From 19fd443501a3c30ba73c9a9991f6b468a500786b Mon Sep 17 00:00:00 2001 From: Olamide Isreal Date: Tue, 17 Mar 2026 16:38:16 +0100 Subject: [PATCH] Configure PRODIGY pipeline for WES execution with S3 and Harbor --- .github/workflows/ci.yml | 49 + .github/workflows/docker-publish.yml | 48 + .github/workflows/publish.yml | 34 + .github/workflows/stale.yml | 27 + .gitignore | 13 + .howfairis.yml | 9 + CITATION.cff | 47 + CODE_OF_CONDUCT.md | 132 + CONTRIBUTING.md | 17 + DEVELOPMENT.md | 36 + Dockerfile | 40 + LICENSE | 190 + MANIFEST.in | 3 + README.md | 341 ++ examples/3BZD.ic_model | 13 + examples/3BZD.pdb | 2754 ++++++++++++ examples/3bzd.cif | 4727 ++++++++++++++++++++ main.nf | 74 + nextflow.config | 71 + params.json | 157 + pyproject.toml | 45 + src/prodigy_prot/__init__.py | 3 + src/prodigy_prot/cli.py | 199 + src/prodigy_prot/data/naccess.config | 256 ++ src/prodigy_prot/modules/__init__.py | 0 src/prodigy_prot/modules/aa_properties.py | 148 + src/prodigy_prot/modules/freesasa_tools.py | 71 + src/prodigy_prot/modules/models.py | 41 + src/prodigy_prot/modules/parsers.py | 187 + src/prodigy_prot/modules/prodigy.py | 301 ++ src/prodigy_prot/modules/utils.py | 25 + tests/__init__.py | 3 + tests/test_data/2oob.cif | 3020 +++++++++++++ tests/test_data/2oob.pdb | 1449 ++++++ tests/test_data/dataset.json | 1460 ++++++ tests/test_parsers.py | 78 + tests/test_prodigy.py | 239 + tests/test_utils.py | 21 + 38 files changed, 16328 insertions(+) create mode 100644 .github/workflows/ci.yml create mode 100644 .github/workflows/docker-publish.yml create mode 100644 .github/workflows/publish.yml create mode 100644 .github/workflows/stale.yml create mode 100644 .gitignore create mode 100644 .howfairis.yml create mode 100644 CITATION.cff create mode 100644 CODE_OF_CONDUCT.md create mode 100644 CONTRIBUTING.md create mode 100644 DEVELOPMENT.md create mode 100644 Dockerfile create mode 100644 LICENSE create mode 100644 MANIFEST.in create mode 100644 README.md create mode 100644 examples/3BZD.ic_model create mode 100644 examples/3BZD.pdb create mode 100644 examples/3bzd.cif create mode 100644 main.nf create mode 100644 nextflow.config create mode 100644 params.json create mode 100644 pyproject.toml create mode 100644 src/prodigy_prot/__init__.py create mode 100644 src/prodigy_prot/cli.py create mode 100644 src/prodigy_prot/data/naccess.config create mode 100644 src/prodigy_prot/modules/__init__.py create mode 100644 src/prodigy_prot/modules/aa_properties.py create mode 100644 src/prodigy_prot/modules/freesasa_tools.py create mode 100644 src/prodigy_prot/modules/models.py create mode 100644 src/prodigy_prot/modules/parsers.py create mode 100644 src/prodigy_prot/modules/prodigy.py create mode 100644 src/prodigy_prot/modules/utils.py create mode 100644 tests/__init__.py create mode 100644 tests/test_data/2oob.cif create mode 100644 tests/test_data/2oob.pdb create mode 100644 tests/test_data/dataset.json create mode 100644 tests/test_parsers.py create mode 100644 tests/test_prodigy.py create mode 100644 tests/test_utils.py diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml new file mode 100644 index 0000000..cffe203 --- /dev/null +++ b/.github/workflows/ci.yml @@ -0,0 +1,49 @@ +name: ci + +on: push + +jobs: + test: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"] + fail-fast: false + + steps: + - uses: actions/checkout@v4 + + - uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - run: pip install '.[dev]' + + - name: check types + run: mypy . + + - name: run unittests + run: >- + pytest + -m "not integration" + --cov + --cov-report xml:coverage.xml + --cov-append + -vv + --hypothesis-show-statistics + + - name: run integration tests + run: >- + pytest + -m integration + --cov + --cov-report xml:coverage.xml + --cov-append + -vv + --hypothesis-show-statistics + + - name: Run codacy-coverage-reporter + uses: codacy/codacy-coverage-reporter-action@v1 + with: + project-token: ${{ secrets.CODACY_PROJECT_TOKEN }} + coverage-reports: coverage.xml diff --git a/.github/workflows/docker-publish.yml b/.github/workflows/docker-publish.yml new file mode 100644 index 0000000..669c621 --- /dev/null +++ b/.github/workflows/docker-publish.yml @@ -0,0 +1,48 @@ +# +name: Create and publish a Docker image + +on: + push: + # run only against tags + tags: + - "*" + +env: + REGISTRY: ghcr.io + IMAGE_NAME: ${{ github.repository }} + +# There is a single job in this workflow. It's configured to run on the latest available version of Ubuntu. +jobs: + build-and-push-image: + runs-on: ubuntu-latest + # Sets the permissions granted to the `GITHUB_TOKEN` for the actions in this job. + permissions: + contents: read + packages: write + + steps: + - name: Checkout repository + uses: actions/checkout@v4 + + # Uses the `docker/login-action` action to log in to the Container registry registry using the account and password that will publish the packages. Once published, the packages are scoped to the account defined here. + - name: Log in to the Container registry + uses: docker/login-action@v3 + with: + registry: ${{ env.REGISTRY }} + username: ${{ github.actor }} + password: ${{ secrets.GITHUB_TOKEN }} + + # This step uses [docker/metadata-action](https://github.com/docker/metadata-action#about) to extract tags and labels that will be applied to the specified image. The `id` "meta" allows the output of this step to be referenced in a subsequent step. The `images` value provides the base name for the tags and labels. + - name: Extract metadata (tags, labels) for Docker + id: meta + uses: docker/metadata-action@v5 + with: + images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }} + + - name: Build and push + uses: docker/build-push-action@v5 + with: + context: . + push: ${{ github.event_name != 'pull_request' }} + tags: ${{ steps.meta.outputs.tags }} + labels: ${{ steps.meta.outputs.labels }} diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml new file mode 100644 index 0000000..3a65f57 --- /dev/null +++ b/.github/workflows/publish.yml @@ -0,0 +1,34 @@ +name: publish to pypi + +on: + release: + types: [published] + +jobs: + pypi_release: + name: builds and publishes to pypi + runs-on: ubuntu-latest + environment: + name: pypi + url: https://pypi.org/p/prodigy-prot + permissions: + id-token: write + + steps: + - uses: actions/checkout@v4 + + - uses: actions/setup-python@v5 + with: + python-version: "3.13" + + - name: install dependencies + run: | + python -m pip install --upgrade pip + python -m pip install --upgrade build + + - name: build + run: | + python -m build + + - name: Publish package distributions to PyPI + uses: pypa/gh-action-pypi-publish@release/v1 diff --git a/.github/workflows/stale.yml b/.github/workflows/stale.yml new file mode 100644 index 0000000..028a6aa --- /dev/null +++ b/.github/workflows/stale.yml @@ -0,0 +1,27 @@ +name: "Close stale issues and PRs" +on: + schedule: + - cron: "30 1 * * *" + workflow_dispatch: + +jobs: + stale: + runs-on: ubuntu-latest + permissions: + contents: write + issues: write + pull-requests: write + actions: write + steps: + - uses: actions/stale@v10 + with: + stale-pr-message: "This PR is stale because it has been open 30 days with no activity. Remove stale label or comment or this will be closed in 5 days." + stale-issue-message: "This issue is stale because it has been open 30 days with no activity. Remove stale label or comment or this will be closed in 5 days." + close-pr-message: 'This PR was closed because it has been stalled for 5 days with no activity.' + close-issue-message: 'This issue was closed because it has been stalled for 5 days with no activity.' + days-before-stale: 30 + days-before-close: 5 + exempt-issue-labels: "bug" + exempt-pr-labels: "bug" + remove-stale-when-updated: true + operations-per-run: 100 diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..8855ad8 --- /dev/null +++ b/.gitignore @@ -0,0 +1,13 @@ +work/ +.nextflow/ +.nextflow.log* +*.log.* +results/ +__pycache__/ +*.pyc +.docker/ +.vscode/ +.idea/ +*.tmp +*.swp +tests/test_data/dataset.tgz diff --git a/.howfairis.yml b/.howfairis.yml new file mode 100644 index 0000000..b8afe3d --- /dev/null +++ b/.howfairis.yml @@ -0,0 +1,9 @@ +## Uncomment a line if you want to skip a given category of checks + +#skip_repository_checks_reason: +#skip_license_checks_reason: +#skip_registry_checks_reason: +#skip_citation_checks_reason: +skip_checklist_checks_reason: "I'm using the Codacy dashboard to guide my development" + +ignore_commented_badges: false diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000..0975778 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,47 @@ +# This CITATION.cff file was generated with cffinit. +# Visit https://bit.ly/cffinit to generate yours today! + +cff-version: 1.2.0 +title: Prodigy +message: >- + If you use this software, please cite it using the + metadata from this file. +type: software +authors: + - given-names: Anna + family-names: Vangone + affiliation: Utrecht University + - given-names: Alexandre + name-particle: MJJ + family-names: Bonvin + affiliation: Utrecht University + - given-names: Joerg + family-names: Schaarschmidt + affiliation: Utrecht University + - given-names: Rodrigo + family-names: Vargas Honorato + affiliation: Utrecht University + - given-names: Brian + family-names: Jimenez + affiliation: Utrecht University + - given-names: Joao + family-names: Rodrigues + affiliation: Utrecht University +identifiers: + - type: doi + value: 10.1093/bioinformatics/btw514 + description: DOI of the web service version + - type: doi + value: 10.7554/eLife.07454 + - type: doi + value: 10.1016/j.jmb.2014.04.017 +repository-code: 'https://github.com/haddocking/prodigy' +url: 'https://wenmr.science.uu.nl/prodigy' +abstract: >- + A tool to predict binding affinity values for + protein-protein complexes from atomic structures. +keywords: + - binding affinity + - computational biology + - protein-protein +license: Apache-2.0 diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md new file mode 100644 index 0000000..4a4030f --- /dev/null +++ b/CODE_OF_CONDUCT.md @@ -0,0 +1,132 @@ +# Contributor Covenant Code of Conduct + +## Our Pledge + +We as members, contributors, and leaders pledge to make participation in our +community a harassment-free experience for everyone, regardless of age, body +size, visible or invisible disability, ethnicity, sex characteristics, gender +identity and expression, level of experience, education, socio-economic status, +nationality, personal appearance, race, caste, color, religion, or sexual +identity and orientation. + +We pledge to act and interact in ways that contribute to an open, welcoming, +diverse, inclusive, and healthy community. + +## Our Standards + +Examples of behavior that contributes to a positive environment for our +community include: + +- Demonstrating empathy and kindness toward other people +- Being respectful of differing opinions, viewpoints, and experiences +- Giving and gracefully accepting constructive feedback +- Accepting responsibility and apologizing to those affected by our mistakes, + and learning from the experience +- Focusing on what is best not just for us as individuals, but for the overall + community + +Examples of unacceptable behavior include: + +- The use of sexualized language or imagery, and sexual attention or advances of + any kind +- Trolling, insulting or derogatory comments, and personal or political attacks +- Public or private harassment +- Publishing others' private information, such as a physical or email address, + without their explicit permission +- Other conduct which could reasonably be considered inappropriate in a + professional setting + +## Enforcement Responsibilities + +Community leaders are responsible for clarifying and enforcing our standards of +acceptable behavior and will take appropriate and fair corrective action in +response to any behavior that they deem inappropriate, threatening, offensive, +or harmful. + +Community leaders have the right and responsibility to remove, edit, or reject +comments, commits, code, wiki edits, issues, and other contributions that are +not aligned to this Code of Conduct, and will communicate reasons for moderation +decisions when appropriate. + +## Scope + +This Code of Conduct applies within all community spaces, and also applies when +an individual is officially representing the community in public spaces. +Examples of representing our community include using an official e-mail address, +posting via an official social media account, or acting as an appointed +representative at an online or offline event. + +## Enforcement + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported to the community leaders responsible for enforcement at +`prodigy.bonvinlab@gmail.com`. +All complaints will be reviewed and investigated promptly and fairly. + +All community leaders are obligated to respect the privacy and security of the +reporter of any incident. + +## Enforcement Guidelines + +Community leaders will follow these Community Impact Guidelines in determining +the consequences for any action they deem in violation of this Code of Conduct: + +### 1. Correction + +**Community Impact**: Use of inappropriate language or other behavior deemed +unprofessional or unwelcome in the community. + +**Consequence**: A private, written warning from community leaders, providing +clarity around the nature of the violation and an explanation of why the +behavior was inappropriate. A public apology may be requested. + +### 2. Warning + +**Community Impact**: A violation through a single incident or series of +actions. + +**Consequence**: A warning with consequences for continued behavior. No +interaction with the people involved, including unsolicited interaction with +those enforcing the Code of Conduct, for a specified period of time. This +includes avoiding interactions in community spaces as well as external channels +like social media. Violating these terms may lead to a temporary or permanent +ban. + +### 3. Temporary Ban + +**Community Impact**: A serious violation of community standards, including +sustained inappropriate behavior. + +**Consequence**: A temporary ban from any sort of interaction or public +communication with the community for a specified period of time. No public or +private interaction with the people involved, including unsolicited interaction +with those enforcing the Code of Conduct, is allowed during this period. +Violating these terms may lead to a permanent ban. + +### 4. Permanent Ban + +**Community Impact**: Demonstrating a pattern of violation of community +standards, including sustained inappropriate behavior, harassment of an +individual, or aggression toward or disparagement of classes of individuals. + +**Consequence**: A permanent ban from any sort of public interaction within the +community. + +## Attribution + +This Code of Conduct is adapted from the [Contributor Covenant][homepage], +version 2.1, available at +[https://www.contributor-covenant.org/version/2/1/code_of_conduct.html][v2.1]. + +Community Impact Guidelines were inspired by +[Mozilla's code of conduct enforcement ladder][Mozilla CoC]. + +For answers to common questions about this code of conduct, see the FAQ at +[https://www.contributor-covenant.org/faq][FAQ]. Translations are available at +[https://www.contributor-covenant.org/translations][translations]. + +[homepage]: https://www.contributor-covenant.org +[v2.1]: https://www.contributor-covenant.org/version/2/1/code_of_conduct.html +[Mozilla CoC]: https://github.com/mozilla/diversity +[FAQ]: https://www.contributor-covenant.org/faq +[translations]: https://www.contributor-covenant.org/translations diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md new file mode 100644 index 0000000..8f49e8b --- /dev/null +++ b/CONTRIBUTING.md @@ -0,0 +1,17 @@ +# Contributing with PRODIGY + +## Reporting issues + +If you find a bug or have a feature request, please report it in the [issue tracker](https://github.com/haddocking/prodigy/issues) + +## Contributing code + +We welcome contributions to PRODIGY. If you would like to contribute, please fork the repository and make a pull request. + +## Development conventions + +Please refer to the [development guidelines](DEVELOPMENT.md) for more details. + +## Contact + +If you have any questions, please contact us at [ask.bioexcel.eu](https://ask.bioexcel.eu) diff --git a/DEVELOPMENT.md b/DEVELOPMENT.md new file mode 100644 index 0000000..855c431 --- /dev/null +++ b/DEVELOPMENT.md @@ -0,0 +1,36 @@ +# PRODIGY Development + +## Installation + +We use `poetry` to manage the dependencies and the virtual environment, so you need to install it first; check the [official documentation](https://python-poetry.org/docs/#installation) for more details. + +Clone the repository and install the dependencies: + +```text +git clone https://github.com/haddocking/prodigy.git && cd prodigy +poetry install +``` + +## Testing + +To run the tests, use the following command: + +```text +python -m unittest +``` + +## Code style + +We use `trunk` as the "all-purpose" linting tool, check its [documentation](https://docs.trunk.io/docs/install). + +To check for code style issues, run: + +```text +trunk check +``` + +To automatically fix the issues, run: + +```text +trunk fmt +``` diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 0000000..b324ad6 --- /dev/null +++ b/Dockerfile @@ -0,0 +1,40 @@ +FROM python:3.12 + +LABEL maintainer="Omic" +LABEL description="PRODIGY - PROtein binDIng enerGY prediction" +LABEL version="2.4.0" + +# Set environment variables +ENV DEBIAN_FRONTEND=noninteractive +ENV PYTHONUNBUFFERED=1 + +# Install system dependencies required for freesasa compilation +RUN apt-get update -y && \ + apt-get install -y --no-install-recommends \ + build-essential \ + gcc \ + g++ \ + make \ + procps \ + && rm -rf /var/lib/apt/lists/* + +# Upgrade pip +RUN pip install --no-cache-dir --upgrade pip + +# Install PRODIGY and its dependencies +# Dependencies: biopython>=1.80, freesasa>=2.2.1, numpy>=2 +RUN pip install --no-cache-dir \ + "biopython>=1.80" \ + "freesasa>=2.2.1" \ + "numpy>=2" + +# Install PRODIGY +RUN pip install --no-cache-dir prodigy-prot==2.4.0 + +# Verify installation +RUN prodigy --help + +# Set working directory +WORKDIR /data + +CMD ["prodigy", "--help"] diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..d2eb305 --- /dev/null +++ b/LICENSE @@ -0,0 +1,190 @@ + Apache License + Version 2.0, January 2004 + http://www.apache.org/licenses/ + + TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION + + 1. 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In no event and under no legal theory, + whether in tort (including negligence), contract, or otherwise, + unless required by applicable law (such as deliberate and grossly + negligent acts) or agreed to in writing, shall any Contributor be + liable to You for damages, including any direct, indirect, special, + incidental, or consequential damages of any character arising as a + result of this License or out of the use or inability to use the + Work (including but not limited to damages for loss of goodwill, + work stoppage, computer failure or malfunction, or any and all + other commercial damages or losses), even if such Contributor + has been advised of the possibility of such damages. + + 9. Accepting Warranty or Additional Liability. While redistributing + the Work or Derivative Works thereof, You may choose to offer, + and charge a fee for, acceptance of support, warranty, indemnity, + or other liability obligations and/or rights consistent with this + License. However, in accepting such obligations, You may act only + on Your own behalf and on Your sole responsibility, not on behalf + of any other Contributor, and only if You agree to indemnify, + defend, and hold each Contributor harmless for any liability + incurred by, or claims asserted against, such Contributor by reason + of your accepting any such warranty or additional liability. + + END OF TERMS AND CONDITIONS + + Copyright 2015 Anna Vangone, Panagiotis Kastritis, Alexandre Bonvin + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 0000000..ec68d49 --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,3 @@ +include README.md +include src/prodigy_prot/data/naccess.config + diff --git a/README.md b/README.md new file mode 100644 index 0000000..0f29d89 --- /dev/null +++ b/README.md @@ -0,0 +1,341 @@ +# PRODIGY Nextflow Pipeline + +A Nextflow pipeline for predicting binding affinity of protein-protein complexes using PRODIGY (PROtein binDIng enerGY prediction). + +## Overview + +PRODIGY is a contact-based method for predicting the binding affinity of protein-protein complexes from their 3D structures. This pipeline containerizes PRODIGY using Docker and orchestrates execution through Nextflow, enabling reproducible, scalable analysis of protein-protein interactions. + +### Key Features + +- **Automated binding affinity prediction** from PDB/mmCIF structures +- **Batch processing** of multiple protein complexes +- **Docker containerization** for reproducibility +- **Configurable parameters** for distance cutoffs, temperature, and chain selection +- **Optional outputs** including contact lists and PyMOL visualization scripts + +## Scientific Background + +PRODIGY predicts binding affinity by analyzing intermolecular contacts (ICs) at protein-protein interfaces. The method: + +1. Identifies residue-residue contacts within a distance threshold (default: 5.5 Å) +2. Classifies contacts by residue type (charged, polar, apolar) +3. Analyzes the non-interacting surface (NIS) composition +4. Predicts binding free energy (ΔG) and dissociation constant (Kd) + +The 5.5 Å distance cutoff was optimized to capture various non-bonded interactions including salt bridges, hydrogen bonds, and hydrophobic contacts. + +## Requirements + +### Software Dependencies + +- [Nextflow](https://www.nextflow.io/) (≥21.04.0) +- [Docker](https://www.docker.com/) (≥20.10) or [Singularity](https://sylabs.io/singularity/) (≥3.0) + +### Hardware Requirements + +- CPU: 1+ cores per process +- Memory: 4 GB minimum recommended +- Storage: ~2 GB for Docker image + +## Installation + +### 1. Clone or Download the Pipeline + +```bash +# Create pipeline directory +mkdir -p /path/to/prodigy_pipeline +cd /path/to/prodigy_pipeline + +# Copy pipeline files (Dockerfile, main.nf, nextflow.config, params.json) +``` + +### 2. Build the Docker Image + +```bash +docker build -t prodigy:latest . +``` + +### 3. Verify Installation + +```bash +# Test Docker image +docker run --rm prodigy:latest prodigy --help + +# Test Nextflow +nextflow run main.nf --help +``` + +## Usage + +### Basic Usage + +```bash +# Run on a single PDB file +nextflow run main.nf --pdb /path/to/complex.pdb --outdir /path/to/output + +# Run on multiple PDB files +nextflow run main.nf --pdb '/path/to/structures/*.pdb' --outdir /path/to/output +``` + +### With Custom Parameters + +```bash +nextflow run main.nf \ + --pdb '/path/to/structures/*.pdb' \ + --outdir /path/to/output \ + --distance_cutoff 5.5 \ + --acc_threshold 0.05 \ + --temperature 37.0 \ + --contact_list true \ + --pymol_selection true +``` + +### Chain Selection for Complex Interfaces + +For antibody-antigen complexes or multi-chain proteins: + +```bash +# Contacts between chains A and B only +nextflow run main.nf --pdb complex.pdb --selection 'A B' + +# Heavy (H) and Light (L) chains as one molecule vs Antigen (A) +nextflow run main.nf --pdb antibody_antigen.pdb --selection 'H,L A' + +# Three-way interface calculation +nextflow run main.nf --pdb complex.pdb --selection 'A B C' +``` + +### Using Singularity + +```bash +nextflow run main.nf -profile singularity --pdb /path/to/complex.pdb +``` + +## Parameters + +### Required Parameters + +| Parameter | Description | Default | +|-----------|-------------|---------| +| `--pdb` | Path to input PDB/mmCIF file(s). Supports glob patterns. | `/mnt/OmicNAS/private/old/olamide/Prodigy/input/*.pdb` | +| `--outdir` | Output directory for results | `/mnt/OmicNAS/private/old/olamide/Prodigy/output` | + +### Analysis Parameters + +| Parameter | Description | Default | Range | +|-----------|-------------|---------|-------| +| `--distance_cutoff` | Distance threshold (Å) for defining intermolecular contacts | `5.5` | 1.0 - 20.0 | +| `--acc_threshold` | Relative accessibility threshold for surface residue identification | `0.05` | 0.0 - 1.0 | +| `--temperature` | Temperature (°C) for Kd calculation | `25.0` | -273.15 - 100.0 | +| `--selection` | Chain selection for interface calculation | `''` (all chains) | See examples | + +### Output Control Parameters + +| Parameter | Description | Default | +|-----------|-------------|---------| +| `--contact_list` | Generate detailed contact list file | `false` | +| `--pymol_selection` | Generate PyMOL visualization script | `false` | +| `--quiet` | Output only affinity values (minimal output) | `false` | + +## Output Files + +### Standard Output + +For each input structure `.pdb`, the pipeline generates: + +| File | Description | +|------|-------------| +| `_prodigy.txt` | Main results file with binding affinity prediction | + +### Optional Output (when enabled) + +| File | Description | Parameter | +|------|-------------|-----------| +| `_contacts.txt` | List of all interface contacts | `--contact_list true` | +| `_interface.pml` | PyMOL script for interface visualization | `--pymol_selection true` | + +### Example Output + +``` +[!] Structure contains gaps: + E ILE16 < Fragment 0 > E ALA183 + E TYR184 < Fragment 1 > E GLY187 + +[+] Executing 1 task(s) in total +########################################## +[+] Processing structure 1ppe_model0 +[+] No. of intermolecular contacts: 86 +[+] No. of charged-charged contacts: 5.0 +[+] No. of charged-polar contacts: 10.0 +[+] No. of charged-apolar contacts: 27.0 +[+] No. of polar-polar contacts: 0.0 +[+] No. of apolar-polar contacts: 20.0 +[+] No. of apolar-apolar contacts: 24.0 +[+] Percentage of apolar NIS residues: 34.10 +[+] Percentage of charged NIS residues: 18.50 +[++] Predicted binding affinity (kcal.mol-1): -14.7 +[++] Predicted dissociation constant (M) at 25.0˚C: 1.6e-11 +``` + +### Output Interpretation + +| Metric | Description | +|--------|-------------| +| **Intermolecular contacts** | Total number of residue-residue contacts at interface | +| **Contact types** | Breakdown by residue character (charged/polar/apolar) | +| **NIS residues** | Composition of non-interacting surface | +| **Binding affinity (ΔG)** | Predicted free energy of binding (kcal/mol). More negative = stronger binding | +| **Dissociation constant (Kd)** | Predicted Kd at specified temperature. Lower = tighter binding | + +### Binding Affinity Scale + +| ΔG (kcal/mol) | Kd (M) | Binding Strength | +|---------------|--------|------------------| +| -6 to -8 | 10⁻⁵ to 10⁻⁶ | Moderate | +| -8 to -10 | 10⁻⁶ to 10⁻⁷ | Strong | +| -10 to -12 | 10⁻⁷ to 10⁻⁹ | Very Strong | +| < -12 | < 10⁻⁹ | Extremely Strong | + +## Test Data + +Download example protein complexes from the RCSB PDB: + +```bash +# Create input directory +mkdir -p /mnt/OmicNAS/private/old/olamide/Prodigy/input + +# Download test structures +wget -O /mnt/OmicNAS/private/old/olamide/Prodigy/input/3bzd.pdb https://files.rcsb.org/download/3BZD.pdb +wget -O /mnt/OmicNAS/private/old/olamide/Prodigy/input/2oob.pdb https://files.rcsb.org/download/2OOB.pdb +wget -O /mnt/OmicNAS/private/old/olamide/Prodigy/input/1ppe.pdb https://files.rcsb.org/download/1PPE.pdb +``` + +### Expected Results + +| Structure | Description | Expected ΔG (kcal/mol) | +|-----------|-------------|------------------------| +| 3BZD | Protein-protein complex | -9.4 | +| 2OOB | Protein-protein complex | -6.2 | +| 1PPE | Trypsin-inhibitor complex | -14.7 | + +## Pipeline Structure + +``` +prodigy_pipeline/ +├── Dockerfile # Docker image definition +├── main.nf # Nextflow pipeline script +├── nextflow.config # Pipeline configuration +├── params.json # Parameter documentation +└── README.md # This file +``` + +## Docker Image Details + +The Docker image is based on Python 3.12 and includes: + +- **prodigy-prot** (v2.4.0) - Main PRODIGY package +- **biopython** (≥1.80) - PDB structure parsing +- **freesasa** (≥2.2.1) - Solvent accessible surface area calculation +- **numpy** (≥2) - Numerical computations + +### Building the Image + +```bash +docker build -t prodigy:latest . +``` + +### Running Standalone + +```bash +# Run PRODIGY directly +docker run --rm -v /path/to/data:/data prodigy:latest prodigy /data/complex.pdb + +# Get help +docker run --rm prodigy:latest prodigy --help +``` + +## Troubleshooting + +### Common Issues + +**1. Docker Hub Rate Limit Error** +``` +ERROR: toomanyrequests: You have reached your pull rate limit +``` +Solution: Log in to Docker Hub with `docker login` or wait and retry. + +**2. Structure Contains Gaps Warning** +``` +[!] Structure contains gaps +``` +This is informational, not an error. PRODIGY handles missing residues automatically. + +**3. No Intermolecular Contacts Found** +- Verify the structure contains multiple chains +- Check chain selection parameters +- Ensure chains are in contact (within distance cutoff) + +**4. Permission Denied Errors** +```bash +# Run with user permissions +docker run --rm -u $(id -u):$(id -g) -v /path/to/data:/data prodigy:latest prodigy /data/complex.pdb +``` + +### Getting Help + +```bash +# PRODIGY help +docker run --rm prodigy:latest prodigy --help + +# Nextflow pipeline help +nextflow run main.nf --help +``` + +## Citation + +If you use this pipeline, please cite the following publications: + +### PRODIGY Method + +1. **Xue LC, Rodrigues JP, Kastritis PL, Bonvin AM, Vangone A.** (2016) + PRODIGY: a web server for predicting the binding affinity of protein-protein complexes. + *Bioinformatics*, 32(23):3676-3678. + [DOI: 10.1093/bioinformatics/btw514](https://doi.org/10.1093/bioinformatics/btw514) + +2. **Vangone A, Bonvin AM.** (2015) + Contacts-based prediction of binding affinity in protein-protein complexes. + *eLife*, 4:e07454. + [DOI: 10.7554/eLife.07454](https://doi.org/10.7554/eLife.07454) + +3. **Kastritis PL, Rodrigues JP, Folkers GE, Boelens R, Bonvin AM.** (2014) + Proteins feel more than they see: Fine-tuning of binding affinity by properties of the non-interacting surface. + *Journal of Molecular Biology*, 426(14):2632-2652. + [DOI: 10.1016/j.jmb.2014.04.017](https://doi.org/10.1016/j.jmb.2014.04.017) + +### Software Dependencies + +- **Nextflow**: Di Tommaso P, et al. (2017) Nextflow enables reproducible computational workflows. *Nature Biotechnology*, 35:316-319. +- **Biopython**: Cock PJ, et al. (2009) Biopython: freely available Python tools for computational molecular biology and bioinformatics. *Bioinformatics*, 25(11):1422-1423. +- **FreeSASA**: Mitternacht S. (2016) FreeSASA: An open source C library for solvent accessible surface area calculations. *F1000Research*, 5:189. + +## License + +This pipeline is distributed under the Apache License 2.0, consistent with the PRODIGY software license. + +## Links + +- **PRODIGY Web Server**: [https://wenmr.science.uu.nl/prodigy/](https://wenmr.science.uu.nl/prodigy/) +- **PRODIGY GitHub**: [https://github.com/haddocking/prodigy](https://github.com/haddocking/prodigy) +- **BonvinLab**: [https://www.bonvinlab.org/](https://www.bonvinlab.org/) +- **Nextflow**: [https://www.nextflow.io/](https://www.nextflow.io/) + +## Support + +For questions about: +- **PRODIGY method**: Contact the BonvinLab team at [ask.bioexcel.eu](https://ask.bioexcel.eu/) +- **This pipeline**: Open an issue in the repository + +--- + +*Pipeline version: 2.4.0 | Last updated: January 2026* diff --git a/examples/3BZD.ic_model b/examples/3BZD.ic_model new file mode 100644 index 0000000..341f1a4 --- /dev/null +++ b/examples/3BZD.ic_model @@ -0,0 +1,13 @@ +[+] Reading structure file: /Users/joao/software/binding_affinity/examples/3BZD.pdb +[+] Parsed structure file 3BZD (2 chains, 343 residues) +[+] No. of intermolecular contacts: 51 +[+] No. of charged-charged contacts: 4 +[+] No. of charged-polar contacts: 7 +[+] No. of charged-apolar contacts: 6 +[+] No. of polar-polar contacts: 7 +[+] No. of apolar-polar contacts: 15 +[+] No. of apolar-apolar contacts: 12 +[+] Percentage of apolar NIS residues: 29.48 +[+] Percentage of charged NIS residues: 29.48 +[++] Predicted binding affinity (kcal.mol-1): -9.373 +[++] Predicted dissociation constant (M): 1.333e-07 diff --git a/examples/3BZD.pdb b/examples/3BZD.pdb new file mode 100644 index 0000000..48d75df --- /dev/null +++ b/examples/3BZD.pdb @@ -0,0 +1,2754 @@ +ATOM 1 N ALA A 2 33.763 52.112 -44.090 1.00 25.34 +ATOM 2 CA ALA A 2 33.403 52.722 -42.739 1.00 25.11 +ATOM 3 C ALA A 2 31.960 53.249 -42.614 1.00 24.76 +ATOM 4 O ALA A 2 31.694 54.512 -42.582 1.00 23.96 +ATOM 5 CB ALA A 2 34.416 53.856 -42.420 1.00 25.90 +ATOM 6 N ALA A 3 31.006 52.310 -42.598 1.00 22.94 +ATOM 7 CA ALA A 3 29.599 52.628 -42.417 1.00 20.08 +ATOM 8 C ALA A 3 29.149 54.015 -41.825 1.00 19.99 +ATOM 9 O ALA A 3 28.776 54.906 -42.573 1.00 20.00 +ATOM 10 CB ALA A 3 28.955 51.482 -41.644 1.00 23.26 +ATOM 11 N VAL A 4 29.035 54.170 -40.506 1.00 18.40 +ATOM 12 CA VAL A 4 28.549 55.423 -39.964 1.00 18.10 +ATOM 13 C VAL A 4 29.576 56.081 -38.981 1.00 20.17 +ATOM 14 O VAL A 4 30.137 55.401 -38.110 1.00 23.21 +ATOM 15 CB VAL A 4 27.169 55.298 -39.311 1.00 17.65 +ATOM 16 CG1 VAL A 4 26.698 56.664 -38.801 1.00 15.66 +ATOM 17 CG2 VAL A 4 26.087 54.720 -40.311 1.00 13.28 +ATOM 18 N THR A 5 29.873 57.358 -39.124 1.00 20.40 +ATOM 19 CA THR A 5 30.874 57.978 -38.197 1.00 20.85 +ATOM 20 C THR A 5 30.306 59.193 -37.579 1.00 20.88 +ATOM 21 O THR A 5 29.679 59.984 -38.291 1.00 23.01 +ATOM 22 CB THR A 5 32.105 58.415 -38.935 1.00 19.13 +ATOM 23 OG1 THR A 5 31.701 59.319 -39.976 1.00 20.17 +ATOM 24 CG2 THR A 5 32.793 57.235 -39.515 1.00 19.09 +ATOM 25 N GLN A 6 30.516 59.359 -36.266 1.00 22.20 +ATOM 26 CA GLN A 6 30.067 60.585 -35.579 1.00 23.92 +ATOM 27 C GLN A 6 31.183 61.576 -35.350 1.00 24.16 +ATOM 28 O GLN A 6 32.319 61.255 -35.567 1.00 24.44 +ATOM 29 CB GLN A 6 29.374 60.216 -34.293 1.00 24.31 +ATOM 30 CG GLN A 6 28.414 59.048 -34.567 1.00 26.83 +ATOM 31 CD GLN A 6 27.650 58.653 -33.341 1.00 33.51 +ATOM 32 OE1 GLN A 6 27.159 57.489 -33.222 1.00 29.01 +ATOM 33 NE2 GLN A 6 27.551 59.606 -32.387 1.00 30.50 +ATOM 34 N SER A 7 30.858 62.793 -34.915 1.00 24.73 +ATOM 35 CA SER A 7 31.873 63.763 -34.592 1.00 24.61 +ATOM 36 C SER A 7 31.252 64.844 -33.743 1.00 22.89 +ATOM 37 O SER A 7 30.226 65.374 -34.175 1.00 23.88 +ATOM 38 CB SER A 7 32.492 64.358 -35.868 1.00 24.52 +ATOM 39 OG SER A 7 32.873 65.718 -35.598 1.00 29.35 +ATOM 40 N PRO A 8 31.876 65.196 -32.575 1.00 21.61 +ATOM 41 CA PRO A 8 33.116 64.595 -32.127 1.00 23.90 +ATOM 42 C PRO A 8 32.855 63.370 -31.324 1.00 25.23 +ATOM 43 O PRO A 8 31.723 63.054 -31.034 1.00 26.87 +ATOM 44 CB PRO A 8 33.746 65.663 -31.273 1.00 21.34 +ATOM 45 CG PRO A 8 32.608 66.338 -30.689 1.00 20.62 +ATOM 46 CD PRO A 8 31.440 66.196 -31.594 1.00 21.05 +ATOM 47 N ARG A 9 33.912 62.635 -31.030 1.00 30.32 +ATOM 48 CA ARG A 9 33.769 61.344 -30.318 1.00 32.66 +ATOM 49 C ARG A 9 33.547 61.556 -28.814 1.00 34.51 +ATOM 50 O ARG A 9 32.676 60.886 -28.211 1.00 34.65 +ATOM 51 CB ARG A 9 34.960 60.411 -30.594 1.00 33.97 +ATOM 52 CG ARG A 9 34.579 58.965 -31.203 1.00 37.59 +ATOM 53 CD ARG A 9 34.574 57.847 -30.146 1.00 41.10 +ATOM 54 NE ARG A 9 33.525 57.998 -29.122 1.00 41.96 +ATOM 55 CZ ARG A 9 33.148 57.018 -28.288 1.00 46.33 +ATOM 56 NH1 ARG A 9 33.734 55.823 -28.351 1.00 46.04 +ATOM 57 NH2 ARG A 9 32.191 57.226 -27.381 1.00 45.03 +ATOM 58 N ASN A 10 34.255 62.538 -28.252 1.00 34.63 +ATOM 59 CA ASN A 10 34.322 62.770 -26.841 1.00 36.87 +ATOM 60 C ASN A 10 34.176 64.301 -26.619 1.00 37.49 +ATOM 61 O ASN A 10 34.952 65.100 -27.222 1.00 37.87 +ATOM 62 CB ASN A 10 35.728 62.350 -26.344 1.00 38.51 +ATOM 63 CG ASN A 10 35.808 60.909 -25.778 1.00 40.50 +ATOM 64 OD1 ASN A 10 35.289 60.621 -24.690 1.00 42.89 +ATOM 65 ND2 ASN A 10 36.562 60.024 -26.478 1.00 45.07 +ATOM 66 N LYS A 11 33.234 64.711 -25.756 1.00 37.13 +ATOM 67 CA LYS A 11 32.988 66.146 -25.513 1.00 37.05 +ATOM 68 C LYS A 11 32.611 66.551 -24.094 1.00 37.79 +ATOM 69 O LYS A 11 31.611 66.081 -23.547 1.00 38.26 +ATOM 70 CB LYS A 11 31.917 66.640 -26.461 1.00 36.57 +ATOM 71 CG LYS A 11 31.671 68.085 -26.434 1.00 34.46 +ATOM 72 CD LYS A 11 32.930 68.874 -26.804 1.00 34.83 +ATOM 73 CE LYS A 11 32.640 70.397 -26.761 1.00 30.64 +ATOM 74 NZ LYS A 11 31.514 70.805 -27.599 1.00 22.67 +ATOM 75 N VAL A 12 33.386 67.505 -23.554 1.00 38.60 +ATOM 76 CA VAL A 12 33.166 68.115 -22.222 1.00 38.63 +ATOM 77 C VAL A 12 32.833 69.600 -22.304 1.00 37.84 +ATOM 78 O VAL A 12 33.705 70.410 -22.575 1.00 37.68 +ATOM 79 CB VAL A 12 34.436 68.044 -21.367 1.00 38.68 +ATOM 80 CG1 VAL A 12 34.455 66.783 -20.594 1.00 36.81 +ATOM 81 CG2 VAL A 12 35.698 68.267 -22.244 1.00 39.25 +ATOM 82 N ALA A 13 31.582 69.958 -22.048 1.00 38.24 +ATOM 83 CA ALA A 13 31.154 71.334 -22.244 1.00 37.91 +ATOM 84 C ALA A 13 30.518 71.865 -20.969 1.00 38.80 +ATOM 85 O ALA A 13 29.977 71.078 -20.172 1.00 40.28 +ATOM 86 CB ALA A 13 30.206 71.429 -23.445 1.00 36.72 +ATOM 87 N VAL A 14 30.572 73.184 -20.774 1.00 38.57 +ATOM 88 CA VAL A 14 30.029 73.826 -19.562 1.00 37.61 +ATOM 89 C VAL A 14 28.509 74.033 -19.608 1.00 37.37 +ATOM 90 O VAL A 14 27.928 74.222 -20.657 1.00 37.41 +ATOM 91 CB VAL A 14 30.786 75.122 -19.224 1.00 37.15 +ATOM 92 CG1 VAL A 14 32.258 74.813 -18.990 1.00 39.31 +ATOM 93 CG2 VAL A 14 30.659 76.145 -20.333 1.00 36.96 +ATOM 94 N THR A 15 27.833 73.972 -18.484 1.00 37.50 +ATOM 95 CA THR A 15 26.374 74.084 -18.570 1.00 38.08 +ATOM 96 C THR A 15 26.081 75.446 -19.119 1.00 38.88 +ATOM 97 O THR A 15 26.546 76.448 -18.589 1.00 38.13 +ATOM 98 CB THR A 15 25.740 73.917 -17.219 1.00 38.28 +ATOM 99 OG1 THR A 15 26.179 72.659 -16.708 1.00 37.16 +ATOM 100 CG2 THR A 15 24.211 73.945 -17.270 1.00 33.98 +ATOM 101 N GLY A 16 25.378 75.454 -20.243 1.00 40.38 +ATOM 102 CA GLY A 16 25.006 76.708 -20.944 1.00 40.95 +ATOM 103 C GLY A 16 25.235 76.682 -22.453 1.00 41.28 +ATOM 104 O GLY A 16 24.284 76.759 -23.237 1.00 41.72 +ATOM 105 N GLU A 17 26.507 76.545 -22.845 1.00 40.82 +ATOM 106 CA GLU A 17 26.917 76.561 -24.222 1.00 39.97 +ATOM 107 C GLU A 17 26.090 75.713 -25.162 1.00 39.45 +ATOM 108 O GLU A 17 25.424 74.709 -24.773 1.00 41.25 +ATOM 109 CB GLU A 17 28.383 76.194 -24.313 1.00 39.94 +ATOM 110 CG GLU A 17 28.705 74.768 -24.699 1.00 42.31 +ATOM 111 CD GLU A 17 30.173 74.663 -25.044 1.00 46.41 +ATOM 112 OE1 GLU A 17 30.997 74.973 -24.160 1.00 50.97 +ATOM 113 OE2 GLU A 17 30.528 74.333 -26.192 1.00 47.31 +ATOM 114 N LYS A 18 26.162 76.106 -26.423 1.00 38.14 +ATOM 115 CA LYS A 18 25.390 75.490 -27.489 1.00 36.59 +ATOM 116 C LYS A 18 26.189 74.336 -28.077 1.00 35.70 +ATOM 117 O LYS A 18 27.186 74.553 -28.726 1.00 35.80 +ATOM 118 CB LYS A 18 25.078 76.547 -28.555 1.00 35.73 +ATOM 119 CG LYS A 18 24.642 75.967 -29.873 1.00 35.86 +ATOM 120 CD LYS A 18 24.304 77.030 -30.889 1.00 32.18 +ATOM 121 CE LYS A 18 23.847 76.454 -32.203 1.00 30.56 +ATOM 122 NZ LYS A 18 23.525 77.616 -33.110 1.00 28.09 +ATOM 123 N VAL A 19 25.740 73.104 -27.883 1.00 34.54 +ATOM 124 CA VAL A 19 26.489 72.024 -28.480 1.00 33.14 +ATOM 125 C VAL A 19 25.814 71.336 -29.702 1.00 31.93 +ATOM 126 O VAL A 19 24.659 70.939 -29.621 1.00 30.42 +ATOM 127 CB VAL A 19 26.948 71.030 -27.399 1.00 32.22 +ATOM 128 CG1 VAL A 19 27.930 70.120 -27.985 1.00 33.61 +ATOM 129 CG2 VAL A 19 27.634 71.795 -26.270 1.00 32.41 +ATOM 130 N THR A 20 26.586 71.154 -30.793 1.00 30.75 +ATOM 131 CA THR A 20 26.129 70.433 -32.017 1.00 30.63 +ATOM 132 C THR A 20 26.803 69.064 -32.325 1.00 29.61 +ATOM 133 O THR A 20 28.002 68.986 -32.412 1.00 28.29 +ATOM 134 CB THR A 20 26.358 71.321 -33.227 1.00 30.22 +ATOM 135 OG1 THR A 20 26.098 72.665 -32.851 1.00 33.58 +ATOM 136 CG2 THR A 20 25.454 70.942 -34.404 1.00 33.21 +ATOM 137 N LEU A 21 26.040 67.994 -32.533 1.00 29.29 +ATOM 138 CA LEU A 21 26.700 66.703 -32.864 1.00 27.84 +ATOM 139 C LEU A 21 26.557 66.244 -34.315 1.00 27.04 +ATOM 140 O LEU A 21 25.477 65.992 -34.733 1.00 27.86 +ATOM 141 CB LEU A 21 26.195 65.601 -31.949 1.00 27.07 +ATOM 142 CG LEU A 21 26.733 65.616 -30.538 1.00 26.22 +ATOM 143 CD1 LEU A 21 26.467 64.263 -30.005 1.00 22.98 +ATOM 144 CD2 LEU A 21 28.210 65.836 -30.545 1.00 24.93 +ATOM 145 N SER A 22 27.666 66.097 -35.041 1.00 26.93 +ATOM 146 CA SER A 22 27.686 65.831 -36.452 1.00 25.10 +ATOM 147 C SER A 22 27.878 64.323 -36.752 1.00 25.45 +ATOM 148 O SER A 22 28.824 63.705 -36.279 1.00 25.57 +ATOM 149 CB SER A 22 28.845 66.590 -37.029 1.00 25.68 +ATOM 150 OG SER A 22 30.064 66.188 -36.403 1.00 23.64 +ATOM 151 N CYS A 23 26.991 63.763 -37.572 1.00 24.02 +ATOM 152 CA CYS A 23 27.004 62.372 -37.923 1.00 22.83 +ATOM 153 C CYS A 23 26.979 62.271 -39.446 1.00 23.31 +ATOM 154 O CYS A 23 26.279 63.033 -40.098 1.00 23.51 +ATOM 155 CB CYS A 23 25.766 61.690 -37.327 1.00 21.98 +ATOM 156 SG CYS A 23 25.500 60.064 -38.017 1.00 27.28 +ATOM 157 N GLN A 24 27.724 61.334 -40.069 1.00 24.11 +ATOM 158 CA GLN A 24 27.667 61.306 -41.533 1.00 22.59 +ATOM 159 C GLN A 24 27.779 59.925 -42.002 1.00 21.63 +ATOM 160 O GLN A 24 28.489 59.172 -41.354 1.00 24.40 +ATOM 161 CB GLN A 24 28.770 62.176 -42.143 1.00 21.88 +ATOM 162 CG GLN A 24 30.159 61.762 -41.757 1.00 21.77 +ATOM 163 CD GLN A 24 31.178 62.618 -42.429 1.00 26.24 +ATOM 164 OE1 GLN A 24 31.091 63.863 -42.343 1.00 29.92 +ATOM 165 NE2 GLN A 24 32.140 61.991 -43.145 1.00 24.42 +ATOM 166 N GLN A 25 27.160 59.595 -43.134 1.00 20.02 +ATOM 167 CA GLN A 25 27.124 58.224 -43.673 1.00 21.13 +ATOM 168 C GLN A 25 27.819 58.088 -45.004 1.00 20.72 +ATOM 169 O GLN A 25 28.362 59.074 -45.564 1.00 22.35 +ATOM 170 CB GLN A 25 25.756 57.546 -43.767 1.00 19.39 +ATOM 171 CG GLN A 25 24.519 58.524 -43.955 1.00 20.36 +ATOM 172 CD GLN A 25 23.359 57.917 -44.753 1.00 23.09 +ATOM 173 OE1 GLN A 25 22.679 56.907 -44.328 1.00 19.57 +ATOM 174 NE2 GLN A 25 23.099 58.545 -45.937 1.00 16.66 +ATOM 175 N THR A 26 27.877 56.829 -45.457 1.00 18.37 +ATOM 176 CA THR A 26 28.528 56.500 -46.708 1.00 16.35 +ATOM 177 C THR A 26 27.721 55.440 -47.431 1.00 17.39 +ATOM 178 O THR A 26 27.938 55.242 -48.615 1.00 17.50 +ATOM 179 CB THR A 26 29.959 56.011 -46.482 1.00 16.16 +ATOM 180 OG1 THR A 26 29.910 54.845 -45.647 1.00 11.99 +ATOM 181 CG2 THR A 26 30.757 57.080 -45.751 1.00 13.64 +ATOM 182 N ASN A 27 26.734 54.815 -46.773 1.00 17.97 +ATOM 183 CA ASN A 27 25.938 53.826 -47.485 1.00 18.36 +ATOM 184 C ASN A 27 24.715 54.509 -47.983 1.00 18.04 +ATOM 185 O ASN A 27 23.783 53.876 -48.453 1.00 18.57 +ATOM 186 CB ASN A 27 25.558 52.683 -46.505 1.00 20.73 +ATOM 187 CG ASN A 27 25.725 51.289 -47.098 1.00 24.04 +ATOM 188 OD1 ASN A 27 26.831 50.715 -47.091 1.00 29.48 +ATOM 189 ND2 ASN A 27 24.608 50.706 -47.571 1.00 30.58 +ATOM 190 N ASN A 28 24.671 55.826 -47.792 1.00 20.40 +ATOM 191 CA ASN A 28 23.537 56.642 -48.189 1.00 19.02 +ATOM 192 C ASN A 28 22.188 55.904 -47.921 1.00 19.71 +ATOM 193 O ASN A 28 21.534 55.410 -48.886 1.00 19.66 +ATOM 194 CB ASN A 28 23.680 56.862 -49.657 1.00 20.31 +ATOM 195 CG ASN A 28 24.155 58.217 -50.032 1.00 20.99 +ATOM 196 OD1 ASN A 28 23.445 59.211 -49.917 1.00 27.80 +ATOM 197 ND2 ASN A 28 25.368 58.270 -50.570 1.00 24.27 +ATOM 198 N HIS A 29 21.795 55.744 -46.648 1.00 18.69 +ATOM 199 CA HIS A 29 20.457 55.153 -46.346 1.00 18.06 +ATOM 200 C HIS A 29 19.444 56.308 -46.121 1.00 16.73 +ATOM 201 O HIS A 29 19.811 57.331 -45.565 1.00 20.04 +ATOM 202 CB HIS A 29 20.507 54.337 -45.095 1.00 17.41 +ATOM 203 CG HIS A 29 21.021 52.959 -45.269 1.00 19.31 +ATOM 204 ND1 HIS A 29 20.203 51.888 -45.553 1.00 16.65 +ATOM 205 CD2 HIS A 29 22.258 52.452 -45.058 1.00 21.43 +ATOM 206 CE1 HIS A 29 20.941 50.796 -45.604 1.00 25.33 +ATOM 207 NE2 HIS A 29 22.191 51.109 -45.304 1.00 22.12 +ATOM 208 N ASN A 30 18.211 56.170 -46.565 1.00 16.43 +ATOM 209 CA ASN A 30 17.159 57.197 -46.310 1.00 17.97 +ATOM 210 C ASN A 30 17.031 57.559 -44.839 1.00 16.70 +ATOM 211 O ASN A 30 17.239 58.757 -44.450 1.00 17.12 +ATOM 212 CB ASN A 30 15.761 56.739 -46.736 1.00 17.02 +ATOM 213 CG ASN A 30 15.515 56.891 -48.242 1.00 22.50 +ATOM 214 OD1 ASN A 30 15.136 57.977 -48.709 1.00 18.29 +ATOM 215 ND2 ASN A 30 15.689 55.759 -49.011 1.00 22.63 +ATOM 216 N ASN A 31 16.761 56.515 -44.054 1.00 11.02 +ATOM 217 CA ASN A 31 16.530 56.652 -42.671 1.00 9.90 +ATOM 218 C ASN A 31 17.818 56.798 -41.902 1.00 6.58 +ATOM 219 O ASN A 31 18.694 55.898 -41.955 1.00 4.85 +ATOM 220 CB ASN A 31 15.760 55.424 -42.145 1.00 6.98 +ATOM 221 CG ASN A 31 14.467 55.180 -42.966 1.00 14.28 +ATOM 222 OD1 ASN A 31 13.762 56.123 -43.321 1.00 7.84 +ATOM 223 ND2 ASN A 31 14.218 53.914 -43.341 1.00 16.55 +ATOM 224 N MET A 32 17.807 57.813 -41.093 1.00 5.23 +ATOM 225 CA MET A 32 18.898 58.140 -40.201 1.00 7.27 +ATOM 226 C MET A 32 18.254 58.442 -38.836 1.00 8.07 +ATOM 227 O MET A 32 17.211 58.997 -38.766 1.00 8.99 +ATOM 228 CB MET A 32 19.672 59.387 -40.702 1.00 3.95 +ATOM 229 CG MET A 32 20.577 59.136 -41.919 1.00 5.49 +ATOM 230 SD MET A 32 21.698 60.644 -42.175 1.00 5.77 +ATOM 231 CE MET A 32 22.930 60.281 -40.924 1.00 2.69 +ATOM 232 N TYR A 33 18.939 58.049 -37.781 1.00 10.23 +ATOM 233 CA TYR A 33 18.485 58.134 -36.453 1.00 11.65 +ATOM 234 C TYR A 33 19.529 58.685 -35.519 1.00 13.00 +ATOM 235 O TYR A 33 20.745 58.482 -35.738 1.00 14.80 +ATOM 236 CB TYR A 33 18.183 56.755 -35.952 1.00 8.27 +ATOM 237 CG TYR A 33 17.172 55.995 -36.797 1.00 9.16 +ATOM 238 CD1 TYR A 33 17.567 55.372 -37.947 1.00 9.60 +ATOM 239 CD2 TYR A 33 15.875 55.813 -36.394 1.00 8.35 +ATOM 240 CE1 TYR A 33 16.726 54.629 -38.655 1.00 8.48 +ATOM 241 CE2 TYR A 33 14.994 55.044 -37.161 1.00 4.06 +ATOM 242 CZ TYR A 33 15.412 54.492 -38.272 1.00 2.00 +ATOM 243 OH TYR A 33 14.651 53.753 -39.062 1.00 2.00 +ATOM 244 N TRP A 34 19.017 59.313 -34.456 1.00 12.47 +ATOM 245 CA TRP A 34 19.789 59.833 -33.397 1.00 14.01 +ATOM 246 C TRP A 34 19.380 59.348 -32.091 1.00 14.80 +ATOM 247 O TRP A 34 18.295 59.679 -31.673 1.00 13.65 +ATOM 248 CB TRP A 34 19.719 61.354 -33.312 1.00 14.33 +ATOM 249 CG TRP A 34 21.039 62.043 -33.708 1.00 14.58 +ATOM 250 CD1 TRP A 34 21.164 63.184 -34.489 1.00 21.03 +ATOM 251 CD2 TRP A 34 22.393 61.706 -33.337 1.00 21.37 +ATOM 252 NE1 TRP A 34 22.489 63.581 -34.609 1.00 18.93 +ATOM 253 CE2 TRP A 34 23.268 62.656 -33.967 1.00 22.46 +ATOM 254 CE3 TRP A 34 22.966 60.679 -32.611 1.00 22.42 +ATOM 255 CZ2 TRP A 34 24.640 62.626 -33.817 1.00 16.69 +ATOM 256 CZ3 TRP A 34 24.360 60.669 -32.487 1.00 19.46 +ATOM 257 CH2 TRP A 34 25.156 61.624 -33.089 1.00 16.75 +ATOM 258 N TYR A 35 20.318 58.700 -31.373 1.00 16.59 +ATOM 259 CA TYR A 35 20.025 58.048 -30.110 1.00 19.53 +ATOM 260 C TYR A 35 20.770 58.434 -28.838 1.00 23.24 +ATOM 261 O TYR A 35 21.798 59.136 -28.807 1.00 23.03 +ATOM 262 CB TYR A 35 20.165 56.517 -30.238 1.00 19.62 +ATOM 263 CG TYR A 35 19.116 55.815 -31.007 1.00 17.41 +ATOM 264 CD1 TYR A 35 19.385 55.211 -32.233 1.00 24.24 +ATOM 265 CD2 TYR A 35 17.824 55.757 -30.540 1.00 26.35 +ATOM 266 CE1 TYR A 35 18.329 54.539 -32.996 1.00 23.20 +ATOM 267 CE2 TYR A 35 16.774 55.105 -31.289 1.00 23.93 +ATOM 268 CZ TYR A 35 17.047 54.502 -32.502 1.00 18.60 +ATOM 269 OH TYR A 35 16.022 53.857 -33.132 1.00 18.41 +ATOM 270 N ARG A 36 20.215 57.924 -27.745 1.00 26.23 +ATOM 271 CA ARG A 36 20.751 58.211 -26.419 1.00 28.69 +ATOM 272 C ARG A 36 20.212 57.170 -25.494 1.00 28.15 +ATOM 273 O ARG A 36 19.027 56.836 -25.571 1.00 28.01 +ATOM 274 CB ARG A 36 20.285 59.583 -25.939 1.00 27.85 +ATOM 275 CG ARG A 36 20.493 59.755 -24.462 1.00 31.16 +ATOM 276 CD ARG A 36 19.602 60.811 -23.864 1.00 33.89 +ATOM 277 NE ARG A 36 20.211 61.355 -22.672 1.00 36.37 +ATOM 278 CZ ARG A 36 19.768 62.446 -22.062 1.00 41.06 +ATOM 279 NH1 ARG A 36 18.687 63.103 -22.518 1.00 39.15 +ATOM 280 NH2 ARG A 36 20.414 62.881 -20.979 1.00 45.24 +ATOM 281 N GLN A 37 21.052 56.654 -24.618 1.00 27.73 +ATOM 282 CA GLN A 37 20.513 55.667 -23.666 1.00 29.93 +ATOM 283 C GLN A 37 20.937 55.839 -22.220 1.00 32.10 +ATOM 284 O GLN A 37 22.045 56.329 -21.956 1.00 31.45 +ATOM 285 CB GLN A 37 20.940 54.259 -24.103 1.00 28.84 +ATOM 286 CG GLN A 37 22.207 53.757 -23.477 1.00 28.69 +ATOM 287 CD GLN A 37 23.398 54.608 -23.778 1.00 28.99 +ATOM 288 OE1 GLN A 37 23.312 55.848 -23.782 1.00 31.15 +ATOM 289 NE2 GLN A 37 24.542 53.954 -23.997 1.00 31.03 +ATOM 290 N ASP A 38 20.091 55.359 -21.292 1.00 35.15 +ATOM 291 CA ASP A 38 20.347 55.510 -19.830 1.00 37.59 +ATOM 292 C ASP A 38 21.750 54.926 -19.513 1.00 39.77 +ATOM 293 O ASP A 38 22.144 53.892 -20.107 1.00 39.61 +ATOM 294 CB ASP A 38 19.246 54.830 -18.980 1.00 37.64 +ATOM 295 CG ASP A 38 17.786 55.219 -19.403 1.00 40.45 +ATOM 296 OD1 ASP A 38 16.827 54.657 -18.785 1.00 43.63 +ATOM 297 OD2 ASP A 38 17.596 56.075 -20.341 1.00 42.66 +ATOM 298 N THR A 39 22.522 55.610 -18.641 1.00 40.55 +ATOM 299 CA THR A 39 23.847 55.118 -18.192 1.00 40.95 +ATOM 300 C THR A 39 23.898 53.578 -18.042 1.00 40.92 +ATOM 301 O THR A 39 23.483 53.036 -17.009 1.00 41.40 +ATOM 302 CB THR A 39 24.208 55.719 -16.803 1.00 41.28 +ATOM 303 OG1 THR A 39 23.294 55.208 -15.795 1.00 40.20 +ATOM 304 CG2 THR A 39 24.172 57.241 -16.865 1.00 38.52 +ATOM 305 N GLY A 40 24.365 52.867 -19.061 1.00 40.84 +ATOM 306 CA GLY A 40 24.301 51.382 -19.003 1.00 39.24 +ATOM 307 C GLY A 40 22.895 50.808 -18.952 1.00 39.07 +ATOM 308 O GLY A 40 22.571 49.886 -18.168 1.00 38.71 +ATOM 309 N HIS A 41 22.035 51.322 -19.806 1.00 38.93 +ATOM 310 CA HIS A 41 20.732 50.721 -19.935 1.00 39.45 +ATOM 311 C HIS A 41 20.433 50.476 -21.375 1.00 38.06 +ATOM 312 O HIS A 41 21.288 49.913 -22.066 1.00 39.00 +ATOM 313 CB HIS A 41 19.656 51.558 -19.295 1.00 40.24 +ATOM 314 CG HIS A 41 19.886 51.795 -17.843 1.00 44.06 +ATOM 315 ND1 HIS A 41 20.900 52.611 -17.378 1.00 44.73 +ATOM 316 CD2 HIS A 41 19.210 51.352 -16.751 1.00 44.64 +ATOM 317 CE1 HIS A 41 20.838 52.657 -16.056 1.00 48.20 +ATOM 318 NE2 HIS A 41 19.828 51.897 -15.653 1.00 46.58 +ATOM 319 N GLY A 42 19.234 50.901 -21.798 1.00 36.92 +ATOM 320 CA GLY A 42 18.756 50.882 -23.205 1.00 33.98 +ATOM 321 C GLY A 42 18.650 52.260 -23.892 1.00 32.32 +ATOM 322 O GLY A 42 18.530 53.325 -23.203 1.00 30.64 +ATOM 323 N LEU A 43 18.686 52.201 -25.244 1.00 30.24 +ATOM 324 CA LEU A 43 18.813 53.349 -26.156 1.00 28.39 +ATOM 325 C LEU A 43 17.429 53.821 -26.436 1.00 26.43 +ATOM 326 O LEU A 43 16.610 53.017 -26.821 1.00 27.01 +ATOM 327 CB LEU A 43 19.447 52.940 -27.507 1.00 26.17 +ATOM 328 CG LEU A 43 20.808 52.296 -27.686 1.00 27.83 +ATOM 329 CD1 LEU A 43 20.850 51.996 -29.120 1.00 20.60 +ATOM 330 CD2 LEU A 43 22.063 53.200 -27.360 1.00 26.64 +ATOM 331 N ARG A 44 17.190 55.112 -26.282 1.00 25.05 +ATOM 332 CA ARG A 44 15.838 55.669 -26.456 1.00 21.42 +ATOM 333 C ARG A 44 15.875 56.773 -27.502 1.00 18.53 +ATOM 334 O ARG A 44 16.653 57.707 -27.355 1.00 15.20 +ATOM 335 CB ARG A 44 15.350 56.296 -25.153 1.00 21.90 +ATOM 336 CG ARG A 44 14.698 55.388 -24.124 1.00 25.18 +ATOM 337 CD ARG A 44 14.147 56.223 -22.980 1.00 25.46 +ATOM 338 NE ARG A 44 12.690 56.439 -23.148 1.00 32.69 +ATOM 339 CZ ARG A 44 11.874 57.006 -22.248 1.00 31.77 +ATOM 340 NH1 ARG A 44 12.363 57.448 -21.079 1.00 32.00 +ATOM 341 NH2 ARG A 44 10.555 57.108 -22.503 1.00 30.75 +ATOM 342 N LEU A 45 14.957 56.707 -28.469 1.00 16.07 +ATOM 343 CA LEU A 45 14.820 57.706 -29.550 1.00 16.26 +ATOM 344 C LEU A 45 14.482 59.159 -29.299 1.00 17.44 +ATOM 345 O LEU A 45 13.280 59.517 -29.108 1.00 17.07 +ATOM 346 CB LEU A 45 13.762 57.206 -30.568 1.00 16.13 +ATOM 347 CG LEU A 45 13.630 57.726 -32.009 1.00 13.95 +ATOM 348 CD1 LEU A 45 14.927 58.143 -32.676 1.00 9.54 +ATOM 349 CD2 LEU A 45 12.942 56.649 -32.893 1.00 15.48 +ATOM 350 N ILE A 46 15.475 60.026 -29.511 1.00 17.03 +ATOM 351 CA ILE A 46 15.239 61.497 -29.465 1.00 17.15 +ATOM 352 C ILE A 46 14.645 62.029 -30.738 1.00 17.84 +ATOM 353 O ILE A 46 13.578 62.589 -30.728 1.00 16.66 +ATOM 354 CB ILE A 46 16.535 62.247 -29.258 1.00 17.70 +ATOM 355 CG1 ILE A 46 17.534 61.249 -28.731 1.00 17.56 +ATOM 356 CG2 ILE A 46 16.338 63.315 -28.213 1.00 15.51 +ATOM 357 CD1 ILE A 46 18.843 61.663 -29.077 1.00 31.46 +ATOM 358 N HIS A 47 15.366 61.844 -31.845 1.00 18.47 +ATOM 359 CA HIS A 47 14.915 62.350 -33.169 1.00 19.88 +ATOM 360 C HIS A 47 15.342 61.473 -34.313 1.00 19.68 +ATOM 361 O HIS A 47 16.442 60.924 -34.283 1.00 20.02 +ATOM 362 CB HIS A 47 15.493 63.749 -33.415 1.00 18.60 +ATOM 363 CG HIS A 47 14.717 64.794 -32.719 1.00 20.12 +ATOM 364 ND1 HIS A 47 13.370 64.973 -32.962 1.00 19.16 +ATOM 365 CD2 HIS A 47 15.052 65.676 -31.756 1.00 18.63 +ATOM 366 CE1 HIS A 47 12.922 65.972 -32.223 1.00 21.23 +ATOM 367 NE2 HIS A 47 13.925 66.433 -31.500 1.00 23.41 +ATOM 368 N TYR A 48 14.499 61.385 -35.333 1.00 21.16 +ATOM 369 CA TYR A 48 14.814 60.597 -36.549 1.00 20.65 +ATOM 370 C TYR A 48 14.527 61.357 -37.816 1.00 21.75 +ATOM 371 O TYR A 48 14.028 62.495 -37.743 1.00 23.47 +ATOM 372 CB TYR A 48 14.078 59.310 -36.601 1.00 19.65 +ATOM 373 CG TYR A 48 12.582 59.339 -36.698 1.00 15.57 +ATOM 374 CD1 TYR A 48 11.852 59.965 -35.756 1.00 12.80 +ATOM 375 CD2 TYR A 48 11.909 58.546 -37.644 1.00 13.82 +ATOM 376 CE1 TYR A 48 10.495 59.958 -35.784 1.00 20.40 +ATOM 377 CE2 TYR A 48 10.548 58.489 -37.674 1.00 20.23 +ATOM 378 CZ TYR A 48 9.848 59.245 -36.721 1.00 21.09 +ATOM 379 OH TYR A 48 8.507 59.262 -36.650 1.00 26.85 +ATOM 380 N SER A 49 14.874 60.783 -38.965 1.00 21.01 +ATOM 381 CA SER A 49 14.604 61.422 -40.248 1.00 21.90 +ATOM 382 C SER A 49 14.467 60.424 -41.392 1.00 23.43 +ATOM 383 O SER A 49 15.316 59.524 -41.525 1.00 25.88 +ATOM 384 CB SER A 49 15.683 62.458 -40.535 1.00 20.33 +ATOM 385 OG SER A 49 15.677 62.884 -41.871 1.00 20.71 +ATOM 386 N TYR A 50 13.399 60.596 -42.210 1.00 25.27 +ATOM 387 CA TYR A 50 13.154 59.850 -43.486 1.00 24.55 +ATOM 388 C TYR A 50 13.955 60.321 -44.693 1.00 23.16 +ATOM 389 O TYR A 50 14.199 59.547 -45.605 1.00 21.41 +ATOM 390 CB TYR A 50 11.662 59.878 -43.843 1.00 25.93 +ATOM 391 CG TYR A 50 10.801 59.254 -42.771 1.00 27.76 +ATOM 392 CD1 TYR A 50 11.001 57.919 -42.349 1.00 23.84 +ATOM 393 CD2 TYR A 50 9.786 60.020 -42.177 1.00 26.69 +ATOM 394 CE1 TYR A 50 10.201 57.382 -41.364 1.00 29.67 +ATOM 395 CE2 TYR A 50 9.017 59.535 -41.212 1.00 26.58 +ATOM 396 CZ TYR A 50 9.186 58.226 -40.810 1.00 31.34 +ATOM 397 OH TYR A 50 8.312 57.826 -39.836 1.00 30.53 +ATOM 398 N GLY A 51 14.382 61.599 -44.667 1.00 24.09 +ATOM 399 CA GLY A 51 15.044 62.217 -45.809 1.00 22.40 +ATOM 400 C GLY A 51 15.515 63.611 -45.560 1.00 23.82 +ATOM 401 O GLY A 51 14.961 64.313 -44.716 1.00 26.06 +ATOM 402 N ALA A 52 16.553 64.051 -46.281 1.00 23.19 +ATOM 403 CA ALA A 52 17.007 65.436 -46.141 1.00 23.91 +ATOM 404 C ALA A 52 15.881 66.444 -46.162 1.00 24.25 +ATOM 405 O ALA A 52 14.943 66.314 -46.916 1.00 25.89 +ATOM 406 CB ALA A 52 18.151 65.807 -47.227 1.00 22.66 +ATOM 407 N GLY A 53 16.015 67.459 -45.311 1.00 24.18 +ATOM 408 CA GLY A 53 15.035 68.450 -45.106 1.00 22.02 +ATOM 409 C GLY A 53 13.803 67.916 -44.403 1.00 22.81 +ATOM 410 O GLY A 53 12.703 68.347 -44.689 1.00 21.34 +ATOM 411 N SER A 54 13.971 66.935 -43.509 1.00 22.17 +ATOM 412 CA SER A 54 12.877 66.527 -42.671 1.00 21.55 +ATOM 413 C SER A 54 13.201 65.595 -41.507 1.00 21.71 +ATOM 414 O SER A 54 13.686 64.487 -41.696 1.00 20.84 +ATOM 415 CB SER A 54 11.802 65.882 -43.505 1.00 20.87 +ATOM 416 OG SER A 54 10.948 65.235 -42.602 1.00 23.65 +ATOM 417 N THR A 55 12.833 66.054 -40.303 1.00 22.12 +ATOM 418 CA THR A 55 12.933 65.303 -39.070 1.00 21.61 +ATOM 419 C THR A 55 11.540 65.066 -38.392 1.00 21.37 +ATOM 420 O THR A 55 10.504 65.776 -38.677 1.00 18.29 +ATOM 421 CB THR A 55 13.918 65.965 -38.099 1.00 21.00 +ATOM 422 OG1 THR A 55 13.268 67.027 -37.418 1.00 22.30 +ATOM 423 CG2 THR A 55 15.184 66.550 -38.840 1.00 24.47 +ATOM 424 N GLU A 56 11.513 64.052 -37.523 1.00 21.59 +ATOM 425 CA GLU A 56 10.357 63.828 -36.597 1.00 23.73 +ATOM 426 C GLU A 56 10.811 63.516 -35.181 1.00 23.29 +ATOM 427 O GLU A 56 11.898 62.891 -34.967 1.00 24.24 +ATOM 428 CB GLU A 56 9.366 62.757 -37.097 1.00 22.89 +ATOM 429 CG GLU A 56 8.972 62.899 -38.593 1.00 23.30 +ATOM 430 CD GLU A 56 7.966 63.975 -38.767 1.00 24.59 +ATOM 431 OE1 GLU A 56 6.975 63.962 -38.004 1.00 24.30 +ATOM 432 OE2 GLU A 56 8.173 64.864 -39.630 1.00 22.90 +ATOM 433 N LYS A 57 9.977 63.983 -34.260 1.00 21.97 +ATOM 434 CA LYS A 57 10.125 63.815 -32.851 1.00 21.74 +ATOM 435 C LYS A 57 10.046 62.357 -32.520 1.00 23.50 +ATOM 436 O LYS A 57 9.113 61.660 -33.019 1.00 24.08 +ATOM 437 CB LYS A 57 9.004 64.498 -32.131 1.00 21.29 +ATOM 438 CG LYS A 57 9.092 66.030 -32.143 1.00 22.47 +ATOM 439 CD LYS A 57 8.106 66.668 -31.228 1.00 17.06 +ATOM 440 CE LYS A 57 6.736 66.528 -31.850 1.00 19.31 +ATOM 441 NZ LYS A 57 5.969 67.741 -31.538 1.00 13.09 +ATOM 442 N GLY A 58 11.013 61.945 -31.675 1.00 22.52 +ATOM 443 CA GLY A 58 11.141 60.601 -31.144 1.00 23.14 +ATOM 444 C GLY A 58 10.491 60.439 -29.804 1.00 23.00 +ATOM 445 O GLY A 58 9.500 61.107 -29.477 1.00 25.96 +ATOM 446 N ASP A 59 11.057 59.544 -29.011 1.00 22.81 +ATOM 447 CA ASP A 59 10.479 59.219 -27.734 1.00 21.67 +ATOM 448 C ASP A 59 10.615 60.410 -26.766 1.00 20.59 +ATOM 449 O ASP A 59 9.570 60.910 -26.239 1.00 16.51 +ATOM 450 CB ASP A 59 11.204 58.085 -27.102 1.00 21.61 +ATOM 451 CG ASP A 59 10.902 56.820 -27.730 1.00 24.79 +ATOM 452 OD1 ASP A 59 9.737 56.567 -28.095 1.00 31.31 +ATOM 453 OD2 ASP A 59 11.864 56.042 -27.866 1.00 35.15 +ATOM 454 N ILE A 60 11.906 60.748 -26.535 1.00 14.01 +ATOM 455 CA ILE A 60 12.349 61.815 -25.704 1.00 12.85 +ATOM 456 C ILE A 60 12.806 63.151 -26.431 1.00 13.38 +ATOM 457 O ILE A 60 13.811 63.676 -26.085 1.00 7.88 +ATOM 458 CB ILE A 60 13.442 61.322 -24.741 1.00 11.10 +ATOM 459 CG1 ILE A 60 14.791 61.088 -25.491 1.00 7.48 +ATOM 460 CG2 ILE A 60 12.981 60.093 -24.170 1.00 7.33 +ATOM 461 CD1 ILE A 60 15.782 60.438 -24.619 1.00 6.63 +ATOM 462 N PRO A 61 11.927 63.770 -27.291 1.00 15.12 +ATOM 463 CA PRO A 61 12.273 64.920 -28.126 1.00 15.69 +ATOM 464 C PRO A 61 12.844 66.019 -27.261 1.00 18.53 +ATOM 465 O PRO A 61 14.033 66.465 -27.424 1.00 17.03 +ATOM 466 CB PRO A 61 10.909 65.320 -28.776 1.00 18.22 +ATOM 467 CG PRO A 61 9.837 64.631 -28.044 1.00 14.90 +ATOM 468 CD PRO A 61 10.511 63.389 -27.425 1.00 15.95 +ATOM 469 N ASP A 62 12.055 66.359 -26.241 1.00 19.16 +ATOM 470 CA ASP A 62 12.335 67.506 -25.360 1.00 22.26 +ATOM 471 C ASP A 62 13.779 67.849 -25.121 1.00 22.45 +ATOM 472 O ASP A 62 14.600 66.976 -24.835 1.00 21.75 +ATOM 473 CB ASP A 62 11.652 67.288 -24.035 1.00 22.99 +ATOM 474 CG ASP A 62 10.145 67.026 -24.200 1.00 26.95 +ATOM 475 OD1 ASP A 62 9.379 68.031 -24.343 1.00 27.55 +ATOM 476 OD2 ASP A 62 9.751 65.812 -24.217 1.00 23.92 +ATOM 477 N GLY A 63 14.084 69.127 -25.257 1.00 23.31 +ATOM 478 CA GLY A 63 15.418 69.672 -24.964 1.00 23.00 +ATOM 479 C GLY A 63 16.459 69.321 -26.028 1.00 25.36 +ATOM 480 O GLY A 63 17.703 69.460 -25.831 1.00 24.68 +ATOM 481 N TYR A 65 15.959 68.720 -27.420 1.00 19.63 +ATOM 482 CA TYR A 65 16.878 68.607 -28.527 1.00 20.06 +ATOM 483 C TYR A 65 16.368 69.227 -29.784 1.00 20.64 +ATOM 484 O TYR A 65 15.126 69.419 -29.965 1.00 23.12 +ATOM 485 CB TYR A 65 17.234 67.148 -28.747 1.00 19.26 +ATOM 486 CG TYR A 65 18.014 66.628 -27.603 1.00 18.44 +ATOM 487 CD1 TYR A 65 19.403 66.906 -27.457 1.00 16.23 +ATOM 488 CD2 TYR A 65 17.393 65.948 -26.599 1.00 14.82 +ATOM 489 CE1 TYR A 65 20.115 66.405 -26.338 1.00 17.23 +ATOM 490 CE2 TYR A 65 18.076 65.465 -25.489 1.00 17.56 +ATOM 491 CZ TYR A 65 19.409 65.684 -25.339 1.00 20.74 +ATOM 492 OH TYR A 65 20.037 65.156 -24.211 1.00 24.31 +ATOM 493 N LYS A 66 17.332 69.545 -30.665 1.00 20.59 +ATOM 494 CA LYS A 66 17.100 70.052 -32.030 1.00 18.57 +ATOM 495 C LYS A 66 17.852 69.194 -32.963 1.00 17.77 +ATOM 496 O LYS A 66 18.948 68.800 -32.639 1.00 20.25 +ATOM 497 CB LYS A 66 17.584 71.478 -32.191 1.00 18.01 +ATOM 498 CG LYS A 66 16.390 72.410 -32.349 1.00 14.95 +ATOM 499 CD LYS A 66 15.674 72.462 -31.017 1.00 14.01 +ATOM 500 CE LYS A 66 14.751 73.705 -30.789 1.00 21.17 +ATOM 501 NZ LYS A 66 15.542 75.062 -30.712 1.00 20.26 +ATOM 502 N ALA A 67 17.283 68.861 -34.109 1.00 16.92 +ATOM 503 CA ALA A 67 18.016 68.067 -35.075 1.00 16.23 +ATOM 504 C ALA A 67 18.008 68.801 -36.409 1.00 15.26 +ATOM 505 O ALA A 67 17.425 69.935 -36.527 1.00 15.93 +ATOM 506 CB ALA A 67 17.514 66.589 -35.160 1.00 13.96 +ATOM 507 N SER A 68 18.698 68.217 -37.398 1.00 12.50 +ATOM 508 CA SER A 68 18.651 68.734 -38.754 1.00 10.06 +ATOM 509 C SER A 68 19.205 67.806 -39.812 1.00 9.01 +ATOM 510 O SER A 68 20.371 67.363 -39.695 1.00 9.10 +ATOM 511 CB SER A 68 19.462 70.011 -38.820 1.00 8.25 +ATOM 512 OG SER A 68 19.426 70.358 -40.171 1.00 9.36 +ATOM 513 N ARG A 69 18.460 67.575 -40.888 1.00 7.32 +ATOM 514 CA ARG A 69 18.987 66.675 -42.042 1.00 6.51 +ATOM 515 C ARG A 69 19.050 67.470 -43.266 1.00 6.32 +ATOM 516 O ARG A 69 18.025 67.776 -43.877 1.00 7.29 +ATOM 517 CB ARG A 69 18.025 65.512 -42.346 1.00 7.56 +ATOM 518 CG ARG A 69 18.425 64.404 -43.244 1.00 2.00 +ATOM 519 CD ARG A 69 19.062 63.260 -42.459 1.00 7.87 +ATOM 520 NE ARG A 69 19.565 62.159 -43.299 1.00 2.00 +ATOM 521 CZ ARG A 69 18.724 61.367 -43.970 1.00 9.88 +ATOM 522 NH1 ARG A 69 19.189 60.339 -44.719 1.00 2.65 +ATOM 523 NH2 ARG A 69 17.380 61.594 -43.841 1.00 6.65 +ATOM 524 N PRO A 70 20.233 67.879 -43.615 1.00 8.98 +ATOM 525 CA PRO A 70 20.571 68.724 -44.742 1.00 8.76 +ATOM 526 C PRO A 70 20.981 68.046 -45.986 1.00 8.00 +ATOM 527 O PRO A 70 21.057 68.718 -47.017 1.00 8.50 +ATOM 528 CB PRO A 70 21.709 69.611 -44.185 1.00 10.30 +ATOM 529 CG PRO A 70 22.478 68.558 -43.262 1.00 10.69 +ATOM 530 CD PRO A 70 21.396 67.681 -42.695 1.00 11.50 +ATOM 531 N SER A 71 21.092 66.704 -45.949 1.00 10.22 +ATOM 532 CA SER A 71 21.519 65.934 -47.038 1.00 7.07 +ATOM 533 C SER A 71 21.439 64.413 -46.663 1.00 10.49 +ATOM 534 O SER A 71 22.057 64.013 -45.654 1.00 12.31 +ATOM 535 CB SER A 71 22.961 66.344 -47.335 1.00 9.69 +ATOM 536 OG SER A 71 23.860 66.173 -46.280 1.00 6.34 +ATOM 537 N GLN A 72 20.687 63.610 -47.418 1.00 7.39 +ATOM 538 CA GLN A 72 20.667 62.122 -47.333 1.00 10.10 +ATOM 539 C GLN A 72 21.697 61.453 -46.511 1.00 10.83 +ATOM 540 O GLN A 72 21.357 60.718 -45.696 1.00 15.05 +ATOM 541 CB GLN A 72 20.553 61.480 -48.729 1.00 8.55 +ATOM 542 CG GLN A 72 19.132 60.903 -48.997 1.00 6.16 +ATOM 543 CD GLN A 72 18.945 59.442 -48.739 1.00 4.96 +ATOM 544 OE1 GLN A 72 19.928 58.648 -48.743 1.00 7.54 +ATOM 545 NE2 GLN A 72 17.665 59.032 -48.424 1.00 4.14 +ATOM 546 N GLU A 73 22.967 61.840 -46.616 1.00 18.10 +ATOM 547 CA GLU A 73 24.014 61.227 -45.813 1.00 20.45 +ATOM 548 C GLU A 73 24.460 62.009 -44.574 1.00 21.25 +ATOM 549 O GLU A 73 25.455 61.657 -43.906 1.00 22.74 +ATOM 550 CB GLU A 73 25.204 60.777 -46.715 1.00 21.37 +ATOM 551 CG GLU A 73 26.107 61.919 -47.214 1.00 25.91 +ATOM 552 CD GLU A 73 25.471 62.696 -48.296 1.00 30.33 +ATOM 553 OE1 GLU A 73 25.819 63.890 -48.434 1.00 36.07 +ATOM 554 OE2 GLU A 73 24.575 62.130 -48.985 1.00 37.75 +ATOM 555 N GLN A 74 23.753 63.069 -44.218 1.00 21.10 +ATOM 556 CA GLN A 74 24.223 63.914 -43.050 1.00 18.96 +ATOM 557 C GLN A 74 23.063 64.248 -42.126 1.00 19.32 +ATOM 558 O GLN A 74 21.965 64.539 -42.642 1.00 20.50 +ATOM 559 CB GLN A 74 24.840 65.155 -43.538 1.00 16.28 +ATOM 560 CG GLN A 74 25.188 66.134 -42.337 1.00 20.77 +ATOM 561 CD GLN A 74 26.198 65.514 -41.271 1.00 18.29 +ATOM 562 OE1 GLN A 74 26.127 65.828 -40.078 1.00 18.61 +ATOM 563 NE2 GLN A 74 27.109 64.603 -41.728 1.00 22.03 +ATOM 564 N PHE A 75 23.271 64.195 -40.802 1.00 20.12 +ATOM 565 CA PHE A 75 22.225 64.478 -39.692 1.00 20.28 +ATOM 566 C PHE A 75 23.044 65.020 -38.500 1.00 20.22 +ATOM 567 O PHE A 75 24.233 64.606 -38.304 1.00 21.49 +ATOM 568 CB PHE A 75 21.526 63.178 -39.228 1.00 19.63 +ATOM 569 CG PHE A 75 20.143 63.339 -38.633 1.00 19.51 +ATOM 570 CD1 PHE A 75 19.429 64.541 -38.725 1.00 17.91 +ATOM 571 CD2 PHE A 75 19.501 62.247 -38.086 1.00 15.80 +ATOM 572 CE1 PHE A 75 18.126 64.640 -38.263 1.00 18.24 +ATOM 573 CE2 PHE A 75 18.170 62.395 -37.596 1.00 18.85 +ATOM 574 CZ PHE A 75 17.509 63.600 -37.706 1.00 13.17 +ATOM 575 N SER A 76 22.438 65.895 -37.724 1.00 18.33 +ATOM 576 CA SER A 76 23.094 66.642 -36.635 1.00 19.06 +ATOM 577 C SER A 76 22.195 66.909 -35.418 1.00 19.81 +ATOM 578 O SER A 76 20.976 67.121 -35.561 1.00 21.88 +ATOM 579 CB SER A 76 23.724 67.957 -37.150 1.00 17.55 +ATOM 580 OG SER A 76 24.248 67.727 -38.459 1.00 15.12 +ATOM 581 N LEU A 77 22.764 66.836 -34.218 1.00 19.96 +ATOM 582 CA LEU A 77 21.937 66.978 -32.984 1.00 21.04 +ATOM 583 C LEU A 77 22.306 68.335 -32.408 1.00 22.72 +ATOM 584 O LEU A 77 23.515 68.564 -32.114 1.00 23.84 +ATOM 585 CB LEU A 77 22.267 65.859 -31.972 1.00 19.71 +ATOM 586 CG LEU A 77 21.254 65.468 -30.936 1.00 16.37 +ATOM 587 CD1 LEU A 77 20.058 65.094 -31.704 1.00 23.34 +ATOM 588 CD2 LEU A 77 21.653 64.259 -30.036 1.00 19.34 +ATOM 589 N ILE A 78 21.331 69.241 -32.370 1.00 24.76 +ATOM 590 CA ILE A 78 21.572 70.568 -31.829 1.00 28.07 +ATOM 591 C ILE A 78 21.116 70.641 -30.376 1.00 29.24 +ATOM 592 O ILE A 78 20.137 70.001 -29.992 1.00 29.48 +ATOM 593 CB ILE A 78 21.083 71.747 -32.771 1.00 28.37 +ATOM 594 CG1 ILE A 78 21.845 71.695 -34.109 1.00 30.48 +ATOM 595 CG2 ILE A 78 21.437 73.125 -32.176 1.00 25.48 +ATOM 596 CD1 ILE A 78 21.085 72.241 -35.308 1.00 32.11 +ATOM 597 N LEU A 79 21.894 71.361 -29.572 1.00 31.09 +ATOM 598 CA LEU A 79 21.646 71.560 -28.153 1.00 33.06 +ATOM 599 C LEU A 79 21.943 72.998 -27.807 1.00 33.59 +ATOM 600 O LEU A 79 23.115 73.408 -27.776 1.00 34.79 +ATOM 601 CB LEU A 79 22.576 70.648 -27.361 1.00 33.63 +ATOM 602 CG LEU A 79 22.018 69.218 -27.316 1.00 33.58 +ATOM 603 CD1 LEU A 79 22.503 68.427 -28.455 1.00 35.82 +ATOM 604 CD2 LEU A 79 22.473 68.540 -26.077 1.00 32.36 +ATOM 605 N GLU A 80 20.890 73.777 -27.589 1.00 34.47 +ATOM 606 CA GLU A 80 21.055 75.212 -27.578 1.00 34.81 +ATOM 607 C GLU A 80 21.702 75.589 -26.248 1.00 35.80 +ATOM 608 O GLU A 80 22.928 75.889 -26.179 1.00 37.02 +ATOM 609 CB GLU A 80 19.721 75.882 -27.786 1.00 34.59 +ATOM 610 CG GLU A 80 19.770 77.292 -28.411 1.00 34.90 +ATOM 611 CD GLU A 80 19.674 77.291 -29.941 1.00 35.81 +ATOM 612 OE1 GLU A 80 18.613 76.862 -30.493 1.00 33.77 +ATOM 613 OE2 GLU A 80 20.666 77.723 -30.575 1.00 33.25 +ATOM 614 N SER A 81 20.928 75.517 -25.170 1.00 34.67 +ATOM 615 CA SER A 81 21.519 75.649 -23.834 1.00 33.28 +ATOM 616 C SER A 81 21.590 74.271 -23.172 1.00 32.90 +ATOM 617 O SER A 81 20.570 73.728 -22.759 1.00 32.83 +ATOM 618 CB SER A 81 20.715 76.626 -22.949 1.00 34.47 +ATOM 619 OG SER A 81 20.274 77.805 -23.635 1.00 33.38 +ATOM 620 N ALA A 82 22.800 73.708 -23.122 1.00 32.67 +ATOM 621 CA ALA A 82 23.068 72.434 -22.458 1.00 32.37 +ATOM 622 C ALA A 82 22.717 72.504 -21.007 1.00 32.22 +ATOM 623 O ALA A 82 22.595 73.598 -20.430 1.00 34.49 +ATOM 624 CB ALA A 82 24.509 72.063 -22.586 1.00 31.35 +ATOM 625 N THR A 83 22.610 71.333 -20.405 1.00 31.68 +ATOM 626 CA THR A 83 22.424 71.174 -18.960 1.00 31.76 +ATOM 627 C THR A 83 22.860 69.746 -18.549 1.00 31.96 +ATOM 628 O THR A 83 22.633 68.790 -19.318 1.00 32.23 +ATOM 629 CB THR A 83 20.925 71.301 -18.557 1.00 30.60 +ATOM 630 OG1 THR A 83 20.235 70.118 -18.976 1.00 28.00 +ATOM 631 CG2 THR A 83 20.285 72.495 -19.217 1.00 33.27 +ATOM 632 N PRO A 84 23.476 69.604 -17.357 1.00 31.47 +ATOM 633 CA PRO A 84 24.094 68.370 -16.921 1.00 30.69 +ATOM 634 C PRO A 84 23.235 67.208 -17.192 1.00 30.90 +ATOM 635 O PRO A 84 23.740 66.259 -17.733 1.00 32.14 +ATOM 636 CB PRO A 84 24.305 68.597 -15.458 1.00 31.44 +ATOM 637 CG PRO A 84 24.748 70.155 -15.443 1.00 30.69 +ATOM 638 CD PRO A 84 23.703 70.712 -16.399 1.00 32.64 +ATOM 639 N SER A 85 21.940 67.289 -16.909 1.00 30.74 +ATOM 640 CA SER A 85 20.986 66.254 -17.312 1.00 30.68 +ATOM 641 C SER A 85 21.299 65.585 -18.671 1.00 29.82 +ATOM 642 O SER A 85 21.387 64.336 -18.758 1.00 29.59 +ATOM 643 CB SER A 85 19.586 66.850 -17.402 1.00 31.56 +ATOM 644 OG SER A 85 19.367 67.736 -16.333 1.00 34.84 +ATOM 645 N GLN A 86 21.439 66.414 -19.717 1.00 27.94 +ATOM 646 CA GLN A 86 21.732 65.966 -21.084 1.00 26.08 +ATOM 647 C GLN A 86 23.091 65.288 -21.160 1.00 26.67 +ATOM 648 O GLN A 86 23.608 64.988 -22.240 1.00 28.23 +ATOM 649 CB GLN A 86 21.691 67.140 -22.047 1.00 25.17 +ATOM 650 CG GLN A 86 20.319 67.829 -22.172 1.00 20.93 +ATOM 651 CD GLN A 86 20.368 69.002 -23.076 1.00 21.62 +ATOM 652 OE1 GLN A 86 21.401 69.744 -23.136 1.00 23.80 +ATOM 653 NE2 GLN A 86 19.287 69.208 -23.820 1.00 23.26 +ATOM 654 N THR A 87 23.683 64.999 -20.023 1.00 26.64 +ATOM 655 CA THR A 87 25.012 64.384 -20.074 1.00 25.84 +ATOM 656 C THR A 87 24.914 62.912 -20.298 1.00 24.76 +ATOM 657 O THR A 87 24.318 62.224 -19.474 1.00 24.67 +ATOM 658 CB THR A 87 25.758 64.614 -18.804 1.00 25.33 +ATOM 659 OG1 THR A 87 26.164 65.997 -18.742 1.00 28.64 +ATOM 660 CG2 THR A 87 26.982 63.731 -18.783 1.00 27.86 +ATOM 661 N SER A 88 25.501 62.395 -21.391 1.00 24.36 +ATOM 662 CA SER A 88 25.407 60.952 -21.684 1.00 21.73 +ATOM 663 C SER A 88 26.274 60.418 -22.863 1.00 22.18 +ATOM 664 O SER A 88 27.319 61.007 -23.207 1.00 19.63 +ATOM 665 CB SER A 88 23.940 60.567 -21.884 1.00 20.91 +ATOM 666 OG SER A 88 23.838 59.253 -22.405 1.00 24.54 +ATOM 667 N VAL A 89 25.808 59.310 -23.478 1.00 21.23 +ATOM 668 CA VAL A 89 26.430 58.712 -24.647 1.00 20.48 +ATOM 669 C VAL A 89 25.371 58.628 -25.771 1.00 20.61 +ATOM 670 O VAL A 89 24.345 57.912 -25.598 1.00 19.43 +ATOM 671 CB VAL A 89 26.952 57.283 -24.320 1.00 19.60 +ATOM 672 CG1 VAL A 89 27.430 56.704 -25.530 1.00 22.57 +ATOM 673 CG2 VAL A 89 28.099 57.282 -23.399 1.00 17.69 +ATOM 674 N TYR A 90 25.614 59.411 -26.856 1.00 20.59 +ATOM 675 CA TYR A 90 24.821 59.476 -28.078 1.00 19.75 +ATOM 676 C TYR A 90 25.227 58.495 -29.234 1.00 19.70 +ATOM 677 O TYR A 90 26.435 58.282 -29.492 1.00 20.90 +ATOM 678 CB TYR A 90 24.762 60.934 -28.553 1.00 21.37 +ATOM 679 CG TYR A 90 24.112 61.839 -27.490 1.00 20.56 +ATOM 680 CD1 TYR A 90 24.860 62.303 -26.407 1.00 19.91 +ATOM 681 CD2 TYR A 90 22.802 62.251 -27.588 1.00 16.94 +ATOM 682 CE1 TYR A 90 24.305 63.093 -25.447 1.00 17.31 +ATOM 683 CE2 TYR A 90 22.245 63.063 -26.606 1.00 12.46 +ATOM 684 CZ TYR A 90 22.998 63.423 -25.533 1.00 17.07 +ATOM 685 OH TYR A 90 22.497 64.165 -24.526 1.00 18.29 +ATOM 686 N PHE A 91 24.268 57.943 -29.983 1.00 18.99 +ATOM 687 CA PHE A 91 24.676 56.971 -31.084 1.00 18.42 +ATOM 688 C PHE A 91 23.810 57.255 -32.288 1.00 17.15 +ATOM 689 O PHE A 91 22.624 57.554 -32.137 1.00 16.37 +ATOM 690 CB PHE A 91 24.418 55.526 -30.739 1.00 16.98 +ATOM 691 CG PHE A 91 25.403 54.914 -29.845 1.00 16.49 +ATOM 692 CD1 PHE A 91 26.490 54.188 -30.362 1.00 19.19 +ATOM 693 CD2 PHE A 91 25.190 54.910 -28.510 1.00 17.43 +ATOM 694 CE1 PHE A 91 27.372 53.597 -29.593 1.00 15.02 +ATOM 695 CE2 PHE A 91 26.066 54.366 -27.712 1.00 15.69 +ATOM 696 CZ PHE A 91 27.241 53.687 -28.268 1.00 17.74 +ATOM 697 N CYS A 92 24.399 57.129 -33.464 1.00 16.41 +ATOM 698 CA CYS A 92 23.771 57.517 -34.705 1.00 16.96 +ATOM 699 C CYS A 92 23.599 56.269 -35.504 1.00 15.72 +ATOM 700 O CYS A 92 24.488 55.435 -35.526 1.00 16.29 +ATOM 701 CB CYS A 92 24.678 58.472 -35.489 1.00 18.61 +ATOM 702 SG CYS A 92 23.944 59.212 -37.011 1.00 23.63 +ATOM 703 N ALA A 93 22.458 56.140 -36.165 1.00 13.99 +ATOM 704 CA ALA A 93 22.243 55.027 -37.068 1.00 11.57 +ATOM 705 C ALA A 93 21.548 55.415 -38.349 1.00 12.39 +ATOM 706 O ALA A 93 20.745 56.401 -38.424 1.00 11.49 +ATOM 707 CB ALA A 93 21.489 53.930 -36.413 1.00 10.15 +ATOM 708 N SER A 94 21.759 54.539 -39.329 1.00 12.18 +ATOM 709 CA SER A 94 21.044 54.576 -40.607 1.00 9.60 +ATOM 710 C SER A 94 20.648 53.183 -40.926 1.00 9.12 +ATOM 711 O SER A 94 21.406 52.166 -40.720 1.00 6.58 +ATOM 712 CB SER A 94 22.023 55.019 -41.649 1.00 7.65 +ATOM 713 OG SER A 94 23.207 54.268 -41.355 1.00 12.05 +ATOM 714 N GLY A 95 19.505 53.169 -41.543 1.00 11.63 +ATOM 715 CA GLY A 95 18.600 52.030 -41.608 1.00 12.49 +ATOM 716 C GLY A 95 17.878 52.015 -42.984 1.00 14.87 +ATOM 717 O GLY A 95 17.472 53.076 -43.480 1.00 14.59 +ATOM 718 N GLY A 96 17.720 50.808 -43.601 1.00 15.93 +ATOM 719 CA GLY A 96 17.256 50.745 -45.014 1.00 16.18 +ATOM 720 C GLY A 96 17.464 49.438 -45.734 1.00 17.00 +ATOM 721 O GLY A 96 18.383 48.692 -45.438 1.00 17.51 +ATOM 722 N GLY A 97 16.588 49.132 -46.678 1.00 18.28 +ATOM 723 CA GLY A 97 16.631 47.827 -47.309 1.00 17.77 +ATOM 724 C GLY A 97 17.089 46.726 -46.412 1.00 18.83 +ATOM 725 O GLY A 97 17.969 46.009 -46.752 1.00 20.47 +ATOM 726 N GLY A 98 16.462 46.553 -45.261 1.00 21.86 +ATOM 727 CA GLY A 98 16.840 45.474 -44.308 1.00 23.33 +ATOM 728 C GLY A 98 18.162 45.786 -43.608 1.00 25.81 +ATOM 729 O GLY A 98 19.022 44.886 -43.439 1.00 25.35 +ATOM 730 N THR A 99 18.368 47.057 -43.204 1.00 24.75 +ATOM 731 CA THR A 99 19.680 47.437 -42.682 1.00 25.00 +ATOM 732 C THR A 99 19.548 48.550 -41.602 1.00 24.87 +ATOM 733 O THR A 99 18.457 49.170 -41.491 1.00 24.41 +ATOM 734 CB THR A 99 20.609 47.780 -43.897 1.00 26.72 +ATOM 735 OG1 THR A 99 20.607 46.656 -44.794 1.00 29.51 +ATOM 736 CG2 THR A 99 22.060 48.119 -43.519 1.00 24.08 +ATOM 737 N LEU A 100 20.603 48.685 -40.770 1.00 22.07 +ATOM 738 CA LEU A 100 20.668 49.552 -39.620 1.00 21.67 +ATOM 739 C LEU A 100 22.149 49.677 -39.220 1.00 22.92 +ATOM 740 O LEU A 100 22.780 48.691 -38.892 1.00 22.85 +ATOM 741 CB LEU A 100 19.827 49.030 -38.442 1.00 22.58 +ATOM 742 CG LEU A 100 19.595 49.844 -37.168 1.00 21.21 +ATOM 743 CD1 LEU A 100 19.535 51.364 -37.409 1.00 25.83 +ATOM 744 CD2 LEU A 100 18.396 49.373 -36.361 1.00 20.40 +ATOM 745 N TYR A 101 22.715 50.878 -39.273 1.00 21.83 +ATOM 746 CA TYR A 101 24.121 50.939 -38.988 1.00 21.69 +ATOM 747 C TYR A 101 24.314 51.712 -37.736 1.00 20.75 +ATOM 748 O TYR A 101 23.656 52.703 -37.532 1.00 19.76 +ATOM 749 CB TYR A 101 24.890 51.480 -40.186 1.00 22.03 +ATOM 750 CG TYR A 101 25.320 50.372 -41.087 1.00 22.85 +ATOM 751 CD1 TYR A 101 25.923 50.635 -42.288 1.00 25.76 +ATOM 752 CD2 TYR A 101 25.099 49.037 -40.731 1.00 28.10 +ATOM 753 CE1 TYR A 101 26.322 49.615 -43.147 1.00 29.14 +ATOM 754 CE2 TYR A 101 25.478 47.958 -41.570 1.00 27.04 +ATOM 755 CZ TYR A 101 26.097 48.266 -42.799 1.00 28.81 +ATOM 756 OH TYR A 101 26.508 47.282 -43.689 1.00 25.17 +ATOM 757 N PHE A 108 25.796 51.509 -36.846 1.00 23.14 +ATOM 758 CA PHE A 108 25.593 52.538 -35.802 1.00 22.74 +ATOM 759 C PHE A 108 26.853 53.325 -35.788 1.00 23.97 +ATOM 760 O PHE A 108 27.890 52.816 -36.196 1.00 25.37 +ATOM 761 CB PHE A 108 25.475 51.881 -34.427 1.00 22.25 +ATOM 762 CG PHE A 108 24.058 51.459 -34.040 1.00 16.70 +ATOM 763 CD1 PHE A 108 23.678 50.130 -34.142 1.00 15.08 +ATOM 764 CD2 PHE A 108 23.131 52.378 -33.574 1.00 18.12 +ATOM 765 CE1 PHE A 108 22.438 49.732 -33.768 1.00 16.12 +ATOM 766 CE2 PHE A 108 21.855 51.997 -33.209 1.00 7.42 +ATOM 767 CZ PHE A 108 21.483 50.736 -33.298 1.00 12.82 +ATOM 768 N GLY A 109 26.807 54.533 -35.273 1.00 23.99 +ATOM 769 CA GLY A 109 28.025 55.292 -35.101 1.00 24.15 +ATOM 770 C GLY A 109 28.791 54.785 -33.905 1.00 24.01 +ATOM 771 O GLY A 109 28.454 53.768 -33.315 1.00 23.80 +ATOM 772 N ALA A 110 29.861 55.467 -33.547 1.00 25.49 +ATOM 773 CA ALA A 110 30.728 54.861 -32.550 1.00 25.77 +ATOM 774 C ALA A 110 30.348 55.522 -31.280 1.00 26.56 +ATOM 775 O ALA A 110 30.881 55.249 -30.243 1.00 28.13 +ATOM 776 CB ALA A 110 32.212 55.059 -32.896 1.00 26.23 +ATOM 777 N GLY A 111 29.351 56.381 -31.346 1.00 27.71 +ATOM 778 CA GLY A 111 28.863 56.987 -30.135 1.00 27.86 +ATOM 779 C GLY A 111 29.637 58.278 -29.814 1.00 27.73 +ATOM 780 O GLY A 111 30.829 58.413 -30.117 1.00 26.03 +ATOM 781 N THR A 112 28.935 59.222 -29.182 1.00 28.75 +ATOM 782 CA THR A 112 29.537 60.467 -28.644 1.00 28.28 +ATOM 783 C THR A 112 29.319 60.549 -27.147 1.00 28.92 +ATOM 784 O THR A 112 28.196 60.439 -26.702 1.00 30.00 +ATOM 785 CB THR A 112 28.947 61.626 -29.319 1.00 28.48 +ATOM 786 OG1 THR A 112 29.185 61.457 -30.712 1.00 28.68 +ATOM 787 CG2 THR A 112 29.594 62.918 -28.838 1.00 31.20 +ATOM 788 N ARG A 113 30.403 60.636 -26.377 1.00 30.74 +ATOM 789 CA ARG A 113 30.387 60.678 -24.924 1.00 32.03 +ATOM 790 C ARG A 113 30.446 62.132 -24.544 1.00 31.11 +ATOM 791 O ARG A 113 31.453 62.776 -24.809 1.00 32.54 +ATOM 792 CB ARG A 113 31.630 59.986 -24.374 1.00 32.00 +ATOM 793 CG ARG A 113 31.649 58.473 -24.550 1.00 35.71 +ATOM 794 CD ARG A 113 32.988 57.842 -24.112 1.00 37.55 +ATOM 795 NE ARG A 113 33.135 56.454 -24.554 1.00 44.07 +ATOM 796 CZ ARG A 113 34.213 55.711 -24.329 1.00 48.18 +ATOM 797 NH1 ARG A 113 34.232 54.447 -24.748 1.00 49.96 +ATOM 798 NH2 ARG A 113 35.280 56.233 -23.702 1.00 51.15 +ATOM 799 N LEU A 114 29.386 62.644 -23.908 1.00 30.65 +ATOM 800 CA LEU A 114 29.223 64.073 -23.619 1.00 29.44 +ATOM 801 C LEU A 114 29.274 64.390 -22.127 1.00 29.99 +ATOM 802 O LEU A 114 29.050 63.498 -21.318 1.00 29.03 +ATOM 803 CB LEU A 114 27.924 64.575 -24.216 1.00 29.38 +ATOM 804 CG LEU A 114 27.736 66.059 -23.995 1.00 27.56 +ATOM 805 CD1 LEU A 114 28.957 66.681 -24.544 1.00 27.56 +ATOM 806 CD2 LEU A 114 26.492 66.543 -24.706 1.00 25.50 +ATOM 807 N SER A 115 29.539 65.670 -21.765 1.00 30.00 +ATOM 808 CA SER A 115 29.621 66.072 -20.353 1.00 27.94 +ATOM 809 C SER A 115 29.199 67.512 -20.170 1.00 27.64 +ATOM 810 O SER A 115 29.829 68.465 -20.669 1.00 25.16 +ATOM 811 CB SER A 115 31.035 65.824 -19.800 1.00 27.42 +ATOM 812 OG SER A 115 31.646 64.723 -20.470 1.00 27.25 +ATOM 813 N VAL A 116 28.123 67.651 -19.401 1.00 28.68 +ATOM 814 CA VAL A 116 27.453 68.912 -19.238 1.00 29.51 +ATOM 815 C VAL A 116 27.605 69.348 -17.817 1.00 30.12 +ATOM 816 O VAL A 116 26.847 68.922 -16.934 1.00 30.98 +ATOM 817 CB VAL A 116 25.946 68.867 -19.510 1.00 29.62 +ATOM 818 CG1 VAL A 116 25.479 70.293 -19.652 1.00 29.79 +ATOM 819 CG2 VAL A 116 25.636 68.102 -20.793 1.00 30.72 +ATOM 820 N LEU A 117 28.600 70.205 -17.611 1.00 30.29 +ATOM 821 CA LEU A 117 29.021 70.664 -16.285 1.00 30.02 +ATOM 822 C LEU A 117 28.991 72.211 -16.238 1.00 31.55 +ATOM 823 O LEU A 117 28.115 72.739 -15.535 1.00 32.99 +ATOM 824 CB LEU A 117 30.402 70.080 -15.927 1.00 27.75 +ATOM 825 CG LEU A 117 31.582 70.437 -16.806 1.00 25.62 +ATOM 826 CD1 LEU A 117 32.102 71.840 -16.433 1.00 25.56 +ATOM 827 CD2 LEU A 117 32.699 69.428 -16.689 1.00 25.18 +ATOM 828 OXT LEU A 117 29.765 72.971 -16.897 1.00 32.42 +ATOM 830 N SER B 2 -12.922 87.868 -57.323 1.00 49.46 +ATOM 831 CA SER B 2 -11.806 87.540 -56.402 1.00 48.79 +ATOM 832 C SER B 2 -12.055 86.351 -55.422 1.00 49.31 +ATOM 833 O SER B 2 -13.190 85.844 -55.322 1.00 48.83 +ATOM 834 CB SER B 2 -11.469 88.790 -55.623 1.00 48.77 +ATOM 835 OG SER B 2 -10.170 88.647 -55.125 1.00 48.31 +ATOM 836 N GLN B 3 -10.986 85.888 -54.740 1.00 49.19 +ATOM 837 CA GLN B 3 -11.064 84.920 -53.596 1.00 48.86 +ATOM 838 C GLN B 3 -11.487 85.698 -52.298 1.00 49.55 +ATOM 839 O GLN B 3 -10.695 86.513 -51.788 1.00 50.05 +ATOM 840 CB GLN B 3 -9.707 84.192 -53.388 1.00 48.33 +ATOM 841 CG GLN B 3 -9.746 82.913 -52.500 1.00 47.69 +ATOM 842 CD GLN B 3 -8.367 82.248 -52.242 1.00 46.58 +ATOM 843 OE1 GLN B 3 -8.265 81.026 -52.113 1.00 42.58 +ATOM 844 NE2 GLN B 3 -7.321 83.060 -52.145 1.00 42.62 +ATOM 845 N PRO B 4 -12.730 85.463 -51.772 1.00 49.48 +ATOM 846 CA PRO B 4 -13.194 86.135 -50.554 1.00 49.75 +ATOM 847 C PRO B 4 -12.220 85.975 -49.369 1.00 49.79 +ATOM 848 O PRO B 4 -11.565 84.909 -49.257 1.00 50.72 +ATOM 849 CB PRO B 4 -14.531 85.438 -50.253 1.00 49.38 +ATOM 850 CG PRO B 4 -14.546 84.264 -51.047 1.00 49.06 +ATOM 851 CD PRO B 4 -13.771 84.553 -52.267 1.00 49.45 +ATOM 852 N ASP B 5 -12.093 87.039 -48.555 1.00 48.69 +ATOM 853 CA ASP B 5 -11.260 87.080 -47.343 1.00 47.45 +ATOM 854 C ASP B 5 -11.474 85.845 -46.457 1.00 47.10 +ATOM 855 O ASP B 5 -12.635 85.374 -46.332 1.00 48.05 +ATOM 856 CB ASP B 5 -11.551 88.375 -46.572 1.00 48.22 +ATOM 857 CG ASP B 5 -10.393 89.390 -46.650 1.00 47.87 +ATOM 858 OD1 ASP B 5 -10.500 90.526 -46.098 1.00 46.94 +ATOM 859 OD2 ASP B 5 -9.356 89.014 -47.235 1.00 47.90 +ATOM 860 N PRO B 6 -10.389 85.287 -45.865 1.00 45.35 +ATOM 861 CA PRO B 6 -10.480 83.963 -45.209 1.00 44.40 +ATOM 862 C PRO B 6 -11.416 84.024 -44.032 1.00 43.68 +ATOM 863 O PRO B 6 -11.791 85.140 -43.617 1.00 43.26 +ATOM 864 CB PRO B 6 -9.066 83.745 -44.672 1.00 44.87 +ATOM 865 CG PRO B 6 -8.463 85.182 -44.538 1.00 45.39 +ATOM 866 CD PRO B 6 -9.042 85.878 -45.734 1.00 45.51 +ATOM 867 N MET B 7 -11.766 82.859 -43.482 1.00 43.29 +ATOM 868 CA MET B 7 -12.558 82.791 -42.235 1.00 43.42 +ATOM 869 C MET B 7 -11.817 82.205 -41.022 1.00 41.64 +ATOM 870 O MET B 7 -11.003 81.338 -41.176 1.00 41.74 +ATOM 871 CB MET B 7 -13.867 82.057 -42.472 1.00 43.12 +ATOM 872 CG MET B 7 -14.881 82.876 -43.309 1.00 44.63 +ATOM 873 SD MET B 7 -16.391 82.001 -43.780 1.00 46.00 +ATOM 874 CE MET B 7 -16.086 81.536 -45.474 1.00 45.38 +ATOM 875 N PRO B 8 -12.075 82.739 -39.824 1.00 40.58 +ATOM 876 CA PRO B 8 -11.602 82.269 -38.537 1.00 39.41 +ATOM 877 C PRO B 8 -11.354 80.759 -38.486 1.00 39.14 +ATOM 878 O PRO B 8 -10.205 80.297 -38.461 1.00 35.97 +ATOM 879 CB PRO B 8 -12.769 82.608 -37.614 1.00 40.15 +ATOM 880 CG PRO B 8 -13.805 83.511 -38.512 1.00 41.93 +ATOM 881 CD PRO B 8 -12.897 83.954 -39.673 1.00 40.17 +ATOM 882 N ASP B 9 -12.459 80.012 -38.473 1.00 37.97 +ATOM 883 CA ASP B 9 -12.404 78.567 -38.416 1.00 37.87 +ATOM 884 C ASP B 9 -12.072 78.072 -39.838 1.00 35.74 +ATOM 885 O ASP B 9 -12.058 76.906 -40.113 1.00 36.24 +ATOM 886 CB ASP B 9 -13.761 78.077 -37.934 1.00 37.93 +ATOM 887 CG ASP B 9 -14.883 78.722 -38.711 1.00 41.67 +ATOM 888 OD1 ASP B 9 -15.393 79.807 -38.263 1.00 38.95 +ATOM 889 OD2 ASP B 9 -15.217 78.135 -39.790 1.00 43.48 +ATOM 890 N ASP B 10 -11.808 78.983 -40.757 1.00 34.01 +ATOM 891 CA ASP B 10 -11.432 78.587 -42.104 1.00 31.00 +ATOM 892 C ASP B 10 -9.941 78.590 -42.281 1.00 28.13 +ATOM 893 O ASP B 10 -9.442 78.366 -43.405 1.00 27.56 +ATOM 894 CB ASP B 10 -12.089 79.467 -43.162 1.00 31.03 +ATOM 895 CG ASP B 10 -13.537 79.031 -43.497 1.00 34.41 +ATOM 896 OD1 ASP B 10 -14.481 79.227 -42.651 1.00 34.30 +ATOM 897 OD2 ASP B 10 -13.741 78.495 -44.632 1.00 35.04 +ATOM 898 N LEU B 11 -9.251 78.865 -41.178 1.00 25.86 +ATOM 899 CA LEU B 11 -7.741 78.964 -41.092 1.00 23.56 +ATOM 900 C LEU B 11 -7.166 77.868 -40.181 1.00 23.57 +ATOM 901 O LEU B 11 -7.882 77.367 -39.268 1.00 26.01 +ATOM 902 CB LEU B 11 -7.290 80.355 -40.609 1.00 20.63 +ATOM 903 CG LEU B 11 -7.653 81.528 -41.534 1.00 18.00 +ATOM 904 CD1 LEU B 11 -7.544 82.846 -40.865 1.00 12.99 +ATOM 905 CD2 LEU B 11 -6.781 81.594 -42.784 1.00 13.84 +ATOM 906 N HIS B 12 -5.936 77.438 -40.442 1.00 21.48 +ATOM 907 CA HIS B 12 -5.348 76.332 -39.727 1.00 20.33 +ATOM 908 C HIS B 12 -4.675 76.904 -38.512 1.00 21.48 +ATOM 909 O HIS B 12 -4.085 78.055 -38.515 1.00 25.05 +ATOM 910 CB HIS B 12 -4.281 75.644 -40.576 1.00 20.41 +ATOM 911 CG HIS B 12 -4.804 74.672 -41.605 1.00 17.84 +ATOM 912 ND1 HIS B 12 -3.961 73.932 -42.413 1.00 16.88 +ATOM 913 CD2 HIS B 12 -6.056 74.271 -41.914 1.00 14.19 +ATOM 914 CE1 HIS B 12 -4.680 73.127 -43.182 1.00 19.53 +ATOM 915 NE2 HIS B 12 -5.958 73.341 -42.930 1.00 11.77 +ATOM 916 N LYS B 13 -4.684 76.094 -37.478 1.00 19.87 +ATOM 917 CA LYS B 13 -4.274 76.539 -36.217 1.00 15.64 +ATOM 918 C LYS B 13 -3.105 75.722 -35.836 1.00 14.91 +ATOM 919 O LYS B 13 -3.162 74.456 -35.690 1.00 12.68 +ATOM 920 CB LYS B 13 -5.357 76.258 -35.218 1.00 16.55 +ATOM 921 CG LYS B 13 -6.629 77.068 -35.451 1.00 18.23 +ATOM 922 CD LYS B 13 -7.676 76.703 -34.429 1.00 17.83 +ATOM 923 CE LYS B 13 -9.096 77.253 -34.794 1.00 17.38 +ATOM 924 NZ LYS B 13 -9.703 76.685 -36.027 1.00 19.74 +ATOM 925 N SER B 14 -2.080 76.493 -35.533 1.00 9.93 +ATOM 926 CA SER B 14 -0.873 76.010 -34.961 1.00 7.98 +ATOM 927 C SER B 14 -1.060 75.122 -33.772 1.00 8.16 +ATOM 928 O SER B 14 -0.506 74.034 -33.780 1.00 7.79 +ATOM 929 CB SER B 14 -0.015 77.203 -34.554 1.00 7.92 +ATOM 930 OG SER B 14 1.229 76.758 -34.063 1.00 11.22 +ATOM 931 N SER B 15 -1.772 75.606 -32.717 1.00 9.50 +ATOM 932 CA SER B 15 -2.182 74.794 -31.569 1.00 8.75 +ATOM 933 C SER B 15 -2.690 73.367 -31.957 1.00 7.50 +ATOM 934 O SER B 15 -2.784 72.491 -31.119 1.00 2.00 +ATOM 935 CB SER B 15 -3.361 75.457 -30.840 1.00 10.06 +ATOM 936 OG SER B 15 -4.501 75.523 -31.686 1.00 11.48 +ATOM 937 N GLU B 16 -3.118 73.202 -33.202 1.00 8.28 +ATOM 938 CA GLU B 16 -3.663 71.873 -33.584 1.00 8.32 +ATOM 939 C GLU B 16 -2.693 70.973 -34.283 1.00 7.34 +ATOM 940 O GLU B 16 -3.077 69.906 -34.819 1.00 9.72 +ATOM 941 CB GLU B 16 -4.940 71.972 -34.384 1.00 6.90 +ATOM 942 CG GLU B 16 -6.110 72.774 -33.611 1.00 13.03 +ATOM 943 CD GLU B 16 -7.082 73.426 -34.592 1.00 15.44 +ATOM 944 OE1 GLU B 16 -8.246 73.802 -34.204 1.00 14.49 +ATOM 945 OE2 GLU B 16 -6.693 73.489 -35.802 1.00 15.33 +ATOM 946 N PHE B 17 -1.447 71.346 -34.309 1.00 5.54 +ATOM 947 CA PHE B 17 -0.477 70.537 -35.005 1.00 8.01 +ATOM 948 C PHE B 17 0.634 70.002 -34.046 1.00 8.60 +ATOM 949 O PHE B 17 1.639 70.697 -33.698 1.00 10.83 +ATOM 950 CB PHE B 17 0.093 71.335 -36.173 1.00 9.38 +ATOM 951 CG PHE B 17 1.388 70.796 -36.738 1.00 8.94 +ATOM 952 CD1 PHE B 17 1.406 69.702 -37.581 1.00 8.04 +ATOM 953 CD2 PHE B 17 2.592 71.437 -36.481 1.00 13.11 +ATOM 954 CE1 PHE B 17 2.597 69.272 -38.139 1.00 3.89 +ATOM 955 CE2 PHE B 17 3.797 70.956 -37.026 1.00 4.66 +ATOM 956 CZ PHE B 17 3.789 69.927 -37.838 1.00 6.54 +ATOM 957 N THR B 18 0.463 68.752 -33.636 1.00 5.37 +ATOM 958 CA THR B 18 1.315 68.198 -32.667 1.00 5.33 +ATOM 959 C THR B 18 2.629 67.818 -33.297 1.00 4.69 +ATOM 960 O THR B 18 3.511 67.445 -32.597 1.00 4.77 +ATOM 961 CB THR B 18 0.720 66.955 -32.010 1.00 6.54 +ATOM 962 OG1 THR B 18 1.465 65.775 -32.431 1.00 3.09 +ATOM 963 CG2 THR B 18 -0.787 66.747 -32.453 1.00 6.57 +ATOM 964 N GLY B 19 2.715 68.028 -34.598 1.00 5.78 +ATOM 965 CA GLY B 19 3.820 67.641 -35.507 1.00 6.84 +ATOM 966 C GLY B 19 5.073 68.363 -35.118 1.00 8.48 +ATOM 967 O GLY B 19 5.154 68.776 -33.959 1.00 10.21 +ATOM 968 N THR B 20 6.004 68.575 -36.076 1.00 8.52 +ATOM 969 CA THR B 20 7.187 69.354 -35.838 1.00 6.10 +ATOM 970 C THR B 20 7.286 70.595 -36.787 1.00 4.47 +ATOM 971 O THR B 20 7.777 70.493 -37.870 1.00 7.92 +ATOM 972 CB THR B 20 8.422 68.486 -36.181 1.00 7.30 +ATOM 973 OG1 THR B 20 8.455 67.268 -35.411 1.00 4.45 +ATOM 974 CG2 THR B 20 9.736 69.308 -35.881 1.00 5.58 +ATOM 975 N MET B 21 6.923 71.806 -36.425 1.00 7.84 +ATOM 976 CA MET B 21 6.991 72.951 -37.374 1.00 6.25 +ATOM 977 C MET B 21 8.347 73.215 -38.035 1.00 6.67 +ATOM 978 O MET B 21 8.460 74.145 -38.823 1.00 9.47 +ATOM 979 CB MET B 21 6.533 74.221 -36.666 1.00 9.03 +ATOM 980 CG MET B 21 6.240 75.448 -37.531 1.00 2.99 +ATOM 981 SD MET B 21 4.679 75.068 -38.286 1.00 12.32 +ATOM 982 CE MET B 21 3.576 75.454 -36.948 1.00 2.00 +ATOM 983 N GLY B 22 9.354 72.348 -37.848 1.00 5.67 +ATOM 984 CA GLY B 22 10.657 72.569 -38.394 1.00 5.46 +ATOM 985 C GLY B 22 10.691 72.137 -39.819 1.00 5.45 +ATOM 986 O GLY B 22 11.374 72.766 -40.666 1.00 4.30 +ATOM 987 N ASN B 23 9.894 71.108 -40.152 1.00 4.03 +ATOM 988 CA ASN B 23 9.755 70.722 -41.544 1.00 2.32 +ATOM 989 C ASN B 23 9.094 71.790 -42.450 1.00 3.97 +ATOM 990 O ASN B 23 9.135 71.699 -43.717 1.00 4.25 +ATOM 991 CB ASN B 23 8.988 69.480 -41.632 1.00 3.48 +ATOM 992 CG ASN B 23 9.503 68.445 -40.683 1.00 4.51 +ATOM 993 OD1 ASN B 23 8.951 67.398 -40.603 1.00 2.00 +ATOM 994 ND2 ASN B 23 10.684 68.724 -40.048 1.00 8.89 +ATOM 995 N MET B 24 8.413 72.746 -41.824 1.00 4.15 +ATOM 996 CA MET B 24 7.869 73.871 -42.604 1.00 6.07 +ATOM 997 C MET B 24 8.935 74.946 -42.606 1.00 8.10 +ATOM 998 O MET B 24 9.056 75.652 -43.569 1.00 11.97 +ATOM 999 CB MET B 24 6.585 74.375 -41.946 1.00 5.93 +ATOM 1000 CG MET B 24 6.282 75.875 -42.155 1.00 6.16 +ATOM 1001 SD MET B 24 5.399 76.020 -43.732 1.00 11.88 +ATOM 1002 CE MET B 24 4.033 74.884 -43.653 1.00 12.63 +ATOM 1003 N LYS B 25 9.591 75.196 -41.477 1.00 9.51 +ATOM 1004 CA LYS B 25 10.632 76.225 -41.474 1.00 12.64 +ATOM 1005 C LYS B 25 11.555 75.823 -42.623 1.00 12.16 +ATOM 1006 O LYS B 25 11.972 76.666 -43.399 1.00 10.17 +ATOM 1007 CB LYS B 25 11.449 76.210 -40.172 1.00 11.58 +ATOM 1008 CG LYS B 25 12.314 77.417 -39.928 1.00 13.23 +ATOM 1009 CD LYS B 25 13.033 77.369 -38.536 1.00 12.03 +ATOM 1010 CE LYS B 25 14.389 78.062 -38.522 1.00 11.09 +ATOM 1011 NZ LYS B 25 14.975 78.650 -37.246 1.00 9.14 +ATOM 1012 N TYR B 26 11.729 74.508 -42.790 1.00 12.78 +ATOM 1013 CA TYR B 26 12.779 73.942 -43.671 1.00 13.08 +ATOM 1014 C TYR B 26 12.727 74.501 -45.052 1.00 14.82 +ATOM 1015 O TYR B 26 13.768 74.870 -45.606 1.00 16.26 +ATOM 1016 CB TYR B 26 12.662 72.412 -43.825 1.00 15.17 +ATOM 1017 CG TYR B 26 13.626 71.883 -44.844 1.00 16.72 +ATOM 1018 CD1 TYR B 26 14.993 72.051 -44.706 1.00 16.69 +ATOM 1019 CD2 TYR B 26 13.154 71.284 -45.989 1.00 22.97 +ATOM 1020 CE1 TYR B 26 15.922 71.599 -45.696 1.00 17.03 +ATOM 1021 CE2 TYR B 26 14.042 70.807 -46.984 1.00 21.75 +ATOM 1022 CZ TYR B 26 15.423 71.017 -46.822 1.00 20.28 +ATOM 1023 OH TYR B 26 16.212 70.601 -47.826 1.00 22.50 +ATOM 1024 N LEU B 27 11.513 74.577 -45.606 1.00 15.13 +ATOM 1025 CA LEU B 27 11.258 74.998 -46.969 1.00 11.75 +ATOM 1026 C LEU B 27 11.462 76.511 -47.238 1.00 12.61 +ATOM 1027 O LEU B 27 11.363 76.924 -48.416 1.00 13.55 +ATOM 1028 CB LEU B 27 9.793 74.655 -47.240 1.00 11.96 +ATOM 1029 CG LEU B 27 9.249 73.293 -46.797 1.00 10.71 +ATOM 1030 CD1 LEU B 27 7.846 73.236 -47.184 1.00 8.09 +ATOM 1031 CD2 LEU B 27 10.048 72.234 -47.482 1.00 10.20 +ATOM 1032 N TYR B 28 11.605 77.351 -46.192 1.00 10.51 +ATOM 1033 CA TYR B 28 11.910 78.786 -46.430 1.00 12.26 +ATOM 1034 C TYR B 28 13.061 79.521 -45.738 1.00 9.88 +ATOM 1035 O TYR B 28 13.247 80.680 -45.994 1.00 9.05 +ATOM 1036 CB TYR B 28 10.688 79.632 -46.251 1.00 12.47 +ATOM 1037 CG TYR B 28 9.486 79.043 -46.815 1.00 16.52 +ATOM 1038 CD1 TYR B 28 9.009 77.837 -46.342 1.00 17.14 +ATOM 1039 CD2 TYR B 28 8.708 79.739 -47.700 1.00 17.99 +ATOM 1040 CE1 TYR B 28 7.896 77.325 -46.807 1.00 19.39 +ATOM 1041 CE2 TYR B 28 7.536 79.196 -48.149 1.00 18.75 +ATOM 1042 CZ TYR B 28 7.138 78.013 -47.697 1.00 14.71 +ATOM 1043 OH TYR B 28 5.988 77.435 -48.151 1.00 18.96 +ATOM 1044 N ASP B 29 13.834 78.889 -44.865 1.00 11.42 +ATOM 1045 CA ASP B 29 15.039 79.582 -44.329 1.00 12.07 +ATOM 1046 C ASP B 29 16.120 79.506 -45.382 1.00 12.70 +ATOM 1047 O ASP B 29 16.874 78.462 -45.477 1.00 13.45 +ATOM 1048 CB ASP B 29 15.478 79.013 -42.972 1.00 12.05 +ATOM 1049 CG ASP B 29 16.523 79.893 -42.233 1.00 20.40 +ATOM 1050 OD1 ASP B 29 16.977 79.436 -41.118 1.00 25.56 +ATOM 1051 OD2 ASP B 29 16.891 81.035 -42.722 1.00 21.98 +ATOM 1052 N ASP B 30 16.145 80.510 -46.279 1.00 10.97 +ATOM 1053 CA ASP B 30 17.227 80.571 -47.304 1.00 12.51 +ATOM 1054 C ASP B 30 17.311 79.226 -48.096 1.00 13.06 +ATOM 1055 O ASP B 30 18.435 78.724 -48.297 1.00 12.50 +ATOM 1056 CB ASP B 30 18.607 80.840 -46.658 1.00 12.06 +ATOM 1057 CG ASP B 30 19.697 81.234 -47.696 1.00 17.11 +ATOM 1058 OD1 ASP B 30 19.489 82.195 -48.463 1.00 15.72 +ATOM 1059 OD2 ASP B 30 20.774 80.600 -47.724 1.00 14.13 +ATOM 1060 N HIS B 31 16.132 78.730 -48.546 1.00 9.50 +ATOM 1061 CA HIS B 31 15.966 77.483 -49.319 1.00 11.12 +ATOM 1062 C HIS B 31 15.071 77.866 -50.454 1.00 11.29 +ATOM 1063 O HIS B 31 13.974 78.366 -50.185 1.00 16.56 +ATOM 1064 CB HIS B 31 15.131 76.527 -48.447 1.00 9.99 +ATOM 1065 CG HIS B 31 14.696 75.288 -49.095 1.00 7.73 +ATOM 1066 ND1 HIS B 31 15.545 74.224 -49.295 1.00 2.00 +ATOM 1067 CD2 HIS B 31 13.465 74.898 -49.547 1.00 14.99 +ATOM 1068 CE1 HIS B 31 14.855 73.229 -49.825 1.00 11.39 +ATOM 1069 NE2 HIS B 31 13.587 73.591 -49.959 1.00 5.47 +ATOM 1070 N TYR B 32 15.557 77.760 -51.681 1.00 11.92 +ATOM 1071 CA TYR B 32 14.771 77.896 -52.927 1.00 12.20 +ATOM 1072 C TYR B 32 15.646 77.342 -54.070 1.00 12.61 +ATOM 1073 O TYR B 32 16.857 77.145 -53.874 1.00 10.79 +ATOM 1074 CB TYR B 32 14.534 79.343 -53.236 1.00 12.35 +ATOM 1075 CG TYR B 32 15.805 80.063 -53.151 1.00 12.45 +ATOM 1076 CD1 TYR B 32 16.803 79.780 -54.022 1.00 7.96 +ATOM 1077 CD2 TYR B 32 16.029 81.005 -52.146 1.00 10.10 +ATOM 1078 CE1 TYR B 32 18.015 80.430 -53.913 1.00 11.27 +ATOM 1079 CE2 TYR B 32 17.196 81.659 -52.046 1.00 11.49 +ATOM 1080 CZ TYR B 32 18.206 81.364 -52.904 1.00 13.57 +ATOM 1081 OH TYR B 32 19.445 81.985 -52.705 1.00 15.12 +ATOM 1082 N VAL B 33 15.053 77.207 -55.268 1.00 9.92 +ATOM 1083 CA VAL B 33 15.792 76.815 -56.413 1.00 7.41 +ATOM 1084 C VAL B 33 15.738 77.982 -57.313 1.00 9.49 +ATOM 1085 O VAL B 33 14.617 78.528 -57.530 1.00 7.51 +ATOM 1086 CB VAL B 33 15.069 75.631 -57.030 1.00 7.08 +ATOM 1087 CG1 VAL B 33 15.556 75.285 -58.414 1.00 2.45 +ATOM 1088 CG2 VAL B 33 15.150 74.529 -56.135 1.00 5.59 +ATOM 1089 N SER B 34 16.898 78.390 -57.879 1.00 8.50 +ATOM 1090 CA SER B 34 16.866 79.564 -58.721 1.00 9.28 +ATOM 1091 C SER B 34 17.727 79.393 -59.896 1.00 10.37 +ATOM 1092 O SER B 34 18.939 79.451 -59.788 1.00 14.13 +ATOM 1093 CB SER B 34 17.181 80.861 -58.005 1.00 10.40 +ATOM 1094 OG SER B 34 16.973 81.971 -58.909 1.00 9.49 +ATOM 1095 N ALA B 35 17.098 79.261 -61.062 1.00 11.32 +ATOM 1096 CA ALA B 35 17.828 79.044 -62.324 1.00 9.78 +ATOM 1097 C ALA B 35 17.370 80.112 -63.260 1.00 8.82 +ATOM 1098 O ALA B 35 16.275 80.511 -63.151 1.00 6.77 +ATOM 1099 CB ALA B 35 17.474 77.737 -62.932 1.00 9.96 +ATOM 1100 N THR B 36 18.220 80.489 -64.208 1.00 10.12 +ATOM 1101 CA THR B 36 18.011 81.657 -65.118 1.00 11.05 +ATOM 1102 C THR B 36 18.294 81.320 -66.544 1.00 12.61 +ATOM 1103 O THR B 36 19.354 80.861 -66.853 1.00 10.92 +ATOM 1104 CB THR B 36 18.942 82.743 -64.777 1.00 11.66 +ATOM 1105 OG1 THR B 36 18.747 82.955 -63.382 1.00 15.75 +ATOM 1106 CG2 THR B 36 18.594 84.074 -65.630 1.00 11.27 +ATOM 1107 N LYS B 37 17.296 81.531 -67.430 1.00 14.89 +ATOM 1108 CA LYS B 37 17.543 81.310 -68.814 1.00 13.99 +ATOM 1109 C LYS B 37 17.984 79.844 -68.958 1.00 14.22 +ATOM 1110 O LYS B 37 19.196 79.574 -69.047 1.00 11.92 +ATOM 1111 CB LYS B 37 18.653 82.324 -69.197 1.00 14.69 +ATOM 1112 CG LYS B 37 19.098 82.350 -70.666 1.00 14.92 +ATOM 1113 CD LYS B 37 20.481 83.023 -70.818 1.00 15.90 +ATOM 1114 CE LYS B 37 21.493 82.531 -69.826 1.00 18.89 +ATOM 1115 NZ LYS B 37 22.701 83.497 -70.086 1.00 25.94 +ATOM 1116 N VAL B 38 17.018 78.889 -68.941 1.00 14.33 +ATOM 1117 CA VAL B 38 17.333 77.460 -69.217 1.00 8.47 +ATOM 1118 C VAL B 38 16.156 76.741 -69.917 1.00 11.64 +ATOM 1119 O VAL B 38 15.036 77.291 -70.018 1.00 11.70 +ATOM 1120 CB VAL B 38 17.549 76.692 -67.969 1.00 9.41 +ATOM 1121 CG1 VAL B 38 18.761 77.135 -67.216 1.00 5.49 +ATOM 1122 CG2 VAL B 38 16.192 76.623 -66.976 1.00 3.34 +ATOM 1123 N LYS B 39 16.348 75.481 -70.341 1.00 8.26 +ATOM 1124 CA LYS B 39 15.260 74.869 -70.996 1.00 7.03 +ATOM 1125 C LYS B 39 15.158 73.459 -70.546 1.00 7.23 +ATOM 1126 O LYS B 39 16.188 72.769 -70.251 1.00 4.87 +ATOM 1127 CB LYS B 39 15.431 74.849 -72.513 1.00 8.92 +ATOM 1128 CG LYS B 39 14.042 74.528 -73.349 1.00 8.95 +ATOM 1129 CD LYS B 39 14.417 74.176 -74.848 1.00 5.73 +ATOM 1130 CE LYS B 39 15.312 75.405 -75.341 1.00 11.99 +ATOM 1131 NZ LYS B 39 15.446 75.446 -76.803 1.00 16.06 +ATOM 1132 N SER B 40 13.887 73.080 -70.432 1.00 4.91 +ATOM 1133 CA SER B 40 13.521 71.755 -69.977 1.00 6.31 +ATOM 1134 C SER B 40 14.456 70.798 -70.680 1.00 4.19 +ATOM 1135 O SER B 40 14.844 71.105 -71.730 1.00 7.46 +ATOM 1136 CB SER B 40 12.115 71.366 -70.441 1.00 3.16 +ATOM 1137 OG SER B 40 12.137 69.930 -70.572 1.00 4.42 +ATOM 1138 N VAL B 41 14.734 69.669 -70.124 1.00 4.68 +ATOM 1139 CA VAL B 41 15.584 68.637 -70.775 1.00 5.16 +ATOM 1140 C VAL B 41 15.081 67.212 -70.608 1.00 6.17 +ATOM 1141 O VAL B 41 15.809 66.230 -70.835 1.00 8.77 +ATOM 1142 CB VAL B 41 16.973 68.667 -70.217 1.00 3.62 +ATOM 1143 CG1 VAL B 41 17.543 70.203 -70.141 1.00 2.00 +ATOM 1144 CG2 VAL B 41 16.981 68.059 -68.909 1.00 2.37 +ATOM 1145 N ASP B 42 13.868 67.049 -70.145 1.00 7.39 +ATOM 1146 CA ASP B 42 13.306 65.666 -70.092 1.00 9.19 +ATOM 1147 C ASP B 42 11.941 65.741 -69.522 1.00 8.29 +ATOM 1148 O ASP B 42 11.325 66.848 -69.425 1.00 9.02 +ATOM 1149 CB ASP B 42 14.161 64.741 -69.201 1.00 8.49 +ATOM 1150 CG ASP B 42 13.714 63.283 -69.281 1.00 12.22 +ATOM 1151 OD1 ASP B 42 14.480 62.410 -68.854 1.00 9.11 +ATOM 1152 OD2 ASP B 42 12.595 62.983 -69.819 1.00 14.09 +ATOM 1153 N LYS B 43 11.473 64.586 -69.038 1.00 8.95 +ATOM 1154 CA LYS B 43 10.139 64.519 -68.495 1.00 7.59 +ATOM 1155 C LYS B 43 9.684 63.146 -68.063 1.00 10.74 +ATOM 1156 O LYS B 43 10.015 62.135 -68.714 1.00 10.33 +ATOM 1157 CB LYS B 43 9.253 65.059 -69.569 1.00 5.57 +ATOM 1158 CG LYS B 43 7.828 64.484 -69.586 1.00 10.36 +ATOM 1159 CD LYS B 43 6.985 64.859 -70.881 1.00 3.92 +ATOM 1160 CE LYS B 43 6.779 66.394 -71.226 1.00 11.54 +ATOM 1161 NZ LYS B 43 5.771 67.268 -70.464 1.00 12.95 +ATOM 1162 N PHE B 44 8.899 63.089 -66.973 1.00 13.77 +ATOM 1163 CA PHE B 44 8.231 61.846 -66.431 1.00 13.20 +ATOM 1164 C PHE B 44 6.713 61.771 -66.767 1.00 13.65 +ATOM 1165 O PHE B 44 6.333 61.164 -67.764 1.00 14.30 +ATOM 1166 CB PHE B 44 8.265 61.820 -64.913 1.00 15.36 +ATOM 1167 CG PHE B 44 7.633 60.568 -64.303 1.00 18.19 +ATOM 1168 CD1 PHE B 44 7.180 60.562 -63.004 1.00 25.22 +ATOM 1169 CD2 PHE B 44 7.398 59.431 -65.070 1.00 23.88 +ATOM 1170 CE1 PHE B 44 6.605 59.390 -62.409 1.00 26.02 +ATOM 1171 CE2 PHE B 44 6.800 58.257 -64.475 1.00 24.48 +ATOM 1172 CZ PHE B 44 6.431 58.275 -63.141 1.00 25.14 +ATOM 1173 N LEU B 45 5.846 62.308 -65.937 1.00 10.95 +ATOM 1174 CA LEU B 45 4.420 62.211 -66.290 1.00 13.95 +ATOM 1175 C LEU B 45 4.007 63.403 -67.129 1.00 13.43 +ATOM 1176 O LEU B 45 4.714 64.387 -67.080 1.00 13.44 +ATOM 1177 CB LEU B 45 3.533 62.034 -65.052 1.00 12.98 +ATOM 1178 CG LEU B 45 3.491 60.557 -64.573 1.00 17.93 +ATOM 1179 CD1 LEU B 45 2.605 60.444 -63.348 1.00 15.62 +ATOM 1180 CD2 LEU B 45 2.989 59.653 -65.701 1.00 18.26 +ATOM 1181 N ALA B 46 2.807 63.332 -67.766 1.00 15.53 +ATOM 1182 CA ALA B 46 2.294 64.222 -68.816 1.00 13.36 +ATOM 1183 C ALA B 46 2.261 65.697 -68.384 1.00 14.37 +ATOM 1184 O ALA B 46 1.548 66.560 -68.990 1.00 16.33 +ATOM 1185 CB ALA B 46 0.974 63.805 -69.171 1.00 15.72 +ATOM 1186 N HIS B 47 2.986 65.981 -67.335 1.00 11.62 +ATOM 1187 CA HIS B 47 2.946 67.269 -66.763 1.00 12.15 +ATOM 1188 C HIS B 47 4.089 67.604 -65.841 1.00 12.13 +ATOM 1189 O HIS B 47 3.843 68.485 -65.023 1.00 16.78 +ATOM 1190 CB HIS B 47 1.627 67.475 -65.997 1.00 11.30 +ATOM 1191 CG HIS B 47 1.524 66.644 -64.769 1.00 8.04 +ATOM 1192 ND1 HIS B 47 1.415 65.265 -64.818 1.00 11.28 +ATOM 1193 CD2 HIS B 47 1.572 66.966 -63.462 1.00 9.91 +ATOM 1194 CE1 HIS B 47 1.331 64.779 -63.591 1.00 12.14 +ATOM 1195 NE2 HIS B 47 1.447 65.780 -62.744 1.00 11.10 +ATOM 1196 N ASP B 48 5.329 67.095 -66.039 1.00 10.44 +ATOM 1197 CA ASP B 48 6.482 67.608 -65.281 1.00 10.07 +ATOM 1198 C ASP B 48 7.732 67.723 -66.130 1.00 11.73 +ATOM 1199 O ASP B 48 8.044 66.806 -66.774 1.00 12.14 +ATOM 1200 CB ASP B 48 6.804 66.628 -64.196 1.00 10.01 +ATOM 1201 CG ASP B 48 7.151 65.308 -64.774 1.00 12.06 +ATOM 1202 OD1 ASP B 48 6.255 64.716 -65.450 1.00 16.00 +ATOM 1203 OD2 ASP B 48 8.334 64.933 -64.674 1.00 10.05 +ATOM 1204 N LEU B 49 8.419 68.874 -66.147 1.00 14.01 +ATOM 1205 CA LEU B 49 9.622 69.109 -66.936 1.00 11.39 +ATOM 1206 C LEU B 49 10.864 69.134 -66.050 1.00 10.43 +ATOM 1207 O LEU B 49 10.920 69.975 -65.207 1.00 8.63 +ATOM 1208 CB LEU B 49 9.471 70.402 -67.733 1.00 14.66 +ATOM 1209 CG LEU B 49 7.996 70.851 -67.931 1.00 11.19 +ATOM 1210 CD1 LEU B 49 8.099 72.163 -68.333 1.00 10.92 +ATOM 1211 CD2 LEU B 49 7.245 70.080 -68.995 1.00 11.02 +ATOM 1212 N ILE B 50 11.770 68.146 -66.209 1.00 8.25 +ATOM 1213 CA ILE B 50 13.045 68.051 -65.544 1.00 9.33 +ATOM 1214 C ILE B 50 14.068 69.010 -66.171 1.00 10.09 +ATOM 1215 O ILE B 50 14.155 69.097 -67.364 1.00 11.32 +ATOM 1216 CB ILE B 50 13.693 66.661 -65.734 1.00 10.94 +ATOM 1217 CG1 ILE B 50 12.772 65.492 -65.444 1.00 7.35 +ATOM 1218 CG2 ILE B 50 15.055 66.522 -64.894 1.00 15.10 +ATOM 1219 CD1 ILE B 50 12.196 65.557 -64.237 1.00 19.03 +ATOM 1220 N TYR B 51 14.861 69.697 -65.394 1.00 10.16 +ATOM 1221 CA TYR B 51 15.858 70.595 -65.925 1.00 10.62 +ATOM 1222 C TYR B 51 17.190 70.100 -65.383 1.00 13.67 +ATOM 1223 O TYR B 51 17.173 69.256 -64.457 1.00 13.15 +ATOM 1224 CB TYR B 51 15.580 71.985 -65.381 1.00 9.74 +ATOM 1225 CG TYR B 51 14.372 72.680 -66.007 1.00 4.41 +ATOM 1226 CD1 TYR B 51 13.066 72.166 -65.865 1.00 9.42 +ATOM 1227 CD2 TYR B 51 14.534 73.789 -66.752 1.00 2.00 +ATOM 1228 CE1 TYR B 51 11.920 72.867 -66.435 1.00 3.76 +ATOM 1229 CE2 TYR B 51 13.431 74.465 -67.376 1.00 3.37 +ATOM 1230 CZ TYR B 51 12.132 73.991 -67.193 1.00 2.47 +ATOM 1231 OH TYR B 51 11.103 74.610 -67.833 1.00 2.40 +ATOM 1232 N ASN B 52 18.309 70.669 -65.826 1.00 11.97 +ATOM 1233 CA ASN B 52 19.512 70.170 -65.302 1.00 16.18 +ATOM 1234 C ASN B 52 20.011 71.357 -64.563 1.00 18.09 +ATOM 1235 O ASN B 52 20.932 72.001 -65.058 1.00 16.56 +ATOM 1236 CB ASN B 52 20.539 69.722 -66.381 1.00 14.82 +ATOM 1237 CG ASN B 52 20.068 68.591 -67.201 1.00 18.24 +ATOM 1238 OD1 ASN B 52 19.771 67.528 -66.662 1.00 22.02 +ATOM 1239 ND2 ASN B 52 19.954 68.790 -68.538 1.00 15.48 +ATOM 1240 N ILE B 53 19.397 71.620 -63.404 1.00 19.01 +ATOM 1241 CA ILE B 53 19.784 72.713 -62.507 1.00 18.95 +ATOM 1242 C ILE B 53 20.574 72.138 -61.328 1.00 19.83 +ATOM 1243 O ILE B 53 20.063 71.356 -60.587 1.00 18.44 +ATOM 1244 CB ILE B 53 18.514 73.413 -61.941 1.00 18.10 +ATOM 1245 CG1 ILE B 53 17.650 74.111 -63.022 1.00 20.40 +ATOM 1246 CG2 ILE B 53 18.850 74.429 -60.893 1.00 15.21 +ATOM 1247 CD1 ILE B 53 18.495 74.743 -64.053 1.00 28.21 +ATOM 1248 N SER B 54 21.773 72.639 -61.067 1.00 20.41 +ATOM 1249 CA SER B 54 22.556 72.066 -59.997 1.00 19.93 +ATOM 1250 C SER B 54 22.663 72.786 -58.690 1.00 21.74 +ATOM 1251 O SER B 54 23.084 73.939 -58.644 1.00 22.49 +ATOM 1252 CB SER B 54 24.016 71.951 -60.412 1.00 19.12 +ATOM 1253 OG SER B 54 24.117 71.236 -61.577 1.00 19.90 +ATOM 1254 N ASP B 55 22.484 72.032 -57.619 1.00 24.40 +ATOM 1255 CA ASP B 55 22.631 72.525 -56.276 1.00 27.39 +ATOM 1256 C ASP B 55 23.850 73.400 -56.170 1.00 28.79 +ATOM 1257 O ASP B 55 24.937 72.900 -56.246 1.00 29.60 +ATOM 1258 CB ASP B 55 22.775 71.310 -55.333 1.00 28.70 +ATOM 1259 CG ASP B 55 22.622 71.670 -53.853 1.00 28.72 +ATOM 1260 OD1 ASP B 55 22.728 70.776 -52.983 1.00 21.42 +ATOM 1261 OD2 ASP B 55 22.423 72.871 -53.570 1.00 29.02 +ATOM 1262 N LYS B 56 23.689 74.715 -55.947 1.00 30.83 +ATOM 1263 CA LYS B 56 24.874 75.548 -55.684 1.00 30.73 +ATOM 1264 C LYS B 56 25.373 75.552 -54.230 1.00 30.90 +ATOM 1265 O LYS B 56 26.582 75.461 -53.950 1.00 32.61 +ATOM 1266 CB LYS B 56 24.687 76.960 -56.247 1.00 31.60 +ATOM 1267 CG LYS B 56 25.160 77.072 -57.720 1.00 32.82 +ATOM 1268 CD LYS B 56 26.585 76.462 -57.886 1.00 37.24 +ATOM 1269 CE LYS B 56 26.706 75.575 -59.119 1.00 35.70 +ATOM 1270 NZ LYS B 56 26.428 76.315 -60.371 1.00 35.95 +ATOM 1271 N LYS B 57 24.428 75.645 -53.310 1.00 31.60 +ATOM 1272 CA LYS B 57 24.639 75.634 -51.870 1.00 31.24 +ATOM 1273 C LYS B 57 25.322 74.360 -51.418 1.00 30.68 +ATOM 1274 O LYS B 57 26.396 74.421 -50.916 1.00 28.36 +ATOM 1275 CB LYS B 57 23.295 75.785 -51.152 1.00 31.97 +ATOM 1276 CG LYS B 57 22.915 77.245 -50.724 1.00 33.43 +ATOM 1277 CD LYS B 57 22.763 78.189 -51.967 1.00 38.46 +ATOM 1278 CE LYS B 57 21.830 79.384 -51.702 1.00 38.33 +ATOM 1279 NZ LYS B 57 20.614 78.991 -50.937 1.00 33.85 +ATOM 1280 N LEU B 58 24.698 73.204 -51.613 1.00 31.37 +ATOM 1281 CA LEU B 58 25.336 71.948 -51.168 1.00 31.93 +ATOM 1282 C LEU B 58 25.752 71.059 -52.354 1.00 31.95 +ATOM 1283 O LEU B 58 26.643 71.387 -53.145 1.00 32.26 +ATOM 1284 CB LEU B 58 24.392 71.172 -50.259 1.00 32.96 +ATOM 1285 CG LEU B 58 23.395 71.988 -49.404 1.00 32.02 +ATOM 1286 CD1 LEU B 58 22.251 71.121 -48.917 1.00 36.53 +ATOM 1287 CD2 LEU B 58 24.084 72.609 -48.210 1.00 34.80 +ATOM 1288 N LYS B 59 25.098 69.921 -52.485 1.00 31.56 +ATOM 1289 CA LYS B 59 25.498 68.925 -53.512 1.00 30.11 +ATOM 1290 C LYS B 59 24.412 67.847 -53.648 1.00 27.60 +ATOM 1291 O LYS B 59 24.633 66.702 -54.165 1.00 25.06 +ATOM 1292 CB LYS B 59 26.889 68.313 -53.230 1.00 30.42 +ATOM 1293 CG LYS B 59 27.120 67.821 -51.786 1.00 33.62 +ATOM 1294 CD LYS B 59 28.487 67.027 -51.655 1.00 32.10 +ATOM 1295 CE LYS B 59 28.596 66.317 -50.318 1.00 35.13 +ATOM 1296 NZ LYS B 59 29.742 65.287 -50.286 1.00 37.19 +ATOM 1297 N ASN B 60 23.215 68.265 -53.235 1.00 25.43 +ATOM 1298 CA ASN B 60 22.065 67.375 -53.182 1.00 25.07 +ATOM 1299 C ASN B 60 21.634 66.986 -54.603 1.00 23.02 +ATOM 1300 O ASN B 60 21.571 65.851 -54.845 1.00 23.53 +ATOM 1301 CB ASN B 60 20.943 67.975 -52.301 1.00 24.37 +ATOM 1302 CG ASN B 60 21.513 68.539 -51.004 1.00 29.91 +ATOM 1303 OD1 ASN B 60 22.355 67.865 -50.312 1.00 22.22 +ATOM 1304 ND2 ASN B 60 21.158 69.825 -50.702 1.00 26.60 +ATOM 1305 N TYR B 61 21.386 67.925 -55.539 1.00 22.28 +ATOM 1306 CA TYR B 61 20.766 67.595 -56.850 1.00 21.25 +ATOM 1307 C TYR B 61 21.603 68.088 -57.992 1.00 19.95 +ATOM 1308 O TYR B 61 22.388 68.957 -57.803 1.00 22.42 +ATOM 1309 CB TYR B 61 19.317 68.143 -56.927 1.00 20.47 +ATOM 1310 CG TYR B 61 19.231 69.645 -56.725 1.00 22.50 +ATOM 1311 CD1 TYR B 61 19.603 70.503 -57.744 1.00 17.96 +ATOM 1312 CD2 TYR B 61 18.819 70.185 -55.508 1.00 22.53 +ATOM 1313 CE1 TYR B 61 19.552 71.866 -57.543 1.00 21.42 +ATOM 1314 CE2 TYR B 61 18.791 71.524 -55.288 1.00 18.08 +ATOM 1315 CZ TYR B 61 19.175 72.338 -56.311 1.00 18.98 +ATOM 1316 OH TYR B 61 19.158 73.620 -56.151 1.00 23.27 +ATOM 1317 N ASP B 62 21.453 67.527 -59.165 1.00 18.98 +ATOM 1318 CA ASP B 62 21.948 68.124 -60.410 1.00 18.61 +ATOM 1319 C ASP B 62 20.707 68.334 -61.325 1.00 17.80 +ATOM 1320 O ASP B 62 20.795 68.945 -62.349 1.00 17.30 +ATOM 1321 CB ASP B 62 22.852 67.123 -61.091 1.00 19.51 +ATOM 1322 CG ASP B 62 22.099 65.851 -61.414 1.00 18.23 +ATOM 1323 OD1 ASP B 62 22.010 64.964 -60.565 1.00 16.70 +ATOM 1324 OD2 ASP B 62 21.558 65.780 -62.505 1.00 24.79 +ATOM 1325 N LYS B 63 19.526 67.848 -60.930 1.00 18.24 +ATOM 1326 CA LYS B 63 18.277 67.989 -61.726 1.00 17.27 +ATOM 1327 C LYS B 63 17.025 68.255 -60.877 1.00 16.44 +ATOM 1328 O LYS B 63 17.022 68.000 -59.702 1.00 16.35 +ATOM 1329 CB LYS B 63 18.004 66.723 -62.471 1.00 17.43 +ATOM 1330 CG LYS B 63 18.989 66.354 -63.557 1.00 18.56 +ATOM 1331 CD LYS B 63 18.273 65.328 -64.583 1.00 19.04 +ATOM 1332 CE LYS B 63 19.232 64.535 -65.499 1.00 22.68 +ATOM 1333 NZ LYS B 63 20.351 63.925 -64.725 1.00 20.82 +ATOM 1334 N VAL B 64 15.956 68.762 -61.466 1.00 14.94 +ATOM 1335 CA VAL B 64 14.918 69.428 -60.687 1.00 13.39 +ATOM 1336 C VAL B 64 13.690 69.204 -61.470 1.00 14.07 +ATOM 1337 O VAL B 64 13.659 69.610 -62.662 1.00 13.58 +ATOM 1338 CB VAL B 64 15.129 70.881 -60.563 1.00 13.23 +ATOM 1339 CG1 VAL B 64 14.106 71.459 -59.685 1.00 13.27 +ATOM 1340 CG2 VAL B 64 16.539 71.163 -59.937 1.00 14.70 +ATOM 1341 N LYS B 65 12.758 68.457 -60.862 1.00 11.22 +ATOM 1342 CA LYS B 65 11.479 68.023 -61.513 1.00 10.59 +ATOM 1343 C LYS B 65 10.399 68.943 -61.018 1.00 9.34 +ATOM 1344 O LYS B 65 10.124 68.893 -59.864 1.00 10.41 +ATOM 1345 CB LYS B 65 11.075 66.669 -61.027 1.00 9.02 +ATOM 1346 CG LYS B 65 9.850 66.003 -61.721 1.00 12.54 +ATOM 1347 CD LYS B 65 9.549 64.629 -60.972 1.00 10.08 +ATOM 1348 CE LYS B 65 8.240 64.021 -61.369 1.00 15.90 +ATOM 1349 NZ LYS B 65 6.934 64.371 -60.782 1.00 11.30 +ATOM 1350 N THR B 66 9.829 69.785 -61.846 1.00 5.88 +ATOM 1351 CA THR B 66 8.816 70.634 -61.359 1.00 7.32 +ATOM 1352 C THR B 66 7.519 70.173 -61.946 1.00 6.50 +ATOM 1353 O THR B 66 7.553 69.747 -63.109 1.00 7.78 +ATOM 1354 CB THR B 66 8.992 72.105 -61.878 1.00 7.09 +ATOM 1355 OG1 THR B 66 7.855 72.831 -61.412 1.00 8.11 +ATOM 1356 CG2 THR B 66 8.875 72.163 -63.350 1.00 2.38 +ATOM 1357 N GLU B 67 6.431 70.214 -61.200 1.00 4.69 +ATOM 1358 CA GLU B 67 5.170 69.577 -61.684 1.00 7.90 +ATOM 1359 C GLU B 67 4.184 70.675 -61.809 1.00 7.23 +ATOM 1360 O GLU B 67 4.206 71.534 -60.958 1.00 10.86 +ATOM 1361 CB GLU B 67 4.580 68.526 -60.696 1.00 7.73 +ATOM 1362 CG GLU B 67 5.458 67.338 -60.426 1.00 8.95 +ATOM 1363 CD GLU B 67 4.690 66.177 -59.888 1.00 11.55 +ATOM 1364 OE1 GLU B 67 4.324 66.244 -58.729 1.00 16.77 +ATOM 1365 OE2 GLU B 67 4.470 65.142 -60.591 1.00 16.26 +ATOM 1366 N LEU B 68 3.365 70.693 -62.850 1.00 8.84 +ATOM 1367 CA LEU B 68 2.462 71.833 -63.143 1.00 9.86 +ATOM 1368 C LEU B 68 1.027 71.385 -62.992 1.00 10.53 +ATOM 1369 O LEU B 68 0.791 70.184 -62.825 1.00 10.30 +ATOM 1370 CB LEU B 68 2.716 72.295 -64.551 1.00 9.24 +ATOM 1371 CG LEU B 68 4.027 73.070 -64.676 1.00 7.01 +ATOM 1372 CD1 LEU B 68 5.248 72.234 -64.901 1.00 17.00 +ATOM 1373 CD2 LEU B 68 4.025 74.132 -65.788 1.00 14.31 +ATOM 1374 N LEU B 69 0.099 72.328 -63.029 1.00 11.18 +ATOM 1375 CA LEU B 69 -1.315 72.050 -62.810 1.00 11.28 +ATOM 1376 C LEU B 69 -1.819 70.892 -63.672 1.00 10.82 +ATOM 1377 O LEU B 69 -2.476 69.979 -63.156 1.00 8.92 +ATOM 1378 CB LEU B 69 -2.130 73.341 -62.923 1.00 12.67 +ATOM 1379 CG LEU B 69 -3.627 73.149 -62.920 1.00 15.85 +ATOM 1380 CD1 LEU B 69 -4.010 72.221 -61.839 1.00 18.69 +ATOM 1381 CD2 LEU B 69 -4.286 74.471 -62.738 1.00 17.52 +ATOM 1382 N ASN B 70 -1.508 70.919 -64.968 1.00 9.53 +ATOM 1383 CA ASN B 70 -2.003 69.907 -65.903 1.00 9.06 +ATOM 1384 C ASN B 70 -1.073 69.825 -67.089 1.00 9.38 +ATOM 1385 O ASN B 70 -0.050 70.521 -67.152 1.00 10.04 +ATOM 1386 CB ASN B 70 -3.409 70.182 -66.411 1.00 6.28 +ATOM 1387 CG ASN B 70 -3.501 71.506 -66.983 1.00 13.91 +ATOM 1388 OD1 ASN B 70 -2.579 71.916 -67.741 1.00 16.29 +ATOM 1389 ND2 ASN B 70 -4.504 72.305 -66.529 1.00 11.11 +ATOM 1390 N GLU B 71 -1.424 68.960 -68.016 1.00 7.89 +ATOM 1391 CA GLU B 71 -0.676 68.737 -69.198 1.00 7.99 +ATOM 1392 C GLU B 71 -0.468 69.933 -70.108 1.00 9.63 +ATOM 1393 O GLU B 71 0.627 70.112 -70.552 1.00 8.93 +ATOM 1394 CB GLU B 71 -1.268 67.546 -69.978 1.00 7.88 +ATOM 1395 CG GLU B 71 -0.765 67.327 -71.345 1.00 8.94 +ATOM 1396 CD GLU B 71 -1.738 66.502 -72.194 1.00 19.55 +ATOM 1397 OE1 GLU B 71 -2.182 65.417 -71.711 1.00 21.09 +ATOM 1398 OE2 GLU B 71 -2.064 66.942 -73.327 1.00 22.55 +ATOM 1399 N ASP B 72 -1.517 70.679 -70.516 1.00 14.68 +ATOM 1400 CA ASP B 72 -1.301 71.873 -71.390 1.00 13.93 +ATOM 1401 C ASP B 72 -0.493 72.928 -70.793 1.00 14.66 +ATOM 1402 O ASP B 72 0.170 73.716 -71.506 1.00 17.22 +ATOM 1403 CB ASP B 72 -2.611 72.412 -71.915 1.00 17.39 +ATOM 1404 CG ASP B 72 -3.429 71.314 -72.501 1.00 19.78 +ATOM 1405 OD1 ASP B 72 -2.947 70.643 -73.464 1.00 21.01 +ATOM 1406 OD2 ASP B 72 -4.467 71.078 -71.921 1.00 18.49 +ATOM 1407 N LEU B 73 -0.450 72.988 -69.489 1.00 15.50 +ATOM 1408 CA LEU B 73 0.356 74.077 -68.854 1.00 16.88 +ATOM 1409 C LEU B 73 1.795 73.598 -68.994 1.00 17.13 +ATOM 1410 O LEU B 73 2.713 74.421 -68.993 1.00 14.55 +ATOM 1411 CB LEU B 73 0.041 74.280 -67.349 1.00 15.61 +ATOM 1412 CG LEU B 73 0.738 75.289 -66.451 1.00 14.47 +ATOM 1413 CD1 LEU B 73 0.660 76.606 -67.087 1.00 15.56 +ATOM 1414 CD2 LEU B 73 -0.027 75.293 -65.170 1.00 12.77 +ATOM 1415 N ALA B 74 1.958 72.262 -69.083 1.00 17.65 +ATOM 1416 CA ALA B 74 3.328 71.583 -69.197 1.00 18.93 +ATOM 1417 C ALA B 74 3.979 72.020 -70.515 1.00 17.88 +ATOM 1418 O ALA B 74 5.065 72.519 -70.526 1.00 19.26 +ATOM 1419 CB ALA B 74 3.180 70.088 -69.191 1.00 17.35 +ATOM 1420 N LYS B 75 3.242 71.878 -71.613 1.00 16.67 +ATOM 1421 CA LYS B 75 3.692 72.225 -72.929 1.00 14.00 +ATOM 1422 C LYS B 75 3.926 73.707 -73.032 1.00 14.30 +ATOM 1423 O LYS B 75 5.026 74.104 -73.441 1.00 15.59 +ATOM 1424 CB LYS B 75 2.679 71.749 -73.934 1.00 14.96 +ATOM 1425 CG LYS B 75 1.968 70.381 -73.562 1.00 14.40 +ATOM 1426 CD LYS B 75 2.272 69.253 -74.608 1.00 12.43 +ATOM 1427 CE LYS B 75 1.170 68.249 -74.842 1.00 15.68 +ATOM 1428 NZ LYS B 75 -0.199 68.762 -75.093 1.00 13.37 +ATOM 1429 N LYS B 76 2.984 74.553 -72.617 1.00 12.03 +ATOM 1430 CA LYS B 76 3.311 75.984 -72.654 1.00 10.80 +ATOM 1431 C LYS B 76 4.841 76.225 -72.391 1.00 10.78 +ATOM 1432 O LYS B 76 5.448 77.124 -72.943 1.00 9.45 +ATOM 1433 CB LYS B 76 2.462 76.752 -71.698 1.00 8.57 +ATOM 1434 CG LYS B 76 2.749 78.209 -71.763 1.00 8.38 +ATOM 1435 CD LYS B 76 1.966 78.906 -70.687 1.00 4.09 +ATOM 1436 CE LYS B 76 2.484 80.347 -70.386 1.00 2.00 +ATOM 1437 NZ LYS B 76 1.287 81.228 -69.885 1.00 6.42 +ATOM 1438 N TYR B 77 5.491 75.393 -71.582 1.00 10.61 +ATOM 1439 CA TYR B 77 6.872 75.670 -71.324 1.00 12.40 +ATOM 1440 C TYR B 77 7.830 74.629 -71.793 1.00 12.88 +ATOM 1441 O TYR B 77 9.057 74.842 -71.636 1.00 11.52 +ATOM 1442 CB TYR B 77 7.130 75.839 -69.871 1.00 12.86 +ATOM 1443 CG TYR B 77 6.508 77.058 -69.301 1.00 15.12 +ATOM 1444 CD1 TYR B 77 5.163 77.019 -68.837 