 OXT SER A 864 -31.877 -16.837 21.350 1.00 82.93 A O1- +TER +END diff --git a/test/sascalculator/data/debye_test_files/SASDPP4.pdb b/test/sascalculator/data/debye_test_files/SASDPP4.pdb new file mode 100644 index 0000000000..c82926da83 --- /dev/null +++ b/test/sascalculator/data/debye_test_files/SASDPP4.pdb @@ -0,0 +1,2429 @@ +HEADER HYDROLASE (PHOSPHORIC DIESTER) 10-JUN-88 7RSA +TITLE STRUCTURE OF PHOSPHATE-FREE RIBONUCLEASE A REFINED AT 1.26 ANGSTROMS +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: RIBONUCLEASE A; +COMPND 3 CHAIN: A; +COMPND 4 EC: 3.1.27.5 +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; +SOURCE 3 ORGANISM_COMMON: CATTLE; +SOURCE 4 ORGANISM_TAXID: 9913; +SOURCE 5 CELL_LINE: S2; +SOURCE 6 ORGAN: PANCREAS +KEYWDS HYDROLASE (PHOSPHORIC DIESTER) +EXPDTA X-RAY DIFFRACTION +AUTHOR A.WLODAWER,G.L.GILLILAND +REVDAT 6 13-JUL-11 7RSA 1 VERSN +REVDAT 5 24-FEB-09 7RSA 1 VERSN +REVDAT 4 01-APR-03 7RSA 1 JRNL +REVDAT 3 15-JAN-93 7RSA 2 CONECT +REVDAT 2 15-OCT-89 7RSA 1 COMPND +REVDAT 1 09-OCT-88 7RSA 0 +JRNL AUTH A.WLODAWER,L.A.SVENSSON,L.SJOLIN,G.L.GILLILAND +JRNL TITL STRUCTURE OF PHOSPHATE-FREE RIBONUCLEASE A REFINED AT 1.26 +JRNL TITL 2 A. +JRNL REF BIOCHEMISTRY V. 27 2705 1988 +JRNL REFN ISSN 0006-2960 +JRNL PMID 3401445 +JRNL DOI 10.1021/BI00408A010 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH L.A.SVENSSON,L.SJOLIN,G.L.GILLILAND,B.C.FINZEL,A.WLODAWER +REMARK 1 TITL MULTIPLE CONFORMATIONS OF AMINO ACID RESIDUES IN +REMARK 1 TITL 2 RIBONUCLEASE A +REMARK 1 REF PROTEINS V. 1 370 1986 +REMARK 1 REFN ISSN 0887-3585 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH A.WLODAWER,N.BORKAKOTI,D.S.MOSS,B.HOWLIN +REMARK 1 TITL COMPARISON OF TWO INDEPENDENTLY REFINED MODELS OF +REMARK 1 TITL 2 RIBONUCLEASE A +REMARK 1 REF ACTA CRYSTALLOGR.,SECT.B V. 42 379 1986 +REMARK 1 REFN ISSN 0108-7681 +REMARK 1 REFERENCE 3 +REMARK 1 AUTH A.WLODAWER,R.BOTT,L.SJOLIN +REMARK 1 TITL THE REFINED CRYSTAL STRUCTURE OF RIBONUCLEASE A AT 2.0 +REMARK 1 TITL 2 ANGSTROMS RESOLUTION +REMARK 1 REF J.BIOL.CHEM. V..257 1325 1982 +REMARK 1 REFN ISSN 0021-9258 +REMARK 2 +REMARK 2 RESOLUTION. 1.26 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : PROLSQ +REMARK 3 AUTHORS : KONNERT,HENDRICKSON +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.26 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : NULL +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING + TEST SET) : 0.150 +REMARK 3 R VALUE (WORKING SET) : NULL +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 +REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. +REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL +REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE (NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL +REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 951 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 5 +REMARK 3 SOLVENT ATOMS : 188 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA +REMARK 3 BOND LENGTH (A) : 0.024 ; NULL +REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL +REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL +REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL +REMARK 3 +REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL +REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL +REMARK 3 +REMARK 3 NON-BONDED CONTACT RESTRAINTS. +REMARK 3 SINGLE TORSION (A) : NULL ; NULL +REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL +REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL +REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL +REMARK 3 +REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. +REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL +REMARK 3 PLANAR (DEGREES) : NULL ; NULL +REMARK 3 STAGGERED (DEGREES) : NULL ; NULL +REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: +REMARK 3 SOME WATER MOLECULES ARE CLOSER THAN 2.8 ANGSTROMS FROM +REMARK 3 OTHER WATER MOLECULES. THEY MAY REPRESENT ALTERNATELY +REMARK 3 OCCUPIED SITES OR SEPARATE NETWORKS. SEE THE PAPER CITED +REMARK 3 ON THE *JRNL* RECORDS ABOVE FOR MORE DETAILS. +REMARK 3 SOME ATOMS IN RESIDUES 7 AND 31 HAVE AN OCCUPANCY LESS THAN +REMARK 3 1.0. THESE ATOMS WERE POORLY DEFINED IN THE ELECTRON +REMARK 3 DENSITY AND THEIR OCCUPANCY WAS LOWERED. +REMARK 4 +REMARK 4 7RSA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : NULL +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : NULL +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL +REMARK 200 RESOLUTION RANGE HIGH (A) : NULL +REMARK 200 RESOLUTION RANGE LOW (A) : NULL +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +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) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 43.25 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.17 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,Y+1/2,-Z +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 19.20000 +REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 +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 IN SAME ASYMMETRIC UNIT +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE +REMARK 500 HZ1 LYS A 98 HG1 THR A 100 1.28 +REMARK 500 +REMARK 500 REMARK: NULL +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 HA LYS A 1 HH TYR A 92 2655 1.56 +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 SER A 23 CB SER A 23 OG -0.079 +REMARK 500 GLU A 86 CD GLU A 86 OE1 -0.094 +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 LYS A 1 CA - CB - CG ANGL. DEV. = 17.0 DEGREES +REMARK 500 GLU A 9 OE1 - CD - OE2 ANGL. DEV. = 10.2 DEGREES +REMARK 500 ASP A 14 CB - CG - OD2 ANGL. DEV. = -6.7 DEGREES +REMARK 500 ARG A 39 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES +REMARK 500 ASP A 83 CB - CG - OD1 ANGL. DEV. = 8.3 DEGREES +REMARK 500 ASP A 83 CB - CG - OD2 ANGL. DEV. = -8.3 DEGREES +REMARK 500 ARG A 85 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES +REMARK 500 GLU A 86 OE1 - CD - OE2 ANGL. DEV. = 8.8 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 GLN A 60 -140.83 -105.38 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 700 +REMARK 700 SHEET +REMARK 700 THIS STRUCTURE CONTAINS TWO SHEETS. SHEET S1 COMPRISES +REMARK 700 THREE STRANDS. IN THE SECOND STRAND OF SHEET S1, RESIDUES +REMARK 700 88 AND 89 *BULGE OUT*. IN ORDER TO REPRESENT THIS BREAK +REMARK 700 IN STRAND 2, TWO SHEETS (S1A AND S1B) ARE DEFINED BELOW. +REMARK 700 STRANDS 1 AND 3 OF *SHEETS* S1A AND S1B ARE, THEREFORE, +REMARK 700 IDENTICAL AND STRAND 2 DIFFERS. SHEET S2 COMPRISES FOUR +REMARK 700 STRANDS. RESIDUE 120 DOES NOT PROPERLY BELONG IN STRAND +REMARK 700 4 OF SHEET S2. IN ORDER TO REPRESENT THIS BREAK IN STRAND +REMARK 700 4, TWO SHEETS (S2A AND S2B) ARE DEFINED BELOW. STRANDS +REMARK 700 1,2,3 OF *SHEETS* S2A AND S2B ARE, THEREFORE, IDENTICAL +REMARK 700 AND STRAND 4 DIFFERS. +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: ACT +REMARK 800 EVIDENCE_CODE: AUTHOR +REMARK 800 SITE_DESCRIPTION: ACTIVE SITE OF THE ENZYME +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TBU A 125 +DBREF 7RSA A 1 124 UNP P00656 RNP_BOVIN 27 150 +SEQRES 1 A 124 LYS GLU THR ALA ALA ALA LYS PHE GLU ARG GLN HIS MET +SEQRES 2 A 124 ASP SER SER THR SER ALA ALA SER SER SER ASN TYR CYS +SEQRES 3 A 124 ASN GLN MET MET LYS SER ARG ASN LEU THR LYS ASP ARG +SEQRES 4 A 124 CYS LYS PRO VAL ASN THR PHE VAL HIS GLU SER LEU ALA +SEQRES 5 A 124 ASP VAL GLN ALA VAL CYS SER GLN LYS ASN VAL ALA CYS +SEQRES 6 A 124 LYS ASN GLY GLN THR ASN CYS TYR GLN SER TYR SER THR +SEQRES 7 A 124 MET SER ILE THR ASP CYS ARG GLU THR GLY SER SER LYS +SEQRES 8 A 124 TYR PRO ASN CYS ALA TYR LYS THR THR GLN ALA ASN LYS +SEQRES 9 A 124 HIS ILE ILE VAL ALA CYS GLU GLY ASN PRO TYR VAL PRO +SEQRES 10 A 124 VAL HIS PHE ASP ALA SER VAL +HET TBU A 125 15 +HETNAM TBU TERTIARY-BUTYL ALCOHOL +HETSYN TBU 2-METHYL-2-PROPANOL +FORMUL 2 TBU C4 H10 O +FORMUL 3 DOD *188(D2 O) +HELIX 1 H1 THR A 3 MET A 13 1 11 +HELIX 2 H2 ASN A 24 ASN A 34 1RESIDUE 34 IN 3/10 CONFIG 11 +HELIX 3 H3 SER A 50 GLN A 60 1RESIDUES 56-60 IN 3/10 CONFIG 11 +SHEET 1 S1A 3 LYS A 41 HIS A 48 0 +SHEET 2 S1A 3 MET A 79 THR A 87 -1 N GLU A 86 O PRO A 42 +SHEET 3 S1A 3 ASN A 94 LYS A 104 -1 O LYS A 104 N MET A 79 +SHEET 1 S1B 3 LYS A 41 HIS A 48 0 +SHEET 2 S1B 3 SER A 90 LYS A 91 -1 +SHEET 3 S1B 3 ASN A 94 LYS A 104 -1 O ASN A 94 N LYS A 91 +SHEET 1 S2A 4 LYS A 61 ALA A 64 0 +SHEET 2 S2A 4 ASN A 71 SER A 75 -1 O CYS A 72 N VAL A 63 +SHEET 3 S2A 4 HIS A 105 ASN A 113 -1 O VAL A 108 N TYR A 73 +SHEET 4 S2A 4 PRO A 114 HIS A 119 -1 O VAL A 116 N GLU A 111 +SHEET 1 S2B 4 LYS A 61 ALA A 64 0 +SHEET 2 S2B 4 ASN A 71 SER A 75 -1 O CYS A 72 N VAL A 63 +SHEET 3 S2B 4 HIS A 105 ASN A 113 -1 O VAL A 108 N TYR A 73 +SHEET 4 S2B 4 ASP A 121 VAL A 124 -1 N VAL A 124 O HIS A 105 +SSBOND 1 CYS A 26 CYS A 84 1555 1555 2.00 +SSBOND 2 CYS A 40 CYS A 95 1555 1555 2.01 +SSBOND 3 CYS A 58 CYS A 110 1555 1555 1.98 +SSBOND 4 CYS A 65 CYS A 72 1555 1555 1.97 +CISPEP 1 TYR A 92 PRO A 93 0 3.13 +CISPEP 2 ASN A 113 PRO A 114 0 0.70 +SITE 1 ACT 9 HIS A 12 LYS A 41 VAL A 43 ASN A 44 +SITE 2 ACT 9 THR A 45 HIS A 119 PHE A 120 ASP A 121 +SITE 3 ACT 9 SER A 123 +SITE 1 AC1 3 SER A 22 GLN A 101 DOD A 336 +CRYST1 30.180 38.400 53.320 90.00 105.85 90.00 P 1 21 1 2 +ORIGX1 1.000000 0.000000 0.283914 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.039523 0.00000 +SCALE1 0.033135 0.000000 0.009407 0.00000 +SCALE2 0.000000 0.026042 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.019496 0.00000 +ATOM 1 N LYS A 1 17.208 26.496 -2.120 1.00 23.56 N +ATOM 2 CA LYS A 1 17.586 25.166 -1.492 1.00 21.72 C +ATOM 3 C LYS A 1 18.376 25.526 -0.224 1.00 17.32 C +ATOM 4 O LYS A 1 18.800 26.649 -0.055 1.00 16.89 O +ATOM 5 CB LYS A 1 18.268 24.389 -2.543 1.00 27.53 C +ATOM 6 CG LYS A 1 19.133 23.202 -2.442 1.00 33.17 C +ATOM 7 CD LYS A 1 19.271 22.450 -3.786 1.00 37.31 C +ATOM 8 CE LYS A 1 19.911 21.079 -3.701 1.00 39.40 C +ATOM 9 NZ LYS A 1 19.031 19.957 -3.304 1.00 40.47 N +ATOM 10 H1 LYS A 1 18.037 27.035 -2.362 1.00 23.61 H +ATOM 11 H2 LYS A 1 16.678 26.324 -3.015 1.00 24.45 H +ATOM 12 H3 LYS A 1 16.566 26.969 -1.475 1.00 23.74 H +ATOM 13 HA LYS A 1 16.632 24.726 -1.163 1.00 22.07 H +ATOM 14 HB2 LYS A 1 17.381 24.106 -3.225 1.00 27.68 H +ATOM 15 HB3 LYS A 1 18.823 25.120 -3.218 1.00 27.60 H +ATOM 16 HG2 LYS A 1 20.175 23.493 -2.189 1.00 33.14 H +ATOM 17 HG3 LYS A 1 18.838 22.476 -1.674 1.00 33.35 H +ATOM 18 HD2 LYS A 1 18.271 22.340 -4.228 1.00 37.26 H +ATOM 19 HD3 LYS A 1 19.865 23.075 -4.452 1.00 37.19 H +ATOM 20 HE2 LYS A 1 20.288 20.808 -4.703 1.00 39.57 H +ATOM 21 HE3 LYS A 1 20.758 21.090 -3.016 1.00 39.56 H +ATOM 22 HZ1 LYS A 1 18.126 20.018 -3.775 1.00 40.35 H +ATOM 23 HZ2 LYS A 1 19.441 19.047 -3.560 1.00 40.38 H +ATOM 24 HZ3 LYS A 1 18.934 19.941 -2.288 1.00 40.30 H +ATOM 25 N GLU A 2 18.478 24.531 0.619 1.00 13.96 N +ATOM 26 CA GLU A 2 19.240 24.741 1.886 1.00 12.35 C +ATOM 27 C GLU A 2 20.671 25.200 1.614 1.00 11.37 C +ATOM 28 O GLU A 2 21.343 24.641 0.763 1.00 12.34 O +ATOM 29 CB GLU A 2 19.271 23.414 2.580 1.00 12.64 C +ATOM 30 CG GLU A 2 19.819 23.454 4.018 1.00 11.88 C +ATOM 31 CD GLU A 2 19.847 22.078 4.598 1.00 12.29 C +ATOM 32 OE1 GLU A 2 20.055 21.073 3.945 1.00 13.27 O +ATOM 33 OE2 GLU A 2 19.644 21.974 5.883 1.00 12.32 O +ATOM 34 H GLU A 2 18.123 23.615 0.464 1.00 15.24 H +ATOM 35 HA GLU A 2 18.734 25.465 2.477 1.00 12.57 H +ATOM 36 HB2 GLU A 2 18.284 22.979 2.587 1.00 12.41 H +ATOM 37 HB3 GLU A 2 19.916 22.721 2.010 1.00 12.27 H +ATOM 38 HG2 GLU A 2 20.796 23.870 4.022 1.00 11.55 H +ATOM 39 HG3 GLU A 2 19.205 24.070 4.656 1.00 11.82 H +ATOM 40 N THR A 3 21.061 26.200 2.373 1.00 11.69 N +ATOM 41 CA THR A 3 22.444 26.745 2.238 1.00 12.47 C +ATOM 42 C THR A 3 23.424 25.749 2.981 1.00 11.52 C +ATOM 43 O THR A 3 23.051 24.967 3.783 1.00 11.28 O +ATOM 44 CB THR A 3 22.587 28.143 2.780 1.00 13.91 C +ATOM 45 OG1 THR A 3 22.446 28.038 4.208 1.00 14.71 O +ATOM 46 CG2 THR A 3 21.610 29.180 2.206 1.00 14.39 C +ATOM 47 H THR A 3 20.495 26.630 3.071 1.00 12.05 H +ATOM 48 HA THR A 3 22.702 26.713 1.211 1.00 12.74 H +ATOM 49 HB THR A 3 23.628 28.490 2.573 1.00 13.83 H +ATOM 50 HG1 THR A 3 21.529 28.047 4.521 1.00 14.34 H +ATOM 51 HG21 THR A 3 20.630 28.706 2.061 1.00 14.04 H +ATOM 52 HG22 THR A 3 21.526 30.049 2.809 1.00 13.72 H +ATOM 53 HG23 THR A 3 21.939 29.463 1.176 1.00 14.47 H +ATOM 54 N ALA A 4 24.671 25.898 2.559 1.00 11.64 N +ATOM 55 CA ALA A 4 25.727 25.053 3.145 1.00 11.31 C +ATOM 56 C ALA A 4 25.832 25.387 4.647 1.00 10.85 C +ATOM 57 O ALA A 4 26.026 24.455 5.430 1.00 10.82 O +ATOM 58 CB ALA A 4 27.039 25.210 2.351 1.00 12.77 C +ATOM 59 H ALA A 4 24.965 26.578 1.887 1.00 12.74 H +ATOM 60 HA ALA A 4 25.442 24.023 3.051 1.00 11.15 H +ATOM 61 HB1 ALA A 4 26.861 24.954 1.308 1.00 12.50 H +ATOM 62 HB2 ALA A 4 27.393 26.213 2.402 1.00 12.03 H +ATOM 63 HB3 ALA A 4 27.783 24.507 2.696 1.00 12.31 H +ATOM 64 N ALA A 5 25.675 26.612 5.036 1.00 10.36 N +ATOM 65 CA ALA A 5 25.745 27.011 6.425 1.00 10.22 C +ATOM 66 C ALA A 5 24.640 26.340 7.232 1.00 10.43 C +ATOM 67 O ALA A 5 24.857 25.861 8.359 1.00 10.21 O +ATOM 68 CB ALA A 5 25.718 28.509 6.655 1.00 10.84 C +ATOM 69 H ALA A 5 25.505 27.351 4.355 1.00 11.37 H +ATOM 70 HA ALA A 5 26.698 26.652 6.807 1.00 10.34 H +ATOM 71 HB1 ALA A 5 26.501 29.006 6.104 1.00 10.89 H +ATOM 72 HB2 ALA A 5 24.764 28.938 6.402 1.00 10.74 H +ATOM 73 HB3 ALA A 5 25.861 28.738 7.715 1.00 11.08 H +ATOM 74 N ALA A 6 23.430 26.351 6.646 1.00 9.74 N +ATOM 75 CA ALA A 6 22.267 25.744 7.297 1.00 9.66 C +ATOM 76 C ALA A 6 22.430 24.247 7.390 1.00 8.34 C +ATOM 77 O ALA A 6 22.041 23.630 8.398 1.00 9.15 O +ATOM 78 CB ALA A 6 20.999 26.091 6.497 1.00 10.47 C +ATOM 79 H ALA A 6 23.295 26.743 5.746 1.00 10.48 H +ATOM 80 HA ALA A 6 22.132 26.165 8.272 1.00 9.48 H +ATOM 81 HB1 ALA A 6 21.196 25.930 5.443 1.00 9.89 H +ATOM 82 HB2 ALA A 6 20.196 25.455 6.811 1.00 10.10 H +ATOM 83 HB3 ALA A 6 20.757 27.124 6.665 1.00 10.15 H +ATOM 84 N LYS A 7 22.949 23.617 6.365 1.00 8.11 N +ATOM 85 CA LYS A 7 23.192 22.195 6.327 1.00 8.55 C +ATOM 86 C LYS A 7 24.177 21.845 7.463 1.00 8.43 C +ATOM 87 O LYS A 7 24.027 20.845 8.162 1.00 8.42 O +ATOM 88 CB LYS A 7 23.679 21.746 4.982 1.00 11.63 C +ATOM 89 CG LYS A 7 23.978 20.234 4.899 1.00 15.78 C +ATOM 90 CD LYS A 7 24.475 19.912 3.518 1.00 20.82 C +ATOM 91 CE LYS A 7 25.099 18.518 3.446 0.75 24.29 C +ATOM 92 NZ LYS A 7 25.594 18.329 2.055 0.67 26.23 N +ATOM 93 H LYS A 7 23.264 24.144 5.554 1.00 8.76 H +ATOM 94 HA LYS A 7 22.274 21.667 6.519 1.00 8.28 H +ATOM 95 HB2 LYS A 7 22.920 21.966 4.220 1.00 11.46 H +ATOM 96 HB3 LYS A 7 24.580 22.301 4.729 1.00 11.40 H +ATOM 97 HG2 LYS A 7 24.717 19.926 5.648 1.00 15.74 H +ATOM 98 HG3 LYS A 7 23.077 19.660 5.099 1.00 15.77 H +ATOM 99 HD2 LYS A 7 23.643 19.950 2.810 1.00 20.42 H +ATOM 100 HD3 LYS A 7 25.231 20.636 3.183 1.00 20.40 H +ATOM 101 HE2 LYS A 7 25.944 18.437 4.115 0.75 24.07 H +ATOM 102 HE3 LYS A 7 24.364 17.750 3.634 0.75 23.99 H +ATOM 103 HZ1 LYS A 7 24.859 18.444 1.353 0.67 26.05 H +ATOM 104 HZ2 LYS A 7 26.319 19.015 1.850 0.67 26.00 H +ATOM 105 HZ3 LYS A 7 25.949 17.368 1.962 0.67 26.19 H +ATOM 106 N PHE A 8 25.168 22.680 7.647 1.00 8.12 N +ATOM 107 CA PHE A 8 26.159 22.410 8.754 1.00 7.81 C +ATOM 108 C PHE A 8 25.464 22.381 10.086 1.00 7.47 C +ATOM 109 O PHE A 8 25.714 21.527 10.967 1.00 8.29 O +ATOM 110 CB PHE A 8 27.312 23.420 8.668 1.00 8.16 C +ATOM 111 CG PHE A 8 28.302 23.279 9.803 1.00 8.09 C +ATOM 112 CD1 PHE A 8 29.447 22.502 9.644 1.00 8.66 C +ATOM 113 CD2 PHE A 8 28.070 23.866 11.044 1.00 8.80 C +ATOM 114 CE1 PHE A 8 30.352 22.303 10.680 1.00 8.94 C +ATOM 115 CE2 PHE A 8 28.932 23.669 12.111 1.00 9.34 C +ATOM 116 CZ PHE A 8 30.054 22.863 11.907 1.00 9.32 C +ATOM 117 H PHE A 8 25.307 23.497 7.105 1.00 8.50 H +ATOM 118 HA PHE A 8 26.637 21.499 8.515 1.00 7.34 H +ATOM 119 HB2 PHE A 8 27.799 23.236 7.711 1.00 7.55 H +ATOM 120 HB3 PHE A 8 26.892 24.393 8.639 1.00 7.82 H +ATOM 121 HD1 PHE A 8 29.607 22.049 8.716 1.00 8.64 H +ATOM 122 HD2 PHE A 8 27.167 24.445 11.160 1.00 8.92 H +ATOM 123 HE1 PHE A 8 31.193 21.702 10.532 1.00 8.69 H +ATOM 124 HE2 PHE A 8 28.767 24.090 13.024 1.00 8.95 H +ATOM 125 HZ PHE A 8 30.755 22.740 12.698 1.00 9.31 H +ATOM 126 N GLU A 9 24.602 23.358 10.360 1.00 7.10 N +ATOM 127 CA GLU A 9 23.875 23.417 11.595 1.00 7.85 C +ATOM 128 C GLU A 9 23.035 22.159 11.803 1.00 8.11 C +ATOM 129 O GLU A 9 22.986 21.565 12.880 1.00 8.42 O +ATOM 130 CB GLU A 9 22.980 24.601 11.795 1.00 10.56 C +ATOM 131 CG GLU A 9 23.673 25.913 11.790 1.00 14.00 C +ATOM 132 CD GLU A 9 22.824 27.157 12.014 1.00 17.53 C +ATOM 133 OE1 GLU A 9 23.294 28.213 11.509 1.00 19.71 O +ATOM 134 OE2 GLU A 9 21.777 26.903 12.766 1.00 18.71 O +ATOM 135 H GLU A 9 24.408 24.058 9.656 1.00 7.90 H +ATOM 136 HA GLU A 9 24.628 23.431 12.395 1.00 8.54 H +ATOM 137 HB2 GLU A 9 22.172 24.578 11.080 1.00 10.41 H +ATOM 138 HB3 GLU A 9 22.484 24.482 12.795 1.00 10.11 H +ATOM 139 HG2 GLU A 9 24.399 25.923 12.611 1.00 13.84 H +ATOM 140 HG3 GLU A 9 24.248 26.132 10.899 1.00 14.06 H +ATOM 141 N ARG A 10 22.299 21.779 10.733 1.00 7.12 N +ATOM 142 CA ARG A 10 21.453 20.602 10.796 1.00 7.81 C +ATOM 143 C ARG A 10 22.214 19.305 11.033 1.00 7.06 C +ATOM 144 O ARG A 10 21.791 18.446 11.789 1.00 7.60 O +ATOM 145 CB ARG A 10 20.582 20.491 9.498 1.00 7.68 C +ATOM 146 CG ARG A 10 19.641 19.279 9.461 1.00 8.35 C +ATOM 147 CD ARG A 10 18.701 19.356 8.280 1.00 9.90 C +ATOM 148 NE ARG A 10 19.389 19.406 7.002 1.00 11.02 N +ATOM 149 CZ ARG A 10 19.810 18.395 6.314 1.00 13.78 C +ATOM 150 NH1 ARG A 10 19.731 17.119 6.766 1.00 15.63 N +ATOM 151 NH2 ARG A 10 20.426 18.535 5.177 1.00 15.05 N +ATOM 152 H ARG A 10 22.347 22.283 9.875 1.00 7.67 H +ATOM 153 HA ARG A 10 20.744 20.715 11.599 1.00 7.59 H +ATOM 154 HB2 ARG A 10 20.072 21.412 9.408 1.00 7.69 H +ATOM 155 HB3 ARG A 10 21.291 20.452 8.675 1.00 6.90 H +ATOM 156 HG2 ARG A 10 20.165 18.392 9.422 1.00 7.99 H +ATOM 157 HG3 ARG A 10 19.049 19.250 10.341 1.00 7.95 H +ATOM 158 HD2 ARG A 10 17.956 18.625 8.309 1.00 9.40 H +ATOM 159 HD3 ARG A 10 18.188 20.298 8.386 1.00 9.49 H +ATOM 160 HE ARG A 10 19.515 20.324 6.621 1.00 12.25 H +ATOM 161 HH11 ARG A 10 19.267 16.886 7.643 1.00 14.60 H +ATOM 162 HH12 ARG A 10 20.079 16.345 6.208 1.00 15.96 H +ATOM 163 HH21 ARG A 10 20.776 17.727 4.649 1.00 15.94 H +ATOM 164 HH22 ARG A 10 20.585 19.422 4.733 1.00 14.77 H +ATOM 165 N GLN A 11 23.300 19.140 10.351 1.00 7.89 N +ATOM 166 CA GLN A 11 24.054 17.905 10.457 1.00 7.79 C +ATOM 167 C GLN A 11 24.923 17.820 11.712 1.00 8.26 C +ATOM 168 O GLN A 11 25.160 16.714 12.157 1.00 9.02 O +ATOM 169 CB AGLN A 11 24.970 17.700 9.254 0.66 9.73 C +ATOM 170 CB BGLN A 11 24.903 17.781 9.198 0.33 10.17 C +ATOM 171 CG AGLN A 11 24.342 17.651 7.912 0.66 13.09 C +ATOM 172 CG BGLN A 11 25.344 16.363 8.921 0.33 12.73 C +ATOM 173 CD AGLN A 11 25.335 17.148 6.845 0.66 15.62 C +ATOM 174 CD BGLN A 11 25.732 16.315 7.435 0.33 14.83 C +ATOM 175 OE1AGLN A 11 26.486 17.453 6.879 0.66 17.24 O +ATOM 176 OE1BGLN A 11 26.851 16.559 7.092 0.33 15.41 O +ATOM 177 NE2AGLN A 11 24.756 16.369 5.950 0.66 17.88 N +ATOM 178 NE2BGLN A 11 24.701 16.045 6.644 0.33 16.22 N +ATOM 179 H GLN A 11 23.650 19.838 9.697 1.00 7.87 H +ATOM 180 HA GLN A 11 23.388 17.063 10.436 1.00 8.51 H +ATOM 181 HB2AGLN A 11 25.714 18.516 9.289 0.66 9.50 H +ATOM 182 HB2BGLN A 11 24.288 18.179 8.375 0.33 10.28 H +ATOM 183 HB3AGLN A 11 25.538 16.763 9.436 0.66 9.47 H +ATOM 184 HB3BGLN A 11 25.778 18.436 9.292 0.33 10.07 H +ATOM 185 HG2AGLN A 11 23.448 17.085 7.829 0.66 13.01 H +ATOM 186 HG2BGLN A 11 26.167 16.012 9.508 0.33 12.72 H +ATOM 187 HG3AGLN A 11 24.085 18.611 7.488 0.66 12.99 H +ATOM 188 HG3BGLN A 11 24.524 15.667 9.014 0.33 12.65 H +ATOM 189 HE21AGLN A 11 25.311 15.943 5.224 0.66 17.25 H +ATOM 190 HE21BGLN A 11 23.771 15.878 6.993 0.33 15.65 H +ATOM 191 HE22AGLN A 11 23.784 16.117 5.962 0.66 16.91 H +ATOM 192 HE22BGLN A 11 24.828 16.028 5.648 0.33 15.82 H +ATOM 193 N HIS A 12 25.409 18.956 12.227 1.00 7.46 N +ATOM 194 CA HIS A 12 26.447 18.922 13.244 1.00 8.30 C +ATOM 195 C HIS A 12 26.154 19.594 14.545 1.00 9.12 C +ATOM 196 O HIS A 12 26.957 19.353 15.478 1.00 11.15 O +ATOM 197 CB HIS A 12 27.780 19.415 12.673 1.00 8.14 C +ATOM 198 CG HIS A 12 28.264 18.701 11.439 1.00 7.84 C +ATOM 199 ND1 HIS A 12 28.652 17.372 11.529 1.00 8.55 N +ATOM 200 CD2 HIS A 12 28.363 19.107 10.149 1.00 9.41 C +ATOM 201 CE1 HIS A 12 28.956 17.017 10.277 1.00 9.03 C +ATOM 202 NE2 HIS A 12 28.813 18.031 9.434 1.00 9.11 N +ATOM 203 H HIS A 12 25.247 19.824 11.750 1.00 8.05 H +ATOM 204 HA HIS A 12 26.660 17.858 13.458 1.00 8.28 H +ATOM 205 HB2 HIS A 12 27.726 20.493 12.492 1.00 8.22 H +ATOM 206 HB3 HIS A 12 28.539 19.248 13.448 1.00 8.28 H +ATOM 207 HD1 HIS A 12 28.688 16.753 12.335 1.00 8.89 H +ATOM 208 HD2 HIS A 12 28.144 20.048 9.706 1.00 8.97 H +ATOM 209 HE1 HIS A 12 29.325 16.048 10.018 1.00 8.87 H +ATOM 210 HE2 HIS A 12 29.014 18.013 8.407 1.00 9.34 H +ATOM 211 N MET A 13 25.198 20.471 14.647 1.00 8.33 N +ATOM 212 CA MET A 13 25.040 21.192 15.911 1.00 8.15 C +ATOM 213 C MET A 13 24.002 20.607 16.833 1.00 8.39 C +ATOM 214 O MET A 13 22.889 20.356 16.395 1.00 9.50 O +ATOM 215 CB MET A 13 24.702 22.681 15.611 1.00 8.24 C +ATOM 216 CG MET A 13 25.801 23.508 14.991 1.00 10.01 C +ATOM 217 SD MET A 13 27.322 23.593 15.972 1.00 11.53 S +ATOM 218 CE MET A 13 26.645 24.213 17.547 1.00 11.55 C +ATOM 219 H MET A 13 24.618 20.689 13.861 1.00 8.57 H +ATOM 220 HA MET A 13 25.987 21.251 16.411 1.00 7.91 H +ATOM 221 HB2 MET A 13 23.865 22.683 14.895 1.00 8.05 H +ATOM 222 HB3 MET A 13 24.281 23.143 16.485 1.00 8.26 H +ATOM 223 HG2 MET A 13 26.227 23.119 14.056 1.00 9.93 H +ATOM 224 HG3 MET A 13 25.492 24.538 14.855 1.00 9.71 H +ATOM 225 HE1 MET A 13 25.735 24.736 17.345 1.00 10.78 H +ATOM 226 HE2 MET A 13 26.488 23.350 18.150 1.00 11.31 H +ATOM 227 HE3 MET A 13 27.412 24.883 17.908 1.00 11.43 H +ATOM 228 N ASP A 14 24.329 20.459 18.115 1.00 8.07 N +ATOM 229 CA ASP A 14 23.344 20.093 19.090 1.00 9.03 C +ATOM 230 C ASP A 14 23.661 20.886 20.395 1.00 9.01 C +ATOM 231 O ASP A 14 24.159 20.357 21.349 1.00 10.31 O +ATOM 232 CB ASP A 14 23.181 18.611 19.347 1.00 9.96 C +ATOM 233 CG ASP A 14 22.012 18.416 20.335 1.00 11.19 C +ATOM 234 OD1 ASP A 14 21.225 19.303 20.581 1.00 11.23 O +ATOM 235 OD2 ASP A 14 22.005 17.225 20.835 1.00 12.91 O +ATOM 236 H ASP A 14 25.237 20.753 18.438 1.00 8.28 H +ATOM 237 HA ASP A 14 22.371 20.433 18.789 1.00 8.70 H +ATOM 238 HB2 ASP A 14 22.955 18.075 18.457 1.00 9.97 H +ATOM 239 HB3 ASP A 14 24.069 18.170 19.761 1.00 9.82 H +ATOM 240 N SER A 15 23.217 22.146 20.366 1.00 9.49 N +ATOM 241 CA SER A 15 23.394 23.049 21.522 1.00 10.43 C +ATOM 242 C SER A 15 22.425 22.746 22.643 1.00 11.26 C +ATOM 243 O SER A 15 22.556 23.400 23.693 1.00 13.77 O +ATOM 244 CB SER A 15 23.177 24.506 21.046 1.00 12.08 C +ATOM 245 OG SER A 15 24.033 24.786 19.955 1.00 14.80 O +ATOM 246 H SER A 15 22.776 22.542 19.561 1.00 10.67 H +ATOM 247 HA SER A 15 24.392 23.024 21.868 1.00 10.36 H +ATOM 248 HB2 SER A 15 22.140 24.691 20.803 1.00 10.99 H +ATOM 249 HB3 SER A 15 23.472 25.140 21.879 1.00 12.18 H +ATOM 250 HG SER A 15 23.536 25.177 19.243 1.00 15.24 H +ATOM 251 N SER A 16 21.480 21.907 22.463 1.00 11.47 N +ATOM 252 CA SER A 16 20.414 21.565 23.422 1.00 12.94 C +ATOM 253 C SER A 16 20.848 20.573 24.447 1.00 12.71 C +ATOM 254 O SER A 16 20.070 20.378 25.472 1.00 13.54 O +ATOM 255 CB SER A 16 19.120 21.051 22.741 1.00 15.90 C +ATOM 256 OG SER A 16 19.236 19.605 22.430 1.00 19.61 O +ATOM 257 H SER A 16 21.365 21.417 21.581 1.00 12.00 H +ATOM 258 HA SER A 16 20.097 22.485 23.882 1.00 13.23 H +ATOM 259 HB2 SER A 16 18.298 21.140 23.459 1.00 16.27 H +ATOM 260 HB3 SER A 16 18.906 21.601 21.862 1.00 15.70 H +ATOM 261 HG SER A 16 18.727 19.490 21.620 1.00 19.07 H +ATOM 262 N THR A 17 21.956 19.915 24.279 1.00 12.34 N +ATOM 263 CA THR A 17 22.440 18.943 25.241 1.00 12.98 C +ATOM 264 C THR A 17 23.936 19.195 25.423 1.00 12.89 C +ATOM 265 O THR A 17 24.581 19.663 24.515 1.00 13.19 O +ATOM 266 CB THR A 17 22.158 17.462 24.884 1.00 15.75 C +ATOM 267 OG1 THR A 17 22.940 17.153 23.716 1.00 17.53 O +ATOM 268 CG2 THR A 17 20.725 17.237 24.517 1.00 18.04 C +ATOM 269 H THR A 17 22.506 20.102 23.457 1.00 12.67 H +ATOM 270 HA THR A 17 21.935 19.089 26.182 1.00 13.22 H +ATOM 271 HB THR A 17 22.483 16.835 25.731 1.00 15.24 H +ATOM 272 HG1 THR A 17 22.758 17.763 22.977 1.00 16.75 H +ATOM 273 HG21 THR A 17 20.072 17.539 25.337 1.00 17.65 H +ATOM 274 HG22 THR A 17 20.455 17.766 23.615 1.00 17.49 H +ATOM 275 HG23 THR A 17 20.531 16.146 24.314 1.00 17.81 H +ATOM 276 N SER A 18 24.454 18.889 26.607 1.00 12.52 N +ATOM 277 CA SER A 18 25.847 19.045 26.931 1.00 13.54 C +ATOM 278 C SER A 18 26.737 17.889 26.470 1.00 12.12 C +ATOM 279 O SER A 18 27.937 18.031 26.319 1.00 12.10 O +ATOM 280 CB SER A 18 26.108 19.259 28.453 1.00 17.36 C +ATOM 281 OG SER A 18 25.582 20.584 28.656 1.00 23.94 O +ATOM 282 H SER A 18 23.852 18.496 27.329 1.00 14.06 H +ATOM 283 HA SER A 18 26.229 19.966 26.509 1.00 13.86 H +ATOM 284 HB2 SER A 18 25.582 18.527 29.032 1.00 17.09 H +ATOM 285 HB3 SER A 18 27.161 19.289 28.628 1.00 17.08 H +ATOM 286 HG SER A 18 24.673 20.454 28.983 1.00 22.64 H +ATOM 287 N ALA A 19 26.100 16.722 26.241 1.00 11.95 N +ATOM 288 CA ALA A 19 26.701 15.481 25.857 1.00 12.67 C +ATOM 289 C ALA A 19 25.535 14.465 25.582 1.00 11.83 C +ATOM 290 O ALA A 19 24.428 14.645 25.974 1.00 12.93 O +ATOM 291 CB ALA A 19 27.629 14.920 26.934 1.00 13.21 C +ATOM 292 H ALA A 19 25.097 16.749 26.422 1.00 12.07 H +ATOM 293 HA ALA A 19 27.273 15.554 24.961 1.00 12.99 H +ATOM 294 HB1 ALA A 19 27.438 15.453 27.858 1.00 13.12 H +ATOM 295 HB2 ALA A 19 27.464 13.865 27.084 1.00 13.38 H +ATOM 296 HB3 ALA A 19 28.666 15.027 26.655 1.00 12.99 H +ATOM 297 N ALA A 20 25.942 13.418 24.917 1.00 11.71 N +ATOM 298 CA ALA A 20 24.976 12.317 24.602 1.00 12.75 C +ATOM 299 C ALA A 20 24.598 11.643 25.979 1.00 14.23 C +ATOM 300 O ALA A 20 25.552 11.349 26.692 1.00 16.18 O +ATOM 301 CB ALA A 20 25.733 11.346 23.729 1.00 12.39 C +ATOM 302 H ALA A 20 26.878 13.253 24.611 1.00 12.29 H +ATOM 303 HA ALA A 20 24.134 12.707 24.140 1.00 12.43 H +ATOM 304 HB1 ALA A 20 26.619 10.958 24.196 1.00 11.90 H +ATOM 305 HB2 ALA A 20 25.090 10.502 23.472 1.00 12.43 H +ATOM 306 HB3 ALA A 20 26.012 11.838 22.799 1.00 12.18 H +ATOM 307 N SER A 21 23.359 11.415 26.179 1.00 15.51 N +ATOM 308 CA SER A 21 22.944 10.835 27.519 1.00 17.49 C +ATOM 309 C SER A 21 22.680 9.342 27.564 1.00 16.75 C +ATOM 310 O SER A 21 22.469 8.731 28.639 1.00 17.43 O +ATOM 311 CB SER A 21 21.652 11.587 27.901 1.00 20.70 C +ATOM 312 OG SER A 21 20.696 11.571 26.829 1.00 24.68 O +ATOM 313 H SER A 21 22.631 11.697 25.563 1.00 15.44 H +ATOM 314 HA SER A 21 23.655 11.115 28.248 1.00 17.31 H +ATOM 315 HB2 SER A 21 21.232 11.111 28.782 1.00 21.24 H +ATOM 316 HB3 SER A 21 21.903 12.620 28.100 1.00 20.94 H +ATOM 317 HG SER A 21 20.151 10.791 26.899 1.00 24.05 H +ATOM 318 N SER A 22 22.667 8.711 26.373 1.00 14.63 N +ATOM 319 CA SER A 22 22.410 7.269 26.298 1.00 13.35 C +ATOM 320 C SER A 22 22.956 6.712 24.988 1.00 11.91 C +ATOM 321 O SER A 22 23.301 7.440 24.038 1.00 11.23 O +ATOM 322 CB SER A 22 20.935 6.928 26.406 1.00 14.89 C +ATOM 323 OG SER A 22 20.278 7.097 25.168 1.00 15.58 O +ATOM 324 H SER A 22 22.821 9.234 25.547 1.00 15.70 H +ATOM 325 HA SER A 22 22.876 6.785 27.130 1.00 13.72 H +ATOM 326 HB2 SER A 22 20.840 5.874 26.742 1.00 14.97 H +ATOM 327 HB3 SER A 22 20.452 7.546 27.144 1.00 14.87 H +ATOM 328 HG SER A 22 19.578 6.436 25.121 1.00 16.65 H +ATOM 329 N SER A 23 22.990 5.368 24.963 1.00 11.92 N +ATOM 330 CA SER A 23 23.468 4.698 23.734 1.00 11.52 C +ATOM 331 C SER A 23 22.562 4.970 22.549 1.00 11.31 C +ATOM 332 O SER A 23 23.095 4.719 21.432 1.00 12.66 O +ATOM 333 CB SER A 23 23.621 3.188 23.974 1.00 13.94 C +ATOM 334 OG SER A 23 22.413 2.696 24.277 1.00 17.79 O +ATOM 335 H SER A 23 22.689 4.815 25.712 1.00 12.02 H +ATOM 336 HA SER A 23 24.457 5.029 23.512 1.00 11.51 H +ATOM 337 HB2 SER A 23 24.045 2.740 23.058 1.00 13.99 H +ATOM 338 HB3 SER A 23 24.341 3.064 24.780 1.00 14.04 H +ATOM 339 HG SER A 23 22.064 2.811 25.153 1.00 18.09 H +ATOM 340 N ASN A 24 21.369 5.436 22.679 1.00 10.87 N +ATOM 341 CA ASN A 24 20.468 5.693 21.564 1.00 10.98 C +ATOM 342 C ASN A 24 20.598 7.095 20.931 1.00 9.77 C +ATOM 343 O ASN A 24 19.827 7.385 20.014 1.00 10.11 O +ATOM 344 CB ASN A 24 19.009 5.364 21.857 1.00 15.71 C +ATOM 345 CG ASN A 24 18.802 3.840 21.651 1.00 21.17 C +ATOM 346 OD1 ASN A 24 18.960 3.352 20.508 1.00 24.28 O +ATOM 347 ND2 ASN A 24 18.474 3.167 22.703 1.00 23.72 N +ATOM 348 H ASN A 24 21.000 5.601 23.602 1.00 11.90 H +ATOM 349 HA ASN A 24 20.676 4.994 20.761 1.00 11.30 H +ATOM 350 HB2 ASN A 24 18.723 5.655 22.843 1.00 15.49 H +ATOM 351 HB3 ASN A 24 18.322 5.814 21.155 1.00 15.73 H +ATOM 352 HD21 ASN A 24 18.355 3.602 23.614 1.00 22.41 H +ATOM 353 HD22 ASN A 24 18.318 2.143 22.639 1.00 22.49 H +ATOM 354 N TYR A 25 21.447 7.907 21.507 1.00 8.79 N +ATOM 355 CA TYR A 25 21.563 9.292 21.001 1.00 9.10 C +ATOM 356 C TYR A 25 21.753 9.343 19.494 1.00 8.84 C +ATOM 357 O TYR A 25 21.023 10.063 18.781 1.00 9.02 O +ATOM 358 CB TYR A 25 22.660 10.039 21.790 1.00 8.97 C +ATOM 359 CG TYR A 25 22.883 11.445 21.303 1.00 9.11 C +ATOM 360 CD1 TYR A 25 22.139 12.521 21.821 1.00 9.78 C +ATOM 361 CD2 TYR A 25 23.772 11.705 20.248 1.00 9.19 C +ATOM 362 CE1 TYR A 25 22.355 13.834 21.335 1.00 9.73 C +ATOM 363 CE2 TYR A 25 23.969 13.000 19.762 1.00 9.66 C +ATOM 364 CZ TYR A 25 23.247 14.020 20.299 1.00 8.73 C +ATOM 365 OH TYR A 25 23.459 15.292 19.765 1.00 9.89 O +ATOM 366 H TYR A 25 22.017 7.643 22.271 1.00 9.68 H +ATOM 367 HA TYR A 25 20.645 9.810 21.242 1.00 8.21 H +ATOM 368 HB2 TYR A 25 22.334 10.035 22.841 1.00 9.44 H +ATOM 369 HB3 TYR A 25 23.582 9.490 21.744 1.00 8.75 H +ATOM 370 HD1 TYR A 25 21.437 12.367 22.620 1.00 9.24 H +ATOM 371 HD2 TYR A 25 24.346 10.885 19.827 1.00 9.35 H +ATOM 372 HE1 TYR A 25 21.781 14.648 21.750 1.00 9.33 H +ATOM 373 HE2 TYR A 25 24.680 13.176 18.954 1.00 9.78 H +ATOM 374 HH TYR A 25 22.622 15.747 19.679 1.00 9.28 H +ATOM 375 N CYS A 26 22.752 8.646 19.021 1.00 8.12 N +ATOM 376 CA CYS A 26 23.058 8.670 17.576 1.00 7.94 C +ATOM 377 C CYS A 26 21.889 8.192 16.739 1.00 8.29 C +ATOM 378 O CYS A 26 21.477 8.790 15.724 1.00 9.10 O +ATOM 379 CB CYS A 26 24.326 7.963 17.205 1.00 8.67 C +ATOM 380 SG CYS A 26 25.791 8.872 17.750 1.00 8.73 S +ATOM 381 H CYS A 26 23.360 8.096 19.591 1.00 8.64 H +ATOM 382 HA CYS A 26 23.248 9.715 17.335 1.00 7.15 H +ATOM 383 HB2 CYS A 26 24.387 6.986 17.633 1.00 8.74 H +ATOM 384 HB3 CYS A 26 24.402 7.889 16.139 1.00 8.91 H +ATOM 385 N ASN A 27 21.300 7.068 17.159 1.00 8.67 N +ATOM 386 CA ASN A 27 20.130 6.544 16.382 1.00 9.59 C +ATOM 387 C ASN A 27 19.032 7.576 16.218 1.00 10.23 C +ATOM 388 O ASN A 27 18.458 7.741 15.143 1.00 11.44 O +ATOM 389 CB ASN A 27 19.597 5.281 17.048 1.00 11.14 C +ATOM 390 CG ASN A 27 20.553 4.103 16.816 1.00 12.70 C +ATOM 391 OD1 ASN A 27 21.388 4.078 15.966 1.00 12.16 O +ATOM 392 ND2 ASN A 27 20.400 3.139 17.728 1.00 15.77 N +ATOM 393 H ASN A 27 21.601 6.574 17.957 1.00 8.97 H +ATOM 394 HA ASN A 27 20.482 6.187 15.453 1.00 9.70 H +ATOM 395 HB2 ASN A 27 19.507 5.414 18.132 1.00 11.15 H +ATOM 396 HB3 ASN A 27 18.616 5.039 16.708 1.00 11.41 H +ATOM 397 HD21 ASN A 27 19.713 3.174 18.467 1.00 15.74 H +ATOM 398 HD22 ASN A 27 21.005 2.295 17.678 1.00 15.34 H +ATOM 399 N GLN A 28 18.703 8.227 17.343 1.00 9.49 N +ATOM 400 CA GLN A 28 17.648 9.227 17.412 1.00 11.26 C +ATOM 401 C GLN A 28 17.958 10.484 16.593 1.00 9.94 C +ATOM 402 O GLN A 28 17.132 10.925 15.764 1.00 10.24 O +ATOM 403 CB GLN A 28 17.368 9.617 18.876 1.00 15.90 C +ATOM 404 CG GLN A 28 16.895 8.466 19.725 1.00 23.97 C +ATOM 405 CD GLN A 28 17.048 8.675 21.210 1.00 29.69 C +ATOM 406 OE1 GLN A 28 17.787 9.537 21.759 1.00 33.33 O +ATOM 407 NE2 GLN A 28 16.321 7.823 22.004 1.00 32.77 N +ATOM 408 H GLN A 28 19.181 8.042 18.205 1.00 9.96 H +ATOM 409 HA GLN A 28 16.722 8.821 17.060 1.00 11.41 H +ATOM 410 HB2 GLN A 28 18.245 10.080 19.294 1.00 15.95 H +ATOM 411 HB3 GLN A 28 16.557 10.380 18.833 1.00 15.93 H +ATOM 412 HG2 GLN A 28 15.821 8.253 19.526 1.00 23.75 H +ATOM 413 HG3 GLN A 28 17.384 7.532 19.482 1.00 23.68 H +ATOM 414 HE21 GLN A 28 16.368 7.903 22.993 1.00 31.33 H +ATOM 415 HE22 GLN A 28 15.733 7.137 21.541 1.00 31.47 H +ATOM 416 N MET A 29 19.163 10.980 16.789 1.00 8.85 N +ATOM 417 CA MET A 29 19.577 12.206 16.105 1.00 8.74 C +ATOM 418 C MET A 29 19.845 12.085 14.635 1.00 8.25 C +ATOM 419 O MET A 29 19.525 12.986 13.822 1.00 9.22 O +ATOM 420 CB MET A 29 20.800 12.797 16.793 1.00 10.90 C +ATOM 421 CG MET A 29 20.503 13.307 18.136 1.00 15.07 C +ATOM 422 SD MET A 29 19.430 14.734 18.210 1.00 18.46 S +ATOM 423 CE MET A 29 20.422 15.980 17.500 1.00 20.03 C +ATOM 424 H MET A 29 19.798 10.609 17.456 1.00 9.46 H +ATOM 425 HA MET A 29 18.800 12.938 16.254 1.00 8.94 H +ATOM 426 HB2 MET A 29 21.589 12.026 16.856 1.00 11.11 H +ATOM 427 HB3 MET A 29 21.207 13.593 16.176 1.00 11.26 H +ATOM 428 HG2 MET A 29 20.090 12.677 18.913 1.00 14.81 H +ATOM 429 HG3 MET A 29 21.448 13.750 18.438 1.00 15.16 H +ATOM 430 HE1 MET A 29 21.435 15.910 17.856 1.00 19.51 H +ATOM 431 HE2 MET A 29 20.421 15.770 16.416 1.00 19.82 H +ATOM 432 HE3 MET A 29 19.943 16.929 17.692 1.00 19.64 H +ATOM 433 N MET A 30 20.424 10.999 14.205 1.00 8.42 N +ATOM 434 CA MET A 30 20.698 10.789 12.800 1.00 9.02 C +ATOM 435 C MET A 30 19.375 10.784 12.008 1.00 9.78 C +ATOM 436 O MET A 30 19.228 11.272 10.880 1.00 10.89 O +ATOM 437 CB MET A 30 21.484 9.510 12.617 1.00 8.96 C +ATOM 438 CG MET A 30 22.920 9.584 13.114 1.00 10.17 C +ATOM 439 SD MET A 30 23.991 10.740 12.258 1.00 10.13 S +ATOM 440 CE MET A 30 24.332 9.969 10.688 1.00 9.58 C +ATOM 441 H MET A 30 20.682 10.249 14.832 1.00 8.54 H +ATOM 442 HA MET A 30 21.303 11.596 12.435 1.00 9.05 H +ATOM 443 HB2 MET A 30 21.000 8.696 13.167 1.00 9.25 H +ATOM 444 HB3 MET A 30 21.486 9.266 11.564 1.00 9.38 H +ATOM 445 HG2 MET A 30 23.017 10.003 14.136 1.00 10.19 H +ATOM 446 HG3 MET A 30 23.413 8.626 13.073 1.00 10.17 H +ATOM 447 HE1 MET A 30 23.384 9.686 10.261 1.00 9.36 H +ATOM 448 HE2 MET A 30 24.804 10.723 10.079 1.00 9.58 H +ATOM 449 HE3 MET A 30 24.955 9.115 10.885 1.00 9.01 H +ATOM 450 N LYS A 31 18.365 10.170 12.664 1.00 9.63 N +ATOM 451 CA LYS A 31 17.038 10.097 12.030 1.00 10.35 C +ATOM 452 C LYS A 31 16.349 11.430 12.041 1.00 10.06 C +ATOM 453 O LYS A 31 15.815 11.890 11.003 1.00 10.83 O +ATOM 454 CB LYS A 31 16.166 9.049 12.723 1.00 14.48 C +ATOM 455 CG LYS A 31 14.987 8.781 11.758 1.00 20.51 C +ATOM 456 CD LYS A 31 14.017 7.764 12.258 1.00 25.84 C +ATOM 457 CE LYS A 31 12.966 7.502 11.131 0.50 27.59 C +ATOM 458 NZ LYS A 31 11.610 7.822 11.651 0.50 29.31 N +ATOM 459 H LYS A 31 18.476 9.776 13.566 1.00 9.76 H +ATOM 460 HA LYS A 31 17.175 9.779 11.017 1.00 11.00 H +ATOM 461 HB2 LYS A 31 16.703 8.133 12.877 1.00 14.69 H +ATOM 462 HB3 LYS A 31 15.796 9.478 13.642 1.00 14.66 H +ATOM 463 HG2 LYS A 31 14.434 9.709 11.535 1.00 20.17 H +ATOM 464 HG3 LYS A 31 15.382 8.440 10.787 1.00 20.21 H +ATOM 465 HD2 LYS A 31 14.483 6.814 12.492 1.00 25.49 H +ATOM 466 HD3 LYS A 31 13.476 8.118 13.137 1.00 25.62 H +ATOM 467 HE2 LYS A 31 13.119 8.065 10.238 0.50 27.67 H +ATOM 468 HE3 LYS A 31 12.986 6.432 10.920 0.50 27.66 H +ATOM 469 HZ1 LYS A 31 11.415 7.232 12.466 0.50 29.32 H +ATOM 470 HZ2 LYS A 31 11.531 8.813 11.868 0.50 29.17 H +ATOM 471 HZ3 LYS A 31 10.878 7.590 10.965 0.50 29.26 H +ATOM 472 N SER A 32 16.295 12.097 13.232 1.00 10.17 N +ATOM 473 CA SER A 32 15.601 13.378 13.388 1.00 10.78 C +ATOM 474 C SER A 32 16.153 14.489 12.534 1.00 10.56 C +ATOM 475 O SER A 32 15.342 15.388 12.086 1.00 11.27 O +ATOM 476 CB ASER A 32 15.404 13.816 14.849 0.67 13.41 C +ATOM 477 CB BSER A 32 15.579 13.803 14.859 0.33 11.55 C +ATOM 478 OG ASER A 32 16.640 14.208 15.316 0.67 15.41 O +ATOM 479 OG BSER A 32 14.705 13.027 15.639 0.33 11.95 O +ATOM 480 H SER A 32 16.712 11.681 14.033 1.00 10.30 H +ATOM 481 HA SER A 32 14.566 13.207 13.098 1.00 11.48 H +ATOM 482 HB2ASER A 32 14.643 14.600 14.900 0.67 12.81 H +ATOM 483 HB2BSER A 32 16.597 13.765 15.258 0.33 11.46 H +ATOM 484 HB3ASER A 32 15.042 12.956 15.409 0.67 13.26 H +ATOM 485 HB3BSER A 32 15.233 14.839 14.898 0.33 11.40 H +ATOM 486 HG ASER A 32 16.660 14.285 16.273 0.67 15.33 H +ATOM 487 HG BSER A 32 13.816 13.383 15.570 0.33 11.74 H +ATOM 488 N ARG A 33 17.436 14.475 12.290 1.00 9.29 N +ATOM 489 CA ARG A 33 18.079 15.473 11.443 1.00 9.76 C +ATOM 490 C ARG A 33 18.049 15.180 9.962 1.00 9.93 C +ATOM 491 O ARG A 33 18.660 15.859 9.155 1.00 10.67 O +ATOM 492 CB ARG A 33 19.472 15.735 11.997 1.00 8.96 C +ATOM 493 CG ARG A 33 19.534 16.325 13.407 1.00 8.68 C +ATOM 494 CD ARG A 33 18.953 17.691 13.482 1.00 9.09 C +ATOM 495 NE ARG A 33 19.055 18.307 14.784 1.00 10.69 N +ATOM 496 CZ ARG A 33 20.166 18.916 15.251 1.00 10.73 C +ATOM 497 NH1 ARG A 33 21.191 19.136 14.483 1.00 9.65 N +ATOM 498 NH2 ARG A 33 20.150 19.360 16.504 1.00 11.01 N +ATOM 499 H ARG A 33 18.030 13.757 12.645 1.00 10.09 H +ATOM 500 HA ARG A 33 17.506 16.388 11.566 1.00 9.82 H +ATOM 501 HB2 ARG A 33 19.981 14.772 12.031 1.00 8.94 H +ATOM 502 HB3 ARG A 33 20.046 16.316 11.292 1.00 8.89 H +ATOM 503 HG2 ARG A 33 19.042 15.697 14.089 1.00 8.82 H +ATOM 504 HG3 ARG A 33 20.547 16.315 13.750 1.00 8.32 H +ATOM 505 HD2 ARG A 33 19.309 18.318 12.708 1.00 8.91 H +ATOM 506 HD3 ARG A 33 17.896 17.631 13.288 1.00 9.40 H +ATOM 507 HE ARG A 33 18.295 18.183 15.457 1.00 12.30 H +ATOM 508 HH11 ARG A 33 22.013 19.626 14.850 1.00 10.39 H +ATOM 509 HH12 ARG A 33 21.260 18.846 13.519 1.00 10.31 H +ATOM 510 HH21 ARG A 33 19.373 19.219 17.123 1.00 11.91 H +ATOM 511 HH22 ARG A 33 20.972 19.839 16.851 1.00 10.82 H +ATOM 512 N ASN A 34 17.347 14.083 9.616 1.00 10.07 N +ATOM 513 CA ASN A 34 17.176 13.714 8.174 1.00 11.18 C +ATOM 514 C ASN A 34 18.407 13.291 7.496 1.00 11.88 C +ATOM 515 O ASN A 34 18.577 13.381 6.252 1.00 13.71 O +ATOM 516 CB AASN A 34 16.416 14.887 7.517 0.33 12.52 C +ATOM 517 CB BASN A 34 16.310 14.758 7.413 0.67 11.83 C +ATOM 518 CG AASN A 34 15.451 14.516 6.431 0.33 13.52 C +ATOM 519 CG BASN A 34 14.965 15.039 8.001 0.67 11.66 C +ATOM 520 OD1AASN A 34 14.721 13.530 6.603 0.33 15.06 O +ATOM 521 OD1BASN A 34 14.593 16.254 8.165 0.67 15.17 O +ATOM 522 ND2AASN A 34 15.433 15.316 5.374 0.33 14.14 N +ATOM 523 ND2BASN A 34 14.211 14.071 8.338 0.67 12.09 N +ATOM 524 H ASN A 34 16.832 13.536 10.234 1.00 9.93 H +ATOM 525 HA ASN A 34 16.486 12.903 8.148 1.00 11.31 H +ATOM 526 HB2AASN A 34 15.871 15.429 8.286 0.33 12.36 H +ATOM 527 HB2BASN A 34 16.884 15.666 7.309 0.67 11.38 H +ATOM 528 HB3AASN A 34 17.158 15.589 7.129 0.33 12.28 H +ATOM 529 HB3BASN A 34 16.182 14.378 6.386 0.67 11.61 H +ATOM 530 HD21AASN A 34 14.794 15.155 4.603 0.33 14.00 H +ATOM 531 HD21BASN A 34 13.257 14.227 8.755 0.67 12.68 H +ATOM 532 HD22AASN A 34 16.048 16.115 5.301 0.33 13.92 H +ATOM 533 HD22BASN A 34 14.425 13.097 8.218 0.67 12.42 H +ATOM 534 N LEU A 35 19.317 12.710 8.312 1.00 11.16 N +ATOM 535 CA LEU A 35 20.608 12.205 7.775 1.00 12.28 C +ATOM 536 C LEU A 35 20.524 10.827 7.165 1.00 13.26 C +ATOM 537 O LEU A 35 21.457 10.485 6.382 1.00 15.70 O +ATOM 538 CB LEU A 35 21.725 12.353 8.816 1.00 11.32 C +ATOM 539 CG LEU A 35 21.804 13.814 9.368 1.00 13.29 C +ATOM 540 CD1 LEU A 35 22.855 13.879 10.436 1.00 13.91 C +ATOM 541 CD2 LEU A 35 21.953 14.886 8.349 1.00 14.73 C +ATOM 542 H LEU A 35 19.170 12.613 9.281 1.00 11.74 H +ATOM 543 HA LEU A 35 20.882 12.886 6.959 1.00 12.16 H +ATOM 544 HB2 LEU A 35 21.517 11.707 9.663 1.00 11.36 H +ATOM 545 HB3 LEU A 35 22.686 12.123 8.385 1.00 11.29 H +ATOM 546 HG LEU A 35 20.838 14.009 9.871 1.00 13.06 H +ATOM 547 HD11 LEU A 35 22.787 13.014 11.099 1.00 13.45 H +ATOM 548 HD12 LEU A 35 23.834 13.901 9.967 1.00 13.25 H +ATOM 549 HD13 LEU A 35 22.670 