1.00 14.99 +ATOM 1445 CD2 TYR B 77 7.157 78.239 -69.376 1.00 6.11 +ATOM 1446 CE1 TYR B 77 4.582 78.144 -68.372 1.00 18.57 +ATOM 1447 CE2 TYR B 77 6.584 79.388 -68.847 1.00 16.06 +ATOM 1448 CZ TYR B 77 5.311 79.335 -68.345 1.00 7.39 +ATOM 1449 OH TYR B 77 4.699 80.458 -67.889 1.00 14.02 +ATOM 1450 N LYS B 78 7.263 73.504 -72.250 1.00 14.19 +ATOM 1451 CA LYS B 78 8.003 72.249 -72.535 1.00 15.10 +ATOM 1452 C LYS B 78 9.323 72.472 -73.139 1.00 15.39 +ATOM 1453 O LYS B 78 10.278 71.866 -72.682 1.00 16.90 +ATOM 1454 CB LYS B 78 7.264 71.344 -73.514 1.00 15.32 +ATOM 1455 CG LYS B 78 7.999 69.995 -73.797 1.00 11.68 +ATOM 1456 CD LYS B 78 7.232 69.281 -74.934 1.00 16.61 +ATOM 1457 CE LYS B 78 8.095 68.285 -75.666 1.00 20.76 +ATOM 1458 NZ LYS B 78 9.032 67.580 -74.703 1.00 11.20 +ATOM 1459 N ASP B 79 9.423 73.322 -74.163 1.00 16.73 +ATOM 1460 CA ASP B 79 10.788 73.702 -74.750 1.00 18.74 +ATOM 1461 C ASP B 79 11.135 75.217 -74.946 1.00 20.66 +ATOM 1462 O ASP B 79 11.712 75.641 -76.009 1.00 20.48 +ATOM 1463 CB ASP B 79 10.968 73.054 -76.098 1.00 18.72 +ATOM 1464 CG ASP B 79 9.662 72.840 -76.800 1.00 21.57 +ATOM 1465 OD1 ASP B 79 9.419 71.711 -77.346 1.00 25.37 +ATOM 1466 OD2 ASP B 79 8.851 73.809 -76.783 1.00 24.82 +ATOM 1467 N GLU B 80 10.863 76.019 -73.924 1.00 19.44 +ATOM 1468 CA GLU B 80 11.144 77.436 -73.999 1.00 19.33 +ATOM 1469 C GLU B 80 12.226 77.796 -73.009 1.00 18.09 +ATOM 1470 O GLU B 80 12.434 77.108 -72.022 1.00 16.55 +ATOM 1471 CB GLU B 80 9.828 78.244 -73.719 1.00 20.36 +ATOM 1472 CG GLU B 80 8.704 78.003 -74.707 1.00 21.54 +ATOM 1473 CD GLU B 80 9.206 78.011 -76.179 1.00 30.53 +ATOM 1474 OE1 GLU B 80 9.469 79.116 -76.782 1.00 31.76 +ATOM 1475 OE2 GLU B 80 9.326 76.886 -76.746 1.00 31.31 +ATOM 1476 N VAL B 81 12.878 78.937 -73.238 1.00 17.57 +ATOM 1477 CA VAL B 81 13.940 79.359 -72.343 1.00 16.47 +ATOM 1478 C VAL B 81 13.323 80.074 -71.207 1.00 15.80 +ATOM 1479 O VAL B 81 12.771 81.152 -71.433 1.00 16.92 +ATOM 1480 CB VAL B 81 15.086 80.195 -73.045 1.00 17.46 +ATOM 1481 CG1 VAL B 81 16.185 80.500 -72.069 1.00 13.61 +ATOM 1482 CG2 VAL B 81 15.671 79.426 -74.271 1.00 17.65 +ATOM 1483 N VAL B 82 13.346 79.476 -69.990 1.00 14.23 +ATOM 1484 CA VAL B 82 12.610 80.098 -68.904 1.00 13.60 +ATOM 1485 C VAL B 82 13.534 80.375 -67.765 1.00 12.40 +ATOM 1486 O VAL B 82 14.676 79.967 -67.895 1.00 14.07 +ATOM 1487 CB VAL B 82 11.490 79.249 -68.382 1.00 12.61 +ATOM 1488 CG1 VAL B 82 10.354 79.315 -69.282 1.00 10.09 +ATOM 1489 CG2 VAL B 82 11.999 77.805 -68.150 1.00 11.70 +ATOM 1490 N ASP B 83 13.039 81.043 -66.689 1.00 10.60 +ATOM 1491 CA ASP B 83 13.762 81.172 -65.403 1.00 11.28 +ATOM 1492 C ASP B 83 13.062 80.297 -64.387 1.00 9.47 +ATOM 1493 O ASP B 83 11.936 79.906 -64.585 1.00 9.22 +ATOM 1494 CB ASP B 83 13.768 82.602 -64.944 1.00 9.92 +ATOM 1495 CG ASP B 83 14.390 83.537 -65.985 1.00 11.34 +ATOM 1496 OD1 ASP B 83 15.623 83.444 -66.297 1.00 17.16 +ATOM 1497 OD2 ASP B 83 13.664 84.379 -66.431 1.00 6.06 +ATOM 1498 N VAL B 84 13.691 80.060 -63.267 1.00 8.77 +ATOM 1499 CA VAL B 84 13.023 79.298 -62.188 1.00 10.37 +ATOM 1500 C VAL B 84 13.117 79.876 -60.767 1.00 11.30 +ATOM 1501 O VAL B 84 14.126 80.482 -60.456 1.00 13.92 +ATOM 1502 CB VAL B 84 13.628 77.883 -62.165 1.00 10.76 +ATOM 1503 CG1 VAL B 84 12.884 77.064 -61.176 1.00 5.69 +ATOM 1504 CG2 VAL B 84 13.564 77.266 -63.594 1.00 4.66 +ATOM 1505 N TYR B 85 12.108 79.666 -59.896 1.00 8.83 +ATOM 1506 CA TYR B 85 12.136 80.156 -58.546 1.00 9.12 +ATOM 1507 C TYR B 85 11.096 79.343 -57.815 1.00 10.75 +ATOM 1508 O TYR B 85 9.841 79.621 -57.969 1.00 10.81 +ATOM 1509 CB TYR B 85 11.767 81.683 -58.387 1.00 11.31 +ATOM 1510 CG TYR B 85 12.501 82.121 -57.168 1.00 9.98 +ATOM 1511 CD1 TYR B 85 13.853 82.362 -57.238 1.00 8.95 +ATOM 1512 CD2 TYR B 85 11.896 82.151 -55.943 1.00 5.62 +ATOM 1513 CE1 TYR B 85 14.571 82.620 -56.105 1.00 9.81 +ATOM 1514 CE2 TYR B 85 12.609 82.444 -54.793 1.00 5.27 +ATOM 1515 CZ TYR B 85 13.965 82.664 -54.887 1.00 10.35 +ATOM 1516 OH TYR B 85 14.728 83.004 -53.767 1.00 11.66 +ATOM 1517 N GLY B 86 11.541 78.354 -57.052 1.00 7.23 +ATOM 1518 CA GLY B 86 10.644 77.587 -56.266 1.00 7.38 +ATOM 1519 C GLY B 86 11.231 76.949 -55.037 1.00 6.94 +ATOM 1520 O GLY B 86 12.435 76.891 -54.965 1.00 8.25 +ATOM 1521 N SER B 87 10.382 76.472 -54.097 1.00 7.72 +ATOM 1522 CA SER B 87 10.844 75.599 -52.995 1.00 8.44 +ATOM 1523 C SER B 87 10.802 74.121 -53.322 1.00 8.90 +ATOM 1524 O SER B 87 9.713 73.546 -53.513 1.00 9.26 +ATOM 1525 CB SER B 87 9.983 75.747 -51.747 1.00 8.80 +ATOM 1526 OG SER B 87 10.728 75.763 -50.525 1.00 7.70 +ATOM 1527 N ASN B 88 11.982 73.491 -53.252 1.00 8.69 +ATOM 1528 CA ASN B 88 12.165 72.144 -53.582 1.00 7.11 +ATOM 1529 C ASN B 88 12.002 71.279 -52.338 1.00 8.13 +ATOM 1530 O ASN B 88 12.130 71.771 -51.217 1.00 4.36 +ATOM 1531 CB ASN B 88 13.499 71.970 -54.194 1.00 7.12 +ATOM 1532 CG ASN B 88 14.642 72.413 -53.287 1.00 10.18 +ATOM 1533 OD1 ASN B 88 14.774 73.557 -53.002 1.00 11.23 +ATOM 1534 ND2 ASN B 88 15.541 71.479 -52.920 1.00 14.47 +ATOM 1535 N TYR B 89 11.690 69.987 -52.544 1.00 6.65 +ATOM 1536 CA TYR B 89 11.737 69.031 -51.411 1.00 8.82 +ATOM 1537 C TYR B 89 12.318 67.674 -51.833 1.00 7.44 +ATOM 1538 O TYR B 89 12.585 67.502 -52.994 1.00 11.07 +ATOM 1539 CB TYR B 89 10.314 68.813 -50.904 1.00 8.27 +ATOM 1540 CG TYR B 89 9.512 68.177 -51.942 1.00 11.68 +ATOM 1541 CD1 TYR B 89 8.875 68.985 -52.869 1.00 15.37 +ATOM 1542 CD2 TYR B 89 9.322 66.799 -51.994 1.00 12.69 +ATOM 1543 CE1 TYR B 89 8.097 68.485 -53.860 1.00 17.48 +ATOM 1544 CE2 TYR B 89 8.426 66.252 -52.973 1.00 17.91 +ATOM 1545 CZ TYR B 89 7.807 67.121 -53.924 1.00 17.27 +ATOM 1546 OH TYR B 89 6.978 66.738 -55.040 1.00 15.30 +ATOM 1547 N TYR B 90 12.379 66.694 -50.953 1.00 6.70 +ATOM 1548 CA TYR B 90 12.874 65.401 -51.307 1.00 9.56 +ATOM 1549 C TYR B 90 11.972 64.287 -50.795 1.00 10.66 +ATOM 1550 O TYR B 90 11.441 63.521 -51.556 1.00 9.30 +ATOM 1551 CB TYR B 90 14.355 65.180 -50.866 1.00 11.84 +ATOM 1552 CG TYR B 90 15.304 66.388 -51.055 1.00 6.94 +ATOM 1553 CD1 TYR B 90 15.061 67.617 -50.466 1.00 11.94 +ATOM 1554 CD2 TYR B 90 16.488 66.267 -51.848 1.00 13.00 +ATOM 1555 CE1 TYR B 90 16.035 68.788 -50.710 1.00 13.14 +ATOM 1556 CE2 TYR B 90 17.361 67.346 -52.107 1.00 6.85 +ATOM 1557 CZ TYR B 90 17.158 68.564 -51.548 1.00 11.37 +ATOM 1558 OH TYR B 90 18.112 69.535 -51.834 1.00 13.49 +ATOM 1559 N VAL B 91 11.758 64.193 -49.511 1.00 12.20 +ATOM 1560 CA VAL B 91 10.935 63.129 -49.007 1.00 12.35 +ATOM 1561 C VAL B 91 9.624 63.043 -49.868 1.00 14.60 +ATOM 1562 O VAL B 91 8.783 63.939 -49.828 1.00 15.23 +ATOM 1563 CB VAL B 91 10.650 63.404 -47.531 1.00 11.92 +ATOM 1564 CG1 VAL B 91 9.584 62.436 -46.988 1.00 15.42 +ATOM 1565 CG2 VAL B 91 11.821 63.307 -46.758 1.00 10.19 +ATOM 1566 N ASN B 92 9.518 61.970 -50.668 1.00 17.21 +ATOM 1567 CA ASN B 92 8.487 61.746 -51.714 1.00 19.48 +ATOM 1568 C ASN B 92 8.707 62.480 -53.062 1.00 18.45 +ATOM 1569 O ASN B 92 7.691 62.951 -53.670 1.00 21.19 +ATOM 1570 CB ASN B 92 7.082 62.037 -51.126 1.00 19.37 +ATOM 1571 CG ASN B 92 7.038 61.674 -49.672 1.00 22.66 +ATOM 1572 OD1 ASN B 92 7.620 60.637 -49.265 1.00 20.81 +ATOM 1573 ND2 ASN B 92 6.391 62.518 -48.864 1.00 18.75 +ATOM 1574 N CYS B 93 9.980 62.605 -53.491 1.00 15.78 +ATOM 1575 CA CYS B 93 10.367 63.139 -54.805 1.00 13.75 +ATOM 1576 C CYS B 93 10.644 61.980 -55.647 1.00 13.70 +ATOM 1577 O CYS B 93 11.751 61.344 -55.527 1.00 10.79 +ATOM 1578 CB CYS B 93 11.636 63.954 -54.782 1.00 13.51 +ATOM 1579 SG CYS B 93 11.861 64.897 -56.272 1.00 14.61 +ATOM 1580 N TYR B 94 9.653 61.678 -56.486 1.00 13.67 +ATOM 1581 CA TYR B 94 9.621 60.421 -57.328 1.00 15.69 +ATOM 1582 C TYR B 94 9.675 60.669 -58.829 1.00 15.27 +ATOM 1583 O TYR B 94 9.286 61.762 -59.331 1.00 19.56 +ATOM 1584 CB TYR B 94 8.305 59.659 -57.057 1.00 15.20 +ATOM 1585 CG TYR B 94 7.031 60.478 -57.059 1.00 18.01 +ATOM 1586 CD1 TYR B 94 7.022 61.873 -56.649 1.00 15.82 +ATOM 1587 CD2 TYR B 94 5.785 59.875 -57.383 1.00 23.47 +ATOM 1588 CE1 TYR B 94 5.877 62.615 -56.650 1.00 17.23 +ATOM 1589 CE2 TYR B 94 4.621 60.606 -57.388 1.00 19.56 +ATOM 1590 CZ TYR B 94 4.679 62.004 -56.987 1.00 19.32 +ATOM 1591 OH TYR B 94 3.547 62.769 -56.927 1.00 17.22 +ATOM 1592 N PHE B 95 9.970 59.607 -59.527 1.00 17.97 +ATOM 1593 CA PHE B 95 10.083 59.509 -60.982 1.00 19.11 +ATOM 1594 C PHE B 95 9.652 58.228 -61.591 1.00 21.85 +ATOM 1595 O PHE B 95 10.132 57.878 -62.688 1.00 22.70 +ATOM 1596 CB PHE B 95 11.560 59.673 -61.375 1.00 17.11 +ATOM 1597 CG PHE B 95 12.114 61.023 -61.058 1.00 14.83 +ATOM 1598 CD1 PHE B 95 12.667 61.299 -59.805 1.00 13.75 +ATOM 1599 CD2 PHE B 95 12.203 61.974 -62.026 1.00 14.84 +ATOM 1600 CE1 PHE B 95 13.252 62.604 -59.528 1.00 8.51 +ATOM 1601 CE2 PHE B 95 12.822 63.262 -61.725 1.00 12.52 +ATOM 1602 CZ PHE B 95 13.338 63.488 -60.464 1.00 6.47 +ATOM 1603 N SER B 96 8.810 57.482 -60.875 1.00 25.99 +ATOM 1604 CA SER B 96 8.347 56.176 -61.296 1.00 28.59 +ATOM 1605 C SER B 96 7.024 55.902 -60.597 1.00 31.56 +ATOM 1606 O SER B 96 6.234 56.815 -60.366 1.00 33.73 +ATOM 1607 CB SER B 96 9.379 55.077 -60.951 1.00 29.62 +ATOM 1608 OG SER B 96 9.536 54.957 -59.559 1.00 28.29 +ATOM 1609 N SER B 97 6.788 54.675 -60.185 1.00 33.99 +ATOM 1610 CA SER B 97 5.468 54.366 -59.653 1.00 38.04 +ATOM 1611 C SER B 97 5.525 54.185 -58.124 1.00 39.63 +ATOM 1612 O SER B 97 4.625 54.625 -57.400 1.00 40.35 +ATOM 1613 CB SER B 97 4.880 53.118 -60.369 1.00 37.97 +ATOM 1614 OG SER B 97 5.813 52.017 -60.388 1.00 40.53 +ATOM 1615 N LYS B 98 6.578 53.505 -57.648 1.00 41.07 +ATOM 1616 CA LYS B 98 6.788 53.287 -56.228 1.00 41.19 +ATOM 1617 C LYS B 98 6.946 54.657 -55.566 1.00 40.42 +ATOM 1618 O LYS B 98 7.752 55.497 -56.014 1.00 40.75 +ATOM 1619 CB LYS B 98 8.019 52.418 -55.969 1.00 41.81 +ATOM 1620 CG LYS B 98 8.231 52.130 -54.448 1.00 46.39 +ATOM 1621 CD LYS B 98 8.799 50.694 -54.215 1.00 47.24 +ATOM 1622 CE LYS B 98 9.540 50.525 -52.875 1.00 44.71 +ATOM 1623 NZ LYS B 98 10.104 49.134 -52.858 1.00 43.05 +ATOM 1624 N ASP B 99 6.189 54.810 -54.474 1.00 38.39 +ATOM 1625 CA ASP B 99 5.901 56.066 -53.718 1.00 34.76 +ATOM 1626 C ASP B 99 7.036 56.611 -52.805 1.00 32.59 +ATOM 1627 O ASP B 99 7.281 57.835 -52.828 1.00 31.60 +ATOM 1628 CB ASP B 99 4.584 55.829 -52.926 1.00 34.67 +ATOM 1629 CG ASP B 99 4.399 54.356 -52.600 1.00 35.24 +ATOM 1630 OD1 ASP B 99 5.420 53.669 -52.353 1.00 32.71 +ATOM 1631 OD2 ASP B 99 3.253 53.869 -52.686 1.00 40.51 +ATOM 1632 N ASN B 100 7.685 55.702 -52.026 1.00 31.93 +ATOM 1633 CA ASN B 100 8.939 55.992 -51.232 1.00 30.10 +ATOM 1634 C ASN B 100 10.162 55.208 -51.702 1.00 27.75 +ATOM 1635 O ASN B 100 10.419 54.047 -51.296 1.00 26.05 +ATOM 1636 CB ASN B 100 8.766 55.841 -49.718 1.00 30.15 +ATOM 1637 CG ASN B 100 9.343 57.037 -48.930 1.00 33.53 +ATOM 1638 OD1 ASN B 100 9.026 57.182 -47.760 1.00 37.67 +ATOM 1639 ND2 ASN B 100 10.181 57.898 -49.571 1.00 36.67 +ATOM 1640 N VAL B 101 10.896 55.889 -52.579 1.00 23.52 +ATOM 1641 CA VAL B 101 12.030 55.317 -53.305 1.00 19.42 +ATOM 1642 C VAL B 101 13.074 56.460 -53.430 1.00 17.45 +ATOM 1643 O VAL B 101 12.697 57.638 -53.560 1.00 17.04 +ATOM 1644 CB VAL B 101 11.655 54.932 -54.680 1.00 19.06 +ATOM 1645 CG1 VAL B 101 12.769 55.233 -55.580 1.00 16.25 +ATOM 1646 CG2 VAL B 101 11.246 53.482 -54.761 1.00 16.36 +ATOM 1647 N TRP B 102 14.352 56.134 -53.434 1.00 13.17 +ATOM 1648 CA TRP B 102 15.408 57.181 -53.580 1.00 11.54 +ATOM 1649 C TRP B 102 16.058 57.307 -55.003 1.00 13.46 +ATOM 1650 O TRP B 102 15.952 56.363 -55.838 1.00 12.67 +ATOM 1651 CB TRP B 102 16.497 57.028 -52.477 1.00 10.48 +ATOM 1652 CG TRP B 102 17.507 58.185 -52.433 1.00 5.07 +ATOM 1653 CD1 TRP B 102 17.217 59.462 -52.217 1.00 7.38 +ATOM 1654 CD2 TRP B 102 18.941 58.100 -52.532 1.00 6.91 +ATOM 1655 NE1 TRP B 102 18.339 60.232 -52.206 1.00 12.31 +ATOM 1656 CE2 TRP B 102 19.437 59.423 -52.400 1.00 11.59 +ATOM 1657 CE3 TRP B 102 19.844 57.047 -52.618 1.00 2.04 +ATOM 1658 CZ2 TRP B 102 20.804 59.745 -52.437 1.00 9.18 +ATOM 1659 CZ3 TRP B 102 21.225 57.372 -52.720 1.00 12.39 +ATOM 1660 CH2 TRP B 102 21.678 58.744 -52.650 1.00 5.74 +ATOM 1661 N TRP B 103 16.737 58.440 -55.275 1.00 10.67 +ATOM 1662 CA TRP B 103 17.389 58.659 -56.531 1.00 11.92 +ATOM 1663 C TRP B 103 18.728 59.316 -56.402 1.00 12.65 +ATOM 1664 O TRP B 103 19.762 58.621 -56.390 1.00 9.75 +ATOM 1665 CB TRP B 103 16.594 59.594 -57.349 1.00 12.69 +ATOM 1666 CG TRP B 103 15.126 59.184 -57.268 1.00 16.33 +ATOM 1667 CD1 TRP B 103 14.267 59.483 -56.223 1.00 18.14 +ATOM 1668 CD2 TRP B 103 14.374 58.378 -58.206 1.00 10.68 +ATOM 1669 NE1 TRP B 103 12.989 58.940 -56.488 1.00 21.88 +ATOM 1670 CE2 TRP B 103 13.016 58.269 -57.681 1.00 16.85 +ATOM 1671 CE3 TRP B 103 14.674 57.779 -59.411 1.00 9.65 +ATOM 1672 CZ2 TRP B 103 12.003 57.597 -58.327 1.00 5.83 +ATOM 1673 CZ3 TRP B 103 13.686 57.072 -60.073 1.00 14.50 +ATOM 1674 CH2 TRP B 103 12.327 56.970 -59.508 1.00 16.82 +ATOM 1675 N HIS B 104 18.665 60.638 -56.254 1.00 12.02 +ATOM 1676 CA HIS B 104 19.857 61.491 -56.132 1.00 16.75 +ATOM 1677 C HIS B 104 20.012 62.383 -57.314 1.00 16.77 +ATOM 1678 O HIS B 104 19.530 62.037 -58.414 1.00 18.99 +ATOM 1679 CB HIS B 104 21.213 60.746 -55.925 1.00 16.62 +ATOM 1680 CG HIS B 104 22.336 61.642 -55.459 1.00 25.28 +ATOM 1681 ND1 HIS B 104 23.120 62.390 -56.337 1.00 29.30 +ATOM 1682 CD2 HIS B 104 22.773 61.953 -54.208 1.00 29.34 +ATOM 1683 CE1 HIS B 104 23.952 63.152 -55.647 1.00 29.76 +ATOM 1684 NE2 HIS B 104 23.782 62.891 -54.358 1.00 36.11 +ATOM 1685 N GLY B 105 20.739 63.493 -57.095 1.00 18.38 +ATOM 1686 CA GLY B 105 20.819 64.653 -58.034 1.00 16.22 +ATOM 1687 C GLY B 105 19.465 65.145 -58.513 1.00 16.19 +ATOM 1688 O GLY B 105 19.368 65.887 -59.512 1.00 19.12 +ATOM 1689 N LYS B 106 18.393 64.787 -57.799 1.00 14.02 +ATOM 1690 CA LYS B 106 17.084 65.062 -58.255 1.00 12.47 +ATOM 1691 C LYS B 106 16.345 65.731 -57.120 1.00 12.17 +ATOM 1692 O LYS B 106 16.776 65.679 -56.013 1.00 11.55 +ATOM 1693 CB LYS B 106 16.360 63.756 -58.710 1.00 13.14 +ATOM 1694 CG LYS B 106 16.797 63.278 -60.111 1.00 8.35 +ATOM 1695 CD LYS B 106 16.382 61.820 -60.425 1.00 11.82 +ATOM 1696 CE LYS B 106 17.092 61.326 -61.692 1.00 15.57 +ATOM 1697 NZ LYS B 106 18.235 60.490 -61.370 1.00 7.61 +ATOM 1698 N THR B 107 15.234 66.428 -57.401 1.00 13.15 +ATOM 1699 CA THR B 107 14.476 67.159 -56.381 1.00 8.49 +ATOM 1700 C THR B 107 13.231 67.590 -57.055 1.00 6.30 +ATOM 1701 O THR B 107 13.235 67.728 -58.277 1.00 5.01 +ATOM 1702 CB THR B 107 15.275 68.272 -55.782 1.00 8.54 +ATOM 1703 OG1 THR B 107 14.660 68.602 -54.511 1.00 14.67 +ATOM 1704 CG2 THR B 107 15.330 69.521 -56.648 1.00 9.67 +ATOM 1705 N CYS B 108 12.188 67.807 -56.306 1.00 4.27 +ATOM 1706 CA CYS B 108 10.876 68.141 -56.923 1.00 6.58 +ATOM 1707 C CYS B 108 10.353 69.553 -56.567 1.00 5.36 +ATOM 1708 O CYS B 108 10.907 70.226 -55.725 1.00 5.29 +ATOM 1709 CB CYS B 108 9.803 67.187 -56.465 1.00 6.72 +ATOM 1710 SG CYS B 108 10.094 65.385 -57.069 1.00 9.90 +ATOM 1711 N MET B 109 9.316 70.008 -57.246 1.00 5.12 +ATOM 1712 CA MET B 109 8.679 71.251 -56.801 1.00 7.91 +ATOM 1713 C MET B 109 7.433 71.379 -57.550 1.00 9.35 +ATOM 1714 O MET B 109 6.863 70.371 -58.066 1.00 8.73 +ATOM 1715 CB MET B 109 9.568 72.495 -57.063 1.00 4.69 +ATOM 1716 CG MET B 109 10.500 72.430 -58.287 1.00 4.57 +ATOM 1717 SD MET B 109 11.353 73.955 -58.699 1.00 14.05 +ATOM 1718 CE MET B 109 10.059 75.050 -58.966 1.00 5.69 +ATOM 1719 N TYR B 110 6.937 72.604 -57.591 1.00 9.58 +ATOM 1720 CA TYR B 110 5.757 72.850 -58.404 1.00 10.15 +ATOM 1721 C TYR B 110 5.902 74.323 -58.882 1.00 9.39 +ATOM 1722 O TYR B 110 6.311 75.097 -58.125 1.00 9.09 +ATOM 1723 CB TYR B 110 4.550 72.741 -57.565 1.00 7.44 +ATOM 1724 CG TYR B 110 4.372 71.414 -56.868 1.00 9.66 +ATOM 1725 CD1 TYR B 110 4.965 71.150 -55.616 1.00 6.00 +ATOM 1726 CD2 TYR B 110 3.577 70.425 -57.453 1.00 3.96 +ATOM 1727 CE1 TYR B 110 4.778 69.920 -54.962 1.00 12.85 +ATOM 1728 CE2 TYR B 110 3.408 69.212 -56.844 1.00 15.12 +ATOM 1729 CZ TYR B 110 3.977 68.950 -55.612 1.00 12.80 +ATOM 1730 OH TYR B 110 3.699 67.763 -55.123 1.00 5.30 +ATOM 1731 N GLY B 111 5.582 74.631 -60.131 1.00 8.70 +ATOM 1732 CA GLY B 111 5.484 75.996 -60.610 1.00 9.13 +ATOM 1733 C GLY B 111 6.866 76.655 -60.607 1.00 9.52 +ATOM 1734 O GLY B 111 7.889 75.991 -60.731 1.00 8.14 +ATOM 1735 N GLY B 112 6.873 77.960 -60.434 1.00 10.77 +ATOM 1736 CA GLY B 112 8.144 78.748 -60.544 1.00 13.18 +ATOM 1737 C GLY B 112 8.996 78.739 -61.797 1.00 11.17 +ATOM 1738 O GLY B 112 10.105 78.204 -61.791 1.00 13.11 +ATOM 1739 N ILE B 113 8.467 79.310 -62.878 1.00 11.24 +ATOM 1740 CA ILE B 113 9.169 79.449 -64.171 1.00 9.56 +ATOM 1741 C ILE B 113 8.519 80.518 -64.952 1.00 10.23 +ATOM 1742 O ILE B 113 7.281 80.661 -64.867 1.00 10.06 +ATOM 1743 CB ILE B 113 9.006 78.156 -64.984 1.00 8.61 +ATOM 1744 CG1 ILE B 113 7.580 77.622 -64.832 1.00 8.65 +ATOM 1745 CG2 ILE B 113 9.994 77.192 -64.406 1.00 6.90 +ATOM 1746 CD1 ILE B 113 7.313 76.166 -65.516 1.00 12.96 +ATOM 1747 N THR B 114 9.325 81.256 -65.725 1.00 10.16 +ATOM 1748 CA THR B 114 8.774 82.257 -66.629 1.00 11.15 +ATOM 1749 C THR B 114 9.670 82.465 -67.835 1.00 10.54 +ATOM 1750 O THR B 114 10.912 82.234 -67.805 1.00 11.15 +ATOM 1751 CB THR B 114 8.550 83.601 -65.914 1.00 13.35 +ATOM 1752 OG1 THR B 114 9.843 84.078 -65.478 1.00 16.18 +ATOM 1753 CG2 THR B 114 7.606 83.380 -64.728 1.00 7.66 +ATOM 1754 N LYS B 115 9.050 82.879 -68.928 1.00 9.49 +ATOM 1755 CA LYS B 115 9.785 83.011 -70.168 1.00 9.70 +ATOM 1756 C LYS B 115 10.811 84.122 -69.895 1.00 9.23 +ATOM 1757 O LYS B 115 10.503 85.183 -69.354 1.00 9.06 +ATOM 1758 CB LYS B 115 8.908 83.301 -71.387 1.00 10.49 +ATOM 1759 CG LYS B 115 8.038 82.187 -72.012 1.00 19.64 +ATOM 1760 CD LYS B 115 8.699 80.880 -72.386 1.00 19.57 +ATOM 1761 CE LYS B 115 9.221 80.970 -73.805 1.00 21.13 +ATOM 1762 NZ LYS B 115 8.195 80.572 -74.876 1.00 17.94 +ATOM 1763 N HIS B 116 12.071 83.790 -70.094 1.00 10.99 +ATOM 1764 CA HIS B 116 13.201 84.707 -69.864 1.00 10.07 +ATOM 1765 C HIS B 116 13.223 85.943 -70.791 1.00 12.52 +ATOM 1766 O HIS B 116 13.477 87.033 -70.303 1.00 9.87 +ATOM 1767 CB HIS B 116 14.447 83.988 -70.149 1.00 9.39 +ATOM 1768 CG HIS B 116 15.634 84.874 -70.122 1.00 10.83 +ATOM 1769 ND1 HIS B 116 15.658 86.065 -70.805 1.00 10.40 +ATOM 1770 CD2 HIS B 116 16.854 84.727 -69.554 1.00 7.08 +ATOM 1771 CE1 HIS B 116 16.851 86.627 -70.630 1.00 16.48 +ATOM 1772 NE2 HIS B 116 17.600 85.809 -69.915 1.00 13.80 +ATOM 1773 N GLU B 117 12.954 85.711 -72.095 1.00 14.09 +ATOM 1774 CA GLU B 117 13.008 86.715 -73.119 1.00 18.84 +ATOM 1775 C GLU B 117 12.160 87.878 -72.715 1.00 20.59 +ATOM 1776 O GLU B 117 10.973 87.724 -72.412 1.00 18.17 +ATOM 1777 CB GLU B 117 12.507 86.212 -74.453 1.00 19.37 +ATOM 1778 CG GLU B 117 13.333 85.008 -74.997 1.00 25.78 +ATOM 1779 CD GLU B 117 13.310 83.843 -74.035 1.00 27.77 +ATOM 1780 OE1 GLU B 117 12.223 83.466 -73.482 1.00 32.69 +ATOM 1781 OE2 GLU B 117 14.401 83.336 -73.758 1.00 33.27 +ATOM 1782 N GLY B 118 12.817 89.041 -72.711 1.00 22.37 +ATOM 1783 CA GLY B 118 12.149 90.322 -72.498 1.00 24.73 +ATOM 1784 C GLY B 118 11.132 90.259 -71.360 1.00 26.71 +ATOM 1785 O GLY B 118 9.886 90.422 -71.592 1.00 27.33 +ATOM 1786 N ASN B 119 11.679 89.909 -70.183 1.00 27.51 +ATOM 1787 CA ASN B 119 10.988 89.869 -68.887 1.00 29.14 +ATOM 1788 C ASN B 119 11.884 90.374 -67.752 1.00 29.31 +ATOM 1789 O ASN B 119 11.366 90.684 -66.681 1.00 30.05 +ATOM 1790 CB ASN B 119 10.432 88.477 -68.527 1.00 28.85 +ATOM 1791 CG ASN B 119 9.737 88.451 -67.164 1.00 29.52 +ATOM 1792 OD1 ASN B 119 8.930 89.342 -66.828 1.00 26.52 +ATOM 1793 ND2 ASN B 119 10.089 87.441 -66.339 1.00 26.90 +ATOM 1794 N HIS B 120 13.196 90.450 -67.971 1.00 28.78 +ATOM 1795 CA HIS B 120 14.067 91.078 -66.995 1.00 29.01 +ATOM 1796 C HIS B 120 14.113 92.632 -67.214 1.00 29.57 +ATOM 1797 O HIS B 120 13.477 93.145 -68.150 1.00 28.35 +ATOM 1798 CB HIS B 120 15.447 90.446 -66.999 1.00 27.87 +ATOM 1799 CG HIS B 120 15.452 88.993 -66.670 1.00 27.03 +ATOM 1800 ND1 HIS B 120 16.619 88.308 -66.412 1.00 24.92 +ATOM 1801 CD2 HIS B 120 14.451 88.070 -66.614 1.00 27.21 +ATOM 1802 CE1 HIS B 120 16.339 87.035 -66.170 1.00 25.59 +ATOM 1803 NE2 HIS B 120 15.024 86.861 -66.280 1.00 24.73 +ATOM 1804 N PHE B 121 14.850 93.346 -66.342 1.00 30.72 +ATOM 1805 CA PHE B 121 14.986 94.839 -66.354 1.00 30.52 +ATOM 1806 C PHE B 121 16.146 95.390 -67.176 1.00 31.96 +ATOM 1807 O PHE B 121 17.125 94.668 -67.533 1.00 28.89 +ATOM 1808 CB PHE B 121 15.031 95.395 -64.915 1.00 30.37 +ATOM 1809 CG PHE B 121 13.773 95.020 -64.070 1.00 32.98 +ATOM 1810 CD1 PHE B 121 13.731 93.846 -63.346 1.00 29.42 +ATOM 1811 CD2 PHE B 121 12.650 95.835 -64.060 1.00 31.22 +ATOM 1812 CE1 PHE B 121 12.612 93.474 -62.648 1.00 29.11 +ATOM 1813 CE2 PHE B 121 11.490 95.513 -63.325 1.00 31.61 +ATOM 1814 CZ PHE B 121 11.449 94.340 -62.621 1.00 33.06 +ATOM 1815 N ASP B 122 16.012 96.696 -67.433 1.00 33.06 +ATOM 1816 CA ASP B 122 17.021 97.532 -68.102 1.00 35.47 +ATOM 1817 C ASP B 122 18.478 97.100 -67.971 1.00 36.30 +ATOM 1818 O ASP B 122 19.023 96.501 -68.922 1.00 36.41 +ATOM 1819 CB ASP B 122 16.832 98.948 -67.623 1.00 35.80 +ATOM 1820 CG ASP B 122 15.368 99.286 -67.473 1.00 37.96 +ATOM 1821 OD1 ASP B 122 14.704 99.441 -68.516 1.00 33.41 +ATOM 1822 OD2 ASP B 122 14.876 99.334 -66.319 1.00 41.53 +ATOM 1823 N ASN B 123 19.109 97.411 -66.826 1.00 36.90 +ATOM 1824 CA ASN B 123 20.581 97.164 -66.654 1.00 38.14 +ATOM 1825 C ASN B 123 20.949 96.369 -65.397 1.00 37.63 +ATOM 1826 O ASN B 123 21.938 96.646 -64.728 1.00 37.21 +ATOM 1827 CB ASN B 123 21.380 98.488 -66.751 1.00 38.59 +ATOM 1828 CG ASN B 123 20.858 99.394 -67.885 1.00 40.63 +ATOM 1829 OD1 ASN B 123 20.748 98.955 -69.059 1.00 38.53 +ATOM 1830 ND2 ASN B 123 20.479 100.644 -67.525 1.00 41.94 +ATOM 1831 N GLY B 124 20.147 95.340 -65.127 1.00 38.07 +ATOM 1832 CA GLY B 124 20.142 94.651 -63.830 1.00 36.81 +ATOM 1833 C GLY B 124 19.411 95.286 -62.633 1.00 35.66 +ATOM 1834 O GLY B 124 19.419 94.723 -61.534 1.00 36.43 +ATOM 1835 N ASN B 125 18.789 96.454 -62.805 1.00 34.47 +ATOM 1836 CA ASN B 125 17.963 97.006 -61.726 1.00 31.69 +ATOM 1837 C ASN B 125 16.999 95.950 -61.192 1.00 30.35 +ATOM 1838 O ASN B 125 16.532 95.069 -61.946 1.00 29.46 +ATOM 1839 CB ASN B 125 17.196 98.203 -62.233 1.00 31.89 +ATOM 1840 CG ASN B 125 18.067 99.117 -63.058 1.00 30.31 +ATOM 1841 OD1 ASN B 125 19.126 99.578 -62.604 1.00 32.28 +ATOM 1842 ND2 ASN B 125 17.651 99.357 -64.282 1.00 27.13 +ATOM 1843 N LEU B 126 16.716 96.038 -59.894 1.00 28.25 +ATOM 1844 CA LEU B 126 15.776 95.134 -59.194 1.00 25.70 +ATOM 1845 C LEU B 126 14.576 95.936 -58.726 1.00 25.19 +ATOM 1846 O LEU B 126 14.705 97.120 -58.351 1.00 24.59 +ATOM 1847 CB LEU B 126 16.428 94.546 -57.965 1.00 22.39 +ATOM 1848 CG LEU B 126 17.691 93.714 -58.205 1.00 25.21 +ATOM 1849 CD1 LEU B 126 18.909 94.566 -57.829 1.00 21.63 +ATOM 1850 CD2 LEU B 126 17.725 92.365 -57.395 1.00 14.86 +ATOM 1851 N GLN B 127 13.438 95.266 -58.681 1.00 24.03 +ATOM 1852 CA GLN B 127 12.162 95.869 -58.291 1.00 23.82 +ATOM 1853 C GLN B 127 11.867 95.662 -56.816 1.00 21.33 +ATOM 1854 O GLN B 127 12.310 94.690 -56.213 1.00 23.19 +ATOM 1855 CB GLN B 127 11.088 95.236 -59.159 1.00 24.51 +ATOM 1856 CG GLN B 127 9.693 95.720 -59.004 1.00 23.80 +ATOM 1857 CD GLN B 127 9.518 97.090 -59.486 1.00 19.47 +ATOM 1858 OE1 GLN B 127 9.931 97.432 -60.602 1.00 16.64 +ATOM 1859 NE2 GLN B 127 8.884 97.934 -58.638 1.00 18.42 +ATOM 1860 N ASN B 128 11.174 96.586 -56.197 1.00 18.24 +ATOM 1861 CA ASN B 128 10.876 96.414 -54.808 1.00 16.74 +ATOM 1862 C ASN B 128 9.400 96.250 -54.537 1.00 14.86 +ATOM 1863 O ASN B 128 8.579 96.911 -55.087 1.00 13.35 +ATOM 1864 CB ASN B 128 11.460 97.541 -54.027 1.00 17.06 +ATOM 1865 CG ASN B 128 12.946 97.437 -53.892 1.00 22.92 +ATOM 1866 OD1 ASN B 128 13.540 96.484 -53.243 1.00 27.41 +ATOM 1867 ND2 ASN B 128 13.598 98.411 -54.478 1.00 23.80 +ATOM 1868 N VAL B 129 9.079 95.342 -53.647 1.00 15.83 +ATOM 1869 CA VAL B 129 7.672 94.996 -53.374 1.00 12.49 +ATOM 1870 C VAL B 129 7.427 95.137 -51.888 1.00 12.76 +ATOM 1871 O VAL B 129 8.068 94.511 -51.012 1.00 12.57 +ATOM 1872 CB VAL B 129 7.312 93.651 -53.890 1.00 11.86 +ATOM 1873 CG1 VAL B 129 5.859 93.312 -53.630 1.00 13.98 +ATOM 1874 CG2 VAL B 129 7.557 93.552 -55.345 1.00 12.23 +ATOM 1875 N LEU B 130 6.505 96.028 -51.600 1.00 12.53 +ATOM 1876 CA LEU B 130 6.116 96.238 -50.255 1.00 14.17 +ATOM 1877 C LEU B 130 5.396 95.053 -49.567 1.00 15.01 +ATOM 1878 O LEU B 130 4.605 94.357 -50.183 1.00 12.94 +ATOM 1879 CB LEU B 130 5.234 97.449 -50.208 1.00 13.01 +ATOM 1880 CG LEU B 130 4.670 97.861 -48.845 1.00 13.37 +ATOM 1881 CD1 LEU B 130 5.718 98.086 -47.935 1.00 17.50 +ATOM 1882 CD2 LEU B 130 3.956 99.214 -49.054 1.00 14.42 +ATOM 1883 N VAL B 131 5.654 94.887 -48.273 1.00 15.72 +ATOM 1884 CA VAL B 131 4.900 93.944 -47.502 1.00 17.44 +ATOM 1885 C VAL B 131 4.422 94.588 -46.227 1.00 17.65 +ATOM 1886 O VAL B 131 5.232 94.875 -45.390 1.00 18.45 +ATOM 1887 CB VAL B 131 5.732 92.787 -47.129 1.00 17.83 +ATOM 1888 CG1 VAL B 131 4.857 91.621 -46.696 1.00 20.26 +ATOM 1889 CG2 VAL B 131 6.479 92.304 -48.370 1.00 21.52 +ATOM 1890 N ARG B 132 3.096 94.764 -46.065 1.00 17.10 +ATOM 1891 CA ARG B 132 2.514 95.230 -44.837 1.00 16.49 +ATOM 1892 C ARG B 132 2.250 94.041 -43.951 1.00 16.38 +ATOM 1893 O ARG B 132 1.486 93.128 -44.288 1.00 17.66 +ATOM 1894 CB ARG B 132 1.233 96.053 -45.158 1.00 17.64 +ATOM 1895 CG ARG B 132 1.533 97.451 -45.817 1.00 19.05 +ATOM 1896 CD ARG B 132 0.175 98.171 -46.138 1.00 22.16 +ATOM 1897 NE ARG B 132 0.272 99.465 -46.820 1.00 26.61 +ATOM 1898 CZ ARG B 132 1.090 100.473 -46.477 1.00 28.63 +ATOM 1899 NH1 ARG B 132 1.978 100.343 -45.482 1.00 24.59 +ATOM 1900 NH2 ARG B 132 1.025 101.621 -47.167 1.00 26.04 +ATOM 1901 N VAL B 133 2.899 93.957 -42.793 1.00 17.40 +ATOM 1902 CA VAL B 133 2.578 92.864 -41.856 1.00 17.03 +ATOM 1903 C VAL B 133 1.515 93.263 -40.800 1.00 18.71 +ATOM 1904 O VAL B 133 1.548 94.406 -40.251 1.00 20.36 +ATOM 1905 CB VAL B 133 3.822 92.297 -41.244 1.00 16.70 +ATOM 1906 CG1 VAL B 133 3.556 90.928 -40.665 1.00 16.96 +ATOM 1907 CG2 VAL B 133 4.932 92.191 -42.356 1.00 16.40 +ATOM 1908 N TYR B 134 0.524 92.392 -40.573 1.00 15.25 +ATOM 1909 CA TYR B 134 -0.435 92.626 -39.494 1.00 14.39 +ATOM 1910 C TYR B 134 -0.391 91.550 -38.377 1.00 14.65 +ATOM 1911 O TYR B 134 -0.665 90.379 -38.641 1.00 16.82 +ATOM 1912 CB TYR B 134 -1.813 92.708 -40.093 1.00 12.80 +ATOM 1913 CG TYR B 134 -1.924 93.732 -41.220 1.00 11.35 +ATOM 1914 CD1 TYR B 134 -1.179 93.601 -42.391 1.00 13.80 +ATOM 1915 CD2 TYR B 134 -2.725 94.806 -41.095 1.00 9.74 +ATOM 1916 CE1 TYR B 134 -1.221 94.530 -43.377 1.00 12.88 +ATOM 1917 CE2 TYR B 134 -2.824 95.757 -42.071 1.00 12.15 +ATOM 1918 CZ TYR B 134 -2.126 95.645 -43.251 1.00 15.95 +ATOM 1919 OH TYR B 134 -2.229 96.681 -44.278 1.00 10.49 +ATOM 1920 N GLU B 135 -0.109 91.959 -37.145 1.00 12.49 +ATOM 1921 CA GLU B 135 -0.117 91.142 -35.939 1.00 11.29 +ATOM 1922 C GLU B 135 -1.349 91.598 -35.210 1.00 11.63 +ATOM 1923 O GLU B 135 -1.486 92.793 -34.824 1.00 11.38 +ATOM 1924 CB GLU B 135 1.158 91.467 -35.102 1.00 6.45 +ATOM 1925 CG GLU B 135 2.327 91.503 -35.961 1.00 9.85 +ATOM 1926 CD GLU B 135 3.631 91.477 -35.138 1.00 15.83 +ATOM 1927 OE1 GLU B 135 3.927 90.356 -34.611 1.00 17.06 +ATOM 1928 OE2 GLU B 135 4.251 92.551 -34.974 1.00 8.29 +ATOM 1929 N ASN B 136 -2.278 90.671 -35.064 1.00 13.39 +ATOM 1930 CA ASN B 136 -3.520 90.942 -34.395 1.00 14.33 +ATOM 1931 C ASN B 136 -4.244 92.175 -34.980 1.00 15.19 +ATOM 1932 O ASN B 136 -4.798 92.970 -34.222 1.00 15.12 +ATOM 1933 CB ASN B 136 -3.238 91.057 -32.887 1.00 13.00 +ATOM 1934 CG ASN B 136 -2.793 89.706 -32.317 1.00 15.23 +ATOM 1935 OD1 ASN B 136 -3.528 88.730 -32.438 1.00 16.81 +ATOM 1936 ND2 ASN B 136 -1.577 89.630 -31.783 1.00 8.97 +ATOM 1937 N LYS B 137 -4.207 92.305 -36.305 1.00 15.54 +ATOM 1938 CA LYS B 137 -4.813 93.461 -36.993 1.00 16.83 +ATOM 1939 C LYS B 137 -4.002 94.796 -36.861 1.00 17.35 +ATOM 1940 O LYS B 137 -4.584 95.859 -36.880 1.00 17.81 +ATOM 1941 CB LYS B 137 -6.211 93.705 -36.484 1.00 16.90 +ATOM 1942 CG LYS B 137 -7.126 92.573 -36.869 1.00 17.32 +ATOM 1943 CD LYS B 137 -8.365 92.709 -36.102 1.00 16.98 +ATOM 1944 CE LYS B 137 -9.354 91.606 -36.404 1.00 13.15 +ATOM 1945 NZ LYS B 137 -9.922 91.819 -37.745 1.00 15.50 +ATOM 1946 N ARG B 138 -2.684 94.771 -36.745 1.00 16.45 +ATOM 1947 CA ARG B 138 -2.027 96.073 -36.683 1.00 16.54 +ATOM 1948 C ARG B 138 -0.818 96.168 -37.593 1.00 15.22 +ATOM 1949 O ARG B 138 -0.110 95.183 -37.825 1.00 11.80 +ATOM 1950 CB ARG B 138 -1.701 96.347 -35.235 1.00 18.53 +ATOM 1951 CG ARG B 138 -2.889 96.118 -34.246 1.00 17.08 +ATOM 1952 CD ARG B 138 -2.777 97.008 -32.987 1.00 23.06 +ATOM 1953 NE ARG B 138 -3.823 96.655 -32.002 1.00 22.86 +ATOM 1954 CZ ARG B 138 -4.245 97.403 -31.003 1.00 20.73 +ATOM 1955 NH1 ARG B 138 -3.748 98.619 -30.789 1.00 28.49 +ATOM 1956 NH2 ARG B 138 -5.168 96.938 -30.191 1.00 21.56 +ATOM 1957 N ASN B 139 -0.613 97.325 -38.231 1.00 14.96 +ATOM 1958 CA ASN B 139 0.519 97.337 -39.218 1.00 12.56 +ATOM 1959 C ASN B 139 1.790 97.520 -38.443 1.00 12.18 +ATOM 1960 O ASN B 139 2.277 98.658 -38.204 1.00 12.06 +ATOM 1961 CB ASN B 139 0.269 98.289 -40.419 1.00 12.40 +ATOM 1962 CG ASN B 139 1.417 98.285 -41.448 1.00 12.13 +ATOM 1963 OD1 ASN B 139 1.525 99.198 -42.291 1.00 5.69 +ATOM 1964 ND2 ASN B 139 2.212 97.187 -41.462 1.00 8.79 +ATOM 1965 N THR B 140 2.331 96.396 -37.975 1.00 9.99 +ATOM 1966 CA THR B 140 3.434 96.455 -37.026 1.00 10.22 +ATOM 1967 C THR B 140 4.735 96.731 -37.764 1.00 10.78 +ATOM 1968 O THR B 140 5.424 97.718 -37.508 1.00 10.37 +ATOM 1969 CB THR B 140 3.592 95.116 -36.234 1.00 11.20 +ATOM 1970 OG1 THR B 140 3.922 94.053 -37.120 1.00 10.26 +ATOM 1971 CG2 THR B 140 2.394 94.746 -35.594 1.00 2.00 +ATOM 1972 N ILE B 141 4.992 95.880 -38.747 1.00 11.81 +ATOM 1973 CA ILE B 141 6.255 95.790 -39.452 1.00 10.72 +ATOM 1974 C ILE B 141 5.875 95.830 -40.951 1.00 12.42 +ATOM 1975 O ILE B 141 4.781 95.385 -41.355 1.00 7.30 +ATOM 1976 CB ILE B 141 7.065 94.510 -39.006 1.00 11.91 +ATOM 1977 CG1 ILE B 141 8.147 94.211 -40.039 1.00 8.86 +ATOM 1978 CG2 ILE B 141 6.128 93.292 -38.739 1.00 12.28 +ATOM 1979 CD1 ILE B 141 9.167 95.493 -40.257 1.00 3.62 +ATOM 1980 N SER B 142 6.709 96.523 -41.742 1.00 14.48 +ATOM 1981 CA SER B 142 6.628 96.591 -43.249 1.00 13.70 +ATOM 1982 C SER B 142 8.025 96.659 -43.904 1.00 13.12 +ATOM 1983 O SER B 142 8.828 97.511 -43.611 1.00 11.14 +ATOM 1984 CB SER B 142 5.924 97.861 -43.653 1.00 15.53 +ATOM 1985 OG SER B 142 4.702 98.005 -42.923 1.00 14.03 +ATOM 1986 N PHE B 143 8.274 95.801 -44.875 1.00 11.99 +ATOM 1987 CA PHE B 143 9.587 95.706 -45.468 1.00 11.37 +ATOM 1988 C PHE B 143 9.326 95.531 -46.924 1.00 11.45 +ATOM 1989 O PHE B 143 8.239 95.761 -47.315 1.00 12.79 +ATOM 1990 CB PHE B 143 10.301 94.526 -44.890 1.00 10.71 +ATOM 1991 CG PHE B 143 9.560 93.219 -45.002 1.00 9.49 +ATOM 1992 CD1 PHE B 143 10.106 92.186 -45.648 1.00 18.65 +ATOM 1993 CD2 PHE B 143 8.331 93.022 -44.396 1.00 19.43 +ATOM 1994 CE1 PHE B 143 9.481 90.991 -45.773 1.00 12.40 +ATOM 1995 CE2 PHE B 143 7.697 91.820 -44.463 1.00 19.98 +ATOM 1996 CZ PHE B 143 8.272 90.796 -45.184 1.00 14.91 +ATOM 1997 N GLU B 144 10.294 95.092 -47.693 1.00 13.00 +ATOM 1998 CA GLU B 144 10.170 94.924 -49.116 1.00 14.00 +ATOM 1999 C GLU B 144 10.976 93.757 -49.637 1.00 15.25 +ATOM 2000 O GLU B 144 11.881 93.239 -49.002 1.00 15.56 +ATOM 2001 CB GLU B 144 10.675 96.141 -49.862 1.00 15.88 +ATOM 2002 CG GLU B 144 9.759 97.382 -49.850 1.00 16.61 +ATOM 2003 CD GLU B 144 10.582 98.650 -50.076 1.00 25.88 +ATOM 2004 OE1 GLU B 144 10.004 99.734 -50.402 1.00 24.45 +ATOM 2005 OE2 GLU B 144 11.836 98.527 -49.921 1.00 27.33 +ATOM 2006 N VAL B 145 10.655 93.342 -50.842 1.00 16.09 +ATOM 2007 CA VAL B 145 11.274 92.161 -51.363 1.00 16.73 +ATOM 2008 C VAL B 145 11.813 92.517 -52.690 1.00 16.25 +ATOM 2009 O VAL B 145 11.346 93.406 -53.306 1.00 17.89 +ATOM 2010 CB VAL B 145 10.275 91.022 -51.474 1.00 14.60 +ATOM 2011 CG1 VAL B 145 9.897 90.667 -50.134 1.00 16.65 +ATOM 2012 CG2 VAL B 145 8.988 91.435 -52.283 1.00 15.99 +ATOM 2013 N GLN B 146 12.814 91.803 -53.152 1.00 17.11 +ATOM 2014 CA GLN B 146 13.408 92.204 -54.403 1.00 15.52 +ATOM 2015 C GLN B 146 13.434 91.066 -55.360 1.00 14.76 +ATOM 2016 O GLN B 146 13.734 89.925 -54.991 1.00 12.62 +ATOM 2017 CB GLN B 146 14.852 92.695 -54.164 1.00 15.29 +ATOM 2018 CG GLN B 146 14.915 93.883 -53.203 1.00 15.56 +ATOM 2019 CD GLN B 146 16.273 94.492 -53.179 1.00 18.50 +ATOM 2020 OE1 GLN B 146 17.342 93.781 -53.079 1.00 18.79 +ATOM 2021 NE2 GLN B 146 16.291 95.800 -53.332 1.00 18.71 +ATOM 2022 N THR B 147 13.218 91.384 -56.629 1.00 14.53 +ATOM 2023 CA THR B 147 13.246 90.289 -57.663 1.00 12.61 +ATOM 2024 C THR B 147 13.786 90.853 -59.005 1.00 11.23 +ATOM 2025 O THR B 147 13.910 92.079 -59.168 1.00 10.99 +ATOM 2026 CB THR B 147 11.877 89.794 -57.949 1.00 11.13 +ATOM 2027 OG1 THR B 147 11.982 88.639 -58.863 1.00 11.61 +ATOM 2028 CG2 THR B 147 11.081 90.946 -58.616 1.00 5.83 +ATOM 2029 N ASP B 148 14.115 89.978 -59.937 1.00 10.18 +ATOM 2030 CA ASP B 148 14.563 90.373 -61.257 1.00 10.48 +ATOM 2031 C ASP B 148 13.474 90.219 -62.298 1.00 11.60 +ATOM 2032 O ASP B 148 13.622 90.804 -63.393 1.00 12.41 +ATOM 2033 CB ASP B 148 15.841 89.592 -61.685 1.00 9.84 +ATOM 2034 CG ASP B 148 15.558 88.075 -61.807 1.00 11.48 +ATOM 2035 OD1 ASP B 148 16.421 87.265 -62.192 1.00 4.81 +ATOM 2036 OD2 ASP B 148 14.466 87.683 -61.423 1.00 7.10 +ATOM 2037 N LYS B 149 12.332 89.534 -61.997 1.00 11.88 +ATOM 2038 CA LYS B 149 11.258 89.381 -62.974 1.00 10.08 +ATOM 2039 C LYS B 149 10.382 90.661 -63.193 1.00 11.09 +ATOM 2040 O LYS B 149 10.161 91.470 -62.235 1.00 12.10 +ATOM 2041 CB LYS B 149 10.389 88.174 -62.594 1.00 11.55 +ATOM 2042 CG LYS B 149 11.188 87.045 -61.819 1.00 7.50 +ATOM 2043 CD LYS B 149 12.368 86.532 -62.637 1.00 2.00 +ATOM 2044 CE LYS B 149 12.881 85.112 -62.243 1.00 3.24 +ATOM 2045 NZ LYS B 149 13.152 84.927 -60.827 1.00 2.00 +ATOM 2046 N LYS B 150 9.764 90.813 -64.379 1.00 10.58 +ATOM 2047 CA LYS B 150 8.923 92.106 -64.677 1.00 9.53 +ATOM 2048 C LYS B 150 7.539 91.632 -64.457 1.00 11.23 +ATOM 2049 O LYS B 150 6.500 92.418 -64.529 1.00 10.14 +ATOM 2050 CB LYS B 150 9.052 92.532 -66.136 1.00 4.52 +ATOM 2051 CG LYS B 150 8.851 94.008 -66.451 1.00 13.20 +ATOM 2052 CD LYS B 150 9.400 94.300 -67.839 1.00 9.55 +ATOM 2053 CE LYS B 150 10.997 94.288 -67.822 1.00 4.98 +ATOM 2054 NZ LYS B 150 11.424 94.556 -69.223 1.00 4.30 +ATOM 2055 N SER B 151 7.503 90.300 -64.323 1.00 9.23 +ATOM 2056 CA SER B 151 6.316 89.645 -63.928 1.00 10.30 +ATOM 2057 C SER B 151 6.768 88.289 -63.338 1.00 11.72 +ATOM 2058 O SER B 151 7.337 87.448 -64.084 1.00 8.10 +ATOM 2059 CB SER B 151 5.377 89.450 -65.116 1.00 10.96 +ATOM 2060 OG SER B 151 4.585 88.212 -64.909 1.00 14.65 +ATOM 2061 N VAL B 152 6.455 88.057 -62.037 1.00 11.10 +ATOM 2062 CA VAL B 152 7.048 86.941 -61.284 1.00 9.74 +ATOM 2063 C VAL B 152 6.031 86.059 -60.641 1.00 10.99 +ATOM 2064 O VAL B 152 4.885 86.505 -60.445 1.00 6.61 +ATOM 2065 CB VAL B 152 7.801 87.481 -60.116 1.00 9.35 +ATOM 2066 CG1 VAL B 152 6.878 88.376 -59.353 1.00 11.35 +ATOM 2067 CG2 VAL B 152 8.253 86.384 -59.300 1.00 13.03 +ATOM 2068 N THR B 153 6.510 84.848 -60.248 1.00 11.20 +ATOM 2069 CA THR B 153 5.698 83.768 -59.709 1.00 11.26 +ATOM 2070 C THR B 153 5.340 84.185 -58.299 1.00 12.21 +ATOM 2071 O THR B 153 6.251 84.416 -57.503 1.00 12.96 +ATOM 2072 CB THR B 153 6.433 82.432 -59.655 1.00 11.29 +ATOM 2073 OG1 THR B 153 7.814 82.597 -59.311 1.00 11.34 +ATOM 2074 CG2 THR B 153 6.466 81.805 -60.952 1.00 12.78 +ATOM 2075 N ALA B 154 4.019 84.290 -57.955 1.00 12.08 +ATOM 2076 CA ALA B 154 3.649 84.533 -56.565 1.00 9.26 +ATOM 2077 C ALA B 154 4.533 83.702 -55.618 1.00 11.16 +ATOM 2078 O ALA B 154 4.940 84.181 -54.553 1.00 12.36 +ATOM 2079 CB ALA B 154 2.205 84.209 -56.320 1.00 9.88 +ATOM 2080 N GLN B 155 4.785 82.440 -55.964 1.00 12.24 +ATOM 2081 CA GLN B 155 5.619 81.588 -55.156 1.00 11.20 +ATOM 2082 C GLN B 155 6.899 82.299 -54.858 1.00 11.78 +ATOM 2083 O GLN B 155 7.191 82.525 -53.686 1.00 12.77 +ATOM 2084 CB GLN B 155 5.908 80.251 -55.863 1.00 11.22 +ATOM 2085 CG GLN B 155 6.855 79.389 -55.121 1.00 9.44 +ATOM 2086 CD GLN B 155 6.851 78.024 -55.598 1.00 12.25 +ATOM 2087 OE1 GLN B 155 7.563 77.137 -55.072 1.00 14.74 +ATOM 2088 NE2 GLN B 155 6.021 77.785 -56.576 1.00 12.35 +ATOM 2089 N GLU B 156 7.640 82.714 -55.879 1.00 12.68 +ATOM 2090 CA GLU B 156 8.891 83.439 -55.654 1.00 11.50 +ATOM 2091 C GLU B 156 8.637 84.443 -54.618 1.00 10.38 +ATOM 2092 O GLU B 156 9.384 84.522 -53.634 1.00 12.43 +ATOM 2093 CB GLU B 156 9.405 84.209 -56.862 1.00 11.73 +ATOM 2094 CG GLU B 156 10.798 84.824 -56.532 1.00 10.22 +ATOM 2095 CD GLU B 156 11.506 85.410 -57.710 1.00 10.70 +ATOM 2096 OE1 GLU B 156 12.296 86.337 -57.499 1.00 10.68 +ATOM 2097 OE2 GLU B 156 11.198 85.056 -58.862 1.00 10.69 +ATOM 2098 N LEU B 157 7.605 85.247 -54.803 1.00 9.38 +ATOM 2099 CA LEU B 157 7.452 86.402 -53.926 1.00 6.92 +ATOM 2100 C LEU B 157 7.151 85.981 -52.523 1.00 9.33 +ATOM 2101 O LEU B 157 7.821 86.443 -51.555 1.00 7.71 +ATOM 2102 CB LEU B 157 6.296 87.275 -54.392 1.00 7.19 +ATOM 2103 CG LEU B 157 6.432 88.273 -55.528 1.00 4.70 +ATOM 2104 CD1 LEU B 157 5.233 89.109 -55.484 1.00 9.57 +ATOM 2105 CD2 LEU B 157 7.750 89.060 -55.364 1.00 2.23 +ATOM 2106 N ASP B 158 6.125 85.108 -52.393 1.00 6.81 +ATOM 2107 CA ASP B 158 5.819 84.524 -51.116 1.00 9.26 +ATOM 2108 C ASP B 158 7.054 84.005 -50.379 1.00 9.19 +ATOM 2109 O ASP B 158 7.252 84.374 -49.231 1.00 8.82 +ATOM 2110 CB