14.776 11.030 1.00 13.45 H +ATOM 550 HD21 LEU A 35 21.118 14.956 7.641 1.00 14.35 H +ATOM 551 HD22 LEU A 35 21.977 15.877 8.860 1.00 14.25 H +ATOM 552 HD23 LEU A 35 22.876 14.787 7.779 1.00 14.52 H +ATOM 553 N THR A 36 19.469 10.148 7.460 1.00 11.95 N +ATOM 554 CA THR A 36 19.270 8.753 6.966 1.00 12.97 C +ATOM 555 C THR A 36 18.132 8.598 5.964 1.00 14.23 C +ATOM 556 O THR A 36 17.629 7.482 5.787 1.00 15.20 O +ATOM 557 CB THR A 36 19.028 7.886 8.215 1.00 13.44 C +ATOM 558 OG1 THR A 36 17.832 8.105 8.839 1.00 16.47 O +ATOM 559 CG2 THR A 36 20.210 8.003 9.191 1.00 15.81 C +ATOM 560 H THR A 36 18.773 10.455 8.094 1.00 12.76 H +ATOM 561 HA THR A 36 20.201 8.432 6.615 1.00 13.08 H +ATOM 562 HB THR A 36 19.033 6.833 7.818 1.00 14.26 H +ATOM 563 HG1 THR A 36 17.440 8.957 8.977 1.00 16.07 H +ATOM 564 HG21 THR A 36 21.181 7.928 8.667 1.00 14.60 H +ATOM 565 HG22 THR A 36 20.195 9.009 9.639 1.00 15.30 H +ATOM 566 HG23 THR A 36 20.114 7.281 9.976 1.00 15.19 H +ATOM 567 N LYS A 37 17.763 9.730 5.392 1.00 15.58 N +ATOM 568 CA LYS A 37 16.571 9.740 4.494 1.00 16.62 C +ATOM 569 C LYS A 37 16.811 8.943 3.236 1.00 14.65 C +ATOM 570 O LYS A 37 15.866 8.117 2.900 1.00 16.23 O +ATOM 571 CB LYS A 37 16.168 11.204 4.251 1.00 20.85 C +ATOM 572 CG LYS A 37 14.965 11.336 3.312 1.00 26.92 C +ATOM 573 CD LYS A 37 14.567 12.780 3.075 1.00 31.31 C +ATOM 574 CE LYS A 37 15.523 13.564 2.203 1.00 34.60 C +ATOM 575 NZ LYS A 37 15.099 13.438 0.760 1.00 36.89 N +ATOM 576 H LYS A 37 18.165 10.616 5.591 1.00 15.07 H +ATOM 577 HA LYS A 37 15.759 9.296 5.048 1.00 16.24 H +ATOM 578 HB2 LYS A 37 15.917 11.680 5.196 1.00 21.00 H +ATOM 579 HB3 LYS A 37 17.033 11.689 3.798 1.00 20.80 H +ATOM 580 HG2 LYS A 37 15.154 10.862 2.338 1.00 26.76 H +ATOM 581 HG3 LYS A 37 14.100 10.821 3.748 1.00 26.73 H +ATOM 582 HD2 LYS A 37 13.599 12.764 2.516 1.00 31.25 H +ATOM 583 HD3 LYS A 37 14.344 13.213 4.031 1.00 31.14 H +ATOM 584 HE2 LYS A 37 15.522 14.624 2.441 1.00 34.63 H +ATOM 585 HE3 LYS A 37 16.541 13.196 2.227 1.00 34.52 H +ATOM 586 HZ1 LYS A 37 14.892 12.471 0.503 1.00 36.68 H +ATOM 587 HZ2 LYS A 37 14.248 13.976 0.624 1.00 36.59 H +ATOM 588 HZ3 LYS A 37 15.868 13.760 0.165 1.00 36.60 H +ATOM 589 N ASP A 38 17.873 9.175 2.575 1.00 13.33 N +ATOM 590 CA ASP A 38 18.201 8.519 1.294 1.00 13.99 C +ATOM 591 C ASP A 38 19.056 7.285 1.414 1.00 12.24 C +ATOM 592 O ASP A 38 18.973 6.355 0.561 1.00 11.74 O +ATOM 593 CB ASP A 38 18.834 9.419 0.304 1.00 18.91 C +ATOM 594 CG ASP A 38 17.935 10.564 -0.104 1.00 25.71 C +ATOM 595 OD1 ASP A 38 18.453 11.703 -0.053 1.00 30.14 O +ATOM 596 OD2 ASP A 38 16.681 10.289 -0.421 1.00 27.80 O +ATOM 597 H ASP A 38 18.550 9.857 2.870 1.00 15.64 H +ATOM 598 HA ASP A 38 17.241 8.222 0.858 1.00 14.40 H +ATOM 599 HB2 ASP A 38 19.732 9.880 0.731 1.00 19.37 H +ATOM 600 HB3 ASP A 38 19.209 8.918 -0.579 1.00 19.34 H +ATOM 601 N ARG A 39 19.889 7.279 2.457 1.00 10.95 N +ATOM 602 CA ARG A 39 20.841 6.198 2.738 1.00 9.98 C +ATOM 603 C ARG A 39 21.378 6.382 4.168 1.00 9.58 C +ATOM 604 O ARG A 39 21.212 7.431 4.737 1.00 10.36 O +ATOM 605 CB ARG A 39 22.036 6.323 1.747 1.00 13.90 C +ATOM 606 CG ARG A 39 22.820 7.630 1.934 1.00 19.47 C +ATOM 607 CD ARG A 39 23.627 8.111 0.806 1.00 26.71 C +ATOM 608 NE ARG A 39 24.574 9.166 1.261 1.00 32.87 N +ATOM 609 CZ ARG A 39 25.744 8.970 1.875 1.00 34.99 C +ATOM 610 NH1 ARG A 39 26.189 7.780 2.276 1.00 35.76 N +ATOM 611 NH2 ARG A 39 26.545 10.033 2.061 1.00 36.36 N +ATOM 612 H ARG A 39 19.886 8.092 3.030 1.00 11.70 H +ATOM 613 HA ARG A 39 20.424 5.250 2.607 1.00 10.24 H +ATOM 614 HB2 ARG A 39 22.663 5.480 1.877 1.00 14.10 H +ATOM 615 HB3 ARG A 39 21.633 6.236 0.752 1.00 14.46 H +ATOM 616 HG2 ARG A 39 22.193 8.413 2.261 1.00 19.66 H +ATOM 617 HG3 ARG A 39 23.475 7.493 2.792 1.00 19.74 H +ATOM 618 HD2 ARG A 39 24.123 7.368 0.270 1.00 26.73 H +ATOM 619 HD3 ARG A 39 22.965 8.592 0.103 1.00 26.58 H +ATOM 620 HE ARG A 39 24.350 10.123 1.010 1.00 33.21 H +ATOM 621 HH11 ARG A 39 25.638 6.940 2.149 1.00 35.74 H +ATOM 622 HH12 ARG A 39 27.097 7.701 2.715 1.00 35.45 H +ATOM 623 HH21 ARG A 39 26.269 10.960 1.784 1.00 35.79 H +ATOM 624 HH22 ARG A 39 27.439 9.902 2.515 1.00 35.59 H +ATOM 625 N CYS A 40 21.980 5.353 4.694 1.00 9.39 N +ATOM 626 CA CYS A 40 22.590 5.535 6.039 1.00 10.48 C +ATOM 627 C CYS A 40 23.927 6.261 5.810 1.00 11.90 C +ATOM 628 O CYS A 40 24.831 5.695 5.190 1.00 14.02 O +ATOM 629 CB CYS A 40 22.819 4.207 6.711 1.00 10.88 C +ATOM 630 SG CYS A 40 21.387 3.103 6.806 1.00 10.58 S +ATOM 631 H CYS A 40 22.151 4.493 4.223 1.00 9.45 H +ATOM 632 HA CYS A 40 21.967 6.118 6.658 1.00 10.36 H +ATOM 633 HB2 CYS A 40 23.572 3.658 6.156 1.00 10.87 H +ATOM 634 HB3 CYS A 40 23.148 4.353 7.719 1.00 10.73 H +ATOM 635 N LYS A 41 24.013 7.430 6.345 1.00 13.71 N +ATOM 636 CA LYS A 41 25.338 8.178 6.328 1.00 14.33 C +ATOM 637 C LYS A 41 26.247 7.403 7.250 1.00 13.87 C +ATOM 638 O LYS A 41 25.814 7.129 8.415 1.00 14.03 O +ATOM 639 CB LYS A 41 25.033 9.562 6.884 1.00 18.30 C +ATOM 640 CG LYS A 41 26.197 10.481 6.907 1.00 22.51 C +ATOM 641 CD LYS A 41 26.024 11.910 7.416 1.00 26.35 C +ATOM 642 CE LYS A 41 27.199 12.781 6.952 1.00 29.84 C +ATOM 643 NZ LYS A 41 27.808 13.648 7.984 1.00 30.76 N +ATOM 644 H LYS A 41 23.297 7.856 6.898 1.00 13.13 H +ATOM 645 HA LYS A 41 25.659 8.249 5.334 1.00 14.75 H +ATOM 646 HB2 LYS A 41 24.249 9.969 6.215 1.00 18.38 H +ATOM 647 HB3 LYS A 41 24.604 9.462 7.887 1.00 18.38 H +ATOM 648 HG2 LYS A 41 27.029 10.055 7.492 1.00 22.51 H +ATOM 649 HG3 LYS A 41 26.615 10.535 5.859 1.00 22.76 H +ATOM 650 HD2 LYS A 41 25.104 12.324 7.000 1.00 26.43 H +ATOM 651 HD3 LYS A 41 25.975 11.940 8.491 1.00 26.35 H +ATOM 652 HE2 LYS A 41 28.036 12.179 6.574 1.00 29.68 H +ATOM 653 HE3 LYS A 41 26.865 13.430 6.132 1.00 29.56 H +ATOM 654 HZ1 LYS A 41 27.094 14.223 8.430 1.00 28.65 H +ATOM 655 HZ2 LYS A 41 28.339 13.067 8.639 1.00 30.33 H +ATOM 656 HZ3 LYS A 41 28.480 14.317 7.573 1.00 30.48 H +ATOM 657 N PRO A 42 27.410 6.971 6.934 1.00 13.40 N +ATOM 658 CA PRO A 42 28.249 6.149 7.703 1.00 13.31 C +ATOM 659 C PRO A 42 28.862 6.667 9.004 1.00 13.33 C +ATOM 660 O PRO A 42 29.057 5.895 9.971 1.00 13.62 O +ATOM 661 CB PRO A 42 29.334 5.604 6.788 1.00 14.92 C +ATOM 662 CG PRO A 42 29.423 6.646 5.714 1.00 15.89 C +ATOM 663 CD PRO A 42 28.016 7.142 5.532 1.00 14.59 C +ATOM 664 HA PRO A 42 27.678 5.337 8.125 1.00 13.94 H +ATOM 665 HB2 PRO A 42 30.210 5.411 7.199 1.00 14.77 H +ATOM 666 HB3 PRO A 42 29.048 4.653 6.402 1.00 15.15 H +ATOM 667 HG2 PRO A 42 29.970 7.349 5.984 1.00 15.92 H +ATOM 668 HG3 PRO A 42 29.805 6.250 4.784 1.00 15.86 H +ATOM 669 HD2 PRO A 42 27.975 8.143 5.203 1.00 14.44 H +ATOM 670 HD3 PRO A 42 27.395 6.549 4.877 1.00 14.67 H +ATOM 671 N VAL A 43 29.144 7.950 8.985 1.00 11.25 N +ATOM 672 CA VAL A 43 29.768 8.615 10.125 1.00 11.41 C +ATOM 673 C VAL A 43 29.222 10.041 10.234 1.00 10.32 C +ATOM 674 O VAL A 43 28.971 10.659 9.200 1.00 11.83 O +ATOM 675 CB AVAL A 43 31.307 8.774 9.974 0.40 12.20 C +ATOM 676 CB BVAL A 43 31.309 8.608 10.046 0.60 12.60 C +ATOM 677 CG1AVAL A 43 32.004 9.181 11.296 0.40 12.62 C +ATOM 678 CG1BVAL A 43 31.889 7.217 10.242 0.60 13.63 C +ATOM 679 CG2AVAL A 43 32.047 7.659 9.290 0.40 12.59 C +ATOM 680 CG2BVAL A 43 31.800 9.333 8.827 0.60 12.67 C +ATOM 681 H VAL A 43 28.986 8.504 8.165 1.00 11.98 H +ATOM 682 HA VAL A 43 29.579 8.061 10.997 1.00 11.62 H +ATOM 683 HB AVAL A 43 31.410 9.651 9.295 0.40 12.03 H +ATOM 684 HB BVAL A 43 31.611 9.224 10.920 0.60 12.97 H +ATOM 685 HG11AVAL A 43 31.773 8.549 12.114 0.40 12.41 H +ATOM 686 HG11BVAL A 43 31.564 6.493 9.527 0.60 13.41 H +ATOM 687 HG12AVAL A 43 33.060 9.234 11.167 0.40 12.56 H +ATOM 688 HG12BVAL A 43 32.958 7.240 10.232 0.60 13.58 H +ATOM 689 HG13AVAL A 43 31.715 10.184 11.568 0.40 12.38 H +ATOM 690 HG13BVAL A 43 31.643 6.838 11.226 0.60 13.51 H +ATOM 691 HG21AVAL A 43 31.674 7.510 8.280 0.40 12.60 H +ATOM 692 HG21BVAL A 43 31.281 9.034 7.932 0.60 12.71 H +ATOM 693 HG22AVAL A 43 33.102 7.860 9.181 0.40 12.55 H +ATOM 694 HG22BVAL A 43 31.639 10.405 8.920 0.60 12.44 H +ATOM 695 HG23AVAL A 43 31.938 6.718 9.799 0.40 12.59 H +ATOM 696 HG23BVAL A 43 32.854 9.200 8.651 0.60 12.69 H +ATOM 697 N ASN A 44 29.144 10.488 11.482 1.00 8.69 N +ATOM 698 CA ASN A 44 28.742 11.871 11.687 1.00 8.24 C +ATOM 699 C ASN A 44 29.223 12.309 13.102 1.00 8.94 C +ATOM 700 O ASN A 44 29.349 11.464 13.973 1.00 11.02 O +ATOM 701 CB ASN A 44 27.269 12.059 11.453 1.00 8.72 C +ATOM 702 CG ASN A 44 26.865 13.523 11.383 1.00 10.65 C +ATOM 703 OD1 ASN A 44 27.475 14.261 10.595 1.00 13.81 O +ATOM 704 ND2 ASN A 44 25.953 13.986 12.242 1.00 10.34 N +ATOM 705 H ASN A 44 29.405 9.903 12.240 1.00 9.81 H +ATOM 706 HA ASN A 44 29.219 12.487 10.960 1.00 8.12 H +ATOM 707 HB2 ASN A 44 26.906 11.553 10.571 1.00 8.67 H +ATOM 708 HB3 ASN A 44 26.735 11.611 12.298 1.00 8.57 H +ATOM 709 HD21 ASN A 44 25.678 14.960 12.222 1.00 10.59 H +ATOM 710 HD22 ASN A 44 25.518 13.320 12.847 1.00 10.86 H +ATOM 711 N THR A 45 29.438 13.580 13.256 1.00 8.39 N +ATOM 712 CA THR A 45 29.822 14.193 14.539 1.00 8.68 C +ATOM 713 C THR A 45 28.821 15.312 14.881 1.00 8.56 C +ATOM 714 O THR A 45 28.516 16.139 14.018 1.00 9.16 O +ATOM 715 CB THR A 45 31.234 14.824 14.507 1.00 10.26 C +ATOM 716 OG1 THR A 45 32.123 13.793 14.091 1.00 11.67 O +ATOM 717 CG2 THR A 45 31.706 15.349 15.862 1.00 11.34 C +ATOM 718 H THR A 45 29.306 14.252 12.511 1.00 9.05 H +ATOM 719 HA THR A 45 29.806 13.452 15.272 1.00 8.64 H +ATOM 720 HB THR A 45 31.245 15.629 13.756 1.00 10.11 H +ATOM 721 HG1 THR A 45 32.171 13.058 14.735 1.00 11.11 H +ATOM 722 HG21 THR A 45 31.454 14.710 16.673 1.00 10.91 H +ATOM 723 HG22 THR A 45 32.811 15.491 15.872 1.00 11.18 H +ATOM 724 HG23 THR A 45 31.258 16.337 16.013 1.00 10.43 H +ATOM 725 N PHE A 46 28.345 15.285 16.086 1.00 7.62 N +ATOM 726 CA PHE A 46 27.506 16.355 16.675 1.00 7.79 C +ATOM 727 C PHE A 46 28.386 17.153 17.714 1.00 8.04 C +ATOM 728 O PHE A 46 29.172 16.576 18.447 1.00 8.49 O +ATOM 729 CB PHE A 46 26.255 15.832 17.366 1.00 8.02 C +ATOM 730 CG PHE A 46 25.273 15.268 16.363 1.00 8.47 C +ATOM 731 CD1 PHE A 46 24.411 16.118 15.698 1.00 10.22 C +ATOM 732 CD2 PHE A 46 25.229 13.916 16.143 1.00 8.79 C +ATOM 733 CE1 PHE A 46 23.518 15.587 14.733 1.00 10.60 C +ATOM 734 CE2 PHE A 46 24.316 13.347 15.269 1.00 10.90 C +ATOM 735 CZ PHE A 46 23.469 14.218 14.549 1.00 10.62 C +ATOM 736 H PHE A 46 28.671 14.614 16.778 1.00 8.35 H +ATOM 737 HA PHE A 46 27.168 16.998 15.947 1.00 7.46 H +ATOM 738 HB2 PHE A 46 26.550 15.078 18.089 1.00 7.69 H +ATOM 739 HB3 PHE A 46 25.814 16.612 17.951 1.00 7.89 H +ATOM 740 HD1 PHE A 46 24.461 17.135 15.839 1.00 9.43 H +ATOM 741 HD2 PHE A 46 25.889 13.258 16.706 1.00 9.35 H +ATOM 742 HE1 PHE A 46 22.861 16.223 14.225 1.00 10.10 H +ATOM 743 HE2 PHE A 46 24.268 12.345 15.082 1.00 10.23 H +ATOM 744 HZ PHE A 46 22.782 13.806 13.857 1.00 11.00 H +ATOM 745 N VAL A 47 28.186 18.468 17.696 1.00 8.13 N +ATOM 746 CA VAL A 47 28.924 19.368 18.598 1.00 7.95 C +ATOM 747 C VAL A 47 27.947 19.953 19.642 1.00 8.02 C +ATOM 748 O VAL A 47 26.953 20.590 19.282 1.00 9.28 O +ATOM 749 CB VAL A 47 29.664 20.411 17.799 1.00 8.87 C +ATOM 750 CG1 VAL A 47 30.491 21.369 18.681 1.00 10.17 C +ATOM 751 CG2 VAL A 47 30.479 19.841 16.631 1.00 9.87 C +ATOM 752 H VAL A 47 27.532 18.888 17.073 1.00 8.51 H +ATOM 753 HA VAL A 47 29.668 18.800 19.120 1.00 8.31 H +ATOM 754 HB VAL A 47 28.853 20.997 17.339 1.00 8.95 H +ATOM 755 HG11 VAL A 47 29.918 21.854 19.428 1.00 10.00 H +ATOM 756 HG12 VAL A 47 31.314 20.856 19.118 1.00 9.70 H +ATOM 757 HG13 VAL A 47 30.951 22.145 18.086 1.00 9.49 H +ATOM 758 HG21 VAL A 47 30.512 18.769 16.617 1.00 9.83 H +ATOM 759 HG22 VAL A 47 30.102 20.173 15.676 1.00 10.02 H +ATOM 760 HG23 VAL A 47 31.507 20.173 16.643 1.00 10.18 H +ATOM 761 N HIS A 48 28.291 19.782 20.897 1.00 7.63 N +ATOM 762 CA HIS A 48 27.462 20.244 22.000 1.00 9.13 C +ATOM 763 C HIS A 48 27.905 21.560 22.613 1.00 10.00 C +ATOM 764 O HIS A 48 28.375 21.602 23.790 1.00 11.67 O +ATOM 765 CB HIS A 48 27.420 19.144 23.067 1.00 8.79 C +ATOM 766 CG HIS A 48 26.946 17.810 22.592 1.00 8.32 C +ATOM 767 ND1 HIS A 48 25.643 17.561 22.425 1.00 12.34 N +ATOM 768 CD2 HIS A 48 27.677 16.689 22.314 1.00 9.89 C +ATOM 769 CE1 HIS A 48 25.579 16.284 22.004 1.00 12.46 C +ATOM 770 NE2 HIS A 48 26.781 15.748 21.899 1.00 10.99 N +ATOM 771 H HIS A 48 29.115 19.250 21.131 1.00 8.10 H +ATOM 772 HA HIS A 48 26.486 20.395 21.644 1.00 9.27 H +ATOM 773 HB2 HIS A 48 28.482 18.996 23.393 1.00 8.79 H +ATOM 774 HB3 HIS A 48 26.908 19.497 23.927 1.00 8.60 H +ATOM 775 HD1 HIS A 48 24.818 18.170 22.555 1.00 11.12 H +ATOM 776 HD2 HIS A 48 28.740 16.511 22.327 1.00 10.38 H +ATOM 777 HE1 HIS A 48 24.643 15.816 21.809 1.00 11.61 H +ATOM 778 HE2 HIS A 48 26.972 14.781 21.657 1.00 10.84 H +ATOM 779 N GLU A 49 27.902 22.567 21.819 1.00 9.98 N +ATOM 780 CA GLU A 49 28.365 23.897 22.126 1.00 9.75 C +ATOM 781 C GLU A 49 27.436 24.895 21.517 1.00 9.85 C +ATOM 782 O GLU A 49 26.593 24.617 20.653 1.00 10.72 O +ATOM 783 CB GLU A 49 29.794 24.120 21.553 1.00 11.40 C +ATOM 784 CG GLU A 49 30.883 23.178 22.072 1.00 12.91 C +ATOM 785 CD GLU A 49 31.266 23.209 23.539 1.00 14.48 C +ATOM 786 OE1 GLU A 49 31.867 22.302 24.089 1.00 13.19 O +ATOM 787 OE2 GLU A 49 30.856 24.274 24.182 1.00 16.33 O +ATOM 788 H GLU A 49 27.577 22.458 20.848 1.00 10.58 H +ATOM 789 HA GLU A 49 28.416 24.031 23.193 1.00 10.34 H +ATOM 790 HB2 GLU A 49 29.714 24.034 20.484 1.00 11.58 H +ATOM 791 HB3 GLU A 49 30.125 25.136 21.783 1.00 11.13 H +ATOM 792 HG2 GLU A 49 30.588 22.156 21.859 1.00 12.84 H +ATOM 793 HG3 GLU A 49 31.816 23.314 21.533 1.00 13.18 H +ATOM 794 N SER A 50 27.571 26.133 21.970 1.00 10.01 N +ATOM 795 CA SER A 50 26.764 27.227 21.378 1.00 10.30 C +ATOM 796 C SER A 50 27.204 27.363 19.883 1.00 9.73 C +ATOM 797 O SER A 50 28.355 27.163 19.508 1.00 10.48 O +ATOM 798 CB ASER A 50 26.905 28.559 22.129 0.67 10.73 C +ATOM 799 CB BSER A 50 27.131 28.503 22.139 0.33 10.91 C +ATOM 800 OG ASER A 50 28.151 29.063 21.898 0.67 10.90 O +ATOM 801 OG BSER A 50 26.724 29.663 21.477 0.33 12.43 O +ATOM 802 H SER A 50 28.264 26.398 22.641 1.00 10.44 H +ATOM 803 HA SER A 50 25.747 27.027 21.429 1.00 10.35 H +ATOM 804 HB2ASER A 50 26.076 29.216 21.836 0.67 10.54 H +ATOM 805 HB2BSER A 50 26.709 28.455 23.154 0.33 10.98 H +ATOM 806 HB3ASER A 50 26.772 28.352 23.198 0.67 10.55 H +ATOM 807 HB3BSER A 50 28.217 28.545 22.246 0.33 10.92 H +ATOM 808 HG ASER A 50 28.173 30.020 21.919 0.67 12.15 H +ATOM 809 HG BSER A 50 27.473 30.239 21.324 0.33 12.07 H +ATOM 810 N LEU A 51 26.228 27.763 19.066 1.00 10.39 N +ATOM 811 CA LEU A 51 26.507 28.033 17.651 1.00 10.90 C +ATOM 812 C LEU A 51 27.524 29.140 17.532 1.00 10.49 C +ATOM 813 O LEU A 51 28.428 29.075 16.695 1.00 10.70 O +ATOM 814 CB LEU A 51 25.223 28.335 16.860 1.00 12.87 C +ATOM 815 CG LEU A 51 25.386 28.635 15.392 1.00 14.39 C +ATOM 816 CD1 LEU A 51 25.930 27.485 14.614 1.00 14.44 C +ATOM 817 CD2 LEU A 51 24.067 29.101 14.795 1.00 15.89 C +ATOM 818 H LEU A 51 25.309 27.954 19.399 1.00 10.71 H +ATOM 819 HA LEU A 51 26.934 27.122 17.247 1.00 10.88 H +ATOM 820 HB2 LEU A 51 24.552 27.468 16.944 1.00 12.79 H +ATOM 821 HB3 LEU A 51 24.721 29.187 17.349 1.00 12.83 H +ATOM 822 HG LEU A 51 26.048 29.505 15.314 1.00 14.30 H +ATOM 823 HD11 LEU A 51 26.869 27.103 14.995 1.00 13.84 H +ATOM 824 HD12 LEU A 51 25.185 26.700 14.573 1.00 14.53 H +ATOM 825 HD13 LEU A 51 26.117 27.826 13.578 1.00 14.27 H +ATOM 826 HD21 LEU A 51 23.279 28.379 14.984 1.00 15.90 H +ATOM 827 HD22 LEU A 51 23.768 30.047 15.289 1.00 15.67 H +ATOM 828 HD23 LEU A 51 24.173 29.272 13.725 1.00 15.70 H +ATOM 829 N ALA A 52 27.433 30.204 18.332 1.00 10.66 N +ATOM 830 CA ALA A 52 28.432 31.269 18.291 1.00 11.00 C +ATOM 831 C ALA A 52 29.837 30.791 18.551 1.00 10.92 C +ATOM 832 O ALA A 52 30.783 31.242 17.852 1.00 12.20 O +ATOM 833 CB ALA A 52 28.032 32.379 19.260 1.00 12.01 C +ATOM 834 H ALA A 52 26.692 30.235 19.012 1.00 11.67 H +ATOM 835 HA ALA A 52 28.389 31.708 17.304 1.00 11.49 H +ATOM 836 HB1 ALA A 52 27.032 32.709 19.023 1.00 11.57 H +ATOM 837 HB2 ALA A 52 28.049 32.005 20.276 1.00 11.24 H +ATOM 838 HB3 ALA A 52 28.731 33.190 19.177 1.00 11.55 H +ATOM 839 N ASP A 53 30.064 29.883 19.507 1.00 10.24 N +ATOM 840 CA ASP A 53 31.347 29.343 19.790 1.00 10.07 C +ATOM 841 C ASP A 53 31.922 28.542 18.578 1.00 9.15 C +ATOM 842 O ASP A 53 33.118 28.556 18.399 1.00 10.51 O +ATOM 843 CB ASP A 53 31.458 28.519 21.059 1.00 11.70 C +ATOM 844 CG ASP A 53 31.366 29.340 22.322 1.00 15.29 C +ATOM 845 OD1 ASP A 53 31.507 30.549 22.326 1.00 18.56 O +ATOM 846 OD2 ASP A 53 31.185 28.695 23.391 1.00 18.77 O +ATOM 847 H ASP A 53 29.268 29.544 20.027 1.00 10.68 H +ATOM 848 HA ASP A 53 32.068 30.144 19.940 1.00 10.03 H +ATOM 849 HB2 ASP A 53 30.651 27.799 21.111 1.00 11.90 H +ATOM 850 HB3 ASP A 53 32.359 27.927 21.087 1.00 11.66 H +ATOM 851 N VAL A 54 31.033 27.840 17.900 1.00 8.38 N +ATOM 852 CA VAL A 54 31.485 27.069 16.731 1.00 8.93 C +ATOM 853 C VAL A 54 31.761 28.015 15.533 1.00 8.92 C +ATOM 854 O VAL A 54 32.750 27.796 14.839 1.00 9.70 O +ATOM 855 CB VAL A 54 30.538 25.912 16.398 1.00 9.20 C +ATOM 856 CG1 VAL A 54 30.859 25.214 15.077 1.00 10.26 C +ATOM 857 CG2 VAL A 54 30.464 24.927 17.558 1.00 10.41 C +ATOM 858 H VAL A 54 30.062 27.857 18.105 1.00 8.51 H +ATOM 859 HA VAL A 54 32.402 26.589 16.996 1.00 8.33 H +ATOM 860 HB VAL A 54 29.558 26.376 16.293 1.00 9.49 H +ATOM 861 HG11 VAL A 54 31.835 24.796 15.048 1.00 9.79 H +ATOM 862 HG12 VAL A 54 30.198 24.371 14.918 1.00 9.88 H +ATOM 863 HG13 VAL A 54 30.749 25.851 14.225 1.00 9.96 H +ATOM 864 HG21 VAL A 54 30.186 25.399 18.485 1.00 9.37 H +ATOM 865 HG22 VAL A 54 29.759 24.138 17.376 1.00 9.64 H +ATOM 866 HG23 VAL A 54 31.426 24.462 17.701 1.00 9.55 H +ATOM 867 N GLN A 55 30.893 28.973 15.356 1.00 9.25 N +ATOM 868 CA GLN A 55 31.136 29.969 14.269 1.00 10.12 C +ATOM 869 C GLN A 55 32.444 30.689 14.462 1.00 10.65 C +ATOM 870 O GLN A 55 33.190 31.009 13.512 1.00 11.35 O +ATOM 871 CB GLN A 55 30.013 30.978 14.176 1.00 11.98 C +ATOM 872 CG GLN A 55 28.721 30.385 13.647 1.00 12.39 C +ATOM 873 CD GLN A 55 27.553 31.357 13.836 1.00 13.70 C +ATOM 874 OE1 GLN A 55 27.493 32.220 14.712 1.00 16.51 O +ATOM 875 NE2 GLN A 55 26.598 31.146 13.024 1.00 14.45 N +ATOM 876 H GLN A 55 30.123 29.124 15.958 1.00 9.49 H +ATOM 877 HA GLN A 55 31.128 29.422 13.360 1.00 10.60 H +ATOM 878 HB2 GLN A 55 29.850 31.350 15.221 1.00 11.67 H +ATOM 879 HB3 GLN A 55 30.328 31.853 13.624 1.00 11.67 H +ATOM 880 HG2 GLN A 55 28.777 30.244 12.573 1.00 12.70 H +ATOM 881 HG3 GLN A 55 28.429 29.441 14.072 1.00 12.40 H +ATOM 882 HE21 GLN A 55 25.738 31.667 12.978 1.00 14.88 H +ATOM 883 HE22 GLN A 55 26.591 30.447 12.278 1.00 15.89 H +ATOM 884 N ALA A 56 32.808 30.961 15.733 1.00 10.96 N +ATOM 885 CA ALA A 56 34.056 31.615 16.074 1.00 11.65 C +ATOM 886 C ALA A 56 35.326 30.895 15.651 1.00 11.33 C +ATOM 887 O ALA A 56 36.395 31.470 15.510 1.00 11.29 O +ATOM 888 CB ALA A 56 34.150 31.899 17.584 1.00 12.49 C +ATOM 889 H ALA A 56 32.197 30.682 16.486 1.00 11.39 H +ATOM 890 HA ALA A 56 34.054 32.597 15.619 1.00 12.08 H +ATOM 891 HB1 ALA A 56 33.173 32.162 17.962 1.00 12.48 H +ATOM 892 HB2 ALA A 56 34.517 31.035 18.100 1.00 12.13 H +ATOM 893 HB3 ALA A 56 34.801 32.746 17.747 1.00 12.33 H +ATOM 894 N VAL A 57 35.231 29.556 15.437 1.00 10.27 N +ATOM 895 CA VAL A 57 36.375 28.767 14.982 1.00 9.75 C +ATOM 896 C VAL A 57 36.923 29.291 13.630 1.00 9.70 C +ATOM 897 O VAL A 57 38.113 29.130 13.380 1.00 10.25 O +ATOM 898 CB VAL A 57 36.038 27.269 15.023 1.00 9.76 C +ATOM 899 CG1 VAL A 57 37.162 26.400 14.476 1.00 10.77 C +ATOM 900 CG2 VAL A 57 35.669 26.824 16.384 1.00 10.34 C +ATOM 901 H VAL A 57 34.348 29.109 15.542 1.00 10.27 H +ATOM 902 HA VAL A 57 37.194 28.829 15.657 1.00 9.67 H +ATOM 903 HB VAL A 57 35.184 27.183 14.344 1.00 10.14 H +ATOM 904 HG11 VAL A 57 38.114 26.659 14.859 1.00 10.29 H +ATOM 905 HG12 VAL A 57 36.999 25.354 14.591 1.00 11.01 H +ATOM 906 HG13 VAL A 57 37.253 26.579 13.410 1.00 10.58 H +ATOM 907 HG21 VAL A 57 34.901 27.408 16.857 1.00 10.13 H +ATOM 908 HG22 VAL A 57 35.297 25.801 16.405 1.00 10.24 H +ATOM 909 HG23 VAL A 57 36.503 26.796 17.082 1.00 10.06 H +ATOM 910 N CYS A 58 36.056 29.892 12.859 1.00 9.87 N +ATOM 911 CA CYS A 58 36.460 30.466 11.561 1.00 11.50 C +ATOM 912 C CYS A 58 37.486 31.587 11.677 1.00 12.58 C +ATOM 913 O CYS A 58 38.068 31.993 10.649 1.00 14.45 O +ATOM 914 CB CYS A 58 35.260 30.882 10.715 1.00 11.76 C +ATOM 915 SG CYS A 58 34.230 29.527 10.215 1.00 11.86 S +ATOM 916 H CYS A 58 35.099 30.019 13.112 1.00 9.88 H +ATOM 917 HA CYS A 58 36.945 29.663 11.018 1.00 11.17 H +ATOM 918 HB2 CYS A 58 34.652 31.611 11.212 1.00 11.75 H +ATOM 919 HB3 CYS A 58 35.632 31.335 9.808 1.00 11.49 H +ATOM 920 N SER A 59 37.684 32.059 12.843 1.00 13.49 N +ATOM 921 CA SER A 59 38.691 33.121 13.147 1.00 15.14 C +ATOM 922 C SER A 59 39.783 32.541 14.047 1.00 14.81 C +ATOM 923 O SER A 59 40.562 33.362 14.656 1.00 15.90 O +ATOM 924 CB SER A 59 37.976 34.327 13.771 1.00 18.12 C +ATOM 925 OG SER A 59 37.556 33.973 15.075 1.00 22.57 O +ATOM 926 H SER A 59 37.228 31.778 13.686 1.00 13.21 H +ATOM 927 HA SER A 59 39.098 33.454 12.226 1.00 15.46 H +ATOM 928 HB2 SER A 59 38.676 35.170 13.821 1.00 18.42 H +ATOM 929 HB3 SER A 59 37.123 34.620 13.191 1.00 17.93 H +ATOM 930 HG SER A 59 36.673 34.353 15.209 1.00 21.80 H +ATOM 931 N GLN A 60 39.971 31.272 14.131 1.00 13.71 N +ATOM 932 CA GLN A 60 40.942 30.596 14.995 1.00 13.13 C +ATOM 933 C GLN A 60 42.149 30.066 14.218 1.00 13.75 C +ATOM 934 O GLN A 60 42.587 30.826 13.279 1.00 15.06 O +ATOM 935 CB GLN A 60 40.266 29.685 15.983 1.00 11.26 C +ATOM 936 CG GLN A 60 39.365 30.497 16.889 1.00 12.55 C +ATOM 937 CD GLN A 60 38.622 29.667 17.900 1.00 12.52 C +ATOM 938 OE1 GLN A 60 38.886 28.520 18.186 1.00 14.11 O +ATOM 939 NE2 GLN A 60 37.596 30.287 18.420 1.00 14.29 N +ATOM 940 H GLN A 60 39.332 30.645 13.635 1.00 13.71 H +ATOM 941 HA GLN A 60 41.337 31.398 15.648 1.00 12.92 H +ATOM 942 HB2 GLN A 60 39.705 28.890 15.508 1.00 11.78 H +ATOM 943 HB3 GLN A 60 41.009 29.199 16.631 1.00 11.68 H +ATOM 944 HG2 GLN A 60 39.926 31.248 17.415 1.00 11.85 H +ATOM 945 HG3 GLN A 60 38.633 31.063 16.321 1.00 12.01 H +ATOM 946 HE21 GLN A 60 36.988 29.864 19.110 1.00 14.25 H +ATOM 947 HE22 GLN A 60 37.328 31.239 18.213 1.00 15.18 H +ATOM 948 N LYS A 61 42.688 28.956 14.474 1.00 14.10 N +ATOM 949 CA LYS A 61 43.934 28.481 13.811 1.00 15.68 C +ATOM 950 C LYS A 61 43.725 27.978 12.415 1.00 15.12 C +ATOM 951 O LYS A 61 43.120 26.929 12.277 1.00 15.69 O +ATOM 952 CB ALYS A 61 44.560 27.407 14.692 0.50 18.32 C +ATOM 953 CB BLYS A 61 44.664 27.451 14.656 0.50 16.98 C +ATOM 954 CG ALYS A 61 45.981 26.971 14.334 0.50 21.14 C +ATOM 955 CG BLYS A 61 46.008 26.927 14.158 0.50 18.71 C +ATOM 956 CD ALYS A 61 46.619 26.060 15.372 0.50 23.46 C +ATOM 957 CD BLYS A 61 47.136 27.948 14.087 0.50 20.06 C +ATOM 958 CE ALYS A 61 48.139 26.162 15.397 0.50 25.72 C +ATOM 959 CE BLYS A 61 48.424 27.320 13.563 0.50 20.64 C +ATOM 960 NZ ALYS A 61 48.781 25.606 16.615 0.50 27.05 N +ATOM 961 NZ BLYS A 61 49.509 28.299 13.409 0.50 21.58 N +ATOM 962 H LYS A 61 42.375 28.372 15.233 1.00 14.09 H +ATOM 963 HA LYS A 61 44.598 29.337 13.786 1.00 15.93 H +ATOM 964 HB2ALYS A 61 44.570 27.765 15.729 0.50 18.43 H +ATOM 965 HB2BLYS A 61 44.817 27.865 15.665 0.50 17.14 H +ATOM 966 HB3ALYS A 61 43.899 26.530 14.656 0.50 18.35 H +ATOM 967 HB3BLYS A 61 43.974 26.592 14.762 0.50 17.07 H +ATOM 968 HG2ALYS A 61 45.977 26.454 13.354 0.50 21.13 H +ATOM 969 HG2BLYS A 61 46.329 26.076 14.798 0.50 18.64 H +ATOM 970 HG3ALYS A 61 46.604 27.855 14.182 0.50 21.14 H +ATOM 971 HG3BLYS A 61 45.905 26.486 13.160 0.50 18.71 H +ATOM 972 HD2ALYS A 61 46.249 26.295 16.364 0.50 23.45 H +ATOM 973 HD2BLYS A 61 46.870 28.760 13.424 0.50 20.03 H +ATOM 974 HD3ALYS A 61 46.351 25.020 15.146 0.50 23.41 H +ATOM 975 HD3BLYS A 61 47.330 28.360 15.080 0.50 19.96 H +ATOM 976 HE2ALYS A 61 48.575 25.671 14.534 0.50 25.61 H +ATOM 977 HE2BLYS A 61 48.766 26.531 14.224 0.50 20.65 H +ATOM 978 HE3ALYS A 61 48.426 27.225 15.385 0.50 25.57 H +ATOM 979 HE3BLYS A 61 48.235 26.895 12.572 0.50 20.70 H +ATOM 980 HZ1ALYS A 61 48.181 25.652 17.427 0.50 28.40 H +ATOM 981 HZ1BLYS A 61 49.492 29.017 14.144 0.50 21.47 H +ATOM 982 HZ2ALYS A 61 49.096 24.647 16.426 0.50 27.21 H +ATOM 983 HZ2BLYS A 61 50.442 27.858 13.494 0.50 21.47 H +ATOM 984 HZ3ALYS A 61 49.630 26.141 16.863 0.50 27.06 H +ATOM 985 HZ3BLYS A 61 49.489 28.718 12.482 0.50 21.50 H +ATOM 986 N ASN A 62 44.271 28.645 11.445 1.00 14.50 N +ATOM 987 CA ASN A 62 44.181 28.190 10.053 1.00 15.69 C +ATOM 988 C ASN A 62 45.037 26.972 9.900 1.00 15.84 C +ATOM 989 O ASN A 62 46.221 26.889 10.344 1.00 16.77 O +ATOM 990 CB ASN A 62 44.462 29.337 9.065 1.00 18.58 C +ATOM 991 CG ASN A 62 44.416 28.893 7.600 1.00 21.04 C +ATOM 992 OD1 ASN A 62 45.435 28.921 6.870 1.00 24.34 O +ATOM 993 ND2 ASN A 62 43.267 28.410 7.110 1.00 18.96 N +ATOM 994 H ASN A 62 44.800 29.491 11.599 1.00 15.72 H +ATOM 995 HA ASN A 62 43.155 27.982 9.847 1.00 15.77 H +ATOM 996 HB2 ASN A 62 43.803 30.175 9.216 1.00 18.40 H +ATOM 997 HB3 ASN A 62 45.466 29.712 9.273 1.00 18.67 H +ATOM 998 HD21 ASN A 62 42.459 28.378 7.726 1.00 19.10 H +ATOM 999 HD22 ASN A 62 43.186 28.089 6.158 1.00 19.34 H +ATOM 1000 N VAL A 63 44.494 25.897 9.251 1.00 14.02 N +ATOM 1001 CA VAL A 63 45.102 24.621 9.008 1.00 14.10 C +ATOM 1002 C VAL A 63 44.563 24.044 7.672 1.00 13.70 C +ATOM 1003 O VAL A 63 43.508 24.412 7.164 1.00 14.92 O +ATOM 1004 CB VAL A 63 44.948 23.633 10.169 1.00 15.26 C +ATOM 1005 CG1 VAL A 63 45.476 24.186 11.482 1.00 18.30 C +ATOM 1006 CG2 VAL A 63 43.548 23.139 10.416 1.00 15.37 C +ATOM 1007 H VAL A 63 43.534 26.029 8.939 1.00 14.37 H +ATOM 1008 HA VAL A 63 46.165 24.711 8.876 1.00 14.58 H +ATOM 1009 HB VAL A 63 45.560 22.760 9.892 1.00 15.45 H +ATOM 1010 HG11 VAL A 63 46.468 24.579 11.363 1.00 17.69 H +ATOM 1011 HG12 VAL A 63 44.863 24.992 11.866 1.00 18.02 H +ATOM 1012 HG13 VAL A 63 45.510 23.438 12.242 1.00 18.22 H +ATOM 1013 HG21 VAL A 63 42.832 23.922 10.533 1.00 15.21 H +ATOM 1014 HG22 VAL A 63 43.210 22.497 9.609 1.00 15.17 H +ATOM 1015 HG23 VAL A 63 43.495 22.520 11.305 1.00 15.19 H +ATOM 1016 N ALA A 64 45.388 23.205 7.082 1.00 12.88 N +ATOM 1017 CA ALA A 64 44.964 22.539 5.828 1.00 11.64 C +ATOM 1018 C ALA A 64 43.908 21.503 6.231 1.00 11.24 C +ATOM 1019 O ALA A 64 43.988 20.783 7.269 1.00 12.55 O +ATOM 1020 CB ALA A 64 46.113 21.978 5.023 1.00 12.25 C +ATOM 1021 H ALA A 64 46.241 22.894 7.501 1.00 13.78 H +ATOM 1022 HA ALA A 64 44.480 23.283 5.217 1.00 11.92 H +ATOM 1023 HB1 ALA A 64 46.669 21.239 5.562 1.00 11.89 H +ATOM 1024 HB2 ALA A 64 45.742 21.482 4.119 1.00 12.00 H +ATOM 1025 HB3 ALA A 64 46.773 22.769 4.687 1.00 11.65 H +ATOM 1026 N CYS A 65 42.843 21.414 5.452 1.00 9.61 N +ATOM 1027 CA CYS A 65 41.807 20.378 5.589 1.00 9.87 C +ATOM 1028 C CYS A 65 42.471 19.028 5.164 1.00 10.32 C +ATOM 1029 O CYS A 65 43.515 19.012 4.494 1.00 10.77 O +ATOM 1030 CB CYS A 65 40.654 20.633 4.615 1.00 9.94 C +ATOM 1031 SG CYS A 65 39.937 22.300 4.744 1.00 11.68 S +ATOM 1032 H CYS A 65 42.804 21.948 4.592 1.00 10.96 H +ATOM 1033 HA CYS A 65 41.452 20.305 6.561 1.00 9.73 H +ATOM 1034 HB2 CYS A 65 41.007 20.551 3.600 1.00 10.36 H +ATOM 1035 HB3 CYS A 65 39.864 19.938 4.763 1.00 10.05 H +ATOM 1036 N LYS A 66 41.805 17.928 5.496 1.00 10.38 N +ATOM 1037 CA LYS A 66 42.298 16.607 5.164 1.00 13.03 C +ATOM 1038 C LYS A 66 42.539 16.465 3.649 1.00 13.19 C +ATOM 1039 O LYS A 66 43.487 15.777 3.295 1.00 14.17 O +ATOM 1040 CB LYS A 66 41.383 15.444 5.490 1.00 18.59 C +ATOM 1041 CG LYS A 66 41.242 15.203 6.976 1.00 24.50 C +ATOM 1042 CD LYS A 66 40.125 14.090 7.169 1.00 28.16 C +ATOM 1043 CE LYS A 66 40.085 13.618 8.591 1.00 30.89 C +ATOM 1044 NZ LYS A 66 38.666 13.241 9.018 1.00 32.86 N +ATOM 1045 H LYS A 66 40.974 17.982 6.024 1.00 10.72 H +ATOM 1046 HA LYS A 66 43.224 16.426 5.678 1.00 13.01 H +ATOM 1047 HB2 LYS A 66 40.394 15.582 5.050 1.00 18.45 H +ATOM 1048 HB3 LYS A 66 41.830 14.531 5.036 1.00 18.47 H +ATOM 1049 HG2 LYS A 66 42.164 14.833 7.417 1.00 24.32 H +ATOM 1050 HG3 LYS A 66 40.899 16.062 7.519 1.00 24.19 H +ATOM 1051 HD2 LYS A 66 39.188 14.501 6.850 1.00 27.90 H +ATOM 1052 HD3 LYS A 66 40.408 13.255 6.514 1.00 28.04 H +ATOM 1053 HE2 LYS A 66 40.677 12.705 8.718 1.00 30.96 H +ATOM 1054 HE3 LYS A 66 40.422 14.352 9.303 1.00 31.03 H +ATOM 1055 HZ1 LYS A 66 38.001 13.971 8.775 1.00 30.36 H +ATOM 1056 HZ2 LYS A 66 38.402 12.395 8.529 1.00 32.52 H +ATOM 1057 HZ3 LYS A 66 38.661 13.130 10.032 1.00 32.46 H +ATOM 1058 N ASN A 67 41.685 17.115 2.826 1.00 12.34 N +ATOM 1059 CA ASN A 67 41.804 17.034 1.362 1.00 13.31 C +ATOM 1060 C ASN A 67 42.782 18.037 0.746 1.00 13.07 C +ATOM 1061 O ASN A 67 42.943 18.115 -0.517 1.00 14.97 O +ATOM 1062 CB AASN A 67 40.424 17.182 0.717 0.67 14.22 C +ATOM 1063 CB BASN A 67 40.446 16.802 0.689 0.33 14.78 C +ATOM 1064 CG AASN A 67 39.923 18.632 0.639 0.67 14.84 C +ATOM 1065 CG BASN A 67 39.870 15.411 0.922 0.33 15.78 C +ATOM 1066 OD1AASN A 67 40.325 19.587 1.347 0.67 13.19 O +ATOM 1067 OD1BASN A 67 40.547 14.406 1.278 0.33 17.02 O +ATOM 1068 ND2AASN A 67 39.041 18.870 -0.362 0.67 15.90 N +ATOM 1069 ND2BASN A 67 38.567 15.293 0.719 0.33 17.15 N +ATOM 1070 H ASN A 67 40.944 17.646 3.208 1.00 13.45 H +ATOM 1071 HA ASN A 67 42.186 16.059 1.110 1.00 13.76 H +ATOM 1072 HB2AASN A 67 40.465 16.789 -0.306 0.67 14.26 H +ATOM 1073 HB2BASN A 67 39.733 17.531 1.051 0.33 14.69 H +ATOM 1074 HB3AASN A 67 39.688 16.586 1.226 0.67 14.17 H +ATOM 1075 HB3BASN A 67 40.535 16.963 -0.386 0.33 14.76 H +ATOM 1076 HD21AASN A 67 38.739 18.090 -0.957 0.67 16.83 H +ATOM 1077 HD21BASN A 67 38.004 16.086 0.429 0.33 16.73 H +ATOM 1078 HD22AASN A 67 38.643 19.750 -0.550 0.67 15.87 H +ATOM 1079 HD22BASN A 67 38.081 14.392 0.846 0.33 16.64 H +ATOM 1080 N GLY A 68 43.430 18.832 1.596 1.00 11.96 N +ATOM 1081 CA GLY A 68 44.403 19.789 1.119 1.00 11.56 C +ATOM 1082 C GLY A 68 43.936 21.202 1.006 1.00 11.36 C +ATOM 1083 O GLY A 68 44.775 22.120 0.898 1.00 12.73 O +ATOM 1084 H GLY A 68 43.294 18.767 2.571 1.00 12.43 H +ATOM 1085 HA2 GLY A 68 45.270 19.758 1.770 1.00 11.72 H +ATOM 1086 HA3 GLY A 68 44.780 19.423 0.139 1.00 11.54 H +ATOM 1087 N GLN A 69 42.633 21.426 1.047 1.00 11.34 N +ATOM 1088 CA GLN A 69 42.153 22.846 0.966 1.00 11.96 C +ATOM 1089 C GLN A 69 42.693 23.661 2.166 1.00 11.52 C +ATOM 1090 O GLN A 69 42.932 23.082 3.225 1.00 12.62 O +ATOM 1091 CB GLN A 69 40.629 22.899 1.040 1.00 13.20 C +ATOM 1092 CG GLN A 69 39.954 22.420 -0.175 1.00 15.25 C +ATOM 1093 CD GLN A 69 38.438 22.369 -0.019 1.00 18.36 C +ATOM 1094 OE1 GLN A 69 37.885 21.511 -0.732 1.00 20.07 O +ATOM 1095 NE2 GLN A 69 37.749 23.089 0.915 1.00 17.86 N +ATOM 1096 H GLN A 69 41.971 20.705 1.154 1.00 11.56 H +ATOM 1097 HA GLN A 69 42.448 23.264 0.049 1.00 12.34 H +ATOM 1098 HB2 GLN A 69 40.318 22.397 1.957 1.00 12.99 H +ATOM 1099 HB3 GLN A 69 40.397 23.987 1.182 1.00 13.58 H +ATOM 1100 HG2 GLN A 69 40.206 23.016 -1.068 1.00 15.55 H +ATOM 1101 HG3 GLN A 69 40.245 21.407 -0.459 1.00 15.04 H +ATOM 1102 HE21 GLN A 69 38.291 23.722 1.452 1.00 17.73 H +ATOM 1103 HE22 GLN A 69 36.791 22.984 0.977 1.00 17.98 H +ATOM 1104 N THR A 70 42.818 24.944 1.999 1.00 10.48 N +ATOM 1105 CA THR A 70 43.368 25.782 3.031 1.00 11.30 C +ATOM 1106 C THR A 70 42.407 26.676 3.746 1.00 12.40 C +ATOM 1107 O THR A 70 42.827 27.606 4.458 1.00 14.53 O +ATOM 1108 CB THR A 70 44.598 26.477 2.427 1.00 12.92 C +ATOM 1109 OG1 THR A 70 44.175 27.192 1.308 1.00 13.81 O +ATOM 1110 CG2 THR A 70 45.753 25.579 2.056 1.00 14.02 C +ATOM 1111 H THR A 70 42.632 25.377 1.103 1.00 11.26 H +ATOM 1112 HA THR A 70 43.810 25.123 3.789 1.00 11.80 H +ATOM 1113 HB THR A 70 44.965 27.191 3.210 1.00 13.29 H +ATOM 1114 HG1 THR A 70 43.624 27.977 1.551 1.00 12.55 H +ATOM 1115 HG21 THR A 70 45.486 24.523 2.052 1.00 13.65 H +ATOM 1116 HG22 THR A 70 46.145 25.861 1.091 1.00 13.56 H +ATOM 1117 HG23 THR A 70 46.559 25.669 2.831 1.00 13.64 H +ATOM 1118 N ASN A 71 41.115 26.396 3.635 1.00 11.58 N +ATOM 1119 CA ASN A 71 40.058 27.129 4.337 1.00 10.88 C +ATOM 1120 C ASN A 71 39.554 26.410 5.607 1.00 10.90 C +ATOM 1121 O ASN A 71 38.428 26.663 5.978 1.00 11.01 O +ATOM 1122 CB ASN A 71 38.939 27.564 3.388 1.00 12.00 C +ATOM 1123 CG ASN A 71 38.169 26.409 2.824 1.00 13.21 C +ATOM 1124 OD1 ASN A 71 38.746 25.363 2.496 1.00 13.61 O +ATOM 1125 ND2 ASN A 71 36.845 26.568 2.742 1.00 13.76 N +ATOM 1126 H ASN A 71 40.815 25.610 3.080 1.00 12.24 H +ATOM 1127 HA ASN A 71 40.441 28.082 4.649 1.00 10.90 H +ATOM 1128 HB2 ASN A 71 38.275 28.231 3.948 1.00 11.93 H +ATOM 1129 HB3 ASN A 71 39.337 28.156 2.572 1.00 11.84 H +ATOM 1130 HD21 ASN A 71 36.407 27.433 3.025 1.00 13.01 H +ATOM 1131 HD22 ASN A 71 36.269 25.809 2.363 1.00 14.38 H +ATOM 1132 N CYS A 72 40.418 25.575 6.191 1.00 10.23 N +ATOM 1133 CA CYS A 72 40.050 24.898 7.409 1.00 9.57 C +ATOM 1134 C CYS A 72 40.676 25.688 8.624 1.00 10.33 C +ATOM 1135 O CYS A 72 41.674 26.414 8.452 1.00 10.32 O +ATOM 1136 CB CYS A 72 40.448 23.495 7.421 1.00 10.08 C +ATOM 1137 SG CYS A 72 39.251 22.332 6.591 1.00 11.82 S +ATOM 1138 H CYS A 72 41.331 25.430 5.829 1.00 10.78 H +ATOM 1139 HA CYS A 72 39.014 25.002 7.499 1.00 9.63 H +ATOM 1140 HB2 CYS A 72 41.362 23.315 6.879 1.00 9.83 H +ATOM 1141 HB3 CYS A 72 40.567 23.058 8.393 1.00 10.12 H +ATOM 1142 N TYR A 73 39.982 25.480 9.723 1.00 9.78 N +ATOM 1143 CA TYR A 73 40.319 26.124 10.998 1.00 10.52 C +ATOM 1144 C TYR A 73 40.142 25.152 12.141 1.00 10.60 C +ATOM 1145 O TYR A 73 39.126 24.457 12.193 1.00 10.04 O +ATOM 1146 CB TYR A 73 39.489 27.392 11.283 1.00 11.63 C +ATOM 1147 CG TYR A 73 39.746 28.438 10.230 1.00 12.38 C +ATOM 1148 CD1 TYR A 73 40.709 29.432 10.448 1.00 13.67 C +ATOM 1149 CD2 TYR A 73 39.055 28.409 9.028 1.00 12.78 C +ATOM 1150 CE1 TYR A 73 40.965 30.356 9.418 1.00 14.92 C +ATOM 1151 CE2 TYR A 73 39.335 29.286 7.987 1.00 15.63 C +ATOM 1152 CZ TYR A 73 40.312 30.244 8.212 1.00 16.41 C +ATOM 1153 OH TYR A 73 40.507 31.152 7.162 1.00 20.81 O +ATOM 1154 H TYR A 73 39.185 24.888 9.758 1.00 10.21 H +ATOM 1155 HA TYR A 73 41.306 26.458 10.883 1.00 10.61 H +ATOM 1156 HB2 TYR A 73 38.443 27.159 11.382 1.00 11.40 H +ATOM 1157 HB3 TYR A 73 39.840 27.745 12.254 1.00 11.87 H +ATOM 1158 HD1 TYR A 73 41.260 29.490 11.364 1.00 13.58 H +ATOM 1159 HD2 TYR A 73 38.331 27.606 8.837 1.00 13.48 H +ATOM 1160 HE1 TYR A 73 41.713 31.125 9.561 1.00 15.48 H +ATOM 1161 HE2 TYR A 73 38.800 29.241 7.045 1.00 15.19 H +ATOM 1162 HH TYR A 73 40.712 30.667 6.329 1.00 19.75 H +ATOM 1163 N GLN A 74 41.097 25.151 13.050 1.00 10.93 N +ATOM 1164 CA GLN A 74 41.097 24.306 14.281 1.00 12.00 C +ATOM 1165 C GLN A 74 40.777 25.152 15.504 1.00 11.86 C +ATOM 1166 O GLN A 74 41.358 26.244 15.701 1.00 12.34 O +ATOM 1167 CB GLN A 74 42.417 23.612 14.499 1.00 14.42 C +ATOM 1168 CG GLN A 74 42.449 22.690 15.697 1.00 17.24 C +ATOM 1169 CD GLN A 74 43.837 22.117 15.845 1.00 22.30 C +ATOM 1170 OE1 GLN A 74 44.371 21.550 14.930 1.00 25.92 O +ATOM 1171 NE2 GLN A 74 44.412 22.377 16.978 1.00 25.98 N +ATOM 1172 H GLN A 74 41.888 25.763 12.982 1.00 11.41 H +ATOM 1173 HA GLN A 74 40.369 23.563 14.119 1.00 12.36 H +ATOM 1174 HB2 GLN A 74 42.680 23.011 13.602 1.00 14.35 H +ATOM 1175 HB3 GLN A 74 43.197 24.378 14.585 1.00 14.53 H +ATOM 1176 HG2 GLN A 74 42.247 23.210 16.609 1.00 17.41 H +ATOM 1177 HG3 GLN A 74 41.746 21.864 15.612 1.00 17.52 H +ATOM 1178 HE21 GLN A 74 43.955 22.898 17.733 1.00 24.38 H +ATOM 1179 HE22 GLN A 74 45.359 22.067 17.180 1.00 24.59 H +ATOM 1180 N SER A 75 39.870 24.618 16.317 1.00 11.01 N +ATOM 1181 CA SER A 75 39.482 25.382 17.498 1.00 11.51 C +ATOM 1182 C SER A 75 40.687 25.418 18.488 1.00 12.02 C +ATOM 1183 O SER A 75 41.421 24.451 18.663 1.00 12.38 O +ATOM 1184 CB SER A 75 38.269 24.744 18.170 1.00 10.73 C +ATOM 1185 OG SER A 75 38.546 23.401 18.554 1.00 11.01 O +ATOM 1186 H SER A 75 39.433 23.753 16.140 1.00 11.33 H +ATOM 1187 HA SER A 75 39.202 26.337 17.184 1.00 11.25 H +ATOM 1188 HB2 SER A 75 37.902 25.344 18.979 1.00 10.70 H +ATOM 1189 HB3 SER A 75 37.478 24.690 17.411 1.00 10.75 H +ATOM 1190 HG SER A 75 37.888 23.151 19.208 1.00 10.98 H +ATOM 1191 N TYR A 76 40.761 26.572 19.147 1.00 13.63 N +ATOM 1192 CA TYR A 76 41.799 26.723 20.204 1.00 15.12 C +ATOM 1193 C TYR A 76 41.482 25.826 21.398 1.00 16.36 C +ATOM 1194 O TYR A 76 42.453 25.328 21.997 1.00 18.50 O +ATOM 1195 CB TYR A 76 41.943 28.194 20.596 1.00 17.35 C +ATOM 1196 CG TYR A 76 42.514 29.130 19.561 1.00 19.30 C +ATOM 1197 CD1 TYR A 76 43.653 28.791 18.846 1.00 21.62 C +ATOM 1198 CD2 TYR A 76 41.982 30.392 19.355 1.00 21.91 C +ATOM 1199 CE1 TYR A 76 44.196 29.624 17.885 1.00 22.93 C +ATOM 1200 CE2 TYR A 76 42.524 31.271 18.410 1.00 22.30 C +ATOM 1201 CZ TYR A 76 43.622 30.860 17.680 1.00 23.41 C +ATOM 1202 OH TYR A 76 44.177 31.710 16.730 1.00 25.85 O +ATOM 1203 H TYR A 76 40.129 27.323 19.033 1.00 13.28 H +ATOM 1204 HA TYR A 76 42.725 26.364 19.810 1.00 14.99 H +ATOM 1205 HB2 TYR A 76 40.951 28.558 20.914 1.00 17.06 H +ATOM 1206 HB3 TYR A 76 42.580 28.219 21.481 1.00 17.57 H +ATOM 1207 HD1 TYR A 76 44.124 27.802 18.988 1.00 21.52 H +ATOM 1208 HD2 TYR A 76 41.097 30.710 19.915 1.00 21.39 H +ATOM 1209 HE1 TYR A 76 45.082 29.308 17.324 1.00 22.72 H +ATOM 1210 HE2 TYR A 76 42.088 32.239 18.216 1.00 22.33 H +ATOM 1211 HH TYR A 76 44.138 32.651 17.001 1.00 25.66 H +ATOM 1212 N SER A 77 40.255 25.667 21.735 1.00 16.15 N +ATOM 1213 CA SER A 77 39.785 24.858 22.852 1.00 16.98 C +ATOM 1214 C SER A 77 39.193 23.510 22.371 1.00 15.96 C +ATOM 1215 O SER A 77 38.747 23.411 21.270 1.00 14.48 O +ATOM 1216 CB ASER A 77 38.807 25.667 23.688 0.67 20.72 C +ATOM 1217 CB BSER A 77 38.616 25.531 23.575 0.33 17.86 C +ATOM 1218 OG ASER A 77 39.605 26.691 24.356 0.67 24.78 O +ATOM 1219 OG BSER A 77 38.605 26.933 23.526 0.33 19.02 O +ATOM 1220 H SER A 77 39.505 26.121 21.205 1.00 16.92 H +ATOM 1221 HA SER A 77 40.559 24.635 23.537 1.00 17.56 H +ATOM 1222 HB2ASER A 77 38.036 26.133 23.095 0.67 20.83 H +ATOM 1223 HB2BSER A 77 37.648 25.157 23.198 0.33 17.96 H +ATOM 1224 HB3ASER A 77 38.372 25.056 24.460 0.67 20.78 H +ATOM 1225 HB3BSER A 77 38.664 25.225 24.627 0.33 17.95 H +ATOM 1226 HG ASER A 77 39.985 26.260 25.126 0.67 26.84 H +ATOM 1227 HG BSER A 77 38.125 27.226 22.749 0.33 18.90 H +ATOM 1228 N THR A 78 39.153 22.605 23.311 1.00 15.29 N +ATOM 1229 CA THR A 78 38.469 21.287 23.086 1.00 15.36 C +ATOM 1230 C THR A 78 36.975 21.650 23.282 1.00 14.46 C +ATOM 1231 O THR A 78 36.521 22.583 23.955 1.00 14.60 O +ATOM 1232 CB THR A 78 38.884 20.139 23.989 1.00 17.44 C +ATOM 1233 OG1 THR A 78 38.578 20.542 25.296 1.00 18.98 O +ATOM 1234 CG2 THR A 78 40.340 19.741 23.922 1.00 18.49 C +ATOM 1235 H THR A 78 39.464 22.748 24.254 1.00 16.03 H +ATOM 1236 HA THR A 78 38.627 20.999 22.070 1.00 15.39 H +ATOM 1237 HB THR A 78 38.248 19.250 23.735 1.00 17.62 H +ATOM 1238 HG1 THR A 78 38.652 19.780 25.933 1.00 18.96 H +ATOM 1239 HG21 THR A 78 40.991 20.554 24.162 1.00 18.21 H +ATOM 1240 HG22 THR A 78 40.511 18.913 24.667 1.00 18.38 H +ATOM 1241 HG23 THR A 78 40.599 19.318 22.956 1.00 18.16 H +ATOM 1242 N MET A 79 36.145 20.823 22.607 1.00 12.75 N +ATOM 1243 CA MET A 79 34.698 20.950 22.639 1.00 11.56 C +ATOM 1244 C MET A 79 34.049 19.628 22.950 1.00 10.26 C +ATOM 1245 O MET A 79 34.683 18.617 22.643 1.00 11.76 O +ATOM 1246 CB MET A 79 34.186 21.464 21.244 1.00 10.37 C +ATOM 1247 CG MET A 79 34.658 22.904 21.064 1.00 12.31 C +ATOM 1248 SD MET A 79 33.873 23.617 19.602 1.00 15.22 S +ATOM 1249 CE MET A 79 34.318 25.304 19.823 1.00 17.50 C +ATOM 1250 H MET A 79 36.521 20.074 22.047 1.00 13.29 H +ATOM 1251 HA MET A 79 34.377 21.705 23.307 1.00 11.44 H +ATOM 1252 HB2 MET A 79 34.663 20.864 20.479 1.00 10.46 H +ATOM 1253 HB3 MET A 79 33.139 21.387 21.202 1.00 10.44 H +ATOM 1254 HG2 MET A 79 34.302 23.609 21.813 1.00 11.85 H +ATOM 1255 HG3 MET A 79 35.710 22.968 20.890 1.00 12.23 H +ATOM 1256 HE1 