ASP B 158 4.784 83.418 -51.365 1.00 11.98 +ATOM 2111 CG ASP B 158 4.422 82.679 -50.145 1.00 16.30 +ATOM 2112 OD1 ASP B 158 3.748 83.262 -49.219 1.00 14.32 +ATOM 2113 OD2 ASP B 158 4.880 81.525 -50.123 1.00 19.46 +ATOM 2114 N ILE B 159 7.863 83.122 -51.007 1.00 9.30 +ATOM 2115 CA ILE B 159 8.998 82.477 -50.346 1.00 8.37 +ATOM 2116 C ILE B 159 9.803 83.588 -49.644 1.00 10.33 +ATOM 2117 O ILE B 159 9.997 83.623 -48.443 1.00 7.57 +ATOM 2118 CB ILE B 159 9.929 81.735 -51.351 1.00 11.06 +ATOM 2119 CG1 ILE B 159 9.363 80.388 -51.909 1.00 7.96 +ATOM 2120 CG2 ILE B 159 11.177 81.314 -50.633 1.00 9.39 +ATOM 2121 CD1 ILE B 159 7.844 80.183 -51.454 1.00 17.04 +ATOM 2122 N LYS B 160 10.165 84.572 -50.452 1.00 11.82 +ATOM 2123 CA LYS B 160 11.039 85.659 -50.114 1.00 11.64 +ATOM 2124 C LYS B 160 10.470 86.359 -48.872 1.00 11.98 +ATOM 2125 O LYS B 160 11.216 86.627 -47.920 1.00 12.74 +ATOM 2126 CB LYS B 160 11.194 86.610 -51.340 1.00 12.67 +ATOM 2127 CG LYS B 160 12.181 86.122 -52.431 1.00 9.61 +ATOM 2128 CD LYS B 160 12.580 87.203 -53.487 1.00 11.23 +ATOM 2129 CE LYS B 160 13.616 86.635 -54.541 1.00 9.99 +ATOM 2130 NZ LYS B 160 14.115 87.376 -55.820 1.00 5.35 +ATOM 2131 N ALA B 161 9.146 86.534 -48.838 1.00 12.01 +ATOM 2132 CA ALA B 161 8.426 87.120 -47.715 1.00 11.13 +ATOM 2133 C ALA B 161 8.716 86.295 -46.441 1.00 11.55 +ATOM 2134 O ALA B 161 9.305 86.799 -45.452 1.00 9.66 +ATOM 2135 CB ALA B 161 6.886 87.065 -48.056 1.00 12.32 +ATOM 2136 N ARG B 162 8.197 85.055 -46.442 1.00 11.54 +ATOM 2137 CA ARG B 162 8.422 84.079 -45.400 1.00 9.79 +ATOM 2138 C ARG B 162 9.892 83.993 -44.978 1.00 9.42 +ATOM 2139 O ARG B 162 10.168 84.068 -43.811 1.00 10.61 +ATOM 2140 CB ARG B 162 7.896 82.740 -45.885 1.00 10.88 +ATOM 2141 CG ARG B 162 6.352 82.681 -45.804 1.00 13.06 +ATOM 2142 CD ARG B 162 5.850 81.273 -46.220 1.00 10.66 +ATOM 2143 NE ARG B 162 4.394 81.194 -46.520 1.00 10.75 +ATOM 2144 CZ ARG B 162 3.785 80.040 -46.788 1.00 9.56 +ATOM 2145 NH1 ARG B 162 4.494 78.951 -46.798 1.00 8.33 +ATOM 2146 NH2 ARG B 162 2.508 79.945 -47.064 1.00 10.35 +ATOM 2147 N ASN B 163 10.835 83.795 -45.876 1.00 10.21 +ATOM 2148 CA ASN B 163 12.235 83.716 -45.525 1.00 12.67 +ATOM 2149 C ASN B 163 12.604 84.864 -44.587 1.00 15.05 +ATOM 2150 O ASN B 163 13.316 84.622 -43.558 1.00 17.57 +ATOM 2151 CB ASN B 163 13.070 83.786 -46.788 1.00 14.36 +ATOM 2152 CG ASN B 163 14.512 83.980 -46.551 1.00 14.15 +ATOM 2153 OD1 ASN B 163 15.211 83.055 -46.280 1.00 11.96 +ATOM 2154 ND2 ASN B 163 15.004 85.206 -46.822 1.00 24.48 +ATOM 2155 N PHE B 164 12.080 86.093 -44.849 1.00 15.44 +ATOM 2156 CA PHE B 164 12.399 87.286 -44.019 1.00 15.88 +ATOM 2157 C PHE B 164 11.749 87.102 -42.681 1.00 16.37 +ATOM 2158 O PHE B 164 12.455 87.126 -41.657 1.00 16.67 +ATOM 2159 CB PHE B 164 11.861 88.609 -44.588 1.00 17.00 +ATOM 2160 CG PHE B 164 12.462 89.877 -43.968 1.00 14.90 +ATOM 2161 CD1 PHE B 164 13.725 90.325 -44.338 1.00 13.56 +ATOM 2162 CD2 PHE B 164 11.668 90.727 -43.203 1.00 15.63 +ATOM 2163 CE1 PHE B 164 14.224 91.559 -43.866 1.00 13.87 +ATOM 2164 CE2 PHE B 164 12.157 91.868 -42.730 1.00 19.60 +ATOM 2165 CZ PHE B 164 13.479 92.294 -43.064 1.00 18.93 +ATOM 2166 N LEU B 165 10.410 86.953 -42.669 1.00 15.37 +ATOM 2167 CA LEU B 165 9.702 86.666 -41.401 1.00 13.55 +ATOM 2168 C LEU B 165 10.424 85.562 -40.539 1.00 13.06 +ATOM 2169 O LEU B 165 10.520 85.713 -39.307 1.00 11.08 +ATOM 2170 CB LEU B 165 8.245 86.377 -41.674 1.00 13.17 +ATOM 2171 CG LEU B 165 7.361 87.729 -41.740 1.00 13.02 +ATOM 2172 CD1 LEU B 165 8.178 89.013 -41.878 1.00 11.78 +ATOM 2173 CD2 LEU B 165 6.474 87.628 -42.851 1.00 6.61 +ATOM 2174 N ILE B 166 10.884 84.469 -41.152 1.00 11.42 +ATOM 2175 CA ILE B 166 11.692 83.493 -40.416 1.00 11.67 +ATOM 2176 C ILE B 166 12.885 84.313 -39.938 1.00 10.13 +ATOM 2177 O ILE B 166 13.040 84.607 -38.744 1.00 10.32 +ATOM 2178 CB ILE B 166 12.252 82.345 -41.291 1.00 11.20 +ATOM 2179 CG1 ILE B 166 11.249 81.284 -41.675 1.00 11.84 +ATOM 2180 CG2 ILE B 166 13.248 81.641 -40.507 1.00 11.60 +ATOM 2181 CD1 ILE B 166 9.884 81.831 -42.041 1.00 22.91 +ATOM 2182 N ASN B 167 13.770 84.714 -40.837 1.00 11.87 +ATOM 2183 CA ASN B 167 14.978 85.474 -40.340 1.00 14.05 +ATOM 2184 C ASN B 167 14.829 86.695 -39.391 1.00 12.90 +ATOM 2185 O ASN B 167 15.831 87.273 -38.896 1.00 13.51 +ATOM 2186 CB ASN B 167 15.834 85.843 -41.520 1.00 14.78 +ATOM 2187 CG ASN B 167 16.375 84.558 -42.230 1.00 19.05 +ATOM 2188 OD1 ASN B 167 15.645 83.560 -42.347 1.00 14.46 +ATOM 2189 ND2 ASN B 167 17.676 84.566 -42.610 1.00 19.30 +ATOM 2190 N LYS B 168 13.615 87.148 -39.125 1.00 11.26 +ATOM 2191 CA LYS B 168 13.500 88.395 -38.258 1.00 11.77 +ATOM 2192 C LYS B 168 12.337 88.450 -37.256 1.00 12.15 +ATOM 2193 O LYS B 168 12.322 89.311 -36.316 1.00 12.84 +ATOM 2194 CB LYS B 168 13.505 89.680 -39.095 1.00 9.20 +ATOM 2195 CG LYS B 168 14.681 89.812 -40.078 1.00 10.37 +ATOM 2196 CD LYS B 168 15.794 90.757 -39.535 1.00 8.01 +ATOM 2197 CE LYS B 168 17.213 90.346 -40.138 1.00 15.79 +ATOM 2198 NZ LYS B 168 17.281 88.821 -40.091 1.00 16.18 +ATOM 2199 N LYS B 169 11.339 87.613 -37.467 1.00 13.05 +ATOM 2200 CA LYS B 169 10.094 87.567 -36.613 1.00 12.54 +ATOM 2201 C LYS B 169 9.630 86.120 -36.246 1.00 13.48 +ATOM 2202 O LYS B 169 8.418 85.868 -35.965 1.00 10.89 +ATOM 2203 CB LYS B 169 8.916 88.327 -37.262 1.00 13.42 +ATOM 2204 CG LYS B 169 8.749 89.804 -36.680 1.00 17.03 +ATOM 2205 CD LYS B 169 7.947 89.896 -35.456 1.00 14.89 +ATOM 2206 CE LYS B 169 7.454 91.335 -35.199 1.00 16.37 +ATOM 2207 NZ LYS B 169 6.425 91.315 -34.085 1.00 15.63 +ATOM 2208 N ASN B 170 10.593 85.201 -36.191 1.00 12.08 +ATOM 2209 CA ASN B 170 10.322 83.812 -35.828 1.00 12.48 +ATOM 2210 C ASN B 170 9.004 83.244 -36.324 1.00 12.71 +ATOM 2211 O ASN B 170 8.240 82.589 -35.537 1.00 14.21 +ATOM 2212 CB ASN B 170 10.468 83.548 -34.334 1.00 11.37 +ATOM 2213 CG ASN B 170 11.920 83.693 -33.827 1.00 17.78 +ATOM 2214 OD1 ASN B 170 12.516 84.844 -33.851 1.00 15.93 +ATOM 2215 ND2 ASN B 170 12.530 82.540 -33.361 1.00 15.97 +ATOM 2216 N LEU B 171 8.770 83.362 -37.618 1.00 12.00 +ATOM 2217 CA LEU B 171 7.446 82.934 -38.152 1.00 13.94 +ATOM 2218 C LEU B 171 7.249 81.443 -37.909 1.00 12.54 +ATOM 2219 O LEU B 171 6.137 81.008 -37.725 1.00 12.15 +ATOM 2220 CB LEU B 171 7.261 83.317 -39.637 1.00 13.40 +ATOM 2221 CG LEU B 171 6.274 82.567 -40.512 1.00 14.34 +ATOM 2222 CD1 LEU B 171 4.844 83.009 -40.145 1.00 7.49 +ATOM 2223 CD2 LEU B 171 6.735 82.999 -41.949 1.00 8.00 +ATOM 2224 N TYR B 172 8.341 80.728 -37.855 1.00 10.81 +ATOM 2225 CA TYR B 172 8.365 79.256 -37.737 1.00 11.68 +ATOM 2226 C TYR B 172 9.645 79.034 -36.906 1.00 12.20 +ATOM 2227 O TYR B 172 10.677 79.740 -37.096 1.00 10.17 +ATOM 2228 CB TYR B 172 8.570 78.541 -39.088 1.00 11.85 +ATOM 2229 CG TYR B 172 7.468 78.762 -40.131 1.00 9.76 +ATOM 2230 CD1 TYR B 172 7.741 79.149 -41.451 1.00 7.06 +ATOM 2231 CD2 TYR B 172 6.145 78.621 -39.779 1.00 10.34 +ATOM 2232 CE1 TYR B 172 6.648 79.451 -42.338 1.00 9.66 +ATOM 2233 CE2 TYR B 172 5.073 78.813 -40.713 1.00 4.52 +ATOM 2234 CZ TYR B 172 5.331 79.239 -41.922 1.00 7.82 +ATOM 2235 OH TYR B 172 4.253 79.404 -42.710 1.00 8.43 +ATOM 2236 N GLU B 173 9.500 78.171 -35.925 1.00 10.42 +ATOM 2237 CA GLU B 173 10.576 77.696 -35.098 1.00 10.75 +ATOM 2238 C GLU B 173 10.569 76.151 -35.102 1.00 8.85 +ATOM 2239 O GLU B 173 9.491 75.561 -35.281 1.00 8.01 +ATOM 2240 CB GLU B 173 10.446 78.222 -33.678 1.00 10.73 +ATOM 2241 CG GLU B 173 11.265 79.448 -33.450 1.00 12.19 +ATOM 2242 CD GLU B 173 11.168 80.039 -32.022 1.00 15.69 +ATOM 2243 OE1 GLU B 173 10.013 80.268 -31.509 1.00 15.58 +ATOM 2244 OE2 GLU B 173 12.274 80.389 -31.525 1.00 12.51 +ATOM 2245 N PHE B 174 11.758 75.549 -34.925 1.00 6.15 +ATOM 2246 CA PHE B 174 11.932 74.151 -34.929 1.00 8.07 +ATOM 2247 C PHE B 174 10.870 73.308 -34.207 1.00 9.68 +ATOM 2248 O PHE B 174 10.626 72.209 -34.646 1.00 9.78 +ATOM 2249 CB PHE B 174 13.303 73.732 -34.570 1.00 7.52 +ATOM 2250 CG PHE B 174 13.510 72.266 -34.568 1.00 5.79 +ATOM 2251 CD1 PHE B 174 14.065 71.623 -35.663 1.00 14.25 +ATOM 2252 CD2 PHE B 174 13.263 71.536 -33.446 1.00 9.44 +ATOM 2253 CE1 PHE B 174 14.391 70.235 -35.653 1.00 10.77 +ATOM 2254 CE2 PHE B 174 13.485 70.101 -33.390 1.00 10.57 +ATOM 2255 CZ PHE B 174 14.040 69.450 -34.497 1.00 12.18 +ATOM 2256 N ASN B 175 10.204 73.806 -33.170 1.00 12.47 +ATOM 2257 CA ASN B 175 9.083 73.005 -32.528 1.00 13.00 +ATOM 2258 C ASN B 175 7.697 73.473 -32.777 1.00 12.75 +ATOM 2259 O ASN B 175 6.675 72.740 -32.556 1.00 16.51 +ATOM 2260 CB ASN B 175 9.316 72.909 -31.030 1.00 12.93 +ATOM 2261 CG ASN B 175 10.835 72.902 -30.648 1.00 19.64 +ATOM 2262 OD1 ASN B 175 11.562 73.894 -30.895 1.00 24.36 +ATOM 2263 ND2 ASN B 175 11.309 71.787 -30.048 1.00 18.24 +ATOM 2264 N SER B 176 7.597 74.751 -33.083 1.00 12.74 +ATOM 2265 CA SER B 176 6.358 75.376 -33.393 1.00 12.21 +ATOM 2266 C SER B 176 6.504 76.858 -33.733 1.00 12.97 +ATOM 2267 O SER B 176 7.577 77.313 -34.215 1.00 13.11 +ATOM 2268 CB SER B 176 5.358 75.164 -32.278 1.00 14.14 +ATOM 2269 OG SER B 176 4.137 75.662 -32.658 1.00 7.94 +ATOM 2270 N SER B 177 5.427 77.594 -33.519 1.00 10.45 +ATOM 2271 CA SER B 177 5.393 79.010 -33.915 1.00 12.73 +ATOM 2272 C SER B 177 4.541 79.885 -32.965 1.00 12.63 +ATOM 2273 O SER B 177 3.448 79.464 -32.507 1.00 11.87 +ATOM 2274 CB SER B 177 4.833 79.114 -35.350 1.00 12.31 +ATOM 2275 OG SER B 177 5.052 80.370 -35.936 1.00 11.70 +ATOM 2276 N PRO B 178 5.080 81.076 -32.644 1.00 12.02 +ATOM 2277 CA PRO B 178 4.547 82.091 -31.802 1.00 9.04 +ATOM 2278 C PRO B 178 3.199 82.494 -32.270 1.00 8.64 +ATOM 2279 O PRO B 178 2.496 83.197 -31.526 1.00 10.15 +ATOM 2280 CB PRO B 178 5.504 83.279 -32.044 1.00 6.82 +ATOM 2281 CG PRO B 178 6.732 82.693 -32.542 1.00 10.75 +ATOM 2282 CD PRO B 178 6.362 81.497 -33.266 1.00 10.69 +ATOM 2283 N TYR B 179 2.828 82.127 -33.485 1.00 8.35 +ATOM 2284 CA TYR B 179 1.535 82.531 -34.083 1.00 7.55 +ATOM 2285 C TYR B 179 0.545 81.338 -34.147 1.00 9.22 +ATOM 2286 O TYR B 179 0.978 80.119 -34.091 1.00 7.45 +ATOM 2287 CB TYR B 179 1.749 83.185 -35.439 1.00 7.94 +ATOM 2288 CG TYR B 179 2.835 84.308 -35.407 1.00 9.55 +ATOM 2289 CD1 TYR B 179 4.125 84.015 -35.696 1.00 4.63 +ATOM 2290 CD2 TYR B 179 2.489 85.691 -35.052 1.00 5.68 +ATOM 2291 CE1 TYR B 179 5.148 85.040 -35.661 1.00 9.84 +ATOM 2292 CE2 TYR B 179 3.437 86.672 -35.060 1.00 10.92 +ATOM 2293 CZ TYR B 179 4.731 86.347 -35.363 1.00 7.69 +ATOM 2294 OH TYR B 179 5.601 87.296 -35.362 1.00 11.82 +ATOM 2295 N GLU B 180 -0.758 81.659 -34.154 1.00 7.58 +ATOM 2296 CA GLU B 180 -1.771 80.611 -34.103 1.00 8.20 +ATOM 2297 C GLU B 180 -2.225 80.392 -35.524 1.00 9.69 +ATOM 2298 O GLU B 180 -2.495 79.213 -35.937 1.00 12.55 +ATOM 2299 CB GLU B 180 -2.968 81.073 -33.226 1.00 9.88 +ATOM 2300 CG GLU B 180 -4.214 80.055 -33.074 1.00 7.74 +ATOM 2301 CD GLU B 180 -3.815 78.698 -32.652 1.00 14.00 +ATOM 2302 OE1 GLU B 180 -4.718 77.859 -32.381 1.00 13.19 +ATOM 2303 OE2 GLU B 180 -2.594 78.441 -32.539 1.00 14.28 +ATOM 2304 N THR B 181 -2.340 81.495 -36.291 1.00 7.35 +ATOM 2305 CA THR B 181 -2.758 81.443 -37.668 1.00 5.80 +ATOM 2306 C THR B 181 -2.063 82.479 -38.501 1.00 8.40 +ATOM 2307 O THR B 181 -1.553 83.505 -37.992 1.00 8.91 +ATOM 2308 CB THR B 181 -4.217 81.805 -37.857 1.00 6.75 +ATOM 2309 OG1 THR B 181 -4.375 83.227 -37.709 1.00 3.57 +ATOM 2310 CG2 THR B 181 -5.036 81.183 -36.781 1.00 9.08 +ATOM 2311 N GLY B 182 -2.142 82.311 -39.822 1.00 10.56 +ATOM 2312 CA GLY B 182 -1.544 83.286 -40.758 1.00 10.08 +ATOM 2313 C GLY B 182 -1.610 82.947 -42.226 1.00 9.33 +ATOM 2314 O GLY B 182 -1.493 81.779 -42.637 1.00 11.90 +ATOM 2315 N TYR B 183 -1.868 83.965 -43.020 1.00 10.65 +ATOM 2316 CA TYR B 183 -2.120 83.795 -44.454 1.00 9.89 +ATOM 2317 C TYR B 183 -1.543 84.942 -45.226 1.00 8.57 +ATOM 2318 O TYR B 183 -1.530 86.077 -44.750 1.00 9.83 +ATOM 2319 CB TYR B 183 -3.624 83.631 -44.720 1.00 9.39 +ATOM 2320 CG TYR B 183 -4.399 84.770 -44.286 1.00 8.52 +ATOM 2321 CD1 TYR B 183 -4.479 85.875 -45.086 1.00 11.80 +ATOM 2322 CD2 TYR B 183 -5.080 84.771 -43.095 1.00 10.88 +ATOM 2323 CE1 TYR B 183 -5.115 86.953 -44.720 1.00 6.52 +ATOM 2324 CE2 TYR B 183 -5.779 85.899 -42.704 1.00 12.75 +ATOM 2325 CZ TYR B 183 -5.731 87.021 -43.535 1.00 11.06 +ATOM 2326 OH TYR B 183 -6.374 88.211 -43.253 1.00 7.67 +ATOM 2327 N ILE B 184 -1.031 84.654 -46.405 1.00 9.90 +ATOM 2328 CA ILE B 184 -0.388 85.700 -47.205 1.00 10.65 +ATOM 2329 C ILE B 184 -1.317 86.012 -48.368 1.00 11.31 +ATOM 2330 O ILE B 184 -1.555 85.121 -49.199 1.00 11.43 +ATOM 2331 CB ILE B 184 1.035 85.376 -47.623 1.00 9.55 +ATOM 2332 CG1 ILE B 184 1.540 86.523 -48.481 1.00 11.59 +ATOM 2333 CG2 ILE B 184 1.133 84.079 -48.420 1.00 7.45 +ATOM 2334 CD1 ILE B 184 3.055 86.502 -48.734 1.00 2.00 +ATOM 2335 N LYS B 185 -1.922 87.214 -48.352 1.00 11.47 +ATOM 2336 CA LYS B 185 -2.835 87.668 -49.404 1.00 10.17 +ATOM 2337 C LYS B 185 -2.159 88.672 -50.310 1.00 10.31 +ATOM 2338 O LYS B 185 -1.532 89.563 -49.758 1.00 9.95 +ATOM 2339 CB LYS B 185 -4.051 88.357 -48.798 1.00 9.79 +ATOM 2340 CG LYS B 185 -4.768 89.267 -49.747 1.00 6.30 +ATOM 2341 CD LYS B 185 -5.563 90.327 -48.982 1.00 10.91 +ATOM 2342 CE LYS B 185 -6.862 89.796 -48.284 1.00 7.86 +ATOM 2343 NZ LYS B 185 -7.989 89.703 -49.318 1.00 5.30 +ATOM 2344 N PHE B 186 -2.414 88.522 -51.635 1.00 9.12 +ATOM 2345 CA PHE B 186 -1.964 89.335 -52.784 1.00 10.62 +ATOM 2346 C PHE B 186 -3.098 90.156 -53.455 1.00 12.24 +ATOM 2347 O PHE B 186 -4.298 89.748 -53.549 1.00 10.76 +ATOM 2348 CB PHE B 186 -1.213 88.516 -53.906 1.00 9.75 +ATOM 2349 CG PHE B 186 0.022 87.762 -53.438 1.00 9.80 +ATOM 2350 CD1 PHE B 186 -0.134 86.622 -52.682 1.00 11.65 +ATOM 2351 CD2 PHE B 186 1.306 88.160 -53.817 1.00 3.11 +ATOM 2352 CE1 PHE B 186 0.994 85.877 -52.255 1.00 16.27 +ATOM 2353 CE2 PHE B 186 2.389 87.450 -53.410 1.00 15.26 +ATOM 2354 CZ PHE B 186 2.244 86.292 -52.600 1.00 6.63 +ATOM 2355 N ILE B 187 -2.700 91.335 -53.942 1.00 11.90 +ATOM 2356 CA ILE B 187 -3.582 92.250 -54.580 1.00 12.57 +ATOM 2357 C ILE B 187 -3.041 92.600 -55.941 1.00 14.79 +ATOM 2358 O ILE B 187 -1.846 93.039 -56.077 1.00 16.42 +ATOM 2359 CB ILE B 187 -3.715 93.431 -53.735 1.00 13.01 +ATOM 2360 CG1 ILE B 187 -4.226 93.007 -52.311 1.00 16.00 +ATOM 2361 CG2 ILE B 187 -4.758 94.386 -54.373 1.00 15.42 +ATOM 2362 CD1 ILE B 187 -4.528 94.141 -51.308 1.00 10.51 +ATOM 2363 N GLU B 188 -3.836 92.355 -56.982 1.00 15.05 +ATOM 2364 CA GLU B 188 -3.408 92.707 -58.334 1.00 14.95 +ATOM 2365 C GLU B 188 -4.027 94.071 -58.816 1.00 19.36 +ATOM 2366 O GLU B 188 -5.206 94.374 -58.606 1.00 18.43 +ATOM 2367 CB GLU B 188 -3.804 91.576 -59.273 1.00 17.01 +ATOM 2368 CG GLU B 188 -2.806 90.476 -59.373 1.00 12.13 +ATOM 2369 CD GLU B 188 -3.221 89.365 -60.378 1.00 13.05 +ATOM 2370 OE1 GLU B 188 -4.321 88.737 -60.229 1.00 10.21 +ATOM 2371 OE2 GLU B 188 -2.443 89.176 -61.327 1.00 10.67 +ATOM 2372 N ASN B 189 -3.182 94.892 -59.418 1.00 19.45 +ATOM 2373 CA ASN B 189 -3.527 96.195 -59.949 1.00 20.35 +ATOM 2374 C ASN B 189 -4.976 96.278 -60.436 1.00 20.82 +ATOM 2375 O ASN B 189 -5.691 97.232 -60.105 1.00 20.40 +ATOM 2376 CB ASN B 189 -2.462 96.539 -61.019 1.00 20.40 +ATOM 2377 CG ASN B 189 -2.371 97.982 -61.313 1.00 22.90 +ATOM 2378 OD1 ASN B 189 -1.446 98.399 -62.053 1.00 19.48 +ATOM 2379 ND2 ASN B 189 -3.348 98.783 -60.807 1.00 20.53 +ATOM 2380 N ASN B 190 -5.448 95.201 -61.065 1.00 22.20 +ATOM 2381 CA ASN B 190 -6.825 95.098 -61.558 1.00 24.24 +ATOM 2382 C ASN B 190 -7.914 95.023 -60.459 1.00 24.69 +ATOM 2383 O ASN B 190 -9.077 95.542 -60.629 1.00 25.12 +ATOM 2384 CB ASN B 190 -6.974 93.922 -62.575 1.00 22.98 +ATOM 2385 CG ASN B 190 -6.899 92.603 -61.943 1.00 24.78 +ATOM 2386 OD1 ASN B 190 -7.526 92.379 -60.912 1.00 22.45 +ATOM 2387 ND2 ASN B 190 -6.111 91.662 -62.565 1.00 29.35 +ATOM 2388 N GLY B 191 -7.535 94.384 -59.353 1.00 23.82 +ATOM 2389 CA GLY B 191 -8.432 94.063 -58.212 1.00 23.15 +ATOM 2390 C GLY B 191 -8.493 92.564 -57.899 1.00 22.31 +ATOM 2391 O GLY B 191 -9.385 92.085 -57.250 1.00 22.97 +ATOM 2392 N ASN B 192 -7.533 91.811 -58.346 1.00 21.65 +ATOM 2393 CA ASN B 192 -7.634 90.412 -58.000 1.00 22.72 +ATOM 2394 C ASN B 192 -6.888 90.259 -56.722 1.00 21.77 +ATOM 2395 O ASN B 192 -5.828 90.871 -56.502 1.00 22.82 +ATOM 2396 CB ASN B 192 -7.213 89.485 -59.140 1.00 22.16 +ATOM 2397 CG ASN B 192 -7.340 88.019 -58.780 1.00 23.83 +ATOM 2398 OD1 ASN B 192 -8.445 87.499 -58.582 1.00 28.16 +ATOM 2399 ND2 ASN B 192 -6.202 87.341 -58.688 1.00 15.99 +ATOM 2400 N THR B 193 -7.516 89.556 -55.813 1.00 22.25 +ATOM 2401 CA THR B 193 -6.939 89.344 -54.528 1.00 23.00 +ATOM 2402 C THR B 193 -7.088 87.890 -54.172 1.00 22.98 +ATOM 2403 O THR B 193 -8.237 87.347 -54.187 1.00 23.92 +ATOM 2404 CB THR B 193 -7.653 90.154 -53.441 1.00 24.01 +ATOM 2405 OG1 THR B 193 -9.071 89.922 -53.495 1.00 27.20 +ATOM 2406 CG2 THR B 193 -7.330 91.673 -53.524 1.00 25.14 +ATOM 2407 N PHE B 194 -5.977 87.264 -53.775 1.00 20.38 +ATOM 2408 CA PHE B 194 -6.001 85.844 -53.397 1.00 19.18 +ATOM 2409 C PHE B 194 -5.067 85.592 -52.208 1.00 18.89 +ATOM 2410 O PHE B 194 -4.134 86.334 -51.997 1.00 21.99 +ATOM 2411 CB PHE B 194 -5.628 84.944 -54.586 1.00 17.29 +ATOM 2412 CG PHE B 194 -4.247 85.218 -55.194 1.00 18.77 +ATOM 2413 CD1 PHE B 194 -3.169 84.380 -54.924 1.00 12.76 +ATOM 2414 CD2 PHE B 194 -4.047 86.286 -56.084 1.00 13.96 +ATOM 2415 CE1 PHE B 194 -1.951 84.623 -55.515 1.00 11.06 +ATOM 2416 CE2 PHE B 194 -2.787 86.529 -56.635 1.00 12.71 +ATOM 2417 CZ PHE B 194 -1.763 85.671 -56.366 1.00 8.39 +ATOM 2418 N TRP B 195 -5.338 84.619 -51.381 1.00 17.64 +ATOM 2419 CA TRP B 195 -4.539 84.404 -50.150 1.00 16.18 +ATOM 2420 C TRP B 195 -4.153 82.918 -50.037 1.00 15.37 +ATOM 2421 O TRP B 195 -4.823 82.064 -50.592 1.00 17.63 +ATOM 2422 CB TRP B 195 -5.301 84.892 -48.904 1.00 15.52 +ATOM 2423 CG TRP B 195 -6.663 84.153 -48.565 1.00 13.57 +ATOM 2424 CD1 TRP B 195 -7.938 84.485 -48.996 1.00 16.11 +ATOM 2425 CD2 TRP B 195 -6.810 83.005 -47.748 1.00 13.94 +ATOM 2426 NE1 TRP B 195 -8.883 83.587 -48.487 1.00 12.09 +ATOM 2427 CE2 TRP B 195 -8.210 82.663 -47.730 1.00 11.99 +ATOM 2428 CE3 TRP B 195 -5.912 82.179 -47.097 1.00 11.60 +ATOM 2429 CZ2 TRP B 195 -8.672 81.627 -47.067 1.00 11.51 +ATOM 2430 CZ3 TRP B 195 -6.395 81.122 -46.421 1.00 17.58 +ATOM 2431 CH2 TRP B 195 -7.790 80.877 -46.369 1.00 14.64 +ATOM 2432 N TYR B 196 -3.187 82.614 -49.215 1.00 14.57 +ATOM 2433 CA TYR B 196 -2.660 81.260 -49.076 1.00 12.19 +ATOM 2434 C TYR B 196 -2.391 81.016 -47.588 1.00 13.35 +ATOM 2435 O TYR B 196 -1.703 81.832 -46.938 1.00 13.23 +ATOM 2436 CB TYR B 196 -1.325 81.064 -49.838 1.00 12.78 +ATOM 2437 CG TYR B 196 -1.362 81.122 -51.385 1.00 11.28 +ATOM 2438 CD1 TYR B 196 -0.232 81.508 -52.105 1.00 7.94 +ATOM 2439 CD2 TYR B 196 -2.517 80.777 -52.105 1.00 10.80 +ATOM 2440 CE1 TYR B 196 -0.243 81.564 -53.451 1.00 9.77 +ATOM 2441 CE2 TYR B 196 -2.571 80.869 -53.487 1.00 8.96 +ATOM 2442 CZ TYR B 196 -1.388 81.261 -54.156 1.00 14.65 +ATOM 2443 OH TYR B 196 -1.393 81.334 -55.542 1.00 12.98 +ATOM 2444 N ASP B 197 -2.894 79.903 -47.033 1.00 11.14 +ATOM 2445 CA ASP B 197 -2.708 79.655 -45.619 1.00 11.60 +ATOM 2446 C ASP B 197 -1.246 79.357 -45.326 1.00 11.07 +ATOM 2447 O ASP B 197 -0.588 78.761 -46.133 1.00 12.24 +ATOM 2448 CB ASP B 197 -3.616 78.517 -45.132 1.00 10.08 +ATOM 2449 CG ASP B 197 -3.393 78.176 -43.664 1.00 14.64 +ATOM 2450 OD1 ASP B 197 -2.209 78.129 -43.204 1.00 19.92 +ATOM 2451 OD2 ASP B 197 -4.376 77.867 -42.955 1.00 18.48 +ATOM 2452 N MET B 198 -0.742 79.757 -44.170 1.00 12.07 +ATOM 2453 CA MET B 198 0.727 79.527 -43.850 1.00 11.16 +ATOM 2454 C MET B 198 0.926 78.434 -42.884 1.00 11.82 +ATOM 2455 O MET B 198 2.065 77.960 -42.729 1.00 9.95 +ATOM 2456 CB MET B 198 1.388 80.779 -43.383 1.00 7.16 +ATOM 2457 CG MET B 198 0.996 81.883 -44.351 1.00 8.30 +ATOM 2458 SD MET B 198 1.492 83.513 -43.744 1.00 9.06 +ATOM 2459 CE MET B 198 3.287 83.563 -43.783 1.00 2.00 +ATOM 2460 N MET B 199 -0.184 78.031 -42.249 1.00 12.91 +ATOM 2461 CA MET B 199 -0.064 77.067 -41.224 1.00 15.02 +ATOM 2462 C MET B 199 -0.478 75.681 -41.652 1.00 16.65 +ATOM 2463 O MET B 199 -1.454 75.492 -42.412 1.00 19.44 +ATOM 2464 CB MET B 199 -0.720 77.528 -39.935 1.00 13.49 +ATOM 2465 CG MET B 199 -0.201 78.796 -39.427 1.00 11.97 +ATOM 2466 SD MET B 199 1.350 78.591 -38.589 1.00 13.57 +ATOM 2467 CE MET B 199 1.680 80.312 -38.301 1.00 8.73 +ATOM 2468 N PRO B 200 0.288 74.679 -41.195 1.00 17.16 +ATOM 2469 CA PRO B 200 0.032 73.273 -41.338 1.00 16.01 +ATOM 2470 C PRO B 200 -1.377 72.760 -41.071 1.00 17.27 +ATOM 2471 O PRO B 200 -2.319 73.473 -40.633 1.00 17.12 +ATOM 2472 CB PRO B 200 1.001 72.626 -40.355 1.00 16.46 +ATOM 2473 CG PRO B 200 2.214 73.558 -40.387 1.00 14.67 +ATOM 2474 CD PRO B 200 1.551 74.971 -40.464 1.00 17.02 +ATOM 2475 N ALA B 201 -1.540 71.493 -41.378 1.00 15.58 +ATOM 2476 CA ALA B 201 -2.863 70.939 -41.396 1.00 17.17 +ATOM 2477 C ALA B 201 -3.114 70.473 -39.966 1.00 18.46 +ATOM 2478 O ALA B 201 -2.181 69.919 -39.361 1.00 20.88 +ATOM 2479 CB ALA B 201 -2.815 69.737 -42.273 1.00 17.09 +ATOM 2480 N PRO B 202 -4.355 70.567 -39.454 1.00 16.86 +ATOM 2481 CA PRO B 202 -4.566 70.282 -38.124 1.00 16.02 +ATOM 2482 C PRO B 202 -4.383 68.790 -37.988 1.00 16.82 +ATOM 2483 O PRO B 202 -5.291 68.064 -38.297 1.00 17.69 +ATOM 2484 CB PRO B 202 -6.027 70.705 -37.918 1.00 12.96 +ATOM 2485 CG PRO B 202 -6.672 70.356 -39.075 1.00 13.52 +ATOM 2486 CD PRO B 202 -5.649 70.868 -40.091 1.00 20.01 +ATOM 2487 N GLY B 203 -3.168 68.355 -37.621 1.00 18.95 +ATOM 2488 CA GLY B 203 -2.881 66.987 -37.126 1.00 19.31 +ATOM 2489 C GLY B 203 -1.470 66.626 -36.655 1.00 20.74 +ATOM 2490 O GLY B 203 -0.637 67.490 -36.252 1.00 21.35 +ATOM 2491 N ASP B 204 -1.169 65.332 -36.660 1.00 21.37 +ATOM 2492 CA ASP B 204 0.117 64.865 -36.115 1.00 22.31 +ATOM 2493 C ASP B 204 1.356 65.057 -36.952 1.00 21.10 +ATOM 2494 O ASP B 204 2.421 65.302 -36.395 1.00 20.39 +ATOM 2495 CB ASP B 204 0.038 63.364 -35.820 1.00 23.43 +ATOM 2496 CG ASP B 204 1.406 62.788 -35.466 1.00 29.29 +ATOM 2497 OD1 ASP B 204 2.103 63.400 -34.634 1.00 25.43 +ATOM 2498 OD2 ASP B 204 1.788 61.713 -36.016 1.00 35.50 +ATOM 2499 N LYS B 205 1.253 64.780 -38.266 1.00 21.26 +ATOM 2500 CA LYS B 205 2.385 64.893 -39.228 1.00 19.07 +ATOM 2501 C LYS B 205 2.184 65.936 -40.311 1.00 16.65 +ATOM 2502 O LYS B 205 1.121 66.441 -40.483 1.00 14.45 +ATOM 2503 CB LYS B 205 2.831 63.549 -39.839 1.00 20.05 +ATOM 2504 CG LYS B 205 1.670 62.561 -40.116 1.00 24.18 +ATOM 2505 CD LYS B 205 1.331 61.766 -38.850 1.00 21.21 +ATOM 2506 CE LYS B 205 0.100 60.838 -39.050 1.00 23.66 +ATOM 2507 NZ LYS B 205 0.010 59.948 -37.824 1.00 18.16 +ATOM 2508 N PHE B 206 3.242 66.235 -41.061 1.00 14.82 +ATOM 2509 CA PHE B 206 3.137 67.215 -42.131 1.00 13.57 +ATOM 2510 C PHE B 206 3.690 66.705 -43.463 1.00 13.13 +ATOM 2511 O PHE B 206 4.897 66.556 -43.586 1.00 14.61 +ATOM 2512 CB PHE B 206 3.972 68.471 -41.702 1.00 11.00 +ATOM 2513 CG PHE B 206 4.048 69.531 -42.709 1.00 10.52 +ATOM 2514 CD1 PHE B 206 2.886 70.012 -43.328 1.00 5.52 +ATOM 2515 CD2 PHE B 206 5.278 70.093 -43.038 1.00 8.57 +ATOM 2516 CE1 PHE B 206 2.972 71.070 -44.134 1.00 9.40 +ATOM 2517 CE2 PHE B 206 5.354 71.122 -43.857 1.00 5.77 +ATOM 2518 CZ PHE B 206 4.172 71.631 -44.437 1.00 4.76 +ATOM 2519 N ASP B 207 2.852 66.444 -44.474 1.00 14.31 +ATOM 2520 CA ASP B 207 3.382 66.066 -45.781 1.00 12.10 +ATOM 2521 C ASP B 207 3.919 67.366 -46.431 1.00 13.28 +ATOM 2522 O ASP B 207 3.152 68.192 -46.951 1.00 11.62 +ATOM 2523 CB ASP B 207 2.239 65.477 -46.568 1.00 11.84 +ATOM 2524 CG ASP B 207 2.604 65.072 -47.969 1.00 14.12 +ATOM 2525 OD1 ASP B 207 3.819 65.021 -48.280 1.00 20.54 +ATOM 2526 OD2 ASP B 207 1.653 64.838 -48.794 1.00 16.80 +ATOM 2527 N GLN B 208 5.249 67.519 -46.462 1.00 12.94 +ATOM 2528 CA GLN B 208 5.846 68.678 -47.079 1.00 12.07 +ATOM 2529 C GLN B 208 5.292 68.909 -48.441 1.00 14.28 +ATOM 2530 O GLN B 208 4.488 69.855 -48.699 1.00 16.38 +ATOM 2531 CB GLN B 208 7.343 68.518 -47.118 1.00 13.83 +ATOM 2532 CG GLN B 208 8.076 69.250 -45.963 1.00 8.93 +ATOM 2533 CD GLN B 208 9.522 68.700 -45.880 1.00 7.81 +ATOM 2534 OE1 GLN B 208 10.449 69.331 -45.329 1.00 2.00 +ATOM 2535 NE2 GLN B 208 9.706 67.572 -46.534 1.00 7.76 +ATOM 2536 N SER B 209 5.549 67.949 -49.281 1.00 13.28 +ATOM 2537 CA SER B 209 4.976 67.974 -50.609 1.00 14.95 +ATOM 2538 C SER B 209 3.596 68.558 -50.733 1.00 15.05 +ATOM 2539 O SER B 209 3.413 69.708 -51.100 1.00 15.66 +ATOM 2540 CB SER B 209 4.884 66.623 -51.212 1.00 14.51 +ATOM 2541 OG SER B 209 4.184 66.790 -52.450 1.00 20.02 +ATOM 2542 N LYS B 210 2.629 67.688 -50.540 1.00 13.77 +ATOM 2543 CA LYS B 210 1.213 68.094 -50.713 1.00 12.46 +ATOM 2544 C LYS B 210 0.881 69.486 -50.315 1.00 8.67 +ATOM 2545 O LYS B 210 -0.174 69.981 -50.687 1.00 8.86 +ATOM 2546 CB LYS B 210 0.316 67.149 -49.895 1.00 10.27 +ATOM 2547 CG LYS B 210 -1.092 67.083 -50.390 1.00 10.90 +ATOM 2548 CD LYS B 210 -2.095 66.676 -49.232 1.00 11.44 +ATOM 2549 CE LYS B 210 -3.580 66.439 -49.764 1.00 14.70 +ATOM 2550 NZ LYS B 210 -4.473 66.155 -48.636 1.00 13.56 +ATOM 2551 N TYR B 211 1.706 70.096 -49.468 1.00 10.54 +ATOM 2552 CA TYR B 211 1.443 71.515 -49.057 1.00 7.88 +ATOM 2553 C TYR B 211 1.711 72.318 -50.290 1.00 8.59 +ATOM 2554 O TYR B 211 0.925 73.263 -50.746 1.00 11.87 +ATOM 2555 CB TYR B 211 2.347 71.974 -47.907 1.00 7.91 +ATOM 2556 CG TYR B 211 2.248 73.541 -47.516 1.00 9.48 +ATOM 2557 CD1 TYR B 211 1.033 74.114 -47.060 1.00 2.42 +ATOM 2558 CD2 TYR B 211 3.315 74.389 -47.688 1.00 5.30 +ATOM 2559 CE1 TYR B 211 0.899 75.421 -46.669 1.00 2.05 +ATOM 2560 CE2 TYR B 211 3.187 75.795 -47.393 1.00 7.64 +ATOM 2561 CZ TYR B 211 1.964 76.276 -46.875 1.00 8.61 +ATOM 2562 OH TYR B 211 1.790 77.577 -46.600 1.00 7.48 +ATOM 2563 N LEU B 212 2.870 72.048 -50.850 1.00 7.58 +ATOM 2564 CA LEU B 212 3.405 72.839 -51.971 1.00 5.40 +ATOM 2565 C LEU B 212 2.632 72.655 -53.177 1.00 8.42 +ATOM 2566 O LEU B 212 2.670 73.494 -54.063 1.00 12.22 +ATOM 2567 CB LEU B 212 4.817 72.454 -52.247 1.00 4.90 +ATOM 2568 CG LEU B 212 5.906 72.763 -51.202 1.00 2.14 +ATOM 2569 CD1 LEU B 212 7.193 72.208 -51.542 1.00 10.84 +ATOM 2570 CD2 LEU B 212 6.169 74.388 -51.135 1.00 5.79 +ATOM 2571 N MET B 213 1.842 71.572 -53.271 1.00 9.17 +ATOM 2572 CA MET B 213 1.198 71.298 -54.517 1.00 5.98 +ATOM 2573 C MET B 213 0.358 72.535 -54.882 1.00 6.67 +ATOM 2574 O MET B 213 -0.136 72.676 -55.997 1.00 8.57 +ATOM 2575 CB MET B 213 0.327 70.158 -54.313 1.00 2.70 +ATOM 2576 CG MET B 213 -0.485 69.890 -55.450 1.00 5.38 +ATOM 2577 SD MET B 213 -1.040 68.218 -55.292 1.00 10.00 +ATOM 2578 CE MET B 213 0.675 67.411 -55.231 1.00 7.05 +ATOM 2579 N MET B 214 0.114 73.410 -53.931 1.00 6.76 +ATOM 2580 CA MET B 214 -0.600 74.596 -54.245 1.00 5.62 +ATOM 2581 C MET B 214 0.100 75.546 -55.204 1.00 8.62 +ATOM 2582 O MET B 214 -0.545 76.605 -55.666 1.00 7.46 +ATOM 2583 CB MET B 214 -0.940 75.403 -53.004 1.00 7.43 +ATOM 2584 CG MET B 214 0.189 75.926 -52.127 1.00 5.09 +ATOM 2585 SD MET B 214 -0.177 76.922 -50.685 1.00 3.90 +ATOM 2586 CE MET B 214 0.893 78.406 -51.057 1.00 7.67 +ATOM 2587 N TYR B 215 1.355 75.241 -55.536 1.00 6.55 +ATOM 2588 CA TYR B 215 2.067 76.214 -56.352 1.00 8.24 +ATOM 2589 C TYR B 215 2.055 75.738 -57.767 1.00 10.44 +ATOM 2590 O TYR B 215 2.719 76.301 -58.669 1.00 9.45 +ATOM 2591 CB TYR B 215 3.489 76.556 -55.873 1.00 9.46 +ATOM 2592 CG TYR B 215 3.640 77.347 -54.574 1.00 9.98 +ATOM 2593 CD1 TYR B 215 4.463 76.871 -53.521 1.00 13.26 +ATOM 2594 CD2 TYR B 215 2.891 78.498 -54.349 1.00 12.80 +ATOM 2595 CE1 TYR B 215 4.586 77.611 -52.313 1.00 11.10 +ATOM 2596 CE2 TYR B 215 3.009 79.237 -53.144 1.00 7.24 +ATOM 2597 CZ TYR B 215 3.863 78.800 -52.158 1.00 6.83 +ATOM 2598 OH TYR B 215 3.966 79.535 -50.972 1.00 6.01 +ATOM 2599 N ASN B 216 1.207 74.743 -58.027 1.00 10.11 +ATOM 2600 CA ASN B 216 1.243 74.184 -59.366 1.00 10.42 +ATOM 2601 C ASN B 216 0.340 74.921 -60.396 1.00 11.37 +ATOM 2602 O ASN B 216 0.157 74.494 -61.556 1.00 12.14 +ATOM 2603 CB ASN B 216 1.003 72.660 -59.234 1.00 10.99 +ATOM 2604 CG ASN B 216 -0.493 72.295 -58.845 1.00 7.94 +ATOM 2605 OD1 ASN B 216 -0.880 71.187 -59.046 1.00 8.88 +ATOM 2606 ND2 ASN B 216 -1.276 73.223 -58.348 1.00 7.90 +ATOM 2607 N ASP B 217 -0.208 76.049 -59.971 1.00 13.41 +ATOM 2608 CA ASP B 217 -1.109 76.814 -60.818 1.00 13.47 +ATOM 2609 C ASP B 217 -0.190 77.876 -61.500 1.00 13.44 +ATOM 2610 O ASP B 217 -0.605 78.774 -62.232 1.00 8.95 +ATOM 2611 CB ASP B 217 -2.173 77.474 -59.928 1.00 14.77 +ATOM 2612 CG ASP B 217 -1.604 78.561 -59.073 1.00 18.29 +ATOM 2613 OD1 ASP B 217 -0.357 78.599 -59.004 1.00 25.18 +ATOM 2614 OD2 ASP B 217 -2.360 79.387 -58.522 1.00 15.38 +ATOM 2615 N ASN B 218 1.119 77.716 -61.246 1.00 13.79 +ATOM 2616 CA ASN B 218 2.083 78.640 -61.731 1.00 11.63 +ATOM 2617 C ASN B 218 1.623 80.062 -61.868 1.00 14.18 +ATOM 2618 O ASN B 218 1.977 80.681 -62.792 1.00 16.15 +ATOM 2619 CB ASN B 218 2.554 78.205 -63.054 1.00 12.01 +ATOM 2620 CG ASN B 218 3.987 78.680 -63.272 1.00 13.18 +ATOM 2621 OD1 ASN B 218 4.903 78.223 -62.578 1.00 10.21 +ATOM 2622 ND2 ASN B 218 4.161 79.674 -64.107 1.00 7.20 +ATOM 2623 N LYS B 219 0.784 80.555 -60.967 1.00 13.83 +ATOM 2624 CA LYS B 219 0.125 81.773 -61.130 1.00 13.39 +ATOM 2625 C LYS B 219 1.207 82.778 -60.997 1.00 14.08 +ATOM 2626 O LYS B 219 2.116 82.609 -60.161 1.00 16.86 +ATOM 2627 CB LYS B 219 -0.855 82.027 -59.962 1.00 13.32 +ATOM 2628 CG LYS B 219 -1.266 83.523 -59.806 1.00 10.67 +ATOM 2629 CD LYS B 219 -1.971 84.122 -61.071 1.00 2.64 +ATOM 2630 CE LYS B 219 -2.428 85.720 -60.820 1.00 6.33 +ATOM 2631 NZ LYS B 219 -3.811 85.804 -60.273 1.00 9.10 +ATOM 2632 N THR B 220 1.132 83.796 -61.845 1.00 12.34 +ATOM 2633 CA THR B 220 2.051 84.948 -61.885 1.00 13.14 +ATOM 2634 C THR B 220 1.331 86.328 -61.557 1.00 11.83 +ATOM 2635 O THR B 220 0.035 86.521 -61.610 1.00 6.57 +ATOM 2636 CB THR B 220 2.628 85.189 -63.283 1.00 11.29 +ATOM 2637 OG1 THR B 220 1.735 84.675 -64.246 1.00 16.36 +ATOM 2638 CG2 THR B 220 4.031 84.648 -63.482 1.00 15.28 +ATOM 2639 N VAL B 221 2.205 87.279 -61.336 1.00 9.47 +ATOM 2640 CA VAL B 221 1.804 88.642 -60.939 1.00 8.96 +ATOM 2641 C VAL B 221 2.805 89.735 -61.425 1.00 9.26 +ATOM 2642 O VAL B 221 3.969 89.454 -61.744 1.00 7.29 +ATOM 2643 CB VAL B 221 1.740 88.729 -59.432 1.00 8.07 +ATOM 2644 CG1 VAL B 221 0.413 88.178 -58.892 1.00 6.23 +ATOM 2645 CG2 VAL B 221 2.885 88.058 -58.844 1.00 8.07 +ATOM 2646 N ASP B 222 2.354 90.999 -61.458 1.00 11.10 +ATOM 2647 CA ASP B 222 3.230 92.030 -62.042 1.00 11.38 +ATOM 2648 C ASP B 222 3.928 92.799 -60.967 1.00 10.59 +ATOM 2649 O ASP B 222 3.290 93.658 -60.236 1.00 10.88 +ATOM 2650 CB ASP B 222 2.458 92.942 -62.994 1.00 11.31 +ATOM 2651 CG ASP B 222 3.159 94.290 -63.216 1.00 18.61 +ATOM 2652 OD1 ASP B 222 4.402 94.328 -63.651 1.00 12.76 +ATOM 2653 OD2 ASP B 222 2.437 95.315 -62.949 1.00 20.55 +ATOM 2654 N SER B 223 5.202 92.484 -60.775 1.00 11.01 +ATOM 2655 CA SER B 223 6.008 93.167 -59.706 1.00 10.81 +ATOM 2656 C SER B 223 5.680 94.662 -59.588 1.00 13.01 +ATOM 2657 O SER B 223 4.861 95.098 -58.779 1.00 12.28 +ATOM 2658 CB SER B 223 7.431 92.954 -60.035 1.00 12.80 +ATOM 2659 OG SER B 223 7.714 93.692 -61.198 1.00 17.99 +ATOM 2660 N LYS B 224 6.293 95.493 -60.391 1.00 16.57 +ATOM 2661 CA LYS B 224 6.027 96.970 -60.347 1.00 18.61 +ATOM 2662 C LYS B 224 4.662 97.474 -59.806 1.00 17.45 +ATOM 2663 O LYS B 224 4.496 98.671 -59.496 1.00 22.39 +ATOM 2664 CB LYS B 224 6.328 97.627 -61.715 1.00 17.57 +ATOM 2665 CG LYS B 224 5.840 99.108 -61.832 1.00 22.56 +ATOM 2666 CD LYS B 224 6.607 100.035 -60.888 1.00 30.04 +ATOM 2667 CE LYS B 224 8.134 99.942 -61.100 1.00 30.69 +ATOM 2668 NZ LYS B 224 8.574 100.785 -62.276 1.00 30.96 +ATOM 2669 N SER B 225 3.700 96.620 -59.636 1.00 15.93 +ATOM 2670 CA SER B 225 2.383 97.129 -59.155 1.00 16.39 +ATOM 2671 C SER B 225 1.743 96.430 -58.047 1.00 13.02 +ATOM 2672 O SER B 225 1.368 97.084 -57.074 1.00 16.98 +ATOM 2673 CB SER B 225 1.304 97.240 -60.229 1.00 15.75 +ATOM 2674 OG SER B 225 0.888 95.949 -60.640 1.00 23.80 +ATOM 2675 N VAL B 226 1.532 95.163 -58.206 1.00 12.07 +ATOM 2676 CA VAL B 226 1.080 94.194 -57.144 1.00 12.12 +ATOM 2677 C VAL B 226 1.634 94.647 -55.829 1.00 13.26 +ATOM 2678 O VAL B 226 2.795 95.206 -55.740 1.00 15.27 +ATOM 2679 CB VAL B 226 1.664 92.740 -57.401 1.00 10.62 +ATOM 2680 CG1 VAL B 226 3.105 92.644 -57.014 1.00 12.40 +ATOM 2681 CG2 VAL B 226 0.975 91.629 -56.666 1.00 12.97 +ATOM 2682 N LYS B 227 0.829 94.417 -54.801 1.00 14.79 +ATOM 2683 CA LYS B 227 1.127 94.757 -53.375 1.00 13.32 +ATOM 2684 C LYS B 227 0.797 93.482 -52.514 1.00 11.92 +ATOM 2685 O LYS B 227 -0.144 92.773 -52.855 1.00 9.07 +ATOM 2686 CB LYS B 227 0.244 95.971 -52.941 1.00 10.36 +ATOM 2687 CG LYS B 227 -1.236 95.816 -53.245 1.00 12.29 +ATOM 2688 CD LYS B 227 -2.001 97.269 -53.303 1.00 16.29 +ATOM 2689 CE LYS B 227 -1.117 98.384 -54.076 1.00 17.98 +ATOM 2690 NZ LYS B 227 -1.848 99.652 -54.281 1.00 21.46 +ATOM 2691 N ILE B 228 1.511 93.278 -51.387 1.00 12.84 +ATOM 2692 CA ILE B 228 1.363 92.065 -50.474 1.00 12.66 +ATOM 2693 C ILE B 228 0.868 92.391 -49.090 1.00 11.62 +ATOM 2694 O ILE B 228 1.163 93.494 -48.570 1.00 9.82 +ATOM 2695 CB ILE B 228 2.649 91.385 -50.356 1.00 11.44 +ATOM 2696 CG1 ILE B 228 3.085 91.087 -51.804 1.00 17.05 +ATOM 2697 CG2 ILE B 228 2.432 90.020 -49.796 1.00 14.63 +ATOM 2698 CD1 ILE B 228 4.582 90.906 -51.983 1.00 27.71 +ATOM 2699 N GLU B 229 0.051 91.488 -48.552 1.00 8.09 +ATOM 2700 CA GLU B 229 -0.319 91.548 -47.203 1.00 8.55 +ATOM 2701 C GLU B 229 -0.230 90.210 -46.470 1.00 10.16 +ATOM 2702 O GLU B 229 -0.815 89.166 -46.918 1.00 8.76 +ATOM 2703 CB GLU B 229 -1.793 92.008 -47.080 1.00 8.11 +ATOM 2704 CG GLU B 229 -1.987 93.457 -47.591 1.00 5.95 +ATOM 2705 CD GLU B 229 -3.473 94.015 -47.374 1.00 9.38 +ATOM 2706 OE1 GLU B 229 -4.138 93.522 -46.464 1.00 4.16 +ATOM 2707 OE2 GLU B 229 -3.928 94.948 -48.149 1.00 5.72 +ATOM 2708 N VAL B 230 0.441 90.271 -45.317 1.00 9.23 +ATOM 2709 CA VAL B 230 0.472 89.129 -44.411 1.00 10.18 +ATOM 2710 C VAL B 230 -0.299 89.382 -43.165 1.00 10.18 +ATOM 2711 O VAL B 230 -0.392 90.540 -42.669 1.00 7.88 +ATOM 2712 CB VAL B 230 1.900 88.713 -44.098 1.00 9.33 +ATOM 2713 CG1 VAL B 230 1.911 87.345 -43.637 1.00 11.38 +ATOM 2714 CG2 VAL B 230 2.678 88.721 -45.378 1.00 6.10 +ATOM 2715 N HIS B 231 -0.999 88.328 -42.715 1.00 10.47 +ATOM 2716 CA HIS B 231 -1.878 88.492 -41.562 1.00 7.93 +ATOM 2717 C HIS B 231 -1.788 87.438 -40.479 1.00 9.90 +ATOM 2718 O HIS B 231 -2.104 86.235 -40.706 1.00 7.96 +ATOM 2719 CB HIS B 231 -3.308 88.687 -42.003 1.00 10.05 +ATOM 2720 CG HIS B 231 -3.514 89.873 -42.884 1.00 4.45 +ATOM 2721 ND1 HIS B 231 -3.540 91.167 -42.386 1.00 14.17 +ATOM 2722 CD2 HIS B 231 -3.743 89.978 -44.205 1.00 8.07 +ATOM 2723 CE1 HIS B 231 -3.814 92.023 -43.367 1.00 11.46 +ATOM 2724 NE2 HIS B 231 -3.921 91.338 -44.496 1.00 9.52 +ATOM 2725 N LEU B 232 -1.347 87.908 -39.281 1.00 9.33 +ATOM 2726 CA LEU B 232 -1.211 87.048 -38.168 1.00 10.79 +ATOM 2727 C LEU B 232 -1.990 87.322 -36.867 1.00 11.53 +ATOM 2728 O LEU B 232 -2.351 88.432 -36.581 1.00 9.61 +ATOM 2729 CB LEU B 232 0.289 86.905 -37.838 1.00 6.58 +ATOM 2730 CG LEU B 232 1.204 87.014 -39.059 1.00 6.26 +ATOM 2731 CD1 LEU B 232 2.639 87.509 -38.690 1.00 2.00 +ATOM 2732 CD2 LEU B 232 1.300 85.699 -39.770 1.00 8.32 +ATOM 2733 N THR B 233 -2.050 86.274 -36.041 1.00 13.55 +ATOM 2734 CA THR B 233 -2.766 86.244 -34.802 1.00 17.69 +ATOM 2735 C THR B 233 -1.963 85.429 -33.839 1.00 18.51 +ATOM 2736 O THR B 233 -1.586 84.272 -34.110 1.00 18.86 +ATOM 2737 CB THR B 233 -4.114 85.683 -34.921 1.00 15.29 +ATOM 2738 OG1 THR B 233 -4.012 84.454 -35.648 1.00 22.65 +ATOM 2739 CG2 THR B 233 -5.033 86.635 -35.675 1.00 16.54 +ATOM 2740 N THR B 234 -1.686 86.088 -32.721 1.00 21.39 +ATOM 2741 CA THR B 234 -0.809 85.565 -31.717 1.00 24.25 +ATOM 2742 C THR B 234 -1.483 84.491 -30.955 1.00 24.47 +ATOM 2743 O THR B 234 -2.715 84.347 -30.992 1.00 26.05 +ATOM 2744 CB THR B 234 -0.389 86.652 -30.788 1.00 24.84 +ATOM 2745 OG1 THR B 234 0.167 87.710 -31.570 1.00 25.92 +ATOM 2746 CG2 THR B 234 0.698 86.127 -29.884 1.00 31.82 +ATOM 2747 N LYS B 235 -0.671 83.665 -30.317 1.00 26.23 +ATOM 2748 CA LYS B 235 -1.160 82.497 -29.579 1.00 25.36 +ATOM 2749 C LYS B 235 -1.798 83.077 -28.343 1.00 26.05 +ATOM 2750 O LYS B 235 -2.684 83.934 -28.437 1.00 26.41 +ATOM 2751 CB LYS B 235 0.022 81.665 -29.110 1.00 24.60 +ATOM 2752 CG LYS B 235 0.453 80.518 -30.001 1.00 28.91 +ATOM 2753 CD LYS B 235 -0.485 79.259 -29.947 1.00 27.15 +ATOM 2754 CE LYS B 235 0.151 78.062 -30.780 1.00 23.19 +ATOM 2755 NZ LYS B 235 1.588 77.709 -30.374 1.00 24.48 diff --git a/examples/3bzd.cif b/examples/3bzd.cif new file mode 100644 index 0000000..f03e0c9 --- /dev/null +++ b/examples/3bzd.cif @@ -0,0 +1,4727 @@ +data_3BZD +# +_entry.id 3BZD +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 4.007 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 3BZD +RCSB RCSB046146 +# +_database_PDB_rev.num 1 +_database_PDB_rev.date 2009-05-12 +_database_PDB_rev.date_original 2008-01-17 +_database_PDB_rev.mod_type 0 +_database_PDB_rev.replaces 3BZD +_database_PDB_rev.status ? +# +loop_ +_pdbx_database_related.db_name +_pdbx_database_related.db_id +_pdbx_database_related.details +_pdbx_database_related.content_type +PDB 3BYY . unspecified +PDB 3BYT . unspecified +PDB 3BVG . unspecified +PDB 3BVM . unspecified +PDB 3BVZ . unspecified +# +_pdbx_database_status.entry_id 3BZD +_pdbx_database_status.deposit_site RCSB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.status_code REL +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +# +_audit_author.name 'Cho, S.' +_audit_author.pdbx_ordinal 1 +# +_citation.id primary +_citation.title +'Manipulating the coupled folding and binding process drives affinity maturation in a protein-protein complex' +_citation.journal_abbrev 'To be Published' +_citation.journal_volume ? +_citation.page_first ? +_citation.page_last ? +_citation.year ? +_citation.journal_id_ASTM ? +_citation.country ? +_citation.journal_id_ISSN ? +_citation.journal_id_CSD 0353 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed ? +_citation.pdbx_database_id_DOI ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Cho, S.' 1 +primary 'Swaminathan, C.P.' 2 +primary 'Kerzic, M.C.' 3 +primary 'Guan, R.' 4 +primary 'Yang, J.' 5 +primary 'Kieke, M.C.' 6 +primary 'Andersen, P.S.' 7 +primary 'Krantz, D.M.' 8 +primary 'Mariuzza, R.A.' 9 +primary 'Eric, S.J.' 10 +# +_cell.length_a 96.970 +_cell.length_b 96.970 +_cell.length_c 92.510 +_cell.angle_alpha 90.000 +_cell.angle_beta 90.000 +_cell.angle_gamma 120.000 +_cell.entry_id 3BZD +_cell.pdbx_unique_axis ? +_cell.Z_PDB 6 +_cell.length_a_esd ? +_cell.length_b_esd ? +_cell.length_c_esd ? +_cell.angle_alpha_esd ? +_cell.angle_beta_esd ? +_cell.angle_gamma_esd ? +# +_symmetry.space_group_name_H-M 'P 65' +_symmetry.entry_id 3BZD +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.Int_Tables_number ? +_symmetry.cell_setting ? +_symmetry.space_group_name_Hall ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.details +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.pdbx_ec +1 polymer man 'T cell receptor beta chain 8.2' 11766.051 1 ? ? 'Variable domain' ? +2 polymer man 'Enterotoxin type C-3' 27690.242 1 ? ? ? ? +3 non-polymer syn 'SULFATE ION' 96.058 2 ? ? ? ? +4 water nat water 18.015 85 ? ? ? ? +# +loop_ +_entity_keywords.entity_id +_entity_keywords.text +1 ? +2 ? +3 ? +4 ? +# +loop_ +_entity_name_com.entity_id +_entity_name_com.name +1 ? +2 SEC3 +3 ? +4 ? +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +1 'polypeptide(L)' no no +;AAVTQSPRNKVAVTGEKVTLSCQQTNNHNNMYWYRQDTGHGLRLIHYSYGAGSTEKGDIPDGYKASRPSQEQFSLILESA +TPSQTSVYFCASGGGGTLYFGAGTRLSVL +; +;AAVTQSPRNKVAVTGEKVTLSCQQTNNHNNMYWYRQDTGHGLRLIHYSYGAGSTEKGDIPDGYKASRPSQEQFSLILESA +TPSQTSVYFCASGGGGTLYFGAGTRLSVL +; +A +2 'polypeptide(L)' no no +;ESQPDPMPDDLHKSSEFTGTMGNMKYLYDDHYVSATKVKSVDKFLAHDLIYNISDKKLKNYDKVKTELLNEDLAKKYKDE +VVDVYGSNYYVNCYFSSKDNVWWHGKTCMYGGITKHEGNHFDNGNLQNVLVRVYENKRNTISFEVQTDKKSVTAQELDIK +ARNFLINKKNLYEFNSSPYETGYIKFIENNGNTFWYDMMPAPGDKFDQSKYLMMYNDNKTVDSKSVKIEVHLTTKNG +; +;ESQPDPMPDDLHKSSEFTGTMGNMKYLYDDHYVSATKVKSVDKFLAHDLIYNISDKKLKNYDKVKTELLNEDLAKKYKDE +VVDVYGSNYYVNCYFSSKDNVWWHGKTCMYGGITKHEGNHFDNGNLQNVLVRVYENKRNTISFEVQTDKKSVTAQELDIK +ARNFLINKKNLYEFNSSPYETGYIKFIENNGNTFWYDMMPAPGDKFDQSKYLMMYNDNKTVDSKSVKIEVHLTTKNG +; +B +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 ALA n +1 2 ALA n +1 3 VAL n +1 4 THR n +1 5 GLN n +1 6 SER n +1 7 PRO n +1 8 ARG n +1 9 ASN n +1 10 LYS n +1 11 VAL n +1 12 ALA n +1 13 VAL n +1 14 THR n +1 15 GLY n +1 16 GLU n +1 17 LYS n +1 18 VAL n +1 19 THR n +1 20 LEU n +1 21 SER n +1 22 CYS n +1 23 GLN n +1 24 GLN n +1 25 THR n +1 26 ASN n +1 27 ASN n +1 28 HIS n +1 29 ASN n +1 30 ASN n +1 31 MET n +1 32 TYR n +1 33 TRP n +1 34 TYR n +1 35 ARG n +1 36 GLN n +1 37 ASP n +1 38 THR n +1 39 GLY n +1 40 HIS n +1 41 GLY n +1 42 LEU n +1 43 ARG n +1 44 LEU n +1 45 ILE n +1 46 HIS n +1 47 TYR n +1 48 SER n +1 49 TYR n +1 50 GLY n +1 51 ALA n +1 52 GLY n +1 53 SER n +1 54 THR n +1 55 GLU n +1 56 LYS n +1 57 GLY n +1 58 ASP n +1 59 ILE n +1 60 PRO n +1 61 ASP n +1 62 GLY n +1 63 TYR n +1 64 LYS n +1 65 ALA n +1 66 SER n +1 67 ARG n +1 68 PRO n +1 69 SER n +1 70 GLN n +1 71 GLU n +1 72 GLN n +1 73 PHE n +1 74 SER n +1 75 LEU n +1 76 ILE n +1 77 LEU n +1 78 GLU n +1 79 SER n +1 80 ALA n +1 81 THR n +1 82 PRO n +1 83 SER n +1 84 GLN n +1 85 THR n +1 86 SER n +1 87 VAL n +1 88 TYR n +1 89 PHE n +1 90 CYS n +1 91 ALA n +1 92 SER n +1 93 GLY n +1 94 GLY n +1 95 GLY n +1 96 GLY n +1 97 THR n +1 98 LEU n +1 99 TYR n +1 100 PHE n +1 101 GLY n +1 102 ALA n +1 103 GLY n +1 104 THR n +1 105 ARG n +1 106 LEU n +1 107 SER n +1 108 VAL n +1 109 LEU n +2 1 GLU n +2 2 SER n +2 3 GLN n +2 4 PRO n +2 5 ASP n +2 6 PRO n +2 7 MET n +2 8 PRO n +2 9 ASP n +2 10 ASP n +2 11 LEU n +2 12 HIS n +2 13 LYS n +2 14 SER n +2 15 SER n +2 16 GLU n +2 17 PHE n +2 18 THR n +2 19 GLY n +2 20 THR n +2 21 MET n +2 22 GLY n +2 23 ASN n +2 24 MET n +2 25 LYS n +2 26 TYR n +2 27 LEU n +2 28 TYR n +2 29 ASP n +2 30 ASP n +2 31 HIS n +2 32 TYR n +2 33 VAL n +2 34 SER n +2 35 ALA n +2 36 THR n +2 37 LYS n +2 38 VAL n +2 39 LYS n +2 40 SER n +2 41 VAL n +2 42 ASP n +2 43 LYS n +2 44 PHE n +2 45 LEU n +2 46 ALA n +2 47 HIS n +2 48 ASP n +2 49 LEU n +2 50 ILE n +2 51 TYR n +2 52 ASN n +2 53 ILE n +2 54 SER n +2 55 ASP n +2 56 LYS n +2 57 LYS n +2 58 LEU n +2 59 LYS n +2 60 ASN n +2 61 TYR n +2 62 ASP n +2 63 LYS n +2 64 VAL n +2 65 LYS n +2 66 THR n +2 67 GLU n +2 68 LEU n +2 69 LEU n +2 70 ASN n +2 71 GLU n +2 72 ASP n +2 73 LEU n +2 74 ALA n +2 75 LYS n +2 76 LYS n +2 77 TYR n +2 78 LYS n +2 79 ASP n +2 80 GLU n +2 81 VAL n +2 82 VAL n +2 83 ASP n +2 84 VAL n +2 85 TYR n +2 86 GLY n +2 87 SER n +2 88 ASN n +2 89 TYR n +2 90 TYR n +2 91 VAL n +2 92 ASN n +2 93 CYS n +2 94 TYR n +2 95 PHE n +2 96 SER n +2 97 SER n +2 98 LYS n +2 99 ASP n +2 100 ASN n +2 101 VAL n +2 102 TRP n +2 103 TRP n +2 104 HIS n +2 105 GLY n +2 106 LYS n +2 107 THR n +2 108 CYS n +2 109 MET n +2 110 TYR n +2 111 GLY n +2 112 GLY n +2 113 ILE n +2 114 THR n +2 115 LYS n +2 116 HIS n +2 117 GLU n +2 118 GLY n +2 119 ASN n +2 120 HIS n +2 121 PHE n +2 122 ASP n +2 123 ASN n +2 124 GLY n +2 125 ASN n +2 126 LEU n +2 127 GLN n +2 128 ASN n +2 129 VAL n +2 130 LEU n +2 131 VAL n +2 132 ARG n +2 133 VAL n +2 134 TYR n +2 135 GLU n +2 136 ASN n +2 137 LYS n +2 138 ARG n +2 139 ASN n +2 140 THR n +2 141 ILE n +2 142 SER n +2 143 PHE n +2 144 GLU n +2 145 VAL n +2 146 GLN n +2 147 THR n +2 148 ASP n +2 149 LYS n +2 150 LYS n +2 151 SER n +2 152 VAL n +2 153 THR n +2 154 ALA n +2 155 GLN n +2 156 GLU n +2 157 LEU n +2 158 ASP n +2 159 ILE n +2 160 LYS n +2 161 ALA n +2 162 ARG n +2 163 ASN n +2 164 PHE n +2 165 LEU n +2 166 ILE n +2 167 ASN n +2 168 LYS n +2 169 LYS n +2 170 ASN n +2 171 LEU n +2 172 TYR n +2 173 GLU n +2 174 PHE n +2 175 ASN n +2 176 SER n +2 177 SER n +2 178 PRO n +2 179 TYR n +2 180 GLU n +2 181 THR n +2 182 GLY n +2 183 TYR n +2 184 ILE n +2 185 LYS n +2 186 PHE n +2 187 ILE n +2 188 GLU n +2 189 ASN n +2 190 ASN n +2 191 GLY n +2 192 ASN n +2 193 THR n +2 194 PHE n +2 195 TRP n +2 196 TYR n +2 197 ASP n +2 198 MET n +2 199 MET n +2 200 PRO n +2 201 ALA n +2 202 PRO n +2 203 GLY n +2 204 ASP n +2 205 LYS n +2 206 PHE n +2 207 ASP n +2 208 GLN n +2 209 SER n +2 210 LYS n +2 211 TYR n +2 212 LEU n +2 213 MET n +2 214 MET n +2 215 TYR n +2 216 ASN n +2 217 ASP n +2 218 ASN n +2 219 LYS n +2 220 THR n +2 221 VAL n +2 222 ASP n +2 223 SER n +2 224 LYS n +2 225 SER n +2 226 VAL n +2 227 LYS n +2 228 ILE n +2 229 GLU n +2 230 VAL n +2 231 HIS n +2 232 LEU n +2 233 THR n +2 234 THR n +2 235 LYS n +2 236 ASN n +2 237 GLY n +# +loop_ +_entity_src_gen.entity_id +_entity_src_gen.gene_src_common_name +_entity_src_gen.gene_src_genus +_entity_src_gen.pdbx_gene_src_gene +_entity_src_gen.gene_src_species +_entity_src_gen.gene_src_strain +_entity_src_gen.gene_src_tissue +_entity_src_gen.gene_src_tissue_fraction +_entity_src_gen.gene_src_details +_entity_src_gen.pdbx_gene_src_fragment +_entity_src_gen.pdbx_gene_src_scientific_name +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id +_entity_src_gen.pdbx_gene_src_variant +_entity_src_gen.pdbx_gene_src_cell_line +_entity_src_gen.pdbx_gene_src_atcc +_entity_src_gen.pdbx_gene_src_organ +_entity_src_gen.pdbx_gene_src_organelle +_entity_src_gen.pdbx_gene_src_cell +_entity_src_gen.pdbx_gene_src_cellular_location +_entity_src_gen.host_org_common_name +_entity_src_gen.pdbx_host_org_scientific_name +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id +_entity_src_gen.host_org_genus +_entity_src_gen.pdbx_host_org_gene +_entity_src_gen.pdbx_host_org_organ +_entity_src_gen.host_org_species +_entity_src_gen.pdbx_host_org_tissue +_entity_src_gen.pdbx_host_org_tissue_fraction +_entity_src_gen.pdbx_host_org_strain +_entity_src_gen.pdbx_host_org_variant +_entity_src_gen.pdbx_host_org_cell_line +_entity_src_gen.pdbx_host_org_atcc +_entity_src_gen.pdbx_host_org_culture_collection +_entity_src_gen.pdbx_host_org_cell +_entity_src_gen.pdbx_host_org_organelle +_entity_src_gen.pdbx_host_org_cellular_location +_entity_src_gen.pdbx_host_org_vector_type +_entity_src_gen.pdbx_host_org_vector +_entity_src_gen.plasmid_name +_entity_src_gen.plasmid_details +_entity_src_gen.pdbx_description +1 ? ? ? ? ? ? ? ? ? 'Mus musculus' 10090 ? ? ? ? ? ? ? ? 'Escherichia coli' 562 ? ? ? ? ? ? 'BL21(DE3)' ? ? ? ? ? ? ? +? ? PT7-7 ? ? +2 ? ? entC3 ? ? ? ? ? ? 'Staphylococcus aureus' 1280 ? ? ? ? ? ? ? ? 'Escherichia coli' 562 ? ? ? ? ? ? 'BL21(DE3)' ? ? ? ? ? ? ? +? ? PET26b+ ? ? +# +loop_ +_struct_ref.id +_struct_ref.db_name +_struct_ref.db_code +_struct_ref.pdbx_db_accession +_struct_ref.entity_id +_struct_ref.pdbx_seq_one_letter_code +_struct_ref.pdbx_align_begin +_struct_ref.biol_id +1 PDB 3BZD 3BZD 1 +' AAVTQSPRNKVAVTGEKVTLSCQQTNNHNNMYWYRQDTGHGLRLIHYSYGAGSTEKGDIPDGYKASRPSQEQFSLILESA TPSQTSVYFCASGGGGTLYFGAGTRLSVL' 1 . +2 UNP ENTC3_STAAU P0A0L5 2 +;eSQPDPMPDDLHKSSEFTGTMGNMKYLYDDHYVSATKVKSVDKFLAHDLIYNISDKKLKNYDKVKTELLNEDLAKKYKDEVVDVYGSNYYVNCYFSSKDNVGKVTGGKTCMYGGITKHEGNHFDNGNLQNVLVRVYENKRNTISFEVQTDKKSVTAQELDIKARNFLINKKNLYEFNSSPYETGYIKFIENNGNTFWYDMMPAPGDKFDQSKYLMMYNDNKTVDSKSVKIEVHLTTKng +; +28 . +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 3BZD A 1 ? 109 ? 3BZD 2 117 2 117 +2 2 3BZD B 1 ? 237 ? P0A0L5 28 266 1 237 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +2 3BZD ? B ? ? UNP P0A0L5 GLY 129 'SEE REMARK 999' ? 1 +2 3BZD ? B ? ? UNP P0A0L5 LYS 130 'SEE REMARK 999' ? 2 +2 3BZD TRP B 102 ? UNP P0A0L5 VAL 131 'SEE REMARK 999' 102 3 +2 3BZD TRP B 103 ? UNP P0A0L5 THR 132 'SEE REMARK 999' 103 4 +2 3BZD HIS B 104 ? UNP P0A0L5 GLY 133 'SEE REMARK 999' 104 5 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197 +GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174 +CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.164 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.207 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191 +SO4 NON-POLYMER . 'SULFATE ION' ? 'O4 S -2' 96.058 +HOH NON-POLYMER . WATER ? 'H2 O' 18.015 +# +_exptl.crystals_number 1 +_exptl.entry_id 3BZD +_exptl.method 'X-RAY DIFFRACTION' +# +_exptl_crystal.id 1 +_exptl_crystal.density_Matthews 3.21 +_exptl_crystal.density_meas ? +_exptl_crystal.density_percent_sol 61.64 +_exptl_crystal.description ? +_exptl_crystal.F_000 ? +_exptl_crystal.preparation ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.pH 7.0 +_exptl_crystal_grow.temp 298 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pdbx_details +'2.0 M ammonium sulfate, 0.1 M Tris-Cl pH 7.0, 0.3 % 1,6-diaminohexane, VAPOR DIFFUSION, HANGING DROP, temperature 298K' +_exptl_crystal_grow.pdbx_pH_range ? +# +_diffrn.id 1 +_diffrn.ambient_temp 100 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type 'RIGAKU RAXIS IV++' +_diffrn_detector.pdbx_collection_date 2007-03-15 +_diffrn_detector.details ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 1.5418 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source 'ROTATING ANODE' +_diffrn_source.type 'RIGAKU RU200' +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_wavelength_list 1.5418 +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +# +_reflns.entry_id 3BZD +_reflns.observed_criterion_sigma_F 2 +_reflns.observed_criterion_sigma_I 2 +_reflns.d_resolution_high 2.3 +_reflns.d_resolution_low 30 +_reflns.number_all 23532 +_reflns.number_obs 21938 +_reflns.percent_possible_obs 99.7 +_reflns.pdbx_Rmerge_I_obs 0.058 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI ? +_reflns.B_iso_Wilson_estimate 31.3 +_reflns.pdbx_redundancy ? +_reflns.R_free_details ? +_reflns.limit_h_max ? +_reflns.limit_h_min ? +_reflns.limit_k_max ? +_reflns.limit_k_min ? +_reflns.limit_l_max ? +_reflns.limit_l_min ? +_reflns.observed_criterion_F_max ? +_reflns.observed_criterion_F_min ? +_reflns.pdbx_chi_squared ? +_reflns.pdbx_scaling_rejects ? +_reflns.pdbx_ordinal 1 +_reflns.pdbx_diffrn_id 1 +# +_reflns_shell.d_res_high 2.30 +_reflns_shell.d_res_low 2.36 +_reflns_shell.percent_possible_obs ? +_reflns_shell.percent_possible_all 93.3 +_reflns_shell.Rmerge_I_obs 0.356 +_reflns_shell.meanI_over_sigI_obs ? +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.pdbx_redundancy ? +_reflns_shell.number_unique_all 1518 +_reflns_shell.number_measured_all ? +_reflns_shell.number_measured_obs ? +_reflns_shell.number_unique_obs ? +_reflns_shell.pdbx_chi_squared ? +_reflns_shell.pdbx_ordinal 1 +_reflns_shell.pdbx_diffrn_id 1 +# +_computing.entry_id 3BZD +_computing.pdbx_data_reduction_ii CrystalClear +_computing.pdbx_data_reduction_ds CrystalClear +_computing.data_collection CrystalClear +_computing.structure_solution MOLREP +_computing.structure_refinement 'REFMAC 5.2.0019' +_computing.pdbx_structure_refinement_method ? +# +_refine.entry_id 3BZD +_refine.ls_d_res_high 2.300 +_refine.ls_d_res_low 27.990 +_refine.pdbx_ls_sigma_F 0.00 +_refine.ls_percent_reflns_obs 100.000 +_refine.ls_number_reflns_obs 21938 +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.pdbx_R_Free_selection_details RANDOM +_refine.details ? +_refine.ls_R_factor_obs 0.213 +_refine.ls_R_factor_R_work 0.210 +_refine.ls_R_factor_R_free 0.258 +_refine.ls_percent_reflns_R_free 4.900 +_refine.ls_number_reflns_R_free 1073 +_refine.B_iso_mean 18.380 +_refine.aniso_B[1][1] 1.510 +_refine.aniso_B[2][2] 1.510 +_refine.aniso_B[3][3] -2.270 +_refine.aniso_B[1][2] 0.760 +_refine.aniso_B[1][3] 0.000 +_refine.aniso_B[2][3] 0.000 +_refine.correlation_coeff_Fo_to_Fc 0.903 +_refine.correlation_coeff_Fo_to_Fc_free 0.865 +_refine.pdbx_overall_ESU_R 0.270 +_refine.pdbx_overall_ESU_R_Free 0.223 +_refine.overall_SU_ML 0.217 +_refine.overall_SU_B 9.004 +_refine.solvent_model_details MASK +_refine.pdbx_solvent_vdw_probe_radii 1.400 +_refine.pdbx_solvent_ion_probe_radii 0.800 +_refine.pdbx_solvent_shrinkage_radii 0.800 +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' +_refine.pdbx_ls_sigma_I ? +_refine.ls_number_reflns_all ? +_refine.ls_R_factor_all ? +_refine.ls_redundancy_reflns_obs ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.pdbx_starting_model ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.solvent_model_param_bsol ? +_refine.solvent_model_param_ksol ? +_refine.occupancy_max ? +_refine.occupancy_min ? +_refine.pdbx_isotropic_thermal_model ? +_refine.B_iso_min ? +_refine.B_iso_max ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_wR_factor_R_free ? +_refine.ls_wR_factor_R_work ? +_refine.overall_FOM_free_R_set ? +_refine.overall_FOM_work_R_set ? +_refine.pdbx_overall_phase_error ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 2754 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 10 +_refine_hist.number_atoms_solvent 85 +_refine_hist.number_atoms_total 2849 +_refine_hist.d_res_high 2.300 +_refine_hist.d_res_low 27.990 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.number +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.pdbx_refine_id +r_bond_refined_d 2827 0.031 0.022 ? 'X-RAY DIFFRACTION' +r_angle_refined_deg 3819 2.359 1.944 ? 'X-RAY DIFFRACTION' +r_dihedral_angle_1_deg 339 5.887 5.000 ? 'X-RAY DIFFRACTION' +r_dihedral_angle_2_deg 139 44.201 25.108 ? 'X-RAY DIFFRACTION' +r_dihedral_angle_3_deg 491 18.367 15.000 ? 'X-RAY DIFFRACTION' +r_dihedral_angle_4_deg 8 19.678 15.000 ? 'X-RAY DIFFRACTION' +r_chiral_restr 401 0.158 0.200 ? 'X-RAY DIFFRACTION' +r_gen_planes_refined 2151 0.013 0.020 ? 'X-RAY DIFFRACTION' +r_nbd_refined 1494 0.326 0.200 ? 'X-RAY DIFFRACTION' +r_nbtor_refined 1900 0.343 0.200 ? 'X-RAY DIFFRACTION' +r_xyhbond_nbd_refined 184 0.244 0.200 ? 'X-RAY DIFFRACTION' +r_symmetry_vdw_refined 43 0.299 0.200 ? 'X-RAY DIFFRACTION' +r_symmetry_hbond_refined 6 0.123 0.200 ? 'X-RAY DIFFRACTION' +r_mcbond_it 1759 1.663 1.500 ? 'X-RAY DIFFRACTION' +r_mcangle_it 2739 2.435 2.000 ? 'X-RAY DIFFRACTION' +r_scbond_it 1271 3.911 3.000 ? 'X-RAY DIFFRACTION' +r_scangle_it 1080 4.760 4.500 ? 'X-RAY DIFFRACTION' +# +_refine_ls_shell.d_res_high 2.300 +_refine_ls_shell.d_res_low 2.359 +_refine_ls_shell.pdbx_total_number_of_bins_used 20 +_refine_ls_shell.percent_reflns_obs 100.000 +_refine_ls_shell.number_reflns_R_work 1518 +_refine_ls_shell.R_factor_all ? +_refine_ls_shell.R_factor_R_work 0.310 +_refine_ls_shell.R_factor_R_free 0.327 +_refine_ls_shell.percent_reflns_R_free ? +_refine_ls_shell.number_reflns_R_free 75 +_refine_ls_shell.R_factor_R_free_error ? +_refine_ls_shell.number_reflns_all 1593 +_refine_ls_shell.number_reflns_obs ? +_refine_ls_shell.redundancy_reflns_obs ? +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_struct.entry_id 3BZD +_struct.title +'Manipulating the coupled folding and binding process drives affinity maturation in a protein-protein complex' +_struct.pdbx_descriptor 'Variable domain of the murine T cell receptor beta chain 8.2, Enterotoxin type C-3' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 3BZD +_struct_keywords.pdbx_keywords TOXIN +_struct_keywords.text 'Superantigen, Secreted, TOXIN' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +D N N 3 ? +E N N 4 ? +F N N 4 ? +# +_struct_biol.id 1 +_struct_biol.details ? +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 THR A 81 ? THR A 85 ? THR A 83 THR A 87 5 ? 5 +HELX_P HELX_P2 2 MET B 7 ? LEU B 11 ? MET B 7 LEU B 11 5 ? 5 +HELX_P HELX_P3 3 LYS B 13 ? PHE B 17 ? LYS B 13 PHE B 17 5 ? 5 +HELX_P HELX_P4 4 MET B 21 ? TYR B 26 ? MET B 21 TYR B 26 1 ? 6 +HELX_P HELX_P5 5 ASN B 70 ? ASP B 79 ? ASN B 70 ASP B 79 1 ? 10 +HELX_P HELX_P6 6 ALA B 154 ? ASN B 170 ? ALA B 154 ASN B 170 1 ? 17 +HELX_P HELX_P7 7 ASP B 207 ? MET B 213 ? ASP B 207 MET B 213 1 ? 7 +HELX_P HELX_P8 8 MET B 214 ? ASN B 216 ? MET B 214 ASN B 216 5 ? 3 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +disulf1 disulf ? A CYS 22 SG ? ? ? 1_555 A CYS 90 SG ? ? A CYS 23 A CYS 92 1_555 ? ? ? ? ? ? ? 2.039 ? +disulf2 disulf ? B CYS 93 SG ? ? ? 1_555 B CYS 108 SG ? ? B CYS 93 B CYS 108 1_555 ? ? ? ? ? ? ? 1.999 ? +# +_struct_conn_type.id disulf +_struct_conn_type.criteria ? +_struct_conn_type.reference ? +# +_struct_mon_prot_cis.pdbx_id 1 +_struct_mon_prot_cis.label_comp_id SER +_struct_mon_prot_cis.label_seq_id 6 +_struct_mon_prot_cis.label_asym_id A +_struct_mon_prot_cis.label_alt_id . +_struct_mon_prot_cis.pdbx_PDB_ins_code ? +_struct_mon_prot_cis.auth_comp_id SER +_struct_mon_prot_cis.auth_seq_id 7 +_struct_mon_prot_cis.auth_asym_id A +_struct_mon_prot_cis.pdbx_label_comp_id_2 PRO +_struct_mon_prot_cis.pdbx_label_seq_id_2 7 +_struct_mon_prot_cis.pdbx_label_asym_id_2 A +_struct_mon_prot_cis.pdbx_PDB_ins_code_2 ? +_struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO +_struct_mon_prot_cis.pdbx_auth_seq_id_2 8 +_struct_mon_prot_cis.pdbx_auth_asym_id_2 A +_struct_mon_prot_cis.pdbx_PDB_model_num 1 +_struct_mon_prot_cis.pdbx_omega_angle 1.06 +# +loop_ +_struct_sheet.id +_struct_sheet.type +_struct_sheet.number_strands +_struct_sheet.details +A ? 4 ? +B ? 6 ? +C ? 4 ? +D ? 3 ? +E ? 4 ? +F ? 5 ? +G ? 2 ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +B 1 2 ? parallel +B 2 3 ? anti-parallel +B 3 4 ? anti-parallel +B 4 5 ? anti-parallel +B 5 6 ? anti-parallel +C 1 2 ? parallel +C 2 3 ? anti-parallel +C 3 4 ? anti-parallel +D 1 2 ? anti-parallel +D 2 3 ? anti-parallel +E 1 2 ? anti-parallel +E 2 3 ? anti-parallel +E 3 4 ? parallel +F 1 2 ? anti-parallel +F 2 3 ? parallel +F 3 4 ? anti-parallel +F 4 5 ? anti-parallel +G 1 2 ? anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.symmetry +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 VAL A 3 ? SER A 6 ? ? VAL A 4 SER A 7 +A 2 VAL A 18 ? GLN A 24 ? ? VAL A 19 GLN A 25 +A 3 GLN A 72 ? LEU A 77 ? ? GLN A 74 LEU A 79 +A 4 LYS A 64 ? SER A 69 ? ? LYS A 66 SER A 71 +B 1 ASN A 9 ? ALA A 12 ? ? ASN A 10 ALA A 13 +B 2 THR A 104 ? VAL A 108 ? ? THR A 112 VAL A 116 +B 3 VAL A 87 ? GLY A 93 ? ? VAL A 89 GLY A 95 +B 4 ASN A 30 ? GLN A 36 ? ? ASN A 31 GLN A 37 +B 5 LEU A 42 ? GLY A 50 ? ? LEU A 43 GLY A 51 +B 6 SER A 53 ? LYS A 56 ? ? SER A 54 LYS A 57 +C 1 ASN A 9 ? ALA A 12 ? ? ASN A 10 ALA A 13 +C 2 THR A 104 ? VAL A 108 ? ? THR A 112 VAL A 116 +C 3 VAL A 87 ? GLY A 93 ? ? VAL A 89 GLY A 95 +C 4 LEU A 98 ? PHE A 100 ? ? LEU A 100 PHE A 108 +D 1 VAL B 33 ? VAL B 38 ? ? VAL B 33 VAL B 38 +D 2 VAL B 82 ? GLY B 86 ? ? VAL B 82 GLY B 86 +D 3 ILE B 113 ? LYS B 115 ? ? ILE B 113 LYS B 115 +E 1 ASP B 42 ? LYS B 43 ? ? ASP B 42 LYS B 43 +E 2 ASP B 48 ? TYR B 51 ? ? ASP B 48 TYR B 51 +E 3 VAL B 64 ? GLU B 67 ? ? VAL B 64 GLU B 67 +E 4 CYS B 108 ? TYR B 110 ? ? CYS B 108 TYR B 110 +F 1 ASN B 139 ? THR B 147 ? ? ASN B 139 THR B 147 +F 2 GLN B 127 ? GLU B 135 ? ? GLN B 127 GLU B 135 +F 3 LYS B 227 ? THR B 234 ? ? LYS B 227 THR B 234 +F 4 TYR B 179 ? GLU B 188 ? ? TYR B 179 GLU B 188 +F 5 ASN B 192 ? ASP B 197 ? ? ASN B 192 ASP B 197 +G 1 VAL B 152 ? THR B 153 ? ? VAL B 152 THR B 153 +G 2 THR B 220 ? VAL B 221 ? ? THR B 220 VAL B 221 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 N THR A 4 ? N THR A 5 O GLN A 23 ? O GLN A 24 +A 2 3 N LEU A 20 ? N LEU A 21 O LEU A 75 ? O LEU A 77 +A 3 4 O GLN A 72 ? O GLN A 74 N SER A 69 ? N SER A 71 +B 1 2 N LYS A 10 ? N LYS A 11 O ARG A 105 ? O ARG A 113 +B 2 3 O THR A 104 ? O THR A 112 N TYR A 88 ? N TYR A 90 +B 3 4 O ALA A 91 ? O ALA A 93 N TYR A 32 ? N TYR A 33 +B 4 5 N ARG A 35 ? N ARG A 36 O ARG A 43 ? O ARG A 44 +B 5 6 N TYR A 47 ? N TYR A 48 O GLU A 55 ? O GLU A 56 +C 1 2 N LYS A 10 ? N LYS A 11 O ARG A 105 ? O ARG A 113 +C 2 3 O THR A 104 ? O THR A 112 N TYR A 88 ? N TYR A 90 +C 3 4 N SER A 92 ? N SER A 94 O TYR A 99 ? O TYR A 101 +D 1 2 N ALA B 35 ? N ALA B 35 O VAL B 84 ? O VAL B 84 +D 2 3 N ASP B 83 ? N ASP B 83 O THR B 114 ? O THR B 114 +E 1 2 N ASP B 42 ? N ASP B 42 O ILE B 50 ? O ILE B 50 +E 2 3 N TYR B 51 ? N TYR B 51 O VAL B 64 ? O VAL B 64 +E 3 4 N GLU B 67 ? N GLU B 67 O MET B 109 ? O MET B 109 +F 1 2 O ILE B 141 ? O ILE B 141 N VAL B 133 ? N VAL B 133 +F 2 3 N TYR B 134 ? N TYR B 134 O LEU B 232 ? O LEU B 232 +F 3 4 O GLU B 229 ? O GLU B 229 N LYS B 185 ? N LYS B 185 +F 4 5 N GLU B 188 ? N GLU B 188 O ASN B 192 ? O ASN B 192 +G 1 2 N VAL B 152 ? N VAL B 152 O VAL B 221 ? O VAL B 221 +# +loop_ +_struct_site.id +_struct_site.details +_struct_site.pdbx_evidence_code +AC1 'BINDING SITE FOR RESIDUE SO4 B 500' ? +AC2 'BINDING SITE FOR RESIDUE SO4 B 501' ? +AC3 'BINDING SITE FOR RESIDUE SO4 B 500' SOFTWARE +AC4 'BINDING SITE FOR RESIDUE SO4 B 501' SOFTWARE +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 3 LYS B 75 ? LYS B 75 . . 1_555 ? +2 AC1 3 LYS B 98 ? LYS B 98 . . 1_555 ? +3 AC1 3 ARG B 138 ? ARG B 138 . . 1_555 ? +4 AC2 3 LYS B 25 ? LYS B 25 . . 1_555 ? +5 AC2 3 GLU B 173 ? GLU B 173 . . 1_555 ? +6 AC2 3 PHE B 174 ? PHE B 174 . . 1_555 ? +7 AC3 3 LYS B 75 ? LYS B 75 . . 4_675 ? +8 AC3 3 LYS B 98 ? LYS B 98 . . 5_565 ? +9 AC3 3 ARG B 138 ? ARG B 138 . . 1_555 ? +10 AC4 3 LYS B 25 ? LYS B 25 . . 1_555 ? +11 AC4 3 GLU B 173 ? GLU B 173 . . 1_555 ? +12 AC4 3 PHE B 174 ? PHE B 174 . . 1_555 ? +# +_atom_sites.entry_id 3BZD +_atom_sites.Cartn_transform_axes ? +_atom_sites.fract_transf_matrix[1][1] 0.010312 +_atom_sites.fract_transf_matrix[1][2] 0.005954 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.011908 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.010810 +_atom_sites.fract_transf_vector[1] 0.000000 +_atom_sites.fract_transf_vector[2] 0.000000 +_atom_sites.fract_transf_vector[3] 0.000000 +# +loop_ +_atom_type.symbol +N +C +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.Cartn_x_esd +_atom_site.Cartn_y_esd +_atom_site.Cartn_z_esd +_atom_site.occupancy_esd +_atom_site.B_iso_or_equiv_esd +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . ALA A 1 1 ? 33.763 52.112 -44.090 1.00 25.34 ? ? ? ? ? ? 2 ALA A N 1 +ATOM 2 C CA . ALA A 1 1 ? 33.403 52.722 -42.739 1.00 25.11 ? ? ? ? ? ? 2 ALA A CA 1 +ATOM 3 C C . ALA A 1 1 ? 31.960 53.249 -42.614 1.00 24.76 ? ? ? ? ? ? 2 ALA A C 1 +ATOM 4 O O . ALA A 1 1 ? 31.694 54.512 -42.582 1.00 23.96 ? ? ? ? ? ? 2 ALA A O 1 +ATOM 5 C CB . ALA A 1 1 ? 34.416 53.856 -42.420 1.00 25.90 ? ? ? ? ? ? 2 ALA A CB 1 +ATOM 6 N N . ALA A 1 2 ? 31.006 52.310 -42.598 1.00 22.94 ? ? ? ? ? ? 3 ALA A N 1 +ATOM 7 C CA . ALA A 1 2 ? 29.599 52.628 -42.417 1.00 20.08 ? ? ? ? ? ? 3 ALA A CA 1 +ATOM 8 C C . ALA A 1 2 ? 29.149 54.015 -41.825 1.00 19.99 ? ? ? ? ? ? 3 ALA A C 1 +ATOM 9 O O . ALA A 1 2 ? 28.776 54.906 -42.573 1.00 20.00 ? ? ? ? ? ? 3 ALA A O 1 +ATOM 10 C CB . ALA A 1 2 ? 28.955 51.482 -41.644 1.00 23.26 ? ? ? ? ? ? 3 ALA A CB 1 +ATOM 11 N N . VAL A 1 3 ? 29.035 54.170 -40.506 1.00 18.40 ? ? ? ? ? ? 4 VAL A N 1 +ATOM 12 C CA . VAL A 1 3 ? 28.549 55.423 -39.964 1.00 18.10 ? ? ? ? ? ? 4 VAL A CA 1 +ATOM 13 C C . VAL A 1 3 ? 29.576 56.081 -38.981 1.00 20.17 ? ? ? ? ? ? 4 VAL A C 1 +ATOM 14 O O . VAL A 1 3 ? 30.137 55.401 -38.110 1.00 23.21 ? ? ? ? ? ? 4 VAL A O 1 +ATOM 15 C CB . VAL A 1 3 ? 27.169 55.298 -39.311 1.00 17.65 ? ? ? ? ? ? 4 VAL A CB 1 +ATOM 16 C CG1 . VAL A 1 3 ? 26.698 56.664 -38.801 1.00 15.66 ? ? ? ? ? ? 4 VAL A CG1 1 +ATOM 17 C CG2 . VAL A 1 3 ? 26.087 54.720 -40.311 1.00 13.28 ? ? ? ? ? ? 4 VAL A CG2 1 +ATOM 18 N N . THR A 1 4 ? 29.873 57.358 -39.124 1.00 20.40 ? ? ? ? ? ? 5 THR A N 1 +ATOM 19 C CA . THR A 1 4 ? 30.874 57.978 -38.197 1.00 20.85 ? ? ? ? ? ? 5 THR A CA 1 +ATOM 20 C C . THR A 1 4 ? 30.306 59.193 -37.579 1.00 20.88 ? ? ? ? ? ? 5 THR A C 1 +ATOM 21 O O . THR A 1 4 ? 29.679 59.984 -38.291 1.00 23.01 ? ? ? ? ? ? 5 THR A O 1 +ATOM 22 C CB . THR A 1 4 ? 32.105 58.415 -38.935 1.00 19.13 ? ? ? ? ? ? 5 THR A CB 1 +ATOM 23 O OG1 . THR A 1 4 ? 31.701 59.319 -39.976 1.00 20.17 ? ? ? ? ? ? 5 THR A OG1 1 +ATOM 24 C CG2 . THR A 1 4 ? 32.793 57.235 -39.515 1.00 19.09 ? ? ? ? ? ? 5 THR A CG2 1 +ATOM 25 N N . GLN A 1 5 ? 30.516 59.359 -36.266 1.00 22.20 ? ? ? ? ? ? 6 GLN A N 1 +ATOM 26 C CA . GLN A 1 5 ? 30.067 60.585 -35.579 1.00 23.92 ? ? ? ? ? ? 6 GLN A CA 1 +ATOM 27 C C . GLN A 1 5 ? 31.183 61.576 -35.350 1.00 24.16 ? ? ? ? ? ? 6 GLN A C 1 +ATOM 28 O O . GLN A 1 5 ? 32.319 61.255 -35.567 1.00 24.44 ? ? ? ? ? ? 6 GLN A O 1 +ATOM 29 C CB . GLN A 1 5 ? 29.374 60.216 -34.293 1.00 24.31 ? ? ? ? ? ? 6 GLN A CB 1 +ATOM 30 C CG . GLN A 1 5 ? 28.414 59.048 -34.567 1.00 26.83 ? ? ? ? ? ? 6 GLN A CG 1 +ATOM 31 C CD . GLN A 1 5 ? 27.650 58.653 -33.341 1.00 33.51 ? ? ? ? ? ? 6 GLN A CD 1 +ATOM 32 O OE1 . GLN A 1 5 ? 27.159 57.489 -33.222 1.00 29.01 ? ? ? ? ? ? 6 GLN A OE1 1 +ATOM 33 N NE2 . GLN A 1 5 ? 27.551 59.606 -32.387 1.00 30.50 ? ? ? ? ? ? 6 GLN A NE2 1 +ATOM 34 N N . SER A 1 6 ? 30.858 62.793 -34.915 1.00 24.73 ? ? ? ? ? ? 7 SER A N 1 +ATOM 35 C CA . SER A 1 6 ? 31.873 63.763 -34.592 1.00 24.61 ? ? ? ? ? ? 7 SER A CA 1 +ATOM 36 C C . SER A 1 6 ? 31.252 64.844 -33.743 1.00 22.89 ? ? ? ? ? ? 7 SER A C 1 +ATOM 37 O O . SER A 1 6 ? 30.226 65.374 -34.175 1.00 23.88 ? ? ? ? ? ? 7 SER A O 1 +ATOM 38 C CB . SER A 1 6 ? 32.492 64.358 -35.868 1.00 24.52 ? ? ? ? ? ? 7 SER A CB 1 +ATOM 39 O OG . SER A 1 6 ? 32.873 65.718 -35.598 1.00 29.35 ? ? ? ? ? ? 7 SER A OG 1 +ATOM 40 N N . PRO A 1 7 ? 31.876 65.196 -32.575 1.00 21.61 ? ? ? ? ? ? 8 PRO A N 1 +ATOM 41 C CA . PRO A 1 7 ? 33.116 64.595 -32.127 1.00 23.90 ? ? ? ? ? ? 8 PRO A CA 1 +ATOM 42 C C . PRO A 1 7 ? 32.855 63.370 -31.324 1.00 25.23 ? ? ? ? ? ? 8 PRO A C 1 +ATOM 43 O O . PRO A 1 7 ? 31.723 63.054 -31.034 1.00 26.87 ? ? ? ? ? ? 8 PRO A O 1 +ATOM 44 C CB . PRO A 1 7 ? 33.746 65.663 -31.273 1.00 21.34 ? ? ? ? ? ? 8 PRO A CB 1 +ATOM 45 C CG . PRO A 1 7 ? 32.608 66.338 -30.689 1.00 20.62 ? ? ? ? ? ? 8 PRO A CG 1 +ATOM 46 C CD . PRO A 1 7 ? 31.440 66.196 -31.594 1.00 21.05 ? ? ? ? ? ? 8 PRO A CD 1 +ATOM 47 N N . ARG A 1 8 ? 33.912 62.635 -31.030 1.00 30.32 ? ? ? ? ? ? 9 ARG A N 1 +ATOM 48 C CA . ARG A 1 8 ? 33.769 61.344 -30.318 1.00 32.66 ? ? ? ? ? ? 9 ARG A CA 1 +ATOM 49 C C . ARG A 1 8 ? 33.547 61.556 -28.814 1.00 34.51 ? ? ? ? ? ? 9 ARG A C 1 +ATOM 50 O O . ARG A 1 8 ? 32.676 60.886 -28.211 1.00 34.65 ? ? ? ? ? ? 9 ARG A O 1 +ATOM 51 C CB . ARG A 1 8 ? 34.960 60.411 -30.594 1.00 33.97 ? ? ? ? ? ? 9 ARG A CB 1 +ATOM 52 C CG . ARG A 1 8 ? 34.579 58.965 -31.203 1.00 37.59 ? ? ? ? ? ? 9 ARG A CG 1 +ATOM 53 C CD . ARG A 1 8 ? 34.574 57.847 -30.146 1.00 41.10 ? ? ? ? ? ? 9 ARG A CD 1 +ATOM 54 N NE . ARG A 1 8 ? 33.525 57.998 -29.122 1.00 41.96 ? ? ? ? ? ? 9 ARG A NE 1 +ATOM 55 C CZ . ARG A 1 8 ? 33.148 57.018 -28.288 1.00 46.33 ? ? ? ? ? ? 9 ARG A CZ 1 +ATOM 56 N NH1 . ARG A 1 8 ? 33.734 55.823 -28.351 1.00 46.04 ? ? ? ? ? ? 9 ARG A NH1 1 +ATOM 57 N NH2 . ARG A 1 8 ? 32.191 57.226 -27.381 1.00 45.03 ? ? ? ? ? ? 9 ARG A NH2 1 +ATOM 58 N N . ASN A 1 9 ? 34.255 62.538 -28.252 1.00 34.63 ? ? ? ? ? ? 10 ASN A N 1 +ATOM 59 C CA . ASN A 1 9 ? 34.322 62.770 -26.841 1.00 36.87 ? ? ? ? ? ? 10 ASN A CA 1 +ATOM 60 C C . ASN A 1 9 ? 34.176 64.301 -26.619 1.00 37.49 ? ? ? ? ? ? 10 ASN A C 1 +ATOM 61 O O . ASN A 1 9 ? 34.952 65.100 -27.222 1.00 37.87 ? ? ? ? ? ? 10 ASN A O 1 +ATOM 62 C CB . ASN A 1 9 ? 35.728 62.350 -26.344 1.00 38.51 ? ? ? ? ? ? 10 ASN A CB 1 +ATOM 63 C CG . ASN A 1 9 ? 35.808 60.909 -25.778 1.00 40.50 ? ? ? ? ? ? 10 ASN A CG 1 +ATOM 64 O OD1 . ASN A 1 9 ? 35.289 60.621 -24.690 1.00 42.89 ? ? ? ? ? ? 10 ASN A OD1 1 +ATOM 65 N ND2 . ASN A 1 9 ? 36.562 60.024 -26.478 1.00 45.07 ? ? ? ? ? ? 10 ASN A ND2 1 +ATOM 66 N N . LYS A 1 10 ? 33.234 64.711 -25.756 1.00 37.13 ? ? ? ? ? ? 11 LYS A N 1 +ATOM 67 C CA . LYS A 1 10 ? 32.988 66.146 -25.513 1.00 37.05 ? ? ? ? ? ? 11 LYS A CA 1 +ATOM 68 C C . LYS A 1 10 ? 32.611 66.551 -24.094 1.00 37.79 ? ? ? ? ? ? 11 LYS A C 1 +ATOM 69 O O . LYS A 1 10 ? 31.611 66.081 -23.547 1.00 38.26 ? ? ? ? ? ? 11 LYS A O 1 +ATOM 70 C CB . LYS A 1 10 ? 31.917 66.640 -26.461 1.00 36.57 ? ? ? ? ? ? 11 LYS A CB 1 +ATOM 71 C CG . LYS A 1 10 ? 31.671 68.085 -26.434 1.00 34.46 ? ? ? ? ? ? 11 LYS A CG 1 +ATOM 72 C CD . LYS A 1 10 ? 32.930 68.874 -26.804 1.00 34.83 ? ? ? ? ? ? 11 LYS A CD 1 +ATOM 73 C CE . LYS A 1 10 ? 32.640 70.397 -26.761 1.00 30.64 ? ? ? ? ? ? 11 LYS A CE 1 +ATOM 74 N NZ . LYS A 1 10 ? 31.514 70.805 -27.599 1.00 22.67 ? ? ? ? ? ? 11 LYS A NZ 1 +ATOM 75 N N . VAL A 1 11 ? 33.386 67.505 -23.554 1.00 38.60 ? ? ? ? ? ? 12 VAL A N 1 +ATOM 76 C CA . VAL A 1 11 ? 33.166 68.115 -22.222 1.00 38.63 ? ? ? ? ? ? 12 VAL A CA 1 +ATOM 77 C C . VAL A 1 11 ? 32.833 69.600 -22.304 1.00 37.84 ? ? ? ? ? ? 12 VAL A C 1 +ATOM 78 O O . VAL A 1 11 ? 33.705 70.410 -22.575 1.00 37.68 ? ? ? ? ? ? 12 VAL A O 1 +ATOM 79 C CB . VAL A 1 11 ? 34.436 68.044 -21.367 1.00 38.68 ? ? ? ? ? ? 12 VAL A CB 1 +ATOM 80 C CG1 . VAL A 1 11 ? 34.455 66.783 -20.594 1.00 36.81 ? ? ? ? ? ? 12 VAL A CG1 1 +ATOM 81 C CG2 . VAL A 1 11 ? 35.698 68.267 -22.244 1.00 39.25 ? ? ? ? ? ? 12 VAL A CG2 1 +ATOM 82 N N . ALA A 1 12 ? 31.582 69.958 -22.048 1.00 38.24 ? ? ? ? ? ? 13 ALA A N 1 +ATOM 83 C CA . ALA A 1 12 ? 31.154 71.334 -22.244 1.00 37.91 ? ? ? ? ? ? 13 ALA A CA 1 +ATOM 84 C C . ALA A 1 12 ? 30.518 71.865 -20.969 1.00 38.80 ? ? ? ? ? ? 13 ALA A C 1 +ATOM 85 O O . ALA A 1 12 ? 29.977 71.078 -20.172 1.00 40.28 ? ? ? ? ? ? 13 ALA A O 1 +ATOM 86 C CB . ALA A 1 12 ? 30.206 71.429 -23.445 1.00 36.72 ? ? ? ? ? ? 13 ALA A CB 1 +ATOM 87 N N . VAL A 1 13 ? 30.572 73.184 -20.774 1.00 38.57 ? ? ? ? ? ? 14 VAL A N 1 +ATOM 88 C CA . VAL A 1 13 ? 30.029 73.826 -19.562 1.00 37.61 ? ? ? ? ? ? 14 VAL A CA 1 +ATOM 89 C C . VAL A 1 13 ? 28.509 74.033 -19.608 1.00 37.37 ? ? ? ? ? ? 14 VAL A C 1 +ATOM 90 O O . VAL A 1 13 ? 27.928 74.222 -20.657 1.00 37.41 ? ? ? ? ? ? 14 VAL A O 1 +ATOM 91 C CB . VAL A 1 13 ? 30.786 75.122 -19.224 1.00 37.15 ? ? ? ? ? ? 14 VAL A CB 1 +ATOM 92 C CG1 . VAL A 1 13 ? 32.258 74.813 -18.990 1.00 39.31 ? ? ? ? ? ? 14 VAL A CG1 1 +ATOM 93 C CG2 . VAL A 1 13 ? 30.659 76.145 -20.333 1.00 36.96 ? ? ? ? ? ? 14 VAL A CG2 1 +ATOM 94 N N . THR A 1 14 ? 27.833 73.972 -18.484 1.00 37.50 ? ? ? ? ? ? 15 THR A N 1 +ATOM 95 C CA . THR A 1 14 ? 26.374 74.084 -18.570 1.00 38.08 ? ? ? ? ? ? 15 THR A CA 1 +ATOM 96 C C . THR A 1 14 ? 26.081 75.446 -19.119 1.00 38.88 ? ? ? ? ? ? 15 THR A C 1 +ATOM 97 O O . THR A 1 14 ? 26.546 76.448 -18.589 1.00 38.13 ? ? ? ? ? ? 15 THR A O 1 +ATOM 98 C CB . THR A 1 14 ? 25.740 73.917 -17.219 1.00 38.28 ? ? ? ? ? ? 15 THR A CB 1 +ATOM 99 O OG1 . THR A 1 14 ? 26.179 72.659 -16.708 1.00 37.16 ? ? ? ? ? ? 15 THR A OG1 1 +ATOM 100 C CG2 . THR A 1 14 ? 24.211 73.945 -17.270 1.00 33.98 ? ? ? ? ? ? 15 THR A CG2 1 +ATOM 101 N N . GLY A 1 15 ? 25.378 75.454 -20.243 1.00 40.38 ? ? ? ? ? ? 16 GLY A N 1 +ATOM 102 C CA . GLY A 1 15 ? 25.006 76.708 -20.944 1.00 40.95 ? ? ? ? ? ? 16 GLY A CA 1 +ATOM 103 C C . GLY A 1 15 ? 25.235 76.682 -22.453 1.00 41.28 ? ? ? ? ? ? 16 GLY A C 1 +ATOM 104 O O . GLY A 1 15 ? 24.284 76.759 -23.237 1.00 41.72 ? ? ? ? ? ? 16 GLY A O 1 +ATOM 105 N N . GLU A 1 16 ? 26.507 76.545 -22.845 1.00 40.82 ? ? ? ? ? ? 17 GLU A N 1 +ATOM 106 C CA . GLU A 1 16 ? 26.917 76.561 -24.222 1.00 39.97 ? ? ? ? ? ? 17 GLU A CA 1 +ATOM 107 C C . GLU A 1 16 ? 26.090 75.713 -25.162 1.00 39.45 ? ? ? ? ? ? 17 GLU A C 1 +ATOM 108 O O . GLU A 1 16 ? 25.424 74.709 -24.773 1.00 41.25 ? ? ? ? ? ? 17 GLU A O 1 +ATOM 109 C CB . GLU A 1 16 ? 28.383 76.194 -24.313 1.00 39.94 ? ? ? ? ? ? 17 GLU A CB 1 +ATOM 110 C CG . GLU A 1 16 ? 28.705 74.768 -24.699 1.00 42.31 ? ? ? ? ? ? 17 GLU A CG 1 +ATOM 111 C CD . GLU A 1 16 ? 30.173 74.663 -25.044 1.00 46.41 ? ? ? ? ? ? 17 GLU A CD 1 +ATOM 112 O OE1 . GLU A 1 16 ? 30.997 74.973 -24.160 1.00 50.97 ? ? ? ? ? ? 17 GLU A OE1 1 +ATOM 113 O OE2 . GLU A 1 16 ? 30.528 74.333 -26.192 1.00 47.31 ? ? ? ? ? ? 17 GLU A OE2 1 +ATOM 114 N N . LYS A 1 17 ? 26.162 76.106 -26.423 1.00 38.14 ? ? ? ? ? ? 18 LYS A N 1 +ATOM 115 C CA . LYS A 1 17 ? 25.390 75.490 -27.489 1.00 36.59 ? ? ? ? ? ? 18 LYS A CA 1 +ATOM 116 C C . LYS A 1 17 ? 26.189 74.336 -28.077 1.00 35.70 ? ? ? ? ? ? 18 LYS A C 1 +ATOM 117 O O . LYS A 1 17 ? 27.186 74.553 -28.726 1.00 35.80 ? ? ? ? ? ? 18 LYS A O 1 +ATOM 118 C CB . LYS A 1 17 ? 25.078 76.547 -28.555 1.00 35.73 ? ? ? ? ? ? 18 LYS A CB 1 +ATOM 119 C CG . LYS A 1 17 ? 24.642 75.967 -29.873 1.00 35.86 ? ? ? ? ? ? 18 LYS A CG 1 +ATOM 120 C CD . LYS A 1 17 ? 24.304 77.030 -30.889 1.00 32.18 ? ? ? ? ? ? 18 LYS A CD 1 +ATOM 121 C CE . LYS A 1 17 ? 23.847 76.454 -32.203 1.00 30.56 ? ? ? ? ? ? 18 LYS A CE 1 +ATOM 122 N NZ . LYS A 1 17 ? 23.525 77.616 -33.110 1.00 28.09 ? ? ? ? ? ? 18 LYS A NZ 1 +ATOM 123 N N . VAL A 1 18 ? 25.740 73.104 -27.883 1.00 34.54 ? ? ? ? ? ? 19 VAL A N 1 +ATOM 124 C CA . VAL A 1 18 ? 26.489 72.024 -28.480 1.00 33.14 ? ? ? ? ? ? 19 VAL A CA 1 +ATOM 125 C C . VAL A 1 18 ? 25.814 71.336 -29.702 1.00 31.93 ? ? ? ? ? ? 19 VAL A C 1 +ATOM 126 O O . VAL A 1 18 ? 24.659 70.939 -29.621 1.00 30.42 ? ? ? ? ? ? 19 VAL A O 1 +ATOM 127 C CB . VAL A 1 18 ? 26.948 71.030 -27.399 1.00 32.22 ? ? ? ? ? ? 19 VAL A CB 1 +ATOM 128 C CG1 . VAL A 1 18 ? 27.930 70.120 -27.985 1.00 33.61 ? ? ? ? ? ? 19 VAL A CG1 1 +ATOM 129 C CG2 . VAL A 1 18 ? 27.634 71.795 -26.270 1.00 32.41 ? ? ? ? ? ? 19 VAL A CG2 1 +ATOM 130 N N . THR A 1 19 ? 26.586 71.154 -30.793 1.00 30.75 ? ? ? ? ? ? 20 THR A N 1 +ATOM 131 C CA . THR A 1 19 ? 26.129 70.433 -32.017 1.00 30.63 ? ? ? ? ? ? 20 THR A CA 1 +ATOM 132 C C . THR A 1 19 ? 26.803 69.064 -32.325 1.00 29.61 ? ? ? ? ? ? 20 THR A C 1 +ATOM 133 O O . THR A 1 19 ? 28.002 68.986 -32.412 1.00 28.29 ? ? ? ? ? ? 20 THR A O 1 +ATOM 134 C CB . THR A 1 19 ? 26.358 71.321 -33.227 1.00 30.22 ? ? ? ? ? ? 20 THR A CB 1 +ATOM 135 O OG1 . THR A 1 19 ? 26.098 72.665 -32.851 1.00 33.58 ? ? ? ? ? ? 20 THR A OG1 1 +ATOM 136 C CG2 . THR A 1 19 ? 25.454 70.942 -34.404 1.00 33.21 ? ? ? ? ? ? 20 THR A CG2 1 +ATOM 137 N N . LEU A 1 20 ? 26.040 67.994 -32.533 1.00 29.29 ? ? ? ? ? ? 21 LEU A N 1 +ATOM 138 C CA . LEU A 1 20 ? 26.700 66.703 -32.864 1.00 27.84 ? ? ? ? ? ? 21 LEU A CA 1 +ATOM 139 C C . LEU A 1 20 ? 26.557 66.244 -34.315 1.00 27.04 ? ? ? ? ? ? 21 LEU A C 1 +ATOM 140 O O . LEU A 1 20 ? 25.477 65.992 -34.733 1.00 27.86 ? ? ? ? ? ? 21 LEU A O 1 +ATOM 141 C CB . LEU A 1 20 ? 26.195 65.601 -31.949 1.00 27.07 ? ? ? ? ? ? 21 LEU A CB 1 +ATOM 142 C CG . LEU A 1 20 ? 26.733 65.616 -30.538 1.00 26.22 ? ? ? ? ? ? 21 LEU A CG 1 +ATOM 143 C CD1 . LEU A 1 20 ? 26.467 64.263 -30.005 1.00 22.98 ? ? ? ? ? ? 21 LEU A CD1 1 +ATOM 144 C CD2 . LEU A 1 20 ? 28.210 65.836 -30.545 1.00 24.93 ? ? ? ? ? ? 21 LEU A CD2 1 +ATOM 145 N N . SER A 1 21 ? 27.666 66.097 -35.041 1.00 26.93 ? ? ? ? ? ? 22 SER A N 1 +ATOM 146 C CA . SER A 1 21 ? 27.686 65.831 -36.452 1.00 25.10 ? ? ? ? ? ? 22 SER A CA 1 +ATOM 147 C C . SER A 1 21 ? 27.878 64.323 -36.752 1.00 25.45 ? ? ? ? ? ? 22 SER A C 1 +ATOM 148 O O . SER A 1 21 ? 28.824 63.705 -36.279 1.00 25.57 ? ? ? ? ? ? 22 SER A O 1 +ATOM 149 C CB . SER A 1 21 ? 28.845 66.590 -37.029 1.00 25.68 ? ? ? ? ? ? 22 SER A CB 1 +ATOM 150 O OG . SER A 1 21 ? 30.064 66.188 -36.403 1.00 23.64 ? ? ? ? ? ? 22 SER A OG 1 +ATOM 151 N N . CYS A 1 22 ? 26.991 63.763 -37.572 1.00 24.02 ? ? ? ? ? ? 23 CYS A N 1 +ATOM 152 C CA . CYS A 1 22 ? 27.004 62.372 -37.923 1.00 22.83 ? ? ? ? ? ? 23 CYS A CA 1 +ATOM 153 C C . CYS A 1 22 ? 26.979 62.271 -39.446 1.00 23.31 ? ? ? ? ? ? 