MET A 79 35.343 25.307 20.204 1.00 16.99 H +ATOM 1257 HE2 MET A 79 34.298 25.770 18.846 1.00 17.35 H +ATOM 1258 HE3 MET A 79 33.633 25.733 20.540 1.00 16.91 H +ATOM 1259 N SER A 80 32.873 19.640 23.518 1.00 9.94 N +ATOM 1260 CA SER A 80 32.121 18.409 23.789 1.00 9.06 C +ATOM 1261 C SER A 80 31.486 17.946 22.435 1.00 9.47 C +ATOM 1262 O SER A 80 30.748 18.726 21.810 1.00 9.65 O +ATOM 1263 CB SER A 80 31.018 18.733 24.781 1.00 9.74 C +ATOM 1264 OG SER A 80 30.293 17.535 24.924 1.00 12.09 O +ATOM 1265 H SER A 80 32.395 20.503 23.709 1.00 10.58 H +ATOM 1266 HA SER A 80 32.729 17.646 24.164 1.00 9.21 H +ATOM 1267 HB2 SER A 80 31.465 19.067 25.723 1.00 9.78 H +ATOM 1268 HB3 SER A 80 30.365 19.506 24.423 1.00 9.38 H +ATOM 1269 HG SER A 80 29.377 17.796 25.079 1.00 11.29 H +ATOM 1270 N ILE A 81 31.862 16.763 22.066 1.00 9.09 N +ATOM 1271 CA ILE A 81 31.354 16.194 20.779 1.00 9.30 C +ATOM 1272 C ILE A 81 30.840 14.770 21.012 1.00 9.49 C +ATOM 1273 O ILE A 81 31.181 14.032 21.953 1.00 10.12 O +ATOM 1274 CB ILE A 81 32.395 16.188 19.680 1.00 10.30 C +ATOM 1275 CG1 ILE A 81 33.576 15.297 19.986 1.00 11.60 C +ATOM 1276 CG2 ILE A 81 32.842 17.634 19.305 1.00 10.84 C +ATOM 1277 CD1 ILE A 81 34.485 15.061 18.767 1.00 14.25 C +ATOM 1278 H ILE A 81 32.471 16.176 22.580 1.00 9.54 H +ATOM 1279 HA ILE A 81 30.556 16.829 20.471 1.00 9.17 H +ATOM 1280 HB ILE A 81 31.886 15.821 18.777 1.00 10.51 H +ATOM 1281 HG12 ILE A 81 34.193 15.798 20.739 1.00 11.78 H +ATOM 1282 HG13 ILE A 81 33.302 14.324 20.325 1.00 11.48 H +ATOM 1283 HG21 ILE A 81 31.960 18.253 19.219 1.00 10.69 H +ATOM 1284 HG22 ILE A 81 33.489 17.980 20.111 1.00 10.79 H +ATOM 1285 HG23 ILE A 81 33.374 17.608 18.367 1.00 10.44 H +ATOM 1286 HD11 ILE A 81 33.867 14.852 17.882 1.00 14.07 H +ATOM 1287 HD12 ILE A 81 35.082 15.968 18.628 1.00 13.69 H +ATOM 1288 HD13 ILE A 81 35.127 14.218 19.014 1.00 14.10 H +ATOM 1289 N THR A 82 29.978 14.351 20.061 1.00 8.05 N +ATOM 1290 CA THR A 82 29.454 12.967 20.011 1.00 8.47 C +ATOM 1291 C THR A 82 29.835 12.406 18.601 1.00 9.42 C +ATOM 1292 O THR A 82 29.450 13.050 17.608 1.00 10.11 O +ATOM 1293 CB THR A 82 27.984 12.813 20.247 1.00 8.38 C +ATOM 1294 OG1 THR A 82 27.674 13.294 21.584 1.00 10.61 O +ATOM 1295 CG2 THR A 82 27.510 11.393 20.178 1.00 9.78 C +ATOM 1296 H THR A 82 29.752 14.936 19.278 1.00 8.86 H +ATOM 1297 HA THR A 82 29.970 12.382 20.743 1.00 8.66 H +ATOM 1298 HB THR A 82 27.407 13.445 19.545 1.00 8.47 H +ATOM 1299 HG1 THR A 82 28.105 12.780 22.278 1.00 10.70 H +ATOM 1300 HG21 THR A 82 28.133 10.744 20.800 1.00 9.67 H +ATOM 1301 HG22 THR A 82 26.492 11.279 20.568 1.00 9.39 H +ATOM 1302 HG23 THR A 82 27.549 11.036 19.157 1.00 9.23 H +ATOM 1303 N ASP A 83 30.480 11.296 18.586 1.00 9.16 N +ATOM 1304 CA ASP A 83 30.802 10.613 17.349 1.00 10.63 C +ATOM 1305 C ASP A 83 29.774 9.502 17.129 1.00 9.53 C +ATOM 1306 O ASP A 83 29.473 8.760 18.068 1.00 9.99 O +ATOM 1307 CB AASP A 83 32.207 9.993 17.426 0.50 13.74 C +ATOM 1308 CB BASP A 83 32.231 10.014 17.350 0.50 13.54 C +ATOM 1309 CG AASP A 83 33.132 10.749 16.510 0.50 16.63 C +ATOM 1310 CG BASP A 83 32.552 9.259 16.087 0.50 15.96 C +ATOM 1311 OD1AASP A 83 33.283 11.939 16.469 0.50 17.78 O +ATOM 1312 OD1BASP A 83 32.772 9.794 14.991 0.50 19.79 O +ATOM 1313 OD2AASP A 83 33.719 9.922 15.683 0.50 18.60 O +ATOM 1314 OD2BASP A 83 32.453 7.961 16.281 0.50 17.30 O +ATOM 1315 H ASP A 83 30.711 10.808 19.440 1.00 10.11 H +ATOM 1316 HA ASP A 83 30.812 11.265 16.518 1.00 10.78 H +ATOM 1317 HB2AASP A 83 32.575 10.072 18.429 0.50 13.65 H +ATOM 1318 HB2BASP A 83 32.944 10.798 17.494 0.50 13.41 H +ATOM 1319 HB3AASP A 83 32.217 8.946 17.186 0.50 13.71 H +ATOM 1320 HB3BASP A 83 32.345 9.358 18.204 0.50 13.43 H +ATOM 1321 N CYS A 84 29.217 9.431 15.916 1.00 9.13 N +ATOM 1322 CA CYS A 84 28.270 8.461 15.508 1.00 9.64 C +ATOM 1323 C CYS A 84 28.879 7.609 14.399 1.00 10.91 C +ATOM 1324 O CYS A 84 29.260 8.210 13.401 1.00 11.86 O +ATOM 1325 CB CYS A 84 26.994 9.142 14.987 1.00 9.17 C +ATOM 1326 SG CYS A 84 26.141 10.139 16.242 1.00 9.17 S +ATOM 1327 H CYS A 84 29.520 10.084 15.200 1.00 9.94 H +ATOM 1328 HA CYS A 84 27.943 7.828 16.285 1.00 9.79 H +ATOM 1329 HB2 CYS A 84 27.280 9.847 14.220 1.00 8.89 H +ATOM 1330 HB3 CYS A 84 26.321 8.428 14.619 1.00 9.14 H +ATOM 1331 N ARG A 85 28.896 6.328 14.615 1.00 11.26 N +ATOM 1332 CA ARG A 85 29.483 5.397 13.585 1.00 12.74 C +ATOM 1333 C ARG A 85 28.514 4.240 13.352 1.00 11.60 C +ATOM 1334 O ARG A 85 27.999 3.665 14.289 1.00 10.89 O +ATOM 1335 CB AARG A 85 30.773 4.768 14.044 0.50 16.60 C +ATOM 1336 CB BARG A 85 30.896 5.015 14.029 0.50 17.24 C +ATOM 1337 CG AARG A 85 31.797 4.443 12.971 0.50 20.26 C +ATOM 1338 CG BARG A 85 31.439 3.624 13.812 0.50 21.52 C +ATOM 1339 CD AARG A 85 32.783 5.562 12.823 0.50 23.67 C +ATOM 1340 CD BARG A 85 30.994 2.644 14.876 0.50 24.72 C +ATOM 1341 NE AARG A 85 33.478 5.806 14.079 0.50 26.55 N +ATOM 1342 NE BARG A 85 30.868 1.252 14.442 0.50 26.94 N +ATOM 1343 CZ AARG A 85 34.256 6.855 14.318 0.50 27.79 C +ATOM 1344 CZ BARG A 85 31.873 0.418 14.250 0.50 28.30 C +ATOM 1345 NH1AARG A 85 34.525 7.793 13.415 0.50 27.49 N +ATOM 1346 NH1BARG A 85 33.142 0.774 14.531 0.50 28.69 N +ATOM 1347 NH2AARG A 85 34.788 6.963 15.546 0.50 28.91 N +ATOM 1348 NH2BARG A 85 31.632 -0.806 13.771 0.50 28.77 N +ATOM 1349 H ARG A 85 28.563 5.906 15.453 1.00 11.09 H +ATOM 1350 HA ARG A 85 29.614 5.946 12.693 1.00 13.46 H +ATOM 1351 HB2AARG A 85 31.153 5.409 14.830 0.50 16.75 H +ATOM 1352 HB2BARG A 85 31.568 5.778 13.609 0.50 17.01 H +ATOM 1353 HB3AARG A 85 30.542 3.861 14.624 0.50 16.69 H +ATOM 1354 HB3BARG A 85 30.943 5.252 15.098 0.50 17.35 H +ATOM 1355 HG2AARG A 85 32.314 3.555 13.151 0.50 20.24 H +ATOM 1356 HG2BARG A 85 31.142 3.228 12.860 0.50 21.45 H +ATOM 1357 HG3AARG A 85 31.323 4.300 12.018 0.50 20.18 H +ATOM 1358 HG3BARG A 85 32.491 3.615 13.778 0.50 21.44 H +ATOM 1359 HD2AARG A 85 33.442 5.404 12.019 0.50 23.55 H +ATOM 1360 HD2BARG A 85 31.778 2.682 15.623 0.50 24.66 H +ATOM 1361 HD3AARG A 85 32.223 6.430 12.553 0.50 23.53 H +ATOM 1362 HD3BARG A 85 30.141 2.953 15.380 0.50 24.76 H +ATOM 1363 HE AARG A 85 33.378 5.154 14.865 0.50 28.36 H +ATOM 1364 HE BARG A 85 29.942 0.904 14.199 0.50 27.27 H +ATOM 1365 HH11AARG A 85 35.130 8.570 13.671 0.50 27.49 H +ATOM 1366 HH11BARG A 85 33.884 0.091 14.365 0.50 28.49 H +ATOM 1367 HH12AARG A 85 34.162 7.756 12.481 0.50 27.53 H +ATOM 1368 HH12BARG A 85 33.398 1.670 14.890 0.50 28.37 H +ATOM 1369 HH21AARG A 85 34.628 6.288 16.268 0.50 29.02 H +ATOM 1370 HH21BARG A 85 30.712 -1.115 13.546 0.50 28.51 H +ATOM 1371 HH22AARG A 85 35.385 7.761 15.744 0.50 28.48 H +ATOM 1372 HH22BARG A 85 32.417 -1.433 13.631 0.50 28.50 H +ATOM 1373 N GLU A 86 28.276 3.976 12.056 1.00 10.69 N +ATOM 1374 CA GLU A 86 27.370 2.907 11.686 1.00 10.91 C +ATOM 1375 C GLU A 86 27.879 1.545 12.210 1.00 11.78 C +ATOM 1376 O GLU A 86 29.076 1.258 12.206 1.00 12.98 O +ATOM 1377 CB GLU A 86 27.262 2.935 10.170 1.00 13.94 C +ATOM 1378 CG GLU A 86 26.111 2.267 9.637 1.00 15.98 C +ATOM 1379 CD GLU A 86 25.902 2.215 8.097 1.00 13.92 C +ATOM 1380 OE1 GLU A 86 24.849 1.865 7.765 1.00 13.74 O +ATOM 1381 OE2 GLU A 86 26.905 2.571 7.451 1.00 16.08 O +ATOM 1382 H GLU A 86 28.733 4.488 11.331 1.00 11.28 H +ATOM 1383 HA GLU A 86 26.431 3.108 12.117 1.00 11.25 H +ATOM 1384 HB2 GLU A 86 27.255 3.983 9.843 1.00 13.58 H +ATOM 1385 HB3 GLU A 86 28.206 2.519 9.768 1.00 13.90 H +ATOM 1386 HG2 GLU A 86 26.205 1.191 9.887 1.00 15.34 H +ATOM 1387 HG3 GLU A 86 25.142 2.554 10.032 1.00 15.45 H +ATOM 1388 N THR A 87 26.944 0.792 12.745 1.00 11.34 N +ATOM 1389 CA THR A 87 27.206 -0.550 13.332 1.00 11.89 C +ATOM 1390 C THR A 87 27.039 -1.594 12.228 1.00 11.66 C +ATOM 1391 O THR A 87 26.424 -1.364 11.188 1.00 11.50 O +ATOM 1392 CB THR A 87 26.320 -0.895 14.522 1.00 13.80 C +ATOM 1393 OG1 THR A 87 25.043 -1.219 14.038 1.00 15.31 O +ATOM 1394 CG2 THR A 87 26.281 0.196 15.546 1.00 15.47 C +ATOM 1395 H THR A 87 25.972 1.060 12.750 1.00 11.48 H +ATOM 1396 HA THR A 87 28.217 -0.556 13.680 1.00 12.17 H +ATOM 1397 HB THR A 87 26.750 -1.813 15.012 1.00 14.28 H +ATOM 1398 HG1 THR A 87 24.361 -1.371 14.723 1.00 16.46 H +ATOM 1399 HG21 THR A 87 26.268 1.195 15.148 1.00 15.47 H +ATOM 1400 HG22 THR A 87 25.403 0.084 16.228 1.00 15.10 H +ATOM 1401 HG23 THR A 87 27.187 0.102 16.176 1.00 15.32 H +ATOM 1402 N GLY A 88 27.546 -2.806 12.587 1.00 11.38 N +ATOM 1403 CA GLY A 88 27.478 -3.934 11.661 1.00 11.93 C +ATOM 1404 C GLY A 88 26.085 -4.331 11.360 1.00 12.66 C +ATOM 1405 O GLY A 88 25.864 -4.955 10.285 1.00 14.60 O +ATOM 1406 H GLY A 88 28.016 -2.955 13.435 1.00 11.69 H +ATOM 1407 HA2 GLY A 88 28.005 -3.684 10.765 1.00 11.84 H +ATOM 1408 HA3 GLY A 88 28.041 -4.767 12.135 1.00 11.82 H +ATOM 1409 N SER A 89 25.104 -4.060 12.221 1.00 11.20 N +ATOM 1410 CA SER A 89 23.732 -4.382 12.046 1.00 13.18 C +ATOM 1411 C SER A 89 22.873 -3.330 11.295 1.00 13.30 C +ATOM 1412 O SER A 89 21.697 -3.545 11.036 1.00 15.20 O +ATOM 1413 CB SER A 89 23.057 -4.693 13.350 1.00 13.86 C +ATOM 1414 OG SER A 89 23.609 -5.934 13.770 1.00 17.59 O +ATOM 1415 H SER A 89 25.350 -3.557 13.072 1.00 12.27 H +ATOM 1416 HA SER A 89 23.662 -5.309 11.481 1.00 13.29 H +ATOM 1417 HB2 SER A 89 23.233 -3.922 14.106 1.00 14.06 H +ATOM 1418 HB3 SER A 89 21.998 -4.819 13.207 1.00 14.58 H +ATOM 1419 HG SER A 89 23.206 -6.641 13.256 1.00 17.03 H +ATOM 1420 N SER A 90 23.485 -2.252 10.959 1.00 13.03 N +ATOM 1421 CA SER A 90 22.792 -1.132 10.239 1.00 12.61 C +ATOM 1422 C SER A 90 22.340 -1.641 8.846 1.00 13.43 C +ATOM 1423 O SER A 90 23.204 -2.172 8.151 1.00 15.28 O +ATOM 1424 CB SER A 90 23.758 -0.043 10.138 1.00 10.62 C +ATOM 1425 OG SER A 90 23.088 1.119 9.621 1.00 11.81 O +ATOM 1426 H SER A 90 24.455 -2.061 11.163 1.00 13.39 H +ATOM 1427 HA SER A 90 21.949 -0.825 10.784 1.00 12.25 H +ATOM 1428 HB2 SER A 90 24.235 0.243 11.077 1.00 10.63 H +ATOM 1429 HB3 SER A 90 24.543 -0.282 9.418 1.00 10.82 H +ATOM 1430 HG SER A 90 23.054 1.057 8.679 1.00 11.86 H +ATOM 1431 N LYS A 91 21.099 -1.388 8.565 1.00 13.82 N +ATOM 1432 CA LYS A 91 20.555 -1.790 7.259 1.00 15.19 C +ATOM 1433 C LYS A 91 19.381 -0.873 6.878 1.00 12.54 C +ATOM 1434 O LYS A 91 18.371 -0.880 7.509 1.00 13.58 O +ATOM 1435 CB ALYS A 91 20.097 -3.230 7.331 0.50 18.45 C +ATOM 1436 CB BLYS A 91 20.172 -3.251 7.173 0.50 18.08 C +ATOM 1437 CG ALYS A 91 19.393 -3.763 6.070 0.50 21.26 C +ATOM 1438 CG BLYS A 91 20.096 -3.678 5.688 0.50 20.24 C +ATOM 1439 CD ALYS A 91 19.509 -5.270 5.948 0.50 23.60 C +ATOM 1440 CD BLYS A 91 19.693 -5.100 5.427 0.50 22.86 C +ATOM 1441 CE ALYS A 91 18.897 -5.798 4.664 0.50 25.10 C +ATOM 1442 CE BLYS A 91 19.632 -5.427 3.945 0.50 24.54 C +ATOM 1443 NZ ALYS A 91 17.423 -5.762 4.728 0.50 26.21 N +ATOM 1444 NZ BLYS A 91 20.927 -5.262 3.251 0.50 25.84 N +ATOM 1445 H LYS A 91 20.464 -0.929 9.185 1.00 13.78 H +ATOM 1446 HA LYS A 91 21.334 -1.662 6.532 1.00 15.35 H +ATOM 1447 HB2ALYS A 91 20.959 -3.863 7.560 0.50 18.56 H +ATOM 1448 HB2BLYS A 91 20.919 -3.871 7.664 0.50 18.16 H +ATOM 1449 HB3ALYS A 91 19.386 -3.300 8.171 0.50 18.36 H +ATOM 1450 HB3BLYS A 91 19.201 -3.387 7.643 0.50 18.01 H +ATOM 1451 HG2ALYS A 91 18.342 -3.458 6.069 0.50 21.14 H +ATOM 1452 HG2BLYS A 91 19.377 -3.002 5.172 0.50 20.51 H +ATOM 1453 HG3ALYS A 91 19.834 -3.316 5.177 0.50 21.39 H +ATOM 1454 HG3BLYS A 91 21.062 -3.494 5.211 0.50 20.47 H +ATOM 1455 HD2ALYS A 91 20.574 -5.542 5.925 0.50 23.60 H +ATOM 1456 HD2BLYS A 91 20.395 -5.792 5.891 0.50 22.87 H +ATOM 1457 HD3ALYS A 91 19.058 -5.754 6.812 0.50 23.54 H +ATOM 1458 HD3BLYS A 91 18.702 -5.290 5.870 0.50 22.79 H +ATOM 1459 HE2ALYS A 91 19.212 -5.204 3.809 0.50 25.23 H +ATOM 1460 HE2BLYS A 91 19.299 -6.453 3.793 0.50 24.60 H +ATOM 1461 HE3ALYS A 91 19.187 -6.839 4.504 0.50 25.15 H +ATOM 1462 HE3BLYS A 91 18.925 -4.751 3.453 0.50 24.60 H +ATOM 1463 HZ1ALYS A 91 17.049 -6.050 5.641 0.50 26.18 H +ATOM 1464 HZ1BLYS A 91 21.710 -5.538 3.832 0.50 25.69 H +ATOM 1465 HZ2ALYS A 91 17.082 -4.820 4.555 0.50 26.18 H +ATOM 1466 HZ2BLYS A 91 20.911 -5.804 2.371 0.50 25.69 H +ATOM 1467 HZ3ALYS A 91 17.040 -6.429 4.040 0.50 26.19 H +ATOM 1468 HZ3BLYS A 91 21.091 -4.283 2.975 0.50 25.67 H +ATOM 1469 N TYR A 92 19.657 -0.104 5.865 1.00 12.58 N +ATOM 1470 CA TYR A 92 18.656 0.896 5.387 1.00 13.10 C +ATOM 1471 C TYR A 92 17.278 0.236 5.168 1.00 13.53 C +ATOM 1472 O TYR A 92 17.300 -0.807 4.538 1.00 14.78 O +ATOM 1473 CB TYR A 92 19.152 1.481 4.054 1.00 12.08 C +ATOM 1474 CG TYR A 92 18.257 2.577 3.595 1.00 11.51 C +ATOM 1475 CD1 TYR A 92 18.393 3.903 4.069 1.00 11.11 C +ATOM 1476 CD2 TYR A 92 17.201 2.300 2.701 1.00 12.74 C +ATOM 1477 CE1 TYR A 92 17.535 4.887 3.641 1.00 11.59 C +ATOM 1478 CE2 TYR A 92 16.355 3.284 2.291 1.00 12.10 C +ATOM 1479 CZ TYR A 92 16.498 4.556 2.735 1.00 11.89 C +ATOM 1480 OH TYR A 92 15.654 5.516 2.273 1.00 13.79 O +ATOM 1481 H TYR A 92 20.528 -0.087 5.364 1.00 13.58 H +ATOM 1482 HA TYR A 92 18.623 1.685 6.071 1.00 12.99 H +ATOM 1483 HB2 TYR A 92 20.180 1.826 4.172 1.00 12.07 H +ATOM 1484 HB3 TYR A 92 19.168 0.657 3.347 1.00 11.87 H +ATOM 1485 HD1 TYR A 92 19.189 4.134 4.758 1.00 11.29 H +ATOM 1486 HD2 TYR A 92 17.081 1.272 2.345 1.00 12.33 H +ATOM 1487 HE1 TYR A 92 17.660 5.899 3.982 1.00 12.00 H +ATOM 1488 HE2 TYR A 92 15.547 3.053 1.573 1.00 12.36 H +ATOM 1489 HH TYR A 92 14.733 5.220 2.127 1.00 13.43 H +ATOM 1490 N PRO A 93 16.213 0.874 5.626 1.00 14.62 N +ATOM 1491 CA PRO A 93 16.084 2.138 6.263 1.00 14.65 C +ATOM 1492 C PRO A 93 16.339 2.157 7.755 1.00 14.62 C +ATOM 1493 O PRO A 93 16.241 3.235 8.341 1.00 15.63 O +ATOM 1494 CB PRO A 93 14.660 2.640 5.853 1.00 14.57 C +ATOM 1495 CG PRO A 93 13.868 1.381 5.854 1.00 15.14 C +ATOM 1496 CD PRO A 93 14.809 0.303 5.356 1.00 14.76 C +ATOM 1497 HA PRO A 93 16.790 2.876 6.079 1.00 14.63 H +ATOM 1498 HB2 PRO A 93 14.287 3.342 6.434 1.00 14.35 H +ATOM 1499 HB3 PRO A 93 14.720 3.123 4.916 1.00 14.41 H +ATOM 1500 HG2 PRO A 93 13.567 1.175 6.702 1.00 14.86 H +ATOM 1501 HG3 PRO A 93 13.002 1.413 5.200 1.00 14.96 H +ATOM 1502 HD2 PRO A 93 14.705 -0.608 5.886 1.00 14.90 H +ATOM 1503 HD3 PRO A 93 14.732 0.084 4.308 1.00 14.76 H +ATOM 1504 N ASN A 94 16.685 0.996 8.270 1.00 15.58 N +ATOM 1505 CA ASN A 94 16.942 0.899 9.749 1.00 17.10 C +ATOM 1506 C ASN A 94 18.433 1.082 10.069 1.00 14.72 C +ATOM 1507 O ASN A 94 19.147 0.161 10.391 1.00 14.76 O +ATOM 1508 CB ASN A 94 16.341 -0.419 10.265 1.00 22.03 C +ATOM 1509 CG ASN A 94 14.812 -0.502 10.069 1.00 25.63 C +ATOM 1510 OD1 ASN A 94 14.041 0.403 10.443 1.00 28.37 O +ATOM 1511 ND2 ASN A 94 14.388 -1.568 9.406 1.00 27.65 N +ATOM 1512 H ASN A 94 16.758 0.149 7.781 1.00 14.86 H +ATOM 1513 HA ASN A 94 16.356 1.635 10.232 1.00 17.26 H +ATOM 1514 HB2 ASN A 94 16.834 -1.250 9.784 1.00 21.85 H +ATOM 1515 HB3 ASN A 94 16.529 -0.509 11.331 1.00 22.14 H +ATOM 1516 HD21 ASN A 94 15.027 -2.286 9.087 1.00 26.86 H +ATOM 1517 HD22 ASN A 94 13.380 -1.689 9.221 1.00 26.95 H +ATOM 1518 N CYS A 95 18.822 2.350 9.914 1.00 13.50 N +ATOM 1519 CA CYS A 95 20.230 2.728 10.122 1.00 12.35 C +ATOM 1520 C CYS A 95 20.508 2.682 11.620 1.00 12.71 C +ATOM 1521 O CYS A 95 19.671 3.170 12.395 1.00 14.20 O +ATOM 1522 CB CYS A 95 20.477 4.112 9.552 1.00 10.83 C +ATOM 1523 SG CYS A 95 20.072 4.266 7.791 1.00 10.89 S +ATOM 1524 H CYS A 95 18.222 3.089 9.631 1.00 14.07 H +ATOM 1525 HA CYS A 95 20.830 2.059 9.577 1.00 12.22 H +ATOM 1526 HB2 CYS A 95 19.880 4.838 10.066 1.00 10.75 H +ATOM 1527 HB3 CYS A 95 21.516 4.366 9.627 1.00 10.38 H +ATOM 1528 N ALA A 96 21.644 2.122 11.943 1.00 11.08 N +ATOM 1529 CA ALA A 96 22.021 1.934 13.355 1.00 11.55 C +ATOM 1530 C ALA A 96 23.455 2.410 13.541 1.00 10.02 C +ATOM 1531 O ALA A 96 24.309 2.193 12.744 1.00 9.94 O +ATOM 1532 CB ALA A 96 21.894 0.454 13.742 1.00 12.72 C +ATOM 1533 H ALA A 96 22.260 1.769 11.296 1.00 11.72 H +ATOM 1534 HA ALA A 96 21.366 2.484 13.980 1.00 11.31 H +ATOM 1535 HB1 ALA A 96 22.056 -0.181 12.895 1.00 12.13 H +ATOM 1536 HB2 ALA A 96 22.604 0.217 14.523 1.00 12.13 H +ATOM 1537 HB3 ALA A 96 20.899 0.277 14.129 1.00 12.35 H +ATOM 1538 N TYR A 97 23.631 3.082 14.678 1.00 9.85 N +ATOM 1539 CA TYR A 97 24.868 3.697 15.059 1.00 9.55 C +ATOM 1540 C TYR A 97 25.367 3.447 16.497 1.00 8.98 C +ATOM 1541 O TYR A 97 24.502 3.294 17.403 1.00 10.31 O +ATOM 1542 CB TYR A 97 24.679 5.324 15.011 1.00 8.88 C +ATOM 1543 CG TYR A 97 24.350 5.734 13.552 1.00 8.11 C +ATOM 1544 CD1 TYR A 97 25.372 5.985 12.683 1.00 8.27 C +ATOM 1545 CD2 TYR A 97 23.056 5.751 13.108 1.00 9.08 C +ATOM 1546 CE1 TYR A 97 25.132 6.255 11.341 1.00 9.55 C +ATOM 1547 CE2 TYR A 97 22.781 6.054 11.763 1.00 8.97 C +ATOM 1548 CZ TYR A 97 23.819 6.271 10.898 1.00 9.14 C +ATOM 1549 OH TYR A 97 23.522 6.571 9.597 1.00 11.47 O +ATOM 1550 H TYR A 97 22.849 3.263 15.310 1.00 10.49 H +ATOM 1551 HA TYR A 97 25.610 3.525 14.347 1.00 9.39 H +ATOM 1552 HB2 TYR A 97 23.892 5.536 15.695 1.00 8.16 H +ATOM 1553 HB3 TYR A 97 25.596 5.721 15.333 1.00 8.17 H +ATOM 1554 HD1 TYR A 97 26.426 5.941 13.008 1.00 8.40 H +ATOM 1555 HD2 TYR A 97 22.226 5.535 13.782 1.00 8.72 H +ATOM 1556 HE1 TYR A 97 25.976 6.456 10.687 1.00 8.90 H +ATOM 1557 HE2 TYR A 97 21.748 6.068 11.409 1.00 9.17 H +ATOM 1558 HH TYR A 97 24.102 6.102 8.973 1.00 11.20 H +ATOM 1559 N LYS A 98 26.647 3.470 16.601 1.00 9.50 N +ATOM 1560 CA LYS A 98 27.288 3.450 17.931 1.00 11.02 C +ATOM 1561 C LYS A 98 27.562 4.972 18.293 1.00 10.66 C +ATOM 1562 O LYS A 98 28.094 5.681 17.451 1.00 10.94 O +ATOM 1563 CB ALYS A 98 28.628 2.761 17.826 0.50 13.92 C +ATOM 1564 CB BLYS A 98 28.630 2.752 17.963 0.50 13.82 C +ATOM 1565 CG ALYS A 98 29.486 2.691 19.097 0.50 16.49 C +ATOM 1566 CG BLYS A 98 29.343 2.722 19.314 0.50 16.34 C +ATOM 1567 CD ALYS A 98 28.922 1.673 20.046 0.50 18.93 C +ATOM 1568 CD BLYS A 98 30.756 2.149 19.238 0.50 18.83 C +ATOM 1569 CE ALYS A 98 29.453 1.674 21.471 0.50 21.31 C +ATOM 1570 CE BLYS A 98 31.385 2.050 20.608 0.50 21.17 C +ATOM 1571 NZ ALYS A 98 28.549 0.774 22.275 0.50 21.98 N +ATOM 1572 NZ BLYS A 98 31.466 3.289 21.419 0.50 22.62 N +ATOM 1573 H LYS A 98 27.285 3.674 15.861 1.00 9.26 H +ATOM 1574 HA LYS A 98 26.660 3.054 18.655 1.00 11.28 H +ATOM 1575 HB2ALYS A 98 28.506 1.747 17.433 0.50 13.93 H +ATOM 1576 HB2BLYS A 98 28.559 1.745 17.568 0.50 13.84 H +ATOM 1577 HB3ALYS A 98 29.215 3.330 17.071 0.50 13.88 H +ATOM 1578 HB3BLYS A 98 29.278 3.354 17.292 0.50 13.83 H +ATOM 1579 HG2ALYS A 98 30.524 2.414 18.813 0.50 16.58 H +ATOM 1580 HG2BLYS A 98 29.432 3.746 19.724 0.50 16.31 H +ATOM 1581 HG3ALYS A 98 29.564 3.659 19.572 0.50 16.46 H +ATOM 1582 HG3BLYS A 98 28.773 2.155 20.040 0.50 16.30 H +ATOM 1583 HD2ALYS A 98 27.835 1.771 20.144 0.50 19.09 H +ATOM 1584 HD2BLYS A 98 30.710 1.156 18.799 0.50 18.74 H +ATOM 1585 HD3ALYS A 98 29.093 0.662 19.632 0.50 19.08 H +ATOM 1586 HD3BLYS A 98 31.373 2.778 18.593 0.50 18.75 H +ATOM 1587 HE2ALYS A 98 30.448 1.276 21.537 0.50 21.22 H +ATOM 1588 HE2BLYS A 98 30.853 1.310 21.215 0.50 21.22 H +ATOM 1589 HE3ALYS A 98 29.386 2.655 21.918 0.50 21.13 H +ATOM 1590 HE3BLYS A 98 32.426 1.701 20.510 0.50 21.24 H +ATOM 1591 HZ1ALYS A 98 28.529 -0.153 21.862 0.50 22.02 H +ATOM 1592 HZ1BLYS A 98 31.563 4.108 20.827 0.50 22.60 H +ATOM 1593 HZ2ALYS A 98 28.901 0.685 23.236 0.50 22.03 H +ATOM 1594 HZ2BLYS A 98 30.654 3.359 22.041 0.50 22.37 H +ATOM 1595 HZ3ALYS A 98 27.629 1.200 22.343 0.50 21.99 H +ATOM 1596 HZ3BLYS A 98 32.304 3.292 22.025 0.50 22.40 H +ATOM 1597 N THR A 99 27.219 5.287 19.526 1.00 9.52 N +ATOM 1598 CA THR A 99 27.414 6.613 20.086 1.00 10.44 C +ATOM 1599 C THR A 99 28.700 6.627 20.975 1.00 11.59 C +ATOM 1600 O THR A 99 28.785 5.791 21.926 1.00 12.28 O +ATOM 1601 CB THR A 99 26.184 6.914 20.988 1.00 10.12 C +ATOM 1602 OG1 THR A 99 25.040 6.970 20.181 1.00 9.69 O +ATOM 1603 CG2 THR A 99 26.301 8.254 21.705 1.00 10.59 C +ATOM 1604 H THR A 99 26.797 4.629 20.149 1.00 10.84 H +ATOM 1605 HA THR A 99 27.482 7.349 19.350 1.00 10.30 H +ATOM 1606 HB THR A 99 26.091 6.102 21.734 1.00 9.85 H +ATOM 1607 HG1 THR A 99 24.725 6.079 19.914 1.00 10.15 H +ATOM 1608 HG21 THR A 99 27.176 8.377 22.277 1.00 10.18 H +ATOM 1609 HG22 THR A 99 26.209 9.051 20.938 1.00 10.45 H +ATOM 1610 HG23 THR A 99 25.415 8.356 22.354 1.00 9.90 H +ATOM 1611 N THR A 100 29.572 7.552 20.753 1.00 11.22 N +ATOM 1612 CA THR A 100 30.804 7.723 21.520 1.00 12.73 C +ATOM 1613 C THR A 100 30.918 9.187 21.920 1.00 13.32 C +ATOM 1614 O THR A 100 30.870 10.069 21.054 1.00 13.57 O +ATOM 1615 CB THR A 100 32.069 7.343 20.690 1.00 14.54 C +ATOM 1616 OG1 THR A 100 31.946 6.036 20.277 1.00 16.74 O +ATOM 1617 CG2 THR A 100 33.325 7.431 21.623 1.00 16.23 C +ATOM 1618 H THR A 100 29.432 8.212 19.989 1.00 11.42 H +ATOM 1619 HA THR A 100 30.794 7.097 22.372 1.00 12.71 H +ATOM 1620 HB THR A 100 32.169 8.034 19.857 1.00 14.25 H +ATOM 1621 HG1 THR A 100 31.658 5.375 20.942 1.00 16.22 H +ATOM 1622 HG21 THR A 100 33.145 6.936 22.542 1.00 15.63 H +ATOM 1623 HG22 THR A 100 34.177 6.973 21.078 1.00 16.06 H +ATOM 1624 HG23 THR A 100 33.564 8.480 21.761 1.00 15.82 H +ATOM 1625 N GLN A 101 31.120 9.423 23.186 1.00 14.66 N +ATOM 1626 CA GLN A 101 31.314 10.813 23.712 1.00 16.33 C +ATOM 1627 C GLN A 101 32.798 11.146 23.701 1.00 15.58 C +ATOM 1628 O GLN A 101 33.655 10.256 24.030 1.00 16.36 O +ATOM 1629 CB GLN A 101 30.929 10.937 25.184 1.00 22.15 C +ATOM 1630 CG GLN A 101 29.618 10.516 25.724 1.00 27.06 C +ATOM 1631 CD GLN A 101 29.550 10.645 27.263 1.00 31.07 C +ATOM 1632 OE1 GLN A 101 30.526 10.510 28.055 1.00 33.12 O +ATOM 1633 NE2 GLN A 101 28.329 10.936 27.698 1.00 32.14 N +ATOM 1634 H GLN A 101 31.186 8.692 23.868 1.00 14.58 H +ATOM 1635 HA GLN A 101 30.752 11.497 23.143 1.00 16.82 H +ATOM 1636 HB2 GLN A 101 31.729 10.387 25.751 1.00 21.95 H +ATOM 1637 HB3 GLN A 101 31.097 12.014 25.464 1.00 21.97 H +ATOM 1638 HG2 GLN A 101 28.748 11.031 25.331 1.00 27.07 H +ATOM 1639 HG3 GLN A 101 29.467 9.453 25.551 1.00 27.23 H +ATOM 1640 HE21 GLN A 101 27.552 11.040 27.072 1.00 29.73 H +ATOM 1641 HE22 GLN A 101 28.143 11.043 28.678 1.00 31.66 H +ATOM 1642 N ALA A 102 33.139 12.391 23.403 1.00 14.28 N +ATOM 1643 CA ALA A 102 34.560 12.789 23.426 1.00 14.37 C +ATOM 1644 C ALA A 102 34.615 14.278 23.683 1.00 13.40 C +ATOM 1645 O ALA A 102 33.664 15.016 23.596 1.00 12.68 O +ATOM 1646 CB ALA A 102 35.192 12.373 22.111 1.00 14.33 C +ATOM 1647 H ALA A 102 32.424 13.036 23.168 1.00 14.34 H +ATOM 1648 HA ALA A 102 35.081 12.285 24.208 1.00 14.16 H +ATOM 1649 HB1 ALA A 102 35.007 11.342 21.862 1.00 14.22 H +ATOM 1650 HB2 ALA A 102 34.807 12.973 21.294 1.00 14.40 H +ATOM 1651 HB3 ALA A 102 36.268 12.531 22.144 1.00 14.07 H +ATOM 1652 N ASN A 103 35.833 14.709 23.980 1.00 14.90 N +ATOM 1653 CA ASN A 103 36.138 16.172 24.199 1.00 16.06 C +ATOM 1654 C ASN A 103 37.386 16.417 23.348 1.00 14.92 C +ATOM 1655 O ASN A 103 38.449 15.966 23.775 1.00 15.99 O +ATOM 1656 CB ASN A 103 36.323 16.599 25.643 1.00 21.59 C +ATOM 1657 CG ASN A 103 35.059 16.758 26.458 1.00 26.08 C +ATOM 1658 OD1 ASN A 103 34.491 15.788 27.019 1.00 30.72 O +ATOM 1659 ND2 ASN A 103 34.567 17.993 26.576 1.00 28.40 N +ATOM 1660 H ASN A 103 36.641 14.117 24.016 1.00 14.56 H +ATOM 1661 HA ASN A 103 35.307 16.693 23.875 1.00 16.71 H +ATOM 1662 HB2 ASN A 103 36.995 15.886 26.127 1.00 21.55 H +ATOM 1663 HB3 ASN A 103 36.856 17.562 25.672 1.00 21.14 H +ATOM 1664 HD21 ASN A 103 33.720 18.172 27.123 1.00 27.73 H +ATOM 1665 HD22 ASN A 103 35.041 18.771 26.125 1.00 27.83 H +ATOM 1666 N LYS A 104 37.262 17.074 22.249 1.00 13.91 N +ATOM 1667 CA LYS A 104 38.356 17.236 21.307 1.00 13.32 C +ATOM 1668 C LYS A 104 38.295 18.577 20.639 1.00 11.70 C +ATOM 1669 O LYS A 104 37.276 19.238 20.681 1.00 11.73 O +ATOM 1670 CB ALYS A 104 38.225 16.128 20.249 0.50 14.85 C +ATOM 1671 CB BLYS A 104 38.162 16.194 20.200 0.50 15.42 C +ATOM 1672 CG ALYS A 104 38.637 14.774 20.799 0.50 16.49 C +ATOM 1673 CG BLYS A 104 37.898 14.760 20.565 0.50 17.56 C +ATOM 1674 CD ALYS A 104 38.731 13.719 19.716 0.50 19.42 C +ATOM 1675 CD BLYS A 104 39.118 13.954 20.884 0.50 20.34 C +ATOM 1676 CE ALYS A 104 39.325 12.418 20.234 0.50 21.73 C +ATOM 1677 CE BLYS A 104 38.825 12.456 20.910 0.50 22.55 C +ATOM 1678 NZ ALYS A 104 40.733 12.539 20.700 0.50 22.86 N +ATOM 1679 NZ BLYS A 104 38.725 11.845 19.548 0.50 24.22 N +ATOM 1680 H LYS A 104 36.332 17.366 21.935 1.00 14.43 H +ATOM 1681 HA LYS A 104 39.297 17.070 21.768 1.00 13.60 H +ATOM 1682 HB2ALYS A 104 37.167 16.109 19.962 0.50 14.84 H +ATOM 1683 HB2BLYS A 104 37.294 16.558 19.602 0.50 15.39 H +ATOM 1684 HB3ALYS A 104 38.823 16.383 19.382 0.50 14.92 H +ATOM 1685 HB3BLYS A 104 39.034 16.252 19.532 0.50 15.50 H +ATOM 1686 HG2ALYS A 104 39.610 14.852 21.287 0.50 16.71 H +ATOM 1687 HG2BLYS A 104 37.202 14.663 21.412 0.50 17.66 H +ATOM 1688 HG3ALYS A 104 37.931 14.433 21.574 0.50 16.59 H +ATOM 1689 HG3BLYS A 104 37.337 14.273 19.721 0.50 17.72 H +ATOM 1690 HD2ALYS A 104 37.736 13.523 19.303 0.50 19.31 H +ATOM 1691 HD2BLYS A 104 39.909 14.149 20.151 0.50 20.21 H +ATOM 1692 HD3ALYS A 104 39.361 14.075 18.904 0.50 19.44 H +ATOM 1693 HD3BLYS A 104 39.512 14.221 21.865 0.50 20.41 H +ATOM 1694 HE2ALYS A 104 38.744 12.075 21.095 0.50 21.79 H +ATOM 1695 HE2BLYS A 104 39.651 11.940 21.404 0.50 22.57 H +ATOM 1696 HE3ALYS A 104 39.306 11.646 19.466 0.50 21.78 H +ATOM 1697 HE3BLYS A 104 37.899 12.247 21.428 0.50 22.52 H +ATOM 1698 HZ1ALYS A 104 41.291 13.080 20.050 0.50 22.79 H +ATOM 1699 HZ1BLYS A 104 39.505 12.162 18.963 0.50 24.01 H +ATOM 1700 HZ2ALYS A 104 40.760 12.903 21.653 0.50 22.78 H +ATOM 1701 HZ2BLYS A 104 38.787 10.820 19.590 0.50 23.98 H +ATOM 1702 HZ3ALYS A 104 41.172 11.602 20.727 0.50 22.90 H +ATOM 1703 HZ3BLYS A 104 37.826 12.065 19.134 0.50 24.09 H +ATOM 1704 N HIS A 105 39.389 18.914 19.955 1.00 11.64 N +ATOM 1705 CA HIS A 105 39.408 20.143 19.191 1.00 11.82 C +ATOM 1706 C HIS A 105 38.673 19.746 17.890 1.00 11.80 C +ATOM 1707 O HIS A 105 38.758 18.608 17.473 1.00 12.42 O +ATOM 1708 CB HIS A 105 40.802 20.611 18.773 1.00 13.50 C +ATOM 1709 CG HIS A 105 41.691 20.885 19.977 1.00 15.81 C +ATOM 1710 ND1 HIS A 105 41.799 22.113 20.500 1.00 17.68 N +ATOM 1711 CD2 HIS A 105 42.454 19.978 20.690 1.00 16.69 C +ATOM 1712 CE1 HIS A 105 42.633 21.990 21.550 1.00 18.00 C +ATOM 1713 NE2 HIS A 105 42.995 20.736 21.700 1.00 18.54 N +ATOM 1714 H HIS A 105 40.184 18.317 19.895 1.00 12.47 H +ATOM 1715 HA HIS A 105 38.897 20.928 19.672 1.00 11.61 H +ATOM 1716 HB2 HIS A 105 41.252 19.846 18.135 1.00 13.29 H +ATOM 1717 HB3 HIS A 105 40.669 21.533 18.222 1.00 13.03 H +ATOM 1718 HD1 HIS A 105 41.376 23.004 20.208 1.00 16.72 H +ATOM 1719 HD2 HIS A 105 42.589 18.935 20.586 1.00 16.79 H +ATOM 1720 HE1 HIS A 105 42.917 22.807 22.173 1.00 17.40 H +ATOM 1721 HE2 HIS A 105 43.663 20.365 22.430 1.00 17.96 H +ATOM 1722 N ILE A 106 38.040 20.722 17.280 1.00 10.61 N +ATOM 1723 CA ILE A 106 37.336 20.475 16.023 1.00 10.59 C +ATOM 1724 C ILE A 106 38.065 21.263 14.886 1.00 10.46 C +ATOM 1725 O ILE A 106 38.640 22.299 15.130 1.00 10.81 O +ATOM 1726 CB ILE A 106 35.859 20.809 16.094 1.00 10.39 C +ATOM 1727 CG1 ILE A 106 35.585 22.254 16.335 1.00 12.99 C +ATOM 1728 CG2 ILE A 106 35.225 19.938 17.163 1.00 11.78 C +ATOM 1729 CD1 ILE A 106 34.123 22.700 16.040 1.00 13.16 C +ATOM 1730 H ILE A 106 38.006 21.652 17.640 1.00 11.19 H +ATOM 1731 HA ILE A 106 37.415 19.438 15.767 1.00 10.77 H +ATOM 1732 HB ILE A 106 35.440 20.496 15.134 1.00 11.04 H +ATOM 1733 HG12 ILE A 106 35.784 22.526 17.383 1.00 12.83 H +ATOM 1734 HG13 ILE A 106 36.197 22.901 15.723 1.00 12.70 H +ATOM 1735 HG21 ILE A 106 35.473 18.883 16.996 1.00 11.46 H +ATOM 1736 HG22 ILE A 106 35.633 20.226 18.144 1.00 11.46 H +ATOM 1737 HG23 ILE A 106 34.154 20.064 17.158 1.00 11.60 H +ATOM 1738 HD11 ILE A 106 33.899 22.474 14.995 1.00 13.03 H +ATOM 1739 HD12 ILE A 106 33.504 22.197 16.775 1.00 13.03 H +ATOM 1740 HD13 ILE A 106 34.093 23.771 16.245 1.00 13.29 H +ATOM 1741 N ILE A 107 37.932 20.702 13.701 1.00 9.22 N +ATOM 1742 CA ILE A 107 38.447 21.312 12.498 1.00 9.33 C +ATOM 1743 C ILE A 107 37.225 21.458 11.526 1.00 9.65 C +ATOM 1744 O ILE A 107 36.629 20.427 11.159 1.00 9.51 O +ATOM 1745 CB ILE A 107 39.573 20.547 11.821 1.00 8.85 C +ATOM 1746 CG1 ILE A 107 40.754 20.351 12.824 1.00 10.23 C +ATOM 1747 CG2 ILE A 107 40.087 21.276 10.601 1.00 9.25 C +ATOM 1748 CD1 ILE A 107 41.923 19.549 12.396 1.00 13.42 C +ATOM 1749 H ILE A 107 37.407 19.844 13.569 1.00 9.93 H +ATOM 1750 HA ILE A 107 38.806 22.251 12.763 1.00 9.36 H +ATOM 1751 HB ILE A 107 39.205 19.569 11.577 1.00 8.99 H +ATOM 1752 HG12 ILE A 107 41.105 21.325 13.135 1.00 9.89 H +ATOM 1753 HG13 ILE A 107 40.308 19.816 13.673 1.00 10.11 H +ATOM 1754 HG21 ILE A 107 39.315 21.646 9.938 1.00 8.95 H +ATOM 1755 HG22 ILE A 107 40.717 22.125 10.901 1.00 8.63 H +ATOM 1756 HG23 ILE A 107 40.717 20.592 10.006 1.00 8.66 H +ATOM 1757 HD11 ILE A 107 41.588 18.533 12.155 1.00 13.06 H +ATOM 1758 HD12 ILE A 107 42.442 19.996 11.521 1.00 12.90 H +ATOM 1759 HD13 ILE A 107 42.643 19.500 13.239 1.00 13.06 H +ATOM 1760 N VAL A 108 36.986 22.675 11.122 1.00 9.39 N +ATOM 1761 CA VAL A 108 35.904 22.994 10.148 1.00 9.10 C +ATOM 1762 C VAL A 108 36.445 23.781 8.947 1.00 9.17 C +ATOM 1763 O VAL A 108 37.411 24.483 9.096 1.00 10.27 O +ATOM 1764 CB VAL A 108 34.779 23.811 10.855 1.00 10.07 C +ATOM 1765 CG1 VAL A 108 34.149 23.003 12.008 1.00 11.96 C +ATOM 1766 CG2 VAL A 108 35.215 25.162 11.331 1.00 11.18 C +ATOM 1767 H VAL A 108 37.534 23.451 11.433 1.00 9.69 H +ATOM 1768 HA VAL A 108 35.446 22.088 9.846 1.00 9.18 H +ATOM 1769 HB VAL A 108 34.030 23.967 10.073 1.00 10.32 H +ATOM 1770 HG11 VAL A 108 34.201 21.954 11.858 1.00 11.29 H +ATOM 1771 HG12 VAL A 108 34.714 23.145 12.926 1.00 11.97 H +ATOM 1772 HG13 VAL A 108 33.142 23.280 12.246 1.00 11.56 H +ATOM 1773 HG21 VAL A 108 35.608 25.786 10.542 1.00 10.78 H +ATOM 1774 HG22 VAL A 108 34.365 25.704 11.746 1.00 11.15 H +ATOM 1775 HG23 VAL A 108 35.957 25.155 12.109 1.00 10.86 H +ATOM 1776 N ALA A 109 35.716 23.657 7.840 1.00 8.63 N +ATOM 1777 CA ALA A 109 35.991 24.450 6.631 1.00 9.18 C +ATOM 1778 C ALA A 109 34.957 25.619 6.693 1.00 9.27 C +ATOM 1779 O ALA A 109 33.820 25.402 7.029 1.00 9.09 O +ATOM 1780 CB ALA A 109 35.869 23.760 5.331 1.00 9.33 C +ATOM 1781 H ALA A 109 34.881 23.103 7.809 1.00 9.19 H +ATOM 1782 HA ALA A 109 36.954 24.865 6.730 1.00 9.71 H +ATOM 1783 HB1 ALA A 109 36.300 22.781 5.293 1.00 8.96 H +ATOM 1784 HB2 ALA A 109 34.833 23.688 5.011 1.00 8.76 H +ATOM 1785 HB3 ALA A 109 36.351 24.374 4.547 1.00 9.12 H +ATOM 1786 N CYS A 110 35.449 26.834 6.361 1.00 8.96 N +ATOM 1787 CA CYS A 110 34.641 28.025 6.403 1.00 9.99 C +ATOM 1788 C CYS A 110 34.521 28.686 5.026 1.00 11.40 C +ATOM 1789 O CYS A 110 35.477 28.649 4.248 1.00 11.32 O +ATOM 1790 CB CYS A 110 35.228 29.042 7.408 1.00 11.04 C +ATOM 1791 SG CYS A 110 35.295 28.305 9.081 1.00 11.44 S +ATOM 1792 H CYS A 110 36.412 26.930 6.108 1.00 9.40 H +ATOM 1793 HA CYS A 110 33.691 27.769 6.761 1.00 10.19 H +ATOM 1794 HB2 CYS A 110 36.230 29.268 7.144 1.00 10.61 H +ATOM 1795 HB3 CYS A 110 34.613 29.899 7.447 1.00 10.22 H +ATOM 1796 N GLU A 111 33.367 29.308 4.822 1.00 11.81 N +ATOM 1797 CA GLU A 111 33.165 30.049 3.541 1.00 13.71 C +ATOM 1798 C GLU A 111 32.134 31.166 3.768 1.00 14.64 C +ATOM 1799 O GLU A 111 31.371 31.069 4.676 1.00 14.31 O +ATOM 1800 CB GLU A 111 32.530 29.187 2.466 1.00 16.43 C +ATOM 1801 CG GLU A 111 33.278 27.966 2.027 1.00 21.69 C +ATOM 1802 CD GLU A 111 32.654 27.084 0.964 1.00 25.07 C +ATOM 1803 OE1 GLU A 111 33.113 25.955 0.766 1.00 27.22 O +ATOM 1804 OE2 GLU A 111 31.633 27.625 0.361 1.00 28.69 O +ATOM 1805 H GLU A 111 32.658 29.298 5.519 1.00 11.05 H +ATOM 1806 HA GLU A 111 34.081 30.456 3.207 1.00 14.09 H +ATOM 1807 HB2 GLU A 111 31.527 28.855 2.798 1.00 16.58 H +ATOM 1808 HB3 GLU A 111 32.329 29.819 1.606 1.00 17.03 H +ATOM 1809 HG2 GLU A 111 34.278 28.198 1.655 1.00 21.51 H +ATOM 1810 HG3 GLU A 111 33.447 27.314 2.885 1.00 21.25 H +ATOM 1811 N GLY A 112 32.149 32.095 2.803 1.00 15.14 N +ATOM 1812 CA GLY A 112 31.175 33.138 2.666 1.00 16.15 C +ATOM 1813 C GLY A 112 31.359 34.387 3.460 1.00 17.08 C +ATOM 1814 O GLY A 112 32.360 34.628 4.064 1.00 16.83 O +ATOM 1815 H GLY A 112 32.795 32.022 2.019 1.00 14.82 H +ATOM 1816 HA2 GLY A 112 31.132 33.391 1.592 1.00 16.24 H +ATOM 1817 HA3 GLY A 112 30.170 32.694 2.841 1.00 16.15 H +ATOM 1818 N ASN A 113 30.301 35.233 3.360 1.00 19.28 N +ATOM 1819 CA ASN A 113 30.280 36.487 4.124 1.00 22.60 C +ATOM 1820 C ASN A 113 28.855 36.591 4.716 1.00 22.26 C +ATOM 1821 O ASN A 113 27.912 36.738 3.868 1.00 23.79 O +ATOM 1822 CB ASN A 113 30.810 37.688 3.329 1.00 28.63 C +ATOM 1823 CG ASN A 113 30.648 38.972 4.118 1.00 33.57 C +ATOM 1824 OD1 ASN A 113 29.768 39.806 3.744 1.00 37.86 O +ATOM 1825 ND2 ASN A 113 31.420 39.138 5.210 1.00 35.48 N +ATOM 1826 H ASN A 113 29.475 35.003 2.850 1.00 18.76 H +ATOM 1827 HA ASN A 113 31.032 36.471 4.876 1.00 22.94 H +ATOM 1828 HB2 ASN A 113 31.861 37.546 3.098 1.00 28.49 H +ATOM 1829 HB3 ASN A 113 30.270 37.767 2.397 1.00 28.46 H +ATOM 1830 HD21 ASN A 113 32.092 38.435 5.441 1.00 34.57 H +ATOM 1831 HD22 ASN A 113 31.309 40.005 5.741 1.00 34.66 H +ATOM 1832 N PRO A 114 28.647 36.467 6.026 1.00 19.70 N +ATOM 1833 CA PRO A 114 29.614 36.247 7.061 1.00 18.02 C +ATOM 1834 C PRO A 114 30.338 34.860 6.807 1.00 15.76 C +ATOM 1835 O PRO A 114 29.769 33.925 6.192 1.00 14.87 O +ATOM 1836 CB PRO A 114 28.775 36.148 8.376 1.00 18.58 C +ATOM 1837 CG PRO A 114 27.338 36.287 8.045 1.00 19.66 C +ATOM 1838 CD PRO A 114 27.271 36.569 6.560 1.00 20.01 C +ATOM 1839 HA PRO A 114 30.305 37.055 7.154 1.00 18.24 H +ATOM 1840 HB2 PRO A 114 28.953 35.316 8.891 1.00 18.60 H +ATOM 1841 HB3 PRO A 114 29.135 36.901 9.033 1.00 18.49 H +ATOM 1842 HG2 PRO A 114 26.865 35.496 8.230 1.00 19.44 H +ATOM 1843 HG3 PRO A 114 26.815 37.084 8.560 1.00 19.60 H +ATOM 1844 HD2 PRO A 114 26.603 35.873 6.083 1.00 20.00 H +ATOM 1845 HD3 PRO A 114 26.878 37.553 6.315 1.00 20.28 H +ATOM 1846 N TYR A 115 31.523 34.826 7.300 1.00 14.43 N +ATOM 1847 CA TYR A 115 32.421 33.646 7.152 1.00 13.79 C +ATOM 1848 C TYR A 115 32.095 32.631 8.196 1.00 13.17 C +ATOM 1849 O TYR A 115 32.476 32.866 9.344 1.00 13.05 O +ATOM 1850 CB TYR A 115 33.832 34.185 7.237 1.00 15.13 C +ATOM 1851 CG TYR A 115 34.940 33.302 6.761 1.00 13.79 C +ATOM 1852 CD1 TYR A 115 34.961 32.843 5.421 1.00 13.97 C +ATOM 1853 CD2 TYR A 115 36.005 32.979 7.594 1.00 13.27 C +ATOM 1854 CE1 TYR A 115 35.984 32.064 4.918 1.00 14.29 C +ATOM 1855 CE2 TYR A 115 37.038 32.212 7.113 1.00 13.41 C +ATOM 1856 CZ TYR A 115 37.052 31.739 5.772 1.00 14.57 C +ATOM 1857 OH TYR A 115 38.078 31.024 5.325 1.00 15.51 O +ATOM 1858 H TYR A 115 31.962 35.592 7.780 1.00 15.41 H +ATOM 1859 HA TYR A 115 32.267 33.225 6.181 1.00 13.79 H +ATOM 1860 HB2 TYR A 115 33.840 35.116 6.607 1.00 14.93 H +ATOM 1861 HB3 TYR A 115 34.015 34.550 8.245 1.00 14.71 H +ATOM 1862 HD1 TYR A 115 34.144 33.100 4.761 1.00 14.23 H +ATOM 1863 HD2 TYR A 115 36.029 33.330 8.607 1.00 13.42 H +ATOM 1864 HE1 TYR A 115 35.980 31.727 3.897 1.00 14.19 H +ATOM 1865 HE2 TYR A 115 37.888 31.938 7.736 1.00 13.95 H +ATOM 1866 HH TYR A 115 37.827 30.197 4.864 1.00 15.27 H +ATOM 1867 N VAL A 116 31.457 31.559 7.768 1.00 11.28 N +ATOM 1868 CA VAL A 116 30.956 30.562 8.720 1.00 10.50 C +ATOM 1869 C VAL A 116 31.330 29.154 8.309 1.00 9.39 C +ATOM 1870 O VAL A 116 31.677 28.881 7.183 1.00 8.75 O +ATOM 1871 CB VAL A 116 29.396 30.786 8.751 1.00 11.29 C +ATOM 1872 CG1 VAL A 116 29.049 32.158 9.367 1.00 12.40 C +ATOM 1873 CG2 VAL A 116 28.729 30.611 7.389 1.00 12.30 C +ATOM 1874 H VAL A 116 31.146 31.455 6.829 1.00 12.32 H +ATOM 1875 HA VAL A 116 31.251 30.837 9.690 1.00 10.47 H +ATOM 1876 HB VAL A 116 28.998 30.026 9.391 1.00 11.51 H +ATOM 1877 HG11 VAL A 116 29.547 32.304 10.282 1.00 11.72 H +ATOM 1878 HG12 VAL A 116 29.339 32.942 8.702 1.00 12.19 H +ATOM 1879 HG13 VAL A 116 27.990 32.273 9.517 1.00 12.07 H +ATOM 1880 HG21 VAL A 116 29.137 29.815 6.804 1.00 11.90 H +ATOM 1881 HG22 VAL A 116 27.673 30.444 7.495 1.00 11.79 H +ATOM 1882 HG23 VAL A 116 28.828 31.504 6.780 1.00 11.59 H +ATOM 1883 N PRO A 117 31.178 28.232 9.269 1.00 9.42 N +ATOM 1884 CA PRO A 117 31.468 26.825 8.989 1.00 8.90 C +ATOM 1885 C PRO A 117 30.416 26.230 8.034 1.00 8.98 C +ATOM 1886 O PRO A 117 29.225 26.381 8.186 1.00 9.71 O +ATOM 1887 CB PRO A 117 31.341 26.095 10.337 1.00 10.12 C +ATOM 1888 CG PRO A 117 31.373 27.174 11.383 1.00 11.10 C +ATOM 1889 CD PRO A 117 30.841 28.445 10.728 1.00 10.64 C +ATOM 1890 HA PRO A 117 32.468 26.768 8.618 1.00 9.27 H +ATOM 1891 HB2 PRO A 117 30.510 25.553 10.423 1.00 9.92 H +ATOM 1892 HB3 PRO A 117 32.095 25.380 10.437 1.00 10.38 H +ATOM 1893 HG2 PRO A 117 30.738 26.969 12.050 1.00 11.03 H +ATOM 1894 HG3 PRO A 117 32.321 27.344 11.820 1.00 10.40 H +ATOM 1895 HD2 PRO A 117 29.815 28.583 10.913 1.00 10.78 H +ATOM 1896 HD3 PRO A 117 31.354 29.289 11.154 1.00 10.50 H +ATOM 1897 N VAL A 118 30.984 25.510 7.067 1.00 8.42 N +ATOM 1898 CA VAL A 118 30.199 24.806 6.062 1.00 9.93 C +ATOM 1899 C VAL A 118 30.470 23.318 5.991 1.00 11.18 C +ATOM 1900 O VAL A 118 29.741 22.570 5.330 1.00 12.25 O +ATOM 1901 CB VAL A 118 30.244 25.494 4.674 1.00 10.97 C +ATOM 1902 CG1 VAL A 118 29.704 26.913 4.765 1.00 11.29 C +ATOM 1903 CG2 VAL A 118 31.639 25.386 4.119 1.00 11.79 C +ATOM 1904 H VAL A 118 31.976 25.447 6.978 1.00 8.74 H +ATOM 1905 HA VAL A 118 29.147 24.925 6.315 1.00 10.29 H +ATOM 1906 HB VAL A 118 29.582 24.871 4.068 1.00 11.26 H +ATOM 1907 HG11 VAL A 118 28.727 26.940 5.204 1.00 10.62 H +ATOM 1908 HG12 VAL A 118 30.319 27.562 5.373 1.00 10.96 H +ATOM 1909 HG13 VAL A 118 29.614 27.388 3.814 1.00 10.95 H +ATOM 1910 HG21 VAL A 118 32.404 25.777 4.773 1.00 11.39 H +ATOM 1911 HG22 VAL A 118 31.919 24.363 3.898 1.00 11.54 H +ATOM 1912 HG23 VAL A 118 31.681 25.924 3.208 1.00 11.49 H +ATOM 1913 N HIS A 119 31.559 22.833 6.615 1.00 10.33 N +ATOM 1914 CA HIS A 119 31.921 21.422 6.588 1.00 10.50 C +ATOM 1915 C HIS A 119 32.648 21.104 7.883 1.00 10.16 C +ATOM 1916 O HIS A 119 33.454 21.868 8.347 1.00 10.37 O +ATOM 1917 CB HIS A 119 32.797 21.201 5.353 1.00 14.62 C +ATOM 1918 CG HIS A 119 33.676 20.032 5.314 1.00 18.83 C +ATOM 1919 ND1 HIS A 119 33.231 18.794 4.947 1.00 21.52 N +ATOM 1920 CD2 HIS A 119 35.026 19.963 5.611 1.00 21.08 C +ATOM 1921 CE1 HIS A 119 34.275 17.972 5.026 1.00 21.22 C +ATOM 1922 NE2 HIS A 119 35.386 18.662 5.425 1.00 22.00 N +ATOM 1923 H HIS A 119 32.149 23.441 7.123 1.00 10.58 H +ATOM 1924 HA HIS A 119 31.052 20.822 6.488 1.00 10.69 H +ATOM 1925 HB2 HIS A 119 32.121 21.164 4.446 1.00 14.46 H +ATOM 1926 HB3 HIS A 119 33.363 22.119 5.220 1.00 14.59 H +ATOM 1927 HD1 HIS A 119 32.293 18.483 4.670 1.00 20.63 H +ATOM 1928 HD2 HIS A 119 35.728 20.698 5.925 1.00 20.61 H +ATOM 1929 HE1 HIS A 119 34.262 16.940 4.798 1.00 20.93 H +ATOM 1930 HE2 HIS A 119 36.327 18.238 5.545 1.00 20.98 H +ATOM 1931 N PHE A 120 32.411 19.929 8.356 1.00 10.00 N +ATOM 1932 CA PHE A 120 33.115 19.358 9.579 1.00 9.79 C +ATOM 1933 C PHE A 120 34.188 18.483 9.001 1.00 10.02 C +ATOM 1934 O PHE A 120 33.898 17.433 8.363 1.00 11.23 O +ATOM 1935 CB PHE A 120 32.124 18.580 10.437 1.00 10.89 C +ATOM 1936 CG PHE A 120 32.747 18.220 11.776 1.00 11.78 C +ATOM 1937 CD1 PHE A 120 33.513 17.087 11.885 1.00 12.75 C +ATOM 1938 CD2 PHE A 120 32.529 19.069 12.843 1.00 13.70 C +ATOM 1939 CE1 PHE A 120 34.128 16.776 13.109 1.00 13.60 C +ATOM 1940 CE2 PHE A 120 33.124 18.742 14.095 1.00 15.76 C +ATOM 1941 CZ PHE A 120 33.928 17.636 14.158 1.00 14.14 C +ATOM 1942 H PHE A 120 31.780 19.255 7.944 1.00 10.66 H +ATOM 1943 HA PHE A 120 33.467 20.119 10.179 1.00 9.95 H +ATOM 1944 HB2 PHE A 120 31.255 19.208 10.563 1.00 10.77 H +ATOM 1945 HB3 PHE A 120 31.849 17.692 9.911 1.00 10.84 H +ATOM 1946 HD1 PHE A 120 33.665 16.485 11.062 1.00 12.98 H +ATOM 1947 HD2 PHE A 120 31.934 19.943 12.738 1.00 13.54 H +ATOM 1948 HE1 PHE A 120 34.720 15.910 13.196 1.00 13.56 H +ATOM 1949 HE2 PHE A 120 32.997 19.358 14.905 1.00 14.60 H +ATOM 1950 HZ PHE A 120 34.374 17.373 15.110 1.00 14.59 H +ATOM 1951 N ASP A 121 35.456 18.826 9.257 1.00 10.06 N +ATOM 1952 CA ASP A 121 36.574 18.085 8.688 1.00 10.32 C +ATOM 1953 C ASP A 121 37.052 16.994 9.556 1.00 10.77 C +ATOM 1954 O ASP A 121 37.267 15.882 9.087 1.00 12.92 O +ATOM 1955 CB ASP A 121 37.687 19.059 8.326 1.00 11.31 C +ATOM 1956 CG ASP A 121 38.591 18.482 7.257 1.00 13.70 C +ATOM 1957 OD1 ASP A 121 38.122 18.056 6.199 1.00 16.84 O +ATOM 1958 OD2 ASP A 121 39.825 18.370 7.422 1.00 12.97 O +ATOM 1959 H ASP A 121 35.662 19.677 9.743 1.00 10.06 H +ATOM 1960 HA ASP A 121 36.276 17.693 7.722 1.00 10.34 H +ATOM 1961 HB2 ASP A 121 37.260 19.981 7.972 1.00 11.21 H +ATOM 1962 HB3 ASP A 121 38.267 19.341 9.191 1.00 11.47 H +ATOM 1963 N ALA A 122 37.258 17.213 10.841 1.00 11.04 N +ATOM 1964 CA ALA A 122 37.795 16.256 11.776 1.00 11.38 C +ATOM 1965 C ALA A 122 37.751 16.751 13.219 1.00 11.84 C +ATOM 1966 O ALA A 122 37.542 17.927 13.504 1.00 11.77 O +ATOM 1967 CB ALA A 122 39.302 16.113 11.434 1.00 11.75 C +ATOM 1968 H ALA A 122 37.091 18.176 11.173 1.00 11.41 H +ATOM 1969 HA ALA A 122 37.368 15.299 11.679 1.00 11.15 H +ATOM 1970 HB1 ALA A 122 39.461 16.045 10.384 1.00 11.47 H +ATOM 1971 HB2 ALA A 122 39.839 16.994 11.764 1.00 11.08 H +ATOM 1972 HB3 ALA A 122 39.689 15.246 11.930 1.00 11.13 H +ATOM 1973 N SER A 123 37.991 15.807 14.114 1.00 14.08 N +ATOM 1974 CA SER A 123 38.148 16.103 15.564 1.00 15.31 C +ATOM 1975 C SER A 123 39.579 15.566 15.888 1.00 16.63 C +ATOM 1976 O SER A 123 39.948 14.450 15.404 1.00 17.90 O +ATOM 1977 CB SER A 123 37.080 15.578 16.451 1.00 16.86 C +ATOM 1978 OG SER A 123 37.175 14.180 16.495 1.00 20.43 O +ATOM 1979 H SER A 123 38.195 14.864 13.840 1.00 14.26 H +ATOM 1980 HA SER A 123 38.175 17.161 15.640 1.00 15.58 H +ATOM 1981 HB2 SER A 123 37.086 16.023 17.452 1.00 17.19 H +ATOM 1982 HB3 SER A 123 36.082 15.824 16.038 1.00 16.92 H +ATOM 1983 HG SER A 123 36.306 13.778 16.534 1.00 21.19 H +ATOM 1984 N VAL A 124 40.342 16.340 16.587 1.00 16.09 N +ATOM 1985 CA VAL A 124 41.740 15.965 16.948 1.00 17.88 C +ATOM 1986 C VAL A 124 41.922 16.191 18.440 1.00 20.04 C +ATOM 1987 O VAL A 124 42.843 15.448 18.971 1.00 22.34 O +ATOM 1988 CB VAL A 124 42.762 16.713 16.059 1.00 17.92 C +ATOM 1989 CG1 VAL A 124 42.668 16.292 14.591 1.00 17.93 C +ATOM 1990 CG2 VAL A 124 42.703 18.191 16.159 1.00 18.00 C +ATOM 1991 OXT VAL A 124 41.303 16.985 19.124 1.00 18.14 O +ATOM 1992 H VAL A 124 40.020 17.226 16.932 1.00 16.17 H +ATOM 1993 HA VAL A 124 41.844 14.898 16.753 1.00 17.83 H +ATOM 1994 HB VAL A 124 43.737 16.380 16.448 1.00 18.20 H +ATOM 1995 HG11 VAL A 124 42.829 15.229 14.496 1.00 17.76 H +ATOM 1996 HG12 VAL A 124 41.725 16.511 14.152 1.00 17.76 H +ATOM 1997 HG13 VAL A 124 43.444 16.755 14.027 1.00 17.86 H +ATOM 1998 HG21 VAL A 124 41.739 18.617 15.892 1.00 17.99 H +ATOM 1999 HG22 VAL A 124 42.923 18.535 17.158 1.00 18.18 H +ATOM 2000 HG23 VAL A 124 43.409 18.677 15.499 1.00 18.08 H +TER 2001 VAL A 124 +CONECT 380 1326 +CONECT 630 1523 +CONECT 915 1791 +CONECT 1031 1137 +CONECT 1137 1031 +CONECT 1326 380 +CONECT 1523 630 +CONECT 1791 915 +CONECT 2002 2003 2007 +CONECT 2003 2002 2004 2005 2006 +CONECT 2004 2003 2008 2009 2010 +CONECT 2005 2003 2011 2012 2013 +CONECT 2006 2003 2014 2015 2016 +CONECT 2007 2002 +CONECT 2008 2004 +CONECT 2009 2004 +CONECT 2010 2004 +CONECT 2011 2005 +CONECT 2012 2005 +CONECT 2013 2005 +CONECT 2014 2006 +CONECT 2015 2006 +CONECT 2016 2006 +MASTER 325 2 1 3 14 0 4 6 1144 1 23 10 +END diff --git a/test/sascalculator/data/debye_test_files/SASDPT4.pdb b/test/sascalculator/data/debye_test_files/SASDPT4.pdb new file mode 100644 index 0000000000..f9ce53bc19 --- /dev/null +++ b/test/sascalculator/data/debye_test_files/SASDPT4.pdb @@ -0,0 +1,2476 @@ +TITLE LYSOZYME C +REMARK THIS IS A SIMULATION BOX +CRYST1 27.070 31.250 33.760 87.98 108.00 112.11 P 1 1 +MODEL 1 +ATOM 1 N LYS A 1 1.984 5.113 14.226 1.00 0.00 N +ATOM 2 H1 LYS A 1 2.958 4.945 14.374 1.00 0.00 H +ATOM 3 H2 LYS A 1 1.583 5.503 15.055 1.00 0.00 H +ATOM 4 H3 LYS A 1 1.526 4.251 14.008 1.00 0.00 H +ATOM 5 CA LYS A 1 1.811 6.069 13.092 1.00 0.00 C +ATOM 6 HA LYS A 1 2.205 5.721 12.241 1.00 0.00 H +ATOM 7 CB LYS A 1 0.325 6.305 12.891 1.00 0.00 C +ATOM 8 HB1 LYS A 1 -0.070 6.589 13.765 1.00 0.00 H +ATOM 9 HB2 LYS A 1 -0.094 5.445 12.599 1.00 0.00 H +ATOM 10 CG LYS A 1 0.013 7.371 11.851 1.00 0.00 C +ATOM 11 HG1 LYS A 1 0.469 7.137 10.993 1.00 0.00 H +ATOM 12 HG2 LYS A 1 0.348 8.255 12.176 1.00 0.00 H +ATOM 13 CD LYS A 1 -1.494 7.455 11.617 1.00 0.00 C +ATOM 14 HD1 LYS A 1 -1.940 7.545 12.507 1.00 0.00 H +ATOM 15 HD2 LYS A 1 -1.787 6.604 11.182 1.00 0.00 H +ATOM 16 CE LYS A 1 -1.966 8.606 10.745 1.00 0.00 C +ATOM 17 HE1 LYS A 1 -1.584 9.455 11.109 1.00 0.00 H +ATOM 18 HE2 LYS A 1 -2.964 8.645 10.787 1.00 0.00 H +ATOM 19 NZ LYS A 1 -1.548 8.473 9.287 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 -1.888 9.258 8.770 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 -0.550 8.442 9.228 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 -1.931 7.632 8.906 1.00 0.00 H +ATOM 23 C LYS A 1 2.502 7.339 13.503 1.00 0.00 C +ATOM 24 O LYS A 1 2.414 7.746 14.659 1.00 0.00 O +ATOM 25 N VAL A 2 3.158 7.981 12.535 1.00 0.00 N +ATOM 26 H VAL A 2 3.247 7.556 11.634 1.00 0.00 H +ATOM 27 CA VAL A 2 3.746 9.291 12.770 1.00 0.00 C +ATOM 28 HA VAL A 2 3.696 9.492 13.748 1.00 0.00 H +ATOM 29 CB VAL A 2 5.230 9.331 12.412 1.00 0.00 C +ATOM 30 HB VAL A 2 5.352 9.135 11.439 1.00 0.00 H +ATOM 31 CG1 VAL A 2 5.756 10.721 12.743 1.00 0.00 C +ATOM 32 1HG1 VAL A 2 6.729 10.772 12.517 1.00 0.00 H +ATOM 33 2HG1 VAL A 2 5.254 11.403 12.211 1.00 0.00 H +ATOM 34 3HG1 VAL A 2 5.631 10.901 13.719 1.00 0.00 H +ATOM 35 CG2 VAL A 2 6.008 8.270 13.158 1.00 0.00 C +ATOM 36 1HG2 VAL A 2 6.973 8.323 12.902 1.00 0.00 H +ATOM 37 2HG2 VAL A 2 5.916 8.419 14.142 1.00 0.00 H +ATOM 38 3HG2 VAL A 2 5.650 7.367 12.923 1.00 0.00 H +ATOM 39 C VAL A 2 2.924 10.265 11.925 1.00 0.00 C +ATOM 40 O VAL A 2 2.943 10.204 10.688 1.00 0.00 O +ATOM 41 N PHE A 3 2.160 11.136 12.605 1.00 0.00 N +ATOM 42 H PHE A 3 2.185 11.136 13.605 1.00 0.00 H +ATOM 43 CA PHE A 3 1.304 12.072 11.917 1.00 0.00 C +ATOM 44 HA PHE A 3 0.878 11.500 11.216 1.00 0.00 H +ATOM 45 CB PHE A 3 0.281 12.692 12.895 1.00 0.00 C +ATOM 46 HB1 PHE A 3 -0.003 13.582 12.539 1.00 0.00 H +ATOM 47 HB2 PHE A 3 0.721 12.813 13.785 1.00 0.00 H +ATOM 48 CG PHE A 3 -0.964 11.872 13.113 1.00 0.00 C +ATOM 49 CD1 PHE A 3 -1.016 10.824 14.029 1.00 0.00 C +ATOM 50 HD1 PHE A 3 -0.197 10.577 14.547 1.00 0.00 H +ATOM 51 CE1 PHE A 3 -2.198 10.119 14.228 1.00 0.00 C +ATOM 52 HE1 PHE A 3 -2.219 9.366 14.886 1.00 0.00 H +ATOM 53 CZ PHE A 3 -3.341 10.444 13.530 1.00 0.00 C +ATOM 54 HZ PHE A 3 -4.190 9.938 13.684 1.00 0.00 H +ATOM 55 CE2 PHE A 3 -3.298 11.485 12.609 1.00 0.00 C +ATOM 56 HE2 PHE A 3 -4.121 11.731 12.096 1.00 0.00 H +ATOM 57 CD2 PHE A 3 -2.117 12.183 12.399 1.00 0.00 C +ATOM 58 HD2 PHE A 3 -2.094 12.921 11.724 1.00 0.00 H +ATOM 59 C PHE A 3 2.098 13.231 11.283 1.00 0.00 C +ATOM 60 O PHE A 3 3.153 13.623 11.748 1.00 0.00 O +ATOM 61 N GLY A 4 1.468 13.810 10.239 1.00 0.00 N +ATOM 62 H GLY A 4 0.771 13.297 9.738 1.00 0.00 H +ATOM 63 CA GLY A 4 1.787 15.159 9.836 1.00 0.00 C +ATOM 64 HA1 GLY A 4 1.562 15.252 8.866 1.00 0.00 H +ATOM 65 HA2 GLY A 4 2.769 15.295 9.965 1.00 0.00 H +ATOM 66 C GLY A 4 1.006 16.175 10.655 1.00 0.00 C +ATOM 67 O GLY A 4 -0.045 15.856 11.213 1.00 0.00 O +ATOM 68 N ARG A 5 1.466 17.469 10.726 1.00 0.00 N +ATOM 69 H ARG A 5 2.269 17.738 10.194 1.00 0.00 H +ATOM 70 CA ARG A 5 0.795 18.453 11.569 1.00 0.00 C +ATOM 71 HA ARG A 5 0.756 18.023 12.471 1.00 0.00 H +ATOM 72 CB ARG A 5 1.611 19.758 11.667 1.00 0.00 C +ATOM 73 HB1 ARG A 5 2.536 19.518 11.962 1.00 0.00 H +ATOM 74 HB2 ARG A 5 1.179 20.336 12.360 1.00 0.00 H +ATOM 75 CG ARG A 5 1.739 20.592 10.386 1.00 0.00 C +ATOM 76 HG1 ARG A 5 0.830 20.874 10.080 1.00 0.00 H +ATOM 77 HG2 ARG A 5 2.176 20.043 9.673 1.00 0.00 H +ATOM 78 CD ARG A 5 2.588 21.833 10.660 1.00 0.00 C +ATOM 79 HD1 ARG A 5 3.499 21.552 10.961 1.00 0.00 H +ATOM 80 HD2 ARG A 5 2.154 22.380 11.376 1.00 0.00 H +ATOM 81 NE ARG A 5 2.760 22.698 9.492 1.00 0.00 N +ATOM 82 HE ARG A 5 3.589 22.585 8.944 1.00 0.00 H +ATOM 83 CZ ARG A 5 1.885 23.625 9.113 1.00 0.00 C +ATOM 84 NH1 ARG A 5 0.738 23.827 9.745 1.00 0.00 N +ATOM 85 1HH1 ARG A 5 0.501 23.271 10.542 1.00 0.00 H +ATOM 86 2HH1 ARG A 5 0.109 24.536 9.425 1.00 0.00 H +ATOM 87 NH2 ARG A 5 2.193 24.396 8.063 1.00 0.00 N +ATOM 88 1HH2 ARG A 5 3.062 24.267 7.586 1.00 0.00 H +ATOM 89 2HH2 ARG A 5 1.554 25.101 7.756 1.00 0.00 H +ATOM 90 C ARG A 5 -0.640 18.704 11.115 1.00 0.00 C +ATOM 91 O ARG A 5 -1.521 18.845 11.937 1.00 0.00 O +ATOM 92 N CYS A 6 -0.808 18.818 9.774 1.00 0.00 N +ATOM 93 H CYS A 6 -0.051 18.682 9.135 1.00 0.00 H +ATOM 94 CA CYS A 6 -2.132 19.145 9.321 1.00 0.00 C +ATOM 95 HA CYS A 6 -2.384 19.887 9.943 1.00 0.00 H +ATOM 96 CB CYS A 6 -2.144 19.643 7.883 1.00 0.00 C +ATOM 97 HB1 CYS A 6 -3.112 19.664 7.632 1.00 0.00 H +ATOM 98 HB2 CYS A 6 -1.681 18.925 7.364 1.00 0.00 H +ATOM 99 SG CYS A 6 -1.338 21.272 7.693 1.00 0.00 S +ATOM 100 C CYS A 6 -3.099 17.960 9.456 1.00 0.00 C +ATOM 101 O CYS A 6 -4.290 18.146 9.760 1.00 0.00 O +ATOM 102 N GLU A 7 -2.589 16.758 9.225 1.00 0.00 N +ATOM 103 H GLU A 7 -1.638 16.676 8.926 1.00 0.00 H +ATOM 104 CA GLU A 7 -3.391 15.554 9.400 1.00 0.00 C +ATOM 105 HA GLU A 7 -4.208 15.662 8.834 1.00 0.00 H +ATOM 106 CB GLU A 7 -2.588 14.336 8.939 1.00 0.00 C +ATOM 107 HB1 GLU A 7 -3.100 13.513 9.185 1.00 0.00 H +ATOM 108 HB2 GLU A 7 -1.711 14.339 9.419 1.00 0.00 H +ATOM 109 CG GLU A 7 -2.312 14.300 7.431 1.00 0.00 C +ATOM 110 HG1 GLU A 7 -3.155 14.571 6.966 1.00 0.00 H +ATOM 111 HG2 GLU A 7 -2.088 13.356 7.191 1.00 0.00 H +ATOM 112 CD GLU A 7 -1.181 15.195 6.897 1.00 0.00 C +ATOM 113 OE1 GLU A 7 -0.505 15.896 7.663 1.00 0.00 O +ATOM 114 OE2 GLU A 7 -0.993 15.128 5.642 1.00 0.00 O +ATOM 115 C GLU A 7 -3.799 15.410 10.865 1.00 0.00 C +ATOM 116 O GLU A 7 -4.948 15.082 11.188 1.00 0.00 O +ATOM 117 N LEU A 8 -2.851 15.654 11.777 1.00 0.00 N +ATOM 118 H LEU A 8 -1.922 15.891 11.493 1.00 0.00 H +ATOM 119 CA LEU A 8 -3.192 15.570 13.188 1.00 0.00 C +ATOM 120 HA LEU A 8 -3.625 14.676 13.303 1.00 0.00 H +ATOM 121 CB LEU A 8 -1.937 15.663 14.057 1.00 0.00 C +ATOM 122 HB1 LEU A 8 -1.510 16.555 13.907 1.00 0.00 H +ATOM 123 HB2 LEU A 8 -1.304 14.939 13.782 1.00 0.00 H +ATOM 124 CG LEU A 8 -2.224 15.512 15.544 1.00 0.00 C +ATOM 125 HG LEU A 8 -2.900 16.196 15.818 1.00 0.00 H +ATOM 126 CD1 LEU A 8 -2.837 14.145 15.862 1.00 0.00 C +ATOM 127 1HD1 LEU A 8 -3.013 14.079 16.844 1.00 0.00 H +ATOM 128 2HD1 LEU A 8 -3.697 14.041 15.362 1.00 0.00 H +ATOM 129 3HD1 LEU A 8 -2.202 13.423 15.588 1.00 0.00 H +ATOM 130 CD2 LEU A 8 -0.930 15.749 16.320 1.00 0.00 C +ATOM 131 1HD2 LEU A 8 -1.106 15.652 17.300 1.00 0.00 H +ATOM 132 2HD2 LEU A 8 -0.244 15.079 16.037 1.00 0.00 H +ATOM 133 3HD2 LEU A 8 -0.592 16.671 16.131 1.00 0.00 H +ATOM 134 C LEU A 8 -4.165 16.678 13.564 1.00 0.00 C +ATOM 135 O LEU A 8 -5.110 16.438 14.331 1.00 0.00 O +ATOM 136 N ALA A 9 -3.955 17.887 13.047 1.00 0.00 N +ATOM 137 H ALA A 9 -3.165 18.043 12.455 1.00 0.00 H +ATOM 138 CA ALA A 9 -4.867 18.981 13.338 1.00 0.00 C +ATOM 139 HA ALA A 9 -4.801 19.148 14.322 1.00 0.00 H +ATOM 140 CB ALA A 9 -4.437 20.231 12.580 1.00 0.00 C +ATOM 141 HB1 ALA A 9 -5.068 20.979 12.785 1.00 0.00 H +ATOM 142 HB2 ALA A 9 -3.512 20.489 12.860 1.00 0.00 H +ATOM 143 HB3 ALA A 9 -4.448 20.045 11.597 1.00 0.00 H +ATOM 144 C ALA A 9 -6.305 18.583 12.960 1.00 0.00 C +ATOM 145 O ALA A 9 -7.238 18.814 13.719 1.00 0.00 O +ATOM 146 N ALA A 10 -6.470 18.020 11.755 1.00 0.00 N +ATOM 147 H ALA A 10 -5.684 17.845 11.163 1.00 0.00 H +ATOM 148 CA ALA A 10 -7.817 17.667 11.324 1.00 0.00 C +ATOM 149 HA ALA A 10 -8.371 18.491 11.443 1.00 0.00 H +ATOM 150 CB ALA A 10 -7.789 17.244 9.854 1.00 0.00 C +ATOM 151 HB1 ALA A 10 -8.713 17.002 9.559 1.00 0.00 H +ATOM 152 HB2 ALA A 10 -7.448 18.001 9.296 1.00 0.00 H +ATOM 153 HB3 ALA A 10 -7.187 16.453 9.746 1.00 0.00 H +ATOM 154 C ALA A 10 -8.419 16.586 12.197 1.00 0.00 C +ATOM 155 O ALA A 10 -9.610 16.638 12.537 1.00 0.00 O +ATOM 156 N ALA A 11 -7.625 15.574 12.565 1.00 0.00 N +ATOM 157 H ALA A 11 -6.677 15.552 12.248 1.00 0.00 H +ATOM 158 CA ALA A 11 -8.119 14.507 13.418 1.00 0.00 C +ATOM 159 HA ALA A 11 -8.935 14.158 12.957 1.00 0.00 H +ATOM 160 CB ALA A 11 -7.081 13.396 13.536 1.00 0.00 C +ATOM 161 HB1 ALA A 11 -7.435 12.670 14.125 1.00 0.00 H +ATOM 162 HB2 ALA A 11 -6.887 13.024 12.629 1.00 0.00 H +ATOM 163 HB3 ALA A 11 -6.240 13.766 13.931 1.00 0.00 H +ATOM 164 C ALA A 11 -8.502 15.042 14.803 1.00 0.00 C +ATOM 165 O ALA A 11 -9.539 14.700 15.357 1.00 0.00 O +ATOM 166 N MET A 12 -7.626 15.893 15.368 1.00 0.00 N +ATOM 167 H MET A 12 -6.775 16.126 14.897 1.00 0.00 H +ATOM 168 CA MET A 12 -7.926 16.470 16.667 1.00 0.00 C +ATOM 169 HA MET A 12 -8.095 15.691 17.270 1.00 0.00 H +ATOM 170 CB MET A 12 -6.728 17.293 17.157 1.00 0.00 C +ATOM 171 HB1 MET A 12 -7.025 17.879 17.911 1.00 0.00 H +ATOM 172 HB2 MET A 12 -6.397 17.861 16.404 1.00 0.00 H +ATOM 173 CG MET A 12 -5.579 16.420 17.646 1.00 0.00 C +ATOM 174 HG1 MET A 12 -5.332 15.830 16.877 1.00 0.00 H +ATOM 175 HG2 MET A 12 -5.951 15.862 18.388 1.00 0.00 H +ATOM 176 SD MET A 12 -4.218 17.487 18.181 1.00 0.00 S +ATOM 177 CE MET A 12 -3.432 16.427 19.386 1.00 0.00 C +ATOM 178 HE1 MET A 12 -2.641 16.897 19.777 1.00 0.00 H +ATOM 179 HE2 MET A 12 -4.083 16.208 20.113 1.00 0.00 H +ATOM 180 HE3 MET A 12 -3.132 15.583 18.942 1.00 0.00 H +ATOM 181 C MET A 12 -9.184 17.332 16.618 1.00 0.00 C +ATOM 182 O MET A 12 -9.977 17.328 17.556 1.00 0.00 O +ATOM 183 N LYS A 13 -9.373 18.072 15.530 1.00 0.00 N +ATOM 184 H LYS A 13 -8.688 18.061 14.802 1.00 0.00 H +ATOM 185 CA LYS A 13 -10.563 18.899 15.383 1.00 0.00 C +ATOM 186 HA LYS A 13 -10.614 19.473 16.200 1.00 0.00 H +ATOM 187 CB LYS A 13 -10.433 19.821 14.201 1.00 0.00 C +ATOM 188 HB1 LYS A 13 -10.345 19.269 13.372 1.00 0.00 H +ATOM 189 HB2 LYS A 13 -9.612 20.379 14.319 1.00 0.00 H +ATOM 190 CG LYS A 13 -11.677 20.734 14.093 1.00 0.00 C +ATOM 191 HG1 LYS A 13 -11.813 21.223 14.955 1.00 0.00 H +ATOM 192 HG2 LYS A 13 -12.486 20.181 13.892 1.00 0.00 H +ATOM 193 CD LYS A 13 -11.424 21.749 12.937 1.00 0.00 C +ATOM 194 HD1 LYS A 13 -11.178 21.263 12.099 1.00 0.00 H +ATOM 195 HD2 LYS A 13 -10.688 22.379 13.186 1.00 0.00 H +ATOM 196 CE LYS A 13 -12.646 22.548 12.667 1.00 0.00 C +ATOM 197 HE1 LYS A 13 -12.872 23.076 13.486 1.00 0.00 H +ATOM 198 HE2 LYS A 13 -13.398 21.924 12.454 1.00 0.00 H +ATOM 199 NZ LYS A 13 -12.530 23.479 11.568 1.00 0.00 N +ATOM 200 HZ1 LYS A 13 -13.393 23.972 11.457 1.00 0.00 H +ATOM 201 HZ2 LYS A 13 -11.796 24.131 11.759 1.00 0.00 H +ATOM 202 HZ3 LYS A 13 -12.321 22.979 10.728 1.00 0.00 H +ATOM 203 C LYS A 13 -11.813 18.017 15.298 1.00 0.00 C +ATOM 204 O LYS A 13 -12.834 18.305 15.922 1.00 0.00 O +ATOM 205 N ARG A 14 -11.752 16.928 14.519 1.00 0.00 N +ATOM 206 H ARG A 14 -10.924 16.732 13.994 1.00 0.00 H +ATOM 207 CA ARG A 14 -12.899 16.029 14.440 1.00 0.00 C +ATOM 208 HA ARG A 14 -13.649 16.620 14.143 1.00 0.00 H +ATOM 209 CB ARG A 14 -12.680 14.875 13.414 1.00 0.00 C +ATOM 210 HB1 ARG A 14 -13.392 14.183 13.536 1.00 0.00 H +ATOM 211 HB2 ARG A 14 -11.783 14.461 13.568 1.00 0.00 H +ATOM 212 CG ARG A 14 -12.738 15.374 11.975 1.00 0.00 C +ATOM 213 HG1 ARG A 14 -11.964 15.985 11.811 1.00 0.00 H +ATOM 214 HG2 ARG A 14 -13.593 15.875 11.839 1.00 0.00 H +ATOM 215 CD ARG A 14 -12.677 14.227 10.980 1.00 0.00 C +ATOM 216 HD1 ARG A 14 -12.830 14.582 10.057 1.00 0.00 H +ATOM 217 HD2 ARG A 14 -13.387 13.559 11.202 1.00 0.00 H +ATOM 218 NE ARG A 14 -11.399 13.522 10.973 1.00 0.00 N +ATOM 219 HE ARG A 14 -11.309 12.756 11.609 1.00 0.00 H +ATOM 220 CZ ARG A 14 -10.378 13.780 10.238 1.00 0.00 C +ATOM 221 NH1 ARG A 14 -10.392 14.804 9.390 1.00 0.00 N +ATOM 222 1HH1 ARG A 14 -11.204 15.384 9.319 1.00 0.00 H +ATOM 223 2HH1 ARG A 14 -9.591 14.995 8.823 1.00 0.00 H +ATOM 224 NH2 ARG A 14 -9.257 13.051 10.327 1.00 0.00 N +ATOM 225 1HH2 ARG A 14 -9.205 12.291 10.974 1.00 0.00 H +ATOM 226 2HH2 ARG A 14 -8.472 13.267 9.746 1.00 0.00 H +ATOM 227 C ARG A 14 -13.248 15.482 15.790 1.00 0.00 C +ATOM 228 O ARG A 14 -14.430 15.235 16.075 1.00 0.00 O +ATOM 229 N HIS A 15 -12.249 15.252 16.646 1.00 0.00 N +ATOM 230 H HIS A 15 -11.315 15.448 16.348 1.00 0.00 H +ATOM 231 CA HIS A 15 -12.449 14.731 17.991 1.00 0.00 C +ATOM 232 HA HIS A 15 -13.308 14.228 17.894 1.00 0.00 H +ATOM 233 CB HIS A 15 -11.313 13.776 18.427 1.00 0.00 C +ATOM 234 HB1 HIS A 15 -11.482 13.486 19.369 1.00 0.00 H +ATOM 235 HB2 HIS A 15 -10.444 14.269 18.381 1.00 0.00 H +ATOM 236 CG HIS A 15 -11.208 12.522 17.544 1.00 0.00 C +ATOM 237 ND1 HIS A 15 -10.812 12.174 16.312 1.00 0.00 N +ATOM 238 CE1 HIS A 15 -11.045 10.864 16.162 1.00 0.00 C +ATOM 239 HE1 HIS A 15 -10.857 10.333 15.336 1.00 0.00 H +ATOM 240 NE2 HIS A 15 -11.543 10.403 17.237 1.00 0.00 N +ATOM 241 HE2 HIS A 15 -11.807 9.450 17.385 1.00 0.00 H +ATOM 242 CD2 HIS A 15 -11.661 11.379 18.139 1.00 0.00 C +ATOM 243 HD2 HIS A 15 -12.013 11.291 19.071 1.00 0.00 H +ATOM 244 C HIS A 15 -12.709 15.795 19.022 1.00 0.00 C +ATOM 245 O HIS A 15 -12.753 15.505 20.196 1.00 0.00 O +ATOM 246 N GLY A 16 -12.964 17.064 18.598 1.00 0.00 N +ATOM 247 H GLY A 16 -12.807 17.299 17.639 1.00 0.00 H +ATOM 248 CA GLY A 16 -13.454 18.075 19.496 1.00 0.00 C +ATOM 249 HA1 GLY A 16 -14.076 17.619 20.132 1.00 0.00 H +ATOM 250 HA2 GLY A 16 -13.966 18.731 18.941 1.00 0.00 H +ATOM 251 C GLY A 16 -12.431 18.819 20.285 1.00 0.00 C +ATOM 252 O GLY A 16 -12.824 19.479 21.236 1.00 0.00 O +ATOM 253 N LEU A 17 -11.136 18.836 19.887 1.00 0.00 N +ATOM 254 H LEU A 17 -10.853 18.336 19.069 1.00 0.00 H +ATOM 255 CA LEU A 17 -10.150 19.598 20.671 1.00 0.00 C +ATOM 256 HA LEU A 17 -10.566 19.572 21.580 1.00 0.00 H +ATOM 257 CB LEU A 17 -8.731 18.969 20.561 1.00 0.00 C +ATOM 258 HB1 LEU A 17 -8.068 19.618 20.935 1.00 0.00 H +ATOM 259 HB2 LEU A 17 -8.531 18.808 19.595 1.00 0.00 H +ATOM 260 CG LEU A 17 -8.581 17.623 21.322 1.00 0.00 C +ATOM 261 HG LEU A 17 -9.244 16.966 20.962 1.00 0.00 H +ATOM 262 CD1 LEU A 17 -7.176 17.090 21.117 1.00 0.00 C +ATOM 263 1HD1 LEU A 17 -7.074 16.223 21.605 1.00 0.00 H +ATOM 264 2HD1 LEU A 17 -7.014 16.944 20.141 1.00 0.00 H +ATOM 265 3HD1 LEU A 17 -6.514 17.751 21.470 1.00 0.00 H +ATOM 266 CD2 LEU A 17 -8.859 17.778 22.818 1.00 0.00 C +ATOM 267 1HD2 LEU A 17 -8.752 16.893 23.270 1.00 0.00 H +ATOM 268 2HD2 LEU A 17 -8.213 18.433 23.211 1.00 0.00 H +ATOM 269 3HD2 LEU A 17 -9.793 18.110 22.951 1.00 0.00 H +ATOM 270 C LEU A 17 -10.023 21.024 20.340 1.00 0.00 C +ATOM 271 O LEU A 17 -9.456 21.762 21.171 1.00 0.00 O +ATOM 272 N ASP A 18 -10.473 21.485 19.187 1.00 0.00 N +ATOM 273 H ASP A 18 -10.957 20.891 18.544 1.00 0.00 H +ATOM 274 CA ASP A 18 -10.239 22.884 18.888 1.00 0.00 C +ATOM 275 HA ASP A 18 -9.257 23.013 19.026 1.00 0.00 H +ATOM 276 CB ASP A 18 -10.604 23.241 17.441 1.00 0.00 C +ATOM 277 HB1 ASP A 18 -11.578 23.064 17.298 1.00 0.00 H +ATOM 278 HB2 ASP A 18 -10.067 22.671 16.820 1.00 0.00 H +ATOM 279 CG ASP A 18 -10.323 24.703 17.125 1.00 0.00 C +ATOM 280 OD1 ASP A 18 -9.437 25.335 17.706 1.00 0.00 O +ATOM 281 OD2 ASP A 18 -11.001 25.213 16.212 1.00 0.00 O +ATOM 282 C ASP A 18 -11.080 23.737 19.834 1.00 0.00 C +ATOM 283 O ASP A 18 -12.309 23.693 19.776 1.00 0.00 O +ATOM 284 N ASN A 19 -10.413 24.530 20.675 1.00 0.00 N +ATOM 285 H ASN A 19 -9.414 24.546 20.628 1.00 0.00 H +ATOM 286 CA ASN A 19 -11.082 25.375 21.661 1.00 0.00 C +ATOM 287 HA ASN A 19 -10.319 25.918 22.013 1.00 0.00 H +ATOM 288 CB ASN A 19 -12.114 26.342 21.059 1.00 0.00 C +ATOM 289 HB1 ASN A 19 -12.977 25.856 20.919 1.00 0.00 H +ATOM 290 HB2 ASN A 19 -11.775 26.680 20.181 1.00 0.00 H +ATOM 291 CG ASN A 19 -12.364 27.530 21.977 1.00 0.00 C +ATOM 292 OD1 ASN A 19 -11.455 28.034 22.646 1.00 0.00 O +ATOM 293 ND2 ASN A 19 -13.603 28.007 21.966 1.00 0.00 N +ATOM 294 1HD2 ASN A 19 -14.296 27.586 21.380 1.00 0.00 H +ATOM 295 2HD2 ASN A 19 -13.844 28.787 22.543 1.00 0.00 H +ATOM 296 C ASN A 19 -11.670 24.576 22.810 1.00 0.00 C +ATOM 297 O ASN A 19 -12.469 25.126 23.586 1.00 0.00 O +ATOM 298 N TYR A 20 -11.243 23.333 22.984 1.00 0.00 N +ATOM 299 H TYR A 20 -10.600 22.930 22.333 1.00 0.00 H +ATOM 300 CA TYR A 20 -11.710 22.554 24.124 1.00 0.00 C +ATOM 301 HA TYR A 20 -12.709 22.587 24.109 1.00 0.00 H +ATOM 302 CB TYR A 20 -11.250 21.088 23.999 1.00 0.00 C +ATOM 303 HB1 TYR A 20 -10.251 21.048 24.024 1.00 0.00 H +ATOM 304 HB2 TYR A 20 -11.577 20.708 23.134 1.00 0.00 H +ATOM 305 CG TYR A 20 -11.808 20.259 25.148 1.00 0.00 C +ATOM 306 CD1 TYR A 20 -13.070 19.764 25.093 1.00 0.00 C +ATOM 307 HD1 TYR A 20 -13.621 19.934 24.276 1.00 0.00 H +ATOM 308 CE1 TYR A 20 -13.617 19.035 26.125 1.00 0.00 C +ATOM 309 HE1 TYR A 20 -14.543 18.668 26.040 1.00 0.00 H +ATOM 310 CZ TYR A 20 -12.909 18.815 27.249 1.00 0.00 C +ATOM 311 OH TYR A 20 -13.371 18.123 28.318 1.00 0.00 O +ATOM 312 HH TYR A 20 -12.666 18.094 29.027 1.00 0.00 H +ATOM 313 CE2 TYR A 20 -11.658 19.290 27.360 1.00 0.00 C +ATOM 314 HE2 TYR A 20 -11.131 19.119 28.192 1.00 0.00 H +ATOM 315 CD2 TYR A 20 -11.089 20.027 26.308 1.00 0.00 C +ATOM 316 HD2 TYR A 20 -10.160 20.386 26.398 1.00 0.00 H +ATOM 317 C TYR A 20 -11.173 23.193 25.411 1.00 0.00 C +ATOM 318 O TYR A 20 -9.964 23.373 25.561 1.00 0.00 O +ATOM 319 N ARG A 21 -12.127 23.585 26.249 1.00 0.00 N +ATOM 320 H ARG A 21 -13.080 23.375 26.029 1.00 0.00 H +ATOM 321 CA ARG A 21 -11.829 24.316 27.486 1.00 0.00 C +ATOM 322 HA ARG A 21 -12.723 24.646 27.789 1.00 0.00 H +ATOM 323 CB ARG A 21 -11.272 23.417 28.573 1.00 0.00 C +ATOM 324 HB1 ARG A 21 -11.066 23.991 29.365 1.00 0.00 H +ATOM 325 HB2 ARG A 21 -10.427 23.010 28.227 1.00 0.00 H +ATOM 326 CG ARG A 21 -12.222 22.278 29.021 1.00 0.00 C +ATOM 327 HG1 ARG A 21 -11.736 21.654 29.632 1.00 0.00 H +ATOM 328 HG2 ARG A 21 -12.547 21.775 28.220 1.00 0.00 H +ATOM 329 CD ARG A 21 -13.418 22.857 29.758 1.00 0.00 C +ATOM 330 HD1 ARG A 21 -14.011 23.347 29.119 1.00 0.00 H +ATOM 331 HD2 ARG A 21 -13.110 23.483 30.475 1.00 0.00 H +ATOM 332 NE ARG A 21 -14.207 21.845 30.384 1.00 0.00 N +ATOM 333 HE ARG A 21 -14.086 21.757 31.373 1.00 0.00 H +ATOM 334 CZ ARG A 21 -15.054 21.028 29.856 1.00 0.00 C +ATOM 335 NH1 ARG A 21 -15.343 21.239 28.508 1.00 0.00 N +ATOM 336 1HH1 ARG A 21 -14.902 21.988 28.013 1.00 0.00 H +ATOM 337 2HH1 ARG A 21 -15.992 20.642 28.036 1.00 0.00 H +ATOM 338 NH2 ARG A 21 -15.697 20.090 30.578 1.00 0.00 N +ATOM 339 1HH2 ARG A 21 -15.524 20.009 31.560 1.00 0.00 H +ATOM 340 2HH2 ARG A 21 -16.347 19.474 30.132 1.00 0.00 H +ATOM 341 C ARG A 21 -10.870 25.497 27.223 1.00 0.00 C +ATOM 342 O ARG A 21 -10.035 25.868 28.037 1.00 0.00 O +ATOM 343 N GLY A 22 -11.077 26.152 26.086 1.00 0.00 N +ATOM 344 H GLY A 22 -11.751 25.799 25.437 1.00 0.00 H +ATOM 345 CA GLY A 22 -10.356 27.359 25.763 1.00 0.00 C +ATOM 346 HA1 GLY A 22 -10.296 27.888 26.610 1.00 0.00 H +ATOM 347 HA2 GLY A 22 -10.917 27.855 25.100 1.00 0.00 H +ATOM 348 C GLY A 22 -8.960 27.184 25.193 1.00 0.00 C +ATOM 349 O GLY A 22 -8.245 28.180 25.080 1.00 0.00 O +ATOM 350 N TYR A 23 -8.608 25.950 24.792 1.00 0.00 N +ATOM 351 H TYR A 23 -9.258 25.195 24.885 1.00 0.00 H +ATOM 352 CA TYR A 23 -7.295 25.702 24.226 1.00 0.00 C +ATOM 353 HA TYR A 23 -6.761 26.531 24.395 1.00 0.00 H +ATOM 354 CB TYR A 23 -6.637 24.493 24.907 1.00 0.00 C +ATOM 355 HB1 TYR A 23 -5.832 24.214 24.383 1.00 0.00 H +ATOM 356 HB2 TYR A 23 -7.290 23.736 24.943 1.00 0.00 H +ATOM 357 CG TYR A 23 -6.205 24.825 26.314 1.00 0.00 C +ATOM 358 CD1 TYR A 23 -5.065 25.581 26.567 1.00 0.00 C +ATOM 359 HD1 TYR A 23 -4.538 25.929 25.792 1.00 0.00 H +ATOM 360 CE1 TYR A 23 -4.628 25.873 27.862 1.00 0.00 C +ATOM 361 HE1 TYR A 23 -3.804 26.419 28.016 1.00 0.00 H +ATOM 362 CZ TYR A 23 -5.369 25.385 28.928 1.00 0.00 C +ATOM 363 OH TYR A 23 -4.936 25.539 30.238 1.00 0.00 O +ATOM 364 HH TYR A 23 -5.600 25.124 30.860 1.00 0.00 H +ATOM 365 CE2 TYR A 23 -6.521 24.664 28.710 1.00 0.00 C +ATOM 366 HE2 TYR A 23 -7.055 24.334 29.488 1.00 0.00 H +ATOM 367 CD2 TYR A 23 -6.951 24.389 27.402 1.00 0.00 C +ATOM 368 HD2 TYR A 23 -7.797 23.877 27.253 1.00 0.00 H +ATOM 369 C TYR A 23 -7.442 25.418 22.725 1.00 0.00 C +ATOM 370 O TYR A 23 -8.062 24.465 22.296 1.00 0.00 O +ATOM 371 N SER A 24 -6.879 26.352 21.945 1.00 0.00 N +ATOM 372 H SER A 24 -6.373 27.107 22.361 1.00 0.00 H +ATOM 373 CA SER A 24 -6.998 26.275 20.510 1.00 0.00 C +ATOM 374 HA SER A 24 -7.983 26.260 20.341 1.00 0.00 H +ATOM 375 CB SER A 24 -6.333 27.483 19.872 1.00 0.00 C +ATOM 376 HB1 SER A 24 -6.690 28.334 20.256 1.00 0.00 H +ATOM 377 HB2 SER A 24 -6.464 27.484 18.881 1.00 0.00 H +ATOM 378 OG SER A 24 -4.936 27.413 20.144 1.00 0.00 O +ATOM 379 HG SER A 24 -4.476 28.200 19.733 1.00 0.00 H +ATOM 380 C SER A 24 -6.314 25.013 19.965 1.00 0.00 C +ATOM 381 O SER A 24 -5.394 24.433 20.546 1.00 0.00 O +ATOM 382 N LEU A 25 -6.761 24.662 18.751 1.00 0.00 N +ATOM 383 H LEU A 25 -7.503 25.180 18.326 1.00 0.00 H +ATOM 384 CA LEU A 25 -6.172 23.532 18.049 1.00 0.00 C +ATOM 385 HA LEU A 25 -6.381 22.724 18.599 1.00 0.00 H +ATOM 386 CB LEU A 25 -6.815 23.443 16.672 1.00 0.00 C +ATOM 387 HB1 LEU A 25 -6.472 24.205 16.123 1.00 0.00 H +ATOM 388 HB2 LEU A 25 -7.804 23.535 16.788 1.00 0.00 H +ATOM 389 CG LEU A 25 -6.558 22.163 15.898 1.00 0.00 C +ATOM 390 HG LEU A 25 -5.568 22.052 15.807 1.00 0.00 H +ATOM 391 CD1 LEU A 25 -7.068 20.921 16.626 1.00 0.00 C +ATOM 392 1HD1 LEU A 25 -6.874 20.109 16.075 1.00 0.00 H +ATOM 393 2HD1 LEU A 25 -6.609 20.841 17.511 1.00 0.00 H +ATOM 394 3HD1 LEU A 25 -8.055 21.000 16.768 1.00 0.00 H +ATOM 395 CD2 LEU A 25 -7.223 22.286 14.527 1.00 0.00 C +ATOM 396 1HD2 LEU A 25 -7.063 21.450 14.003 1.00 0.00 H +ATOM 397 2HD2 LEU A 25 -8.207 22.423 14.645 1.00 0.00 H +ATOM 398 3HD2 LEU A 25 -6.834 23.066 14.037 1.00 0.00 H +ATOM 399 C LEU A 25 -4.648 23.619 17.956 1.00 0.00 C +ATOM 400 O LEU A 25 -3.963 22.606 18.111 1.00 0.00 O +ATOM 401 N GLY A 26 -4.118 24.827 17.691 1.00 0.00 N +ATOM 402 H GLY A 26 -4.706 25.626 17.569 1.00 0.00 H +ATOM 403 CA GLY A 26 -2.680 24.946 17.586 1.00 0.00 C +ATOM 404 HA1 GLY A 26 -2.476 25.895 17.345 1.00 0.00 H +ATOM 405 HA2 GLY A 26 -2.384 24.343 16.845 1.00 0.00 H +ATOM 406 C GLY A 26 -1.950 24.576 18.869 1.00 0.00 C +ATOM 407 O GLY A 26 -0.848 24.027 18.827 1.00 0.00 O +ATOM 408 N ASN A 27 -2.543 24.897 20.030 1.00 0.00 N +ATOM 409 H ASN A 27 -3.384 25.437 20.036 1.00 0.00 H +ATOM 410 CA ASN A 27 -1.946 24.449 21.278 1.00 0.00 C +ATOM 411 HA ASN A 27 -1.036 24.863 21.268 1.00 0.00 H +ATOM 412 CB ASN A 27 -2.780 24.937 22.474 1.00 0.00 C +ATOM 413 HB1 ASN A 27 -2.584 24.360 23.267 1.00 0.00 H +ATOM 414 HB2 ASN A 27 -3.751 24.870 22.245 1.00 0.00 H +ATOM 415 CG ASN A 27 -2.460 26.384 22.831 1.00 0.00 C +ATOM 416 OD1 ASN A 27 -1.379 26.667 23.292 1.00 0.00 O +ATOM 417 ND2 ASN A 27 -3.395 27.290 22.667 1.00 0.00 N +ATOM 418 1HD2 ASN A 27 -4.293 27.024 22.315 1.00 0.00 H +ATOM 419 2HD2 ASN A 27 -3.210 28.246 22.894 1.00 0.00 H +ATOM 420 C ASN A 27 -1.809 22.924 21.344 1.00 0.00 C +ATOM 421 O ASN A 27 -0.789 22.410 21.812 1.00 0.00 O +ATOM 422 N TRP A 28 -2.862 22.214 20.931 1.00 0.00 N +ATOM 423 H TRP A 28 -3.666 22.688 20.573 1.00 0.00 H +ATOM 424 CA TRP A 28 -2.856 20.757 20.995 1.00 0.00 C +ATOM 425 HA TRP A 28 -2.551 20.543 21.923 1.00 0.00 H +ATOM 426 CB TRP A 28 -4.274 20.221 20.729 1.00 0.00 C +ATOM 427 HB1 TRP A 28 -4.251 19.222 20.692 1.00 0.00 H +ATOM 428 HB2 TRP A 28 -4.607 20.579 19.856 1.00 0.00 H +ATOM 429 CG TRP A 28 -5.244 20.614 21.780 1.00 0.00 C +ATOM 430 CD1 TRP A 28 -6.217 21.567 21.693 1.00 0.00 C +ATOM 431 HD1 TRP A 28 -6.408 22.126 20.886 1.00 0.00 H +ATOM 432 NE1 TRP A 28 -6.892 21.640 22.883 1.00 0.00 N +ATOM 433 HE1 TRP A 28 -7.650 22.262 23.079 1.00 0.00 H +ATOM 434 CE2 TRP A 28 -6.373 20.738 23.757 1.00 0.00 C +ATOM 435 CZ2 TRP A 28 -6.711 20.427 25.093 1.00 0.00 C +ATOM 436 HZ2 TRP A 28 -7.443 20.909 25.574 1.00 0.00 H +ATOM 437 CH2 TRP A 28 -5.983 19.426 25.701 1.00 0.00 C +ATOM 438 HH2 TRP A 28 -6.218 19.167 26.638 1.00 0.00 H +ATOM 439 CZ3 TRP A 28 -4.932 18.757 25.068 1.00 0.00 C +ATOM 440 HZ3 TRP A 28 -4.418 18.056 25.562 1.00 0.00 H +ATOM 441 CE3 TRP A 28 -4.603 19.060 23.768 1.00 0.00 C +ATOM 442 HE3 TRP A 28 -3.859 18.577 23.307 1.00 0.00 H +ATOM 443 CD2 TRP A 28 -5.332 20.062 23.096 1.00 0.00 C +ATOM 444 C TRP A 28 -1.864 20.139 20.011 1.00 0.00 C +ATOM 445 O TRP A 28 -1.181 19.165 20.332 1.00 0.00 O +ATOM 446 N VAL A 29 -1.817 20.697 18.785 1.00 0.00 N +ATOM 447 H VAL A 29 -2.424 21.457 18.555 1.00 0.00 H +ATOM 448 CA VAL A 29 -0.876 20.186 17.797 1.00 0.00 C +ATOM 449 HA VAL A 29 -1.008 19.196 17.750 1.00 0.00 H +ATOM 450 CB VAL A 29 -1.183 20.788 16.417 1.00 0.00 C +ATOM 451 HB VAL A 29 -1.173 21.784 16.501 1.00 0.00 H +ATOM 452 CG1 VAL A 29 -0.122 20.380 15.386 1.00 0.00 C +ATOM 453 1HG1 VAL A 29 -0.346 20.785 14.499 1.00 0.00 H +ATOM 454 2HG1 VAL A 29 0.775 20.706 15.684 1.00 0.00 H +ATOM 455 3HG1 VAL A 29 -0.104 19.384 15.303 1.00 0.00 H +ATOM 456 CG2 VAL A 29 -2.565 20.343 15.946 1.00 0.00 C +ATOM 457 1HG2 VAL A 29 -2.755 20.740 15.048 1.00 0.00 H +ATOM 458 2HG2 VAL A 29 -2.590 19.345 15.882 1.00 0.00 H +ATOM 459 3HG2 VAL A 29 -3.256 20.652 16.600 1.00 0.00 H +ATOM 460 C VAL A 29 0.556 20.453 18.255 1.00 0.00 C +ATOM 461 O VAL A 29 1.426 19.586 18.156 1.00 0.00 O +ATOM 462 N CYS A 30 0.812 21.676 18.756 1.00 0.00 N +ATOM 463 H CYS A 30 0.090 22.368 18.765 1.00 0.00 H +ATOM 464 CA CYS A 30 2.126 22.000 19.284 1.00 0.00 C +ATOM 465 HA CYS A 30 2.789 21.866 18.548 1.00 0.00 H +ATOM 466 CB CYS A 30 2.090 23.467 19.742 1.00 0.00 C +ATOM 467 HB1 CYS A 30 1.388 23.496 20.454 1.00 0.00 H +ATOM 468 HB2 CYS A 30 1.775 23.978 18.942 1.00 0.00 H +ATOM 469 SG CYS A 30 3.691 24.065 20.342 1.00 0.00 S +ATOM 470 C CYS A 30 2.514 21.051 20.422 1.00 0.00 C +ATOM 471 O CYS A 30 3.642 20.563 20.489 1.00 0.00 O +ATOM 472 N ALA A 31 1.557 20.769 21.329 1.00 0.00 N +ATOM 473 H ALA A 31 0.644 21.167 21.246 1.00 0.00 H +ATOM 474 CA ALA A 31 1.877 19.876 22.429 1.00 0.00 C +ATOM 475 HA ALA A 31 2.638 20.306 22.915 1.00 0.00 H +ATOM 476 CB ALA A 31 0.677 19.733 23.361 1.00 0.00 C +ATOM 477 HB1 ALA A 31 0.911 19.116 24.113 1.00 0.00 H +ATOM 478 HB2 ALA A 31 0.432 20.630 23.729 1.00 0.00 H +ATOM 479 HB3 ALA A 31 -0.098 19.359 22.852 1.00 0.00 H +ATOM 480 C ALA A 31 2.299 18.505 21.896 1.00 0.00 C +ATOM 481 O ALA A 31 3.268 17.909 22.381 1.00 0.00 O +ATOM 482 N ALA A 32 1.554 17.978 20.913 1.00 0.00 N +ATOM 483 H ALA A 32 0.762 18.476 20.559 1.00 0.00 H +ATOM 484 CA ALA A 32 1.905 16.681 20.367 1.00 0.00 C +ATOM 485 HA ALA A 32 1.956 16.071 21.158 1.00 0.00 H +ATOM 486 CB ALA A 32 0.820 16.238 19.384 1.00 0.00 C +ATOM 487 HB1 ALA A 32 1.058 15.344 19.005 1.00 0.00 H +ATOM 488 HB2 ALA A 32 -0.057 16.175 19.861 1.00 0.00 H +ATOM 489 HB3 ALA A 32 0.749 16.906 18.643 1.00 0.00 H +ATOM 490 C ALA A 32 3.267 16.703 19.667 1.00 0.00 C +ATOM 491 O ALA A 32 4.039 15.737 19.758 1.00 0.00 O +ATOM 492 N LYS A 33 3.566 17.789 18.949 1.00 0.00 N +ATOM 493 H LYS A 33 2.905 18.536 18.875 1.00 0.00 H +ATOM 494 CA LYS A 33 4.856 17.888 18.271 1.00 0.00 C +ATOM 495 HA LYS A 33 4.862 17.160 17.586 1.00 0.00 H +ATOM 496 CB LYS A 33 5.001 19.276 17.613 1.00 0.00 C +ATOM 497 HB1 LYS A 33 4.751 19.975 18.283 1.00 0.00 H +ATOM 498 HB2 LYS A 33 4.379 19.326 16.831 1.00 0.00 H +ATOM 499 CG LYS A 33 6.424 19.567 17.119 1.00 0.00 C +ATOM 500 HG1 LYS A 33 7.052 19.454 17.889 1.00 0.00 H +ATOM 501 HG2 LYS A 33 6.457 20.513 16.798 1.00 0.00 H +ATOM 502 CD LYS A 33 6.912 18.679 15.991 1.00 0.00 C +ATOM 503 HD1 LYS A 33 6.336 18.823 15.186 1.00 0.00 H +ATOM 504 HD2 LYS A 33 6.853 17.722 16.276 1.00 0.00 H +ATOM 505 CE LYS A 33 8.357 19.017 15.646 1.00 0.00 C +ATOM 506 HE1 LYS A 33 8.934 18.886 16.452 1.00 0.00 H +ATOM 507 HE2 LYS A 33 8.417 19.969 15.345 1.00 0.00 H +ATOM 508 NZ LYS A 33 8.870 18.154 14.562 1.00 0.00 N +ATOM 509 HZ1 LYS A 33 9.818 18.401 14.360 1.00 0.00 H +ATOM 510 HZ2 LYS A 33 8.829 17.197 14.850 1.00 0.00 H +ATOM 511 HZ3 LYS A 33 8.311 18.280 13.743 1.00 0.00 H +ATOM 512 C LYS A 33 5.992 17.677 19.266 1.00 0.00 C +ATOM 513 O LYS A 33 6.944 16.932 19.001 1.00 0.00 O +ATOM 514 N PHE A 34 5.924 18.402 20.393 1.00 0.00 N +ATOM 515 H PHE A 34 5.108 18.940 20.604 1.00 0.00 H +ATOM 516 CA PHE A 34 7.055 18.392 21.299 1.00 0.00 C +ATOM 517 HA PHE A 34 7.842 18.176 20.721 1.00 0.00 H +ATOM 518 CB PHE A 34 7.270 19.786 21.896 1.00 0.00 C +ATOM 519 HB1 PHE A 34 7.979 19.748 22.600 1.00 0.00 H +ATOM 520 HB2 PHE A 34 6.417 20.117 22.299 1.00 0.00 H +ATOM 521 CG PHE A 34 7.703 20.736 20.816 1.00 0.00 C +ATOM 522 CD1 PHE A 34 6.815 21.670 20.285 1.00 0.00 C +ATOM 523 HD1 PHE A 34 5.887 21.733 20.652 1.00 0.00 H +ATOM 524 CE1 PHE A 34 7.206 22.521 19.243 1.00 0.00 C +ATOM 525 HE1 PHE A 34 6.568 23.198 18.878 1.00 0.00 H +ATOM 526 CZ PHE A 34 8.491 22.414 18.722 1.00 0.00 C +ATOM 527 HZ PHE A 34 8.774 23.014 17.974 1.00 0.00 H +ATOM 528 CE2 PHE A 34 9.379 21.486 19.229 1.00 0.00 C +ATOM 529 HE2 PHE A 34 10.306 21.427 18.859 1.00 0.00 H +ATOM 530 CD2 PHE A 34 8.983 20.630 20.258 1.00 0.00 C +ATOM 531 HD2 PHE A 34 9.618 19.936 20.599 1.00 0.00 H +ATOM 532 C PHE A 34 7.002 17.254 22.320 1.00 0.00 C +ATOM 533 O PHE A 34 8.045 16.847 22.819 1.00 0.00 O +ATOM 534 N GLU A 35 5.805 16.722 22.601 1.00 0.00 N +ATOM 535 H GLU A 35 4.973 17.126 22.221 1.00 0.00 H +ATOM 536 CA GLU A 35 5.722 15.553 23.462 1.00 0.00 C +ATOM 537 HA GLU A 35 6.313 15.798 24.231 1.00 0.00 H +ATOM 538 CB GLU A 35 4.287 15.297 23.947 1.00 0.00 C +ATOM 539 HB1 GLU A 35 4.240 14.376 24.333 1.00 0.00 H +ATOM 540 HB2 GLU A 35 3.669 15.361 23.163 1.00 0.00 H +ATOM 541 CG GLU A 35 3.805 16.270 25.002 1.00 0.00 C +ATOM 542 HG1 GLU A 35 2.838 16.080 25.172 1.00 0.00 H +ATOM 543 HG2 GLU A 35 3.903 17.194 24.632 1.00 0.00 H +ATOM 544 CD GLU A 35 4.527 16.226 26.334 1.00 0.00 C +ATOM 545 OE1 GLU A 35 5.327 15.197 26.471 1.00 0.00 O +ATOM 546 OE2 GLU A 35 4.361 17.082 27.194 1.00 0.00 O +ATOM 547 C GLU A 35 6.248 14.298 22.764 1.00 0.00 C +ATOM 548 O GLU A 35 6.992 13.525 23.356 1.00 0.00 O +ATOM 549 N SER A 36 5.817 14.081 21.503 1.00 0.00 N +ATOM 550 H SER A 36 5.344 14.809 21.007 1.00 0.00 H +ATOM 551 CA SER A 36 6.037 12.791 20.861 1.00 0.00 C +ATOM 552 HA SER A 36 6.721 12.362 21.451 1.00 0.00 H +ATOM 553 CB SER A 36 4.711 12.018 20.772 1.00 0.00 C +ATOM 554 HB1 SER A 36 4.266 11.961 21.665 1.00 0.00 H +ATOM 555 HB2 SER A 36 4.854 11.096 20.411 1.00 0.00 H +ATOM 556 OG SER A 36 3.834 12.696 19.894 1.00 0.00 O +ATOM 557 HG SER A 36 2.970 12.196 19.834 1.00 0.00 H +ATOM 558 C SER A 36 6.589 12.897 19.451 1.00 0.00 C +ATOM 559 O SER A 36 6.749 11.846 18.797 1.00 0.00 O +ATOM 560 N ASN A 37 6.794 14.103 18.918 1.00 0.00 N +ATOM 561 H ASN A 37 6.752 14.896 19.526 1.00 0.00 H +ATOM 562 CA ASN A 37 7.084 14.348 17.464 1.00 0.00 C +ATOM 563 HA ASN A 37 7.026 15.343 17.381 1.00 0.00 H +ATOM 564 CB ASN A 37 8.476 14.017 16.939 1.00 0.00 C +ATOM 565 HB1 ASN A 37 8.546 13.027 16.818 1.00 0.00 H +ATOM 566 HB2 ASN A 37 9.152 14.319 17.611 1.00 0.00 H +ATOM 567 CG ASN A 37 8.792 14.678 15.619 1.00 0.00 C +ATOM 568 OD1 ASN A 37 8.130 15.655 15.195 1.00 0.00 O +ATOM 569 ND2 ASN A 37 9.768 14.136 14.908 1.00 0.00 N +ATOM 570 1HD2 ASN A 37 10.251 13.332 15.254 1.00 0.00 H +ATOM 571 2HD2 ASN A 37 10.022 14.531 14.025 1.00 0.00 H +ATOM 572 C ASN A 37 6.063 13.542 16.650 1.00 0.00 C +ATOM 573 O ASN A 37 6.369 12.973 15.607 1.00 0.00 O +ATOM 574 N PHE A 38 4.801 13.647 17.095 1.00 0.00 N +ATOM 575 H PHE A 38 4.646 14.081 17.983 1.00 0.00 H +ATOM 576 CA PHE A 38 3.650 13.164 16.356 1.00 0.00 C +ATOM 577 HA PHE A 38 2.916 13.490 16.951 1.00 0.00 H +ATOM 578 CB PHE A 38 3.521 13.794 14.961 1.00 0.00 C +ATOM 579 HB1 PHE A 38 2.711 13.415 14.513 1.00 0.00 H +ATOM 580 HB2 PHE A 38 4.335 13.562 14.429 1.00 0.00 H +ATOM 581 CG PHE A 38 3.386 15.293 14.959 1.00 0.00 C +ATOM 582 CD1 PHE A 38 2.624 15.997 15.883 1.00 0.00 C +ATOM 583 HD1 PHE A 38 2.213 15.508 16.652 1.00 0.00 H +ATOM 584 CE1 PHE A 38 2.421 17.363 15.761 1.00 0.00 C +ATOM 585 HE1 PHE A 38 1.855 17.840 16.433 1.00 0.00 H +ATOM 586 CZ PHE A 38 2.983 18.063 14.736 1.00 0.00 C +ATOM 587 HZ PHE A 38 2.825 19.046 14.646 1.00 0.00 H +ATOM 588 CE2 PHE A 38 3.787 17.383 13.808 1.00 0.00 C +ATOM 589 HE2 PHE A 38 4.201 17.879 13.044 1.00 0.00 H +ATOM 590 CD2 PHE A 38 4.007 16.014 13.955 1.00 0.00 C +ATOM 591 HD2 PHE A 38 4.625 15.545 13.324 1.00 0.00 H +ATOM 592 C PHE A 38 3.579 11.629 16.241 1.00 0.00 C +ATOM 593 O PHE A 38 2.803 11.106 15.437 1.00 0.00 O +ATOM 594 N ASN A 39 4.345 10.912 17.073 1.00 0.00 N +ATOM 595 H ASN A 39 4.902 11.376 17.762 1.00 0.00 H +ATOM 596 CA ASN A 39 4.369 9.471 16.979 1.00 0.00 C +ATOM 597 HA ASN A 39 4.042 9.202 16.073 1.00 0.00 H +ATOM 598 CB ASN A 39 5.831 9.064 17.211 1.00 0.00 C +ATOM 599 HB1 ASN A 39 6.086 9.274 18.155 1.00 0.00 H +ATOM 600 HB2 ASN A 39 6.419 9.576 16.585 1.00 0.00 H +ATOM 601 CG ASN A 39 6.044 7.586 16.972 1.00 0.00 C +ATOM 602 OD1 ASN A 39 5.152 6.702 17.105 1.00 0.00 O +ATOM 603 ND2 ASN A 39 7.276 7.228 16.579 1.00 0.00 N +ATOM 604 1HD2 ASN A 39 7.985 7.923 16.462 1.00 0.00 H +ATOM 605 2HD2 ASN A 39 7.485 6.266 16.403 1.00 0.00 H +ATOM 606 C ASN A 39 3.416 8.836 17.999 1.00 0.00 C +ATOM 607 O ASN A 39 3.573 8.950 19.218 1.00 0.00 O +ATOM 608 N THR A 40 2.393 8.154 17.454 1.00 0.00 N +ATOM 609 H THR A 40 2.324 8.068 16.460 1.00 0.00 H +ATOM 610 CA THR A 40 1.393 7.545 18.302 1.00 0.00 C +ATOM 611 HA THR A 40 1.124 8.325 18.867 1.00 0.00 H +ATOM 612 CB THR A 40 0.225 6.963 17.470 1.00 0.00 C +ATOM 613 HB THR A 40 -0.433 6.516 18.076 1.00 0.00 H +ATOM 614 CG2 THR A 40 -0.494 8.024 16.655 1.00 0.00 C +ATOM 615 1HG2 THR A 40 -1.237 7.600 16.137 1.00 0.00 H +ATOM 616 2HG2 THR A 40 -0.869 8.718 17.269 1.00 0.00 H +ATOM 617 3HG2 THR A 40 0.151 8.452 16.022 1.00 0.00 H +ATOM 618 OG1 THR A 40 0.706 5.952 16.597 1.00 0.00 O +ATOM 619 HG1 THR A 40 -0.055 5.582 16.064 1.00 0.00 H +ATOM 620 C THR A 40 1.932 6.441 19.201 1.00 0.00 C +ATOM 621 O THR A 40 1.267 6.093 20.185 1.00 0.00 O +ATOM 622 N GLN A 41 3.095 5.879 18.863 1.00 0.00 N +ATOM 623 H GLN A 41 3.591 6.210 18.060 1.00 0.00 H +ATOM 624 CA GLN A 41 3.648 4.786 19.656 1.00 0.00 C +ATOM 625 HA GLN A 41 2.891 4.432 20.206 1.00 0.00 H +ATOM 626 CB GLN A 41 4.207 3.719 18.695 1.00 0.00 C +ATOM 627 HB1 GLN A 41 4.698 3.035 19.235 1.00 0.00 H +ATOM 628 HB2 GLN A 41 4.842 4.165 18.065 1.00 0.00 H +ATOM 629 CG GLN A 41 3.143 2.994 17.864 1.00 0.00 C +ATOM 630 HG1 GLN A 41 2.585 3.667 17.378 1.00 0.00 H +ATOM 631 HG2 GLN A 41 2.560 2.453 18.470 1.00 0.00 H +ATOM 632 CD GLN A 41 3.852 2.064 16.846 1.00 0.00 C +ATOM 633 OE1 GLN A 41 4.686 2.497 15.972 1.00 0.00 O +ATOM 634 NE2 GLN A 41 3.545 0.843 16.979 1.00 0.00 N +ATOM 635 1HE2 GLN A 41 2.901 0.564 17.691 1.00 0.00 H +ATOM 636 2HE2 GLN A 41 3.947 0.157 16.372 1.00 0.00 H +ATOM 637 C GLN A 41 4.703 5.256 20.639 1.00 0.00 C +ATOM 638 O GLN A 41 5.325 4.424 21.314 1.00 0.00 O +ATOM 639 N ALA A 42 4.923 6.564 20.777 1.00 0.00 N +ATOM 640 H ALA A 42 4.365 7.219 20.267 1.00 0.00 H +ATOM 641 CA ALA A 42 5.969 7.043 21.664 1.00 0.00 C +ATOM 642 HA ALA A 42 6.817 6.656 21.303 1.00 0.00 H +ATOM 643 CB ALA A 42 5.983 8.579 21.651 1.00 0.00 C +ATOM 644 HB1 ALA A 42 6.702 8.911 22.261 1.00 0.00 H +ATOM 645 HB2 ALA A 42 6.159 8.903 20.721 1.00 0.00 H +ATOM 646 HB3 ALA A 42 5.097 8.923 21.962 1.00 0.00 H +ATOM 647 C ALA A 42 5.745 6.559 23.099 1.00 0.00 C +ATOM 648 O ALA A 42 4.630 6.583 23.618 1.00 0.00 O +ATOM 649 N THR A 43 6.851 6.185 23.759 1.00 0.00 N +ATOM 650 H THR A 43 7.713 6.124 23.256 1.00 0.00 H +ATOM 651 CA THR A 43 6.844 5.867 25.168 1.00 0.00 C +ATOM 652 HA THR A 43 5.977 6.243 25.494 1.00 0.00 H +ATOM 653 CB THR A 43 6.898 4.335 25.434 1.00 0.00 C +ATOM 654 HB THR A 43 7.010 4.126 26.406 1.00 0.00 H +ATOM 655 CG2 THR A 43 5.640 3.649 24.946 1.00 0.00 C +ATOM 656 1HG2 THR A 43 5.703 2.668 