23 CYS A C 1 +ATOM 154 O O . CYS A 1 22 ? 26.279 63.033 -40.098 1.00 23.51 ? ? ? ? ? ? 23 CYS A O 1 +ATOM 155 C CB . CYS A 1 22 ? 25.766 61.690 -37.327 1.00 21.98 ? ? ? ? ? ? 23 CYS A CB 1 +ATOM 156 S SG . CYS A 1 22 ? 25.500 60.064 -38.017 1.00 27.28 ? ? ? ? ? ? 23 CYS A SG 1 +ATOM 157 N N . GLN A 1 23 ? 27.724 61.334 -40.069 1.00 24.11 ? ? ? ? ? ? 24 GLN A N 1 +ATOM 158 C CA . GLN A 1 23 ? 27.667 61.306 -41.533 1.00 22.59 ? ? ? ? ? ? 24 GLN A CA 1 +ATOM 159 C C . GLN A 1 23 ? 27.779 59.925 -42.002 1.00 21.63 ? ? ? ? ? ? 24 GLN A C 1 +ATOM 160 O O . GLN A 1 23 ? 28.489 59.172 -41.354 1.00 24.40 ? ? ? ? ? ? 24 GLN A O 1 +ATOM 161 C CB . GLN A 1 23 ? 28.770 62.176 -42.143 1.00 21.88 ? ? ? ? ? ? 24 GLN A CB 1 +ATOM 162 C CG . GLN A 1 23 ? 30.159 61.762 -41.757 1.00 21.77 ? ? ? ? ? ? 24 GLN A CG 1 +ATOM 163 C CD . GLN A 1 23 ? 31.178 62.618 -42.429 1.00 26.24 ? ? ? ? ? ? 24 GLN A CD 1 +ATOM 164 O OE1 . GLN A 1 23 ? 31.091 63.863 -42.343 1.00 29.92 ? ? ? ? ? ? 24 GLN A OE1 1 +ATOM 165 N NE2 . GLN A 1 23 ? 32.140 61.991 -43.145 1.00 24.42 ? ? ? ? ? ? 24 GLN A NE2 1 +ATOM 166 N N . GLN A 1 24 ? 27.160 59.595 -43.134 1.00 20.02 ? ? ? ? ? ? 25 GLN A N 1 +ATOM 167 C CA . GLN A 1 24 ? 27.124 58.224 -43.673 1.00 21.13 ? ? ? ? ? ? 25 GLN A CA 1 +ATOM 168 C C . GLN A 1 24 ? 27.819 58.088 -45.004 1.00 20.72 ? ? ? ? ? ? 25 GLN A C 1 +ATOM 169 O O . GLN A 1 24 ? 28.362 59.074 -45.564 1.00 22.35 ? ? ? ? ? ? 25 GLN A O 1 +ATOM 170 C CB . GLN A 1 24 ? 25.756 57.546 -43.767 1.00 19.39 ? ? ? ? ? ? 25 GLN A CB 1 +ATOM 171 C CG . GLN A 1 24 ? 24.519 58.524 -43.955 1.00 20.36 ? ? ? ? ? ? 25 GLN A CG 1 +ATOM 172 C CD . GLN A 1 24 ? 23.359 57.917 -44.753 1.00 23.09 ? ? ? ? ? ? 25 GLN A CD 1 +ATOM 173 O OE1 . GLN A 1 24 ? 22.679 56.907 -44.328 1.00 19.57 ? ? ? ? ? ? 25 GLN A OE1 1 +ATOM 174 N NE2 . GLN A 1 24 ? 23.099 58.545 -45.937 1.00 16.66 ? ? ? ? ? ? 25 GLN A NE2 1 +ATOM 175 N N . THR A 1 25 ? 27.877 56.829 -45.457 1.00 18.37 ? ? ? ? ? ? 26 THR A N 1 +ATOM 176 C CA . THR A 1 25 ? 28.528 56.500 -46.708 1.00 16.35 ? ? ? ? ? ? 26 THR A CA 1 +ATOM 177 C C . THR A 1 25 ? 27.721 55.440 -47.431 1.00 17.39 ? ? ? ? ? ? 26 THR A C 1 +ATOM 178 O O . THR A 1 25 ? 27.938 55.242 -48.615 1.00 17.50 ? ? ? ? ? ? 26 THR A O 1 +ATOM 179 C CB . THR A 1 25 ? 29.959 56.011 -46.482 1.00 16.16 ? ? ? ? ? ? 26 THR A CB 1 +ATOM 180 O OG1 . THR A 1 25 ? 29.910 54.845 -45.647 1.00 11.99 ? ? ? ? ? ? 26 THR A OG1 1 +ATOM 181 C CG2 . THR A 1 25 ? 30.757 57.080 -45.751 1.00 13.64 ? ? ? ? ? ? 26 THR A CG2 1 +ATOM 182 N N . ASN A 1 26 ? 26.734 54.815 -46.773 1.00 17.97 ? ? ? ? ? ? 27 ASN A N 1 +ATOM 183 C CA . ASN A 1 26 ? 25.938 53.826 -47.485 1.00 18.36 ? ? ? ? ? ? 27 ASN A CA 1 +ATOM 184 C C . ASN A 1 26 ? 24.715 54.509 -47.983 1.00 18.04 ? ? ? ? ? ? 27 ASN A C 1 +ATOM 185 O O . ASN A 1 26 ? 23.783 53.876 -48.453 1.00 18.57 ? ? ? ? ? ? 27 ASN A O 1 +ATOM 186 C CB . ASN A 1 26 ? 25.558 52.683 -46.505 1.00 20.73 ? ? ? ? ? ? 27 ASN A CB 1 +ATOM 187 C CG . ASN A 1 26 ? 25.725 51.289 -47.098 1.00 24.04 ? ? ? ? ? ? 27 ASN A CG 1 +ATOM 188 O OD1 . ASN A 1 26 ? 26.831 50.715 -47.091 1.00 29.48 ? ? ? ? ? ? 27 ASN A OD1 1 +ATOM 189 N ND2 . ASN A 1 26 ? 24.608 50.706 -47.571 1.00 30.58 ? ? ? ? ? ? 27 ASN A ND2 1 +ATOM 190 N N . ASN A 1 27 ? 24.671 55.826 -47.792 1.00 20.40 ? ? ? ? ? ? 28 ASN A N 1 +ATOM 191 C CA . ASN A 1 27 ? 23.537 56.642 -48.189 1.00 19.02 ? ? ? ? ? ? 28 ASN A CA 1 +ATOM 192 C C . ASN A 1 27 ? 22.188 55.904 -47.921 1.00 19.71 ? ? ? ? ? ? 28 ASN A C 1 +ATOM 193 O O . ASN A 1 27 ? 21.534 55.410 -48.886 1.00 19.66 ? ? ? ? ? ? 28 ASN A O 1 +ATOM 194 C CB . ASN A 1 27 ? 23.680 56.862 -49.657 1.00 20.31 ? ? ? ? ? ? 28 ASN A CB 1 +ATOM 195 C CG . ASN A 1 27 ? 24.155 58.217 -50.032 1.00 20.99 ? ? ? ? ? ? 28 ASN A CG 1 +ATOM 196 O OD1 . ASN A 1 27 ? 23.445 59.211 -49.917 1.00 27.80 ? ? ? ? ? ? 28 ASN A OD1 1 +ATOM 197 N ND2 . ASN A 1 27 ? 25.368 58.270 -50.570 1.00 24.27 ? ? ? ? ? ? 28 ASN A ND2 1 +ATOM 198 N N . HIS A 1 28 ? 21.795 55.744 -46.648 1.00 18.69 ? ? ? ? ? ? 29 HIS A N 1 +ATOM 199 C CA . HIS A 1 28 ? 20.457 55.153 -46.346 1.00 18.06 ? ? ? ? ? ? 29 HIS A CA 1 +ATOM 200 C C . HIS A 1 28 ? 19.444 56.308 -46.121 1.00 16.73 ? ? ? ? ? ? 29 HIS A C 1 +ATOM 201 O O . HIS A 1 28 ? 19.811 57.331 -45.565 1.00 20.04 ? ? ? ? ? ? 29 HIS A O 1 +ATOM 202 C CB . HIS A 1 28 ? 20.507 54.337 -45.095 1.00 17.41 ? ? ? ? ? ? 29 HIS A CB 1 +ATOM 203 C CG . HIS A 1 28 ? 21.021 52.959 -45.269 1.00 19.31 ? ? ? ? ? ? 29 HIS A CG 1 +ATOM 204 N ND1 . HIS A 1 28 ? 20.203 51.888 -45.553 1.00 16.65 ? ? ? ? ? ? 29 HIS A ND1 1 +ATOM 205 C CD2 . HIS A 1 28 ? 22.258 52.452 -45.058 1.00 21.43 ? ? ? ? ? ? 29 HIS A CD2 1 +ATOM 206 C CE1 . HIS A 1 28 ? 20.941 50.796 -45.604 1.00 25.33 ? ? ? ? ? ? 29 HIS A CE1 1 +ATOM 207 N NE2 . HIS A 1 28 ? 22.191 51.109 -45.304 1.00 22.12 ? ? ? ? ? ? 29 HIS A NE2 1 +ATOM 208 N N . ASN A 1 29 ? 18.211 56.170 -46.565 1.00 16.43 ? ? ? ? ? ? 30 ASN A N 1 +ATOM 209 C CA . ASN A 1 29 ? 17.159 57.197 -46.310 1.00 17.97 ? ? ? ? ? ? 30 ASN A CA 1 +ATOM 210 C C . ASN A 1 29 ? 17.031 57.559 -44.839 1.00 16.70 ? ? ? ? ? ? 30 ASN A C 1 +ATOM 211 O O . ASN A 1 29 ? 17.239 58.757 -44.450 1.00 17.12 ? ? ? ? ? ? 30 ASN A O 1 +ATOM 212 C CB . ASN A 1 29 ? 15.761 56.739 -46.736 1.00 17.02 ? ? ? ? ? ? 30 ASN A CB 1 +ATOM 213 C CG . ASN A 1 29 ? 15.515 56.891 -48.242 1.00 22.50 ? ? ? ? ? ? 30 ASN A CG 1 +ATOM 214 O OD1 . ASN A 1 29 ? 15.136 57.977 -48.709 1.00 18.29 ? ? ? ? ? ? 30 ASN A OD1 1 +ATOM 215 N ND2 . ASN A 1 29 ? 15.689 55.759 -49.011 1.00 22.63 ? ? ? ? ? ? 30 ASN A ND2 1 +ATOM 216 N N . ASN A 1 30 ? 16.761 56.515 -44.054 1.00 11.02 ? ? ? ? ? ? 31 ASN A N 1 +ATOM 217 C CA . ASN A 1 30 ? 16.530 56.652 -42.671 1.00 9.90 ? ? ? ? ? ? 31 ASN A CA 1 +ATOM 218 C C . ASN A 1 30 ? 17.818 56.798 -41.902 1.00 6.58 ? ? ? ? ? ? 31 ASN A C 1 +ATOM 219 O O . ASN A 1 30 ? 18.694 55.898 -41.955 1.00 4.85 ? ? ? ? ? ? 31 ASN A O 1 +ATOM 220 C CB . ASN A 1 30 ? 15.760 55.424 -42.145 1.00 6.98 ? ? ? ? ? ? 31 ASN A CB 1 +ATOM 221 C CG . ASN A 1 30 ? 14.467 55.180 -42.966 1.00 14.28 ? ? ? ? ? ? 31 ASN A CG 1 +ATOM 222 O OD1 . ASN A 1 30 ? 13.762 56.123 -43.321 1.00 7.84 ? ? ? ? ? ? 31 ASN A OD1 1 +ATOM 223 N ND2 . ASN A 1 30 ? 14.218 53.914 -43.341 1.00 16.55 ? ? ? ? ? ? 31 ASN A ND2 1 +ATOM 224 N N . MET A 1 31 ? 17.807 57.813 -41.093 1.00 5.23 ? ? ? ? ? ? 32 MET A N 1 +ATOM 225 C CA . MET A 1 31 ? 18.898 58.140 -40.201 1.00 7.27 ? ? ? ? ? ? 32 MET A CA 1 +ATOM 226 C C . MET A 1 31 ? 18.254 58.442 -38.836 1.00 8.07 ? ? ? ? ? ? 32 MET A C 1 +ATOM 227 O O . MET A 1 31 ? 17.211 58.997 -38.766 1.00 8.99 ? ? ? ? ? ? 32 MET A O 1 +ATOM 228 C CB . MET A 1 31 ? 19.672 59.387 -40.702 1.00 3.95 ? ? ? ? ? ? 32 MET A CB 1 +ATOM 229 C CG . MET A 1 31 ? 20.577 59.136 -41.919 1.00 5.49 ? ? ? ? ? ? 32 MET A CG 1 +ATOM 230 S SD . MET A 1 31 ? 21.698 60.644 -42.175 1.00 5.77 ? ? ? ? ? ? 32 MET A SD 1 +ATOM 231 C CE . MET A 1 31 ? 22.930 60.281 -40.924 1.00 2.69 ? ? ? ? ? ? 32 MET A CE 1 +ATOM 232 N N . TYR A 1 32 ? 18.939 58.049 -37.781 1.00 10.23 ? ? ? ? ? ? 33 TYR A N 1 +ATOM 233 C CA . TYR A 1 32 ? 18.485 58.134 -36.453 1.00 11.65 ? ? ? ? ? ? 33 TYR A CA 1 +ATOM 234 C C . TYR A 1 32 ? 19.529 58.685 -35.519 1.00 13.00 ? ? ? ? ? ? 33 TYR A C 1 +ATOM 235 O O . TYR A 1 32 ? 20.745 58.482 -35.738 1.00 14.80 ? ? ? ? ? ? 33 TYR A O 1 +ATOM 236 C CB . TYR A 1 32 ? 18.183 56.755 -35.952 1.00 8.27 ? ? ? ? ? ? 33 TYR A CB 1 +ATOM 237 C CG . TYR A 1 32 ? 17.172 55.995 -36.797 1.00 9.16 ? ? ? ? ? ? 33 TYR A CG 1 +ATOM 238 C CD1 . TYR A 1 32 ? 17.567 55.372 -37.947 1.00 9.60 ? ? ? ? ? ? 33 TYR A CD1 1 +ATOM 239 C CD2 . TYR A 1 32 ? 15.875 55.813 -36.394 1.00 8.35 ? ? ? ? ? ? 33 TYR A CD2 1 +ATOM 240 C CE1 . TYR A 1 32 ? 16.726 54.629 -38.655 1.00 8.48 ? ? ? ? ? ? 33 TYR A CE1 1 +ATOM 241 C CE2 . TYR A 1 32 ? 14.994 55.044 -37.161 1.00 4.06 ? ? ? ? ? ? 33 TYR A CE2 1 +ATOM 242 C CZ . TYR A 1 32 ? 15.412 54.492 -38.272 1.00 2.00 ? ? ? ? ? ? 33 TYR A CZ 1 +ATOM 243 O OH . TYR A 1 32 ? 14.651 53.753 -39.062 1.00 2.00 ? ? ? ? ? ? 33 TYR A OH 1 +ATOM 244 N N . TRP A 1 33 ? 19.017 59.313 -34.456 1.00 12.47 ? ? ? ? ? ? 34 TRP A N 1 +ATOM 245 C CA . TRP A 1 33 ? 19.789 59.833 -33.397 1.00 14.01 ? ? ? ? ? ? 34 TRP A CA 1 +ATOM 246 C C . TRP A 1 33 ? 19.380 59.348 -32.091 1.00 14.80 ? ? ? ? ? ? 34 TRP A C 1 +ATOM 247 O O . TRP A 1 33 ? 18.295 59.679 -31.673 1.00 13.65 ? ? ? ? ? ? 34 TRP A O 1 +ATOM 248 C CB . TRP A 1 33 ? 19.719 61.354 -33.312 1.00 14.33 ? ? ? ? ? ? 34 TRP A CB 1 +ATOM 249 C CG . TRP A 1 33 ? 21.039 62.043 -33.708 1.00 14.58 ? ? ? ? ? ? 34 TRP A CG 1 +ATOM 250 C CD1 . TRP A 1 33 ? 21.164 63.184 -34.489 1.00 21.03 ? ? ? ? ? ? 34 TRP A CD1 1 +ATOM 251 C CD2 . TRP A 1 33 ? 22.393 61.706 -33.337 1.00 21.37 ? ? ? ? ? ? 34 TRP A CD2 1 +ATOM 252 N NE1 . TRP A 1 33 ? 22.489 63.581 -34.609 1.00 18.93 ? ? ? ? ? ? 34 TRP A NE1 1 +ATOM 253 C CE2 . TRP A 1 33 ? 23.268 62.656 -33.967 1.00 22.46 ? ? ? ? ? ? 34 TRP A CE2 1 +ATOM 254 C CE3 . TRP A 1 33 ? 22.966 60.679 -32.611 1.00 22.42 ? ? ? ? ? ? 34 TRP A CE3 1 +ATOM 255 C CZ2 . TRP A 1 33 ? 24.640 62.626 -33.817 1.00 16.69 ? ? ? ? ? ? 34 TRP A CZ2 1 +ATOM 256 C CZ3 . TRP A 1 33 ? 24.360 60.669 -32.487 1.00 19.46 ? ? ? ? ? ? 34 TRP A CZ3 1 +ATOM 257 C CH2 . TRP A 1 33 ? 25.156 61.624 -33.089 1.00 16.75 ? ? ? ? ? ? 34 TRP A CH2 1 +ATOM 258 N N . TYR A 1 34 ? 20.318 58.700 -31.373 1.00 16.59 ? ? ? ? ? ? 35 TYR A N 1 +ATOM 259 C CA . TYR A 1 34 ? 20.025 58.048 -30.110 1.00 19.53 ? ? ? ? ? ? 35 TYR A CA 1 +ATOM 260 C C . TYR A 1 34 ? 20.770 58.434 -28.838 1.00 23.24 ? ? ? ? ? ? 35 TYR A C 1 +ATOM 261 O O . TYR A 1 34 ? 21.798 59.136 -28.807 1.00 23.03 ? ? ? ? ? ? 35 TYR A O 1 +ATOM 262 C CB . TYR A 1 34 ? 20.165 56.517 -30.238 1.00 19.62 ? ? ? ? ? ? 35 TYR A CB 1 +ATOM 263 C CG . TYR A 1 34 ? 19.116 55.815 -31.007 1.00 17.41 ? ? ? ? ? ? 35 TYR A CG 1 +ATOM 264 C CD1 . TYR A 1 34 ? 19.385 55.211 -32.233 1.00 24.24 ? ? ? ? ? ? 35 TYR A CD1 1 +ATOM 265 C CD2 . TYR A 1 34 ? 17.824 55.757 -30.540 1.00 26.35 ? ? ? ? ? ? 35 TYR A CD2 1 +ATOM 266 C CE1 . TYR A 1 34 ? 18.329 54.539 -32.996 1.00 23.20 ? ? ? ? ? ? 35 TYR A CE1 1 +ATOM 267 C CE2 . TYR A 1 34 ? 16.774 55.105 -31.289 1.00 23.93 ? ? ? ? ? ? 35 TYR A CE2 1 +ATOM 268 C CZ . TYR A 1 34 ? 17.047 54.502 -32.502 1.00 18.60 ? ? ? ? ? ? 35 TYR A CZ 1 +ATOM 269 O OH . TYR A 1 34 ? 16.022 53.857 -33.132 1.00 18.41 ? ? ? ? ? ? 35 TYR A OH 1 +ATOM 270 N N . ARG A 1 35 ? 20.215 57.924 -27.745 1.00 26.23 ? ? ? ? ? ? 36 ARG A N 1 +ATOM 271 C CA . ARG A 1 35 ? 20.751 58.211 -26.419 1.00 28.69 ? ? ? ? ? ? 36 ARG A CA 1 +ATOM 272 C C . ARG A 1 35 ? 20.212 57.170 -25.494 1.00 28.15 ? ? ? ? ? ? 36 ARG A C 1 +ATOM 273 O O . ARG A 1 35 ? 19.027 56.836 -25.571 1.00 28.01 ? ? ? ? ? ? 36 ARG A O 1 +ATOM 274 C CB . ARG A 1 35 ? 20.285 59.583 -25.939 1.00 27.85 ? ? ? ? ? ? 36 ARG A CB 1 +ATOM 275 C CG . ARG A 1 35 ? 20.493 59.755 -24.462 1.00 31.16 ? ? ? ? ? ? 36 ARG A CG 1 +ATOM 276 C CD . ARG A 1 35 ? 19.602 60.811 -23.864 1.00 33.89 ? ? ? ? ? ? 36 ARG A CD 1 +ATOM 277 N NE . ARG A 1 35 ? 20.211 61.355 -22.672 1.00 36.37 ? ? ? ? ? ? 36 ARG A NE 1 +ATOM 278 C CZ . ARG A 1 35 ? 19.768 62.446 -22.062 1.00 41.06 ? ? ? ? ? ? 36 ARG A CZ 1 +ATOM 279 N NH1 . ARG A 1 35 ? 18.687 63.103 -22.518 1.00 39.15 ? ? ? ? ? ? 36 ARG A NH1 1 +ATOM 280 N NH2 . ARG A 1 35 ? 20.414 62.881 -20.979 1.00 45.24 ? ? ? ? ? ? 36 ARG A NH2 1 +ATOM 281 N N . GLN A 1 36 ? 21.052 56.654 -24.618 1.00 27.73 ? ? ? ? ? ? 37 GLN A N 1 +ATOM 282 C CA . GLN A 1 36 ? 20.513 55.667 -23.666 1.00 29.93 ? ? ? ? ? ? 37 GLN A CA 1 +ATOM 283 C C . GLN A 1 36 ? 20.937 55.839 -22.220 1.00 32.10 ? ? ? ? ? ? 37 GLN A C 1 +ATOM 284 O O . GLN A 1 36 ? 22.045 56.329 -21.956 1.00 31.45 ? ? ? ? ? ? 37 GLN A O 1 +ATOM 285 C CB . GLN A 1 36 ? 20.940 54.259 -24.103 1.00 28.84 ? ? ? ? ? ? 37 GLN A CB 1 +ATOM 286 C CG . GLN A 1 36 ? 22.207 53.757 -23.477 1.00 28.69 ? ? ? ? ? ? 37 GLN A CG 1 +ATOM 287 C CD . GLN A 1 36 ? 23.398 54.608 -23.778 1.00 28.99 ? ? ? ? ? ? 37 GLN A CD 1 +ATOM 288 O OE1 . GLN A 1 36 ? 23.312 55.848 -23.782 1.00 31.15 ? ? ? ? ? ? 37 GLN A OE1 1 +ATOM 289 N NE2 . GLN A 1 36 ? 24.542 53.954 -23.997 1.00 31.03 ? ? ? ? ? ? 37 GLN A NE2 1 +ATOM 290 N N . ASP A 1 37 ? 20.091 55.359 -21.292 1.00 35.15 ? ? ? ? ? ? 38 ASP A N 1 +ATOM 291 C CA . ASP A 1 37 ? 20.347 55.510 -19.830 1.00 37.59 ? ? ? ? ? ? 38 ASP A CA 1 +ATOM 292 C C . ASP A 1 37 ? 21.750 54.926 -19.513 1.00 39.77 ? ? ? ? ? ? 38 ASP A C 1 +ATOM 293 O O . ASP A 1 37 ? 22.144 53.892 -20.107 1.00 39.61 ? ? ? ? ? ? 38 ASP A O 1 +ATOM 294 C CB . ASP A 1 37 ? 19.246 54.830 -18.980 1.00 37.64 ? ? ? ? ? ? 38 ASP A CB 1 +ATOM 295 C CG . ASP A 1 37 ? 17.786 55.219 -19.403 1.00 40.45 ? ? ? ? ? ? 38 ASP A CG 1 +ATOM 296 O OD1 . ASP A 1 37 ? 16.827 54.657 -18.785 1.00 43.63 ? ? ? ? ? ? 38 ASP A OD1 1 +ATOM 297 O OD2 . ASP A 1 37 ? 17.596 56.075 -20.341 1.00 42.66 ? ? ? ? ? ? 38 ASP A OD2 1 +ATOM 298 N N . THR A 1 38 ? 22.522 55.610 -18.641 1.00 40.55 ? ? ? ? ? ? 39 THR A N 1 +ATOM 299 C CA . THR A 1 38 ? 23.847 55.118 -18.192 1.00 40.95 ? ? ? ? ? ? 39 THR A CA 1 +ATOM 300 C C . THR A 1 38 ? 23.898 53.578 -18.042 1.00 40.92 ? ? ? ? ? ? 39 THR A C 1 +ATOM 301 O O . THR A 1 38 ? 23.483 53.036 -17.009 1.00 41.40 ? ? ? ? ? ? 39 THR A O 1 +ATOM 302 C CB . THR A 1 38 ? 24.208 55.719 -16.803 1.00 41.28 ? ? ? ? ? ? 39 THR A CB 1 +ATOM 303 O OG1 . THR A 1 38 ? 23.294 55.208 -15.795 1.00 40.20 ? ? ? ? ? ? 39 THR A OG1 1 +ATOM 304 C CG2 . THR A 1 38 ? 24.172 57.241 -16.865 1.00 38.52 ? ? ? ? ? ? 39 THR A CG2 1 +ATOM 305 N N . GLY A 1 39 ? 24.365 52.867 -19.061 1.00 40.84 ? ? ? ? ? ? 40 GLY A N 1 +ATOM 306 C CA . GLY A 1 39 ? 24.301 51.382 -19.003 1.00 39.24 ? ? ? ? ? ? 40 GLY A CA 1 +ATOM 307 C C . GLY A 1 39 ? 22.895 50.808 -18.952 1.00 39.07 ? ? ? ? ? ? 40 GLY A C 1 +ATOM 308 O O . GLY A 1 39 ? 22.571 49.886 -18.168 1.00 38.71 ? ? ? ? ? ? 40 GLY A O 1 +ATOM 309 N N . HIS A 1 40 ? 22.035 51.322 -19.806 1.00 38.93 ? ? ? ? ? ? 41 HIS A N 1 +ATOM 310 C CA . HIS A 1 40 ? 20.732 50.721 -19.935 1.00 39.45 ? ? ? ? ? ? 41 HIS A CA 1 +ATOM 311 C C . HIS A 1 40 ? 20.433 50.476 -21.375 1.00 38.06 ? ? ? ? ? ? 41 HIS A C 1 +ATOM 312 O O . HIS A 1 40 ? 21.288 49.913 -22.066 1.00 39.00 ? ? ? ? ? ? 41 HIS A O 1 +ATOM 313 C CB . HIS A 1 40 ? 19.656 51.558 -19.295 1.00 40.24 ? ? ? ? ? ? 41 HIS A CB 1 +ATOM 314 C CG . HIS A 1 40 ? 19.886 51.795 -17.843 1.00 44.06 ? ? ? ? ? ? 41 HIS A CG 1 +ATOM 315 N ND1 . HIS A 1 40 ? 20.900 52.611 -17.378 1.00 44.73 ? ? ? ? ? ? 41 HIS A ND1 1 +ATOM 316 C CD2 . HIS A 1 40 ? 19.210 51.352 -16.751 1.00 44.64 ? ? ? ? ? ? 41 HIS A CD2 1 +ATOM 317 C CE1 . HIS A 1 40 ? 20.838 52.657 -16.056 1.00 48.20 ? ? ? ? ? ? 41 HIS A CE1 1 +ATOM 318 N NE2 . HIS A 1 40 ? 19.828 51.897 -15.653 1.00 46.58 ? ? ? ? ? ? 41 HIS A NE2 1 +ATOM 319 N N . GLY A 1 41 ? 19.234 50.901 -21.798 1.00 36.92 ? ? ? ? ? ? 42 GLY A N 1 +ATOM 320 C CA . GLY A 1 41 ? 18.756 50.882 -23.205 1.00 33.98 ? ? ? ? ? ? 42 GLY A CA 1 +ATOM 321 C C . GLY A 1 41 ? 18.650 52.260 -23.892 1.00 32.32 ? ? ? ? ? ? 42 GLY A C 1 +ATOM 322 O O . GLY A 1 41 ? 18.530 53.325 -23.203 1.00 30.64 ? ? ? ? ? ? 42 GLY A O 1 +ATOM 323 N N . LEU A 1 42 ? 18.686 52.201 -25.244 1.00 30.24 ? ? ? ? ? ? 43 LEU A N 1 +ATOM 324 C CA . LEU A 1 42 ? 18.813 53.349 -26.156 1.00 28.39 ? ? ? ? ? ? 43 LEU A CA 1 +ATOM 325 C C . LEU A 1 42 ? 17.429 53.821 -26.436 1.00 26.43 ? ? ? ? ? ? 43 LEU A C 1 +ATOM 326 O O . LEU A 1 42 ? 16.610 53.017 -26.821 1.00 27.01 ? ? ? ? ? ? 43 LEU A O 1 +ATOM 327 C CB . LEU A 1 42 ? 19.447 52.940 -27.507 1.00 26.17 ? ? ? ? ? ? 43 LEU A CB 1 +ATOM 328 C CG . LEU A 1 42 ? 20.808 52.296 -27.686 1.00 27.83 ? ? ? ? ? ? 43 LEU A CG 1 +ATOM 329 C CD1 . LEU A 1 42 ? 20.850 51.996 -29.120 1.00 20.60 ? ? ? ? ? ? 43 LEU A CD1 1 +ATOM 330 C CD2 . LEU A 1 42 ? 22.063 53.200 -27.360 1.00 26.64 ? ? ? ? ? ? 43 LEU A CD2 1 +ATOM 331 N N . ARG A 1 43 ? 17.190 55.112 -26.282 1.00 25.05 ? ? ? ? ? ? 44 ARG A N 1 +ATOM 332 C CA . ARG A 1 43 ? 15.838 55.669 -26.456 1.00 21.42 ? ? ? ? ? ? 44 ARG A CA 1 +ATOM 333 C C . ARG A 1 43 ? 15.875 56.773 -27.502 1.00 18.53 ? ? ? ? ? ? 44 ARG A C 1 +ATOM 334 O O . ARG A 1 43 ? 16.653 57.707 -27.355 1.00 15.20 ? ? ? ? ? ? 44 ARG A O 1 +ATOM 335 C CB . ARG A 1 43 ? 15.350 56.296 -25.153 1.00 21.90 ? ? ? ? ? ? 44 ARG A CB 1 +ATOM 336 C CG . ARG A 1 43 ? 14.698 55.388 -24.124 1.00 25.18 ? ? ? ? ? ? 44 ARG A CG 1 +ATOM 337 C CD . ARG A 1 43 ? 14.147 56.223 -22.980 1.00 25.46 ? ? ? ? ? ? 44 ARG A CD 1 +ATOM 338 N NE . ARG A 1 43 ? 12.690 56.439 -23.148 1.00 32.69 ? ? ? ? ? ? 44 ARG A NE 1 +ATOM 339 C CZ . ARG A 1 43 ? 11.874 57.006 -22.248 1.00 31.77 ? ? ? ? ? ? 44 ARG A CZ 1 +ATOM 340 N NH1 . ARG A 1 43 ? 12.363 57.448 -21.079 1.00 32.00 ? ? ? ? ? ? 44 ARG A NH1 1 +ATOM 341 N NH2 . ARG A 1 43 ? 10.555 57.108 -22.503 1.00 30.75 ? ? ? ? ? ? 44 ARG A NH2 1 +ATOM 342 N N . LEU A 1 44 ? 14.957 56.707 -28.469 1.00 16.07 ? ? ? ? ? ? 45 LEU A N 1 +ATOM 343 C CA . LEU A 1 44 ? 14.820 57.706 -29.550 1.00 16.26 ? ? ? ? ? ? 45 LEU A CA 1 +ATOM 344 C C . LEU A 1 44 ? 14.482 59.159 -29.299 1.00 17.44 ? ? ? ? ? ? 45 LEU A C 1 +ATOM 345 O O . LEU A 1 44 ? 13.280 59.517 -29.108 1.00 17.07 ? ? ? ? ? ? 45 LEU A O 1 +ATOM 346 C CB . LEU A 1 44 ? 13.762 57.206 -30.568 1.00 16.13 ? ? ? ? ? ? 45 LEU A CB 1 +ATOM 347 C CG . LEU A 1 44 ? 13.630 57.726 -32.009 1.00 13.95 ? ? ? ? ? ? 45 LEU A CG 1 +ATOM 348 C CD1 . LEU A 1 44 ? 14.927 58.143 -32.676 1.00 9.54 ? ? ? ? ? ? 45 LEU A CD1 1 +ATOM 349 C CD2 . LEU A 1 44 ? 12.942 56.649 -32.893 1.00 15.48 ? ? ? ? ? ? 45 LEU A CD2 1 +ATOM 350 N N . ILE A 1 45 ? 15.475 60.026 -29.511 1.00 17.03 ? ? ? ? ? ? 46 ILE A N 1 +ATOM 351 C CA . ILE A 1 45 ? 15.239 61.497 -29.465 1.00 17.15 ? ? ? ? ? ? 46 ILE A CA 1 +ATOM 352 C C . ILE A 1 45 ? 14.645 62.029 -30.738 1.00 17.84 ? ? ? ? ? ? 46 ILE A C 1 +ATOM 353 O O . ILE A 1 45 ? 13.578 62.589 -30.728 1.00 16.66 ? ? ? ? ? ? 46 ILE A O 1 +ATOM 354 C CB . ILE A 1 45 ? 16.535 62.247 -29.258 1.00 17.70 ? ? ? ? ? ? 46 ILE A CB 1 +ATOM 355 C CG1 . ILE A 1 45 ? 17.534 61.249 -28.731 1.00 17.56 ? ? ? ? ? ? 46 ILE A CG1 1 +ATOM 356 C CG2 . ILE A 1 45 ? 16.338 63.315 -28.213 1.00 15.51 ? ? ? ? ? ? 46 ILE A CG2 1 +ATOM 357 C CD1 . ILE A 1 45 ? 18.843 61.663 -29.077 1.00 31.46 ? ? ? ? ? ? 46 ILE A CD1 1 +ATOM 358 N N . HIS A 1 46 ? 15.366 61.844 -31.845 1.00 18.47 ? ? ? ? ? ? 47 HIS A N 1 +ATOM 359 C CA . HIS A 1 46 ? 14.915 62.350 -33.169 1.00 19.88 ? ? ? ? ? ? 47 HIS A CA 1 +ATOM 360 C C . HIS A 1 46 ? 15.342 61.473 -34.313 1.00 19.68 ? ? ? ? ? ? 47 HIS A C 1 +ATOM 361 O O . HIS A 1 46 ? 16.442 60.924 -34.283 1.00 20.02 ? ? ? ? ? ? 47 HIS A O 1 +ATOM 362 C CB . HIS A 1 46 ? 15.493 63.749 -33.415 1.00 18.60 ? ? ? ? ? ? 47 HIS A CB 1 +ATOM 363 C CG . HIS A 1 46 ? 14.717 64.794 -32.719 1.00 20.12 ? ? ? ? ? ? 47 HIS A CG 1 +ATOM 364 N ND1 . HIS A 1 46 ? 13.370 64.973 -32.962 1.00 19.16 ? ? ? ? ? ? 47 HIS A ND1 1 +ATOM 365 C CD2 . HIS A 1 46 ? 15.052 65.676 -31.756 1.00 18.63 ? ? ? ? ? ? 47 HIS A CD2 1 +ATOM 366 C CE1 . HIS A 1 46 ? 12.922 65.972 -32.223 1.00 21.23 ? ? ? ? ? ? 47 HIS A CE1 1 +ATOM 367 N NE2 . HIS A 1 46 ? 13.925 66.433 -31.500 1.00 23.41 ? ? ? ? ? ? 47 HIS A NE2 1 +ATOM 368 N N . TYR A 1 47 ? 14.499 61.385 -35.333 1.00 21.16 ? ? ? ? ? ? 48 TYR A N 1 +ATOM 369 C CA . TYR A 1 47 ? 14.814 60.597 -36.549 1.00 20.65 ? ? ? ? ? ? 48 TYR A CA 1 +ATOM 370 C C . TYR A 1 47 ? 14.527 61.357 -37.816 1.00 21.75 ? ? ? ? ? ? 48 TYR A C 1 +ATOM 371 O O . TYR A 1 47 ? 14.028 62.495 -37.743 1.00 23.47 ? ? ? ? ? ? 48 TYR A O 1 +ATOM 372 C CB . TYR A 1 47 ? 14.078 59.310 -36.601 1.00 19.65 ? ? ? ? ? ? 48 TYR A CB 1 +ATOM 373 C CG . TYR A 1 47 ? 12.582 59.339 -36.698 1.00 15.57 ? ? ? ? ? ? 48 TYR A CG 1 +ATOM 374 C CD1 . TYR A 1 47 ? 11.852 59.965 -35.756 1.00 12.80 ? ? ? ? ? ? 48 TYR A CD1 1 +ATOM 375 C CD2 . TYR A 1 47 ? 11.909 58.546 -37.644 1.00 13.82 ? ? ? ? ? ? 48 TYR A CD2 1 +ATOM 376 C CE1 . TYR A 1 47 ? 10.495 59.958 -35.784 1.00 20.40 ? ? ? ? ? ? 48 TYR A CE1 1 +ATOM 377 C CE2 . TYR A 1 47 ? 10.548 58.489 -37.674 1.00 20.23 ? ? ? ? ? ? 48 TYR A CE2 1 +ATOM 378 C CZ . TYR A 1 47 ? 9.848 59.245 -36.721 1.00 21.09 ? ? ? ? ? ? 48 TYR A CZ 1 +ATOM 379 O OH . TYR A 1 47 ? 8.507 59.262 -36.650 1.00 26.85 ? ? ? ? ? ? 48 TYR A OH 1 +ATOM 380 N N . SER A 1 48 ? 14.874 60.783 -38.965 1.00 21.01 ? ? ? ? ? ? 49 SER A N 1 +ATOM 381 C CA . SER A 1 48 ? 14.604 61.422 -40.248 1.00 21.90 ? ? ? ? ? ? 49 SER A CA 1 +ATOM 382 C C . SER A 1 48 ? 14.467 60.424 -41.392 1.00 23.43 ? ? ? ? ? ? 49 SER A C 1 +ATOM 383 O O . SER A 1 48 ? 15.316 59.524 -41.525 1.00 25.88 ? ? ? ? ? ? 49 SER A O 1 +ATOM 384 C CB . SER A 1 48 ? 15.683 62.458 -40.535 1.00 20.33 ? ? ? ? ? ? 49 SER A CB 1 +ATOM 385 O OG . SER A 1 48 ? 15.677 62.884 -41.871 1.00 20.71 ? ? ? ? ? ? 49 SER A OG 1 +ATOM 386 N N . TYR A 1 49 ? 13.399 60.596 -42.210 1.00 25.27 ? ? ? ? ? ? 50 TYR A N 1 +ATOM 387 C CA . TYR A 1 49 ? 13.154 59.850 -43.486 1.00 24.55 ? ? ? ? ? ? 50 TYR A CA 1 +ATOM 388 C C . TYR A 1 49 ? 13.955 60.321 -44.693 1.00 23.16 ? ? ? ? ? ? 50 TYR A C 1 +ATOM 389 O O . TYR A 1 49 ? 14.199 59.547 -45.605 1.00 21.41 ? ? ? ? ? ? 50 TYR A O 1 +ATOM 390 C CB . TYR A 1 49 ? 11.662 59.878 -43.843 1.00 25.93 ? ? ? ? ? ? 50 TYR A CB 1 +ATOM 391 C CG . TYR A 1 49 ? 10.801 59.254 -42.771 1.00 27.76 ? ? ? ? ? ? 50 TYR A CG 1 +ATOM 392 C CD1 . TYR A 1 49 ? 11.001 57.919 -42.349 1.00 23.84 ? ? ? ? ? ? 50 TYR A CD1 1 +ATOM 393 C CD2 . TYR A 1 49 ? 9.786 60.020 -42.177 1.00 26.69 ? ? ? ? ? ? 50 TYR A CD2 1 +ATOM 394 C CE1 . TYR A 1 49 ? 10.201 57.382 -41.364 1.00 29.67 ? ? ? ? ? ? 50 TYR A CE1 1 +ATOM 395 C CE2 . TYR A 1 49 ? 9.017 59.535 -41.212 1.00 26.58 ? ? ? ? ? ? 50 TYR A CE2 1 +ATOM 396 C CZ . TYR A 1 49 ? 9.186 58.226 -40.810 1.00 31.34 ? ? ? ? ? ? 50 TYR A CZ 1 +ATOM 397 O OH . TYR A 1 49 ? 8.312 57.826 -39.836 1.00 30.53 ? ? ? ? ? ? 50 TYR A OH 1 +ATOM 398 N N . GLY A 1 50 ? 14.382 61.599 -44.667 1.00 24.09 ? ? ? ? ? ? 51 GLY A N 1 +ATOM 399 C CA . GLY A 1 50 ? 15.044 62.217 -45.809 1.00 22.40 ? ? ? ? ? ? 51 GLY A CA 1 +ATOM 400 C C . GLY A 1 50 ? 15.515 63.611 -45.560 1.00 23.82 ? ? ? ? ? ? 51 GLY A C 1 +ATOM 401 O O . GLY A 1 50 ? 14.961 64.313 -44.716 1.00 26.06 ? ? ? ? ? ? 51 GLY A O 1 +ATOM 402 N N . ALA A 1 51 ? 16.553 64.051 -46.281 1.00 23.19 ? ? ? ? ? ? 52 ALA A N 1 +ATOM 403 C CA . ALA A 1 51 ? 17.007 65.436 -46.141 1.00 23.91 ? ? ? ? ? ? 52 ALA A CA 1 +ATOM 404 C C . ALA A 1 51 ? 15.881 66.444 -46.162 1.00 24.25 ? ? ? ? ? ? 52 ALA A C 1 +ATOM 405 O O . ALA A 1 51 ? 14.943 66.314 -46.916 1.00 25.89 ? ? ? ? ? ? 52 ALA A O 1 +ATOM 406 C CB . ALA A 1 51 ? 18.151 65.807 -47.227 1.00 22.66 ? ? ? ? ? ? 52 ALA A CB 1 +ATOM 407 N N . GLY A 1 52 ? 16.015 67.459 -45.311 1.00 24.18 ? ? ? ? ? ? 53 GLY A N 1 +ATOM 408 C CA . GLY A 1 52 ? 15.035 68.450 -45.106 1.00 22.02 ? ? ? ? ? ? 53 GLY A CA 1 +ATOM 409 C C . GLY A 1 52 ? 13.803 67.916 -44.403 1.00 22.81 ? ? ? ? ? ? 53 GLY A C 1 +ATOM 410 O O . GLY A 1 52 ? 12.703 68.347 -44.689 1.00 21.34 ? ? ? ? ? ? 53 GLY A O 1 +ATOM 411 N N . SER A 1 53 ? 13.971 66.935 -43.509 1.00 22.17 ? ? ? ? ? ? 54 SER A N 1 +ATOM 412 C CA . SER A 1 53 ? 12.877 66.527 -42.671 1.00 21.55 ? ? ? ? ? ? 54 SER A CA 1 +ATOM 413 C C . SER A 1 53 ? 13.201 65.595 -41.507 1.00 21.71 ? ? ? ? ? ? 54 SER A C 1 +ATOM 414 O O . SER A 1 53 ? 13.686 64.487 -41.696 1.00 20.84 ? ? ? ? ? ? 54 SER A O 1 +ATOM 415 C CB . SER A 1 53 ? 11.802 65.882 -43.505 1.00 20.87 ? ? ? ? ? ? 54 SER A CB 1 +ATOM 416 O OG . SER A 1 53 ? 10.948 65.235 -42.602 1.00 23.65 ? ? ? ? ? ? 54 SER A OG 1 +ATOM 417 N N . THR A 1 54 ? 12.833 66.054 -40.303 1.00 22.12 ? ? ? ? ? ? 55 THR A N 1 +ATOM 418 C CA . THR A 1 54 ? 12.933 65.303 -39.070 1.00 21.61 ? ? ? ? ? ? 55 THR A CA 1 +ATOM 419 C C . THR A 1 54 ? 11.540 65.066 -38.392 1.00 21.37 ? ? ? ? ? ? 55 THR A C 1 +ATOM 420 O O . THR A 1 54 ? 10.504 65.776 -38.677 1.00 18.29 ? ? ? ? ? ? 55 THR A O 1 +ATOM 421 C CB . THR A 1 54 ? 13.918 65.965 -38.099 1.00 21.00 ? ? ? ? ? ? 55 THR A CB 1 +ATOM 422 O OG1 . THR A 1 54 ? 13.268 67.027 -37.418 1.00 22.30 ? ? ? ? ? ? 55 THR A OG1 1 +ATOM 423 C CG2 . THR A 1 54 ? 15.184 66.550 -38.840 1.00 24.47 ? ? ? ? ? ? 55 THR A CG2 1 +ATOM 424 N N . GLU A 1 55 ? 11.513 64.052 -37.523 1.00 21.59 ? ? ? ? ? ? 56 GLU A N 1 +ATOM 425 C CA . GLU A 1 55 ? 10.357 63.828 -36.597 1.00 23.73 ? ? ? ? ? ? 56 GLU A CA 1 +ATOM 426 C C . GLU A 1 55 ? 10.811 63.516 -35.181 1.00 23.29 ? ? ? ? ? ? 56 GLU A C 1 +ATOM 427 O O . GLU A 1 55 ? 11.898 62.891 -34.967 1.00 24.24 ? ? ? ? ? ? 56 GLU A O 1 +ATOM 428 C CB . GLU A 1 55 ? 9.366 62.757 -37.097 1.00 22.89 ? ? ? ? ? ? 56 GLU A CB 1 +ATOM 429 C CG . GLU A 1 55 ? 8.972 62.899 -38.593 1.00 23.30 ? ? ? ? ? ? 56 GLU A CG 1 +ATOM 430 C CD . GLU A 1 55 ? 7.966 63.975 -38.767 1.00 24.59 ? ? ? ? ? ? 56 GLU A CD 1 +ATOM 431 O OE1 . GLU A 1 55 ? 6.975 63.962 -38.004 1.00 24.30 ? ? ? ? ? ? 56 GLU A OE1 1 +ATOM 432 O OE2 . GLU A 1 55 ? 8.173 64.864 -39.630 1.00 22.90 ? ? ? ? ? ? 56 GLU A OE2 1 +ATOM 433 N N . LYS A 1 56 ? 9.977 63.983 -34.260 1.00 21.97 ? ? ? ? ? ? 57 LYS A N 1 +ATOM 434 C CA . LYS A 1 56 ? 10.125 63.815 -32.851 1.00 21.74 ? ? ? ? ? ? 57 LYS A CA 1 +ATOM 435 C C . LYS A 1 56 ? 10.046 62.357 -32.520 1.00 23.50 ? ? ? ? ? ? 57 LYS A C 1 +ATOM 436 O O . LYS A 1 56 ? 9.113 61.660 -33.019 1.00 24.08 ? ? ? ? ? ? 57 LYS A O 1 +ATOM 437 C CB . LYS A 1 56 ? 9.004 64.498 -32.131 1.00 21.29 ? ? ? ? ? ? 57 LYS A CB 1 +ATOM 438 C CG . LYS A 1 56 ? 9.092 66.030 -32.143 1.00 22.47 ? ? ? ? ? ? 57 LYS A CG 1 +ATOM 439 C CD . LYS A 1 56 ? 8.106 66.668 -31.228 1.00 17.06 ? ? ? ? ? ? 57 LYS A CD 1 +ATOM 440 C CE . LYS A 1 56 ? 6.736 66.528 -31.850 1.00 19.31 ? ? ? ? ? ? 57 LYS A CE 1 +ATOM 441 N NZ . LYS A 1 56 ? 5.969 67.741 -31.538 1.00 13.09 ? ? ? ? ? ? 57 LYS A NZ 1 +ATOM 442 N N . GLY A 1 57 ? 11.013 61.945 -31.675 1.00 22.52 ? ? ? ? ? ? 58 GLY A N 1 +ATOM 443 C CA . GLY A 1 57 ? 11.141 60.601 -31.144 1.00 23.14 ? ? ? ? ? ? 58 GLY A CA 1 +ATOM 444 C C . GLY A 1 57 ? 10.491 60.439 -29.804 1.00 23.00 ? ? ? ? ? ? 58 GLY A C 1 +ATOM 445 O O . GLY A 1 57 ? 9.500 61.107 -29.477 1.00 25.96 ? ? ? ? ? ? 58 GLY A O 1 +ATOM 446 N N . ASP A 1 58 ? 11.057 59.544 -29.011 1.00 22.81 ? ? ? ? ? ? 59 ASP A N 1 +ATOM 447 C CA . ASP A 1 58 ? 10.479 59.219 -27.734 1.00 21.67 ? ? ? ? ? ? 59 ASP A CA 1 +ATOM 448 C C . ASP A 1 58 ? 10.615 60.410 -26.766 1.00 20.59 ? ? ? ? ? ? 59 ASP A C 1 +ATOM 449 O O . ASP A 1 58 ? 9.570 60.910 -26.239 1.00 16.51 ? ? ? ? ? ? 59 ASP A O 1 +ATOM 450 C CB . ASP A 1 58 ? 11.204 58.085 -27.102 1.00 21.61 ? ? ? ? ? ? 59 ASP A CB 1 +ATOM 451 C CG . ASP A 1 58 ? 10.902 56.820 -27.730 1.00 24.79 ? ? ? ? ? ? 59 ASP A CG 1 +ATOM 452 O OD1 . ASP A 1 58 ? 9.737 56.567 -28.095 1.00 31.31 ? ? ? ? ? ? 59 ASP A OD1 1 +ATOM 453 O OD2 . ASP A 1 58 ? 11.864 56.042 -27.866 1.00 35.15 ? ? ? ? ? ? 59 ASP A OD2 1 +ATOM 454 N N . ILE A 1 59 ? 11.906 60.748 -26.535 1.00 14.01 ? ? ? ? ? ? 60 ILE A N 1 +ATOM 455 C CA . ILE A 1 59 ? 12.349 61.815 -25.704 1.00 12.85 ? ? ? ? ? ? 60 ILE A CA 1 +ATOM 456 C C . ILE A 1 59 ? 12.806 63.151 -26.431 1.00 13.38 ? ? ? ? ? ? 60 ILE A C 1 +ATOM 457 O O . ILE A 1 59 ? 13.811 63.676 -26.085 1.00 7.88 ? ? ? ? ? ? 60 ILE A O 1 +ATOM 458 C CB . ILE A 1 59 ? 13.442 61.322 -24.741 1.00 11.10 ? ? ? ? ? ? 60 ILE A CB 1 +ATOM 459 C CG1 . ILE A 1 59 ? 14.791 61.088 -25.491 1.00 7.48 ? ? ? ? ? ? 60 ILE A CG1 1 +ATOM 460 C CG2 . ILE A 1 59 ? 12.981 60.093 -24.170 1.00 7.33 ? ? ? ? ? ? 60 ILE A CG2 1 +ATOM 461 C CD1 . ILE A 1 59 ? 15.782 60.438 -24.619 1.00 6.63 ? ? ? ? ? ? 60 ILE A CD1 1 +ATOM 462 N N . PRO A 1 60 ? 11.927 63.770 -27.291 1.00 15.12 ? ? ? ? ? ? 61 PRO A N 1 +ATOM 463 C CA . PRO A 1 60 ? 12.273 64.920 -28.126 1.00 15.69 ? ? ? ? ? ? 61 PRO A CA 1 +ATOM 464 C C . PRO A 1 60 ? 12.844 66.019 -27.261 1.00 18.53 ? ? ? ? ? ? 61 PRO A C 1 +ATOM 465 O O . PRO A 1 60 ? 14.033 66.465 -27.424 1.00 17.03 ? ? ? ? ? ? 61 PRO A O 1 +ATOM 466 C CB . PRO A 1 60 ? 10.909 65.320 -28.776 1.00 18.22 ? ? ? ? ? ? 61 PRO A CB 1 +ATOM 467 C CG . PRO A 1 60 ? 9.837 64.631 -28.044 1.00 14.90 ? ? ? ? ? ? 61 PRO A CG 1 +ATOM 468 C CD . PRO A 1 60 ? 10.511 63.389 -27.425 1.00 15.95 ? ? ? ? ? ? 61 PRO A CD 1 +ATOM 469 N N . ASP A 1 61 ? 12.055 66.359 -26.241 1.00 19.16 ? ? ? ? ? ? 62 ASP A N 1 +ATOM 470 C CA . ASP A 1 61 ? 12.335 67.506 -25.360 1.00 22.26 ? ? ? ? ? ? 62 ASP A CA 1 +ATOM 471 C C . ASP A 1 61 ? 13.779 67.849 -25.121 1.00 22.45 ? ? ? ? ? ? 62 ASP A C 1 +ATOM 472 O O . ASP A 1 61 ? 14.600 66.976 -24.835 1.00 21.75 ? ? ? ? ? ? 62 ASP A O 1 +ATOM 473 C CB . ASP A 1 61 ? 11.652 67.288 -24.035 1.00 22.99 ? ? ? ? ? ? 62 ASP A CB 1 +ATOM 474 C CG . ASP A 1 61 ? 10.145 67.026 -24.200 1.00 26.95 ? ? ? ? ? ? 62 ASP A CG 1 +ATOM 475 O OD1 . ASP A 1 61 ? 9.379 68.031 -24.343 1.00 27.55 ? ? ? ? ? ? 62 ASP A OD1 1 +ATOM 476 O OD2 . ASP A 1 61 ? 9.751 65.812 -24.217 1.00 23.92 ? ? ? ? ? ? 62 ASP A OD2 1 +ATOM 477 N N . GLY A 1 62 ? 14.084 69.127 -25.257 1.00 23.31 ? ? ? ? ? ? 63 GLY A N 1 +ATOM 478 C CA . GLY A 1 62 ? 15.418 69.672 -24.964 1.00 23.00 ? ? ? ? ? ? 63 GLY A CA 1 +ATOM 479 C C . GLY A 1 62 ? 16.459 69.321 -26.028 1.00 25.36 ? ? ? ? ? ? 63 GLY A C 1 +ATOM 480 O O . GLY A 1 62 ? 17.703 69.460 -25.831 1.00 24.68 ? ? ? ? ? ? 63 GLY A O 1 +ATOM 481 N N . TYR A 1 63 ? 15.959 68.720 -27.420 1.00 19.63 ? ? ? ? ? ? 65 TYR A N 1 +ATOM 482 C CA . TYR A 1 63 ? 16.878 68.607 -28.527 1.00 20.06 ? ? ? ? ? ? 65 TYR A CA 1 +ATOM 483 C C . TYR A 1 63 ? 16.368 69.227 -29.784 1.00 20.64 ? ? ? ? ? ? 65 TYR A C 1 +ATOM 484 O O . TYR A 1 63 ? 15.126 69.419 -29.965 1.00 23.12 ? ? ? ? ? ? 65 TYR A O 1 +ATOM 485 C CB . TYR A 1 63 ? 17.234 67.148 -28.747 1.00 19.26 ? ? ? ? ? ? 65 TYR A CB 1 +ATOM 486 C CG . TYR A 1 63 ? 18.014 66.628 -27.603 1.00 18.44 ? ? ? ? ? ? 65 TYR A CG 1 +ATOM 487 C CD1 . TYR A 1 63 ? 19.403 66.906 -27.457 1.00 16.23 ? ? ? ? ? ? 65 TYR A CD1 1 +ATOM 488 C CD2 . TYR A 1 63 ? 17.393 65.948 -26.599 1.00 14.82 ? ? ? ? ? ? 65 TYR A CD2 1 +ATOM 489 C CE1 . TYR A 1 63 ? 20.115 66.405 -26.338 1.00 17.23 ? ? ? ? ? ? 65 TYR A CE1 1 +ATOM 490 C CE2 . TYR A 1 63 ? 18.076 65.465 -25.489 1.00 17.56 ? ? ? ? ? ? 65 TYR A CE2 1 +ATOM 491 C CZ . TYR A 1 63 ? 19.409 65.684 -25.339 1.00 20.74 ? ? ? ? ? ? 65 TYR A CZ 1 +ATOM 492 O OH . TYR A 1 63 ? 20.037 65.156 -24.211 1.00 24.31 ? ? ? ? ? ? 65 TYR A OH 1 +ATOM 493 N N . LYS A 1 64 ? 17.332 69.545 -30.665 1.00 20.59 ? ? ? ? ? ? 66 LYS A N 1 +ATOM 494 C CA . LYS A 1 64 ? 17.100 70.052 -32.030 1.00 18.57 ? ? ? ? ? ? 66 LYS A CA 1 +ATOM 495 C C . LYS A 1 64 ? 17.852 69.194 -32.963 1.00 17.77 ? ? ? ? ? ? 66 LYS A C 1 +ATOM 496 O O . LYS A 1 64 ? 18.948 68.800 -32.639 1.00 20.25 ? ? ? ? ? ? 66 LYS A O 1 +ATOM 497 C CB . LYS A 1 64 ? 17.584 71.478 -32.191 1.00 18.01 ? ? ? ? ? ? 66 LYS A CB 1 +ATOM 498 C CG . LYS A 1 64 ? 16.390 72.410 -32.349 1.00 14.95 ? ? ? ? ? ? 66 LYS A CG 1 +ATOM 499 C CD . LYS A 1 64 ? 15.674 72.462 -31.017 1.00 14.01 ? ? ? ? ? ? 66 LYS A CD 1 +ATOM 500 C CE . LYS A 1 64 ? 14.751 73.705 -30.789 1.00 21.17 ? ? ? ? ? ? 66 LYS A CE 1 +ATOM 501 N NZ . LYS A 1 64 ? 15.542 75.062 -30.712 1.00 20.26 ? ? ? ? ? ? 66 LYS A NZ 1 +ATOM 502 N N . ALA A 1 65 ? 17.283 68.861 -34.109 1.00 16.92 ? ? ? ? ? ? 67 ALA A N 1 +ATOM 503 C CA . ALA A 1 65 ? 18.016 68.067 -35.075 1.00 16.23 ? ? ? ? ? ? 67 ALA A CA 1 +ATOM 504 C C . ALA A 1 65 ? 18.008 68.801 -36.409 1.00 15.26 ? ? ? ? ? ? 67 ALA A C 1 +ATOM 505 O O . ALA A 1 65 ? 17.425 69.935 -36.527 1.00 15.93 ? ? ? ? ? ? 67 ALA A O 1 +ATOM 506 C CB . ALA A 1 65 ? 17.514 66.589 -35.160 1.00 13.96 ? ? ? ? ? ? 67 ALA A CB 1 +ATOM 507 N N . SER A 1 66 ? 18.698 68.217 -37.398 1.00 12.50 ? ? ? ? ? ? 68 SER A N 1 +ATOM 508 C CA . SER A 1 66 ? 18.651 68.734 -38.754 1.00 10.06 ? ? ? ? ? ? 68 SER A CA 1 +ATOM 509 C C . SER A 1 66 ? 19.205 67.806 -39.812 1.00 9.01 ? ? ? ? ? ? 68 SER A C 1 +ATOM 510 O O . SER A 1 66 ? 20.371 67.363 -39.695 1.00 9.10 ? ? ? ? ? ? 68 SER A O 1 +ATOM 511 C CB . SER A 1 66 ? 19.462 70.011 -38.820 1.00 8.25 ? ? ? ? ? ? 68 SER A CB 1 +ATOM 512 O OG . SER A 1 66 ? 19.426 70.358 -40.171 1.00 9.36 ? ? ? ? ? ? 68 SER A OG 1 +ATOM 513 N N . ARG A 1 67 ? 18.460 67.575 -40.888 1.00 7.32 ? ? ? ? ? ? 69 ARG A N 1 +ATOM 514 C CA . ARG A 1 67 ? 18.987 66.675 -42.042 1.00 6.51 ? ? ? ? ? ? 69 ARG A CA 1 +ATOM 515 C C . ARG A 1 67 ? 19.050 67.470 -43.266 1.00 6.32 ? ? ? ? ? ? 69 ARG A C 1 +ATOM 516 O O . ARG A 1 67 ? 18.025 67.776 -43.877 1.00 7.29 ? ? ? ? ? ? 69 ARG A O 1 +ATOM 517 C CB . ARG A 1 67 ? 18.025 65.512 -42.346 1.00 7.56 ? ? ? ? ? ? 69 ARG A CB 1 +ATOM 518 C CG . ARG A 1 67 ? 18.425 64.404 -43.244 1.00 2.00 ? ? ? ? ? ? 69 ARG A CG 1 +ATOM 519 C CD . ARG A 1 67 ? 19.062 63.260 -42.459 1.00 7.87 ? ? ? ? ? ? 69 ARG A CD 1 +ATOM 520 N NE . ARG A 1 67 ? 19.565 62.159 -43.299 1.00 2.00 ? ? ? ? ? ? 69 ARG A NE 1 +ATOM 521 C CZ . ARG A 1 67 ? 18.724 61.367 -43.970 1.00 9.88 ? ? ? ? ? ? 69 ARG A CZ 1 +ATOM 522 N NH1 . ARG A 1 67 ? 19.189 60.339 -44.719 1.00 2.65 ? ? ? ? ? ? 69 ARG A NH1 1 +ATOM 523 N NH2 . ARG A 1 67 ? 17.380 61.594 -43.841 1.00 6.65 ? ? ? ? ? ? 69 ARG A NH2 1 +ATOM 524 N N . PRO A 1 68 ? 20.233 67.879 -43.615 1.00 8.98 ? ? ? ? ? ? 70 PRO A N 1 +ATOM 525 C CA . PRO A 1 68 ? 20.571 68.724 -44.742 1.00 8.76 ? ? ? ? ? ? 70 PRO A CA 1 +ATOM 526 C C . PRO A 1 68 ? 20.981 68.046 -45.986 1.00 8.00 ? ? ? ? ? ? 70 PRO A C 1 +ATOM 527 O O . PRO A 1 68 ? 21.057 68.718 -47.017 1.00 8.50 ? ? ? ? ? ? 70 PRO A O 1 +ATOM 528 C CB . PRO A 1 68 ? 21.709 69.611 -44.185 1.00 10.30 ? ? ? ? ? ? 70 PRO A CB 1 +ATOM 529 C CG . PRO A 1 68 ? 22.478 68.558 -43.262 1.00 10.69 ? ? ? ? ? ? 70 PRO A CG 1 +ATOM 530 C CD . PRO A 1 68 ? 21.396 67.681 -42.695 1.00 11.50 ? ? ? ? ? ? 70 PRO A CD 1 +ATOM 531 N N . SER A 1 69 ? 21.092 66.704 -45.949 1.00 10.22 ? ? ? ? ? ? 71 SER A N 1 +ATOM 532 C CA . SER A 1 69 ? 21.519 65.934 -47.038 1.00 7.07 ? ? ? ? ? ? 71 SER A CA 1 +ATOM 533 C C . SER A 1 69 ? 21.439 64.413 -46.663 1.00 10.49 ? ? ? ? ? ? 71 SER A C 1 +ATOM 534 O O . SER A 1 69 ? 22.057 64.013 -45.654 1.00 12.31 ? ? ? ? ? ? 71 SER A O 1 +ATOM 535 C CB . SER A 1 69 ? 22.961 66.344 -47.335 1.00 9.69 ? ? ? ? ? ? 71 SER A CB 1 +ATOM 536 O OG . SER A 1 69 ? 23.860 66.173 -46.280 1.00 6.34 ? ? ? ? ? ? 71 SER A OG 1 +ATOM 537 N N . GLN A 1 70 ? 20.687 63.610 -47.418 1.00 7.39 ? ? ? ? ? ? 72 GLN A N 1 +ATOM 538 C CA . GLN A 1 70 ? 20.667 62.122 -47.333 1.00 10.10 ? ? ? ? ? ? 72 GLN A CA 1 +ATOM 539 C C . GLN A 1 70 ? 21.697 61.453 -46.511 1.00 10.83 ? ? ? ? ? ? 72 GLN A C 1 +ATOM 540 O O . GLN A 1 70 ? 21.357 60.718 -45.696 1.00 15.05 ? ? ? ? ? ? 72 GLN A O 1 +ATOM 541 C CB . GLN A 1 70 ? 20.553 61.480 -48.729 1.00 8.55 ? ? ? ? ? ? 72 GLN A CB 1 +ATOM 542 C CG . GLN A 1 70 ? 19.132 60.903 -48.997 1.00 6.16 ? ? ? ? ? ? 72 GLN A CG 1 +ATOM 543 C CD . GLN A 1 70 ? 18.945 59.442 -48.739 1.00 4.96 ? ? ? ? ? ? 72 GLN A CD 1 +ATOM 544 O OE1 . GLN A 1 70 ? 19.928 58.648 -48.743 1.00 7.54 ? ? ? ? ? ? 72 GLN A OE1 1 +ATOM 545 N NE2 . GLN A 1 70 ? 17.665 59.032 -48.424 1.00 4.14 ? ? ? ? ? ? 72 GLN A NE2 1 +ATOM 546 N N . GLU A 1 71 ? 22.967 61.840 -46.616 1.00 18.10 ? ? ? ? ? ? 73 GLU A N 1 +ATOM 547 C CA . GLU A 1 71 ? 24.014 61.227 -45.813 1.00 20.45 ? ? ? ? ? ? 73 GLU A CA 1 +ATOM 548 C C . GLU A 1 71 ? 24.460 62.009 -44.574 1.00 21.25 ? ? ? ? ? ? 73 GLU A C 1 +ATOM 549 O O . GLU A 1 71 ? 25.455 61.657 -43.906 1.00 22.74 ? ? ? ? ? ? 73 GLU A O 1 +ATOM 550 C CB . GLU A 1 71 ? 25.204 60.777 -46.715 1.00 21.37 ? ? ? ? ? ? 73 GLU A CB 1 +ATOM 551 C CG . GLU A 1 71 ? 26.107 61.919 -47.214 1.00 25.91 ? ? ? ? ? ? 73 GLU A CG 1 +ATOM 552 C CD . GLU A 1 71 ? 25.471 62.696 -48.296 1.00 30.33 ? ? ? ? ? ? 73 GLU A CD 1 +ATOM 553 O OE1 . GLU A 1 71 ? 25.819 63.890 -48.434 1.00 36.07 ? ? ? ? ? ? 73 GLU A OE1 1 +ATOM 554 O OE2 . GLU A 1 71 ? 24.575 62.130 -48.985 1.00 37.75 ? ? ? ? ? ? 73 GLU A OE2 1 +ATOM 555 N N . GLN A 1 72 ? 23.753 63.069 -44.218 1.00 21.10 ? ? ? ? ? ? 74 GLN A N 1 +ATOM 556 C CA . GLN A 1 72 ? 24.223 63.914 -43.050 1.00 18.96 ? ? ? ? ? ? 74 GLN A CA 1 +ATOM 557 C C . GLN A 1 72 ? 23.063 64.248 -42.126 1.00 19.32 ? ? ? ? ? ? 74 GLN A C 1 +ATOM 558 O O . GLN A 1 72 ? 21.965 64.539 -42.642 1.00 20.50 ? ? ? ? ? ? 74 GLN A O 1 +ATOM 559 C CB . GLN A 1 72 ? 24.840 65.155 -43.538 1.00 16.28 ? ? ? ? ? ? 74 GLN A CB 1 +ATOM 560 C CG . GLN A 1 72 ? 25.188 66.134 -42.337 1.00 20.77 ? ? ? ? ? ? 74 GLN A CG 1 +ATOM 561 C CD . GLN A 1 72 ? 26.198 65.514 -41.271 1.00 18.29 ? ? ? ? ? ? 74 GLN A CD 1 +ATOM 562 O OE1 . GLN A 1 72 ? 26.127 65.828 -40.078 1.00 18.61 ? ? ? ? ? ? 74 GLN A OE1 1 +ATOM 563 N NE2 . GLN A 1 72 ? 27.109 64.603 -41.728 1.00 22.03 ? ? ? ? ? ? 74 GLN A NE2 1 +ATOM 564 N N . PHE A 1 73 ? 23.271 64.195 -40.802 1.00 20.12 ? ? ? ? ? ? 75 PHE A N 1 +ATOM 565 C CA . PHE A 1 73 ? 22.225 64.478 -39.692 1.00 20.28 ? ? ? ? ? ? 75 PHE A CA 1 +ATOM 566 C C . PHE A 1 73 ? 23.044 65.020 -38.500 1.00 20.22 ? ? ? ? ? ? 75 PHE A C 1 +ATOM 567 O O . PHE A 1 73 ? 24.233 64.606 -38.304 1.00 21.49 ? ? ? ? ? ? 75 PHE A O 1 +ATOM 568 C CB . PHE A 1 73 ? 21.526 63.178 -39.228 1.00 19.63 ? ? ? ? ? ? 75 PHE A CB 1 +ATOM 569 C CG . PHE A 1 73 ? 20.143 63.339 -38.633 1.00 19.51 ? ? ? ? ? ? 75 PHE A CG 1 +ATOM 570 C CD1 . PHE A 1 73 ? 19.429 64.541 -38.725 1.00 17.91 ? ? ? ? ? ? 75 PHE A CD1 1 +ATOM 571 C CD2 . PHE A 1 73 ? 19.501 62.247 -38.086 1.00 15.80 ? ? ? ? ? ? 75 PHE A CD2 1 +ATOM 572 C CE1 . PHE A 1 73 ? 18.126 64.640 -38.263 1.00 18.24 ? ? ? ? ? ? 75 PHE A CE1 1 +ATOM 573 C CE2 . PHE A 1 73 ? 18.170 62.395 -37.596 1.00 18.85 ? ? ? ? ? ? 75 PHE A CE2 1 +ATOM 574 C CZ . PHE A 1 73 ? 