25.130 1.00 0.00 H +ATOM 657 2HG2 THR A 43 4.847 4.028 25.424 1.00 0.00 H +ATOM 658 3HG2 THR A 43 5.539 3.798 23.962 1.00 0.00 H +ATOM 659 OG1 THR A 43 8.051 3.786 24.807 1.00 0.00 O +ATOM 660 HG1 THR A 43 8.086 2.801 24.978 1.00 0.00 H +ATOM 661 C THR A 43 8.055 6.530 25.833 1.00 0.00 C +ATOM 662 O THR A 43 9.114 6.663 25.241 1.00 0.00 O +ATOM 663 N ASN A 44 7.863 6.887 27.082 1.00 0.00 N +ATOM 664 H ASN A 44 6.945 6.830 27.475 1.00 0.00 H +ATOM 665 CA ASN A 44 8.969 7.366 27.904 1.00 0.00 C +ATOM 666 HA ASN A 44 9.823 7.133 27.438 1.00 0.00 H +ATOM 667 CB ASN A 44 8.948 8.884 28.057 1.00 0.00 C +ATOM 668 HB1 ASN A 44 8.133 9.159 28.567 1.00 0.00 H +ATOM 669 HB2 ASN A 44 8.936 9.313 27.154 1.00 0.00 H +ATOM 670 CG ASN A 44 10.181 9.335 28.807 1.00 0.00 C +ATOM 671 OD1 ASN A 44 11.295 9.276 28.295 1.00 0.00 O +ATOM 672 ND2 ASN A 44 9.972 9.708 30.042 1.00 0.00 N +ATOM 673 1HD2 ASN A 44 9.048 9.681 30.423 1.00 0.00 H +ATOM 674 2HD2 ASN A 44 10.736 10.020 30.606 1.00 0.00 H +ATOM 675 C ASN A 44 8.838 6.671 29.259 1.00 0.00 C +ATOM 676 O ASN A 44 7.871 6.908 29.990 1.00 0.00 O +ATOM 677 N ARG A 45 9.802 5.824 29.573 1.00 0.00 N +ATOM 678 H ARG A 45 10.586 5.729 28.960 1.00 0.00 H +ATOM 679 CA ARG A 45 9.752 5.026 30.788 1.00 0.00 C +ATOM 680 HA ARG A 45 8.785 4.933 31.024 1.00 0.00 H +ATOM 681 CB ARG A 45 10.321 3.627 30.571 1.00 0.00 C +ATOM 682 HB1 ARG A 45 10.342 3.126 31.436 1.00 0.00 H +ATOM 683 HB2 ARG A 45 11.247 3.686 30.198 1.00 0.00 H +ATOM 684 CG ARG A 45 9.393 2.926 29.575 1.00 0.00 C +ATOM 685 HG1 ARG A 45 9.521 3.324 28.666 1.00 0.00 H +ATOM 686 HG2 ARG A 45 8.443 3.050 29.863 1.00 0.00 H +ATOM 687 CD ARG A 45 9.729 1.422 29.534 1.00 0.00 C +ATOM 688 HD1 ARG A 45 9.613 1.012 30.439 1.00 0.00 H +ATOM 689 HD2 ARG A 45 10.669 1.281 29.222 1.00 0.00 H +ATOM 690 NE ARG A 45 8.819 0.752 28.596 1.00 0.00 N +ATOM 691 HE ARG A 45 7.976 0.367 28.972 1.00 0.00 H +ATOM 692 CZ ARG A 45 9.018 0.617 27.314 1.00 0.00 C +ATOM 693 NH1 ARG A 45 10.129 1.039 26.741 1.00 0.00 N +ATOM 694 1HH1 ARG A 45 10.842 1.474 27.292 1.00 0.00 H +ATOM 695 2HH1 ARG A 45 10.258 0.924 25.756 1.00 0.00 H +ATOM 696 NH2 ARG A 45 8.065 -0.003 26.586 1.00 0.00 N +ATOM 697 1HH2 ARG A 45 7.237 -0.343 27.032 1.00 0.00 H +ATOM 698 2HH2 ARG A 45 8.187 -0.122 25.601 1.00 0.00 H +ATOM 699 C ARG A 45 10.521 5.760 31.881 1.00 0.00 C +ATOM 700 O ARG A 45 11.742 5.941 31.797 1.00 0.00 O +ATOM 701 N ASN A 46 9.795 6.217 32.899 1.00 0.00 N +ATOM 702 H ASN A 46 8.819 6.003 32.933 1.00 0.00 H +ATOM 703 CA ASN A 46 10.374 7.014 33.958 1.00 0.00 C +ATOM 704 HA ASN A 46 11.103 7.549 33.531 1.00 0.00 H +ATOM 705 CB ASN A 46 9.271 7.900 34.553 1.00 0.00 C +ATOM 706 HB1 ASN A 46 9.656 8.460 35.286 1.00 0.00 H +ATOM 707 HB2 ASN A 46 8.545 7.321 34.923 1.00 0.00 H +ATOM 708 CG ASN A 46 8.684 8.815 33.479 1.00 0.00 C +ATOM 709 OD1 ASN A 46 9.400 9.571 32.841 1.00 0.00 O +ATOM 710 ND2 ASN A 46 7.384 8.725 33.287 1.00 0.00 N +ATOM 711 1HD2 ASN A 46 6.842 8.084 33.830 1.00 0.00 H +ATOM 712 2HD2 ASN A 46 6.940 9.298 32.598 1.00 0.00 H +ATOM 713 C ASN A 46 10.970 6.129 35.057 1.00 0.00 C +ATOM 714 O ASN A 46 10.550 5.005 35.303 1.00 0.00 O +ATOM 715 N THR A 47 11.903 6.725 35.805 1.00 0.00 N +ATOM 716 H THR A 47 12.169 7.669 35.612 1.00 0.00 H +ATOM 717 CA THR A 47 12.533 6.003 36.901 1.00 0.00 C +ATOM 718 HA THR A 47 12.681 5.090 36.520 1.00 0.00 H +ATOM 719 CB THR A 47 13.853 6.663 37.292 1.00 0.00 C +ATOM 720 HB THR A 47 14.275 6.212 38.078 1.00 0.00 H +ATOM 721 CG2 THR A 47 14.871 6.626 36.158 1.00 0.00 C +ATOM 722 1HG2 THR A 47 15.718 7.067 36.456 1.00 0.00 H +ATOM 723 2HG2 THR A 47 15.060 5.676 35.910 1.00 0.00 H +ATOM 724 3HG2 THR A 47 14.504 7.111 35.364 1.00 0.00 H +ATOM 725 OG1 THR A 47 13.575 7.980 37.737 1.00 0.00 O +ATOM 726 HG1 THR A 47 14.429 8.431 37.998 1.00 0.00 H +ATOM 727 C THR A 47 11.642 5.864 38.125 1.00 0.00 C +ATOM 728 O THR A 47 11.930 5.032 38.982 1.00 0.00 O +ATOM 729 N ASP A 48 10.537 6.613 38.186 1.00 0.00 N +ATOM 730 H ASP A 48 10.361 7.273 37.456 1.00 0.00 H +ATOM 731 CA ASP A 48 9.586 6.503 39.270 1.00 0.00 C +ATOM 732 HA ASP A 48 10.187 6.365 40.057 1.00 0.00 H +ATOM 733 CB ASP A 48 8.778 7.778 39.489 1.00 0.00 C +ATOM 734 HB1 ASP A 48 9.404 8.558 39.484 1.00 0.00 H +ATOM 735 HB2 ASP A 48 8.325 7.720 40.378 1.00 0.00 H +ATOM 736 CG ASP A 48 7.714 7.984 38.397 1.00 0.00 C +ATOM 737 OD1 ASP A 48 7.775 7.362 37.349 1.00 0.00 O +ATOM 738 OD2 ASP A 48 6.863 8.898 38.630 1.00 0.00 O +ATOM 739 C ASP A 48 8.634 5.303 39.076 1.00 0.00 C +ATOM 740 O ASP A 48 7.755 5.075 39.897 1.00 0.00 O +ATOM 741 N GLY A 49 8.830 4.526 38.006 1.00 0.00 N +ATOM 742 H GLY A 49 9.574 4.760 37.380 1.00 0.00 H +ATOM 743 CA GLY A 49 8.020 3.362 37.707 1.00 0.00 C +ATOM 744 HA1 GLY A 49 7.741 2.968 38.583 1.00 0.00 H +ATOM 745 HA2 GLY A 49 8.608 2.714 37.222 1.00 0.00 H +ATOM 746 C GLY A 49 6.785 3.635 36.869 1.00 0.00 C +ATOM 747 O GLY A 49 6.109 2.685 36.498 1.00 0.00 O +ATOM 748 N SER A 50 6.548 4.917 36.575 1.00 0.00 N +ATOM 749 H SER A 50 7.097 5.634 37.005 1.00 0.00 H +ATOM 750 CA SER A 50 5.504 5.278 35.639 1.00 0.00 C +ATOM 751 HA SER A 50 4.821 4.552 35.719 1.00 0.00 H +ATOM 752 CB SER A 50 4.901 6.634 36.016 1.00 0.00 C +ATOM 753 HB1 SER A 50 4.746 6.682 37.003 1.00 0.00 H +ATOM 754 HB2 SER A 50 4.035 6.774 35.536 1.00 0.00 H +ATOM 755 OG SER A 50 5.761 7.721 35.667 1.00 0.00 O +ATOM 756 HG SER A 50 5.330 8.584 35.930 1.00 0.00 H +ATOM 757 C SER A 50 6.076 5.360 34.208 1.00 0.00 C +ATOM 758 O SER A 50 7.295 5.396 34.021 1.00 0.00 O +ATOM 759 N THR A 51 5.157 5.443 33.250 1.00 0.00 N +ATOM 760 H THR A 51 4.190 5.410 33.504 1.00 0.00 H +ATOM 761 CA THR A 51 5.508 5.580 31.851 1.00 0.00 C +ATOM 762 HA THR A 51 6.451 5.908 31.792 1.00 0.00 H +ATOM 763 CB THR A 51 5.405 4.200 31.149 1.00 0.00 C +ATOM 764 HB THR A 51 4.487 3.824 31.277 1.00 0.00 H +ATOM 765 CG2 THR A 51 5.681 4.246 29.661 1.00 0.00 C +ATOM 766 1HG2 THR A 51 5.597 3.326 29.278 1.00 0.00 H +ATOM 767 2HG2 THR A 51 5.021 4.853 29.218 1.00 0.00 H +ATOM 768 3HG2 THR A 51 6.607 4.589 29.504 1.00 0.00 H +ATOM 769 OG1 THR A 51 6.357 3.319 31.750 1.00 0.00 O +ATOM 770 HG1 THR A 51 6.306 2.422 31.310 1.00 0.00 H +ATOM 771 C THR A 51 4.561 6.609 31.241 1.00 0.00 C +ATOM 772 O THR A 51 3.393 6.707 31.628 1.00 0.00 O +ATOM 773 N ASP A 52 5.098 7.356 30.266 1.00 0.00 N +ATOM 774 H ASP A 52 6.074 7.261 30.073 1.00 0.00 H +ATOM 775 CA ASP A 52 4.323 8.296 29.480 1.00 0.00 C +ATOM 776 HA ASP A 52 3.497 8.489 30.010 1.00 0.00 H +ATOM 777 CB ASP A 52 5.122 9.579 29.238 1.00 0.00 C +ATOM 778 HB1 ASP A 52 4.514 10.262 28.833 1.00 0.00 H +ATOM 779 HB2 ASP A 52 5.866 9.376 28.601 1.00 0.00 H +ATOM 780 CG ASP A 52 5.725 10.167 30.505 1.00 0.00 C +ATOM 781 OD1 ASP A 52 5.098 10.151 31.543 1.00 0.00 O +ATOM 782 OD2 ASP A 52 6.886 10.645 30.401 1.00 0.00 O +ATOM 783 C ASP A 52 4.026 7.654 28.117 1.00 0.00 C +ATOM 784 O ASP A 52 4.932 7.125 27.468 1.00 0.00 O +ATOM 785 N TYR A 53 2.750 7.723 27.712 1.00 0.00 N +ATOM 786 H TYR A 53 2.105 8.307 28.206 1.00 0.00 H +ATOM 787 CA TYR A 53 2.293 6.960 26.564 1.00 0.00 C +ATOM 788 HA TYR A 53 3.138 6.539 26.233 1.00 0.00 H +ATOM 789 CB TYR A 53 1.194 5.959 27.001 1.00 0.00 C +ATOM 790 HB1 TYR A 53 0.787 5.544 26.188 1.00 0.00 H +ATOM 791 HB2 TYR A 53 0.489 6.449 27.514 1.00 0.00 H +ATOM 792 CG TYR A 53 1.703 4.849 27.873 1.00 0.00 C +ATOM 793 CD1 TYR A 53 1.769 4.973 29.259 1.00 0.00 C +ATOM 794 HD1 TYR A 53 1.491 5.830 29.693 1.00 0.00 H +ATOM 795 CE1 TYR A 53 2.218 3.916 30.047 1.00 0.00 C +ATOM 796 HE1 TYR A 53 2.250 4.017 31.041 1.00 0.00 H +ATOM 797 CZ TYR A 53 2.621 2.726 29.463 1.00 0.00 C +ATOM 798 OH TYR A 53 3.083 1.676 30.199 1.00 0.00 O +ATOM 799 HH TYR A 53 3.319 0.920 29.589 1.00 0.00 H +ATOM 800 CE2 TYR A 53 2.570 2.585 28.075 1.00 0.00 C +ATOM 801 HE2 TYR A 53 2.859 1.731 27.643 1.00 0.00 H +ATOM 802 CD2 TYR A 53 2.113 3.646 27.299 1.00 0.00 C +ATOM 803 HD2 TYR A 53 2.078 3.543 26.305 1.00 0.00 H +ATOM 804 C TYR A 53 1.675 7.826 25.472 1.00 0.00 C +ATOM 805 O TYR A 53 0.762 8.631 25.717 1.00 0.00 O +ATOM 806 N GLY A 54 2.103 7.547 24.243 1.00 0.00 N +ATOM 807 H GLY A 54 2.947 7.021 24.140 1.00 0.00 H +ATOM 808 CA GLY A 54 1.406 7.968 23.055 1.00 0.00 C +ATOM 809 HA1 GLY A 54 0.428 7.891 23.248 1.00 0.00 H +ATOM 810 HA2 GLY A 54 1.654 7.327 22.329 1.00 0.00 H +ATOM 811 C GLY A 54 1.721 9.385 22.607 1.00 0.00 C +ATOM 812 O GLY A 54 2.671 10.044 23.060 1.00 0.00 O +ATOM 813 N ILE A 55 0.882 9.844 21.683 1.00 0.00 N +ATOM 814 H ILE A 55 0.043 9.343 21.472 1.00 0.00 H +ATOM 815 CA ILE A 55 1.192 11.080 20.981 1.00 0.00 C +ATOM 816 HA ILE A 55 2.135 11.007 20.656 1.00 0.00 H +ATOM 817 CB ILE A 55 0.203 11.198 19.804 1.00 0.00 C +ATOM 818 HB ILE A 55 0.220 10.330 19.308 1.00 0.00 H +ATOM 819 CG2 ILE A 55 -1.252 11.392 20.286 1.00 0.00 C +ATOM 820 1HG2 ILE A 55 -1.859 11.464 19.494 1.00 0.00 H +ATOM 821 2HG2 ILE A 55 -1.525 10.609 20.845 1.00 0.00 H +ATOM 822 3HG2 ILE A 55 -1.314 12.229 20.830 1.00 0.00 H +ATOM 823 CG1 ILE A 55 0.647 12.249 18.789 1.00 0.00 C +ATOM 824 1HG1 ILE A 55 1.635 12.169 18.656 1.00 0.00 H +ATOM 825 2HG1 ILE A 55 0.431 13.156 19.151 1.00 0.00 H +ATOM 826 CD ILE A 55 -0.040 12.089 17.438 1.00 0.00 C +ATOM 827 HD1 ILE A 55 0.285 12.799 16.813 1.00 0.00 H +ATOM 828 HD2 ILE A 55 0.174 11.188 17.060 1.00 0.00 H +ATOM 829 HD3 ILE A 55 -1.029 12.175 17.555 1.00 0.00 H +ATOM 830 C ILE A 55 1.141 12.303 21.921 1.00 0.00 C +ATOM 831 O ILE A 55 1.772 13.314 21.609 1.00 0.00 O +ATOM 832 N LEU A 56 0.424 12.203 23.058 1.00 0.00 N +ATOM 833 H LEU A 56 -0.121 11.380 23.217 1.00 0.00 H +ATOM 834 CA LEU A 56 0.419 13.253 24.057 1.00 0.00 C +ATOM 835 HA LEU A 56 0.959 13.974 23.623 1.00 0.00 H +ATOM 836 CB LEU A 56 -0.999 13.770 24.320 1.00 0.00 C +ATOM 837 HB1 LEU A 56 -0.992 14.296 25.171 1.00 0.00 H +ATOM 838 HB2 LEU A 56 -1.610 12.984 24.419 1.00 0.00 H +ATOM 839 CG LEU A 56 -1.539 14.665 23.203 1.00 0.00 C +ATOM 840 HG LEU A 56 -1.381 14.198 22.333 1.00 0.00 H +ATOM 841 CD1 LEU A 56 -3.035 14.896 23.413 1.00 0.00 C +ATOM 842 1HD1 LEU A 56 -3.388 15.481 22.683 1.00 0.00 H +ATOM 843 2HD1 LEU A 56 -3.513 14.018 23.397 1.00 0.00 H +ATOM 844 3HD1 LEU A 56 -3.183 15.340 24.297 1.00 0.00 H +ATOM 845 CD2 LEU A 56 -0.814 16.013 23.149 1.00 0.00 C +ATOM 846 1HD2 LEU A 56 -1.195 16.567 22.409 1.00 0.00 H +ATOM 847 2HD2 LEU A 56 -0.934 16.491 24.019 1.00 0.00 H +ATOM 848 3HD2 LEU A 56 0.161 15.861 22.984 1.00 0.00 H +ATOM 849 C LEU A 56 1.129 12.848 25.358 1.00 0.00 C +ATOM 850 O LEU A 56 1.050 13.557 26.357 1.00 0.00 O +ATOM 851 N GLN A 57 1.859 11.720 25.336 1.00 0.00 N +ATOM 852 H GLN A 57 1.803 11.116 24.541 1.00 0.00 H +ATOM 853 CA GLN A 57 2.734 11.356 26.450 1.00 0.00 C +ATOM 854 HA GLN A 57 2.957 10.397 26.277 1.00 0.00 H +ATOM 855 CB GLN A 57 4.033 12.154 26.435 1.00 0.00 C +ATOM 856 HB1 GLN A 57 4.524 11.979 27.288 1.00 0.00 H +ATOM 857 HB2 GLN A 57 3.808 13.126 26.373 1.00 0.00 H +ATOM 858 CG GLN A 57 4.940 11.778 25.255 1.00 0.00 C +ATOM 859 HG1 GLN A 57 5.685 12.441 25.182 1.00 0.00 H +ATOM 860 HG2 GLN A 57 4.406 11.782 24.409 1.00 0.00 H +ATOM 861 CD GLN A 57 5.529 10.399 25.457 1.00 0.00 C +ATOM 862 OE1 GLN A 57 6.519 10.225 26.177 1.00 0.00 O +ATOM 863 NE2 GLN A 57 4.896 9.377 24.878 1.00 0.00 N +ATOM 864 1HE2 GLN A 57 4.070 9.541 24.339 1.00 0.00 H +ATOM 865 2HE2 GLN A 57 5.248 8.447 24.983 1.00 0.00 H +ATOM 866 C GLN A 57 2.016 11.458 27.807 1.00 0.00 C +ATOM 867 O GLN A 57 2.487 12.061 28.760 1.00 0.00 O +ATOM 868 N ILE A 58 0.874 10.764 27.871 1.00 0.00 N +ATOM 869 H ILE A 58 0.581 10.228 27.079 1.00 0.00 H +ATOM 870 CA ILE A 58 0.053 10.773 29.066 1.00 0.00 C +ATOM 871 HA ILE A 58 0.127 11.678 29.485 1.00 0.00 H +ATOM 872 CB ILE A 58 -1.406 10.527 28.663 1.00 0.00 C +ATOM 873 HB ILE A 58 -1.466 9.733 28.058 1.00 0.00 H +ATOM 874 CG2 ILE A 58 -2.257 10.179 29.880 1.00 0.00 C +ATOM 875 1HG2 ILE A 58 -3.202 10.023 29.592 1.00 0.00 H +ATOM 876 2HG2 ILE A 58 -1.899 9.351 30.311 1.00 0.00 H +ATOM 877 3HG2 ILE A 58 -2.228 10.935 30.534 1.00 0.00 H +ATOM 878 CG1 ILE A 58 -1.927 11.772 27.915 1.00 0.00 C +ATOM 879 1HG1 ILE A 58 -1.258 12.032 27.219 1.00 0.00 H +ATOM 880 2HG1 ILE A 58 -2.034 12.519 28.571 1.00 0.00 H +ATOM 881 CD ILE A 58 -3.270 11.544 27.226 1.00 0.00 C +ATOM 882 HD1 ILE A 58 -3.553 12.383 26.761 1.00 0.00 H +ATOM 883 HD2 ILE A 58 -3.180 10.806 26.557 1.00 0.00 H +ATOM 884 HD3 ILE A 58 -3.957 11.293 27.909 1.00 0.00 H +ATOM 885 C ILE A 58 0.584 9.726 30.062 1.00 0.00 C +ATOM 886 O ILE A 58 0.920 8.599 29.701 1.00 0.00 O +ATOM 887 N ASN A 59 0.666 10.145 31.333 1.00 0.00 N +ATOM 888 H ASN A 59 0.239 11.011 31.594 1.00 0.00 H +ATOM 889 CA ASN A 59 1.366 9.362 32.339 1.00 0.00 C +ATOM 890 HA ASN A 59 2.055 8.835 31.842 1.00 0.00 H +ATOM 891 CB ASN A 59 1.974 10.355 33.340 1.00 0.00 C +ATOM 892 HB1 ASN A 59 1.233 10.832 33.813 1.00 0.00 H +ATOM 893 HB2 ASN A 59 2.531 11.018 32.840 1.00 0.00 H +ATOM 894 CG ASN A 59 2.849 9.693 34.381 1.00 0.00 C +ATOM 895 OD1 ASN A 59 2.427 9.449 35.530 1.00 0.00 O +ATOM 896 ND2 ASN A 59 4.070 9.360 34.007 1.00 0.00 N +ATOM 897 1HD2 ASN A 59 4.376 9.548 33.074 1.00 0.00 H +ATOM 898 2HD2 ASN A 59 4.689 8.920 34.657 1.00 0.00 H +ATOM 899 C ASN A 59 0.455 8.354 33.068 1.00 0.00 C +ATOM 900 O ASN A 59 -0.710 8.593 33.367 1.00 0.00 O +ATOM 901 N SER A 60 1.101 7.225 33.412 1.00 0.00 N +ATOM 902 H SER A 60 2.087 7.167 33.254 1.00 0.00 H +ATOM 903 CA SER A 60 0.417 6.083 34.006 1.00 0.00 C +ATOM 904 HA SER A 60 -0.489 6.116 33.585 1.00 0.00 H +ATOM 905 CB SER A 60 1.210 4.827 33.679 1.00 0.00 C +ATOM 906 HB1 SER A 60 1.319 4.723 32.690 1.00 0.00 H +ATOM 907 HB2 SER A 60 0.761 4.015 34.052 1.00 0.00 H +ATOM 908 OG SER A 60 2.502 4.915 34.255 1.00 0.00 O +ATOM 909 HG SER A 60 3.021 4.088 34.038 1.00 0.00 H +ATOM 910 C SER A 60 0.194 6.151 35.510 1.00 0.00 C +ATOM 911 O SER A 60 -0.394 5.217 36.064 1.00 0.00 O +ATOM 912 N ARG A 61 0.625 7.221 36.192 1.00 0.00 N +ATOM 913 H ARG A 61 1.163 7.939 35.751 1.00 0.00 H +ATOM 914 CA ARG A 61 0.271 7.291 37.617 1.00 0.00 C +ATOM 915 HA ARG A 61 0.323 6.373 38.011 1.00 0.00 H +ATOM 916 CB ARG A 61 1.288 8.144 38.368 1.00 0.00 C +ATOM 917 HB1 ARG A 61 1.211 9.092 38.060 1.00 0.00 H +ATOM 918 HB2 ARG A 61 2.208 7.804 38.174 1.00 0.00 H +ATOM 919 CG ARG A 61 1.052 8.093 39.865 1.00 0.00 C +ATOM 920 HG1 ARG A 61 1.308 7.186 40.200 1.00 0.00 H +ATOM 921 HG2 ARG A 61 0.081 8.253 40.043 1.00 0.00 H +ATOM 922 CD ARG A 61 1.893 9.167 40.588 1.00 0.00 C +ATOM 923 HD1 ARG A 61 1.666 9.184 41.562 1.00 0.00 H +ATOM 924 HD2 ARG A 61 1.719 10.067 40.189 1.00 0.00 H +ATOM 925 NE ARG A 61 3.320 8.901 40.472 1.00 0.00 N +ATOM 926 HE ARG A 61 3.812 9.409 39.765 1.00 0.00 H +ATOM 927 CZ ARG A 61 4.044 8.051 41.209 1.00 0.00 C +ATOM 928 NH1 ARG A 61 3.584 7.449 42.253 1.00 0.00 N +ATOM 929 1HH1 ARG A 61 2.642 7.608 42.548 1.00 0.00 H +ATOM 930 2HH1 ARG A 61 4.170 6.823 42.768 1.00 0.00 H +ATOM 931 NH2 ARG A 61 5.305 7.814 40.858 1.00 0.00 N +ATOM 932 1HH2 ARG A 61 5.695 8.268 40.057 1.00 0.00 H +ATOM 933 2HH2 ARG A 61 5.863 7.182 41.395 1.00 0.00 H +ATOM 934 C ARG A 61 -1.172 7.788 37.742 1.00 0.00 C +ATOM 935 O ARG A 61 -2.031 7.019 38.198 1.00 0.00 O +ATOM 936 N TRP A 62 -1.487 9.007 37.302 1.00 0.00 N +ATOM 937 H TRP A 62 -0.787 9.575 36.870 1.00 0.00 H +ATOM 938 CA TRP A 62 -2.810 9.505 37.443 1.00 0.00 C +ATOM 939 HA TRP A 62 -3.036 9.127 38.341 1.00 0.00 H +ATOM 940 CB TRP A 62 -2.836 11.040 37.442 1.00 0.00 C +ATOM 941 HB1 TRP A 62 -3.780 11.350 37.330 1.00 0.00 H +ATOM 942 HB2 TRP A 62 -2.282 11.375 36.679 1.00 0.00 H +ATOM 943 CG TRP A 62 -2.290 11.631 38.722 1.00 0.00 C +ATOM 944 CD1 TRP A 62 -1.760 10.945 39.796 1.00 0.00 C +ATOM 945 HD1 TRP A 62 -1.662 9.953 39.870 1.00 0.00 H +ATOM 946 NE1 TRP A 62 -1.389 11.875 40.752 1.00 0.00 N +ATOM 947 HE1 TRP A 62 -0.989 11.653 41.641 1.00 0.00 H +ATOM 948 CE2 TRP A 62 -1.652 13.158 40.299 1.00 0.00 C +ATOM 949 CZ2 TRP A 62 -1.462 14.438 40.870 1.00 0.00 C +ATOM 950 HZ2 TRP A 62 -1.058 14.527 41.781 1.00 0.00 H +ATOM 951 CH2 TRP A 62 -1.831 15.546 40.174 1.00 0.00 C +ATOM 952 HH2 TRP A 62 -1.697 16.446 40.588 1.00 0.00 H +ATOM 953 CZ3 TRP A 62 -2.403 15.461 38.874 1.00 0.00 C +ATOM 954 HZ3 TRP A 62 -2.664 16.288 38.376 1.00 0.00 H +ATOM 955 CE3 TRP A 62 -2.594 14.193 38.304 1.00 0.00 C +ATOM 956 HE3 TRP A 62 -3.001 14.110 37.394 1.00 0.00 H +ATOM 957 CD2 TRP A 62 -2.220 13.059 38.999 1.00 0.00 C +ATOM 958 C TRP A 62 -3.800 8.981 36.367 1.00 0.00 C +ATOM 959 O TRP A 62 -4.991 8.860 36.656 1.00 0.00 O +ATOM 960 N TRP A 63 -3.334 8.786 35.118 1.00 0.00 N +ATOM 961 H TRP A 63 -2.370 8.574 34.955 1.00 0.00 H +ATOM 962 CA TRP A 63 -4.277 8.893 34.013 1.00 0.00 C +ATOM 963 HA TRP A 63 -5.096 9.221 34.483 1.00 0.00 H +ATOM 964 CB TRP A 63 -3.750 9.889 32.962 1.00 0.00 C +ATOM 965 HB1 TRP A 63 -4.402 9.965 32.208 1.00 0.00 H +ATOM 966 HB2 TRP A 63 -2.868 9.577 32.610 1.00 0.00 H +ATOM 967 CG TRP A 63 -3.568 11.238 33.569 1.00 0.00 C +ATOM 968 CD1 TRP A 63 -2.392 11.897 33.808 1.00 0.00 C +ATOM 969 HD1 TRP A 63 -1.484 11.569 33.549 1.00 0.00 H +ATOM 970 NE1 TRP A 63 -2.655 13.094 34.467 1.00 0.00 N +ATOM 971 HE1 TRP A 63 -1.964 13.761 34.745 1.00 0.00 H +ATOM 972 CE2 TRP A 63 -3.999 13.222 34.678 1.00 0.00 C +ATOM 973 CZ2 TRP A 63 -4.754 14.253 35.275 1.00 0.00 C +ATOM 974 HZ2 TRP A 63 -4.306 15.063 35.654 1.00 0.00 H +ATOM 975 CH2 TRP A 63 -6.106 14.117 35.322 1.00 0.00 C +ATOM 976 HH2 TRP A 63 -6.656 14.826 35.764 1.00 0.00 H +ATOM 977 CZ3 TRP A 63 -6.736 13.012 34.767 1.00 0.00 C +ATOM 978 HZ3 TRP A 63 -7.733 12.948 34.803 1.00 0.00 H +ATOM 979 CE3 TRP A 63 -6.008 11.989 34.160 1.00 0.00 C +ATOM 980 HE3 TRP A 63 -6.475 11.201 33.758 1.00 0.00 H +ATOM 981 CD2 TRP A 63 -4.612 12.084 34.123 1.00 0.00 C +ATOM 982 C TRP A 63 -4.702 7.586 33.359 1.00 0.00 C +ATOM 983 O TRP A 63 -5.874 7.442 33.015 1.00 0.00 O +ATOM 984 N CYS A 64 -3.777 6.648 33.121 1.00 0.00 N +ATOM 985 H CYS A 64 -2.829 6.821 33.387 1.00 0.00 H +ATOM 986 CA CYS A 64 -4.112 5.388 32.488 1.00 0.00 C +ATOM 987 HA CYS A 64 -5.111 5.338 32.485 1.00 0.00 H +ATOM 988 CB CYS A 64 -3.636 5.331 31.034 1.00 0.00 C +ATOM 989 HB1 CYS A 64 -4.126 6.081 30.589 1.00 0.00 H +ATOM 990 HB2 CYS A 64 -3.988 4.457 30.698 1.00 0.00 H +ATOM 991 SG CYS A 64 -1.821 5.471 30.821 1.00 0.00 S +ATOM 992 C CYS A 64 -3.493 4.256 33.313 1.00 0.00 C +ATOM 993 O CYS A 64 -2.539 4.496 34.054 1.00 0.00 O +ATOM 994 N ASN A 65 -4.045 3.044 33.167 1.00 0.00 N +ATOM 995 H ASN A 65 -4.817 2.920 32.544 1.00 0.00 H +ATOM 996 CA ASN A 65 -3.523 1.905 33.914 1.00 0.00 C +ATOM 997 HA ASN A 65 -3.010 2.278 34.687 1.00 0.00 H +ATOM 998 CB ASN A 65 -4.718 1.044 34.335 1.00 0.00 C +ATOM 999 HB1 ASN A 65 -5.185 0.708 33.517 1.00 0.00 H +ATOM 1000 HB2 ASN A 65 -5.350 1.601 34.874 1.00 0.00 H +ATOM 1001 CG ASN A 65 -4.304 -0.140 35.164 1.00 0.00 C +ATOM 1002 OD1 ASN A 65 -3.361 -0.258 35.719 1.00 0.00 O +ATOM 1003 ND2 ASN A 65 -5.341 -1.057 35.187 1.00 0.00 N +ATOM 1004 1HD2 ASN A 65 -6.190 -0.864 34.695 1.00 0.00 H +ATOM 1005 2HD2 ASN A 65 -5.241 -1.912 35.695 1.00 0.00 H +ATOM 1006 C ASN A 65 -2.584 1.061 33.067 1.00 0.00 C +ATOM 1007 O ASN A 65 -2.994 0.528 32.028 1.00 0.00 O +ATOM 1008 N ASP A 66 -1.342 0.898 33.540 1.00 0.00 N +ATOM 1009 H ASP A 66 -1.038 1.430 34.331 1.00 0.00 H +ATOM 1010 CA ASP A 66 -0.434 -0.045 32.913 1.00 0.00 C +ATOM 1011 HA ASP A 66 -0.997 -0.374 32.155 1.00 0.00 H +ATOM 1012 CB ASP A 66 0.826 0.596 32.334 1.00 0.00 C +ATOM 1013 HB1 ASP A 66 0.541 1.346 31.737 1.00 0.00 H +ATOM 1014 HB2 ASP A 66 1.301 -0.098 31.793 1.00 0.00 H +ATOM 1015 CG ASP A 66 1.822 1.159 33.333 1.00 0.00 C +ATOM 1016 OD1 ASP A 66 1.651 0.936 34.557 1.00 0.00 O +ATOM 1017 OD2 ASP A 66 2.778 1.822 32.841 1.00 0.00 O +ATOM 1018 C ASP A 66 -0.077 -1.215 33.819 1.00 0.00 C +ATOM 1019 O ASP A 66 0.710 -2.077 33.421 1.00 0.00 O +ATOM 1020 N GLY A 67 -0.636 -1.277 35.027 1.00 0.00 N +ATOM 1021 H GLY A 67 -1.239 -0.537 35.325 1.00 0.00 H +ATOM 1022 CA GLY A 67 -0.390 -2.391 35.919 1.00 0.00 C +ATOM 1023 HA1 GLY A 67 -0.535 -3.224 35.385 1.00 0.00 H +ATOM 1024 HA2 GLY A 67 -1.077 -2.336 36.644 1.00 0.00 H +ATOM 1025 C GLY A 67 0.976 -2.456 36.553 1.00 0.00 C +ATOM 1026 O GLY A 67 1.257 -3.417 37.268 1.00 0.00 O +ATOM 1027 N ARG A 68 1.802 -1.417 36.282 1.00 0.00 N +ATOM 1028 H ARG A 68 1.459 -0.625 35.777 1.00 0.00 H +ATOM 1029 CA ARG A 68 3.178 -1.451 36.722 1.00 0.00 C +ATOM 1030 HA ARG A 68 3.188 -2.238 37.339 1.00 0.00 H +ATOM 1031 CB ARG A 68 4.123 -1.661 35.521 1.00 0.00 C +ATOM 1032 HB1 ARG A 68 5.073 -1.575 35.821 1.00 0.00 H +ATOM 1033 HB2 ARG A 68 3.932 -0.976 34.818 1.00 0.00 H +ATOM 1034 CG ARG A 68 3.885 -3.073 34.949 1.00 0.00 C +ATOM 1035 HG1 ARG A 68 2.931 -3.128 34.655 1.00 0.00 H +ATOM 1036 HG2 ARG A 68 4.046 -3.733 35.683 1.00 0.00 H +ATOM 1037 CD ARG A 68 4.724 -3.514 33.779 1.00 0.00 C +ATOM 1038 HD1 ARG A 68 4.429 -4.411 33.449 1.00 0.00 H +ATOM 1039 HD2 ARG A 68 5.691 -3.553 34.031 1.00 0.00 H +ATOM 1040 NE ARG A 68 4.594 -2.606 32.722 1.00 0.00 N +ATOM 1041 HE ARG A 68 5.271 -1.880 32.838 1.00 0.00 H +ATOM 1042 CZ ARG A 68 3.882 -2.360 31.603 1.00 0.00 C +ATOM 1043 NH1 ARG A 68 2.906 -3.147 30.985 1.00 0.00 N +ATOM 1044 1HH1 ARG A 68 2.653 -4.031 31.379 1.00 0.00 H +ATOM 1045 2HH1 ARG A 68 2.461 -2.826 30.149 1.00 0.00 H +ATOM 1046 NH2 ARG A 68 4.354 -1.138 31.036 1.00 0.00 N +ATOM 1047 1HH2 ARG A 68 5.094 -0.633 31.481 1.00 0.00 H +ATOM 1048 2HH2 ARG A 68 3.945 -0.786 30.194 1.00 0.00 H +ATOM 1049 C ARG A 68 3.595 -0.210 37.527 1.00 0.00 C +ATOM 1050 O ARG A 68 4.748 -0.058 37.935 1.00 0.00 O +ATOM 1051 N THR A 69 2.636 0.695 37.716 1.00 0.00 N +ATOM 1052 H THR A 69 1.689 0.465 37.491 1.00 0.00 H +ATOM 1053 CA THR A 69 2.946 2.012 38.245 1.00 0.00 C +ATOM 1054 HA THR A 69 3.944 2.070 38.258 1.00 0.00 H +ATOM 1055 CB THR A 69 2.302 3.090 37.343 1.00 0.00 C +ATOM 1056 HB THR A 69 1.307 2.990 37.315 1.00 0.00 H +ATOM 1057 CG2 THR A 69 2.669 4.483 37.812 1.00 0.00 C +ATOM 1058 1HG2 THR A 69 2.241 5.160 37.213 1.00 0.00 H +ATOM 1059 2HG2 THR A 69 2.346 4.615 38.749 1.00 0.00 H +ATOM 1060 3HG2 THR A 69 3.662 4.593 37.783 1.00 0.00 H +ATOM 1061 OG1 THR A 69 2.773 2.924 36.014 1.00 0.00 O +ATOM 1062 HG1 THR A 69 2.360 3.619 35.425 1.00 0.00 H +ATOM 1063 C THR A 69 2.408 2.165 39.657 1.00 0.00 C +ATOM 1064 O THR A 69 1.230 1.852 39.903 1.00 0.00 O +ATOM 1065 N PRO A 70 3.192 2.676 40.610 1.00 0.00 N +ATOM 1066 CD PRO A 70 4.619 3.028 40.511 1.00 0.00 C +ATOM 1067 HD1 PRO A 70 4.728 3.951 40.142 1.00 0.00 H +ATOM 1068 HD2 PRO A 70 5.101 2.376 39.926 1.00 0.00 H +ATOM 1069 CG PRO A 70 5.120 2.955 41.906 1.00 0.00 C +ATOM 1070 HG1 PRO A 70 5.880 3.591 42.041 1.00 0.00 H +ATOM 1071 HG2 PRO A 70 5.419 2.026 42.125 1.00 0.00 H +ATOM 1072 CB PRO A 70 3.925 3.351 42.734 1.00 0.00 C +ATOM 1073 HB1 PRO A 70 3.933 4.340 42.879 1.00 0.00 H +ATOM 1074 HB2 PRO A 70 3.962 2.885 43.618 1.00 0.00 H +ATOM 1075 CA PRO A 70 2.659 2.924 41.944 1.00 0.00 C +ATOM 1076 HA PRO A 70 2.189 2.117 42.302 1.00 0.00 H +ATOM 1077 C PRO A 70 1.613 4.038 41.914 1.00 0.00 C +ATOM 1078 O PRO A 70 1.650 4.939 41.087 1.00 0.00 O +ATOM 1079 N GLY A 71 0.679 3.983 42.877 1.00 0.00 N +ATOM 1080 H GLY A 71 0.617 3.185 43.476 1.00 0.00 H +ATOM 1081 CA GLY A 71 -0.243 5.099 43.039 1.00 0.00 C +ATOM 1082 HA1 GLY A 71 0.310 5.930 43.101 1.00 0.00 H +ATOM 1083 HA2 GLY A 71 -0.728 4.956 43.902 1.00 0.00 H +ATOM 1084 C GLY A 71 -1.258 5.270 41.930 1.00 0.00 C +ATOM 1085 O GLY A 71 -1.751 6.375 41.703 1.00 0.00 O +ATOM 1086 N SER A 72 -1.613 4.186 41.245 1.00 0.00 N +ATOM 1087 H SER A 72 -1.304 3.281 41.539 1.00 0.00 H +ATOM 1088 CA SER A 72 -2.457 4.326 40.062 1.00 0.00 C +ATOM 1089 HA SER A 72 -2.003 5.006 39.486 1.00 0.00 H +ATOM 1090 CB SER A 72 -2.585 2.953 39.386 1.00 0.00 C +ATOM 1091 HB1 SER A 72 -2.837 2.255 40.056 1.00 0.00 H +ATOM 1092 HB2 SER A 72 -1.724 2.697 38.946 1.00 0.00 H +ATOM 1093 OG SER A 72 -3.588 2.952 38.380 1.00 0.00 O +ATOM 1094 HG SER A 72 -3.642 2.044 37.964 1.00 0.00 H +ATOM 1095 C SER A 72 -3.846 4.830 40.410 1.00 0.00 C +ATOM 1096 O SER A 72 -4.536 4.235 41.244 1.00 0.00 O +ATOM 1097 N ARG A 73 -4.266 5.868 39.682 1.00 0.00 N +ATOM 1098 H ARG A 73 -3.632 6.286 39.031 1.00 0.00 H +ATOM 1099 CA ARG A 73 -5.615 6.417 39.799 1.00 0.00 C +ATOM 1100 HA ARG A 73 -6.017 5.968 40.597 1.00 0.00 H +ATOM 1101 CB ARG A 73 -5.509 7.950 39.983 1.00 0.00 C +ATOM 1102 HB1 ARG A 73 -6.419 8.315 40.181 1.00 0.00 H +ATOM 1103 HB2 ARG A 73 -5.166 8.354 39.135 1.00 0.00 H +ATOM 1104 CG ARG A 73 -4.587 8.375 41.103 1.00 0.00 C +ATOM 1105 HG1 ARG A 73 -3.643 8.255 40.795 1.00 0.00 H +ATOM 1106 HG2 ARG A 73 -4.758 7.784 41.891 1.00 0.00 H +ATOM 1107 CD ARG A 73 -4.786 9.832 41.527 1.00 0.00 C +ATOM 1108 HD1 ARG A 73 -5.681 9.948 41.958 1.00 0.00 H +ATOM 1109 HD2 ARG A 73 -4.718 10.436 40.733 1.00 0.00 H +ATOM 1110 NE ARG A 73 -3.778 10.239 42.482 1.00 0.00 N +ATOM 1111 HE ARG A 73 -3.038 9.598 42.685 1.00 0.00 H +ATOM 1112 CZ ARG A 73 -3.775 11.406 43.103 1.00 0.00 C +ATOM 1113 NH1 ARG A 73 -4.827 12.218 43.006 1.00 0.00 N +ATOM 1114 1HH1 ARG A 73 -5.621 11.945 42.463 1.00 0.00 H +ATOM 1115 2HH1 ARG A 73 -4.823 13.100 43.477 1.00 0.00 H +ATOM 1116 NH2 ARG A 73 -2.727 11.765 43.841 1.00 0.00 N +ATOM 1117 1HH2 ARG A 73 -1.942 11.152 43.926 1.00 0.00 H +ATOM 1118 2HH2 ARG A 73 -2.725 12.648 44.311 1.00 0.00 H +ATOM 1119 C ARG A 73 -6.494 6.077 38.588 1.00 0.00 C +ATOM 1120 O ARG A 73 -7.722 6.132 38.675 1.00 0.00 O +ATOM 1121 N ASN A 74 -5.869 5.825 37.430 1.00 0.00 N +ATOM 1122 H ASN A 74 -4.869 5.835 37.417 1.00 0.00 H +ATOM 1123 CA ASN A 74 -6.576 5.536 36.186 1.00 0.00 C +ATOM 1124 HA ASN A 74 -5.891 5.731 35.484 1.00 0.00 H +ATOM 1125 CB ASN A 74 -6.968 4.073 36.069 1.00 0.00 C +ATOM 1126 HB1 ASN A 74 -7.714 3.886 36.709 1.00 0.00 H +ATOM 1127 HB2 ASN A 74 -6.178 3.507 36.303 1.00 0.00 H +ATOM 1128 CG ASN A 74 -7.426 3.722 34.662 1.00 0.00 C +ATOM 1129 OD1 ASN A 74 -7.276 4.501 33.729 1.00 0.00 O +ATOM 1130 ND2 ASN A 74 -7.973 2.518 34.520 1.00 0.00 N +ATOM 1131 1HD2 ASN A 74 -8.060 1.912 35.311 1.00 0.00 H +ATOM 1132 2HD2 ASN A 74 -8.297 2.219 33.623 1.00 0.00 H +ATOM 1133 C ASN A 74 -7.794 6.453 35.985 1.00 0.00 C +ATOM 1134 O ASN A 74 -8.923 6.000 35.768 1.00 0.00 O +ATOM 1135 N LEU A 75 -7.539 7.766 35.989 1.00 0.00 N +ATOM 1136 H LEU A 75 -6.598 8.099 36.043 1.00 0.00 H +ATOM 1137 CA LEU A 75 -8.647 8.701 35.914 1.00 0.00 C +ATOM 1138 HA LEU A 75 -9.313 8.321 36.556 1.00 0.00 H +ATOM 1139 CB LEU A 75 -8.225 10.096 36.365 1.00 0.00 C +ATOM 1140 HB1 LEU A 75 -9.006 10.711 36.255 1.00 0.00 H +ATOM 1141 HB2 LEU A 75 -7.474 10.402 35.779 1.00 0.00 H +ATOM 1142 CG LEU A 75 -7.760 10.157 37.824 1.00 0.00 C +ATOM 1143 HG LEU A 75 -6.985 9.535 37.937 1.00 0.00 H +ATOM 1144 CD1 LEU A 75 -7.300 11.563 38.157 1.00 0.00 C +ATOM 1145 1HD1 LEU A 75 -6.998 11.598 39.110 1.00 0.00 H +ATOM 1146 2HD1 LEU A 75 -6.541 11.816 37.557 1.00 0.00 H +ATOM 1147 3HD1 LEU A 75 -8.058 12.202 38.024 1.00 0.00 H +ATOM 1148 CD2 LEU A 75 -8.844 9.687 38.791 1.00 0.00 C +ATOM 1149 1HD2 LEU A 75 -8.501 9.742 39.729 1.00 0.00 H +ATOM 1150 2HD2 LEU A 75 -9.651 10.270 38.696 1.00 0.00 H +ATOM 1151 3HD2 LEU A 75 -9.090 8.741 38.581 1.00 0.00 H +ATOM 1152 C LEU A 75 -9.282 8.752 34.525 1.00 0.00 C +ATOM 1153 O LEU A 75 -10.433 9.177 34.397 1.00 0.00 O +ATOM 1154 N CYS A 76 -8.556 8.327 33.482 1.00 0.00 N +ATOM 1155 H CYS A 76 -7.597 8.077 33.616 1.00 0.00 H +ATOM 1156 CA CYS A 76 -9.145 8.225 32.160 1.00 0.00 C +ATOM 1157 HA CYS A 76 -9.783 8.995 32.156 1.00 0.00 H +ATOM 1158 CB CYS A 76 -8.088 8.374 31.070 1.00 0.00 C +ATOM 1159 HB1 CYS A 76 -8.534 8.114 30.214 1.00 0.00 H +ATOM 1160 HB2 CYS A 76 -7.371 7.712 31.287 1.00 0.00 H +ATOM 1161 SG CYS A 76 -7.495 10.100 31.073 1.00 0.00 S +ATOM 1162 C CYS A 76 -9.908 6.909 31.934 1.00 0.00 C +ATOM 1163 O CYS A 76 -10.534 6.745 30.881 1.00 0.00 O +ATOM 1164 N ASN A 77 -9.843 5.987 32.897 1.00 0.00 N +ATOM 1165 H ASN A 77 -9.307 6.179 33.719 1.00 0.00 H +ATOM 1166 CA ASN A 77 -10.527 4.716 32.784 1.00 0.00 C +ATOM 1167 HA ASN A 77 -10.196 4.228 33.592 1.00 0.00 H +ATOM 1168 CB ASN A 77 -12.052 4.877 32.847 1.00 0.00 C +ATOM 1169 HB1 ASN A 77 -12.385 5.248 31.980 1.00 0.00 H +ATOM 1170 HB2 ASN A 77 -12.291 5.501 33.591 1.00 0.00 H +ATOM 1171 CG ASN A 77 -12.729 3.562 33.093 1.00 0.00 C +ATOM 1172 OD1 ASN A 77 -12.148 2.631 33.684 1.00 0.00 O +ATOM 1173 ND2 ASN A 77 -13.972 3.446 32.621 1.00 0.00 N +ATOM 1174 1HD2 ASN A 77 -14.396 4.211 32.137 1.00 0.00 H +ATOM 1175 2HD2 ASN A 77 -14.479 2.594 32.752 1.00 0.00 H +ATOM 1176 C ASN A 77 -10.136 3.947 31.510 1.00 0.00 C +ATOM 1177 O ASN A 77 -10.996 3.429 30.790 1.00 0.00 O +ATOM 1178 N ILE A 78 -8.824 3.837 31.280 1.00 0.00 N +ATOM 1179 H ILE A 78 -8.171 4.298 31.881 1.00 0.00 H +ATOM 1180 CA ILE A 78 -8.330 3.024 30.123 1.00 0.00 C +ATOM 1181 HA ILE A 78 -9.049 2.347 29.968 1.00 0.00 H +ATOM 1182 CB ILE A 78 -8.030 3.924 28.856 1.00 0.00 C +ATOM 1183 HB ILE A 78 -7.435 3.452 28.206 1.00 0.00 H +ATOM 1184 CG2 ILE A 78 -9.301 4.226 28.101 1.00 0.00 C +ATOM 1185 1HG2 ILE A 78 -9.089 4.794 27.306 1.00 0.00 H +ATOM 1186 2HG2 ILE A 78 -9.719 3.370 27.797 1.00 0.00 H +ATOM 1187 3HG2 ILE A 78 -9.937 4.713 28.700 1.00 0.00 H +ATOM 1188 CG1 ILE A 78 -7.302 5.191 29.265 1.00 0.00 C +ATOM 1189 1HG1 ILE A 78 -6.556 4.936 29.880 1.00 0.00 H +ATOM 1190 2HG1 ILE A 78 -7.949 5.778 29.751 1.00 0.00 H +ATOM 1191 CD ILE A 78 -6.714 5.989 28.119 1.00 0.00 C +ATOM 1192 HD1 ILE A 78 -6.256 6.802 28.479 1.00 0.00 H +ATOM 1193 HD2 ILE A 78 -6.052 5.425 27.625 1.00 0.00 H +ATOM 1194 HD3 ILE A 78 -7.446 6.267 27.496 1.00 0.00 H +ATOM 1195 C ILE A 78 -7.021 2.361 30.474 1.00 0.00 C +ATOM 1196 O ILE A 78 -6.195 2.912 31.226 1.00 0.00 O +ATOM 1197 N PRO A 79 -6.726 1.259 29.796 1.00 0.00 N +ATOM 1198 CD PRO A 79 -7.549 0.530 28.832 1.00 0.00 C +ATOM 1199 HD1 PRO A 79 -7.982 1.168 28.195 1.00 0.00 H +ATOM 1200 HD2 PRO A 79 -8.254 0.004 29.307 1.00 0.00 H +ATOM 1201 CG PRO A 79 -6.542 -0.378 28.129 1.00 0.00 C +ATOM 1202 HG1 PRO A 79 -6.168 0.065 27.314 1.00 0.00 H +ATOM 1203 HG2 PRO A 79 -6.963 -1.248 27.872 1.00 0.00 H +ATOM 1204 CB PRO A 79 -5.458 -0.588 29.178 1.00 0.00 C +ATOM 1205 HB1 PRO A 79 -4.593 -0.845 28.747 1.00 0.00 H +ATOM 1206 HB2 PRO A 79 -5.729 -1.296 29.830 1.00 0.00 H +ATOM 1207 CA PRO A 79 -5.348 0.786 29.865 1.00 0.00 C +ATOM 1208 HA PRO A 79 -4.967 0.732 30.788 1.00 0.00 H +ATOM 1209 C PRO A 79 -4.514 1.780 29.038 1.00 0.00 C +ATOM 1210 O PRO A 79 -4.897 2.364 28.037 1.00 0.00 O +ATOM 1211 N CYS A 80 -3.237 1.884 29.487 1.00 0.00 N +ATOM 1212 H CYS A 80 -2.934 1.374 30.292 1.00 0.00 H +ATOM 1213 CA CYS A 80 -2.327 2.750 28.774 1.00 0.00 C +ATOM 1214 HA CYS A 80 -2.813 3.624 28.773 1.00 0.00 H +ATOM 1215 CB CYS A 80 -0.993 2.872 29.504 1.00 0.00 C +ATOM 1216 HB1 CYS A 80 -0.428 3.435 28.901 1.00 0.00 H +ATOM 1217 HB2 CYS A 80 -0.632 1.940 29.524 1.00 0.00 H +ATOM 1218 SG CYS A 80 -1.144 3.586 31.168 1.00 0.00 S +ATOM 1219 C CYS A 80 -2.090 2.306 27.332 1.00 0.00 C +ATOM 1220 O CYS A 80 -1.801 3.140 26.467 1.00 0.00 O +ATOM 1221 N SER A 81 -2.258 1.002 27.051 1.00 0.00 N +ATOM 1222 H SER A 81 -2.494 0.356 27.777 1.00 0.00 H +ATOM 1223 CA SER A 81 -2.094 0.543 25.691 1.00 0.00 C +ATOM 1224 HA SER A 81 -1.157 0.810 25.465 1.00 0.00 H +ATOM 1225 CB SER A 81 -2.280 -0.971 25.621 1.00 0.00 C +ATOM 1226 HB1 SER A 81 -1.716 -1.428 26.308 1.00 0.00 H +ATOM 1227 HB2 SER A 81 -2.042 -1.314 24.712 1.00 0.00 H +ATOM 1228 OG SER A 81 -3.630 -1.323 25.872 1.00 0.00 O +ATOM 1229 HG SER A 81 -3.730 -2.317 25.822 1.00 0.00 H +ATOM 1230 C SER A 81 -3.052 1.225 24.717 1.00 0.00 C +ATOM 1231 O SER A 81 -2.730 1.359 23.532 1.00 0.00 O +ATOM 1232 N ALA A 82 -4.221 1.667 25.188 1.00 0.00 N +ATOM 1233 H ALA A 82 -4.457 1.535 26.151 1.00 0.00 H +ATOM 1234 CA ALA A 82 -5.148 2.341 24.295 1.00 0.00 C +ATOM 1235 HA ALA A 82 -5.290 1.707 23.535 1.00 0.00 H +ATOM 1236 CB ALA A 82 -6.465 2.624 25.017 1.00 0.00 C +ATOM 1237 HB1 ALA A 82 -7.094 3.088 24.393 1.00 0.00 H +ATOM 1238 HB2 ALA A 82 -6.871 1.762 25.320 1.00 0.00 H +ATOM 1239 HB3 ALA A 82 -6.292 3.208 25.810 1.00 0.00 H +ATOM 1240 C ALA A 82 -4.554 3.646 23.775 1.00 0.00 C +ATOM 1241 O ALA A 82 -4.937 4.145 22.704 1.00 0.00 O +ATOM 1242 N LEU A 83 -3.641 4.227 24.559 1.00 0.00 N +ATOM 1243 H LEU A 83 -3.405 3.790 25.427 1.00 0.00 H +ATOM 1244 CA LEU A 83 -2.985 5.456 24.202 1.00 0.00 C +ATOM 1245 HA LEU A 83 -3.766 5.973 23.851 1.00 0.00 H +ATOM 1246 CB LEU A 83 -2.317 6.140 25.374 1.00 0.00 C +ATOM 1247 HB1 LEU A 83 -1.860 6.961 25.032 1.00 0.00 H +ATOM 1248 HB2 LEU A 83 -1.636 5.512 25.751 1.00 0.00 H +ATOM 1249 CG LEU A 83 -3.300 6.544 26.495 1.00 0.00 C +ATOM 1250 HG LEU A 83 -3.844 5.748 26.761 1.00 0.00 H +ATOM 1251 CD1 LEU A 83 -2.522 7.035 27.726 1.00 0.00 C +ATOM 1252 1HD1 LEU A 83 -3.166 7.294 28.446 1.00 0.00 H +ATOM 1253 2HD1 LEU A 83 -1.927 6.303 28.058 1.00 0.00 H +ATOM 1254 3HD1 LEU A 83 -1.966 7.828 27.475 1.00 0.00 H +ATOM 1255 CD2 LEU A 83 -4.293 7.581 26.010 1.00 0.00 C +ATOM 1256 1HD2 LEU A 83 -4.914 7.822 26.756 1.00 0.00 H +ATOM 1257 2HD2 LEU A 83 -3.801 8.398 25.709 1.00 0.00 H +ATOM 1258 3HD2 LEU A 83 -4.819 7.207 25.246 1.00 0.00 H +ATOM 1259 C LEU A 83 -1.883 5.264 23.173 1.00 0.00 C +ATOM 1260 O LEU A 83 -1.284 6.265 22.764 1.00 0.00 O +ATOM 1261 N LEU A 84 -1.610 4.018 22.744 1.00 0.00 N +ATOM 1262 H LEU A 84 -2.124 3.259 23.144 1.00 0.00 H +ATOM 1263 CA LEU A 84 -0.612 3.710 21.733 1.00 0.00 C +ATOM 1264 HA LEU A 84 -0.114 4.568 21.605 1.00 0.00 H +ATOM 1265 CB LEU A 84 0.344 2.625 22.216 1.00 0.00 C +ATOM 1266 HB1 LEU A 84 1.005 2.444 21.487 1.00 0.00 H +ATOM 1267 HB2 LEU A 84 -0.188 1.798 22.396 1.00 0.00 H +ATOM 1268 CG LEU A 84 1.115 2.992 23.489 1.00 0.00 C +ATOM 1269 HG LEU A 84 0.454 3.199 24.210 1.00 0.00 H +ATOM 1270 CD1 LEU A 84 1.978 1.822 23.922 1.00 0.00 C +ATOM 1271 1HD1 LEU A 84 2.479 2.066 24.752 1.00 0.00 H +ATOM 1272 2HD1 LEU A 84 1.397 1.029 24.104 1.00 0.00 H +ATOM 1273 3HD1 LEU A 84 2.627 1.600 23.195 1.00 0.00 H +ATOM 1274 CD2 LEU A 84 1.963 4.235 23.304 1.00 0.00 C +ATOM 1275 1HD2 LEU A 84 2.447 4.438 24.155 1.00 0.00 H +ATOM 1276 2HD2 LEU A 84 2.626 4.080 22.572 1.00 0.00 H +ATOM 1277 3HD2 LEU A 84 1.375 5.007 23.063 1.00 0.00 H +ATOM 1278 C LEU A 84 -1.259 3.301 20.416 1.00 0.00 C +ATOM 1279 O LEU A 84 -0.569 2.838 19.507 1.00 0.00 O +ATOM 1280 N SER A 85 -2.582 3.474 20.312 1.00 0.00 N +ATOM 1281 H SER A 85 -3.094 3.819 21.099 1.00 0.00 H +ATOM 1282 CA SER A 85 -3.288 3.173 19.085 1.00 0.00 C +ATOM 1283 HA SER A 85 -3.006 2.223 18.947 1.00 0.00 H +ATOM 1284 CB SER A 85 -4.784 3.263 19.187 1.00 0.00 C +ATOM 1285 HB1 SER A 85 -5.130 2.489 19.717 1.00 0.00 H +ATOM 1286 HB2 SER A 85 -5.183 3.244 18.270 1.00 0.00 H +ATOM 1287 OG SER A 85 -5.250 4.450 19.824 1.00 0.00 O +ATOM 1288 HG SER A 85 -6.249 4.441 19.856 1.00 0.00 H +ATOM 1289 C SER A 85 -2.908 4.164 17.957 1.00 0.00 C +ATOM 1290 O SER A 85 -2.577 5.318 18.201 1.00 0.00 O +ATOM 1291 N SER A 86 -3.053 3.716 16.696 1.00 0.00 N +ATOM 1292 H SER A 86 -3.317 2.767 16.524 1.00 0.00 H +ATOM 1293 CA SER A 86 -2.823 4.622 15.593 1.00 0.00 C +ATOM 1294 HA SER A 86 -2.002 5.136 15.840 1.00 0.00 H +ATOM 1295 CB SER A 86 -2.585 3.806 14.316 1.00 0.00 C +ATOM 1296 HB1 SER A 86 -1.881 3.113 14.471 1.00 0.00 H +ATOM 1297 HB2 SER A 86 -2.304 4.405 13.566 1.00 0.00 H +ATOM 1298 OG SER A 86 -3.738 3.123 13.880 1.00 0.00 O +ATOM 1299 HG SER A 86 -3.527 2.610 13.048 1.00 0.00 H +ATOM 1300 C SER A 86 -3.933 5.654 15.436 1.00 0.00 C +ATOM 1301 O SER A 86 -3.681 6.783 15.009 1.00 0.00 O +ATOM 1302 N ASP A 87 -5.176 5.225 15.729 1.00 0.00 N +ATOM 1303 H ASP A 87 -5.320 4.246 15.875 1.00 0.00 H +ATOM 1304 CA ASP A 87 -6.309 6.112 15.842 1.00 0.00 C +ATOM 1305 HA ASP A 87 -6.248 6.763 15.086 1.00 0.00 H +ATOM 1306 CB ASP A 87 -7.602 5.291 15.725 1.00 0.00 C +ATOM 1307 HB1 ASP A 87 -7.590 4.554 16.401 1.00 0.00 H +ATOM 1308 HB2 ASP A 87 -7.665 4.900 14.807 1.00 0.00 H +ATOM 1309 CG ASP A 87 -8.819 6.177 15.974 1.00 0.00 C +ATOM 1310 OD1 ASP A 87 -9.229 6.889 15.057 1.00 0.00 O +ATOM 1311 OD2 ASP A 87 -9.302 6.139 17.153 1.00 0.00 O +ATOM 1312 C ASP A 87 -6.241 6.841 17.209 1.00 0.00 C +ATOM 1313 O ASP A 87 -5.948 6.223 18.230 1.00 0.00 O +ATOM 1314 N ILE A 88 -6.535 8.153 17.199 1.00 0.00 N +ATOM 1315 H ILE A 88 -6.947 8.567 16.387 1.00 0.00 H +ATOM 1316 CA ILE A 88 -6.251 8.977 18.379 1.00 0.00 C +ATOM 1317 HA ILE A 88 -5.518 8.451 18.811 1.00 0.00 H +ATOM 1318 CB ILE A 88 -5.762 10.390 17.998 1.00 0.00 C +ATOM 1319 HB ILE A 88 -5.518 10.878 18.836 1.00 0.00 H +ATOM 1320 CG2 ILE A 88 -4.510 10.303 17.128 1.00 0.00 C +ATOM 1321 1HG2 ILE A 88 -4.205 11.225 16.889 1.00 0.00 H +ATOM 1322 2HG2 ILE A 88 -3.786 9.833 17.632 1.00 0.00 H +ATOM 1323 3HG2 ILE A 88 -4.719 9.794 16.293 1.00 0.00 H +ATOM 1324 CG1 ILE A 88 -6.853 11.233 17.359 1.00 0.00 C +ATOM 1325 1HG1 ILE A 88 -7.652 11.218 17.960 1.00 0.00 H +ATOM 1326 2HG1 ILE A 88 -7.090 10.822 16.479 1.00 0.00 H +ATOM 1327 CD ILE A 88 -6.452 12.689 17.122 1.00 0.00 C +ATOM 1328 HD1 ILE A 88 -7.215 13.181 16.701 1.00 0.00 H +ATOM 1329 HD2 ILE A 88 -6.220 13.117 17.995 1.00 0.00 H +ATOM 1330 HD3 ILE A 88 -5.659 12.722 16.514 1.00 0.00 H +ATOM 1331 C ILE A 88 -7.405 9.069 19.381 1.00 0.00 C +ATOM 1332 O ILE A 88 -7.285 9.808 20.353 1.00 0.00 O +ATOM 1333 N THR A 89 -8.489 8.310 19.186 1.00 0.00 N +ATOM 1334 H THR A 89 -8.498 7.653 18.432 1.00 0.00 H +ATOM 1335 CA THR A 89 -9.661 8.422 20.054 1.00 0.00 C +ATOM 1336 HA THR A 89 -10.036 9.321 19.830 1.00 0.00 H +ATOM 1337 CB THR A 89 -10.661 7.271 19.747 1.00 0.00 C +ATOM 1338 HB THR A 89 -10.196 6.386 19.775 1.00 0.00 H +ATOM 1339 CG2 THR A 89 -11.820 7.257 20.708 1.00 0.00 C +ATOM 1340 1HG2 THR A 89 -12.436 6.505 20.476 1.00 0.00 H +ATOM 1341 2HG2 THR A 89 -11.479 7.133 21.640 1.00 0.00 H +ATOM 1342 3HG2 THR A 89 -12.314 8.124 20.647 1.00 0.00 H +ATOM 1343 OG1 THR A 89 -11.190 7.445 18.438 1.00 0.00 O +ATOM 1344 HG1 THR A 89 -11.834 6.706 18.238 1.00 0.00 H +ATOM 1345 C THR A 89 -9.303 8.415 21.545 1.00 0.00 C +ATOM 1346 O THR A 89 -9.735 9.306 22.288 1.00 0.00 O +ATOM 1347 N ALA A 90 -8.604 7.378 21.999 1.00 0.00 N +ATOM 1348 H ALA A 90 -8.217 6.701 21.373 1.00 0.00 H +ATOM 1349 CA ALA A 90 -8.422 7.262 23.438 1.00 0.00 C +ATOM 1350 HA ALA A 90 -9.340 7.366 23.821 1.00 0.00 H +ATOM 1351 CB ALA A 90 -7.877 5.892 23.805 1.00 0.00 C +ATOM 1352 HB1 ALA A 90 -7.760 5.834 24.796 1.00 0.00 H +ATOM 1353 HB2 ALA A 90 -8.518 5.186 23.504 1.00 0.00 H +ATOM 1354 HB3 ALA A 90 -6.994 5.753 23.356 1.00 0.00 H +ATOM 1355 C ALA A 90 -7.526 8.374 23.984 1.00 0.00 C +ATOM 1356 O ALA A 90 -7.766 8.892 25.084 1.00 0.00 O +ATOM 1357 N SER A 91 -6.497 8.758 23.216 1.00 0.00 N +ATOM 1358 H SER A 91 -6.322 8.298 22.345 1.00 0.00 H +ATOM 1359 CA SER A 91 -5.637 9.844 23.652 1.00 0.00 C +ATOM 1360 HA SER A 91 -5.349 9.561 24.567 1.00 0.00 H +ATOM 1361 CB SER A 91 -4.421 9.998 22.735 1.00 0.00 C +ATOM 1362 HB1 SER A 91 -3.961 10.869 22.906 1.00 0.00 H +ATOM 1363 HB2 SER A 91 -4.697 9.949 21.775 1.00 0.00 H +ATOM 1364 OG SER A 91 -3.469 8.976 22.947 1.00 0.00 O +ATOM 1365 HG SER A 91 -2.692 9.111 22.332 1.00 0.00 H +ATOM 1366 C SER A 91 -6.391 11.168 23.740 1.00 0.00 C +ATOM 1367 O SER A 91 -6.190 11.933 24.690 1.00 0.00 O +ATOM 1368 N VAL A 92 -7.241 11.456 22.742 1.00 0.00 N +ATOM 1369 H VAL A 92 -7.350 10.833 21.968 1.00 0.00 H +ATOM 1370 CA VAL A 92 -8.000 12.695 22.812 1.00 0.00 C +ATOM 1371 HA VAL A 92 -7.307 13.399 22.968 1.00 0.00 H +ATOM 1372 CB VAL A 92 -8.756 12.965 21.493 1.00 0.00 C +ATOM 1373 HB VAL A 92 -9.254 12.148 21.202 1.00 0.00 H +ATOM 1374 CG1 VAL A 92 -9.762 14.122 21.715 1.00 0.00 C +ATOM 1375 1HG1 VAL A 92 -10.256 14.302 20.864 1.00 0.00 H +ATOM 1376 2HG1 VAL A 92 -10.413 13.865 22.430 1.00 0.00 H +ATOM 1377 3HG1 VAL A 92 -9.267 14.945 21.994 1.00 0.00 H +ATOM 1378 CG2 VAL A 92 -7.798 13.241 20.366 1.00 0.00 C +ATOM 1379 1HG2 VAL A 92 -8.312 13.412 19.526 1.00 0.00 H +ATOM 1380 2HG2 VAL A 92 -7.245 14.044 20.588 1.00 0.00 H +ATOM 1381 3HG2 VAL A 92 -7.200 12.450 20.236 1.00 0.00 H +ATOM 1382 C VAL A 92 -8.968 12.683 23.984 1.00 0.00 C +ATOM 1383 O VAL A 92 -9.091 13.664 24.712 1.00 0.00 O +ATOM 1384 N ASN A 93 -9.687 11.566 24.176 1.00 0.00 N +ATOM 1385 H ASN A 93 -9.563 10.768 23.587 1.00 0.00 H +ATOM 1386 CA ASN A 93 -10.645 11.549 25.257 1.00 0.00 C +ATOM 1387 HA ASN A 93 -11.227 12.348 25.107 1.00 0.00 H +ATOM 1388 CB ASN A 93 -11.501 10.292 25.192 1.00 0.00 C +ATOM 1389 HB1 ASN A 93 -12.050 10.229 26.025 1.00 0.00 H +ATOM 1390 HB2 ASN A 93 -10.902 9.494 25.126 1.00 0.00 H +ATOM 1391 CG ASN A 93 -12.433 10.351 23.955 1.00 0.00 C +ATOM 1392 OD1 ASN A 93 -12.773 11.438 23.457 1.00 0.00 O +ATOM 1393 ND2 ASN A 93 -12.828 9.198 23.514 1.00 0.00 N +ATOM 1394 1HD2 ASN A 93 -12.529 8.359 23.969 1.00 0.00 H +ATOM 1395 2HD2 ASN A 93 -13.432 9.147 22.719 1.00 0.00 H +ATOM 1396 C ASN A 93 -9.943 11.684 26.610 1.00 0.00 C +ATOM 1397 O ASN A 93 -10.443 12.343 27.532 1.00 0.00 O +ATOM 1398 N CYS A 94 -8.760 11.073 26.747 1.00 0.00 N +ATOM 1399 H CYS A 94 -8.381 10.532 25.996 1.00 0.00 H +ATOM 1400 CA CYS A 94 -8.030 11.205 28.001 1.00 0.00 C +ATOM 1401 HA CYS A 94 -8.681 11.054 28.744 1.00 0.00 H +ATOM 1402 CB CYS A 94 -6.973 10.117 28.069 1.00 0.00 C +ATOM 1403 HB1 CYS A 94 -6.374 10.305 27.290 1.00 0.00 H +ATOM 1404 HB2 CYS A 94 -7.479 9.270 27.904 1.00 0.00 H +ATOM 1405 SG CYS A 94 -6.064 10.077 29.639 1.00 0.00 S +ATOM 1406 C CYS A 94 -7.471 12.631 28.176 1.00 0.00 C +ATOM 1407 O CYS A 94 -7.534 13.186 29.274 1.00 0.00 O +ATOM 1408 N ALA A 95 -6.986 13.243 27.093 1.00 0.00 N +ATOM 1409 H ALA A 95 -6.914 12.750 26.226 1.00 0.00 H +ATOM 1410 CA ALA A 95 -6.562 14.636 27.182 1.00 0.00 C +ATOM 1411 HA ALA A 95 -5.833 14.649 27.866 1.00 0.00 H +ATOM 1412 CB ALA A 95 -6.036 15.100 25.827 1.00 0.00 C +ATOM 1413 HB1 ALA A 95 -5.746 16.055 25.891 1.00 0.00 H +ATOM 1414 HB2 ALA A 95 -5.257 14.533 25.560 1.00 0.00 H +ATOM 1415 HB3 ALA A 95 -6.760 15.017 25.142 1.00 0.00 H +ATOM 1416 C ALA A 95 -7.711 15.547 27.644 1.00 0.00 C +ATOM 1417 O ALA A 95 -7.514 16.460 28.447 1.00 0.00 O +ATOM 1418 N LYS A 96 -8.923 15.290 27.114 1.00 0.00 N +ATOM 1419 H LYS A 96 -9.029 14.572 26.426 1.00 0.00 H +ATOM 1420 CA LYS A 96 -10.068 16.057 27.546 1.00 0.00 C +ATOM 1421 HA LYS A 96 -9.815 17.003 27.344 1.00 0.00 H +ATOM 1422 CB LYS A 96 -11.318 15.668 26.767 1.00 0.00 C +ATOM 1423 HB1 LYS A 96 -12.116 16.061 27.224 1.00 0.00 H +ATOM 1424 HB2 LYS A 96 -11.395 14.671 26.761 1.00 0.00 H +ATOM 1425 CG LYS A 96 -11.358 16.115 25.364 1.00 0.00 C +ATOM 1426 HG1 LYS A 96 -10.578 15.721 24.877 1.00 0.00 H +ATOM 1427 HG2 LYS A 96 -11.295 17.113 25.341 1.00 0.00 H +ATOM 1428 CD LYS A 96 -12.690 15.636 24.743 1.00 0.00 C +ATOM 1429 HD1 LYS A 96 -13.457 15.982 25.283 1.00 0.00 H +ATOM 1430 HD2 LYS A 96 -12.715 14.636 24.729 1.00 0.00 H +ATOM 1431 CE LYS A 96 -12.813 16.155 23.318 1.00 0.00 C +ATOM 1432 HE1 LYS A 96 -12.042 15.825 22.774 1.00 0.00 H +ATOM 1433 HE2 LYS A 96 -12.813 17.155 23.324 1.00 0.00 H +ATOM 1434 NZ LYS A 96 -14.141 15.626 22.734 1.00 0.00 N +ATOM 1435 HZ1 LYS A 96 -14.246 15.954 21.795 1.00 0.00 H +ATOM 1436 HZ2 LYS A 96 -14.132 14.626 22.739 1.00 0.00 H +ATOM 1437 HZ3 LYS A 96 -14.904 15.956 23.290 1.00 0.00 H +ATOM 1438 C LYS A 96 -10.320 15.876 29.042 1.00 0.00 C +ATOM 1439 O LYS A 96 -10.643 16.841 29.752 1.00 0.00 O +ATOM 1440 N LYS A 97 -10.180 14.653 29.546 1.00 0.00 N +ATOM 1441 H LYS A 97 -9.955 13.899 28.928 1.00 0.00 H +ATOM 1442 CA LYS A 97 -10.343 14.373 30.968 1.00 0.00 C +ATOM 1443 HA LYS A 97 -11.213 14.752 31.284 1.00 0.00 H +ATOM 1444 CB LYS A 97 -10.308 12.838 31.104 1.00 0.00 C +ATOM 1445 HB1 LYS A 97 -9.395 12.494 30.885 1.00 0.00 H +ATOM 1446 HB2 LYS A 97 -10.977 12.423 30.488 1.00 0.00 H +ATOM 1447 CG LYS A 97 -10.644 12.459 32.511 1.00 0.00 C +ATOM 1448 HG1 LYS A 97 -10.003 12.936 33.113 1.00 0.00 H +ATOM 1449 HG2 LYS A 97 -10.510 11.472 32.597 1.00 0.00 H +ATOM 1450 CD LYS A 97 -12.067 12.796 32.953 1.00 0.00 C +ATOM 1451 HD1 LYS A 97 -12.709 12.490 32.250 1.00 0.00 H +ATOM 1452 HD2 LYS A 97 -12.148 13.786 33.070 1.00 0.00 H +ATOM 1453 CE LYS A 97 -12.416 12.117 34.265 1.00 0.00 C +ATOM 1454 HE1 LYS A 97 -11.851 12.504 34.994 1.00 0.00 H +ATOM 1455 HE2 LYS A 97 -12.232 11.137 34.186 1.00 0.00 H +ATOM 1456 NZ LYS A 97 -13.860 12.306 34.626 1.00 0.00 N +ATOM 1457 HZ1 LYS A 97 -14.050 11.846 35.493 1.00 0.00 H +ATOM 1458 HZ2 LYS A 97 -14.056 13.282 34.717 1.00 0.00 H +ATOM 1459 HZ3 LYS A 97 -14.437 11.916 33.908 1.00 0.00 H +ATOM 1460 C LYS A 97 -9.331 15.101 31.814 1.00 0.00 C +ATOM 1461 O LYS A 97 -9.673 15.637 32.899 1.00 0.00 O +ATOM 1462 N ILE A 98 -8.062 15.094 31.392 1.00 0.00 N +ATOM 1463 H ILE A 98 -7.797 14.612 30.557 1.00 0.00 H +ATOM 1464 CA ILE A 98 -7.093 15.803 32.179 1.00 0.00 C +ATOM 1465 HA ILE A 98 -7.064 15.355 33.073 1.00 0.00 H +ATOM 1466 CB ILE A 98 -5.753 15.701 31.443 1.00 0.00 C +ATOM 1467 HB ILE A 98 -5.859 15.992 30.492 1.00 0.00 H +ATOM 1468 CG2 ILE A 98 -4.730 16.657 31.998 1.00 0.00 C +ATOM 1469 1HG2 ILE A 98 -3.873 16.559 31.492 1.00 0.00 H +ATOM 1470 2HG2 ILE A 98 -5.066 17.595 31.907 1.00 0.00 H +ATOM 1471 3HG2 ILE A 98 -4.572 16.452 32.964 1.00 0.00 H +ATOM 1472 CG1 ILE A 98 -5.284 14.226 31.517 1.00 0.00 C +ATOM 1473 1HG1 ILE A 98 -6.061 13.631 31.314 1.00 0.00 H +ATOM 1474 2HG1 ILE A 98 -4.954 14.039 32.442 1.00 0.00 H +ATOM 1475 CD ILE A 98 -4.179 13.863 30.564 1.00 0.00 C +ATOM 1476 HD1 ILE A 98 -3.942 12.899 30.681 1.00 0.00 H +ATOM 1477 HD2 ILE A 98 -4.484 14.020 29.625 1.00 0.00 H +ATOM 1478 HD3 ILE A 98 -3.376 14.429 30.753 1.00 0.00 H +ATOM 1479 C ILE A 98 -7.506 17.270 32.393 1.00 0.00 C +ATOM 1480 O ILE A 98 -7.423 17.800 33.508 1.00 0.00 O +ATOM 1481 N VAL A 99 -7.950 17.909 31.298 1.00 0.00 N +ATOM 1482 H VAL A 99 -8.024 17.431 30.423 1.00 0.00 H +ATOM 1483 CA VAL A 99 -8.319 19.306 31.413 1.00 0.00 C +ATOM 1484 HA VAL A 99 -7.619 19.742 31.979 1.00 0.00 H +ATOM 1485 CB VAL A 99 -8.317 19.898 30.009 1.00 0.00 C +ATOM 1486 HB VAL A 99 -8.898 19.327 29.430 1.00 0.00 H +ATOM 1487 CG1 VAL A 99 -8.808 21.341 30.061 1.00 0.00 C +ATOM 1488 1HG1 VAL A 99 -8.806 21.727 29.139 1.00 0.00 H +ATOM 1489 2HG1 VAL A 99 -9.737 21.364 30.430 1.00 0.00 H +ATOM 1490 3HG1 VAL A 99 -8.203 21.878 30.649 1.00 0.00 H +ATOM 1491 CG2 VAL A 99 -6.997 19.860 29.377 1.00 0.00 C +ATOM 1492 1HG2 VAL A 99 -7.054 20.259 28.462 1.00 0.00 H +ATOM 1493 2HG2 VAL A 99 -6.348 20.383 29.929 1.00 0.00 H +ATOM 1494 3HG2 VAL A 99 -6.688 18.912 29.308 1.00 0.00 H +ATOM 1495 C VAL A 99 -9.674 19.498 32.136 1.00 0.00 C +ATOM 1496 O VAL A 99 -9.846 20.583 32.645 1.00 0.00 O +ATOM 1497 N SER A 100 -10.614 18.553 31.993 1.00 0.00 N +ATOM 1498 H SER A 100 -10.465 17.796 31.357 1.00 0.00 H +ATOM 1499 CA SER A 100 -11.849 18.622 32.758 1.00 0.00 C +ATOM 1500 HA SER A 100 -12.164 19.554 32.581 1.00 0.00 H +ATOM 1501 CB SER A 100 -12.809 17.557 32.263 1.00 0.00 C +ATOM 1502 HB1 SER A 100 -13.630 17.522 32.832 1.00 0.00 H +ATOM 1503 HB2 SER A 100 -12.372 16.658 32.253 1.00 0.00 H +ATOM 1504 OG SER A 100 -13.227 17.809 30.979 1.00 0.00 O +ATOM 1505 HG SER A 100 -13.857 17.089 30.686 1.00 0.00 H +ATOM 1506 C SER A 100 -11.674 18.426 34.271 1.00 0.00 C +ATOM 1507 O SER A 100 -12.514 18.788 35.051 1.00 0.00 O +ATOM 1508 N ASP A 101 -10.595 17.848 34.559 1.00 0.00 N +ATOM 1509 H ASP A 101 -9.982 17.538 33.833 1.00 0.00 H +ATOM 1510 CA ASP A 101 -10.238 17.630 35.975 1.00 0.00 C +ATOM 1511 HA ASP A 101 -11.123 17.544 36.433 1.00 0.00 H +ATOM 1512 CB ASP A 101 -9.526 16.310 36.214 1.00 0.00 C +ATOM 1513 HB1 ASP A 101 -8.915 16.429 36.997 1.00 0.00 H +ATOM 1514 HB2 ASP A 101 -8.986 16.102 35.398 1.00 0.00 H +ATOM 1515 CG ASP A 101 -10.492 15.120 36.501 1.00 0.00 C +ATOM 1516 OD1 ASP A 101 -11.629 15.326 36.732 1.00 0.00 O +ATOM 1517 OD2 ASP A 101 -9.892 13.952 36.619 1.00 0.00 O +ATOM 1518 C ASP A 101 -9.406 18.848 36.538 1.00 0.00 C +ATOM 1519 O ASP A 101 -8.849 18.756 37.601 1.00 0.00 O +ATOM 1520 N GLY A 102 -9.450 19.939 35.844 1.00 0.00 N +ATOM 1521 H GLY A 102 -9.841 19.918 34.924 1.00 0.00 H +ATOM 1522 CA GLY A 102 -8.935 21.215 36.383 1.00 0.00 C +ATOM 1523 HA1 GLY A 102 -9.089 21.215 37.371 1.00 0.00 H +ATOM 1524 HA2 GLY A 102 -9.457 21.958 35.964 1.00 0.00 H +ATOM 1525 C GLY A 102 -7.501 21.479 36.147 1.00 0.00 C +ATOM 1526 O GLY A 102 -6.969 22.449 36.671 1.00 0.00 O +ATOM 1527 N ASN A 103 -6.752 20.655 35.358 1.00 0.00 N +ATOM 1528 H ASN A 103 -7.220 19.956 34.817 1.00 0.00 H +ATOM 1529 CA ASN A 103 -5.301 20.750 35.269 1.00 0.00 C +ATOM 1530 HA ASN A 103 -5.148 21.228 36.134 1.00 0.00 H +ATOM 1531 CB ASN A 103 -4.760 19.327 35.003 1.00 0.00 C +ATOM 1532 HB1 ASN A 103 -3.767 19.345 34.883 1.00 0.00 H +ATOM 1533 HB2 ASN A 103 -5.187 18.934 34.189 1.00 0.00 H +ATOM 1534 CG ASN A 103 -5.105 18.492 36.202 1.00 0.00 C +ATOM 1535 OD1 ASN A 103 -4.554 18.766 37.292 1.00 0.00 O +ATOM 1536 ND2 ASN A 103 -5.976 17.508 36.047 1.00 0.00 N +ATOM 1537 1HD2 ASN A 103 -6.384 17.338 35.150 1.00 0.00 H +ATOM 1538 2HD2 ASN A 103 -6.226 16.934 36.827 1.00 0.00 H +ATOM 1539 C ASN A 103 -4.610 21.583 34.206 1.00 0.00 C +ATOM 1540 O ASN A 103 -3.409 21.851 34.187 1.00 0.00 O +ATOM 1541 N GLY A 104 -5.473 22.144 33.373 1.00 0.00 N +ATOM 1542 H GLY A 104 -6.442 22.106 33.619 1.00 0.00 H +ATOM 1543 CA GLY A 104 -5.137 22.785 32.177 1.00 0.00 C +ATOM 1544 HA1 GLY A 104 -4.807 23.694 32.431 1.00 0.00 H +ATOM 1545 HA2 GLY A 104 -5.988 22.872 31.659 1.00 0.00 H +ATOM 1546 C GLY A 104 -4.082 22.051 31.346 1.00 0.00 C +ATOM 1547 O GLY A 104 -3.696 20.953 31.614 1.00 0.00 O +ATOM 1548 N MET A 105 -3.489 22.925 30.350 1.00 0.00 N +ATOM 1549 H MET A 105 -3.786 23.874 30.243 1.00 0.00 H +ATOM 1550 CA MET A 105 -2.434 22.350 29.508 1.00 0.00 C +ATOM 1551 HA MET A 105 -2.710 21.390 29.456 1.00 0.00 H +ATOM 1552 CB MET A 105 -2.412 22.931 28.095 1.00 0.00 C +ATOM 1553 HB1 MET A 105 -1.573 22.642 27.634 1.00 0.00 H +ATOM 1554 HB2 MET A 105 -2.435 23.929 28.150 1.00 0.00 H +ATOM 1555 CG MET A 105 -3.604 22.457 27.287 1.00 0.00 C +ATOM 1556 HG1 MET A 105 -4.386 22.943 27.679 1.00 0.00 H +ATOM 1557 HG2 MET A 105 -3.680 21.482 27.494 1.00 0.00 H +ATOM 1558 SD MET A 105 -3.420 22.769 25.518 1.00 0.00 S +ATOM 1559 CE MET A 105 -2.244 21.464 25.109 1.00 0.00 C +ATOM 1560 HE1 MET A 105 -2.031 21.501 24.133 1.00 0.00 H +ATOM 1561 HE2 MET A 105 -1.405 21.593 25.638 1.00 0.00 H +ATOM 1562 HE3 MET A 105 -2.643 20.574 25.330 1.00 0.00 H +ATOM 1563 C MET A 105 -1.057 22.391 30.144 1.00 0.00 C +ATOM 1564 O MET A 105 -0.152 21.720 29.666 1.00 0.00 O +ATOM 1565 N ASN A 106 -0.922 23.087 31.289 1.00 0.00 N +ATOM 1566 H ASN A 106 -1.646 23.738 31.516 1.00 0.00 H +ATOM 1567 CA ASN A 106 0.138 22.979 32.184 1.00 0.00 C +ATOM 1568 HA ASN A 106 0.846 23.410 31.625 1.00 0.00 H +ATOM 1569 CB ASN A 106 -0.302 23.630 33.628 1.00 0.00 C +ATOM 1570 HB1 ASN A 106 0.106 23.147 34.403 1.00 0.00 H +ATOM 1571 HB2 ASN A 106 -1.295 23.666 33.742 1.00 0.00 H +ATOM 1572 CG ASN A 106 0.216 25.013 33.616 1.00 0.00 C +ATOM 1573 OD1 ASN A 106 0.599 25.654 32.644 1.00 0.00 O +ATOM 1574 ND2 ASN A 106 0.204 25.533 34.843 1.00 0.00 N +ATOM 1575 1HD2 ASN A 106 -0.128 24.989 35.613 1.00 0.00 H +ATOM 1576 2HD2 ASN A 106 0.527 26.467 34.993 1.00 0.00 H +ATOM 1577 C ASN A 106 0.508 21.532 32.528 1.00 0.00 C +ATOM 1578 O ASN A 106 1.709 21.254 32.878 1.00 0.00 O +ATOM 1579 N ALA A 107 -0.400 20.630 32.470 1.00 0.00 N +ATOM 1580 H ALA A 107 -1.332 20.900 32.229 1.00 0.00 H +ATOM 1581 CA ALA A 107 -0.128 19.239 32.739 1.00 0.00 C +ATOM 1582 HA ALA A 107 0.228 19.222 33.673 1.00 0.00 H +ATOM 1583 CB ALA A 107 -1.421 18.466 32.615 1.00 0.00 C +ATOM 1584 HB1 ALA A 107 -1.250 17.498 32.799 1.00 0.00 H +ATOM 1585 HB2 ALA A 107 -2.085 18.818 33.275 1.00 0.00 H +ATOM 1586 HB3 ALA A 107 -1.784 18.570 31.689 1.00 0.00 H +ATOM 1587 C ALA A 107 0.920 18.645 31.775 1.00 0.00 C +ATOM 1588 O ALA A 107 1.554 17.646 32.118 1.00 0.00 O +ATOM 1589 N TRP A 108 1.053 19.223 30.591 1.00 0.00 N +ATOM 1590 H TRP A 108 0.474 20.006 30.362 1.00 0.00 H +ATOM 1591 CA TRP A 108 2.023 18.746 29.613 1.00 0.00 C +ATOM 1592 HA TRP A 108 2.230 17.801 29.868 1.00 0.00 H +ATOM 1593 CB TRP A 108 1.438 18.782 28.199 1.00 0.00 C +ATOM 1594 HB1 TRP A 108 2.179 18.680 27.535 1.00 0.00 H +ATOM 1595 HB2 TRP A 108 0.981 19.660 28.056 1.00 0.00 H +ATOM 1596 CG TRP A 108 0.439 17.686 27.964 1.00 0.00 C +ATOM 1597 CD1 TRP A 108 0.737 16.407 27.591 1.00 0.00 C +ATOM 1598 HD1 TRP A 108 1.658 16.069 27.395 1.00 0.00 H +ATOM 1599 NE1 TRP A 108 -0.404 15.653 27.523 1.00 0.00 N +ATOM 1600 HE1 TRP A 108 -0.444 14.683 27.282 1.00 0.00 H +ATOM 1601 CE2 TRP A 108 -1.480 16.436 27.836 1.00 0.00 C +ATOM 1602 CZ2 TRP A 108 -2.841 16.144 27.886 1.00 0.00 C +ATOM 1603 HZ2 TRP A 108 -3.183 15.231 27.664 1.00 0.00 H +ATOM 1604 CH2 TRP A 108 -3.704 17.161 28.253 1.00 0.00 C +ATOM 1605 HH2 TRP A 108 -4.687 16.981 28.290 1.00 0.00 H +ATOM 1606 CZ3 TRP A 108 -3.225 18.442 28.575 1.00 0.00 C +ATOM 1607 HZ3 TRP A 108 -3.870 19.150 28.863 1.00 0.00 H +ATOM 1608 CE3 TRP A 108 -1.876 18.739 28.500 1.00 0.00 C +ATOM 1609 HE3 TRP A 108 -1.548 19.662 28.701 1.00 0.00 H +ATOM 1610 CD2 TRP A 108 -0.975 17.727 28.138 1.00 0.00 C +ATOM 1611 C TRP A 108 3.278 19.605 29.679 1.00 0.00 C +ATOM 1612 O TRP A 108 3.288 20.780 29.291 1.00 0.00 O +ATOM 1613 N VAL A 109 4.363 18.992 30.140 1.00 0.00 N +ATOM 1614 H VAL A 109 4.302 18.024 30.384 1.00 0.00 H +ATOM 1615 CA VAL A 109 5.670 19.693 30.307 1.00 0.00 C +ATOM 1616 HA VAL A 109 5.559 20.438 30.965 1.00 0.00 H +ATOM 1617 CB VAL A 109 6.727 18.787 30.932 1.00 0.00 C +ATOM 1618 HB VAL A 109 6.369 18.394 31.779 1.00 0.00 H +ATOM 1619 CG1 VAL A 109 7.043 17.570 30.083 1.00 0.00 C +ATOM 1620 1HG1 VAL A 109 7.739 17.016 30.540 1.00 0.00 H +ATOM 1621 2HG1 VAL A 109 6.213 17.026 29.958 1.00 0.00 H +ATOM 1622 3HG1 VAL A 109 7.386 17.866 29.191 1.00 0.00 H +ATOM 1623 CG2 VAL A 109 7.970 19.650 31.218 1.00 0.00 C +ATOM 1624 1HG2 VAL A 109 8.683 19.082 31.629 1.00 0.00 H +ATOM 1625 2HG2 VAL A 109 8.308 20.041 30.362 1.00 0.00 H +ATOM 1626 3HG2 VAL A 109 7.726 20.387 31.848 1.00 0.00 H +ATOM 1627 C VAL A 109 6.071 20.290 28.957 1.00 0.00 C +ATOM 1628 O VAL A 109 6.595 21.413 28.909 1.00 0.00 O +ATOM 1629 N ALA A 110 5.908 19.549 27.868 1.00 0.00 N +ATOM 1630 H ALA A 110 5.482 18.646 27.925 1.00 0.00 H +ATOM 1631 CA ALA A 110 6.363 20.077 26.584 1.00 0.00 C +ATOM 1632 HA ALA A 110 7.294 20.397 26.761 1.00 0.00 H +ATOM 1633 CB ALA A 110 6.418 18.995 25.512 1.00 0.00 C +ATOM 1634 HB1 ALA A 110 6.733 19.394 24.651 1.00 0.00 H +ATOM 1635 HB2 ALA A 110 7.051 18.275 25.797 1.00 0.00 H +ATOM 1636 HB3 ALA A 110 5.506 18.605 25.385 1.00 0.00 H +ATOM 1637 C ALA A 110 5.514 21.258 26.135 1.00 0.00 C +ATOM 1638 O ALA A 110 6.016 22.151 25.461 1.00 0.00 O +ATOM 1639 N TRP A 111 4.228 21.249 26.487 1.00 0.00 N +ATOM 1640 H TRP A 111 3.842 20.477 26.993 1.00 0.00 H +ATOM 1641 CA TRP A 111 3.399 22.387 26.119 1.00 0.00 C +ATOM 1642 HA TRP A 111 3.528 22.486 25.132 1.00 0.00 H +ATOM 1643 CB TRP A 111 1.911 22.121 26.413 1.00 0.00 C +ATOM 1644 HB1 TRP A 111 1.794 21.883 27.377 1.00 0.00 H +ATOM 1645 HB2 TRP A 111 1.583 21.369 25.842 1.00 0.00 H +ATOM 1646 CG TRP A 111 1.088 23.335 26.120 1.00 0.00 C +ATOM 1647 CD1 TRP A 111 0.581 23.715 24.903 1.00 0.00 C +ATOM 1648 HD1 TRP A 111 0.660 23.197 24.052 1.00 0.00 H +ATOM 1649 NE1 TRP A 111 -0.047 24.912 25.045 1.00 0.00 N +ATOM 1650 HE1 TRP A 111 -0.484 25.415 24.299 1.00 0.00 H +ATOM 1651 CE2 TRP A 111 -0.001 25.338 26.346 1.00 0.00 C +ATOM 1652 CZ2 TRP A 111 -0.515 26.478 26.965 1.00 0.00 C +ATOM 1653 HZ2 TRP A 111 -1.015 27.172 26.446 1.00 0.00 H +ATOM 1654 CH2 TRP A 111 -0.308 26.608 28.309 1.00 0.00 C +ATOM 1655 HH2 TRP A 111 -0.693 27.401 28.781 1.00 0.00 H +ATOM 1656 CZ3 TRP A 111 0.424 25.671 29.051 1.00 0.00 C +ATOM 1657 HZ3 TRP A 111 0.569 25.816 30.030 1.00 0.00 H +ATOM 1658 CE3 TRP A 111 0.945 24.551 28.441 1.00 0.00 C +ATOM 1659 HE3 TRP A 111 1.462 23.877 28.969 1.00 0.00 H +ATOM 1660 CD2 TRP A 111 0.737 24.373 27.063 1.00 0.00 C +ATOM 1661 C TRP A 111 3.876 23.651 26.847 1.00 0.00 C +ATOM 1662 O TRP A 111 4.009 24.735 26.269 1.00 0.00 O +ATOM 1663 N ARG A 112 4.190 23.468 28.099 1.00 0.00 N +ATOM 1664 H ARG A 112 4.109 22.571 28.533 1.00 0.00 H +ATOM 1665 CA ARG A 112 4.673 24.651 28.849 1.00 0.00 C +ATOM 1666 HA ARG A 112 4.120 25.481 28.784 1.00 0.00 H +ATOM 1667 CB ARG A 112 4.681 24.066 30.335 1.00 0.00 C +ATOM 1668 HB1 ARG A 112 5.405 23.387 30.452 1.00 0.00 H +ATOM 1669 HB2 ARG A 112 3.799 23.656 30.566 1.00 0.00 H +ATOM 1670 CG ARG A 112 4.944 25.243 31.258 1.00 0.00 C +ATOM 1671 HG1 ARG A 112 4.209 25.907 31.119 1.00 0.00 H +ATOM 1672 HG2 ARG A 112 5.817 25.650 30.988 1.00 0.00 H +ATOM 1673 CD ARG A 112 5.019 24.959 32.738 1.00 0.00 C +ATOM 1674 HD1 ARG A 112 4.198 24.492 33.065 1.00 0.00 H +ATOM 1675 HD2 ARG A 112 5.159 25.796 33.267 1.00 0.00 H +ATOM 1676 NE ARG A 112 6.167 24.092 32.870 1.00 0.00 N +ATOM 1677 HE ARG A 112 5.876 23.143 32.988 1.00 0.00 H +ATOM 1678 CZ ARG A 112 7.460 24.173 32.882 1.00 0.00 C +ATOM 1679 NH1 ARG A 112 7.764 25.467 32.769 1.00 0.00 N +ATOM 1680 1HH1 ARG A 112 7.035 26.147 32.696 1.00 0.00 H +ATOM 1681 2HH1 ARG A 112 8.721 25.757 32.757 1.00 0.00 H +ATOM 1682 NH2 ARG A 112 8.216 23.093 33.006 1.00 0.00 N +ATOM 1683 1HH2 ARG A 112 7.791 22.192 33.093 1.00 0.00 H +ATOM 1684 2HH2 ARG A 112 9.212 23.178 33.013 1.00 0.00 H +ATOM 1685 C ARG A 112 5.970 25.185 28.210 1.00 0.00 C +ATOM 1686 O ARG A 112 6.107 26.430 28.138 1.00 0.00 O +ATOM 1687 N ASN A 113 6.873 24.291 27.886 1.00 0.00 N +ATOM 1688 H ASN A 113 6.635 23.321 27.935 1.00 0.00 H +ATOM 1689 CA ASN A 113 8.218 24.672 27.455 1.00 0.00 C +ATOM 1690 HA ASN A 113 8.424 25.478 28.010 1.00 0.00 H +ATOM 1691 CB ASN A 113 9.179 23.523 27.741 1.00 0.00 C +ATOM 1692 HB1 ASN A 113 10.005 23.632 27.187 1.00 0.00 H +ATOM 1693 HB2 ASN A 113 8.738 22.655 27.514 1.00 0.00 H +ATOM 1694 CG ASN A 113 9.559 23.520 29.205 1.00 0.00 C +ATOM 1695 OD1 ASN A 113 8.950 22.705 30.036 1.00 0.00 O +ATOM 1696 ND2 ASN A 113 10.427 24.334 29.605 1.00 0.00 N +ATOM 1697 1HD2 ASN A 113 10.853 24.968 28.960 1.00 0.00 H +ATOM 1698 2HD2 ASN A 113 10.692 24.348 30.569 1.00 0.00 H +ATOM 1699 C ASN A 113 8.327 25.127 25.997 1.00 0.00 C +ATOM 1700 O ASN A 113 9.303 25.773 25.661 1.00 0.00 O +ATOM 1701 N ARG A 114 7.327 24.745 25.163 1.00 0.00 N +ATOM 1702 H ARG A 114 6.513 24.307 25.545 1.00 0.00 H +ATOM 1703 CA ARG A 114 7.410 24.958 23.722 1.00 0.00 C +ATOM 1704 HA ARG A 114 8.243 25.508 23.664 1.00 0.00 H +ATOM 1705 CB ARG A 114 7.456 23.617 22.971 1.00 0.00 C +ATOM 1706 HB1 ARG A 114 7.341 23.786 21.992 1.00 0.00 H +ATOM 1707 HB2 ARG A 114 6.713 23.033 23.298 1.00 0.00 H +ATOM 1708 CG ARG A 114 8.768 22.888 23.182 1.00 0.00 C +ATOM 1709 HG1 ARG A 114 8.634 21.914 23.001 1.00 0.00 H +ATOM 1710 HG2 ARG A 114 9.063 23.013 24.129 1.00 0.00 H +ATOM 1711 CD ARG A 114 9.839 23.433 22.244 1.00 0.00 C +ATOM 1712 HD1 ARG A 114 10.137 24.338 22.547 1.00 0.00 H +ATOM 1713 HD2 ARG A 114 9.484 23.494 21.311 1.00 0.00 H +ATOM 1714 NE ARG A 114 10.994 22.551 22.236 1.00 0.00 N +ATOM 1715 HE ARG A 114 10.998 21.754 22.840 1.00 0.00 H +ATOM 1716 CZ ARG A 114 12.022 22.765 21.469 1.00 0.00 C +ATOM 1717 NH1 ARG A 114 12.145 23.872 20.755 1.00 0.00 N +ATOM 1718 1HH1 ARG A 114 11.435 24.575 20.796 1.00 0.00 H +ATOM 1719 2HH1 ARG A 114 12.948 24.006 20.175 1.00 0.00 H +ATOM 1720 NH2 ARG A 114 12.986 21.835 21.494 1.00 0.00 N +ATOM 1721 1HH2 ARG A 114 12.890 21.031 22.081 1.00 0.00 H +ATOM 1722 2HH2 ARG A 114 13.801 21.945 20.925 1.00 0.00 H +ATOM 1723 C ARG A 114 6.271 25.736 23.114 1.00 0.00 C +ATOM 1724 O ARG A 114 6.378 26.220 21.987 1.00 0.00 O +ATOM 1725 N CYS A 115 5.216 25.720 23.819 1.00 0.00 N +ATOM 1726 H CYS A 115 5.214 25.402 24.767 1.00 0.00 H +ATOM 1727 CA CYS A 115 4.032 26.185 23.171 1.00 0.00 C +ATOM 1728 HA CYS A 115 4.367 26.447 22.266 1.00 0.00 H +ATOM 1729 CB CYS A 115 2.996 25.062 23.098 1.00 0.00 C +ATOM 1730 HB1 CYS A 115 2.229 25.455 22.590 1.00 0.00 H +ATOM 1731 HB2 CYS A 115 2.722 24.906 24.047 1.00 0.00 H +ATOM 1732 SG CYS A 115 3.636 23.558 22.315 1.00 0.00 S +ATOM 1733 C CYS A 115 3.415 27.406 23.864 1.00 0.00 C +ATOM 1734 O CYS A 115 3.065 28.380 23.200 1.00 0.00 O +ATOM 1735 N LYS A 116 3.281 27.346 25.188 1.00 0.00 N +ATOM 1736 H LYS A 116 3.580 26.519 25.664 1.00 0.00 H +ATOM 1737 CA LYS A 116 2.718 28.434 25.968 1.00 0.00 C +ATOM 1738 HA LYS A 116 1.739 28.492 25.772 1.00 0.00 H +ATOM 1739 CB LYS A 116 2.971 28.117 27.441 1.00 0.00 C +ATOM 1740 HB1 LYS A 116 3.957 28.080 27.603 1.00 0.00 H +ATOM 1741 HB2 LYS A 116 2.564 27.230 27.660 1.00 0.00 H +ATOM 1742 CG LYS A 116 2.296 29.281 28.303 1.00 0.00 C +ATOM 1743 HG1 LYS A 116 1.327 29.344 28.064 1.00 0.00 H +ATOM 1744 HG2 LYS A 116 2.748 30.147 28.092 1.00 0.00 H +ATOM 1745 CD LYS A 116 2.355 29.125 29.805 1.00 0.00 C +ATOM 1746 HD1 LYS A 116 1.909 28.269 30.066 1.00 0.00 H +ATOM 1747 HD2 LYS A 116 1.882 29.893 30.236 1.00 0.00 H +ATOM 1748 CE LYS A 116 3.787 29.100 30.273 1.00 0.00 C +ATOM 1749 HE1 LYS A 116 4.282 29.874 29.879 1.00 0.00 H +ATOM 1750 HE2 LYS A 116 4.219 28.246 29.984 1.00 0.00 H +ATOM 1751 NZ LYS A 116 3.856 29.192 31.745 1.00 0.00 N +ATOM 1752 HZ1 LYS A 116 4.813 29.174 32.036 1.00 0.00 H +ATOM 1753 HZ2 LYS A 116 3.432 30.046 32.046 1.00 0.00 H +ATOM 1754 HZ3 LYS A 116 3.370 28.418 32.151 1.00 0.00 H +ATOM 1755 C LYS A 116 3.377 29.751 25.571 1.00 0.00 C +ATOM 1756 O LYS A 116 4.599 29.876 25.528 1.00 0.00 O +ATOM 1757 N GLY A 117 2.550 30.773 25.325 1.00 0.00 N +ATOM 1758 H GLY A 117 1.563 30.612 25.302 1.00 0.00 H +ATOM 1759 CA GLY A 117 3.054 32.097 25.093 1.00 0.00 C +ATOM 1760 HA1 GLY A 117 3.803 32.230 25.742 1.00 0.00 H +ATOM 1761 HA2 GLY A 117 2.307 32.724 25.313 1.00 0.00 H +ATOM 1762 C GLY A 117 3.556 32.383 23.672 1.00 0.00 C +ATOM 1763 O GLY A 117 4.032 33.488 23.397 1.00 0.00 O +ATOM 1764 N THR A 118 3.482 31.391 22.788 1.00 0.00 N +ATOM 1765 H THR A 118 3.046 30.531 23.053 1.00 0.00 H +ATOM 1766 CA THR A 118 4.024 31.532 21.439 1.00 0.00 C +ATOM 1767 HA THR A 118 4.524 32.398 21.436 1.00 0.00 H +ATOM 1768 CB THR A 118 4.959 30.367 21.087 1.00 0.00 C +ATOM 1769 HB THR A 118 5.423 30.551 20.221 1.00 0.00 H +ATOM 1770 CG2 THR A 118 6.048 30.152 22.117 1.00 0.00 C +ATOM 1771 1HG2 THR A 118 6.624 29.384 21.837 1.00 0.00 H +ATOM 1772 2HG2 THR A 118 6.606 30.979 22.190 1.00 0.00 H +ATOM 1773 3HG2 THR A 118 5.633 29.951 23.004 1.00 0.00 H +ATOM 1774 OG1 THR A 118 4.194 29.175 20.845 1.00 0.00 O +ATOM 1775 HG1 THR A 118 4.812 28.423 20.617 1.00 0.00 H +ATOM 1776 C THR A 118 2.912 31.594 20.447 1.00 0.00 C +ATOM 1777 O THR A 118 1.729 31.381 20.754 1.00 0.00 O +ATOM 1778 N ASP A 119 3.262 31.868 19.172 1.00 0.00 N +ATOM 1779 H ASP A 119 4.222 32.056 18.966 1.00 0.00 H +ATOM 1780 CA ASP A 119 2.291 31.900 18.086 1.00 0.00 C +ATOM 1781 HA ASP A 119 1.481 32.359 18.452 1.00 0.00 H +ATOM 1782 CB ASP A 119 2.880 32.682 16.911 1.00 0.00 C +ATOM 1783 HB1 ASP A 119 3.695 32.206 16.580 1.00 0.00 H +ATOM 1784 HB2 ASP A 119 3.133 33.597 17.225 1.00 0.00 H +ATOM 1785 CG ASP A 119 1.937 32.834 15.761 1.00 0.00 C +ATOM 1786 OD1 ASP A 119 0.668 32.599 16.007 1.00 0.00 O +ATOM 1787 OD2 ASP A 119 2.390 33.183 14.659 1.00 0.00 O +ATOM 1788 C ASP A 119 1.927 30.472 17.635 1.00 0.00 C +ATOM 1789 O ASP A 119 2.343 30.006 16.594 1.00 0.00 O +ATOM 1790 N VAL A 120 1.132 29.783 18.452 1.00 0.00 N +ATOM 1791 H VAL A 120 0.759 30.238 19.261 1.00 0.00 H +ATOM 1792 CA VAL A 120 0.786 28.382 18.205 1.00 0.00 C +ATOM 1793 HA VAL A 120 1.673 27.953 18.035 1.00 0.00 H +ATOM 1794 CB VAL A 120 0.101 27.724 19.425 1.00 0.00 C +ATOM 1795 HB VAL A 120 -0.151 26.792 19.164 1.00 0.00 H +ATOM 1796 CG1 VAL A 120 1.031 27.655 20.627 1.00 0.00 C +ATOM 1797 1HG1 VAL A 120 0.554 27.225 21.393 1.00 0.00 H +ATOM 1798 2HG1 VAL A 120 1.839 27.115 20.392 1.00 0.00 H +ATOM 1799 3HG1 VAL A 120 1.311 28.580 20.885 1.00 0.00 H +ATOM 1800 CG2 VAL A 120 -1.166 28.424 19.804 1.00 0.00 C +ATOM 1801 1HG2 VAL A 120 -1.575 27.968 20.594 1.00 0.00 H +ATOM 1802 2HG2 VAL A 120 -0.965 29.376 20.036 1.00 0.00 H +ATOM 1803 3HG2 VAL A 120 -1.805 28.396 19.035 1.00 0.00 H +ATOM 1804 C VAL A 120 -0.069 28.216 16.967 1.00 0.00 C +ATOM 1805 O VAL A 120 -0.145 27.081 16.443 1.00 0.00 O +ATOM 1806 N GLN A 121 -0.690 29.263 16.457 1.00 0.00 N +ATOM 1807 H GLN A 121 -0.632 30.146 16.923 1.00 0.00 H +ATOM 1808 CA GLN A 121 -1.463 29.149 15.219 1.00 0.00 C +ATOM 1809 HA GLN A 121 -2.166 28.454 15.368 1.00 0.00 H +ATOM 1810 CB GLN A 121 -2.127 30.492 14.901 1.00 0.00 C +ATOM 1811 HB1 GLN A 121 -1.405 31.143 14.666 1.00 0.00 H +ATOM 1812 HB2 GLN A 121 -2.601 30.803 15.725 1.00 0.00 H +ATOM 1813 CG GLN A 121 -3.161 30.398 13.703 1.00 0.00 C +ATOM 1814 HG1 GLN A 121 -3.859 31.108 13.794 1.00 0.00 H +ATOM 1815 HG2 GLN A 121 -3.599 29.499 13.697 1.00 0.00 H +ATOM 1816 CD GLN A 121 -2.615 30.566 12.387 1.00 0.00 C +ATOM 1817 OE1 GLN A 121 -1.499 31.018 12.185 1.00 0.00 O +ATOM 1818 NE2 GLN A 121 -3.422 30.152 11.411 1.00 0.00 N +ATOM 1819 1HE2 GLN A 121 -4.318 29.767 11.633 1.00 0.00 H +ATOM 1820 2HE2 GLN A 121 -3.132 30.227 10.457 1.00 0.00 H +ATOM 1821 C GLN A 121 -0.586 28.666 14.090 1.00 0.00 C +ATOM 1822 O GLN A 121 -1.082 28.025 13.146 1.00 0.00 O +ATOM 1823 N ALA A 122 0.730 28.923 14.168 1.00 0.00 N +ATOM 1824 H ALA A 122 1.087 29.448 14.940 1.00 0.00 H +ATOM 1825 CA ALA A 122 1.622 28.454 13.159 1.00 0.00 C +ATOM 1826 HA ALA A 122 1.324 28.950 12.343 1.00 0.00 H +ATOM 1827 CB ALA A 122 3.051 28.815 13.505 1.00 0.00 C +ATOM 1828 HB1 ALA A 122 3.662 28.479 12.788 1.00 0.00 H +ATOM 1829 HB2 ALA A 122 3.136 29.809 13.577 1.00 0.00 H +ATOM 1830 HB3 ALA A 122 3.299 28.395 14.378 1.00 0.00 H +ATOM 1831 C ALA A 122 1.499 26.936 12.936 1.00 0.00 C +ATOM 1832 O ALA A 122 1.739 26.438 11.834 1.00 0.00 O +ATOM 1833 N TRP A 123 1.159 26.184 14.010 1.00 0.00 N +ATOM 1834 H TRP A 123 0.943 26.620 14.883 1.00 0.00 H +ATOM 1835 CA TRP A 123 1.111 24.752 13.883 1.00 0.00 C +ATOM 1836 HA TRP A 123 1.935 24.571 13.346 1.00 0.00 H +ATOM 1837 CB TRP A 123 1.157 24.068 15.298 1.00 0.00 C +ATOM 1838 HB1 TRP A 123 0.846 23.119 15.241 1.00 0.00 H +ATOM 1839 HB2 TRP A 123 0.585 24.567 15.949 1.00 0.00 H +ATOM 1840 CG TRP A 123 2.570 24.081 15.792 1.00 0.00 C +ATOM 1841 CD1 TRP A 123 3.173 24.966 16.677 1.00 0.00 C +ATOM 1842 HD1 TRP A 123 2.703 25.687 17.186 1.00 0.00 H +ATOM 1843 NE1 TRP A 123 4.512 24.695 16.742 1.00 0.00 N +ATOM 1844 HE1 TRP A 123 5.171 25.183 17.315 1.00 0.00 H +ATOM 1845 CE2 TRP A 123 4.819 23.637 15.890 1.00 0.00 C +ATOM 1846 CZ2 TRP A 123 6.011 23.024 15.569 1.00 0.00 C +ATOM 1847 HZ2 TRP A 123 6.873 23.309 15.989 1.00 0.00 H +ATOM 1848 CH2 TRP A 123 5.966 22.011 14.653 1.00 0.00 C +ATOM 1849 HH2 TRP A 123 6.823 21.556 14.411 1.00 0.00 H +ATOM 1850 CZ3 TRP A 123 4.810 21.581 14.044 1.00 0.00 C +ATOM 1851 HZ3 TRP A 123 4.842 20.842 13.371 1.00 0.00 H +ATOM 1852 CE3 TRP A 123 3.609 22.172 14.364 1.00 0.00 C +ATOM 1853 HE3 TRP A 123 2.757 21.860 13.943 1.00 0.00 H +ATOM 1854 CD2 TRP A 123 3.607 23.226 15.297 1.00 0.00 C +ATOM 1855 C TRP A 123 -0.096 24.248 13.067 1.00 0.00 C +ATOM 1856 O TRP A 123 -0.055 23.104 12.593 1.00 0.00 O +ATOM 1857 N ILE A 124 -1.141 25.078 12.894 1.00 0.00 N +ATOM 1858 H ILE A 124 -1.133 25.971 13.344 1.00 0.00 H +ATOM 1859 CA ILE A 124 -2.271 24.714 12.077 1.00 0.00 C +ATOM 1860 HA ILE A 124 -2.039 23.771 11.837 1.00 0.00 H +ATOM 1861 CB ILE A 124 -3.598 24.729 12.838 1.00 0.00 C +ATOM 1862 HB ILE A 124 -4.344 24.429 12.243 1.00 0.00 H +ATOM 1863 CG2 ILE A 124 -3.487 23.692 13.982 1.00 0.00 C +ATOM 1864 1HG2 ILE A 124 -4.341 23.676 14.502 1.00 0.00 H +ATOM 1865 2HG2 ILE A 124 -3.315 22.786 13.595 1.00 0.00 H +ATOM 1866 3HG2 ILE A 124 -2.733 23.944 14.588 1.00 0.00 H +ATOM 1867 CG1 ILE A 124 -4.031 26.185 13.257 1.00 0.00 C +ATOM 1868 1HG1 ILE A 124 -3.738 26.826 12.548 1.00 0.00 H +ATOM 1869 2HG1 ILE A 124 -3.586 26.418 14.122 1.00 0.00 H +ATOM 1870 CD ILE A 124 -5.580 26.320 13.441 1.00 0.00 C +ATOM 1871 HD1 ILE A 124 -5.804 27.258 13.706 1.00 0.00 H +ATOM 1872 HD2 ILE A 124 -6.038 26.098 12.580 1.00 0.00 H +ATOM 1873 HD3 ILE A 124 -5.887 25.690 14.154 1.00 0.00 H +ATOM 1874 C ILE A 124 -2.375 25.558 10.810 1.00 0.00 C +ATOM 1875 O ILE A 124 -3.299 25.377 10.002 1.00 0.00 O +ATOM 1876 N ARG A 125 -1.426 26.456 10.606 1.00 0.00 N +ATOM 1877 H ARG A 125 -0.651 26.492 11.237 1.00 0.00 H +ATOM 1878 CA ARG A 125 -1.471 27.397 9.490 1.00 0.00 C +ATOM 1879 HA ARG A 125 -2.338 27.895 9.514 1.00 0.00 H +ATOM 1880 CB ARG A 125 -0.301 28.359 9.654 1.00 0.00 C +ATOM 1881 HB1 ARG A 125 0.543 27.838 9.528 1.00 0.00 H +ATOM 1882 HB2 ARG A 125 -0.332 28.722 10.585 1.00 0.00 H +ATOM 1883 CG ARG A 125 -0.268 29.542 8.692 1.00 0.00 C +ATOM 1884 HG1 ARG A 125 -1.138 30.032 8.751 1.00 0.00 H +ATOM 1885 HG2 ARG A 125 -0.141 29.199 7.761 1.00 0.00 H +ATOM 1886 CD ARG A 125 0.888 30.502 9.049 1.00 0.00 C +ATOM 1887 HD1 ARG A 125 0.946 31.253 8.391 1.00 0.00 H +ATOM 1888 HD2 ARG A 125 1.761 30.015 9.078 1.00 0.00 H +ATOM 1889 NE ARG A 125 0.651 31.067 10.348 1.00 0.00 N +ATOM 1890 HE ARG A 125 -0.309 31.110 10.624 1.00 0.00 H +ATOM 1891 CZ ARG A 125 1.522 31.544 11.243 1.00 0.00 C +ATOM 1892 NH1 ARG A 125 2.763 31.643 10.992 1.00 0.00 N +ATOM 1893 1HH1 ARG A 125 3.117 31.359 10.101 1.00 0.00 H +ATOM 1894 2HH1 ARG A 125 3.386 32.005 11.686 1.00 0.00 H +ATOM 1895 NH2 ARG A 125 1.055 31.974 12.448 1.00 0.00 N +ATOM 1896 1HH2 ARG A 125 0.077 31.930 12.650 1.00 0.00 H +ATOM 1897 2HH2 ARG A 125 1.691 32.334 13.131 1.00 0.00 H +ATOM 1898 C ARG A 125 -1.396 26.635 8.175 1.00 0.00 C +ATOM 1899 O ARG A 125 -0.585 25.777 7.973 1.00 0.00 O +ATOM 1900 N GLY A 126 -2.273 26.978 7.242 1.00 0.00 N +ATOM 1901 H GLY A 126 -2.951 27.687 7.438 1.00 0.00 H +ATOM 1902 CA GLY A 126 -2.261 26.334 5.934 1.00 0.00 C +ATOM 1903 HA1 GLY A 126 -1.303 26.219 5.670 1.00 0.00 H +ATOM 1904 HA2 GLY A 126 -2.711 26.957 5.294 1.00 0.00 H +ATOM 1905 C GLY A 126 -2.954 24.985 5.881 1.00 0.00 C +ATOM 1906 O GLY A 126 -3.077 24.442 4.785 1.00 0.00 O +ATOM 1907 N CYS A 127 -3.466 24.506 7.003 1.00 0.00 N +ATOM 1908 H CYS A 127 -3.456 25.055 7.839 1.00 0.00 H +ATOM 1909 CA CYS A 127 -4.043 23.174 7.005 1.00 0.00 C +ATOM 1910 HA CYS A 127 -3.486 22.645 6.365 1.00 0.00 H +ATOM 1911 CB CYS A 127 -3.990 22.583 8.399 1.00 0.00 C +ATOM 1912 HB1 CYS A 127 -4.451 21.700 8.308 1.00 0.00 H +ATOM 1913 HB2 CYS A 127 -4.555 23.199 8.948 1.00 0.00 H +ATOM 1914 SG CYS A 127 -2.310 22.415 9.066 1.00 0.00 S +ATOM 1915 C CYS A 127 -5.519 23.237 6.586 1.00 0.00 C +ATOM 1916 O CYS A 127 -6.243 24.107 6.967 1.00 0.00 O +ATOM 1917 N ARG A 128 -5.935 22.185 5.887 1.00 0.00 N +ATOM 1918 H ARG A 128 -5.256 21.516 5.585 1.00 0.00 H +ATOM 1919 CA ARG A 128 -7.347 21.958 5.537 1.00 0.00 C +ATOM 1920 HA ARG A 128 -7.716 22.821 5.193 1.00 0.00 H +ATOM 1921 CB ARG A 128 -7.430 20.916 4.442 1.00 0.00 C +ATOM 1922 HB1 ARG A 128 -8.396 20.749 4.244 1.00 0.00 H +ATOM 1923 HB2 ARG A 128 -7.009 20.074 4.781 1.00 0.00 H +ATOM 1924 CG ARG A 128 -6.745 21.294 3.149 1.00 0.00 C +ATOM 1925 HG1 ARG A 128 -5.757 21.261 3.302 1.00 0.00 H +ATOM 1926 HG2 ARG A 128 -7.016 22.228 2.918 1.00 0.00 H +ATOM 1927 CD ARG A 128 -7.064 20.409 1.966 1.00 0.00 C +ATOM 1928 HD1 ARG A 128 -7.978 20.642 1.634 1.00 0.00 H +ATOM 1929 HD2 ARG A 128 -7.054 19.457 2.272 1.00 0.00 H +ATOM 1930 NE ARG A 128 -6.161 20.496 0.819 1.00 0.00 N +ATOM 1931 HE ARG A 128 -5.451 21.199 0.855 1.00 0.00 H +ATOM 1932 CZ ARG A 128 -6.194 19.729 -0.267 1.00 0.00 C +ATOM 1933 NH1 ARG A 128 -7.127 18.785 -0.336 1.00 0.00 N +ATOM 1934 1HH1 ARG A 128 -7.777 18.668 0.415 1.00 0.00 H +ATOM 1935 2HH1 ARG A 128 -7.179 18.191 -1.139 1.00 0.00 H +ATOM 1936 NH2 ARG A 128 -5.340 19.865 -1.289 1.00 0.00 N +ATOM 1937 1HH2 ARG A 128 -4.633 20.571 -1.259 1.00 0.00 H +ATOM 1938 2HH2 ARG A 128 -5.410 19.260 -2.083 1.00 0.00 H +ATOM 1939 C ARG A 128 -8.126 21.487 6.795 1.00 0.00 C +ATOM 1940 O ARG A 128 -7.886 20.454 7.324 1.00 0.00 O +ATOM 1941 N LEU A 129 -9.045 22.393 7.285 1.00 0.00 N +ATOM 1942 H LEU A 129 -9.190 23.277 6.840 1.00 0.00 H +ATOM 1943 CA LEU A 129 -9.793 22.015 8.469 1.00 0.00 C +ATOM 1944 HA LEU A 129 -9.577 21.052 8.628 1.00 0.00 H +ATOM 1945 CB LEU A 129 -9.313 22.823 9.662 1.00 0.00 C +ATOM 1946 HB1 LEU A 129 -9.840 22.538 10.463 1.00 0.00 H +ATOM 1947 HB2 LEU A 129 -9.489 23.789 9.474 1.00 0.00 H +ATOM 1948 CG LEU A 129 -7.835 22.664 9.985 1.00 0.00 C +ATOM 1949 HG LEU A 129 -7.310 22.697 9.134 1.00 0.00 H +ATOM 1950 CD1 LEU A 129 -7.397 23.781 10.958 1.00 0.00 C +ATOM 1951 1HD1 LEU A 129 -6.425 23.676 11.170 1.00 0.00 H +ATOM 1952 2HD1 LEU A 129 -7.551 24.673 10.533 1.00 0.00 H +ATOM 1953 3HD1 LEU A 129 -7.931 23.717 11.801 1.00 0.00 H +ATOM 1954 CD2 LEU A 129 -7.599 21.337 10.638 1.00 0.00 C +ATOM 1955 1HD2 LEU A 129 -6.626 21.237 10.848 1.00 0.00 H +ATOM 1956 2HD2 LEU A 129 -8.130 21.282 11.484 1.00 0.00 H +ATOM 1957 3HD2 LEU A 129 -7.883 20.605 10.018 1.00 0.00 H +ATOM 1958 C LEU A 129 -11.312 22.124 8.246 1.00 0.00 C +ATOM 1959 OC1 LEU A 129 -11.715 22.127 7.081 1.00 0.00 O +ATOM 1960 OC2 LEU A 129 -11.988 22.166 9.270 1.00 0.00 O +ATOM 1961 OW HOH A2001 -5.322 10.972 9.720 1.00 0.00 O +ATOM 1962 HW1 HOH A2001 -4.506 10.972 10.297 1.00 0.00 H +ATOM 1963 HW2 HOH A2001 -6.138 10.972 10.297 1.00 0.00 H +ATOM 1964 OW HOH A2002 4.148 4.008 12.383 1.00 0.00 O +ATOM 1965 HW1 HOH A2002 4.964 4.008 12.960 1.00 0.00 H +ATOM 1966 HW2 HOH A2002 4.148 4.824 11.806 1.00 0.00 H +ATOM 1967 OW HOH A2003 -2.238 5.875 8.525 1.00 0.00 O +ATOM 1968 HW1 HOH A2003 -1.422 5.875 9.102 1.00 0.00 H +ATOM 1969 HW2 HOH A2003 -2.238 5.059 7.948 1.00 0.00 H +ATOM 1970 OW HOH A2004 0.114 4.343 8.960 1.00 0.00 O +ATOM 1971 HW1 HOH A2004 -0.702 4.343 9.537 1.00 0.00 H +ATOM 1972 HW2 HOH A2004 0.114 5.159 8.383 1.00 0.00 H +ATOM 1973 OW HOH A2005 1.045 9.537 8.846 1.00 0.00 O +ATOM 1974 HW1 HOH A2005 0.229 9.537 9.423 1.00 0.00 H +ATOM 1975 HW2 HOH A2005 1.045 8.721 8.269 1.00 0.00 H +ATOM 1976 OW HOH A2006 -0.532 11.899 9.196 1.00 0.00 O +ATOM 1977 HW1 HOH A2006 -0.532 12.715 8.619 1.00 0.00 H +ATOM 1978 HW2 HOH A2006 -0.532 11.083 8.619 1.00 0.00 H +ATOM 1979 OW HOH A2007 0.936 18.270 7.581 1.00 0.00 O +ATOM 1980 HW1 HOH A2007 1.752 18.270 8.158 1.00 0.00 H +ATOM 1981 HW2 HOH A2007 0.120 18.270 8.158 1.00 0.00 H +ATOM 1982 OW HOH A2008 -6.561 13.498 9.629 1.00 0.00 O +ATOM 1983 HW1 HOH A2008 -5.745 13.498 10.206 1.00 0.00 H +ATOM 1984 HW2 HOH A2008 -6.561 14.314 9.052 1.00 0.00 H +ATOM 1985 OW HOH A2009 -11.465 18.494 11.144 1.00 0.00 O +ATOM 1986 HW1 HOH A2009 -10.649 18.494 11.721 1.00 0.00 H +ATOM 1987 HW2 HOH A2009 -11.465 17.678 10.567 1.00 0.00 H +ATOM 1988 OW HOH A2010 12.795 11.508 13.991 1.00 0.00 O +ATOM 1989 HW1 HOH A2010 11.979 11.508 14.568 1.00 0.00 H +ATOM 1990 HW2 HOH A2010 12.795 12.324 13.414 1.00 0.00 H +ATOM 1991 OW HOH A2011 -15.959 17.454 16.699 1.00 0.00 O +ATOM 1992 HW1 HOH A2011 -16.775 17.454 17.276 1.00 0.00 H +ATOM 1993 HW2 HOH A2011 -15.959 16.638 16.122 1.00 0.00 H +ATOM 1994 OW HOH A2012 -12.021 16.774 9.004 1.00 0.00 O +ATOM 1995 HW1 HOH A2012 -12.021 17.590 8.427 1.00 0.00 H +ATOM 1996 HW2 HOH A2012 -12.021 15.958 8.427 1.00 0.00 H +ATOM 1997 OW HOH A2013 -13.474 12.286 20.971 1.00 0.00 O +ATOM 1998 HW1 HOH A2013 -12.658 12.286 21.548 1.00 0.00 H +ATOM 1999 HW2 HOH A2013 -14.290 12.286 21.548 1.00 0.00 H +ATOM 2000 OW HOH A2014 -12.755 20.557 17.607 1.00 0.00 O +ATOM 2001 HW1 HOH A2014 -11.939 20.557 18.184 1.00 0.00 H +ATOM 2002 HW2 HOH A2014 -12.755 21.373 17.030 1.00 0.00 H +ATOM 2003 OW HOH A2015 -9.267 28.612 21.081 1.00 0.00 O +ATOM 2004 HW1 HOH A2015 -8.451 28.612 21.658 1.00 0.00 H +ATOM 2005 HW2 HOH A2015 -9.267 27.796 20.504 1.00 0.00 H +ATOM 2006 OW HOH A2016 -15.227 25.185 24.104 1.00 0.00 O +ATOM 2007 HW1 HOH A2016 -16.043 25.185 24.681 1.00 0.00 H +ATOM 2008 HW2 HOH A2016 -15.227 26.001 23.527 1.00 0.00 H +ATOM 2009 OW HOH A2017 -9.968 27.901 18.536 1.00 0.00 O +ATOM 2010 HW1 HOH A2017 -10.784 27.901 19.113 1.00 0.00 H +ATOM 2011 HW2 HOH A2017 -9.968 27.085 17.959 1.00 0.00 H +ATOM 2012 OW HOH A2018 -12.388 29.113 18.482 1.00 0.00 O +ATOM 2013 HW1 HOH A2018 -12.388 29.929 17.905 1.00 0.00 H +ATOM 2014 HW2 HOH A2018 -12.388 28.297 17.905 1.00 0.00 H +ATOM 2015 OW HOH A2019 -14.742 28.021 18.556 1.00 0.00 O +ATOM 2016 HW1 HOH A2019 -13.926 28.021 19.133 1.00 0.00 H +ATOM 2017 HW2 HOH A2019 -15.558 28.021 19.133 1.00 0.00 H +ATOM 2018 OW HOH A2020 -5.208 -0.255 40.809 1.00 0.00 O +ATOM 2019 HW1 HOH A2020 -4.392 -0.255 41.386 1.00 0.00 H +ATOM 2020 HW2 HOH A2020 -5.208 0.561 40.232 1.00 0.00 H +ATOM 2021 OW HOH A2021 -15.541 16.291 27.496 1.00 0.00 O +ATOM 2022 HW1 HOH A2021 -14.725 16.291 28.073 1.00 0.00 H +ATOM 2023 HW2 HOH A2021 -15.541 15.475 26.919 1.00 0.00 H +ATOM 2024 OW HOH A2022 -10.102 0.658 37.077 1.00 0.00 O +ATOM 2025 HW1 HOH A2022 -10.918 0.658 37.654 1.00 0.00 H +ATOM 2026 HW2 HOH A2022 -10.102 1.474 36.500 1.00 0.00 H +ATOM 2027 OW HOH A2023 -14.854 23.118 26.014 1.00 0.00 O +ATOM 2028 HW1 HOH A2023 -15.670 23.118 26.591 1.00 0.00 H +ATOM 2029 HW2 HOH A2023 -14.854 22.302 25.437 1.00 0.00 H +ATOM 2030 OW HOH A2024 -11.481 22.090 34.794 1.00 0.00 O +ATOM 2031 HW1 HOH A2024 -11.481 22.906 34.217 1.00 0.00 H +ATOM 2032 HW2 HOH A2024 -11.481 21.274 34.217 1.00 0.00 H +ATOM 2033 OW HOH A2025 -14.569 25.865 32.512 1.00 0.00 O +ATOM 2034 HW1 HOH A2025 -13.753 25.865 33.089 1.00 0.00 H +ATOM 2035 HW2 HOH A2025 -15.385 25.865 33.089 1.00 0.00 H +ATOM 2036 OW HOH A2026 -6.574 28.952 27.375 1.00 0.00 O +ATOM 2037 HW1 HOH A2026 -5.758 28.952 27.952 1.00 0.00 H +ATOM 2038 HW2 HOH A2026 -6.574 29.768 26.798 1.00 0.00 H +ATOM 2039 OW HOH A2027 -15.222 6.352 19.933 1.00 0.00 O +ATOM 2040 HW1 HOH A2027 -14.406 6.352 20.510 1.00 0.00 H +ATOM 2041 HW2 HOH A2027 -15.222 5.536 19.356 1.00 0.00 H +ATOM 2042 OW HOH A2028 -14.963 13.156 26.613 1.00 0.00 O +ATOM 2043 HW1 HOH A2028 -15.779 13.156 27.190 1.00 0.00 H +ATOM 2044 HW2 HOH A2028 -14.963 13.972 26.036 1.00 0.00 H +ATOM 2045 OW HOH A2029 -4.418 30.106 20.057 1.00 0.00 O +ATOM 2046 HW1 HOH A2029 -5.234 30.106 20.634 1.00 0.00 H +ATOM 2047 HW2 HOH A2029 -4.418 29.290 19.480 1.00 0.00 H +ATOM 2048 OW HOH A2030 -6.239 28.877 23.341 1.00 0.00 O +ATOM 2049 HW1 HOH A2030 -6.239 29.693 22.764 1.00 0.00 H +ATOM 2050 HW2 HOH A2030 -6.239 28.061 22.764 1.00 0.00 H +ATOM 2051 OW HOH A2031 -1.536 19.274 40.009 1.00 0.00 O +ATOM 2052 HW1 HOH A2031 -0.720 19.274 40.586 1.00 0.00 H +ATOM 2053 HW2 HOH A2031 -2.352 19.274 40.586 1.00 0.00 H +ATOM 2054 OW HOH A2032 6.283 30.793 12.890 1.00 0.00 O +ATOM 2055 HW1 HOH A2032 7.099 30.793 13.467 1.00 0.00 H +ATOM 2056 HW2 HOH A2032 6.283 31.609 12.313 1.00 0.00 H +ATOM 2057 OW HOH A2033 9.798 17.085 19.038 1.00 0.00 O +ATOM 2058 HW1 HOH A2033 10.614 17.085 19.615 1.00 0.00 H +ATOM 2059 HW2 HOH A2033 9.798 16.269 18.461 1.00 0.00 H +ATOM 2060 OW HOH A2034 11.555 19.241 14.419 1.00 0.00 O +ATOM 2061 HW1 HOH A2034 10.739 19.241 14.996 1.00 0.00 H +ATOM 2062 HW2 HOH A2034 11.555 20.057 13.842 1.00 0.00 H +ATOM 2063 OW HOH A2035 3.552 28.541 7.825 1.00 0.00 O +ATOM 2064 HW1 HOH A2035 2.736 28.541 8.402 1.00 0.00 H +ATOM 2065 HW2 HOH A2035 3.552 27.725 7.248 1.00 0.00 H +ATOM 2066 OW HOH A2036 6.763 32.902 8.933 1.00 0.00 O +ATOM 2067 HW1 HOH A2036 6.763 33.718 8.356 1.00 0.00 H +ATOM 2068 HW2 HOH A2036 6.763 32.086 8.356 1.00 0.00 H +ATOM 2069 OW HOH A2037 10.609 17.402 21.728 1.00 0.00 O +ATOM 2070 HW1 HOH A2037 11.425 17.402 22.305 1.00 0.00 H +ATOM 2071 HW2 HOH A2037 9.793 17.402 22.305 1.00 0.00 H +ATOM 2072 OW HOH A2038 6.508 14.439 28.617 1.00 0.00 O +ATOM 2073 HW1 HOH A2038 7.324 14.439 29.194 1.00 0.00 H +ATOM 2074 HW2 HOH A2038 6.508 15.255 28.040 1.00 0.00 H +ATOM 2075 OW HOH A2039 8.891 14.504 25.139 1.00 0.00 O +ATOM 2076 HW1 HOH A2039 9.707 14.504 25.716 1.00 0.00 H +ATOM 2077 HW2 HOH A2039 8.891 13.688 24.562 1.00 0.00 H +ATOM 2078 OW HOH A2040 8.828 10.096 19.065 1.00 0.00 O +ATOM 2079 HW1 HOH A2040 8.012 10.096 19.642 1.00 0.00 H +ATOM 2080 HW2 HOH A2040 8.828 10.912 18.488 1.00 0.00 H +ATOM 2081 OW HOH A2041 11.947 12.320 16.398 1.00 0.00 O +ATOM 2082 HW1 HOH A2041 11.131 12.320 16.975 1.00 0.00 H +ATOM 2083 HW2 HOH A2041 11.947 11.504 15.821 1.00 0.00 H +ATOM 2084 OW HOH A2042 8.365 11.140 14.848 1.00 0.00 O +ATOM 2085 HW1 HOH A2042 8.365 11.956 14.271 1.00 0.00 H +ATOM 2086 HW2 HOH A2042 8.365 10.324 14.271 1.00 0.00 H +ATOM 2087 OW HOH A2043 8.161 4.378 16.945 1.00 0.00 O +ATOM 2088 HW1 HOH A2043 8.977 4.378 17.522 1.00 0.00 H +ATOM 2089 HW2 HOH A2043 7.345 4.378 17.522 1.00 0.00 H +ATOM 2090 OW HOH A2044 9.096 7.549 19.762 1.00 0.00 O +ATOM 2091 HW1 HOH A2044 9.912 7.549 20.339 1.00 0.00 H +ATOM 2092 HW2 HOH A2044 9.096 8.365 19.185 1.00 0.00 H +ATOM 2093 OW HOH A2045 9.297 9.275 16.392 1.00 0.00 O +ATOM 2094 HW1 HOH A2045 10.113 9.275 16.969 1.00 0.00 H +ATOM 2095 HW2 HOH A2045 9.297 8.459 15.815 1.00 0.00 H +ATOM 2096 OW HOH A2046 0.126 3.358 16.870 1.00 0.00 O +ATOM 2097 HW1 HOH A2046 -0.690 3.358 17.447 1.00 0.00 H +ATOM 2098 HW2 HOH A2046 0.126 4.174 16.293 1.00 0.00 H +ATOM 2099 OW HOH A2047 4.603 4.923 15.045 1.00 0.00 O +ATOM 2100 HW1 HOH A2047 3.787 4.923 15.622 1.00 0.00 H +ATOM 2101 HW2 HOH A2047 4.603 4.107 14.468 1.00 0.00 H +ATOM 2102 OW HOH A2048 4.930 1.733 21.407 1.00 0.00 O +ATOM 2103 HW1 HOH A2048 4.930 2.549 20.830 1.00 0.00 H +ATOM 2104 HW2 HOH A2048 4.930 0.917 20.830 1.00 0.00 H +ATOM 2105 OW HOH A2049 7.827 3.569 22.169 1.00 0.00 O +ATOM 2106 HW1 HOH A2049 8.643 3.569 22.746 1.00 0.00 H +ATOM 2107 HW2 HOH A2049 7.011 3.569 22.746 1.00 0.00 H +ATOM 2108 OW HOH A2050 9.043 9.447 23.991 1.00 0.00 O +ATOM 2109 HW1 HOH A2050 9.859 9.447 24.568 1.00 0.00 H +ATOM 2110 HW2 HOH A2050 9.043 10.263 23.414 1.00 0.00 H +ATOM 2111 OW HOH A2051 9.250 5.829 22.103 1.00 0.00 O +ATOM 2112 HW1 HOH A2051 10.066 5.829 22.680 1.00 0.00 H +ATOM 2113 HW2 HOH A2051 9.250 5.013 21.526 1.00 0.00 H +ATOM 2114 OW HOH A2052 10.960 6.424 23.961 1.00 0.00 O +ATOM 2115 HW1 HOH A2052 10.144 6.424 24.538 1.00 0.00 H +ATOM 2116 HW2 HOH A2052 10.960 7.240 23.384 1.00 0.00 H +ATOM 2117 OW HOH A2053 10.924 4.176 24.965 1.00 0.00 O +ATOM 2118 HW1 HOH A2053 10.108 4.176 25.542 1.00 0.00 H +ATOM 2119 HW2 HOH A2053 10.924 3.360 24.388 1.00 0.00 H +ATOM 2120 OW HOH A2054 13.813 9.901 29.244 1.00 0.00 O +ATOM 2121 HW1 HOH A2054 13.813 10.717 28.667 1.00 0.00 H +ATOM 2122 HW2 HOH A2054 13.813 9.085 28.667 1.00 0.00 H +ATOM 2123 OW HOH A2055 10.132 12.859 28.455 1.00 0.00 O +ATOM 2124 HW1 HOH A2055 10.948 12.859 29.032 1.00 0.00 H +ATOM 2125 HW2 HOH A2055 9.316 12.859 29.032 1.00 0.00 H +ATOM 2126 OW HOH A2056 11.588 9.281 25.619 1.00 0.00 O +ATOM 2127 HW1 HOH A2056 12.404 9.281 26.196 1.00 0.00 H +ATOM 2128 HW2 HOH A2056 11.588 10.097 25.042 1.00 0.00 H +ATOM 2129 OW HOH A2057 7.995 0.983 23.796 1.00 0.00 O +ATOM 2130 HW1 HOH A2057 8.811 0.983 24.373 1.00 0.00 H +ATOM 2131 HW2 HOH A2057 7.995 0.167 23.219 1.00 0.00 H +ATOM 2132 OW HOH A2058 13.296 8.572 31.840 1.00 0.00 O +ATOM 2133 HW1 HOH A2058 12.480 8.572 32.417 1.00 0.00 H +ATOM 2134 HW2 HOH A2058 13.296 9.388 31.263 1.00 0.00 H +ATOM 2135 OW HOH A2059 11.326 0.181 24.386 1.00 0.00 O +ATOM 2136 HW1 HOH A2059 10.510 0.181 24.963 1.00 0.00 H +ATOM 2137 HW2 HOH A2059 11.326 -0.635 23.809 1.00 0.00 H +ATOM 2138 OW HOH A2060 12.165 2.822 27.261 1.00 0.00 O +ATOM 2139 HW1 HOH A2060 12.165 3.638 26.684 1.00 0.00 H +ATOM 2140 HW2 HOH A2060 12.165 2.006 26.684 1.00 0.00 H +ATOM 2141 OW HOH A2061 6.218 0.794 30.202 1.00 0.00 O +ATOM 2142 HW1 HOH A2061 7.034 0.794 30.779 1.00 0.00 H +ATOM 2143 HW2 HOH A2061 5.402 0.794 30.779 1.00 0.00 H +ATOM 2144 OW HOH A2062 11.858 10.452 32.310 1.00 0.00 O +ATOM 2145 HW1 HOH A2062 12.674 10.452 32.887 1.00 0.00 H +ATOM 2146 HW2 HOH A2062 11.858 11.268 31.733 1.00 0.00 H +ATOM 2147 OW HOH A2063 9.035 3.091 33.893 1.00 0.00 O +ATOM 2148 HW1 HOH A2063 9.851 3.091 34.470 1.00 0.00 H +ATOM 2149 HW2 HOH A2063 9.035 2.275 33.316 1.00 0.00 H +ATOM 2150 OW HOH A2064 13.673 7.808 40.448 1.00 0.00 O +ATOM 2151 HW1 HOH A2064 12.857 7.808 41.025 1.00 0.00 H +ATOM 2152 HW2 HOH A2064 13.673 8.624 39.871 1.00 0.00 H +ATOM 2153 OW HOH A2065 10.706 3.458 40.865 1.00 0.00 O +ATOM 2154 HW1 HOH A2065 9.890 3.458 41.442 1.00 0.00 H +ATOM 2155 HW2 HOH A2065 10.706 2.642 40.288 1.00 0.00 H +ATOM 2156 OW HOH A2066 14.908 9.883 36.372 1.00 0.00 O +ATOM 2157 HW1 HOH A2066 14.908 10.699 35.795 1.00 0.00 H +ATOM 2158 HW2 HOH A2066 14.908 9.067 35.795 1.00 0.00 H +ATOM 2159 OW HOH A2067 13.314 2.515 38.033 1.00 0.00 O +ATOM 2160 HW1 HOH A2067 14.130 2.515 38.610 1.00 0.00 H +ATOM 2161 HW2 HOH A2067 12.498 2.515 38.610 1.00 0.00 H +ATOM 2162 OW HOH A2068 8.044 5.129 42.644 1.00 0.00 O +ATOM 2163 HW1 HOH A2068 8.860 5.129 43.221 1.00 0.00 H +ATOM 2164 HW2 HOH A2068 8.044 5.945 42.067 1.00 0.00 H +ATOM 2165 OW HOH A2069 7.140 11.587 35.386 1.00 0.00 O +ATOM 2166 HW1 HOH A2069 7.956 11.587 35.963 1.00 0.00 H +ATOM 2167 HW2 HOH A2069 7.140 10.771 34.809 1.00 0.00 H +ATOM 2168 OW HOH A2070 7.702 11.589 39.265 1.00 0.00 O +ATOM 2169 HW1 HOH A2070 6.886 11.589 39.842 1.00 0.00 H +ATOM 2170 HW2 HOH A2070 7.702 12.405 38.688 1.00 0.00 H +ATOM 2171 OW HOH A2071 4.865 12.738 32.479 1.00 0.00 O +ATOM 2172 HW1 HOH A2071 4.049 12.738 33.056 1.00 0.00 H +ATOM 2173 HW2 HOH A2071 4.865 11.922 31.902 1.00 0.00 H +ATOM 2174 OW HOH A2072 8.232 12.213 32.068 1.00 0.00 O +ATOM 2175 HW1 HOH A2072 8.232 13.029 31.491 1.00 0.00 H +ATOM 2176 HW2 HOH A2072 8.232 11.397 31.491 1.00 0.00 H +ATOM 2177 OW HOH A2073 -1.190 10.110 24.259 1.00 0.00 O +ATOM 2178 HW1 HOH A2073 -0.374 10.110 24.836 1.00 0.00 H +ATOM 2179 HW2 HOH A2073 -2.006 10.110 24.836 1.00 0.00 H +ATOM 2180 OW HOH A2074 7.515 11.969 28.014 1.00 0.00 O +ATOM 2181 HW1 HOH A2074 8.331 11.969 28.591 1.00 0.00 H +ATOM 2182 HW2 HOH A2074 7.515 12.785 27.437 1.00 0.00 H +ATOM 2183 OW HOH A2075 0.299 10.992 36.376 1.00 0.00 O +ATOM 2184 HW1 HOH A2075 1.115 10.992 36.953 1.00 0.00 H +ATOM 2185 HW2 HOH A2075 0.299 10.176 35.799 1.00 0.00 H +ATOM 2186 OW HOH A2076 1.381 12.615 38.415 1.00 0.00 O +ATOM 2187 HW1 HOH A2076 0.565 12.615 38.992 1.00 0.00 H +ATOM 2188 HW2 HOH A2076 1.381 13.431 37.838 1.00 0.00 H +ATOM 2189 OW HOH A2077 5.619 6.090 43.717 1.00 0.00 O +ATOM 2190 HW1 HOH A2077 4.803 6.090 44.294 1.00 0.00 H +ATOM 2191 HW2 HOH A2077 5.619 5.274 43.140 1.00 0.00 H +ATOM 2192 OW HOH A2078 4.324 9.705 37.830 1.00 0.00 O +ATOM 2193 HW1 HOH A2078 4.324 10.521 37.253 1.00 0.00 H +ATOM 2194 HW2 HOH A2078 4.324 8.889 37.253 1.00 0.00 H +ATOM 2195 OW HOH A2079 1.301 8.437 43.942 1.00 0.00 O +ATOM 2196 HW1 HOH A2079 2.117 8.437 44.519 1.00 0.00 H +ATOM 2197 HW2 HOH A2079 0.485 8.437 44.519 1.00 0.00 H +ATOM 2198 OW HOH A2080 -2.480 -0.948 38.401 1.00 0.00 O +ATOM 2199 HW1 HOH A2080 -1.664 -0.948 38.978 1.00 0.00 H +ATOM 2200 HW2 HOH A2080 -2.480 -0.132 37.824 1.00 0.00 H +ATOM 2201 OW HOH A2081 -0.996 2.440 35.863 1.00 0.00 O +ATOM 2202 HW1 HOH A2081 -0.180 2.440 36.440 1.00 0.00 H +ATOM 2203 HW2 HOH A2081 -0.996 1.624 35.286 1.00 0.00 H +ATOM 2204 OW HOH A2082 5.238 2.062 33.910 1.00 0.00 O +ATOM 2205 HW1 HOH A2082 4.422 2.062 34.487 1.00 0.00 H +ATOM 2206 HW2 HOH A2082 5.238 2.878 33.333 1.00 0.00 H +ATOM 2207 OW HOH A2083 7.355 0.042 36.927 1.00 0.00 O +ATOM 2208 HW1 HOH A2083 6.539 0.042 37.504 1.00 0.00 H +ATOM 2209 HW2 HOH A2083 7.355 -0.774 36.350 1.00 0.00 H +ATOM 2210 OW HOH A2084 6.684 -0.232 33.097 1.00 0.00 O +ATOM 2211 HW1 HOH A2084 6.684 0.584 32.520 1.00 0.00 H +ATOM 2212 HW2 HOH A2084 6.684 -1.048 32.520 1.00 0.00 H +ATOM 2213 OW HOH A2085 3.205 -0.971 28.978 1.00 0.00 O +ATOM 2214 HW1 HOH A2085 4.021 -0.971 29.555 1.00 0.00 H +ATOM 2215 HW2 HOH A2085 2.389 -0.971 29.555 1.00 0.00 H +ATOM 2216 OW HOH A2086 -0.759 1.298 41.718 1.00 0.00 O +ATOM 2217 HW1 HOH A2086 0.057 1.298 42.295 1.00 0.00 H +ATOM 2218 HW2 HOH A2086 -0.759 2.114 41.141 1.00 0.00 H +ATOM 2219 OW HOH A2087 -0.282 0.678 37.908 1.00 0.00 O +ATOM 2220 HW1 HOH A2087 0.534 0.678 38.485 1.00 0.00 H +ATOM 2221 HW2 HOH A2087 -0.282 -0.138 37.331 1.00 0.00 H +ATOM 2222 OW HOH A2088 -1.408 2.156 44.322 1.00 0.00 O +ATOM 2223 HW1 HOH A2088 -2.224 2.156 44.899 1.00 0.00 H +ATOM 2224 HW2 HOH A2088 -1.408 2.972 43.745 1.00 0.00 H +ATOM 2225 OW HOH A2089 -5.999 1.643 38.680 1.00 0.00 O +ATOM 2226 HW1 HOH A2089 -6.815 1.643 39.257 1.00 0.00 H +ATOM 2227 HW2 HOH A2089 -5.999 0.827 38.103 1.00 0.00 H +ATOM 2228 OW HOH A2090 -7.156 3.674 41.997 1.00 0.00 O +ATOM 2229 HW1 HOH A2090 -7.156 4.490 41.420 1.00 0.00 H +ATOM 2230 HW2 HOH A2090 -7.156 2.858 41.420 1.00 0.00 H +ATOM 2231 OW HOH A2091 -3.221 5.012 36.648 1.00 0.00 O +ATOM 2232 HW1 HOH A2091 -2.405 5.012 37.225 1.00 0.00 H +ATOM 2233 HW2 HOH A2091 -4.037 5.012 37.225 1.00 0.00 H +ATOM 2234 OW HOH A2092 -4.075 1.958 42.758 1.00 0.00 O +ATOM 2235 HW1 HOH A2092 -3.259 1.958 43.335 1.00 0.00 H +ATOM 2236 HW2 HOH A2092 -4.075 2.774 42.181 1.00 0.00 H +ATOM 2237 OW HOH A2093 -1.438 8.930 42.568 1.00 0.00 O +ATOM 2238 HW1 HOH A2093 -0.622 8.930 43.145 1.00 0.00 H +ATOM 2239 HW2 HOH A2093 -1.438 8.114 41.991 1.00 0.00 H +ATOM 2240 OW HOH A2094 -10.261 4.673 38.176 1.00 0.00 O +ATOM 2241 HW1 HOH A2094 -11.077 4.673 38.753 1.00 0.00 H +ATOM 2242 HW2 HOH A2094 -10.261 5.489 37.599 1.00 0.00 H +ATOM 2243 OW HOH A2095 -8.664 3.108 39.802 1.00 0.00 O +ATOM 2244 HW1 HOH A2095 -9.480 3.108 40.379 1.00 0.00 H +ATOM 2245 HW2 HOH A2095 -8.664 2.292 39.225 1.00 0.00 H +ATOM 2246 OW HOH A2096 -2.318 10.272 45.396 1.00 0.00 O +ATOM 2247 HW1 HOH A2096 -2.318 11.088 44.819 1.00 0.00 H +ATOM 2248 HW2 HOH A2096 -2.318 9.456 44.819 1.00 0.00 H +ATOM 2249 OW HOH A2097 -7.570 0.682 36.815 1.00 0.00 O +ATOM 2250 HW1 HOH A2097 -6.754 0.682 37.392 1.00 0.00 H +ATOM 2251 HW2 HOH A2097 -8.386 0.682 37.392 1.00 0.00 H +ATOM 2252 OW HOH A2098 -10.721 8.690 28.850 1.00 0.00 O +ATOM 2253 HW1 HOH A2098 -9.905 8.690 29.427 1.00 0.00 H +ATOM 2254 HW2 HOH A2098 -10.721 9.506 28.273 1.00 0.00 H +ATOM 2255 OW HOH A2099 -11.536 2.758 36.418 1.00 0.00 O +ATOM 2256 HW1 HOH A2099 -10.720 2.758 36.995 1.00 0.00 H +ATOM 2257 HW2 HOH A2099 -11.536 1.942 35.841 1.00 0.00 H +ATOM 2258 OW HOH A2100 -15.454 0.971 33.077 1.00 0.00 O +ATOM 2259 HW1 HOH A2100 -16.270 0.971 33.654 1.00 0.00 H +ATOM 2260 HW2 HOH A2100 -15.454 1.787 32.500 1.00 0.00 H +ATOM 2261 OW HOH A2101 -0.869 7.801 20.670 1.00 0.00 O +ATOM 2262 HW1 HOH A2101 -1.685 7.801 21.247 1.00 0.00 H +ATOM 2263 HW2 HOH A2101 -0.869 6.985 20.093 1.00 0.00 H +ATOM 2264 OW HOH A2102 -7.166 3.155 21.415 1.00 0.00 O +ATOM 2265 HW1 HOH A2102 -7.166 3.971 20.838 1.00 0.00 H +ATOM 2266 HW2 HOH A2102 -7.166 2.339 20.838 1.00 0.00 H +ATOM 2267 OW HOH A2103 -8.106 1.684 17.663 1.00 0.00 O +ATOM 2268 HW1 HOH A2103 -7.290 1.684 18.240 1.00 0.00 H +ATOM 2269 HW2 HOH A2103 -8.922 1.684 18.240 1.00 0.00 H +ATOM 2270 OW HOH A2104 -7.589 5.325 20.358 1.00 0.00 O +ATOM 2271 HW1 HOH A2104 -6.773 5.325 20.935 1.00 0.00 H +ATOM 2272 HW2 HOH A2104 -7.589 6.141 19.781 1.00 0.00 H +ATOM 2273 OW HOH A2105 -6.663 0.431 19.609 1.00 0.00 O +ATOM 2274 HW1 HOH A2105 -5.847 0.431 20.186 1.00 0.00 H +ATOM 2275 HW2 HOH A2105 -6.663 -0.385 19.032 1.00 0.00 H +ATOM 2276 OW HOH A2106 -3.340 7.696 19.379 1.00 0.00 O +ATOM 2277 HW1 HOH A2106 -4.156 7.696 19.956 1.00 0.00 H +ATOM 2278 HW2 HOH A2106 -3.340 8.512 18.802 1.00 0.00 H +ATOM 2279 OW HOH A2107 -6.000 2.352 16.019 1.00 0.00 O +ATOM 2280 HW1 HOH A2107 -6.816 2.352 16.596 1.00 0.00 H +ATOM 2281 HW2 HOH A2107 -6.000 1.536 15.442 1.00 0.00 H +ATOM 2282 OW HOH A2108 0.931 2.671 13.339 1.00 0.00 O +ATOM 2283 HW1 HOH A2108 0.931 3.487 12.762 1.00 0.00 H +ATOM 2284 HW2 HOH A2108 0.931 1.855 12.762 1.00 0.00 H +ATOM 2285 OW HOH A2109 -6.431 2.435 13.332 1.00 0.00 O +ATOM 2286 HW1 HOH A2109 -5.615 2.435 13.909 1.00 0.00 H +ATOM 2287 HW2 HOH A2109 -7.247 2.435 13.909 1.00 0.00 H +ATOM 2288 OW HOH A2110 -4.703 0.770 12.039 1.00 0.00 O +ATOM 2289 HW1 HOH A2110 -3.887 0.770 12.616 1.00 0.00 H +ATOM 2290 HW2 HOH A2110 -4.703 1.586 11.462 1.00 0.00 H +ATOM 2291 OW HOH A2111 -5.853 4.779 12.122 1.00 0.00 O +ATOM 2292 HW1 HOH A2111 -5.037 4.779 12.699 1.00 0.00 H +ATOM 2293 HW2 HOH A2111 -5.853 3.963 11.545 1.00 0.00 H +ATOM 2294 OW HOH A2112 -3.712 0.907 16.384 1.00 0.00 O +ATOM 2295 HW1 HOH A2112 -4.528 0.907 16.961 1.00 0.00 H +ATOM 2296 HW2 HOH A2112 -3.712 1.723 15.807 1.00 0.00 H +ATOM 2297 OW HOH A2113 -4.808 7.220 12.470 1.00 0.00 O +ATOM 2298 HW1 HOH A2113 -5.624 7.220 13.047 1.00 0.00 H +ATOM 2299 HW2 HOH A2113 -4.808 6.404 11.893 1.00 0.00 H +ATOM 2300 OW HOH A2114 -11.490 8.373 15.108 1.00 0.00 O +ATOM 2301 HW1 HOH A2114 -11.490 9.189 14.531 1.00 0.00 H +ATOM 2302 HW2 HOH A2114 -11.490 7.557 14.531 1.00 0.00 H +ATOM 2303 OW HOH A2115 -9.336 3.884 18.712 1.00 0.00 O +ATOM 2304 HW1 HOH A2115 -8.520 3.884 19.289 1.00 0.00 H +ATOM 2305 HW2 HOH A2115 -10.152 3.884 19.289 1.00 0.00 H +ATOM 2306 OW HOH A2116 -9.152 6.110 12.504 1.00 0.00 O +ATOM 2307 HW1 HOH A2116 -8.336 6.110 13.081 1.00 0.00 H +ATOM 2308 HW2 HOH A2116 -9.152 6.926 11.927 1.00 0.00 H +ATOM 2309 OW HOH A2117 -13.805 7.206 17.758 1.00 0.00 O +ATOM 2310 HW1 HOH A2117 -12.989 7.206 18.335 1.00 0.00 H +ATOM 2311 HW2 HOH A2117 -13.805 6.390 17.181 1.00 0.00 H +ATOM 2312 OW HOH A2118 -9.773 7.463 26.569 1.00 0.00 O +ATOM 2313 HW1 HOH A2118 -10.589 7.463 27.146 1.00 0.00 H +ATOM 2314 HW2 HOH A2118 -9.773 8.279 25.992 1.00 0.00 H +ATOM 2315 OW HOH A2119 -4.838 6.986 21.552 1.00 0.00 O +ATOM 2316 HW1 HOH A2119 -5.654 6.986 22.129 1.00 0.00 H +ATOM 2317 HW2 HOH A2119 -4.838 6.170 20.975 1.00 0.00 H +ATOM 2318 OW HOH A2120 -14.828 13.106 23.750 1.00 0.00 O +ATOM 2319 HW1 HOH A2120 -14.828 13.922 23.173 1.00 0.00 H +ATOM 2320 HW2 HOH A2120 -14.828 12.290 23.173 1.00 0.00 H +ATOM 2321 OW HOH A2121 -13.032 12.636 28.411 1.00 0.00 O +ATOM 2322 HW1 HOH A2121 -12.216 12.636 28.988 1.00 0.00 H +ATOM 2323 HW2 HOH A2121 -13.848 12.636 28.988 1.00 0.00 H +ATOM 2324 OW HOH A2122 -14.936 9.140 21.426 1.00 0.00 O +ATOM 2325 HW1 HOH A2122 -14.120 9.140 22.003 1.00 0.00 H +ATOM 2326 HW2 HOH A2122 -14.936 9.956 20.849 1.00 0.00 H +ATOM 2327 OW HOH A2123 -13.703 14.798 29.981 1.00 0.00 O +ATOM 2328 HW1 HOH A2123 -12.887 14.798 30.558 1.00 0.00 H +ATOM 2329 HW2 HOH A2123 -13.703 13.982 29.404 1.00 0.00 H +ATOM 2330 OW HOH A2124 -14.601 20.466 34.556 1.00 0.00 O +ATOM 2331 HW1 HOH A2124 -15.417 20.466 35.133 1.00 0.00 H +ATOM 2332 HW2 HOH A2124 -14.601 21.282 33.979 1.00 0.00 H +ATOM 2333 OW HOH A2125 -14.209 17.528 36.788 1.00 0.00 O +ATOM 2334 HW1 HOH A2125 -15.025 17.528 37.365 1.00 0.00 H +ATOM 2335 HW2 HOH A2125 -14.209 16.712 36.211 1.00 0.00 H +ATOM 2336 OW HOH A2126 -8.434 24.036 38.434 1.00 0.00 O +ATOM 2337 HW1 HOH A2126 -8.434 24.852 37.857 1.00 0.00 H +ATOM 2338 HW2 HOH A2126 -8.434 23.220 37.857 1.00 0.00 H +ATOM 2339 OW HOH A2127 -1.883 19.254 37.379 1.00 0.00 O +ATOM 2340 HW1 HOH A2127 -1.067 19.254 37.956 1.00 0.00 H +ATOM 2341 HW2 HOH A2127 -2.699 19.254 37.956 1.00 0.00 H +ATOM 2342 OW HOH A2128 -8.339 22.784 33.257 1.00 0.00 O +ATOM 2343 HW1 HOH A2128 -7.523 22.784 33.834 1.00 0.00 H +ATOM 2344 HW2 HOH A2128 -8.339 23.600 32.680 1.00 0.00 H +ATOM 2345 OW HOH A2129 -1.903 21.771 35.918 1.00 0.00 O +ATOM 2346 HW1 HOH A2129 -1.087 21.771 36.495 1.00 0.00 H +ATOM 2347 HW2 HOH A2129 -1.903 20.955 35.341 1.00 0.00 H +ATOM 2348 OW HOH A2130 -6.935 16.291 38.729 1.00 0.00 O +ATOM 2349 HW1 HOH A2130 -7.751 16.291 39.306 1.00 0.00 H +ATOM 2350 HW2 HOH A2130 -6.935 17.107 38.152 1.00 0.00 H +ATOM 2351 OW HOH A2131 1.742 26.909 32.566 1.00 0.00 O +ATOM 2352 HW1 HOH A2131 0.926 26.909 33.143 1.00 0.00 H +ATOM 2353 HW2 HOH A2131 1.742 26.093 31.989 1.00 0.00 H +ATOM 2354 OW HOH A2132 1.860 16.519 34.551 1.00 0.00 O +ATOM 2355 HW1 HOH A2132 1.860 17.335 33.974 1.00 0.00 H +ATOM 2356 HW2 HOH A2132 1.860 15.703 33.974 1.00 0.00 H +ATOM 2357 OW HOH A2133 10.088 25.304 32.035 1.00 0.00 O +ATOM 2358 HW1 HOH A2133 10.904 25.304 32.612 1.00 0.00 H +ATOM 2359 HW2 HOH A2133 9.272 25.304 32.612 1.00 0.00 H +ATOM 2360 OW HOH A2134 9.073 28.320 24.285 1.00 0.00 O +ATOM 2361 HW1 HOH A2134 9.889 28.320 24.862 1.00 0.00 H +ATOM 2362 HW2 HOH A2134 9.073 29.136 23.708 1.00 0.00 H +ATOM 2363 OW HOH A2135 11.152 26.516 20.712 1.00 0.00 O +ATOM 2364 HW1 HOH A2135 11.968 26.516 21.289 1.00 0.00 H +ATOM 2365 HW2 HOH A2135 11.152 25.700 20.135 1.00 0.00 H +ATOM 2366 OW HOH A2136 6.422 25.978 19.015 1.00 0.00 O +ATOM 2367 HW1 HOH A2136 5.606 25.978 19.592 1.00 0.00 H +ATOM 2368 HW2 HOH A2136 6.422 26.794 18.438 1.00 0.00 H +ATOM 2369 OW HOH A2137 8.818 27.567 21.666 1.00 0.00 O +ATOM 2370 HW1 HOH A2137 8.002 27.567 22.243 1.00 0.00 H +ATOM 2371 HW2 HOH A2137 8.818 26.751 21.089 1.00 0.00 H +ATOM 2372 OW HOH A2138 6.690 28.061 25.669 1.00 0.00 O +ATOM 2373 HW1 HOH A2138 6.690 28.877 25.092 1.00 0.00 H +ATOM 2374 HW2 HOH A2138 6.690 27.245 25.092 1.00 0.00 H +ATOM 2375 OW HOH A2139 3.511 35.717 24.867 1.00 0.00 O +ATOM 2376 HW1 HOH A2139 4.327 35.717 25.444 1.00 0.00 H +ATOM 2377 HW2 HOH A2139 2.695 35.717 25.444 1.00 0.00 H +ATOM 2378 OW HOH A2140 0.849 34.775 22.330 1.00 0.00 O +ATOM 2379 HW1 HOH A2140 1.665 34.775 22.907 1.00 0.00 H +ATOM 2380 HW2 HOH A2140 0.849 35.591 21.753 1.00 0.00 H +ATOM 2381 OW HOH A2141 4.464 27.644 18.579 1.00 0.00 O +ATOM 2382 HW1 HOH A2141 5.280 27.644 19.156 1.00 0.00 H +ATOM 2383 HW2 HOH A2141 4.464 26.828 18.002 1.00 0.00 H +ATOM 2384 OW HOH A2142 -0.159 31.354 22.805 1.00 0.00 O +ATOM 2385 HW1 HOH A2142 -0.975 31.354 23.382 1.00 0.00 H +ATOM 2386 HW2 HOH A2142 -0.159 32.170 22.228 1.00 0.00 H +ATOM 2387 OW HOH A2143 -1.158 31.943 17.795 1.00 0.00 O +ATOM 2388 HW1 HOH A2143 -1.974 31.943 18.372 1.00 0.00 H +ATOM 2389 HW2 HOH A2143 -1.158 31.127 17.218 1.00 0.00 H +ATOM 2390 OW HOH A2144 4.564 32.830 12.993 1.00 0.00 O +ATOM 2391 HW1 HOH A2144 4.564 33.646 12.416 1.00 0.00 H +ATOM 2392 HW2 HOH A2144 4.564 32.014 12.416 1.00 0.00 H +ATOM 2393 OW HOH A2145 5.117 29.209 16.475 1.00 0.00 O +ATOM 2394 HW1 HOH A2145 5.933 29.209 17.052 1.00 0.00 H +ATOM 2395 HW2 HOH A2145 4.301 29.209 17.052 1.00 0.00 H +ATOM 2396 OW HOH A2146 3.729 27.466 10.168 1.00 0.00 O +ATOM 2397 HW1 HOH A2146 4.545 27.466 10.745 1.00 0.00 H +ATOM 2398 HW2 HOH A2146 3.729 28.282 9.591 1.00 0.00 H +ATOM 2399 OW HOH A2147 -5.694 26.919 9.453 1.00 0.00 O +ATOM 2400 HW1 HOH A2147 -4.878 26.919 10.030 1.00 0.00 H +ATOM 2401 HW2 HOH A2147 -5.694 26.103 8.876 1.00 0.00 H +ATOM 2402 OW HOH A2148 -0.333 34.323 13.519 1.00 0.00 O +ATOM 2403 HW1 HOH A2148 -1.149 34.323 14.096 1.00 0.00 H +ATOM 2404 HW2 HOH A2148 -0.333 35.139 12.942 1.00 0.00 H +ATOM 2405 OW HOH A2149 4.253 31.405 8.626 1.00 0.00 O +ATOM 2406 HW1 HOH A2149 3.437 31.405 9.203 1.00 0.00 H +ATOM 2407 HW2 HOH A2149 4.253 30.589 8.049 1.00 0.00 H +ATOM 2408 OW HOH A2150 -3.977 29.252 8.080 1.00 0.00 O +ATOM 2409 HW1 HOH A2150 -3.977 30.068 7.503 1.00 0.00 H +ATOM 2410 HW2 HOH A2150 -3.977 28.436 7.503 1.00 0.00 H +ATOM 2411 OW HOH A2151 -5.838 16.003 -1.273 1.00 0.00 O +ATOM 2412 HW1 HOH A2151 -5.022 16.003 -0.696 1.00 0.00 H +ATOM 2413 HW2 HOH A2151 -6.654 16.003 -0.696 1.00 0.00 H +ATOM 2414 OW HOH A2152 -5.575 19.163 7.531 1.00 0.00 O +ATOM 2415 HW1 HOH A2152 -4.759 19.163 8.108 1.00 0.00 H +ATOM 2416 HW2 HOH A2152 -5.575 19.979 6.954 1.00 0.00 H +ATOM 2417 OW HOH A2153 -3.257 -3.172 27.907 1.00 0.00 O +ATOM 2418 HW1 HOH A2153 -2.441 -3.172 28.484 1.00 0.00 H +ATOM 2419 HW2 HOH A2153 -3.257 -3.988 27.330 1.00 0.00 H +ATOM 2420 OW HOH A2154 -14.484 6.800 25.449 1.00 0.00 O +ATOM 2421 HW1 HOH A2154 -15.300 6.800 26.026 1.00 0.00 H +ATOM 2422 HW2 HOH A2154 -14.484 7.616 24.872 1.00 0.00 H +ATOM 2423 OW HOH A2155 2.611 13.682 33.671 1.00 0.00 O +ATOM 2424 HW1 HOH A2155 1.795 13.682 34.248 1.00 0.00 H +ATOM 2425 HW2 HOH A2155 2.611 12.866 33.094 1.00 0.00 H +ATOM 2426 OW HOH A2156 4.159 13.845 30.081 1.00 0.00 O +ATOM 2427 HW1 HOH A2156 4.159 14.661 29.504 1.00 0.00 H +ATOM 2428 HW2 HOH A2156 4.159 13.029 29.504 1.00 0.00 H +ATOM 2429 OW HOH A2157 4.031 16.292 31.128 1.00 0.00 O +ATOM 2430 HW1 HOH A2157 4.847 16.292 31.705 1.00 0.00 H +ATOM 2431 HW2 HOH A2157 3.215 16.292 31.705 1.00 0.00 H +ATOM 2432 OW HOH A2158 6.462 21.758 10.203 1.00 0.00 O +ATOM 2433 HW1 HOH A2158 7.278 21.758 10.780 1.00 0.00 H +ATOM 2434 HW2 HOH A2158 6.462 22.574 9.626 1.00 0.00 H +ATOM 2435 OW HOH A2159 6.481 28.521 14.273 1.00 0.00 O +ATOM 2436 HW1 HOH A2159 7.297 28.521 14.850 1.00 0.00 H +ATOM 2437 HW2 HOH A2159 6.481 27.705 13.696 1.00 0.00 H +ATOM 2438 OW HOH A2160 -4.546 31.025 17.496 1.00 0.00 O +ATOM 2439 HW1 HOH A2160 -5.362 31.025 18.073 1.00 0.00 H +ATOM 2440 HW2 HOH A2160 -4.546 31.841 16.919 1.00 0.00 H +ATOM 2441 OW HOH A2161 -8.307 26.838 15.350 1.00 0.00 O +ATOM 2442 HW1 HOH A2161 -9.123 26.838 15.927 1.00 0.00 H +ATOM 2443 HW2 HOH A2161 -8.307 26.022 14.773 1.00 0.00 H +ATOM 2444 OW HOH A2162 10.386 11.795 39.094 1.00 0.00 O +ATOM 2445 HW1 HOH A2162 10.386 12.611 38.517 1.00 0.00 H +ATOM 2446 HW2 HOH A2162 10.386 10.979 38.517 1.00 0.00 H +ATOM 2447 OW HOH A2163 -10.094 11.583 13.234 1.00 0.00 O +ATOM 2448 HW1 HOH A2163 -9.278 11.583 13.811 1.00 0.00 H +ATOM 2449 HW2 HOH A2163 -10.910 11.583 13.811 1.00 0.00 H +ATOM 2450 OW HOH A2164 -6.383 9.187 11.607 1.00 0.00 O +ATOM 2451 HW1 HOH A2164 -5.567 9.187 12.184 1.00 0.00 H +ATOM 2452 HW2 HOH A2164 -6.383 10.003 11.030 1.00 0.00 H +ATOM 2453 OW HOH A2165 0.705 13.236 34.757 1.00 0.00 O +ATOM 2454 HW1 HOH A2165 1.521 13.236 35.334 1.00 0.00 H +ATOM 2455 HW2 HOH A2165 0.705 12.420 34.180 1.00 0.00 H +ATOM 2456 OW HOH A2166 4.114 17.892 9.633 1.00 0.00 O +ATOM 2457 HW1 HOH A2166 3.298 17.892 10.210 1.00 0.00 H +ATOM 2458 HW2 HOH A2166 4.114 18.708 9.056 1.00 0.00 H +ATOM 2459 OW HOH A2167 1.838 13.205 40.670 1.00 0.00 O +ATOM 2460 HW1 HOH A2167 1.022 13.205 41.247 1.00 0.00 H +ATOM 2461 HW2 HOH A2167 1.838 12.389 40.093 1.00 0.00 H +ATOM 2462 OW HOH A2168 2.552 15.816 44.086 1.00 0.00 O +ATOM 2463 HW1 HOH A2168 2.552 16.632 43.509 1.00 0.00 H +ATOM 2464 HW2 HOH A2168 2.552 15.000 43.509 1.00 0.00 H +ATOM 2465 OW HOH A2169 -17.312 19.546 27.170 1.00 0.00 O +ATOM 2466 HW1 HOH A2169 -16.496 19.546 27.747 1.00 0.00 H +ATOM 2467 HW2 HOH A2169 -18.128 19.546 27.747 1.00 0.00 H +ATOM 2468 OW HOH A2170 -16.114 17.138 24.002 1.00 0.00 O +ATOM 2469 HW1 HOH A2170 -15.298 17.138 24.579 1.00 0.00 H +ATOM 2470 HW2 HOH A2170 -16.114 17.954 23.425 1.00 0.00 H +TER +ENDMDL diff --git a/test/sascalculator/data/debye_test_files/c60.pdb b/test/sascalculator/data/debye_test_files/c60.pdb new file mode 100644 index 0000000000..b411f2b431 --- /dev/null +++ b/test/sascalculator/data/debye_test_files/c60.pdb @@ -0,0 +1,68 @@ +HEADER WRS C60 +COMPND C60 +ATOM 1 C ??? 1 -0.733 -1.008 3.326 +ATOM 2 C ??? 1 0.733 -1.008 3.326 +ATOM 3 C ??? 1 1.185 0.385 3.326 +ATOM 4 C ??? 1 0.000 1.246 3.326 +ATOM 5 C ??? 1 -1.185 0.385 3.326 +ATOM 6 C ??? 1 -1.421 -1.956 2.602 +ATOM 7 C ??? 1 1.421 -1.956 2.602 +ATOM 8 C ??? 1 2.299 0.747 2.602 +ATOM 9 C ??? 1 0.000 2.417 2.602 +ATOM 10 C ??? 1 -2.299 0.747 2.602 +ATOM 11 C ??? 1 -0.688 -2.964 1.832 +ATOM 12 C ??? 1 0.688 -2.964 1.832 +ATOM 13 C ??? 1 2.606 -1.570 1.832 +ATOM 14 C ??? 1 3.032 -0.261 1.832 +ATOM 15 C ??? 1 2.299 1.993 1.832 +ATOM 16 C ??? 1 1.185 2.802 1.832 +ATOM 17 C ??? 1 -1.185 2.802 1.832 +ATOM 18 C ??? 1 -2.299 1.993 1.832 +ATOM 19 C ??? 1 -3.032 -0.261 1.832 +ATOM 20 C ??? 1 -2.606 -1.570 1.832 +ATOM 21 C ??? 1 -2.606 -2.341 0.585 +ATOM 22 C ??? 1 -1.421 -3.202 0.585 +ATOM 23 C ??? 1 1.421 -3.202 0.585 +ATOM 24 C ??? 1 2.606 -2.341 0.585 +ATOM 25 C ??? 1 3.484 0.362 0.585 +ATOM 26 C ??? 1 3.032 1.755 0.585 +ATOM 27 C ??? 1 0.733 3.426 0.585 +ATOM 28 C ??? 1 -0.733 3.426 0.585 +ATOM 29 C ??? 1 -3.032 1.755 0.585 +ATOM 30 C ??? 1 -3.484 0.362 0.585 +ATOM 31 C ??? 1 -0.733 -3.426 -0.585 +ATOM 32 C ??? 1 0.733 -3.426 -0.585 +ATOM 33 C ??? 1 3.032 -1.755 -0.585 +ATOM 34 C ??? 1 3.484 -0.362 -0.585 +ATOM 35 C ??? 1 2.606 2.341 -0.585 +ATOM 36 C ??? 1 1.421 3.202 -0.585 +ATOM 37 C ??? 1 -1.421 3.202 -0.585 +ATOM 38 C ??? 1 -2.606 2.341 -0.585 +ATOM 39 C ??? 1 -3.484 -0.362 -0.585 +ATOM 40 C ??? 1 -3.032 -1.755 -0.585 +ATOM 41 C ??? 1 -2.299 -1.993 -1.832 +ATOM 42 C ??? 1 -1.185 -2.802 -1.832 +ATOM 43 C ??? 1 1.185 -2.802 -1.832 +ATOM 44 C ??? 1 2.299 -1.993 -1.832 +ATOM 45 C ??? 1 3.032 0.261 -1.832 +ATOM 46 C ??? 1 2.606 1.570 -1.832 +ATOM 47 C ??? 1 0.688 2.964 -1.832 +ATOM 48 C ??? 1 -0.688 2.964 -1.832 +ATOM 49 C ??? 1 -2.606 1.570 -1.832 +ATOM 50 C ??? 1 -3.032 0.261 -1.832 +ATOM 51 C ??? 1 -2.299 -0.747 -2.602 +ATOM 52 C ??? 1 0.000 -2.417 -2.602 +ATOM 53 C ??? 1 2.299 -0.747 -2.602 +ATOM 54 C ??? 1 1.421 1.956 -2.602 +ATOM 55 C ??? 1 -1.421 1.956 -2.602 +ATOM 56 C ??? 1 -1.185 -0.385 -3.326 +ATOM 57 C ??? 1 0.000 -1.246 -3.326 +ATOM 58 C ??? 1 1.185 -0.385 -3.326 +ATOM 59 C ??? 1 0.733 1.008 -3.326 +ATOM 60 C ??? 1 -0.733 1.008 -3.326 +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 1 +END diff --git a/test/sascalculator/data/debye_test_files/diamond.pdb b/test/sascalculator/data/debye_test_files/diamond.pdb new file mode 100644 index 0000000000..1a94bc188f --- /dev/null +++ b/test/sascalculator/data/debye_test_files/diamond.pdb @@ -0,0 +1,623 @@ +HEADER WRS Dia A= 4.242640687 +COMPND ZnS +ATOM 1 C ??? 1 0.000 0.000 0.000 +ATOM 2 C ??? 1 4.243 0.000 0.000 +ATOM 3 C ??? 1 8.485 0.000 0.000 +ATOM 4 C ??? 1 12.728 0.000 0.000 +ATOM 5 C ??? 1 16.971 0.000 0.000 +ATOM 6 C ??? 1 0.000 4.243 0.000 +ATOM 7 C ??? 1 4.243 4.243 0.000 +ATOM 8 C ??? 1 8.485 4.243 0.000 +ATOM 9 C ??? 1 12.728 4.243 0.000 +ATOM 10 C ??? 1 16.971 4.243 0.000 +ATOM 11 C ??? 1 0.000 8.485 0.000 +ATOM 12 C ??? 1 4.243 8.485 0.000 +ATOM 13 C ??? 1 8.485 8.485 0.000 +ATOM 14 C ??? 1 12.728 8.485 0.000 +ATOM 15 C ??? 1 16.971 8.485 0.000 +ATOM 16 C ??? 1 0.000 12.728 0.000 +ATOM 17 C ??? 1 4.243 12.728 0.000 +ATOM 18 C ??? 1 8.485 12.728 0.000 +ATOM 19 C ??? 1 12.728 12.728 0.000 +ATOM 20 C ??? 1 16.971 12.728 0.000 +ATOM 21 C ??? 1 0.000 16.971 0.000 +ATOM 22 C ??? 1 4.243 16.971 0.000 +ATOM 23 C ??? 1 8.485 16.971 0.000 +ATOM 24 C ??? 1 12.728 16.971 0.000 +ATOM 25 C ??? 1 16.971 16.971 0.000 +ATOM 26 C ??? 1 0.000 0.000 4.243 +ATOM 27 C ??? 1 4.243 0.000 4.243 +ATOM 28 C ??? 1 8.485 0.000 4.243 +ATOM 29 C ??? 1 12.728 0.000 4.243 +ATOM 30 C ??? 1 16.971 0.000 4.243 +ATOM 31 C ??? 1 0.000 4.243 4.243 +ATOM 32 C ??? 1 4.243 4.243 4.243 +ATOM 33 C ??? 1 8.485 4.243 4.243 +ATOM 34 C ??? 1 12.728 4.243 4.243 +ATOM 35 C ??? 1 16.971 4.243 4.243 +ATOM 36 C ??? 1 0.000 8.485 4.243 +ATOM 37 C ??? 1 4.243 8.485 4.243 +ATOM 38 C ??? 1 8.485 8.485 4.243 +ATOM 39 C ??? 1 12.728 8.485 4.243 +ATOM 40 C ??? 1 16.971 8.485 4.243 +ATOM 41 C ??? 1 0.000 12.728 4.243 +ATOM 42 C ??? 1 4.243 12.728 4.243 +ATOM 43 C ??? 1 8.485 12.728 4.243 +ATOM 44 C ??? 1 12.728 12.728 4.243 +ATOM 45 C ??? 1 16.971 12.728 4.243 +ATOM 46 C ??? 1 0.000 16.971 4.243 +ATOM 47 C ??? 1 4.243 16.971 4.243 +ATOM 48 C ??? 1 8.485 16.971 4.243 +ATOM 49 C ??? 1 12.728 16.971 4.243 +ATOM 50 C ??? 1 16.971 16.971 4.243 +ATOM 51 C ??? 1 0.000 0.000 8.485 +ATOM 52 C ??? 1 4.243 0.000 8.485 +ATOM 53 C ??? 1 8.485 0.000 8.485 +ATOM 54 C ??? 1 12.728 0.000 8.485 +ATOM 55 C ??? 1 16.971 0.000 8.485 +ATOM 56 C ??? 1 0.000 4.243 8.485 +ATOM 57 C ??? 1 4.243 4.243 8.485 +ATOM 58 C ??? 1 8.485 4.243 8.485 +ATOM 59 C ??? 1 12.728 4.243 8.485 +ATOM 60 C ??? 1 16.971 4.243 8.485 +ATOM 61 C ??? 1 0.000 8.485 8.485 +ATOM 62 C ??? 1 4.243 8.485 8.485 +ATOM 63 C ??? 1 8.485 8.485 8.485 +ATOM 64 C ??? 1 12.728 8.485 8.485 +ATOM 65 C ??? 1 16.971 8.485 8.485 +ATOM 66 C ??? 1 0.000 12.728 8.485 +ATOM 67 C ??? 1 4.243 12.728 8.485 +ATOM 68 C ??? 1 8.485 12.728 8.485 +ATOM 69 C ??? 1 12.728 12.728 8.485 +ATOM 70 C ??? 1 16.971 12.728 8.485 +ATOM 71 C ??? 1 0.000 16.971 8.485 +ATOM 72 C ??? 1 4.243 16.971 8.485 +ATOM 73 C ??? 1 8.485 16.971 8.485 +ATOM 74 C ??? 1 12.728 16.971 8.485 +ATOM 75 C ??? 1 16.971 16.971 8.485 +ATOM 76 C ??? 1 0.000 0.000 12.728 +ATOM 77 C ??? 1 4.243 0.000 12.728 +ATOM 78 C ??? 1 8.485 0.000 12.728 +ATOM 79 C ??? 1 12.728 0.000 12.728 +ATOM 80 C ??? 1 16.971 0.000 12.728 +ATOM 81 C ??? 1 0.000 4.243 12.728 +ATOM 82 C ??? 1 4.243 4.243 12.728 +ATOM 83 C ??? 1 8.485 4.243 12.728 +ATOM 84 C ??? 1 12.728 4.243 12.728 +ATOM 85 C ??? 1 16.971 4.243 12.728 +ATOM 86 C ??? 1 0.000 8.485 12.728 +ATOM 87 C ??? 1 4.243 8.485 12.728 +ATOM 88 C ??? 1 8.485 8.485 12.728 +ATOM 89 C ??? 1 12.728 8.485 12.728 +ATOM 90 C ??? 1 16.971 8.485 12.728 +ATOM 91 C ??? 1 0.000 12.728 12.728 +ATOM 92 C ??? 1 4.243 12.728 12.728 +ATOM 93 C ??? 1 8.485 12.728 12.728 +ATOM 94 C ??? 1 12.728 12.728 12.728 +ATOM 95 C ??? 1 16.971 12.728 12.728 +ATOM 96 C ??? 1 0.000 16.971 12.728 +ATOM 97 C ??? 1 4.243 16.971 12.728 +ATOM 98 C ??? 1 8.485 16.971 12.728 +ATOM 99 C ??? 1 12.728 16.971 12.728 +ATOM 100 C ??? 1 16.971 16.971 12.728 +ATOM 101 C ??? 1 0.000 0.000 16.971 +ATOM 102 C ??? 1 4.243 0.000 16.971 +ATOM 103 C ??? 1 8.485 0.000 16.971 +ATOM 104 C ??? 1 12.728 0.000 16.971 +ATOM 105 C ??? 1 16.971 0.000 16.971 +ATOM 106 C ??? 1 0.000 4.243 16.971 +ATOM 107 C ??? 1 4.243 4.243 16.971 +ATOM 108 C ??? 1 8.485 4.243 16.971 +ATOM 109 C ??? 1 12.728 4.243 16.971 +ATOM 110 C ??? 1 16.971 4.243 16.971 +ATOM 111 C ??? 1 0.000 8.485 16.971 +ATOM 112 C ??? 1 4.243 8.485 16.971 +ATOM 113 C ??? 1 8.485 8.485 16.971 +ATOM 114 C ??? 1 12.728 8.485 16.971 +ATOM 115 C ??? 1 16.971 8.485 16.971 +ATOM 116 C ??? 1 0.000 12.728 16.971 +ATOM 117 C ??? 1 4.243 12.728 16.971 +ATOM 118 C ??? 1 8.485 12.728 16.971 +ATOM 119 C ??? 1 12.728 12.728 16.971 +ATOM 120 C ??? 1 16.971 12.728 16.971 +ATOM 121 C ??? 1 0.000 16.971 16.971 +ATOM 122 C ??? 1 4.243 16.971 16.971 +ATOM 123 C ??? 1 8.485 16.971 16.971 +ATOM 124 C ??? 1 12.728 16.971 16.971 +ATOM 125 C ??? 1 16.971 16.971 16.971 +ATOM 126 C ??? 1 2.121 2.121 0.000 +ATOM 127 C ??? 1 6.364 2.121 0.000 +ATOM 128 C ??? 1 10.607 2.121 0.000 +ATOM 129 C ??? 1 14.849 2.121 0.000 +ATOM 130 C ??? 1 2.121 6.364 0.000 +ATOM 131 C ??? 1 6.364 6.364 0.000 +ATOM 132 C ??? 1 10.607 6.364 0.000 +ATOM 133 C ??? 1 14.849 6.364 0.000 +ATOM 134 C ??? 1 2.121 10.607 0.000 +ATOM 135 C ??? 1 6.364 10.607 0.000 +ATOM 136 C ??? 1 10.607 10.607 0.000 +ATOM 137 C ??? 1 14.849 10.607 0.000 +ATOM 138 C ??? 1 2.121 14.849 0.000 +ATOM 139 C ??? 1 6.364 14.849 0.000 +ATOM 140 C ??? 1 10.607 14.849 0.000 +ATOM 141 C ??? 1 14.849 14.849 0.000 +ATOM 142 C ??? 1 2.121 2.121 4.243 +ATOM 143 C ??? 1 6.364 2.121 4.243 +ATOM 144 C ??? 1 10.607 2.121 4.243 +ATOM 145 C ??? 1 14.849 2.121 4.243 +ATOM 146 C ??? 1 2.121 6.364 4.243 +ATOM 147 C ??? 1 6.364 6.364 4.243 +ATOM 148 C ??? 1 10.607 6.364 4.243 +ATOM 149 C ??? 1 14.849 6.364 4.243 +ATOM 150 C ??? 1 2.121 10.607 4.243 +ATOM 151 C ??? 1 6.364 10.607 4.243 +ATOM 152 C ??? 1 10.607 10.607 4.243 +ATOM 153 C ??? 1 14.849 10.607 4.243 +ATOM 154 C ??? 1 2.121 14.849 4.243 +ATOM 155 C ??? 1 6.364 14.849 4.243 +ATOM 156 C ??? 1 10.607 14.849 4.243 +ATOM 157 C ??? 1 14.849 14.849 4.243 +ATOM 158 C ??? 1 2.121 2.121 8.485 +ATOM 159 C ??? 1 6.364 2.121 8.485 +ATOM 160 C ??? 1 10.607 2.121 8.485 +ATOM 161 C ??? 1 14.849 2.121 8.485 +ATOM 162 C ??? 1 2.121 6.364 8.485 +ATOM 163 C ??? 1 6.364 6.364 8.485 +ATOM 164 C ??? 1 10.607 6.364 8.485 +ATOM 165 C ??? 1 14.849 6.364 8.485 +ATOM 166 C ??? 1 2.121 10.607 8.485 +ATOM 167 C ??? 1 6.364 10.607 8.485 +ATOM 168 C ??? 1 10.607 10.607 8.485 +ATOM 169 C ??? 1 14.849 10.607 8.485 +ATOM 170 C ??? 1 2.121 14.849 8.485 +ATOM 171 C ??? 1 6.364 14.849 8.485 +ATOM 172 C ??? 1 10.607 14.849 8.485 +ATOM 173 C ??? 1 14.849 14.849 8.485 +ATOM 174 C ??? 1 2.121 2.121 12.728 +ATOM 175 C ??? 1 6.364 2.121 12.728 +ATOM 176 C ??? 1 10.607 2.121 12.728 +ATOM 177 C ??? 1 14.849 2.121 12.728 +ATOM 178 C ??? 1 2.121 6.364 12.728 +ATOM 179 C ??? 1 6.364 6.364 12.728 +ATOM 180 C ??? 1 10.607 6.364 12.728 +ATOM 181 C ??? 1 14.849 6.364 12.728 +ATOM 182 C ??? 1 2.121 10.607 12.728 +ATOM 183 C ??? 1 6.364 10.607 12.728 +ATOM 184 C ??? 1 10.607 10.607 12.728 +ATOM 185 C ??? 1 14.849 10.607 12.728 +ATOM 186 C ??? 1 2.121 14.849 12.728 +ATOM 187 C ??? 1 6.364 14.849 12.728 +ATOM 188 C ??? 1 10.607 14.849 12.728 +ATOM 189 C ??? 1 14.849 14.849 12.728 +ATOM 190 C ??? 1 2.121 2.121 16.971 +ATOM 191 C ??? 1 6.364 2.121 16.971 +ATOM 192 C ??? 1 10.607 2.121 16.971 +ATOM 193 C ??? 1 14.849 2.121 16.971 +ATOM 194 C ??? 1 2.121 6.364 16.971 +ATOM 195 C ??? 1 6.364 6.364 16.971 +ATOM 196 C ??? 1 10.607 6.364 16.971 +ATOM 197 C ??? 1 14.849 6.364 16.971 +ATOM 198 C ??? 1 2.121 10.607 16.971 +ATOM 199 C ??? 1 6.364 10.607 16.971 +ATOM 200 C ??? 1 10.607 10.607 16.971 +ATOM 201 C ??? 1 14.849 10.607 16.971 +ATOM 202 C ??? 1 2.121 14.849 16.971 +ATOM 203 C ??? 1 6.364 14.849 16.971 +ATOM 204 C ??? 1 10.607 14.849 16.971 +ATOM 205 C ??? 1 14.849 14.849 16.971 +ATOM 206 C ??? 1 2.121 0.000 2.121 +ATOM 207 C ??? 1 6.364 0.000 2.121 +ATOM 208 C ??? 1 10.607 0.000 2.121 +ATOM 209 C ??? 1 14.849 0.000 2.121 +ATOM 210 C ??? 1 2.121 0.000 6.364 +ATOM 211 C ??? 1 6.364 0.000 6.364 +ATOM 212 C ??? 1 10.607 0.000 6.364 +ATOM 213 C ??? 1 14.849 0.000 6.364 +ATOM 214 C ??? 1 2.121 0.000 10.607 +ATOM 215 C ??? 1 6.364 0.000 10.607 +ATOM 216 C ??? 1 10.607 0.000 10.607 +ATOM 217 C ??? 1 14.849 0.000 10.607 +ATOM 218 C ??? 1 2.121 0.000 14.849 +ATOM 219 C ??? 1 6.364 0.000 14.849 +ATOM 220 C ??? 1 10.607 0.000 14.849 +ATOM 221 C ??? 1 14.849 0.000 14.849 +ATOM 222 C ??? 1 2.121 4.243 2.121 +ATOM 223 C ??? 1 6.364 4.243 2.121 +ATOM 224 C ??? 1 10.607 4.243 2.121 +ATOM 225 C ??? 1 14.849 4.243 2.121 +ATOM 226 C ??? 1 2.121 4.243 6.364 +ATOM 227 C ??? 1 6.364 4.243 6.364 +ATOM 228 C ??? 1 10.607 4.243 6.364 +ATOM 229 C ??? 1 14.849 4.243 6.364 +ATOM 230 C ??? 1 2.121 4.243 10.607 +ATOM 231 C ??? 1 6.364 4.243 10.607 +ATOM 232 C ??? 1 10.607 4.243 10.607 +ATOM 233 C ??? 1 14.849 4.243 10.607 +ATOM 234 C ??? 1 2.121 4.243 14.849 +ATOM 235 C ??? 1 6.364 4.243 14.849 +ATOM 236 C ??? 1 10.607 4.243 14.849 +ATOM 237 C ??? 1 14.849 4.243 14.849 +ATOM 238 C ??? 1 2.121 8.485 2.121 +ATOM 239 C ??? 1 6.364 8.485 2.121 +ATOM 240 C ??? 1 10.607 8.485 2.121 +ATOM 241 C ??? 1 14.849 8.485 2.121 +ATOM 242 C ??? 1 2.121 8.485 6.364 +ATOM 243 C ??? 1 6.364 8.485 6.364 +ATOM 244 C ??? 1 10.607 8.485 6.364 +ATOM 245 C ??? 1 14.849 8.485 6.364 +ATOM 246 C ??? 1 2.121 8.485 10.607 +ATOM 247 C ??? 1 6.364 8.485 10.607 +ATOM 248 C ??? 1 10.607 8.485 10.607 +ATOM 249 C ??? 1 14.849 8.485 10.607 +ATOM 250 C ??? 1 2.121 8.485 14.849 +ATOM 251 C ??? 1 6.364 8.485 14.849 +ATOM 252 C ??? 1 10.607 8.485 14.849 +ATOM 253 C ??? 1 14.849 8.485 14.849 +ATOM 254 C ??? 1 2.121 12.728 2.121 +ATOM 255 C ??? 1 6.364 12.728 2.121 +ATOM 256 C ??? 1 10.607 12.728 2.121 +ATOM 257 C ??? 1 14.849 12.728 2.121 +ATOM 258 C ??? 1 2.121 12.728 6.364 +ATOM 259 C ??? 1 6.364 12.728 6.364 +ATOM 260 C ??? 1 10.607 12.728 6.364 +ATOM 261 C ??? 1 14.849 12.728 6.364 +ATOM 262 C ??? 1 2.121 12.728 10.607 +ATOM 263 C ??? 1 6.364 12.728 10.607 +ATOM 264 C ??? 1 10.607 12.728 10.607 +ATOM 265 C ??? 1 14.849 12.728 10.607 +ATOM 266 C ??? 1 2.121 12.728 14.849 +ATOM 267 C ??? 1 6.364 12.728 14.849 +ATOM 268 C ??? 1 10.607 12.728 14.849 +ATOM 269 C ??? 1 14.849 12.728 14.849 +ATOM 270 C ??? 1 2.121 16.971 2.121 +ATOM 271 C ??? 1 6.364 16.971 2.121 +ATOM 272 C ??? 1 10.607 16.971 2.121 +ATOM 273 C ??? 1 14.849 16.971 2.121 +ATOM 274 C ??? 1 2.121 16.971 6.364 +ATOM 275 C ??? 1 6.364 16.971 6.364 +ATOM 276 C ??? 1 10.607 16.971 6.364 +ATOM 277 C ??? 1 14.849 16.971 6.364 +ATOM 278 C ??? 1 2.121 16.971 10.607 +ATOM 279 C ??? 1 6.364 16.971 10.607 +ATOM 280 C ??? 1 10.607 16.971 10.607 +ATOM 281 C ??? 1 14.849 16.971 10.607 +ATOM 282 C ??? 1 2.121 16.971 14.849 +ATOM 283 C ??? 1 6.364 16.971 14.849 +ATOM 284 C ??? 1 10.607 16.971 14.849 +ATOM 285 C ??? 1 14.849 16.971 14.849 +ATOM 286 C ??? 1 0.000 2.121 2.121 +ATOM 287 C ??? 1 0.000 6.364 2.121 +ATOM 288 C ??? 1 0.000 10.607 2.121 +ATOM 289 C ??? 1 0.000 14.849 2.121 +ATOM 290 C ??? 1 0.000 2.121 6.364 +ATOM 291 C ??? 1 0.000 6.364 6.364 +ATOM 292 C ??? 1 0.000 10.607 6.364 +ATOM 293 C ??? 1 0.000 14.849 6.364 +ATOM 294 C ??? 1 0.000 2.121 10.607 +ATOM 295 C ??? 1 0.000 6.364 10.607 +ATOM 296 C ??? 1 0.000 10.607 10.607 +ATOM 297 C ??? 1 0.000 14.849 10.607 +ATOM 298 C ??? 1 0.000 2.121 14.849 +ATOM 299 C ??? 1 0.000 6.364 14.849 +ATOM 300 C ??? 1 0.000 10.607 14.849 +ATOM 301 C ??? 1 0.000 14.849 14.849 +ATOM 302 C ??? 1 4.243 2.121 2.121 +ATOM 303 C ??? 1 4.243 6.364 2.121 +ATOM 304 C ??? 1 4.243 10.607 2.121 +ATOM 305 C ??? 1 4.243 14.849 2.121 +ATOM 306 C ??? 1 4.243 2.121 6.364 +ATOM 307 C ??? 1 4.243 6.364 6.364 +ATOM 308 C ??? 1 4.243 10.607 6.364 +ATOM 309 C ??? 1 4.243 14.849 6.364 +ATOM 310 C ??? 1 4.243 2.121 10.607 +ATOM 311 C ??? 1 4.243 6.364 10.607 +ATOM 312 C ??? 1 4.243 10.607 10.607 +ATOM 313 C ??? 1 4.243 14.849 10.607 +ATOM 314 C ??? 1 4.243 2.121 14.849 +ATOM 315 C ??? 1 4.243 6.364 14.849 +ATOM 316 C ??? 1 4.243 10.607 14.849 +ATOM 317 C ??? 1 4.243 14.849 14.849 +ATOM 318 C ??? 1 8.485 2.121 2.121 +ATOM 319 C ??? 1 8.485 6.364 2.121 +ATOM 320 C ??? 1 8.485 10.607 2.121 +ATOM 321 C ??? 1 8.485 14.849 2.121 +ATOM 322 C ??? 1 8.485 2.121 6.364 +ATOM 323 C ??? 1 8.485 6.364 6.364 +ATOM 324 C ??? 1 8.485 10.607 6.364 +ATOM 325 C ??? 1 8.485 14.849 6.364 +ATOM 326 C ??? 1 8.485 2.121 10.607 +ATOM 327 C ??? 1 8.485 6.364 10.607 +ATOM 328 C ??? 1 8.485 10.607 10.607 +ATOM 329 C ??? 1 8.485 14.849 10.607 +ATOM 330 C ??? 1 8.485 2.121 14.849 +ATOM 331 C ??? 1 8.485 6.364 14.849 +ATOM 332 C ??? 1 8.485 10.607 14.849 +ATOM 333 C ??? 1 8.485 14.849 14.849 +ATOM 334 C ??? 1 12.728 2.121 2.121 +ATOM 335 C ??? 1 12.728 6.364 2.121 +ATOM 336 C ??? 1 12.728 10.607 2.121 +ATOM 337 C ??? 1 12.728 14.849 2.121 +ATOM 338 C ??? 1 12.728 2.121 6.364 +ATOM 339 C ??? 1 12.728 6.364 6.364 +ATOM 340 C ??? 1 12.728 10.607 6.364 +ATOM 341 C ??? 1 12.728 14.849 6.364 +ATOM 342 C ??? 1 12.728 2.121 10.607 +ATOM 343 C ??? 1 12.728 6.364 10.607 +ATOM 344 C ??? 1 12.728 10.607 10.607 +ATOM 345 C ??? 1 12.728 14.849 10.607 +ATOM 346 C ??? 1 12.728 2.121 14.849 +ATOM 347 C ??? 1 12.728 6.364 14.849 +ATOM 348 C ??? 1 12.728 10.607 14.849 +ATOM 349 C ??? 1 12.728 14.849 14.849 +ATOM 350 C ??? 1 16.971 2.121 2.121 +ATOM 351 C ??? 1 16.971 6.364 2.121 +ATOM 352 C ??? 1 16.971 10.607 2.121 +ATOM 353 C ??? 1 16.971 14.849 2.121 +ATOM 354 C ??? 1 16.971 2.121 6.364 +ATOM 355 C ??? 1 16.971 6.364 6.364 +ATOM 356 C ??? 1 16.971 10.607 6.364 +ATOM 357 C ??? 1 16.971 14.849 6.364 +ATOM 358 C ??? 1 16.971 2.121 10.607 +ATOM 359 C ??? 1 16.971 6.364 10.607 +ATOM 360 C ??? 1 16.971 10.607 10.607 +ATOM 361 C ??? 1 16.971 14.849 10.607 +ATOM 362 C ??? 1 16.971 2.121 14.849 +ATOM 363 C ??? 1 16.971 6.364 14.849 +ATOM 364 C ??? 1 16.971 10.607 14.849 +ATOM 365 C ??? 1 16.971 14.849 14.849 +ATOM 366 C ??? 1 1.061 1.061 1.061 +ATOM 367 C ??? 1 5.303 1.061 1.061 +ATOM 368 C ??? 1 9.546 1.061 1.061 +ATOM 369 C ??? 1 13.789 1.061 1.061 +ATOM 370 C ??? 1 1.061 5.303 1.061 +ATOM 371 C ??? 1 5.303 5.303 1.061 +ATOM 372 C ??? 1 9.546 5.303 1.061 +ATOM 373 C ??? 1 13.789 5.303 1.061 +ATOM 374 C ??? 1 1.061 9.546 1.061 +ATOM 375 C ??? 1 5.303 9.546 1.061 +ATOM 376 C ??? 1 9.546 9.546 1.061 +ATOM 377 C ??? 1 13.789 9.546 1.061 +ATOM 378 C ??? 1 1.061 13.789 1.061 +ATOM 379 C ??? 1 5.303 13.789 1.061 +ATOM 380 C ??? 1 9.546 13.789 1.061 +ATOM 381 C ??? 1 13.789 13.789 1.061 +ATOM 382 C ??? 1 1.061 1.061 5.303 +ATOM 383 C ??? 1 5.303 1.061 5.303 +ATOM 384 C ??? 1 9.546 1.061 5.303 +ATOM 385 C ??? 1 13.789 1.061 5.303 +ATOM 386 C ??? 1 1.061 5.303 5.303 +ATOM 387 C ??? 1 5.303 5.303 5.303 +ATOM 388 C ??? 1 9.546 5.303 5.303 +ATOM 389 C ??? 1 13.789 5.303 5.303 +ATOM 390 C ??? 1 1.061 9.546 5.303 +ATOM 391 C ??? 1 5.303 9.546 5.303 +ATOM 392 C ??? 1 9.546 9.546 5.303 +ATOM 393 C ??? 1 13.789 9.546 5.303 +ATOM 394 C ??? 1 1.061 13.789 5.303 +ATOM 395 C ??? 1 5.303 13.789 5.303 +ATOM 396 C ??? 1 9.546 13.789 5.303 +ATOM 397 C ??? 1 13.789 13.789 5.303 +ATOM 398 C ??? 1 1.061 1.061 9.546 +ATOM 399 C ??? 1 5.303 1.061 9.546 +ATOM 400 C ??? 1 9.546 1.061 9.546 +ATOM 401 C ??? 1 13.789 1.061 9.546 +ATOM 402 C ??? 1 1.061 5.303 9.546 +ATOM 403 C ??? 1 5.303 5.303 9.546 +ATOM 404 C ??? 1 9.546 5.303 9.546 +ATOM 405 C ??? 1 13.789 5.303 9.546 +ATOM 406 C ??? 1 1.061 9.546 9.546 +ATOM 407 C ??? 1 5.303 9.546 9.546 +ATOM 408 C ??? 1 9.546 9.546 9.546 +ATOM 409 C ??? 1 13.789 9.546 9.546 +ATOM 410 C ??? 1 1.061 13.789 9.546 +ATOM 411 C ??? 1 5.303 13.789 9.546 +ATOM 412 C ??? 1 9.546 13.789 9.546 +ATOM 413 C ??? 1 13.789 13.789 9.546 +ATOM 414 C ??? 1 1.061 1.061 13.789 +ATOM 415 C ??? 1 5.303 1.061 13.789 +ATOM 416 C ??? 1 9.546 1.061 13.789 +ATOM 417 C ??? 1 13.789 1.061 13.789 +ATOM 418 C ??? 1 1.061 5.303 13.789 +ATOM 419 C ??? 1 5.303 5.303 13.789 +ATOM 420 C ??? 1 9.546 5.303 13.789 +ATOM 421 C ??? 1 13.789 5.303 13.789 +ATOM 422 C ??? 1 1.061 9.546 13.789 +ATOM 423 C ??? 1 5.303 9.546 13.789 +ATOM 424 C ??? 1 9.546 9.546 13.789 +ATOM 425 C ??? 1 13.789 9.546 13.789 +ATOM 426 C ??? 1 1.061 13.789 13.789 +ATOM 427 C ??? 1 5.303 13.789 13.789 +ATOM 428 C ??? 1 9.546 13.789 13.789 +ATOM 429 C ??? 1 13.789 13.789 13.789 +ATOM 430 C ??? 1 3.182 1.061 3.182 +ATOM 431 C ??? 1 7.425 1.061 3.182 +ATOM 432 C ??? 1 11.667 1.061 3.182 +ATOM 433 C ??? 1 15.910 1.061 3.182 +ATOM 434 C ??? 1 3.182 5.303 3.182 +ATOM 435 C ??? 1 7.425 5.303 3.182 +ATOM 436 C ??? 1 11.667 5.303 3.182 +ATOM 437 C ??? 1 15.910 5.303 3.182 +ATOM 438 C ??? 1 3.182 9.546 3.182 +ATOM 439 C ??? 1 7.425 9.546 3.182 +ATOM 440 C ??? 1 11.667 9.546 3.182 +ATOM 441 C ??? 1 15.910 9.546 3.182 +ATOM 442 C ??? 1 3.182 13.789 3.182 +ATOM 443 C ??? 1 7.425 13.789 3.182 +ATOM 444 C ??? 1 11.667 13.789 3.182 +ATOM 445 C ??? 1 15.910 13.789 3.182 +ATOM 446 C ??? 1 3.182 1.061 7.425 +ATOM 447 C ??? 1 7.425 1.061 7.425 +ATOM 448 C ??? 1 11.667 1.061 7.425 +ATOM 449 C ??? 1 15.910 1.061 7.425 +ATOM 450 C ??? 1 3.182 5.303 7.425 +ATOM 451 C ??? 1 7.425 5.303 7.425 +ATOM 452 C ??? 1 11.667 5.303 7.425 +ATOM 453 C ??? 1 15.910 5.303 7.425 +ATOM 454 C ??? 1 3.182 9.546 7.425 +ATOM 455 C ??? 1 7.425 9.546 7.425 +ATOM 456 C ??? 1 11.667 9.546 7.425 +ATOM 457 C ??? 1 15.910 9.546 7.425 +ATOM 458 C ??? 1 3.182 13.789 7.425 +ATOM 459 C ??? 1 7.425 13.789 7.425 +ATOM 460 C ??? 1 11.667 13.789 7.425 +ATOM 461 C ??? 1 15.910 13.789 7.425 +ATOM 462 C ??? 1 3.182 1.061 11.667 +ATOM 463 C ??? 1 7.425 1.061 11.667 +ATOM 464 C ??? 1 11.667 1.061 11.667 +ATOM 465 C ??? 1 15.910 1.061 11.667 +ATOM 466 C ??? 1 3.182 5.303 11.667 +ATOM 467 C ??? 1 7.425 5.303 11.667 +ATOM 468 C ??? 1 11.667 5.303 11.667 +ATOM 469 C ??? 1 15.910 5.303 11.667 +ATOM 470 C ??? 1 3.182 9.546 11.667 +ATOM 471 C ??? 1 7.425 9.546 11.667 +ATOM 472 C ??? 1 11.667 9.546 11.667 +ATOM 473 C ??? 1 15.910 9.546 11.667 +ATOM 474 C ??? 1 3.182 13.789 11.667 +ATOM 475 C ??? 1 7.425 13.789 11.667 +ATOM 476 C ??? 1 11.667 13.789 11.667 +ATOM 477 C ??? 1 15.910 13.789 11.667 +ATOM 478 C ??? 1 3.182 1.061 15.910 +ATOM 479 C ??? 1 7.425 1.061 15.910 +ATOM 480 C ??? 1 11.667 1.061 15.910 +ATOM 481 C ??? 1 15.910 1.061 15.910 +ATOM 482 C ??? 1 3.182 5.303 15.910 +ATOM 483 C ??? 1 7.425 5.303 15.910 +ATOM 484 C ??? 1 11.667 5.303 15.910 +ATOM 485 C ??? 1 15.910 5.303 15.910 +ATOM 486 C ??? 1 3.182 9.546 15.910 +ATOM 487 C ??? 1 7.425 9.546 15.910 +ATOM 488 C ??? 1 11.667 9.546 15.910 +ATOM 489 C ??? 1 15.910 9.546 15.910 +ATOM 490 C ??? 1 3.182 13.789 15.910 +ATOM 491 C ??? 1 7.425 13.789 15.910 +ATOM 492 C ??? 1 11.667 13.789 15.910 +ATOM 493 C ??? 1 15.910 13.789 15.910 +ATOM 494 C ??? 1 1.061 3.182 3.182 +ATOM 495 C ??? 1 5.303 3.182 3.182 +ATOM 496 C ??? 1 9.546 3.182 3.182 +ATOM 497 C ??? 1 13.789 3.182 3.182 +ATOM 498 C ??? 1 1.061 7.425 3.182 +ATOM 499 C ??? 1 5.303 7.425 3.182 +ATOM 500 C ??? 1 9.546 7.425 3.182 +ATOM 501 C ??? 1 13.789 7.425 3.182 +ATOM 502 C ??? 1 1.061 11.667 3.182 +ATOM 503 C ??? 1 5.303 11.667 3.182 +ATOM 504 C ??? 1 9.546 11.667 3.182 +ATOM 505 C ??? 1 13.789 11.667 3.182 +ATOM 506 C ??? 1 1.061 15.910 3.182 +ATOM 507 C ??? 1 5.303 15.910 3.182 +ATOM 508 C ??? 1 9.546 15.910 3.182 +ATOM 509 C ??? 1 13.789 15.910 3.182 +ATOM 510 C ??? 1 1.061 3.182 7.425 +ATOM 511 C ??? 1 5.303 3.182 7.425 +ATOM 512 C ??? 1 9.546 3.182 7.425 +ATOM 513 C ??? 1 13.789 3.182 7.425 +ATOM 514 C ??? 1 1.061 7.425 7.425 +ATOM 515 C ??? 1 5.303 7.425 7.425 +ATOM 516 C ??? 1 9.546 7.425 7.425 +ATOM 517 C ??? 1 13.789 7.425 7.425 +ATOM 518 C ??? 1 1.061 11.667 7.425 +ATOM 519 C ??? 1 5.303 11.667 7.425 +ATOM 520 C ??? 1 9.546 11.667 7.425 +ATOM 521 C ??? 1 13.789 11.667 7.425 +ATOM 522 C ??? 1 1.061 15.910 7.425 +ATOM 523 C ??? 1 5.303 15.910 7.425 +ATOM 524 C ??? 1 9.546 15.910 7.425 +ATOM 525 C ??? 1 13.789 15.910 7.425 +ATOM 526 C ??? 1 1.061 3.182 11.667 +ATOM 527 C ??? 1 5.303 3.182 11.667 +ATOM 528 C ??? 1 9.546 3.182 11.667 +ATOM 529 C ??? 1 13.789 3.182 11.667 +ATOM 530 C ??? 1 1.061 7.425 11.667 +ATOM 531 C ??? 1 5.303 7.425 11.667 +ATOM 532 C ??? 1 9.546 7.425 11.667 +ATOM 533 C ??? 1 13.789 7.425 11.667 +ATOM 534 C ??? 1 1.061 11.667 11.667 +ATOM 535 C ??? 1 5.303 11.667 11.667 +ATOM 536 C ??? 1 9.546 11.667 11.667 +ATOM 537 C ??? 1 13.789 11.667 11.667 +ATOM 538 C ??? 1 1.061 15.910 11.667 +ATOM 539 C ??? 1 5.303 15.910 11.667 +ATOM 540 C ??? 1 9.546 15.910 11.667 +ATOM 541 C ??? 1 13.789 15.910 11.667 +ATOM 542 C ??? 1 1.061 3.182 15.910 +ATOM 543 C ??? 1 5.303 3.182 15.910 +ATOM 544 C ??? 1 9.546 3.182 15.910 +ATOM 545 C ??? 1 13.789 3.182 15.910 +ATOM 546 C ??? 1 1.061 7.425 15.910 +ATOM 547 C ??? 1 5.303 7.425 15.910 +ATOM 548 C ??? 1 9.546 7.425 15.910 +ATOM 549 C ??? 1 13.789 7.425 15.910 +ATOM 550 C ??? 1 1.061 11.667 15.910 +ATOM 551 C ??? 1 5.303 11.667 15.910 +ATOM 552 C ??? 1 9.546 11.667 15.910 +ATOM 553 C ??? 1 13.789 11.667 15.910 +ATOM 554 C ??? 1 1.061 15.910 15.910 +ATOM 555 C ??? 1 5.303 15.910 15.910 +ATOM 556 C ??? 1 9.546 15.910 15.910 +ATOM 557 C ??? 1 13.789 15.910 15.910 +ATOM 558 C ??? 1 3.182 3.182 1.061 +ATOM 559 C ??? 1 7.425 3.182 1.061 +ATOM 560 C ??? 1 11.667 3.182 1.061 +ATOM 561 C ??? 1 15.910 3.182 1.061 +ATOM 562 C ??? 1 3.182 7.425 1.061 +ATOM 563 C ??? 1 7.425 7.425 1.061 +ATOM 564 C ??? 1 11.667 7.425 1.061 +ATOM 565 C ??? 1 15.910 7.425 1.061 +ATOM 566 C ??? 1 3.182 11.667 1.061 +ATOM 567 C ??? 1 7.425 11.667 1.061 +ATOM 568 C ??? 1 11.667 11.667 1.061 +ATOM 569 C ??? 1 15.910 11.667 1.061 +ATOM 570 C ??? 1 3.182 15.910 1.061 +ATOM 571 C ??? 1 7.425 15.910 1.061 +ATOM 572 C ??? 1 11.667 15.910 1.061 +ATOM 573 C ??? 1 15.910 15.910 1.061 +ATOM 574 C ??? 1 3.182 3.182 5.303 +ATOM 575 C ??? 1 7.425 3.182 5.303 +ATOM 576 C ??? 1 11.667 3.182 5.303 +ATOM 577 C ??? 1 15.910 3.182 5.303 +ATOM 578 C ??? 1 3.182 7.425 5.303 +ATOM 579 C ??? 1 7.425 7.425 5.303 +ATOM 580 C ??? 1 11.667 7.425 5.303 +ATOM 581 C ??? 1 15.910 7.425 5.303 +ATOM 582 C ??? 1 3.182 11.667 5.303 +ATOM 583 C ??? 1 7.425 11.667 5.303 +ATOM 584 C ??? 1 11.667 11.667 5.303 +ATOM 585 C ??? 1 15.910 11.667 5.303 +ATOM 586 C ??? 1 3.182 15.910 5.303 +ATOM 587 C ??? 1 7.425 15.910 5.303 +ATOM 588 C ??? 1 11.667 15.910 5.303 +ATOM 589 C ??? 1 15.910 15.910 5.303 +ATOM 590 C ??? 1 3.182 3.182 9.546 +ATOM 591 C ??? 1 7.425 3.182 9.546 +ATOM 592 C ??? 1 11.667 3.182 9.546 +ATOM 593 C ??? 1 15.910 3.182 9.546 +ATOM 594 C ??? 1 3.182 7.425 9.546 +ATOM 595 C ??? 1 7.425 7.425 9.546 +ATOM 596 C ??? 1 11.667 7.425 9.546 +ATOM 597 C ??? 1 15.910 7.425 9.546 +ATOM 598 C ??? 1 3.182 11.667 9.546 +ATOM 599 C ??? 1 7.425 11.667 9.546 +ATOM 600 C ??? 1 11.667 11.667 9.546 +ATOM 601 C ??? 1 15.910 11.667 9.546 +ATOM 602 C ??? 1 3.182 15.910 9.546 +ATOM 603 C ??? 1 7.425 15.910 9.546 +ATOM 604 C ??? 1 11.667 15.910 9.546 +ATOM 605 C ??? 1 15.910 15.910 9.546 +ATOM 606 C ??? 1 3.182 3.182 13.789 +ATOM 607 C ??? 1 7.425 3.182 13.789 +ATOM 608 C ??? 1 11.667 3.182 13.789 +ATOM 609 C ??? 1 15.910 3.182 13.789 +ATOM 610 C ??? 1 3.182 7.425 13.789 +ATOM 611 C ??? 1 7.425 7.425 13.789 +ATOM 612 C ??? 1 11.667 7.425 13.789 +ATOM 613 C ??? 1 15.910 7.425 13.789 +ATOM 614 C ??? 1 3.182 11.667 13.789 +ATOM 615 C ??? 1 7.425 11.667 13.789 +ATOM 616 C ??? 1 11.667 11.667 13.789 +ATOM 617 C ??? 1 15.910 11.667 13.789 +ATOM 618 C ??? 1 3.182 15.910 13.789 +ATOM 619 C ??? 1 7.425 15.910 13.789 +ATOM 620 C ??? 1 11.667 15.910 13.789 +ATOM 621 C ??? 1 15.910 15.910 13.789 diff --git a/test/sascalculator/data/debye_test_files/dna.pdb b/test/sascalculator/data/debye_test_files/dna.pdb new file mode 100644 index 0000000000..83c286642c --- /dev/null +++ b/test/sascalculator/data/debye_test_files/dna.pdb @@ -0,0 +1,975 @@ +HEADER Aqua:Gervay:chem242:dna.mmc +COMPND No name +ATOM 1 O ??? 1 4.674 19.391 -10.106 +ATOM 2 C ??? 1 4.459 17.981 -9.876 +ATOM 3 C ??? 1 5.288 17.571 -8.673 +ATOM 4 O ??? 1 4.895 17.956 -7.317 +ATOM 5 C ??? 1 5.700 16.166 -8.515 +ATOM 6 O ??? 1 6.993 16.174 -7.868 +ATOM 7 C ??? 1 4.606 15.591 -7.605 +ATOM 8 C ??? 1 4.489 16.741 -6.607 +ATOM 9 N ??? 1 3.143 16.925 -5.903 +ATOM 10 C ??? 1 3.127 17.319 -4.578 +ATOM 11 O ??? 1 4.173 17.497 -3.993 +ATOM 12 N ??? 1 1.955 17.554 -3.958 +ATOM 13 C ??? 1 0.773 17.466 -4.621 +ATOM 14 N ??? 1 -0.393 17.691 -3.955 +ATOM 15 C ??? 1 0.722 17.134 -5.985 +ATOM 16 C ??? 1 1.945 16.843 -6.625 +ATOM 17 P ??? 1 7.833 14.873 -7.879 +ATOM 18 O ??? 1 6.913 13.703 -8.299 +ATOM 19 O ??? 1 9.116 15.075 -8.639 +ATOM 20 O ??? 1 8.137 14.505 -6.390 +ATOM 21 C ??? 1 9.093 15.196 -5.586 +ATOM 22 C ??? 1 8.913 14.574 -4.231 +ATOM 23 O ??? 1 7.518 14.735 -3.865 +ATOM 24 C ??? 1 9.081 13.086 -4.262 +ATOM 25 O ??? 1 10.078 12.703 -3.397 +ATOM 26 C ??? 1 7.686 12.473 -4.029 +ATOM 27 C ??? 1 7.063 13.543 -3.201 +ATOM 28 N ??? 1 5.563 13.566 -3.134 +ATOM 29 C ??? 1 4.657 13.394 -4.141 +ATOM 30 N ??? 1 3.380 13.664 -3.752 +ATOM 31 C ??? 1 3.485 14.024 -2.465 +ATOM 32 C ??? 1 2.474 14.525 -1.574 +ATOM 33 O ??? 1 1.309 14.806 -1.867 +ATOM 34 N ??? 1 2.958 14.808 -0.289 +ATOM 35 C ??? 1 4.279 14.700 0.121 +ATOM 36 N ??? 1 4.596 14.961 1.424 +ATOM 37 N ??? 1 5.242 14.292 -0.749 +ATOM 38 C ??? 1 4.801 13.971 -2.035 +ATOM 39 P ??? 1 10.462 11.185 -3.172 +ATOM 40 O ??? 1 9.914 10.272 -4.247 +ATOM 41 O ??? 1 11.949 11.216 -2.975 +ATOM 42 O ??? 1 9.792 10.862 -1.765 +ATOM 43 C ??? 1 10.265 11.478 -0.528 +ATOM 44 C ??? 1 9.204 11.248 0.526 +ATOM 45 O ??? 1 7.918 11.627 0.016 +ATOM 46 C ??? 1 9.052 9.838 1.036 +ATOM 47 O ??? 1 9.614 9.642 2.306 +ATOM 48 C ??? 1 7.597 9.524 0.982 +ATOM 49 C ??? 1 6.965 10.887 0.744 +ATOM 50 N ??? 1 5.832 10.810 -0.183 +ATOM 51 C ??? 1 4.534 11.009 0.257 +ATOM 52 O ??? 1 4.306 11.269 1.440 +ATOM 53 N ??? 1 3.534 10.905 -0.642 +ATOM 54 C ??? 1 3.770 10.552 -1.926 +ATOM 55 N ??? 1 2.773 10.591 -2.855 +ATOM 56 C ??? 1 5.043 10.250 -2.374 +ATOM 57 C ??? 1 6.091 10.396 -1.479 +ATOM 58 P ??? 1 9.660 8.226 2.989 +ATOM 59 O ??? 1 9.518 7.127 1.928 +ATOM 60 O ??? 1 10.794 8.089 3.999 +ATOM 61 O ??? 1 8.355 8.291 3.834 +ATOM 62 C ??? 1 8.139 9.269 4.865 +ATOM 63 C ??? 1 6.937 8.745 5.644 +ATOM 64 O ??? 1 5.814 8.819 4.753 +ATOM 65 C ??? 1 6.948 7.295 6.225 +ATOM 66 O ??? 1 6.417 7.199 7.512 +ATOM 67 C ??? 1 6.148 6.464 5.250 +ATOM 68 C ??? 1 5.222 7.503 4.599 +ATOM 69 N ??? 1 4.918 7.267 3.140 +ATOM 70 C ??? 1 5.599 6.623 2.107 +ATOM 71 N ??? 1 4.919 6.594 0.951 +ATOM 72 C ??? 1 3.772 7.259 1.254 +ATOM 73 C ??? 1 2.598 7.558 0.439 +ATOM 74 O ??? 1 2.404 7.232 -0.737 +ATOM 75 N ??? 1 1.575 8.214 1.141 +ATOM 76 C ??? 1 1.613 8.566 2.471 +ATOM 77 N ??? 1 0.502 9.125 3.046 +ATOM 78 N ??? 1 2.702 8.309 3.210 +ATOM 79 C ??? 1 3.753 7.669 2.570 +ATOM 80 P ??? 1 6.301 5.803 8.277 +ATOM 81 O ??? 1 6.480 4.589 7.476 +ATOM 82 O ??? 1 7.156 5.937 9.499 +ATOM 83 O ??? 1 4.740 5.694 8.620 +ATOM 84 C ??? 1 3.911 6.858 8.929 +ATOM 85 C ??? 1 2.515 6.690 8.311 +ATOM 86 O ??? 1 2.653 6.561 6.911 +ATOM 87 C ??? 1 1.684 5.487 8.712 +ATOM 88 O ??? 1 0.539 5.815 9.516 +ATOM 89 C ??? 1 1.353 4.792 7.399 +ATOM 90 C ??? 1 1.556 5.869 6.393 +ATOM 91 N ??? 1 1.967 5.365 5.052 +ATOM 92 C ??? 1 3.193 4.822 4.658 +ATOM 93 N ??? 1 3.258 4.448 3.362 +ATOM 94 C ??? 1 2.043 4.779 2.883 +ATOM 95 C ??? 1 1.417 4.673 1.562 +ATOM 96 N ??? 1 2.034 4.100 0.514 +ATOM 97 N ??? 1 0.156 5.177 1.374 +ATOM 98 C ??? 1 -0.498 5.699 2.441 +ATOM 99 N ??? 1 -0.077 5.807 3.720 +ATOM 100 C ??? 1 1.230 5.336 3.901 +ATOM 101 P ??? 1 -0.488 4.701 10.028 +ATOM 102 O ??? 1 0.013 3.297 10.287 +ATOM 103 O ??? 1 -1.183 5.233 11.229 +ATOM 104 O ??? 1 -1.483 4.559 8.784 +ATOM 105 C ??? 1 -2.385 5.609 8.332 +ATOM 106 C ??? 1 -3.291 4.910 7.309 +ATOM 107 O ??? 1 -2.610 4.636 6.060 +ATOM 108 C ??? 1 -3.923 3.568 7.700 +ATOM 109 O ??? 1 -5.162 3.352 7.126 +ATOM 110 C ??? 1 -2.961 2.582 7.123 +ATOM 111 C ??? 1 -2.754 3.200 5.763 +ATOM 112 N ??? 1 -1.583 2.605 5.066 +ATOM 113 C ??? 1 -0.368 2.242 5.588 +ATOM 114 N ??? 1 0.486 1.776 4.665 +ATOM 115 C ??? 1 -0.189 1.878 3.525 +ATOM 116 C ??? 1 0.183 1.571 2.180 +ATOM 117 N ??? 1 1.377 0.958 1.920 +ATOM 118 N ??? 1 -0.730 1.786 1.174 +ATOM 119 C ??? 1 -1.964 2.218 1.475 +ATOM 120 N ??? 1 -2.439 2.500 2.716 +ATOM 121 C ??? 1 -1.479 2.331 3.718 +ATOM 122 P ??? 1 -5.924 1.982 7.353 +ATOM 123 O ??? 1 -5.172 0.938 8.012 +ATOM 124 O ??? 1 -7.186 2.593 7.897 +ATOM 125 O ??? 1 -6.252 1.347 5.938 +ATOM 126 C ??? 1 -6.944 2.135 4.921 +ATOM 127 C ??? 1 -6.715 1.372 3.651 +ATOM 128 O ??? 1 -5.286 1.133 3.458 +ATOM 129 C ??? 1 -7.407 0.057 3.644 +ATOM 130 O ??? 1 -8.489 0.026 2.771 +ATOM 131 C ??? 1 -6.310 -0.990 3.438 +ATOM 132 C ??? 1 -5.156 -0.150 2.865 +ATOM 133 N ??? 1 -3.757 -0.647 3.037 +ATOM 134 C ??? 1 -2.979 -0.923 1.905 +ATOM 135 O ??? 1 -3.374 -0.727 0.747 +ATOM 136 N ??? 1 -1.687 -1.340 2.116 +ATOM 137 C ??? 1 -1.144 -1.494 3.381 +ATOM 138 O ??? 1 0.074 -1.754 3.445 +ATOM 139 C ??? 1 -1.948 -1.227 4.501 +ATOM 140 C ??? 1 -1.422 -1.319 5.892 +ATOM 141 C ??? 1 -3.248 -0.795 4.314 +ATOM 142 P ??? 1 -9.378 -1.306 2.603 +ATOM 143 O ??? 1 -9.127 -2.221 3.726 +ATOM 144 O ??? 1 -10.818 -1.001 2.258 +ATOM 145 O ??? 1 -8.753 -2.007 1.349 +ATOM 146 C ??? 1 -8.460 -1.252 0.127 +ATOM 147 C ??? 1 -7.623 -2.192 -0.688 +ATOM 148 O ??? 1 -6.477 -2.562 0.073 +ATOM 149 C ??? 1 -8.255 -3.511 -1.016 +ATOM 150 O ??? 1 -8.724 -3.527 -2.285 +ATOM 151 C ??? 1 -7.224 -4.587 -0.757 +ATOM 152 C ??? 1 -6.004 -3.753 -0.494 +ATOM 153 N ??? 1 -4.890 -4.263 0.346 +ATOM 154 C ??? 1 -3.627 -4.303 -0.238 +ATOM 155 O ??? 1 -3.413 -4.052 -1.439 +ATOM 156 N ??? 1 -2.559 -4.547 0.575 +ATOM 157 C ??? 1 -2.672 -4.694 1.927 +ATOM 158 O ??? 1 -1.603 -4.845 2.510 +ATOM 159 C ??? 1 -3.962 -4.607 2.537 +ATOM 160 C ??? 1 -4.169 -4.666 4.067 +ATOM 161 C ??? 1 -5.072 -4.416 1.690 +ATOM 162 P ??? 1 -9.083 -4.896 -2.982 +ATOM 163 O ??? 1 -9.692 -5.915 -2.114 +ATOM 164 O ??? 1 -9.784 -4.333 -4.195 +ATOM 165 O ??? 1 -7.769 -5.544 -3.501 +ATOM 166 C ??? 1 -6.988 -4.787 -4.548 +ATOM 167 C ??? 1 -5.787 -5.605 -4.680 +ATOM 168 O ??? 1 -5.186 -5.816 -3.381 +ATOM 169 C ??? 1 -6.160 -6.983 -5.172 +ATOM 170 O ??? 1 -5.775 -7.049 -6.554 +ATOM 171 C ??? 1 -5.475 -7.989 -4.170 +ATOM 172 C ??? 1 -4.470 -7.095 -3.471 +ATOM 173 N ??? 1 -4.143 -7.481 -2.064 +ATOM 174 C ??? 1 -2.880 -7.900 -1.674 +ATOM 175 O ??? 1 -1.981 -8.028 -2.497 +ATOM 176 N ??? 1 -2.644 -8.106 -0.357 +ATOM 177 C ??? 1 -3.593 -7.906 0.580 +ATOM 178 N ??? 1 -3.294 -8.029 1.897 +ATOM 179 C ??? 1 -4.887 -7.515 0.234 +ATOM 180 C ??? 1 -5.144 -7.290 -1.118 +ATOM 181 P ??? 1 -6.271 -8.185 -7.504 +ATOM 182 O ??? 1 -7.612 -8.682 -7.077 +ATOM 183 O ??? 1 -6.109 -7.701 -8.887 +ATOM 184 O ??? 1 -5.255 -9.348 -7.127 +ATOM 185 C ??? 1 -3.864 -9.233 -7.443 +ATOM 186 C ??? 1 -3.265 -10.503 -6.982 +ATOM 187 O ??? 1 -3.388 -10.408 -5.569 +ATOM 188 C ??? 1 -3.913 -11.848 -7.400 +ATOM 189 O ??? 1 -2.906 -12.861 -7.541 +ATOM 190 C ??? 1 -4.865 -12.134 -6.218 +ATOM 191 C ??? 1 -3.937 -11.700 -5.115 +ATOM 192 N ??? 1 -4.370 -11.653 -3.684 +ATOM 193 C ??? 1 -5.572 -11.359 -3.092 +ATOM 194 N ??? 1 -5.502 -11.208 -1.750 +ATOM 195 C ??? 1 -4.184 -11.405 -1.464 +ATOM 196 C ??? 1 -3.484 -11.398 -0.187 +ATOM 197 O ??? 1 -3.973 -11.294 0.939 +ATOM 198 N ??? 1 -2.117 -11.651 -0.293 +ATOM 199 C ??? 1 -1.432 -11.934 -1.458 +ATOM 200 N ??? 1 -0.114 -12.247 -1.341 +ATOM 201 N ??? 1 -2.059 -11.968 -2.664 +ATOM 202 C ??? 1 -3.452 -11.687 -2.620 +ATOM 203 P ??? 1 -2.430 -13.413 -8.952 +ATOM 204 O ??? 1 -3.259 -14.642 -9.185 +ATOM 205 O ??? 1 -2.433 -12.356 -10.046 +ATOM 206 O ??? 1 -0.882 -13.756 -8.697 +ATOM 207 C ??? 1 0.079 -12.685 -8.383 +ATOM 208 C ??? 1 1.266 -13.194 -7.564 +ATOM 209 O ??? 1 0.999 -13.349 -6.166 +ATOM 210 C ??? 1 1.851 -14.504 -7.958 +ATOM 211 O ??? 1 3.274 -14.536 -7.758 +ATOM 212 C ??? 1 1.034 -15.479 -7.076 +ATOM 213 C ??? 1 1.061 -14.732 -5.783 +ATOM 214 N ??? 1 0.018 -15.063 -4.744 +ATOM 215 C ??? 1 0.371 -15.193 -3.394 +ATOM 216 O ??? 1 1.555 -15.059 -3.043 +ATOM 217 N ??? 1 -0.605 -15.422 -2.469 +ATOM 218 C ??? 1 -1.903 -15.490 -2.823 +ATOM 219 N ??? 1 -2.850 -15.626 -1.852 +ATOM 220 C ??? 1 -2.311 -15.339 -4.167 +ATOM 221 C ??? 1 -1.315 -15.115 -5.135 +ATOM 222 P ??? 1 4.029 -15.922 -7.818 +ATOM 223 O ??? 1 3.416 -16.861 -8.809 +ATOM 224 O ??? 1 5.487 -15.559 -8.011 +ATOM 225 O ??? 1 3.714 -16.639 -6.402 +ATOM 226 C ??? 1 4.699 -16.656 -5.290 +ATOM 227 C ??? 1 4.464 -17.877 -4.385 +ATOM 228 O ??? 1 3.153 -17.818 -3.885 +ATOM 229 C ??? 1 4.685 -19.342 -4.849 +ATOM 230 O ??? 1 5.420 -20.114 -3.884 +ATOM 231 C ??? 1 3.295 -19.890 -5.050 +ATOM 232 C ??? 1 2.531 -19.057 -4.020 +ATOM 233 N ??? 1 1.056 -18.734 -4.183 +ATOM 234 C ??? 1 0.273 -18.422 -5.264 +ATOM 235 N ??? 1 -1.031 -18.317 -4.953 +ATOM 236 C ??? 1 -1.093 -18.575 -3.620 +ATOM 237 C ??? 1 -2.226 -18.671 -2.719 +ATOM 238 O ??? 1 -3.418 -18.578 -2.959 +ATOM 239 N ??? 1 -1.866 -18.877 -1.414 +ATOM 240 C ??? 1 -0.581 -18.991 -0.915 +ATOM 241 N ??? 1 -0.396 -19.286 0.409 +ATOM 242 N ??? 1 0.472 -18.926 -1.725 +ATOM 243 C ??? 1 0.163 -18.734 -3.100 +ATOM 244 O ??? 1 -6.680 -19.825 7.699 +ATOM 245 C ??? 1 -6.306 -20.194 6.315 +ATOM 246 C ??? 1 -5.053 -19.445 5.920 +ATOM 247 O ??? 1 -4.418 -19.699 4.659 +ATOM 248 C ??? 1 -4.994 -17.972 6.135 +ATOM 249 O ??? 1 -3.710 -17.604 6.687 +ATOM 250 C ??? 1 -5.163 -17.510 4.681 +ATOM 251 C ??? 1 -4.498 -18.548 3.817 +ATOM 252 N ??? 1 -5.087 -18.713 2.382 +ATOM 253 C ??? 1 -4.235 -18.653 1.283 +ATOM 254 O ??? 1 -3.023 -18.634 1.498 +ATOM 255 N ??? 1 -4.753 -18.618 0.009 +ATOM 256 C ??? 1 -6.087 -18.707 -0.208 +ATOM 257 N ??? 1 -6.569 -18.815 -1.491 +ATOM 258 C ??? 1 -6.991 -18.809 0.869 +ATOM 259 C ??? 1 -6.468 -18.783 2.177 +ATOM 260 P ??? 1 -3.519 -16.827 8.069 +ATOM 261 O ??? 1 -4.231 -15.537 8.035 +ATOM 262 O ??? 1 -3.821 -17.708 9.240 +ATOM 263 O ??? 1 -1.956 -16.549 8.073 +ATOM 264 C ??? 1 -0.947 -17.650 8.003 +ATOM 265 C ??? 1 0.325 -17.111 7.352 +ATOM 266 O ??? 1 0.066 -17.132 5.962 +ATOM 267 C ??? 1 0.613 -15.669 7.661 +ATOM 268 O ??? 1 1.856 -15.388 8.203 +ATOM 269 C ??? 1 0.265 -14.853 6.465 +ATOM 270 C ??? 1 0.285 -15.854 5.380 +ATOM 271 N ??? 1 -0.824 -15.536 4.452 +ATOM 272 C ??? 1 -2.113 -15.141 4.752 +ATOM 273 N ??? 1 -2.810 -14.728 3.684 +ATOM 274 C ??? 1 -1.957 -14.896 2.652 +ATOM 275 C ??? 1 -2.142 -14.574 1.260 +ATOM 276 O ??? 1 -3.179 -14.132 0.774 +ATOM 277 N ??? 1 -1.001 -14.804 0.451 +ATOM 278 C ??? 1 0.192 -15.336 0.902 +ATOM 279 N ??? 1 1.184 -15.515 0.002 +ATOM 280 N ??? 1 0.382 -15.672 2.205 +ATOM 281 C ??? 1 -0.729 -15.444 3.059 +ATOM 282 P ??? 1 2.293 -13.866 8.376 +ATOM 283 O ??? 1 1.086 -13.042 8.626 +ATOM 284 O ??? 1 3.396 -13.816 9.377 +ATOM 285 O ??? 1 2.922 -13.420 7.025 +ATOM 286 C ??? 1 4.007 -14.108 6.407 +ATOM 287 C ??? 1 4.054 -13.498 5.013 +ATOM 288 O ??? 1 2.780 -13.607 4.393 +ATOM 289 C ??? 1 4.326 -12.019 4.962 +ATOM 290 O ??? 1 5.715 -11.793 5.178 +ATOM 291 C ??? 1 3.795 -11.615 3.565 +ATOM 292 C ??? 1 2.647 -12.603 3.423 +ATOM 293 N ??? 1 1.244 -12.133 3.536 +ATOM 294 C ??? 1 0.427 -12.102 2.410 +ATOM 295 O ??? 1 0.835 -12.492 1.323 +ATOM 296 N ??? 1 -0.850 -11.713 2.533 +ATOM 297 C ??? 1 -1.391 -11.421 3.723 +ATOM 298 N ??? 1 -2.628 -10.831 3.762 +ATOM 299 C ??? 1 -0.649 -11.574 4.913 +ATOM 300 C ??? 1 0.708 -11.938 4.796 +ATOM 301 P ??? 1 6.336 -10.366 5.128 +ATOM 302 O ??? 1 5.449 -9.428 5.909 +ATOM 303 O ??? 1 7.745 -10.482 5.620 +ATOM 304 O ??? 1 6.290 -10.020 3.569 +ATOM 305 C ??? 1 7.055 -10.811 2.615 +ATOM 306 C ??? 1 6.734 -10.308 1.217 +ATOM 307 O ??? 1 5.297 -10.192 1.100 +ATOM 308 C ??? 1 7.286 -8.975 0.718 +ATOM 309 O ??? 1 7.393 -8.945 -0.714 +ATOM 310 C ??? 1 6.225 -7.973 1.221 +ATOM 311 C ??? 1 4.974 -8.794 0.845 +ATOM 312 N ??? 1 3.773 -8.455 1.602 +ATOM 313 C ??? 1 3.640 -7.981 2.890 +ATOM 314 N ??? 1 2.384 -7.801 3.240 +ATOM 315 C ??? 1 1.667 -8.192 2.129 +ATOM 316 C ??? 1 0.216 -8.383 1.898 +ATOM 317 O ??? 1 -0.692 -8.327 2.724 +ATOM 318 N ??? 1 -0.115 -8.589 0.569 +ATOM 319 C ??? 1 0.807 -8.696 -0.461 +ATOM 320 N ??? 1 0.345 -8.866 -1.749 +ATOM 321 N ??? 1 2.149 -8.691 -0.209 +ATOM 322 C ??? 1 2.524 -8.455 1.086 +ATOM 323 P ??? 1 7.575 -7.564 -1.471 +ATOM 324 O ??? 1 7.955 -6.449 -0.479 +ATOM 325 O ??? 1 8.741 -7.728 -2.458 +ATOM 326 O ??? 1 6.254 -7.373 -2.307 +ATOM 327 C ??? 1 6.024 -8.272 -3.442 +ATOM 328 C ??? 1 5.019 -7.727 -4.455 +ATOM 329 O ??? 1 3.633 -7.467 -4.002 +ATOM 330 C ??? 1 5.448 -6.462 -5.147 +ATOM 331 O ??? 1 5.043 -6.461 -6.529 +ATOM 332 C ??? 1 4.765 -5.380 -4.322 +ATOM 333 C ??? 1 3.522 -6.055 -3.759 +ATOM 334 N ??? 1 3.349 -5.765 -2.284 +ATOM 335 C ??? 1 4.280 -5.485 -1.291 +ATOM 336 N ??? 1 3.718 -5.218 -0.101 +ATOM 337 C ??? 1 2.389 -5.311 -0.337 +ATOM 338 C ??? 1 1.210 -5.068 0.470 +ATOM 339 N ??? 1 1.297 -4.554 1.713 +ATOM 340 N ??? 1 -0.018 -5.382 -0.038 +ATOM 341 C ??? 1 -0.107 -5.816 -1.309 +ATOM 342 N ??? 1 0.900 -5.988 -2.198 +ATOM 343 C ??? 1 2.136 -5.713 -1.640 +ATOM 344 P ??? 1 4.958 -5.104 -7.365 +ATOM 345 O ??? 1 5.978 -4.099 -6.859 +ATOM 346 O ??? 1 5.021 -5.615 -8.756 +ATOM 347 O ??? 1 3.560 -4.533 -7.033 +ATOM 348 C ??? 1 2.362 -5.321 -7.154 +ATOM 349 C ??? 1 1.273 -4.376 -6.720 +ATOM 350 O ??? 1 1.389 -4.141 -5.316 +ATOM 351 C ??? 1 1.322 -2.993 -7.366 +ATOM 352 O ??? 1 0.329 -2.831 -8.391 +ATOM 353 C ??? 1 1.333 -1.991 -6.194 +ATOM 354 C ??? 1 0.897 -2.852 -5.006 +ATOM 355 N ??? 1 1.537 -2.528 -3.709 +ATOM 356 C ??? 1 2.863 -2.388 -3.374 +ATOM 357 N ??? 1 3.059 -2.100 -2.081 +ATOM 358 C ??? 1 1.825 -2.100 -1.562 +ATOM 359 C ??? 1 1.312 -1.785 -0.242 +ATOM 360 N ??? 1 2.105 -1.419 0.792 +ATOM 361 N ??? 1 -0.035 -1.681 -0.088 +ATOM 362 C ??? 1 -0.863 -1.975 -1.112 +ATOM 363 N ??? 1 -0.516 -2.341 -2.360 +ATOM 364 C ??? 1 0.871 -2.352 -2.537 +ATOM 365 P ??? 1 0.096 -1.455 -9.141 +ATOM 366 O ??? 1 1.403 -0.827 -9.454 +ATOM 367 O ??? 1 -0.784 -1.681 -10.328 +ATOM 368 O ??? 1 -0.708 -0.618 -8.042 +ATOM 369 C ??? 1 -2.026 -1.063 -7.621 +ATOM 370 C ??? 1 -2.460 -0.283 -6.398 +ATOM 371 O ??? 1 -1.482 -0.424 -5.323 +ATOM 372 C ??? 1 -2.702 1.209 -6.627 +ATOM 373 O ??? 1 -4.034 1.463 -6.980 +ATOM 374 C ??? 1 -2.262 1.804 -5.316 +ATOM 375 C ??? 1 -1.039 0.909 -5.075 +ATOM 376 N ??? 1 -0.210 0.993 -3.836 +ATOM 377 C ??? 1 -0.736 1.017 -2.546 +ATOM 378 O ??? 1 -1.957 0.851 -2.314 +ATOM 379 N ??? 1 0.164 1.108 -1.498 +ATOM 380 C ??? 1 1.538 1.199 -1.677 +ATOM 381 O ??? 1 2.250 1.226 -0.672 +ATOM 382 C ??? 1 2.054 1.179 -2.992 +ATOM 383 C ??? 1 3.521 1.367 -3.242 +ATOM 384 C ??? 1 1.153 1.065 -4.071 +ATOM 385 P ??? 1 -4.609 2.928 -7.269 +ATOM 386 O ??? 1 -3.623 3.841 -7.848 +ATOM 387 O ??? 1 -5.862 2.588 -8.032 +ATOM 388 O ??? 1 -4.884 3.503 -5.838 +ATOM 389 C ??? 1 -5.822 2.805 -4.954 +ATOM 390 C ??? 1 -5.829 3.570 -3.680 +ATOM 391 O ??? 1 -4.506 3.511 -3.227 +ATOM 392 C ??? 1 -6.172 5.046 -3.735 +ATOM 393 O ??? 1 -7.441 5.291 -3.123 +ATOM 394 C ??? 1 -5.006 5.747 -3.052 +ATOM 395 C ??? 1 -4.274 4.597 -2.370 +ATOM 396 N ??? 1 -2.767 4.703 -2.324 +ATOM 397 C ??? 1 -2.085 4.842 -1.117 +ATOM 398 O ??? 1 -2.678 5.024 -0.043 +ATOM 399 N ??? 1 -0.697 4.808 -1.172 +ATOM 400 C ??? 1 0.014 4.669 -2.366 +ATOM 401 O ??? 1 1.237 4.636 -2.312 +ATOM 402 C ??? 1 -0.682 4.595 -3.576 +ATOM 403 C ??? 1 0.027 4.511 -4.924 +ATOM 404 C ??? 1 -2.079 4.607 -3.526 +ATOM 405 P ??? 1 -8.018 6.766 -2.948 +ATOM 406 O ??? 1 -7.635 7.566 -4.152 +ATOM 407 O ??? 1 -9.476 6.706 -2.680 +ATOM 408 O ??? 1 -7.320 7.281 -1.652 +ATOM 409 C ??? 1 -7.634 6.745 -0.332 +ATOM 410 C ??? 1 -6.740 7.536 0.578 +ATOM 411 O ??? 1 -5.356 7.300 0.129 +ATOM 412 C ??? 1 -6.992 9.072 0.483 +ATOM 413 O ??? 1 -7.500 9.642 1.681 +ATOM 414 C ??? 1 -5.648 9.640 0.010 +ATOM 415 C ??? 1 -4.683 8.515 0.475 +ATOM 416 N ??? 1 -3.379 8.489 -0.149 +ATOM 417 C ??? 1 -2.166 8.504 0.541 +ATOM 418 O ??? 1 -2.158 8.517 1.779 +ATOM 419 N ??? 1 -1.010 8.423 -0.184 +ATOM 420 C ??? 1 -1.042 8.316 -1.562 +ATOM 421 N ??? 1 0.083 8.179 -2.370 +ATOM 422 C ??? 1 -2.249 8.284 -2.244 +ATOM 423 C ??? 1 -3.426 8.372 -1.520 +ATOM 424 P ??? 1 -8.072 11.149 1.769 +ATOM 425 O ??? 1 -8.359 11.946 0.569 +ATOM 426 O ??? 1 -9.253 11.131 2.697 +ATOM 427 O ??? 1 -6.842 11.901 2.427 +ATOM 428 C ??? 1 -6.195 11.442 3.679 +ATOM 429 C ??? 1 -4.912 12.282 3.817 +ATOM 430 O ??? 1 -3.876 11.994 2.873 +ATOM 431 C ??? 1 -5.090 13.728 3.629 +ATOM 432 O ??? 1 -4.492 14.502 4.643 +ATOM 433 C ??? 1 -4.542 14.026 2.249 +ATOM 434 C ??? 1 -3.391 13.126 2.230 +ATOM 435 N ??? 1 -2.856 12.707 0.897 +ATOM 436 C ??? 1 -3.473 12.442 -0.319 +ATOM 437 N ??? 1 -2.637 12.015 -1.293 +ATOM 438 C ??? 1 -1.436 12.007 -0.688 +ATOM 439 C ??? 1 -0.127 11.608 -1.179 +ATOM 440 O ??? 1 0.172 11.212 -2.291 +ATOM 441 N ??? 1 0.874 11.683 -0.204 +ATOM 442 C ??? 1 0.686 12.119 1.100 +ATOM 443 N ??? 1 1.749 12.103 1.939 +ATOM 444 N ??? 1 -0.519 12.555 1.528 +ATOM 445 C ??? 1 -1.544 12.446 0.633 +ATOM 446 P ??? 1 -5.127 15.894 4.858 +ATOM 447 O ??? 1 -5.425 16.629 3.561 +ATOM 448 O ??? 1 -6.250 15.527 5.754 +ATOM 449 O ??? 1 -4.002 16.793 5.584 +ATOM 450 C ??? 1 -3.238 16.255 6.678 +ATOM 451 C ??? 1 -1.830 16.039 6.216 +ATOM 452 O ??? 1 -1.871 15.509 4.883 +ATOM 453 C ??? 1 -0.873 17.253 6.173 +ATOM 454 O ??? 1 -0.153 17.520 7.416 +ATOM 455 C ??? 1 0.090 16.942 5.027 +ATOM 456 C ??? 1 -0.595 15.819 4.260 +ATOM 457 N ??? 1 -0.730 16.057 2.785 +ATOM 458 C ??? 1 0.227 15.578 1.903 +ATOM 459 O ??? 1 1.293 15.046 2.291 +ATOM 460 N ??? 1 -0.055 15.614 0.600 +ATOM 461 C ??? 1 -1.197 16.106 0.107 +ATOM 462 N ??? 1 -1.457 15.971 -1.213 +ATOM 463 C ??? 1 -2.157 16.670 0.937 +ATOM 464 C ??? 1 -1.890 16.634 2.320 +ATOM 465 P ??? 1 0.085 19.035 7.891 +ATOM 466 O ??? 1 -1.103 19.918 7.465 +ATOM 467 O ??? 1 0.455 19.118 9.333 +ATOM 468 O ??? 1 1.304 19.503 6.967 +ATOM 469 C ??? 1 2.588 19.092 7.215 +ATOM 470 C ??? 1 3.346 19.369 5.986 +ATOM 471 O ??? 1 2.968 18.509 4.924 +ATOM 472 C ??? 1 3.325 20.751 5.383 +ATOM 473 O ??? 1 3.907 21.749 6.266 +ATOM 474 C ??? 1 4.203 20.393 4.162 +ATOM 475 C ??? 1 3.516 19.074 3.711 +ATOM 476 N ??? 1 2.407 19.227 2.697 +ATOM 477 C ??? 1 1.165 19.783 2.799 +ATOM 478 N ??? 1 0.472 19.784 1.639 +ATOM 479 C ??? 1 1.290 19.206 0.763 +ATOM 480 C ??? 1 1.097 18.852 -0.624 +ATOM 481 O ??? 1 0.123 18.893 -1.321 +ATOM 482 N ??? 1 2.227 18.334 -1.206 +ATOM 483 C ??? 1 3.438 18.092 -0.570 +ATOM 484 N ??? 1 4.500 17.628 -1.280 +ATOM 485 N ??? 1 3.571 18.322 0.734 +ATOM 486 C ??? 1 2.483 18.897 1.373 +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 4 5 +CONECT 4 3 8 +CONECT 5 3 6 7 +CONECT 6 5 17 +CONECT 7 5 8 +CONECT 8 4 7 9 +CONECT 9 8 10 16 +CONECT 10 9 11 12 +CONECT 11 10 +CONECT 12 10 13 +CONECT 13 12 14 15 +CONECT 14 13 +CONECT 15 13 16 +CONECT 16 9 15 +CONECT 17 6 18 19 20 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 21 +CONECT 21 20 22 +CONECT 22 21 23 24 +CONECT 23 22 27 +CONECT 24 22 25 26 +CONECT 25 24 39 +CONECT 26 24 27 +CONECT 27 23 26 28 +CONECT 28 27 29 38 +CONECT 29 28 30 +CONECT 30 29 31 +CONECT 31 30 32 38 +CONECT 32 31 33 34 +CONECT 33 32 +CONECT 34 32 35 +CONECT 35 34 36 37 +CONECT 36 35 +CONECT 37 35 38 +CONECT 38 28 31 37 +CONECT 39 25 40 41 42 +CONECT 40 39 +CONECT 41 39 +CONECT 42 39 43 +CONECT 43 42 44 +CONECT 44 43 45 46 +CONECT 45 44 49 +CONECT 46 44 47 48 +CONECT 47 46 58 +CONECT 48 46 49 +CONECT 49 45 48 50 +CONECT 50 49 51 57 +CONECT 51 50 52 53 +CONECT 52 51 +CONECT 53 51 54 +CONECT 54 53 55 56 +CONECT 55 54 +CONECT 56 54 57 +CONECT 57 50 56 +CONECT 58 47 59 60 61 +CONECT 59 58 +CONECT 60 58 +CONECT 61 58 62 +CONECT 62 61 63 +CONECT 63 62 64 65 +CONECT 64 63 68 +CONECT 65 63 66 67 +CONECT 66 65 80 +CONECT 67 65 68 +CONECT 68 64 67 69 +CONECT 69 68 70 79 +CONECT 70 69 71 +CONECT 71 70 72 +CONECT 72 71 73 79 +CONECT 73 72 74 75 +CONECT 74 73 +CONECT 75 73 76 +CONECT 76 75 77 78 +CONECT 77 76 +CONECT 78 76 79 +CONECT 79 69 72 78 +CONECT 80 66 81 82 83 +CONECT 81 80 +CONECT 82 80 +CONECT 83 80 84 +CONECT 84 83 85 +CONECT 85 84 86 87 +CONECT 86 85 90 +CONECT 87 85 88 89 +CONECT 88 87 101 +CONECT 89 87 90 +CONECT 90 86 89 91 +CONECT 91 90 92 100 +CONECT 92 91 93 +CONECT 93 92 94 +CONECT 94 93 95 100 +CONECT 95 94 96 97 +CONECT 96 95 +CONECT 97 95 98 +CONECT 98 97 99 +CONECT 99 98 100 +CONECT 100 91 94 99 +CONECT 101 88 102 103 104 +CONECT 102 101 +CONECT 103 101 +CONECT 104 101 105 +CONECT 105 104 106 +CONECT 106 105 107 108 +CONECT 107 106 111 +CONECT 108 106 109 110 +CONECT 109 108 122 +CONECT 110 108 111 +CONECT 111 107 110 112 +CONECT 112 111 113 121 +CONECT 113 112 114 +CONECT 114 113 115 +CONECT 115 114 116 121 +CONECT 116 115 117 118 +CONECT 117 116 +CONECT 118 116 119 +CONECT 119 118 120 +CONECT 120 119 121 +CONECT 121 112 115 120 +CONECT 122 109 123 124 125 +CONECT 123 122 +CONECT 124 122 +CONECT 125 122 126 +CONECT 126 125 127 +CONECT 127 126 128 129 +CONECT 128 127 132 +CONECT 129 127 130 131 +CONECT 130 129 142 +CONECT 131 129 132 +CONECT 132 128 131 133 +CONECT 133 132 134 141 +CONECT 134 133 135 136 +CONECT 135 134 +CONECT 136 134 137 +CONECT 137 136 138 139 +CONECT 138 137 +CONECT 139 137 140 141 +CONECT 140 139 +CONECT 141 133 139 +CONECT 142 130 143 144 145 +CONECT 143 142 +CONECT 144 142 +CONECT 145 142 146 +CONECT 146 145 147 +CONECT 147 146 148 149 +CONECT 148 147 152 +CONECT 149 147 150 151 +CONECT 150 149 162 +CONECT 151 149 152 +CONECT 152 148 151 153 +CONECT 153 152 154 161 +CONECT 154 153 155 156 +CONECT 155 154 +CONECT 156 154 157 +CONECT 157 156 158 159 +CONECT 158 157 +CONECT 159 157 160 161 +CONECT 160 159 +CONECT 161 153 159 +CONECT 162 150 163 164 165 +CONECT 163 162 +CONECT 164 162 +CONECT 165 162 166 +CONECT 166 165 167 +CONECT 167 166 168 169 +CONECT 168 167 172 +CONECT 169 167 170 171 +CONECT 170 169 181 +CONECT 171 169 172 +CONECT 172 168 171 173 +CONECT 173 172 174 180 +CONECT 174 173 175 176 +CONECT 175 174 +CONECT 176 174 177 +CONECT 177 176 178 179 +CONECT 178 177 +CONECT 179 177 180 +CONECT 180 173 179 +CONECT 181 170 182 183 184 +CONECT 182 181 +CONECT 183 181 +CONECT 184 181 185 +CONECT 185 184 186 +CONECT 186 185 187 188 +CONECT 187 186 191 +CONECT 188 186 189 190 +CONECT 189 188 203 +CONECT 190 188 191 +CONECT 191 187 190 192 +CONECT 192 191 193 202 +CONECT 193 192 194 +CONECT 194 193 195 +CONECT 195 194 196 202 +CONECT 196 195 197 198 +CONECT 197 196 +CONECT 198 196 199 +CONECT 199 198 200 201 +CONECT 200 199 +CONECT 201 199 202 +CONECT 202 192 195 201 +CONECT 203 189 204 205 206 +CONECT 204 203 +CONECT 205 203 +CONECT 206 203 207 +CONECT 207 206 208 +CONECT 208 207 209 210 +CONECT 209 208 213 +CONECT 210 208 211 212 +CONECT 211 210 222 +CONECT 212 210 213 +CONECT 213 209 212 214 +CONECT 214 213 215 221 +CONECT 215 214 216 217 +CONECT 216 215 +CONECT 217 215 218 +CONECT 218 217 219 220 +CONECT 219 218 +CONECT 220 218 221 +CONECT 221 214 220 +CONECT 222 211 223 224 225 +CONECT 223 222 +CONECT 224 222 +CONECT 225 222 226 +CONECT 226 225 227 +CONECT 227 226 228 229 +CONECT 228 227 232 +CONECT 229 227 230 231 +CONECT 230 229 +CONECT 231 229 232 +CONECT 232 228 231 233 +CONECT 233 232 234 243 +CONECT 234 233 235 +CONECT 235 234 236 +CONECT 236 235 237 243 +CONECT 237 236 238 239 +CONECT 238 237 +CONECT 239 237 240 +CONECT 240 239 241 242 +CONECT 241 240 +CONECT 242 240 243 +CONECT 243 233 236 242 +CONECT 244 245 +CONECT 245 244 246 +CONECT 246 245 247 248 +CONECT 247 246 251 +CONECT 248 246 249 250 +CONECT 249 248 260 +CONECT 250 248 251 +CONECT 251 247 250 252 +CONECT 252 251 253 259 +CONECT 253 252 254 255 +CONECT 254 253 +CONECT 255 253 256 +CONECT 256 255 257 258 +CONECT 257 256 +CONECT 258 256 259 +CONECT 259 252 258 +CONECT 260 249 261 262 263 +CONECT 261 260 +CONECT 262 260 +CONECT 263 260 264 +CONECT 264 263 265 +CONECT 265 264 266 267 +CONECT 266 265 270 +CONECT 267 265 268 269 +CONECT 268 267 282 +CONECT 269 267 270 +CONECT 270 266 269 271 +CONECT 271 270 272 281 +CONECT 272 271 273 +CONECT 273 272 274 +CONECT 274 273 275 281 +CONECT 275 274 276 277 +CONECT 276 275 +CONECT 277 275 278 +CONECT 278 277 279 280 +CONECT 279 278 +CONECT 280 278 281 +CONECT 281 271 274 280 +CONECT 282 268 283 284 285 +CONECT 283 282 +CONECT 284 282 +CONECT 285 282 286 +CONECT 286 285 287 +CONECT 287 286 288 289 +CONECT 288 287 292 +CONECT 289 287 290 291 +CONECT 290 289 301 +CONECT 291 289 292 +CONECT 292 288 291 293 +CONECT 293 292 294 300 +CONECT 294 293 295 296 +CONECT 295 294 +CONECT 296 294 297 +CONECT 297 296 298 299 +CONECT 298 297 +CONECT 299 297 300 +CONECT 300 293 299 +CONECT 301 290 302 303 304 +CONECT 302 301 +CONECT 303 301 +CONECT 304 301 305 +CONECT 305 304 306 +CONECT 306 305 307 308 +CONECT 307 306 311 +CONECT 308 306 309 310 +CONECT 309 308 323 +CONECT 310 308 311 +CONECT 311 307 310 312 +CONECT 312 311 313 322 +CONECT 313 312 314 +CONECT 314 313 315 +CONECT 315 314 316 322 +CONECT 316 315 317 318 +CONECT 317 316 +CONECT 318 316 319 +CONECT 319 318 320 321 +CONECT 320 319 +CONECT 321 319 322 +CONECT 322 312 315 321 +CONECT 323 309 324 325 326 +CONECT 324 323 +CONECT 325 323 +CONECT 326 323 327 +CONECT 327 326 328 +CONECT 328 327 329 330 +CONECT 329 328 333 +CONECT 330 328 331 332 +CONECT 331 330 344 +CONECT 332 330 333 +CONECT 333 329 332 334 +CONECT 334 333 335 343 +CONECT 335 334 336 +CONECT 336 335 337 +CONECT 337 336 338 343 +CONECT 338 337 339 340 +CONECT 339 338 +CONECT 340 338 341 +CONECT 341 340 342 +CONECT 342 341 343 +CONECT 343 334 337 342 +CONECT 344 331 345 346 347 +CONECT 345 344 +CONECT 346 344 +CONECT 347 344 348 +CONECT 348 347 349 +CONECT 349 348 350 351 +CONECT 350 349 354 +CONECT 351 349 352 353 +CONECT 352 351 365 +CONECT 353 351 354 +CONECT 354 350 353 355 +CONECT 355 354 356 364 +CONECT 356 355 357 +CONECT 357 356 358 +CONECT 358 357 359 364 +CONECT 359 358 360 361 +CONECT 360 359 +CONECT 361 359 362 +CONECT 362 361 363 +CONECT 363 362 364 +CONECT 364 355 358 363 +CONECT 365 352 366 367 368 +CONECT 366 365 +CONECT 367 365 +CONECT 368 365 369 +CONECT 369 368 370 +CONECT 370 369 371 372 +CONECT 371 370 375 +CONECT 372 370 373 374 +CONECT 373 372 385 +CONECT 374 372 375 +CONECT 375 371 374 376 +CONECT 376 375 377 384 +CONECT 377 376 378 379 +CONECT 378 377 +CONECT 379 377 380 +CONECT 380 379 381 382 +CONECT 381 380 +CONECT 382 380 383 384 +CONECT 383 382 +CONECT 384 376 382 +CONECT 385 373 386 387 388 +CONECT 386 385 +CONECT 387 385 +CONECT 388 385 389 +CONECT 389 388 390 +CONECT 390 389 391 392 +CONECT 391 390 395 +CONECT 392 390 393 394 +CONECT 393 392 405 +CONECT 394 392 395 +CONECT 395 391 394 396 +CONECT 396 395 397 404 +CONECT 397 396 398 399 +CONECT 398 397 +CONECT 399 397 400 +CONECT 400 399 401 402 +CONECT 401 400 +CONECT 402 400 403 404 +CONECT 403 402 +CONECT 404 396 402 +CONECT 405 393 406 407 408 +CONECT 406 405 +CONECT 407 405 +CONECT 408 405 409 +CONECT 409 408 410 +CONECT 410 409 411 412 +CONECT 411 410 415 +CONECT 412 410 413 414 +CONECT 413 412 424 +CONECT 414 412 415 +CONECT 415 411 414 416 +CONECT 416 415 417 423 +CONECT 417 416 418 419 +CONECT 418 417 +CONECT 419 417 420 +CONECT 420 419 421 422 +CONECT 421 420 +CONECT 422 420 423 +CONECT 423 416 422 +CONECT 424 413 425 426 427 +CONECT 425 424 +CONECT 426 424 +CONECT 427 424 428 +CONECT 428 427 429 +CONECT 429 428 430 431 +CONECT 430 429 434 +CONECT 431 429 432 433 +CONECT 432 431 446 +CONECT 433 431 434 +CONECT 434 430 433 435 +CONECT 435 434 436 445 +CONECT 436 435 437 +CONECT 437 436 438 +CONECT 438 437 439 445 +CONECT 439 438 440 441 +CONECT 440 439 +CONECT 441 439 442 +CONECT 442 441 443 444 +CONECT 443 442 +CONECT 444 442 445 +CONECT 445 435 438 444 +CONECT 446 432 447 448 449 +CONECT 447 446 +CONECT 448 446 +CONECT 449 446 450 +CONECT 450 449 451 +CONECT 451 450 452 453 +CONECT 452 451 456 +CONECT 453 451 454 455 +CONECT 454 453 465 +CONECT 455 453 456 +CONECT 456 452 455 457 +CONECT 457 456 458 464 +CONECT 458 457 459 460 +CONECT 459 458 +CONECT 460 458 461 +CONECT 461 460 462 463 +CONECT 462 461 +CONECT 463 461 464 +CONECT 464 457 463 +CONECT 465 454 466 467 468 +CONECT 466 465 +CONECT 467 465 +CONECT 468 465 469 +CONECT 469 468 470 +CONECT 470 469 471 472 +CONECT 471 470 475 +CONECT 472 470 473 474 +CONECT 473 472 +CONECT 474 472 475 +CONECT 475 471 474 476 +CONECT 476 475 477 486 +CONECT 477 476 478 +CONECT 478 477 479 +CONECT 479 478 480 486 +CONECT 480 479 481 482 +CONECT 481 480 +CONECT 482 480 483 +CONECT 483 482 484 485 +CONECT 484 483 +CONECT 485 483 486 +CONECT 486 476 479 485 +END diff --git a/test/sascalculator/utest_sas_gen.py b/test/sascalculator/utest_sas_gen.py index 1dd3c1745f..a1ad45fb01 100644 --- a/test/sascalculator/utest_sas_gen.py +++ b/test/sascalculator/utest_sas_gen.py @@ -220,7 +220,59 @@ def test_calculator_1D(self): # only require errors <1% due to larger discretisation for val in np.abs(errs): self.assertLessEqual(val, 1e-2) - + + def test_debye_impl(self): + """ + Test that the Debye algorithm supplied by the external AUSAXS library agrees with the default implementation. + """ + from sas.sascalc.calculator.ausaxs import sasview_sans_debye + from sas.sascalc.calculator.ausaxs import ausaxs_sans_debye + + from sas.sascalc.calculator.ausaxs.architecture import get_os, OS + if get_os() is OS.MAC: + self.assertTrue(True, "AUSAXS library is currently not available for MacOS. Skipping test.") + return + + if not ausaxs_sans_debye.ausaxs_available(): + self.assertTrue(False, "AUSAXS library not found, test cannot be run.") + return + + # get all pdb files in the data folder + import glob + pdb_files = glob.glob(os.path.join(os.path.dirname(__file__), 'data/debye_test_files', '*.pdb')) + + for pdb_file in pdb_files: + # load pdb file + f = self.pdbloader.read(pdb_file) + coords = np.vstack([f.pos_x, f.pos_y, f.pos_z]) + q = np.linspace(0.001, 1, 100) + w = np.random.rand(coords.shape[1]) # random weights + + analytical = sasview_sans_debye.sasview_sans_debye(q, coords, w) + external = ausaxs_sans_debye.evaluate_sans_debye(q, coords, w) + + # compare the two + errs = (external - analytical)/analytical + different_entries = 0 + for val in np.abs(errs): + self.assertLessEqual(val, 0.01, "Ensure that the error is acceptable.") + if val != 0: + different_entries += 1 + self.assertTrue(different_entries > len(q)*0.5, "Check that two different algorithms were actually run.") + + # test a larger q-range + f = self.pdbloader.read(os.path.join(os.path.dirname(__file__), "data/debye_test_files/SASDPP4.pdb")) + coords = np.vstack([f.pos_x, f.pos_y, f.pos_z]) + q = np.linspace(0.1, 10, 100) + w = np.random.rand(coords.shape[1]) # random weights + + analytical = sasview_sans_debye.sasview_sans_debye(q, coords, w) + external = ausaxs_sans_debye.evaluate_sans_debye(q, coords, w) + + errs = (external - analytical)/analytical + for val in np.abs(errs): + self.assertLessEqual(val, 0.01) + def test_calculator_elements(self): """ Test that the calculator correctly calculates scattering for element type data.