17.509 63.600 -37.706 1.00 13.17 ? ? ? ? ? ? 75 PHE A CZ 1 +ATOM 575 N N . SER A 1 74 ? 22.438 65.895 -37.724 1.00 18.33 ? ? ? ? ? ? 76 SER A N 1 +ATOM 576 C CA . SER A 1 74 ? 23.094 66.642 -36.635 1.00 19.06 ? ? ? ? ? ? 76 SER A CA 1 +ATOM 577 C C . SER A 1 74 ? 22.195 66.909 -35.418 1.00 19.81 ? ? ? ? ? ? 76 SER A C 1 +ATOM 578 O O . SER A 1 74 ? 20.976 67.121 -35.561 1.00 21.88 ? ? ? ? ? ? 76 SER A O 1 +ATOM 579 C CB . SER A 1 74 ? 23.724 67.957 -37.150 1.00 17.55 ? ? ? ? ? ? 76 SER A CB 1 +ATOM 580 O OG . SER A 1 74 ? 24.248 67.727 -38.459 1.00 15.12 ? ? ? ? ? ? 76 SER A OG 1 +ATOM 581 N N . LEU A 1 75 ? 22.764 66.836 -34.218 1.00 19.96 ? ? ? ? ? ? 77 LEU A N 1 +ATOM 582 C CA . LEU A 1 75 ? 21.937 66.978 -32.984 1.00 21.04 ? ? ? ? ? ? 77 LEU A CA 1 +ATOM 583 C C . LEU A 1 75 ? 22.306 68.335 -32.408 1.00 22.72 ? ? ? ? ? ? 77 LEU A C 1 +ATOM 584 O O . LEU A 1 75 ? 23.515 68.564 -32.114 1.00 23.84 ? ? ? ? ? ? 77 LEU A O 1 +ATOM 585 C CB . LEU A 1 75 ? 22.267 65.859 -31.972 1.00 19.71 ? ? ? ? ? ? 77 LEU A CB 1 +ATOM 586 C CG . LEU A 1 75 ? 21.254 65.468 -30.936 1.00 16.37 ? ? ? ? ? ? 77 LEU A CG 1 +ATOM 587 C CD1 . LEU A 1 75 ? 20.058 65.094 -31.704 1.00 23.34 ? ? ? ? ? ? 77 LEU A CD1 1 +ATOM 588 C CD2 . LEU A 1 75 ? 21.653 64.259 -30.036 1.00 19.34 ? ? ? ? ? ? 77 LEU A CD2 1 +ATOM 589 N N . ILE A 1 76 ? 21.331 69.241 -32.370 1.00 24.76 ? ? ? ? ? ? 78 ILE A N 1 +ATOM 590 C CA . ILE A 1 76 ? 21.572 70.568 -31.829 1.00 28.07 ? ? ? ? ? ? 78 ILE A CA 1 +ATOM 591 C C . ILE A 1 76 ? 21.116 70.641 -30.376 1.00 29.24 ? ? ? ? ? ? 78 ILE A C 1 +ATOM 592 O O . ILE A 1 76 ? 20.137 70.001 -29.992 1.00 29.48 ? ? ? ? ? ? 78 ILE A O 1 +ATOM 593 C CB . ILE A 1 76 ? 21.083 71.747 -32.771 1.00 28.37 ? ? ? ? ? ? 78 ILE A CB 1 +ATOM 594 C CG1 . ILE A 1 76 ? 21.845 71.695 -34.109 1.00 30.48 ? ? ? ? ? ? 78 ILE A CG1 1 +ATOM 595 C CG2 . ILE A 1 76 ? 21.437 73.125 -32.176 1.00 25.48 ? ? ? ? ? ? 78 ILE A CG2 1 +ATOM 596 C CD1 . ILE A 1 76 ? 21.085 72.241 -35.308 1.00 32.11 ? ? ? ? ? ? 78 ILE A CD1 1 +ATOM 597 N N . LEU A 1 77 ? 21.894 71.361 -29.572 1.00 31.09 ? ? ? ? ? ? 79 LEU A N 1 +ATOM 598 C CA . LEU A 1 77 ? 21.646 71.560 -28.153 1.00 33.06 ? ? ? ? ? ? 79 LEU A CA 1 +ATOM 599 C C . LEU A 1 77 ? 21.943 72.998 -27.807 1.00 33.59 ? ? ? ? ? ? 79 LEU A C 1 +ATOM 600 O O . LEU A 1 77 ? 23.115 73.408 -27.776 1.00 34.79 ? ? ? ? ? ? 79 LEU A O 1 +ATOM 601 C CB . LEU A 1 77 ? 22.576 70.648 -27.361 1.00 33.63 ? ? ? ? ? ? 79 LEU A CB 1 +ATOM 602 C CG . LEU A 1 77 ? 22.018 69.218 -27.316 1.00 33.58 ? ? ? ? ? ? 79 LEU A CG 1 +ATOM 603 C CD1 . LEU A 1 77 ? 22.503 68.427 -28.455 1.00 35.82 ? ? ? ? ? ? 79 LEU A CD1 1 +ATOM 604 C CD2 . LEU A 1 77 ? 22.473 68.540 -26.077 1.00 32.36 ? ? ? ? ? ? 79 LEU A CD2 1 +ATOM 605 N N . GLU A 1 78 ? 20.890 73.777 -27.589 1.00 34.47 ? ? ? ? ? ? 80 GLU A N 1 +ATOM 606 C CA . GLU A 1 78 ? 21.055 75.212 -27.578 1.00 34.81 ? ? ? ? ? ? 80 GLU A CA 1 +ATOM 607 C C . GLU A 1 78 ? 21.702 75.589 -26.248 1.00 35.80 ? ? ? ? ? ? 80 GLU A C 1 +ATOM 608 O O . GLU A 1 78 ? 22.928 75.889 -26.179 1.00 37.02 ? ? ? ? ? ? 80 GLU A O 1 +ATOM 609 C CB . GLU A 1 78 ? 19.721 75.882 -27.786 1.00 34.59 ? ? ? ? ? ? 80 GLU A CB 1 +ATOM 610 C CG . GLU A 1 78 ? 19.770 77.292 -28.411 1.00 34.90 ? ? ? ? ? ? 80 GLU A CG 1 +ATOM 611 C CD . GLU A 1 78 ? 19.674 77.291 -29.941 1.00 35.81 ? ? ? ? ? ? 80 GLU A CD 1 +ATOM 612 O OE1 . GLU A 1 78 ? 18.613 76.862 -30.493 1.00 33.77 ? ? ? ? ? ? 80 GLU A OE1 1 +ATOM 613 O OE2 . GLU A 1 78 ? 20.666 77.723 -30.575 1.00 33.25 ? ? ? ? ? ? 80 GLU A OE2 1 +ATOM 614 N N . SER A 1 79 ? 20.928 75.517 -25.170 1.00 34.67 ? ? ? ? ? ? 81 SER A N 1 +ATOM 615 C CA . SER A 1 79 ? 21.519 75.649 -23.834 1.00 33.28 ? ? ? ? ? ? 81 SER A CA 1 +ATOM 616 C C . SER A 1 79 ? 21.590 74.271 -23.172 1.00 32.90 ? ? ? ? ? ? 81 SER A C 1 +ATOM 617 O O . SER A 1 79 ? 20.570 73.728 -22.759 1.00 32.83 ? ? ? ? ? ? 81 SER A O 1 +ATOM 618 C CB . SER A 1 79 ? 20.715 76.626 -22.949 1.00 34.47 ? ? ? ? ? ? 81 SER A CB 1 +ATOM 619 O OG . SER A 1 79 ? 20.274 77.805 -23.635 1.00 33.38 ? ? ? ? ? ? 81 SER A OG 1 +ATOM 620 N N . ALA A 1 80 ? 22.800 73.708 -23.122 1.00 32.67 ? ? ? ? ? ? 82 ALA A N 1 +ATOM 621 C CA . ALA A 1 80 ? 23.068 72.434 -22.458 1.00 32.37 ? ? ? ? ? ? 82 ALA A CA 1 +ATOM 622 C C . ALA A 1 80 ? 22.717 72.504 -21.007 1.00 32.22 ? ? ? ? ? ? 82 ALA A C 1 +ATOM 623 O O . ALA A 1 80 ? 22.595 73.598 -20.430 1.00 34.49 ? ? ? ? ? ? 82 ALA A O 1 +ATOM 624 C CB . ALA A 1 80 ? 24.509 72.063 -22.586 1.00 31.35 ? ? ? ? ? ? 82 ALA A CB 1 +ATOM 625 N N . THR A 1 81 ? 22.610 71.333 -20.405 1.00 31.68 ? ? ? ? ? ? 83 THR A N 1 +ATOM 626 C CA . THR A 1 81 ? 22.424 71.174 -18.960 1.00 31.76 ? ? ? ? ? ? 83 THR A CA 1 +ATOM 627 C C . THR A 1 81 ? 22.860 69.746 -18.549 1.00 31.96 ? ? ? ? ? ? 83 THR A C 1 +ATOM 628 O O . THR A 1 81 ? 22.633 68.790 -19.318 1.00 32.23 ? ? ? ? ? ? 83 THR A O 1 +ATOM 629 C CB . THR A 1 81 ? 20.925 71.301 -18.557 1.00 30.60 ? ? ? ? ? ? 83 THR A CB 1 +ATOM 630 O OG1 . THR A 1 81 ? 20.235 70.118 -18.976 1.00 28.00 ? ? ? ? ? ? 83 THR A OG1 1 +ATOM 631 C CG2 . THR A 1 81 ? 20.285 72.495 -19.217 1.00 33.27 ? ? ? ? ? ? 83 THR A CG2 1 +ATOM 632 N N . PRO A 1 82 ? 23.476 69.604 -17.357 1.00 31.47 ? ? ? ? ? ? 84 PRO A N 1 +ATOM 633 C CA . PRO A 1 82 ? 24.094 68.370 -16.921 1.00 30.69 ? ? ? ? ? ? 84 PRO A CA 1 +ATOM 634 C C . PRO A 1 82 ? 23.235 67.208 -17.192 1.00 30.90 ? ? ? ? ? ? 84 PRO A C 1 +ATOM 635 O O . PRO A 1 82 ? 23.740 66.259 -17.733 1.00 32.14 ? ? ? ? ? ? 84 PRO A O 1 +ATOM 636 C CB . PRO A 1 82 ? 24.305 68.597 -15.458 1.00 31.44 ? ? ? ? ? ? 84 PRO A CB 1 +ATOM 637 C CG . PRO A 1 82 ? 24.748 70.155 -15.443 1.00 30.69 ? ? ? ? ? ? 84 PRO A CG 1 +ATOM 638 C CD . PRO A 1 82 ? 23.703 70.712 -16.399 1.00 32.64 ? ? ? ? ? ? 84 PRO A CD 1 +ATOM 639 N N . SER A 1 83 ? 21.940 67.289 -16.909 1.00 30.74 ? ? ? ? ? ? 85 SER A N 1 +ATOM 640 C CA . SER A 1 83 ? 20.986 66.254 -17.312 1.00 30.68 ? ? ? ? ? ? 85 SER A CA 1 +ATOM 641 C C . SER A 1 83 ? 21.299 65.585 -18.671 1.00 29.82 ? ? ? ? ? ? 85 SER A C 1 +ATOM 642 O O . SER A 1 83 ? 21.387 64.336 -18.758 1.00 29.59 ? ? ? ? ? ? 85 SER A O 1 +ATOM 643 C CB . SER A 1 83 ? 19.586 66.850 -17.402 1.00 31.56 ? ? ? ? ? ? 85 SER A CB 1 +ATOM 644 O OG . SER A 1 83 ? 19.367 67.736 -16.333 1.00 34.84 ? ? ? ? ? ? 85 SER A OG 1 +ATOM 645 N N . GLN A 1 84 ? 21.439 66.414 -19.717 1.00 27.94 ? ? ? ? ? ? 86 GLN A N 1 +ATOM 646 C CA . GLN A 1 84 ? 21.732 65.966 -21.084 1.00 26.08 ? ? ? ? ? ? 86 GLN A CA 1 +ATOM 647 C C . GLN A 1 84 ? 23.091 65.288 -21.160 1.00 26.67 ? ? ? ? ? ? 86 GLN A C 1 +ATOM 648 O O . GLN A 1 84 ? 23.608 64.988 -22.240 1.00 28.23 ? ? ? ? ? ? 86 GLN A O 1 +ATOM 649 C CB . GLN A 1 84 ? 21.691 67.140 -22.047 1.00 25.17 ? ? ? ? ? ? 86 GLN A CB 1 +ATOM 650 C CG . GLN A 1 84 ? 20.319 67.829 -22.172 1.00 20.93 ? ? ? ? ? ? 86 GLN A CG 1 +ATOM 651 C CD . GLN A 1 84 ? 20.368 69.002 -23.076 1.00 21.62 ? ? ? ? ? ? 86 GLN A CD 1 +ATOM 652 O OE1 . GLN A 1 84 ? 21.401 69.744 -23.136 1.00 23.80 ? ? ? ? ? ? 86 GLN A OE1 1 +ATOM 653 N NE2 . GLN A 1 84 ? 19.287 69.208 -23.820 1.00 23.26 ? ? ? ? ? ? 86 GLN A NE2 1 +ATOM 654 N N . THR A 1 85 ? 23.683 64.999 -20.023 1.00 26.64 ? ? ? ? ? ? 87 THR A N 1 +ATOM 655 C CA . THR A 1 85 ? 25.012 64.384 -20.074 1.00 25.84 ? ? ? ? ? ? 87 THR A CA 1 +ATOM 656 C C . THR A 1 85 ? 24.914 62.912 -20.298 1.00 24.76 ? ? ? ? ? ? 87 THR A C 1 +ATOM 657 O O . THR A 1 85 ? 24.318 62.224 -19.474 1.00 24.67 ? ? ? ? ? ? 87 THR A O 1 +ATOM 658 C CB . THR A 1 85 ? 25.758 64.614 -18.804 1.00 25.33 ? ? ? ? ? ? 87 THR A CB 1 +ATOM 659 O OG1 . THR A 1 85 ? 26.164 65.997 -18.742 1.00 28.64 ? ? ? ? ? ? 87 THR A OG1 1 +ATOM 660 C CG2 . THR A 1 85 ? 26.982 63.731 -18.783 1.00 27.86 ? ? ? ? ? ? 87 THR A CG2 1 +ATOM 661 N N . SER A 1 86 ? 25.501 62.395 -21.391 1.00 24.36 ? ? ? ? ? ? 88 SER A N 1 +ATOM 662 C CA . SER A 1 86 ? 25.407 60.952 -21.684 1.00 21.73 ? ? ? ? ? ? 88 SER A CA 1 +ATOM 663 C C . SER A 1 86 ? 26.274 60.418 -22.863 1.00 22.18 ? ? ? ? ? ? 88 SER A C 1 +ATOM 664 O O . SER A 1 86 ? 27.319 61.007 -23.207 1.00 19.63 ? ? ? ? ? ? 88 SER A O 1 +ATOM 665 C CB . SER A 1 86 ? 23.940 60.567 -21.884 1.00 20.91 ? ? ? ? ? ? 88 SER A CB 1 +ATOM 666 O OG . SER A 1 86 ? 23.838 59.253 -22.405 1.00 24.54 ? ? ? ? ? ? 88 SER A OG 1 +ATOM 667 N N . VAL A 1 87 ? 25.808 59.310 -23.478 1.00 21.23 ? ? ? ? ? ? 89 VAL A N 1 +ATOM 668 C CA . VAL A 1 87 ? 26.430 58.712 -24.647 1.00 20.48 ? ? ? ? ? ? 89 VAL A CA 1 +ATOM 669 C C . VAL A 1 87 ? 25.371 58.628 -25.771 1.00 20.61 ? ? ? ? ? ? 89 VAL A C 1 +ATOM 670 O O . VAL A 1 87 ? 24.345 57.912 -25.598 1.00 19.43 ? ? ? ? ? ? 89 VAL A O 1 +ATOM 671 C CB . VAL A 1 87 ? 26.952 57.283 -24.320 1.00 19.60 ? ? ? ? ? ? 89 VAL A CB 1 +ATOM 672 C CG1 . VAL A 1 87 ? 27.430 56.704 -25.530 1.00 22.57 ? ? ? ? ? ? 89 VAL A CG1 1 +ATOM 673 C CG2 . VAL A 1 87 ? 28.099 57.282 -23.399 1.00 17.69 ? ? ? ? ? ? 89 VAL A CG2 1 +ATOM 674 N N . TYR A 1 88 ? 25.614 59.411 -26.856 1.00 20.59 ? ? ? ? ? ? 90 TYR A N 1 +ATOM 675 C CA . TYR A 1 88 ? 24.821 59.476 -28.078 1.00 19.75 ? ? ? ? ? ? 90 TYR A CA 1 +ATOM 676 C C . TYR A 1 88 ? 25.227 58.495 -29.234 1.00 19.70 ? ? ? ? ? ? 90 TYR A C 1 +ATOM 677 O O . TYR A 1 88 ? 26.435 58.282 -29.492 1.00 20.90 ? ? ? ? ? ? 90 TYR A O 1 +ATOM 678 C CB . TYR A 1 88 ? 24.762 60.934 -28.553 1.00 21.37 ? ? ? ? ? ? 90 TYR A CB 1 +ATOM 679 C CG . TYR A 1 88 ? 24.112 61.839 -27.490 1.00 20.56 ? ? ? ? ? ? 90 TYR A CG 1 +ATOM 680 C CD1 . TYR A 1 88 ? 24.860 62.303 -26.407 1.00 19.91 ? ? ? ? ? ? 90 TYR A CD1 1 +ATOM 681 C CD2 . TYR A 1 88 ? 22.802 62.251 -27.588 1.00 16.94 ? ? ? ? ? ? 90 TYR A CD2 1 +ATOM 682 C CE1 . TYR A 1 88 ? 24.305 63.093 -25.447 1.00 17.31 ? ? ? ? ? ? 90 TYR A CE1 1 +ATOM 683 C CE2 . TYR A 1 88 ? 22.245 63.063 -26.606 1.00 12.46 ? ? ? ? ? ? 90 TYR A CE2 1 +ATOM 684 C CZ . TYR A 1 88 ? 22.998 63.423 -25.533 1.00 17.07 ? ? ? ? ? ? 90 TYR A CZ 1 +ATOM 685 O OH . TYR A 1 88 ? 22.497 64.165 -24.526 1.00 18.29 ? ? ? ? ? ? 90 TYR A OH 1 +ATOM 686 N N . PHE A 1 89 ? 24.268 57.943 -29.983 1.00 18.99 ? ? ? ? ? ? 91 PHE A N 1 +ATOM 687 C CA . PHE A 1 89 ? 24.676 56.971 -31.084 1.00 18.42 ? ? ? ? ? ? 91 PHE A CA 1 +ATOM 688 C C . PHE A 1 89 ? 23.810 57.255 -32.288 1.00 17.15 ? ? ? ? ? ? 91 PHE A C 1 +ATOM 689 O O . PHE A 1 89 ? 22.624 57.554 -32.137 1.00 16.37 ? ? ? ? ? ? 91 PHE A O 1 +ATOM 690 C CB . PHE A 1 89 ? 24.418 55.526 -30.739 1.00 16.98 ? ? ? ? ? ? 91 PHE A CB 1 +ATOM 691 C CG . PHE A 1 89 ? 25.403 54.914 -29.845 1.00 16.49 ? ? ? ? ? ? 91 PHE A CG 1 +ATOM 692 C CD1 . PHE A 1 89 ? 26.490 54.188 -30.362 1.00 19.19 ? ? ? ? ? ? 91 PHE A CD1 1 +ATOM 693 C CD2 . PHE A 1 89 ? 25.190 54.910 -28.510 1.00 17.43 ? ? ? ? ? ? 91 PHE A CD2 1 +ATOM 694 C CE1 . PHE A 1 89 ? 27.372 53.597 -29.593 1.00 15.02 ? ? ? ? ? ? 91 PHE A CE1 1 +ATOM 695 C CE2 . PHE A 1 89 ? 26.066 54.366 -27.712 1.00 15.69 ? ? ? ? ? ? 91 PHE A CE2 1 +ATOM 696 C CZ . PHE A 1 89 ? 27.241 53.687 -28.268 1.00 17.74 ? ? ? ? ? ? 91 PHE A CZ 1 +ATOM 697 N N . CYS A 1 90 ? 24.399 57.129 -33.464 1.00 16.41 ? ? ? ? ? ? 92 CYS A N 1 +ATOM 698 C CA . CYS A 1 90 ? 23.771 57.517 -34.705 1.00 16.96 ? ? ? ? ? ? 92 CYS A CA 1 +ATOM 699 C C . CYS A 1 90 ? 23.599 56.269 -35.504 1.00 15.72 ? ? ? ? ? ? 92 CYS A C 1 +ATOM 700 O O . CYS A 1 90 ? 24.488 55.435 -35.526 1.00 16.29 ? ? ? ? ? ? 92 CYS A O 1 +ATOM 701 C CB . CYS A 1 90 ? 24.678 58.472 -35.489 1.00 18.61 ? ? ? ? ? ? 92 CYS A CB 1 +ATOM 702 S SG . CYS A 1 90 ? 23.944 59.212 -37.011 1.00 23.63 ? ? ? ? ? ? 92 CYS A SG 1 +ATOM 703 N N . ALA A 1 91 ? 22.458 56.140 -36.165 1.00 13.99 ? ? ? ? ? ? 93 ALA A N 1 +ATOM 704 C CA . ALA A 1 91 ? 22.243 55.027 -37.068 1.00 11.57 ? ? ? ? ? ? 93 ALA A CA 1 +ATOM 705 C C . ALA A 1 91 ? 21.548 55.415 -38.349 1.00 12.39 ? ? ? ? ? ? 93 ALA A C 1 +ATOM 706 O O . ALA A 1 91 ? 20.745 56.401 -38.424 1.00 11.49 ? ? ? ? ? ? 93 ALA A O 1 +ATOM 707 C CB . ALA A 1 91 ? 21.489 53.930 -36.413 1.00 10.15 ? ? ? ? ? ? 93 ALA A CB 1 +ATOM 708 N N . SER A 1 92 ? 21.759 54.539 -39.329 1.00 12.18 ? ? ? ? ? ? 94 SER A N 1 +ATOM 709 C CA . SER A 1 92 ? 21.044 54.576 -40.607 1.00 9.60 ? ? ? ? ? ? 94 SER A CA 1 +ATOM 710 C C . SER A 1 92 ? 20.648 53.183 -40.926 1.00 9.12 ? ? ? ? ? ? 94 SER A C 1 +ATOM 711 O O . SER A 1 92 ? 21.406 52.166 -40.720 1.00 6.58 ? ? ? ? ? ? 94 SER A O 1 +ATOM 712 C CB . SER A 1 92 ? 22.023 55.019 -41.649 1.00 7.65 ? ? ? ? ? ? 94 SER A CB 1 +ATOM 713 O OG . SER A 1 92 ? 23.207 54.268 -41.355 1.00 12.05 ? ? ? ? ? ? 94 SER A OG 1 +ATOM 714 N N . GLY A 1 93 ? 19.505 53.169 -41.543 1.00 11.63 ? ? ? ? ? ? 95 GLY A N 1 +ATOM 715 C CA . GLY A 1 93 ? 18.600 52.030 -41.608 1.00 12.49 ? ? ? ? ? ? 95 GLY A CA 1 +ATOM 716 C C . GLY A 1 93 ? 17.878 52.015 -42.984 1.00 14.87 ? ? ? ? ? ? 95 GLY A C 1 +ATOM 717 O O . GLY A 1 93 ? 17.472 53.076 -43.480 1.00 14.59 ? ? ? ? ? ? 95 GLY A O 1 +ATOM 718 N N . GLY A 1 94 ? 17.720 50.808 -43.601 1.00 15.93 ? ? ? ? ? ? 96 GLY A N 1 +ATOM 719 C CA . GLY A 1 94 ? 17.256 50.745 -45.014 1.00 16.18 ? ? ? ? ? ? 96 GLY A CA 1 +ATOM 720 C C . GLY A 1 94 ? 17.464 49.438 -45.734 1.00 17.00 ? ? ? ? ? ? 96 GLY A C 1 +ATOM 721 O O . GLY A 1 94 ? 18.383 48.692 -45.438 1.00 17.51 ? ? ? ? ? ? 96 GLY A O 1 +ATOM 722 N N . GLY A 1 95 ? 16.588 49.132 -46.678 1.00 18.28 ? ? ? ? ? ? 97 GLY A N 1 +ATOM 723 C CA . GLY A 1 95 ? 16.631 47.827 -47.309 1.00 17.77 ? ? ? ? ? ? 97 GLY A CA 1 +ATOM 724 C C . GLY A 1 95 ? 17.089 46.726 -46.412 1.00 18.83 ? ? ? ? ? ? 97 GLY A C 1 +ATOM 725 O O . GLY A 1 95 ? 17.969 46.009 -46.752 1.00 20.47 ? ? ? ? ? ? 97 GLY A O 1 +ATOM 726 N N . GLY A 1 96 ? 16.462 46.553 -45.261 1.00 21.86 ? ? ? ? ? ? 98 GLY A N 1 +ATOM 727 C CA . GLY A 1 96 ? 16.840 45.474 -44.308 1.00 23.33 ? ? ? ? ? ? 98 GLY A CA 1 +ATOM 728 C C . GLY A 1 96 ? 18.162 45.786 -43.608 1.00 25.81 ? ? ? ? ? ? 98 GLY A C 1 +ATOM 729 O O . GLY A 1 96 ? 19.022 44.886 -43.439 1.00 25.35 ? ? ? ? ? ? 98 GLY A O 1 +ATOM 730 N N . THR A 1 97 ? 18.368 47.057 -43.204 1.00 24.75 ? ? ? ? ? ? 99 THR A N 1 +ATOM 731 C CA . THR A 1 97 ? 19.680 47.437 -42.682 1.00 25.00 ? ? ? ? ? ? 99 THR A CA 1 +ATOM 732 C C . THR A 1 97 ? 19.548 48.550 -41.602 1.00 24.87 ? ? ? ? ? ? 99 THR A C 1 +ATOM 733 O O . THR A 1 97 ? 18.457 49.170 -41.491 1.00 24.41 ? ? ? ? ? ? 99 THR A O 1 +ATOM 734 C CB . THR A 1 97 ? 20.609 47.780 -43.897 1.00 26.72 ? ? ? ? ? ? 99 THR A CB 1 +ATOM 735 O OG1 . THR A 1 97 ? 20.607 46.656 -44.794 1.00 29.51 ? ? ? ? ? ? 99 THR A OG1 1 +ATOM 736 C CG2 . THR A 1 97 ? 22.060 48.119 -43.519 1.00 24.08 ? ? ? ? ? ? 99 THR A CG2 1 +ATOM 737 N N . LEU A 1 98 ? 20.603 48.685 -40.770 1.00 22.07 ? ? ? ? ? ? 100 LEU A N 1 +ATOM 738 C CA . LEU A 1 98 ? 20.668 49.552 -39.620 1.00 21.67 ? ? ? ? ? ? 100 LEU A CA 1 +ATOM 739 C C . LEU A 1 98 ? 22.149 49.677 -39.220 1.00 22.92 ? ? ? ? ? ? 100 LEU A C 1 +ATOM 740 O O . LEU A 1 98 ? 22.780 48.691 -38.892 1.00 22.85 ? ? ? ? ? ? 100 LEU A O 1 +ATOM 741 C CB . LEU A 1 98 ? 19.827 49.030 -38.442 1.00 22.58 ? ? ? ? ? ? 100 LEU A CB 1 +ATOM 742 C CG . LEU A 1 98 ? 19.595 49.844 -37.168 1.00 21.21 ? ? ? ? ? ? 100 LEU A CG 1 +ATOM 743 C CD1 . LEU A 1 98 ? 19.535 51.364 -37.409 1.00 25.83 ? ? ? ? ? ? 100 LEU A CD1 1 +ATOM 744 C CD2 . LEU A 1 98 ? 18.396 49.373 -36.361 1.00 20.40 ? ? ? ? ? ? 100 LEU A CD2 1 +ATOM 745 N N . TYR A 1 99 ? 22.715 50.878 -39.273 1.00 21.83 ? ? ? ? ? ? 101 TYR A N 1 +ATOM 746 C CA . TYR A 1 99 ? 24.121 50.939 -38.988 1.00 21.69 ? ? ? ? ? ? 101 TYR A CA 1 +ATOM 747 C C . TYR A 1 99 ? 24.314 51.712 -37.736 1.00 20.75 ? ? ? ? ? ? 101 TYR A C 1 +ATOM 748 O O . TYR A 1 99 ? 23.656 52.703 -37.532 1.00 19.76 ? ? ? ? ? ? 101 TYR A O 1 +ATOM 749 C CB . TYR A 1 99 ? 24.890 51.480 -40.186 1.00 22.03 ? ? ? ? ? ? 101 TYR A CB 1 +ATOM 750 C CG . TYR A 1 99 ? 25.320 50.372 -41.087 1.00 22.85 ? ? ? ? ? ? 101 TYR A CG 1 +ATOM 751 C CD1 . TYR A 1 99 ? 25.923 50.635 -42.288 1.00 25.76 ? ? ? ? ? ? 101 TYR A CD1 1 +ATOM 752 C CD2 . TYR A 1 99 ? 25.099 49.037 -40.731 1.00 28.10 ? ? ? ? ? ? 101 TYR A CD2 1 +ATOM 753 C CE1 . TYR A 1 99 ? 26.322 49.615 -43.147 1.00 29.14 ? ? ? ? ? ? 101 TYR A CE1 1 +ATOM 754 C CE2 . TYR A 1 99 ? 25.478 47.958 -41.570 1.00 27.04 ? ? ? ? ? ? 101 TYR A CE2 1 +ATOM 755 C CZ . TYR A 1 99 ? 26.097 48.266 -42.799 1.00 28.81 ? ? ? ? ? ? 101 TYR A CZ 1 +ATOM 756 O OH . TYR A 1 99 ? 26.508 47.282 -43.689 1.00 25.17 ? ? ? ? ? ? 101 TYR A OH 1 +ATOM 757 N N . PHE A 1 100 ? 25.796 51.509 -36.846 1.00 23.14 ? ? ? ? ? ? 108 PHE A N 1 +ATOM 758 C CA . PHE A 1 100 ? 25.593 52.538 -35.802 1.00 22.74 ? ? ? ? ? ? 108 PHE A CA 1 +ATOM 759 C C . PHE A 1 100 ? 26.853 53.325 -35.788 1.00 23.97 ? ? ? ? ? ? 108 PHE A C 1 +ATOM 760 O O . PHE A 1 100 ? 27.890 52.816 -36.196 1.00 25.37 ? ? ? ? ? ? 108 PHE A O 1 +ATOM 761 C CB . PHE A 1 100 ? 25.475 51.881 -34.427 1.00 22.25 ? ? ? ? ? ? 108 PHE A CB 1 +ATOM 762 C CG . PHE A 1 100 ? 24.058 51.459 -34.040 1.00 16.70 ? ? ? ? ? ? 108 PHE A CG 1 +ATOM 763 C CD1 . PHE A 1 100 ? 23.678 50.130 -34.142 1.00 15.08 ? ? ? ? ? ? 108 PHE A CD1 1 +ATOM 764 C CD2 . PHE A 1 100 ? 23.131 52.378 -33.574 1.00 18.12 ? ? ? ? ? ? 108 PHE A CD2 1 +ATOM 765 C CE1 . PHE A 1 100 ? 22.438 49.732 -33.768 1.00 16.12 ? ? ? ? ? ? 108 PHE A CE1 1 +ATOM 766 C CE2 . PHE A 1 100 ? 21.855 51.997 -33.209 1.00 7.42 ? ? ? ? ? ? 108 PHE A CE2 1 +ATOM 767 C CZ . PHE A 1 100 ? 21.483 50.736 -33.298 1.00 12.82 ? ? ? ? ? ? 108 PHE A CZ 1 +ATOM 768 N N . GLY A 1 101 ? 26.807 54.533 -35.273 1.00 23.99 ? ? ? ? ? ? 109 GLY A N 1 +ATOM 769 C CA . GLY A 1 101 ? 28.025 55.292 -35.101 1.00 24.15 ? ? ? ? ? ? 109 GLY A CA 1 +ATOM 770 C C . GLY A 1 101 ? 28.791 54.785 -33.905 1.00 24.01 ? ? ? ? ? ? 109 GLY A C 1 +ATOM 771 O O . GLY A 1 101 ? 28.454 53.768 -33.315 1.00 23.80 ? ? ? ? ? ? 109 GLY A O 1 +ATOM 772 N N . ALA A 1 102 ? 29.861 55.467 -33.547 1.00 25.49 ? ? ? ? ? ? 110 ALA A N 1 +ATOM 773 C CA . ALA A 1 102 ? 30.728 54.861 -32.550 1.00 25.77 ? ? ? ? ? ? 110 ALA A CA 1 +ATOM 774 C C . ALA A 1 102 ? 30.348 55.522 -31.280 1.00 26.56 ? ? ? ? ? ? 110 ALA A C 1 +ATOM 775 O O . ALA A 1 102 ? 30.881 55.249 -30.243 1.00 28.13 ? ? ? ? ? ? 110 ALA A O 1 +ATOM 776 C CB . ALA A 1 102 ? 32.212 55.059 -32.896 1.00 26.23 ? ? ? ? ? ? 110 ALA A CB 1 +ATOM 777 N N . GLY A 1 103 ? 29.351 56.381 -31.346 1.00 27.71 ? ? ? ? ? ? 111 GLY A N 1 +ATOM 778 C CA . GLY A 1 103 ? 28.863 56.987 -30.135 1.00 27.86 ? ? ? ? ? ? 111 GLY A CA 1 +ATOM 779 C C . GLY A 1 103 ? 29.637 58.278 -29.814 1.00 27.73 ? ? ? ? ? ? 111 GLY A C 1 +ATOM 780 O O . GLY A 1 103 ? 30.829 58.413 -30.117 1.00 26.03 ? ? ? ? ? ? 111 GLY A O 1 +ATOM 781 N N . THR A 1 104 ? 28.935 59.222 -29.182 1.00 28.75 ? ? ? ? ? ? 112 THR A N 1 +ATOM 782 C CA . THR A 1 104 ? 29.537 60.467 -28.644 1.00 28.28 ? ? ? ? ? ? 112 THR A CA 1 +ATOM 783 C C . THR A 1 104 ? 29.319 60.549 -27.147 1.00 28.92 ? ? ? ? ? ? 112 THR A C 1 +ATOM 784 O O . THR A 1 104 ? 28.196 60.439 -26.702 1.00 30.00 ? ? ? ? ? ? 112 THR A O 1 +ATOM 785 C CB . THR A 1 104 ? 28.947 61.626 -29.319 1.00 28.48 ? ? ? ? ? ? 112 THR A CB 1 +ATOM 786 O OG1 . THR A 1 104 ? 29.185 61.457 -30.712 1.00 28.68 ? ? ? ? ? ? 112 THR A OG1 1 +ATOM 787 C CG2 . THR A 1 104 ? 29.594 62.918 -28.838 1.00 31.20 ? ? ? ? ? ? 112 THR A CG2 1 +ATOM 788 N N . ARG A 1 105 ? 30.403 60.636 -26.377 1.00 30.74 ? ? ? ? ? ? 113 ARG A N 1 +ATOM 789 C CA . ARG A 1 105 ? 30.387 60.678 -24.924 1.00 32.03 ? ? ? ? ? ? 113 ARG A CA 1 +ATOM 790 C C . ARG A 1 105 ? 30.446 62.132 -24.544 1.00 31.11 ? ? ? ? ? ? 113 ARG A C 1 +ATOM 791 O O . ARG A 1 105 ? 31.453 62.776 -24.809 1.00 32.54 ? ? ? ? ? ? 113 ARG A O 1 +ATOM 792 C CB . ARG A 1 105 ? 31.630 59.986 -24.374 1.00 32.00 ? ? ? ? ? ? 113 ARG A CB 1 +ATOM 793 C CG . ARG A 1 105 ? 31.649 58.473 -24.550 1.00 35.71 ? ? ? ? ? ? 113 ARG A CG 1 +ATOM 794 C CD . ARG A 1 105 ? 32.988 57.842 -24.112 1.00 37.55 ? ? ? ? ? ? 113 ARG A CD 1 +ATOM 795 N NE . ARG A 1 105 ? 33.135 56.454 -24.554 1.00 44.07 ? ? ? ? ? ? 113 ARG A NE 1 +ATOM 796 C CZ . ARG A 1 105 ? 34.213 55.711 -24.329 1.00 48.18 ? ? ? ? ? ? 113 ARG A CZ 1 +ATOM 797 N NH1 . ARG A 1 105 ? 34.232 54.447 -24.748 1.00 49.96 ? ? ? ? ? ? 113 ARG A NH1 1 +ATOM 798 N NH2 . ARG A 1 105 ? 35.280 56.233 -23.702 1.00 51.15 ? ? ? ? ? ? 113 ARG A NH2 1 +ATOM 799 N N . LEU A 1 106 ? 29.386 62.644 -23.908 1.00 30.65 ? ? ? ? ? ? 114 LEU A N 1 +ATOM 800 C CA . LEU A 1 106 ? 29.223 64.073 -23.619 1.00 29.44 ? ? ? ? ? ? 114 LEU A CA 1 +ATOM 801 C C . LEU A 1 106 ? 29.274 64.390 -22.127 1.00 29.99 ? ? ? ? ? ? 114 LEU A C 1 +ATOM 802 O O . LEU A 1 106 ? 29.050 63.498 -21.318 1.00 29.03 ? ? ? ? ? ? 114 LEU A O 1 +ATOM 803 C CB . LEU A 1 106 ? 27.924 64.575 -24.216 1.00 29.38 ? ? ? ? ? ? 114 LEU A CB 1 +ATOM 804 C CG . LEU A 1 106 ? 27.736 66.059 -23.995 1.00 27.56 ? ? ? ? ? ? 114 LEU A CG 1 +ATOM 805 C CD1 . LEU A 1 106 ? 28.957 66.681 -24.544 1.00 27.56 ? ? ? ? ? ? 114 LEU A CD1 1 +ATOM 806 C CD2 . LEU A 1 106 ? 26.492 66.543 -24.706 1.00 25.50 ? ? ? ? ? ? 114 LEU A CD2 1 +ATOM 807 N N . SER A 1 107 ? 29.539 65.670 -21.765 1.00 30.00 ? ? ? ? ? ? 115 SER A N 1 +ATOM 808 C CA . SER A 1 107 ? 29.621 66.072 -20.353 1.00 27.94 ? ? ? ? ? ? 115 SER A CA 1 +ATOM 809 C C . SER A 1 107 ? 29.199 67.512 -20.170 1.00 27.64 ? ? ? ? ? ? 115 SER A C 1 +ATOM 810 O O . SER A 1 107 ? 29.829 68.465 -20.669 1.00 25.16 ? ? ? ? ? ? 115 SER A O 1 +ATOM 811 C CB . SER A 1 107 ? 31.035 65.824 -19.800 1.00 27.42 ? ? ? ? ? ? 115 SER A CB 1 +ATOM 812 O OG . SER A 1 107 ? 31.646 64.723 -20.470 1.00 27.25 ? ? ? ? ? ? 115 SER A OG 1 +ATOM 813 N N . VAL A 1 108 ? 28.123 67.651 -19.401 1.00 28.68 ? ? ? ? ? ? 116 VAL A N 1 +ATOM 814 C CA . VAL A 1 108 ? 27.453 68.912 -19.238 1.00 29.51 ? ? ? ? ? ? 116 VAL A CA 1 +ATOM 815 C C . VAL A 1 108 ? 27.605 69.348 -17.817 1.00 30.12 ? ? ? ? ? ? 116 VAL A C 1 +ATOM 816 O O . VAL A 1 108 ? 26.847 68.922 -16.934 1.00 30.98 ? ? ? ? ? ? 116 VAL A O 1 +ATOM 817 C CB . VAL A 1 108 ? 25.946 68.867 -19.510 1.00 29.62 ? ? ? ? ? ? 116 VAL A CB 1 +ATOM 818 C CG1 . VAL A 1 108 ? 25.479 70.293 -19.652 1.00 29.79 ? ? ? ? ? ? 116 VAL A CG1 1 +ATOM 819 C CG2 . VAL A 1 108 ? 25.636 68.102 -20.793 1.00 30.72 ? ? ? ? ? ? 116 VAL A CG2 1 +ATOM 820 N N . LEU A 1 109 ? 28.600 70.205 -17.611 1.00 30.29 ? ? ? ? ? ? 117 LEU A N 1 +ATOM 821 C CA . LEU A 1 109 ? 29.021 70.664 -16.285 1.00 30.02 ? ? ? ? ? ? 117 LEU A CA 1 +ATOM 822 C C . LEU A 1 109 ? 28.991 72.211 -16.238 1.00 31.55 ? ? ? ? ? ? 117 LEU A C 1 +ATOM 823 O O . LEU A 1 109 ? 28.115 72.739 -15.535 1.00 32.99 ? ? ? ? ? ? 117 LEU A O 1 +ATOM 824 C CB . LEU A 1 109 ? 30.402 70.080 -15.927 1.00 27.75 ? ? ? ? ? ? 117 LEU A CB 1 +ATOM 825 C CG . LEU A 1 109 ? 31.582 70.437 -16.806 1.00 25.62 ? ? ? ? ? ? 117 LEU A CG 1 +ATOM 826 C CD1 . LEU A 1 109 ? 32.102 71.840 -16.433 1.00 25.56 ? ? ? ? ? ? 117 LEU A CD1 1 +ATOM 827 C CD2 . LEU A 1 109 ? 32.699 69.428 -16.689 1.00 25.18 ? ? ? ? ? ? 117 LEU A CD2 1 +ATOM 828 O OXT . LEU A 1 109 ? 29.765 72.971 -16.897 1.00 32.42 ? ? ? ? ? ? 117 LEU A OXT 1 +ATOM 829 N N . SER B 2 2 ? -12.922 87.868 -57.323 1.00 49.46 ? ? ? ? ? ? 2 SER B N 1 +ATOM 830 C CA . SER B 2 2 ? -11.806 87.540 -56.402 1.00 48.79 ? ? ? ? ? ? 2 SER B CA 1 +ATOM 831 C C . SER B 2 2 ? -12.055 86.351 -55.422 1.00 49.31 ? ? ? ? ? ? 2 SER B C 1 +ATOM 832 O O . SER B 2 2 ? -13.190 85.844 -55.322 1.00 48.83 ? ? ? ? ? ? 2 SER B O 1 +ATOM 833 C CB . SER B 2 2 ? -11.469 88.790 -55.623 1.00 48.77 ? ? ? ? ? ? 2 SER B CB 1 +ATOM 834 O OG . SER B 2 2 ? -10.170 88.647 -55.125 1.00 48.31 ? ? ? ? ? ? 2 SER B OG 1 +ATOM 835 N N . GLN B 2 3 ? -10.986 85.888 -54.740 1.00 49.19 ? ? ? ? ? ? 3 GLN B N 1 +ATOM 836 C CA . GLN B 2 3 ? -11.064 84.920 -53.596 1.00 48.86 ? ? ? ? ? ? 3 GLN B CA 1 +ATOM 837 C C . GLN B 2 3 ? -11.487 85.698 -52.298 1.00 49.55 ? ? ? ? ? ? 3 GLN B C 1 +ATOM 838 O O . GLN B 2 3 ? -10.695 86.513 -51.788 1.00 50.05 ? ? ? ? ? ? 3 GLN B O 1 +ATOM 839 C CB . GLN B 2 3 ? -9.707 84.192 -53.388 1.00 48.33 ? ? ? ? ? ? 3 GLN B CB 1 +ATOM 840 C CG . GLN B 2 3 ? -9.746 82.913 -52.500 1.00 47.69 ? ? ? ? ? ? 3 GLN B CG 1 +ATOM 841 C CD . GLN B 2 3 ? -8.367 82.248 -52.242 1.00 46.58 ? ? ? ? ? ? 3 GLN B CD 1 +ATOM 842 O OE1 . GLN B 2 3 ? -8.265 81.026 -52.113 1.00 42.58 ? ? ? ? ? ? 3 GLN B OE1 1 +ATOM 843 N NE2 . GLN B 2 3 ? -7.321 83.060 -52.145 1.00 42.62 ? ? ? ? ? ? 3 GLN B NE2 1 +ATOM 844 N N . PRO B 2 4 ? -12.730 85.463 -51.772 1.00 49.48 ? ? ? ? ? ? 4 PRO B N 1 +ATOM 845 C CA . PRO B 2 4 ? -13.194 86.135 -50.554 1.00 49.75 ? ? ? ? ? ? 4 PRO B CA 1 +ATOM 846 C C . PRO B 2 4 ? -12.220 85.975 -49.369 1.00 49.79 ? ? ? ? ? ? 4 PRO B C 1 +ATOM 847 O O . PRO B 2 4 ? -11.565 84.909 -49.257 1.00 50.72 ? ? ? ? ? ? 4 PRO B O 1 +ATOM 848 C CB . PRO B 2 4 ? -14.531 85.438 -50.253 1.00 49.38 ? ? ? ? ? ? 4 PRO B CB 1 +ATOM 849 C CG . PRO B 2 4 ? -14.546 84.264 -51.047 1.00 49.06 ? ? ? ? ? ? 4 PRO B CG 1 +ATOM 850 C CD . PRO B 2 4 ? -13.771 84.553 -52.267 1.00 49.45 ? ? ? ? ? ? 4 PRO B CD 1 +ATOM 851 N N . ASP B 2 5 ? -12.093 87.039 -48.555 1.00 48.69 ? ? ? ? ? ? 5 ASP B N 1 +ATOM 852 C CA . ASP B 2 5 ? -11.260 87.080 -47.343 1.00 47.45 ? ? ? ? ? ? 5 ASP B CA 1 +ATOM 853 C C . ASP B 2 5 ? -11.474 85.845 -46.457 1.00 47.10 ? ? ? ? ? ? 5 ASP B C 1 +ATOM 854 O O . ASP B 2 5 ? -12.635 85.374 -46.332 1.00 48.05 ? ? ? ? ? ? 5 ASP B O 1 +ATOM 855 C CB . ASP B 2 5 ? -11.551 88.375 -46.572 1.00 48.22 ? ? ? ? ? ? 5 ASP B CB 1 +ATOM 856 C CG . ASP B 2 5 ? -10.393 89.390 -46.650 1.00 47.87 ? ? ? ? ? ? 5 ASP B CG 1 +ATOM 857 O OD1 . ASP B 2 5 ? -10.500 90.526 -46.098 1.00 46.94 ? ? ? ? ? ? 5 ASP B OD1 1 +ATOM 858 O OD2 . ASP B 2 5 ? -9.356 89.014 -47.235 1.00 47.90 ? ? ? ? ? ? 5 ASP B OD2 1 +ATOM 859 N N . PRO B 2 6 ? -10.389 85.287 -45.865 1.00 45.35 ? ? ? ? ? ? 6 PRO B N 1 +ATOM 860 C CA . PRO B 2 6 ? -10.480 83.963 -45.209 1.00 44.40 ? ? ? ? ? ? 6 PRO B CA 1 +ATOM 861 C C . PRO B 2 6 ? -11.416 84.024 -44.032 1.00 43.68 ? ? ? ? ? ? 6 PRO B C 1 +ATOM 862 O O . PRO B 2 6 ? -11.791 85.140 -43.617 1.00 43.26 ? ? ? ? ? ? 6 PRO B O 1 +ATOM 863 C CB . PRO B 2 6 ? -9.066 83.745 -44.672 1.00 44.87 ? ? ? ? ? ? 6 PRO B CB 1 +ATOM 864 C CG . PRO B 2 6 ? -8.463 85.182 -44.538 1.00 45.39 ? ? ? ? ? ? 6 PRO B CG 1 +ATOM 865 C CD . PRO B 2 6 ? -9.042 85.878 -45.734 1.00 45.51 ? ? ? ? ? ? 6 PRO B CD 1 +ATOM 866 N N . MET B 2 7 ? -11.766 82.859 -43.482 1.00 43.29 ? ? ? ? ? ? 7 MET B N 1 +ATOM 867 C CA . MET B 2 7 ? -12.558 82.791 -42.235 1.00 43.42 ? ? ? ? ? ? 7 MET B CA 1 +ATOM 868 C C . MET B 2 7 ? -11.817 82.205 -41.022 1.00 41.64 ? ? ? ? ? ? 7 MET B C 1 +ATOM 869 O O . MET B 2 7 ? -11.003 81.338 -41.176 1.00 41.74 ? ? ? ? ? ? 7 MET B O 1 +ATOM 870 C CB . MET B 2 7 ? -13.867 82.057 -42.472 1.00 43.12 ? ? ? ? ? ? 7 MET B CB 1 +ATOM 871 C CG . MET B 2 7 ? -14.881 82.876 -43.309 1.00 44.63 ? ? ? ? ? ? 7 MET B CG 1 +ATOM 872 S SD . MET B 2 7 ? -16.391 82.001 -43.780 1.00 46.00 ? ? ? ? ? ? 7 MET B SD 1 +ATOM 873 C CE . MET B 2 7 ? -16.086 81.536 -45.474 1.00 45.38 ? ? ? ? ? ? 7 MET B CE 1 +ATOM 874 N N . PRO B 2 8 ? -12.075 82.739 -39.824 1.00 40.58 ? ? ? ? ? ? 8 PRO B N 1 +ATOM 875 C CA . PRO B 2 8 ? -11.602 82.269 -38.537 1.00 39.41 ? ? ? ? ? ? 8 PRO B CA 1 +ATOM 876 C C . PRO B 2 8 ? -11.354 80.759 -38.486 1.00 39.14 ? ? ? ? ? ? 8 PRO B C 1 +ATOM 877 O O . PRO B 2 8 ? -10.205 80.297 -38.461 1.00 35.97 ? ? ? ? ? ? 8 PRO B O 1 +ATOM 878 C CB . PRO B 2 8 ? -12.769 82.608 -37.614 1.00 40.15 ? ? ? ? ? ? 8 PRO B CB 1 +ATOM 879 C CG . PRO B 2 8 ? -13.805 83.511 -38.512 1.00 41.93 ? ? ? ? ? ? 8 PRO B CG 1 +ATOM 880 C CD . PRO B 2 8 ? -12.897 83.954 -39.673 1.00 40.17 ? ? ? ? ? ? 8 PRO B CD 1 +ATOM 881 N N . ASP B 2 9 ? -12.459 80.012 -38.473 1.00 37.97 ? ? ? ? ? ? 9 ASP B N 1 +ATOM 882 C CA . ASP B 2 9 ? -12.404 78.567 -38.416 1.00 37.87 ? ? ? ? ? ? 9 ASP B CA 1 +ATOM 883 C C . ASP B 2 9 ? -12.072 78.072 -39.838 1.00 35.74 ? ? ? ? ? ? 9 ASP B C 1 +ATOM 884 O O . ASP B 2 9 ? -12.058 76.906 -40.113 1.00 36.24 ? ? ? ? ? ? 9 ASP B O 1 +ATOM 885 C CB . ASP B 2 9 ? -13.761 78.077 -37.934 1.00 37.93 ? ? ? ? ? ? 9 ASP B CB 1 +ATOM 886 C CG . ASP B 2 9 ? -14.883 78.722 -38.711 1.00 41.67 ? ? ? ? ? ? 9 ASP B CG 1 +ATOM 887 O OD1 . ASP B 2 9 ? -15.393 79.807 -38.263 1.00 38.95 ? ? ? ? ? ? 9 ASP B OD1 1 +ATOM 888 O OD2 . ASP B 2 9 ? -15.217 78.135 -39.790 1.00 43.48 ? ? ? ? ? ? 9 ASP B OD2 1 +ATOM 889 N N . ASP B 2 10 ? -11.808 78.983 -40.757 1.00 34.01 ? ? ? ? ? ? 10 ASP B N 1 +ATOM 890 C CA . ASP B 2 10 ? -11.432 78.587 -42.104 1.00 31.00 ? ? ? ? ? ? 10 ASP B CA 1 +ATOM 891 C C . ASP B 2 10 ? -9.941 78.590 -42.281 1.00 28.13 ? ? ? ? ? ? 10 ASP B C 1 +ATOM 892 O O . ASP B 2 10 ? -9.442 78.366 -43.405 1.00 27.56 ? ? ? ? ? ? 10 ASP B O 1 +ATOM 893 C CB . ASP B 2 10 ? -12.089 79.467 -43.162 1.00 31.03 ? ? ? ? ? ? 10 ASP B CB 1 +ATOM 894 C CG . ASP B 2 10 ? -13.537 79.031 -43.497 1.00 34.41 ? ? ? ? ? ? 10 ASP B CG 1 +ATOM 895 O OD1 . ASP B 2 10 ? -14.481 79.227 -42.651 1.00 34.30 ? ? ? ? ? ? 10 ASP B OD1 1 +ATOM 896 O OD2 . ASP B 2 10 ? -13.741 78.495 -44.632 1.00 35.04 ? ? ? ? ? ? 10 ASP B OD2 1 +ATOM 897 N N . LEU B 2 11 ? -9.251 78.865 -41.178 1.00 25.86 ? ? ? ? ? ? 11 LEU B N 1 +ATOM 898 C CA . LEU B 2 11 ? -7.741 78.964 -41.092 1.00 23.56 ? ? ? ? ? ? 11 LEU B CA 1 +ATOM 899 C C . LEU B 2 11 ? -7.166 77.868 -40.181 1.00 23.57 ? ? ? ? ? ? 11 LEU B C 1 +ATOM 900 O O . LEU B 2 11 ? -7.882 77.367 -39.268 1.00 26.01 ? ? ? ? ? ? 11 LEU B O 1 +ATOM 901 C CB . LEU B 2 11 ? -7.290 80.355 -40.609 1.00 20.63 ? ? ? ? ? ? 11 LEU B CB 1 +ATOM 902 C CG . LEU B 2 11 ? -7.653 81.528 -41.534 1.00 18.00 ? ? ? ? ? ? 11 LEU B CG 1 +ATOM 903 C CD1 . LEU B 2 11 ? -7.544 82.846 -40.865 1.00 12.99 ? ? ? ? ? ? 11 LEU B CD1 1 +ATOM 904 C CD2 . LEU B 2 11 ? -6.781 81.594 -42.784 1.00 13.84 ? ? ? ? ? ? 11 LEU B CD2 1 +ATOM 905 N N . HIS B 2 12 ? -5.936 77.438 -40.442 1.00 21.48 ? ? ? ? ? ? 12 HIS B N 1 +ATOM 906 C CA . HIS B 2 12 ? -5.348 76.332 -39.727 1.00 20.33 ? ? ? ? ? ? 12 HIS B CA 1 +ATOM 907 C C . HIS B 2 12 ? -4.675 76.904 -38.512 1.00 21.48 ? ? ? ? ? ? 12 HIS B C 1 +ATOM 908 O O . HIS B 2 12 ? -4.085 78.055 -38.515 1.00 25.05 ? ? ? ? ? ? 12 HIS B O 1 +ATOM 909 C CB . HIS B 2 12 ? -4.281 75.644 -40.576 1.00 20.41 ? ? ? ? ? ? 12 HIS B CB 1 +ATOM 910 C CG . HIS B 2 12 ? -4.804 74.672 -41.605 1.00 17.84 ? ? ? ? ? ? 12 HIS B CG 1 +ATOM 911 N ND1 . HIS B 2 12 ? -3.961 73.932 -42.413 1.00 16.88 ? ? ? ? ? ? 12 HIS B ND1 1 +ATOM 912 C CD2 . HIS B 2 12 ? -6.056 74.271 -41.914 1.00 14.19 ? ? ? ? ? ? 12 HIS B CD2 1 +ATOM 913 C CE1 . HIS B 2 12 ? -4.680 73.127 -43.182 1.00 19.53 ? ? ? ? ? ? 12 HIS B CE1 1 +ATOM 914 N NE2 . HIS B 2 12 ? -5.958 73.341 -42.930 1.00 11.77 ? ? ? ? ? ? 12 HIS B NE2 1 +ATOM 915 N N . LYS B 2 13 ? -4.684 76.094 -37.478 1.00 19.87 ? ? ? ? ? ? 13 LYS B N 1 +ATOM 916 C CA . LYS B 2 13 ? -4.274 76.539 -36.217 1.00 15.64 ? ? ? ? ? ? 13 LYS B CA 1 +ATOM 917 C C . LYS B 2 13 ? -3.105 75.722 -35.836 1.00 14.91 ? ? ? ? ? ? 13 LYS B C 1 +ATOM 918 O O . LYS B 2 13 ? -3.162 74.456 -35.690 1.00 12.68 ? ? ? ? ? ? 13 LYS B O 1 +ATOM 919 C CB . LYS B 2 13 ? -5.357 76.258 -35.218 1.00 16.55 ? ? ? ? ? ? 13 LYS B CB 1 +ATOM 920 C CG . LYS B 2 13 ? -6.629 77.068 -35.451 1.00 18.23 ? ? ? ? ? ? 13 LYS B CG 1 +ATOM 921 C CD . LYS B 2 13 ? -7.676 76.703 -34.429 1.00 17.83 ? ? ? ? ? ? 13 LYS B CD 1 +ATOM 922 C CE . LYS B 2 13 ? -9.096 77.253 -34.794 1.00 17.38 ? ? ? ? ? ? 13 LYS B CE 1 +ATOM 923 N NZ . LYS B 2 13 ? -9.703 76.685 -36.027 1.00 19.74 ? ? ? ? ? ? 13 LYS B NZ 1 +ATOM 924 N N . SER B 2 14 ? -2.080 76.493 -35.533 1.00 9.93 ? ? ? ? ? ? 14 SER B N 1 +ATOM 925 C CA . SER B 2 14 ? -0.873 76.010 -34.961 1.00 7.98 ? ? ? ? ? ? 14 SER B CA 1 +ATOM 926 C C . SER B 2 14 ? -1.060 75.122 -33.772 1.00 8.16 ? ? ? ? ? ? 14 SER B C 1 +ATOM 927 O O . SER B 2 14 ? -0.506 74.034 -33.780 1.00 7.79 ? ? ? ? ? ? 14 SER B O 1 +ATOM 928 C CB . SER B 2 14 ? -0.015 77.203 -34.554 1.00 7.92 ? ? ? ? ? ? 14 SER B CB 1 +ATOM 929 O OG . SER B 2 14 ? 1.229 76.758 -34.063 1.00 11.22 ? ? ? ? ? ? 14 SER B OG 1 +ATOM 930 N N . SER B 2 15 ? -1.772 75.606 -32.717 1.00 9.50 ? ? ? ? ? ? 15 SER B N 1 +ATOM 931 C CA . SER B 2 15 ? -2.182 74.794 -31.569 1.00 8.75 ? ? ? ? ? ? 15 SER B CA 1 +ATOM 932 C C . SER B 2 15 ? -2.690 73.367 -31.957 1.00 7.50 ? ? ? ? ? ? 15 SER B C 1 +ATOM 933 O O . SER B 2 15 ? -2.784 72.491 -31.119 1.00 2.00 ? ? ? ? ? ? 15 SER B O 1 +ATOM 934 C CB . SER B 2 15 ? -3.361 75.457 -30.840 1.00 10.06 ? ? ? ? ? ? 15 SER B CB 1 +ATOM 935 O OG . SER B 2 15 ? -4.501 75.523 -31.686 1.00 11.48 ? ? ? ? ? ? 15 SER B OG 1 +ATOM 936 N N . GLU B 2 16 ? -3.118 73.202 -33.202 1.00 8.28 ? ? ? ? ? ? 16 GLU B N 1 +ATOM 937 C CA . GLU B 2 16 ? -3.663 71.873 -33.584 1.00 8.32 ? ? ? ? ? ? 16 GLU B CA 1 +ATOM 938 C C . GLU B 2 16 ? -2.693 70.973 -34.283 1.00 7.34 ? ? ? ? ? ? 16 GLU B C 1 +ATOM 939 O O . GLU B 2 16 ? -3.077 69.906 -34.819 1.00 9.72 ? ? ? ? ? ? 16 GLU B O 1 +ATOM 940 C CB . GLU B 2 16 ? -4.940 71.972 -34.384 1.00 6.90 ? ? ? ? ? ? 16 GLU B CB 1 +ATOM 941 C CG . GLU B 2 16 ? -6.110 72.774 -33.611 1.00 13.03 ? ? ? ? ? ? 16 GLU B CG 1 +ATOM 942 C CD . GLU B 2 16 ? -7.082 73.426 -34.592 1.00 15.44 ? ? ? ? ? ? 16 GLU B CD 1 +ATOM 943 O OE1 . GLU B 2 16 ? -8.246 73.802 -34.204 1.00 14.49 ? ? ? ? ? ? 16 GLU B OE1 1 +ATOM 944 O OE2 . GLU B 2 16 ? -6.693 73.489 -35.802 1.00 15.33 ? ? ? ? ? ? 16 GLU B OE2 1 +ATOM 945 N N . PHE B 2 17 ? -1.447 71.346 -34.309 1.00 5.54 ? ? ? ? ? ? 17 PHE B N 1 +ATOM 946 C CA . PHE B 2 17 ? -0.477 70.537 -35.005 1.00 8.01 ? ? ? ? ? ? 17 PHE B CA 1 +ATOM 947 C C . PHE B 2 17 ? 0.634 70.002 -34.046 1.00 8.60 ? ? ? ? ? ? 17 PHE B C 1 +ATOM 948 O O . PHE B 2 17 ? 1.639 70.697 -33.698 1.00 10.83 ? ? ? ? ? ? 17 PHE B O 1 +ATOM 949 C CB . PHE B 2 17 ? 0.093 71.335 -36.173 1.00 9.38 ? ? ? ? ? ? 17 PHE B CB 1 +ATOM 950 C CG . PHE B 2 17 ? 1.388 70.796 -36.738 1.00 8.94 ? ? ? ? ? ? 17 PHE B CG 1 +ATOM 951 C CD1 . PHE B 2 17 ? 1.406 69.702 -37.581 1.00 8.04 ? ? ? ? ? ? 17 PHE B CD1 1 +ATOM 952 C CD2 . PHE B 2 17 ? 2.592 71.437 -36.481 1.00 13.11 ? ? ? ? ? ? 17 PHE B CD2 1 +ATOM 953 C CE1 . PHE B 2 17 ? 2.597 69.272 -38.139 1.00 3.89 ? ? ? ? ? ? 17 PHE B CE1 1 +ATOM 954 C CE2 . PHE B 2 17 ? 3.797 70.956 -37.026 1.00 4.66 ? ? ? ? ? ? 17 PHE B CE2 1 +ATOM 955 C CZ . PHE B 2 17 ? 3.789 69.927 -37.838 1.00 6.54 ? ? ? ? ? ? 17 PHE B CZ 1 +ATOM 956 N N . THR B 2 18 ? 0.463 68.752 -33.636 1.00 5.37 ? ? ? ? ? ? 18 THR B N 1 +ATOM 957 C CA . THR B 2 18 ? 1.315 68.198 -32.667 1.00 5.33 ? ? ? ? ? ? 18 THR B CA 1 +ATOM 958 C C . THR B 2 18 ? 2.629 67.818 -33.297 1.00 4.69 ? ? ? ? ? ? 18 THR B C 1 +ATOM 959 O O . THR B 2 18 ? 3.511 67.445 -32.597 1.00 4.77 ? ? ? ? ? ? 18 THR B O 1 +ATOM 960 C CB . THR B 2 18 ? 0.720 66.955 -32.010 1.00 6.54 ? ? ? ? ? ? 18 THR B CB 1 +ATOM 961 O OG1 . THR B 2 18 ? 1.465 65.775 -32.431 1.00 3.09 ? ? ? ? ? ? 18 THR B OG1 1 +ATOM 962 C CG2 . THR B 2 18 ? -0.787 66.747 -32.453 1.00 6.57 ? ? ? ? ? ? 18 THR B CG2 1 +ATOM 963 N N . GLY B 2 19 ? 2.715 68.028 -34.598 1.00 5.78 ? ? ? ? ? ? 19 GLY B N 1 +ATOM 964 C CA . GLY B 2 19 ? 3.820 67.641 -35.507 1.00 6.84 ? ? ? ? ? ? 19 GLY B CA 1 +ATOM 965 C C . GLY B 2 19 ? 5.073 68.363 -35.118 1.00 8.48 ? ? ? ? ? ? 19 GLY B C 1 +ATOM 966 O O . GLY B 2 19 ? 5.154 68.776 -33.959 1.00 10.21 ? ? ? ? ? ? 19 GLY B O 1 +ATOM 967 N N . THR B 2 20 ? 6.004 68.575 -36.076 1.00 8.52 ? ? ? ? ? ? 20 THR B N 1 +ATOM 968 C CA . THR B 2 20 ? 7.187 69.354 -35.838 1.00 6.10 ? ? ? ? ? ? 20 THR B CA 1 +ATOM 969 C C . THR B 2 20 ? 7.286 70.595 -36.787 1.00 4.47 ? ? ? ? ? ? 20 THR B C 1 +ATOM 970 O O . THR B 2 20 ? 7.777 70.493 -37.870 1.00 7.92 ? ? ? ? ? ? 20 THR B O 1 +ATOM 971 C CB . THR B 2 20 ? 8.422 68.486 -36.181 1.00 7.30 ? ? ? ? ? ? 20 THR B CB 1 +ATOM 972 O OG1 . THR B 2 20 ? 8.455 67.268 -35.411 1.00 4.45 ? ? ? ? ? ? 20 THR B OG1 1 +ATOM 973 C CG2 . THR B 2 20 ? 9.736 69.308 -35.881 1.00 5.58 ? ? ? ? ? ? 20 THR B CG2 1 +ATOM 974 N N . MET B 2 21 ? 6.923 71.806 -36.425 1.00 7.84 ? ? ? ? ? ? 21 MET B N 1 +ATOM 975 C CA . MET B 2 21 ? 6.991 72.951 -37.374 1.00 6.25 ? ? ? ? ? ? 21 MET B CA 1 +ATOM 976 C C . MET B 2 21 ? 8.347 73.215 -38.035 1.00 6.67 ? ? ? ? ? ? 21 MET B C 1 +ATOM 977 O O . MET B 2 21 ? 8.460 74.145 -38.823 1.00 9.47 ? ? ? ? ? ? 21 MET B O 1 +ATOM 978 C CB . MET B 2 21 ? 6.533 74.221 -36.666 1.00 9.03 ? ? ? ? ? ? 21 MET B CB 1 +ATOM 979 C CG . MET B 2 21 ? 6.240 75.448 -37.531 1.00 2.99 ? ? ? ? ? ? 21 MET B CG 1 +ATOM 980 S SD . MET B 2 21 ? 4.679 75.068 -38.286 1.00 12.32 ? ? ? ? ? ? 21 MET B SD 1 +ATOM 981 C CE . MET B 2 21 ? 3.576 75.454 -36.948 1.00 2.00 ? ? ? ? ? ? 21 MET B CE 1 +ATOM 982 N N . GLY B 2 22 ? 9.354 72.348 -37.848 1.00 5.67 ? ? ? ? ? ? 22 GLY B N 1 +ATOM 983 C CA . GLY B 2 22 ? 10.657 72.569 -38.394 1.00 5.46 ? ? ? ? ? ? 22 GLY B CA 1 +ATOM 984 C C . GLY B 2 22 ? 10.691 72.137 -39.819 1.00 5.45 ? ? ? ? ? ? 22 GLY B C 1 +ATOM 985 O O . GLY B 2 22 ? 11.374 72.766 -40.666 1.00 4.30 ? ? ? ? ? ? 22 GLY B O 1 +ATOM 986 N N . ASN B 2 23 ? 9.894 71.108 -40.152 1.00 4.03 ? ? ? ? ? ? 23 ASN B N 1 +ATOM 987 C CA . ASN B 2 23 ? 9.755 70.722 -41.544 1.00 2.32 ? ? ? ? ? ? 23 ASN B CA 1 +ATOM 988 C C . ASN B 2 23 ? 9.094 71.790 -42.450 1.00 3.97 ? ? ? ? ? ? 23 ASN B C 1 +ATOM 989 O O . ASN B 2 23 ? 9.135 71.699 -43.717 1.00 4.25 ? ? ? ? ? ? 23 ASN B O 1 +ATOM 990 C CB . ASN B 2 23 ? 8.988 69.480 -41.632 1.00 3.48 ? ? ? ? ? ? 23 ASN B CB 1 +ATOM 991 C CG . ASN B 2 23 ? 9.503 68.445 -40.683 1.00 4.51 ? ? ? ? ? ? 23 ASN B CG 1 +ATOM 992 O OD1 . ASN B 2 23 ? 8.951 67.398 -40.603 1.00 2.00 ? ? ? ? ? ? 23 ASN B OD1 1 +ATOM 993 N ND2 . ASN B 2 23 ? 10.684 68.724 -40.048 1.00 8.89 ? ? ? ? ? ? 23 ASN B ND2 1 +ATOM 994 N N . MET B 2 24 ? 8.413 72.746 -41.824 1.00 4.15 ? ? ? ? ? ? 24 MET B N 1 +ATOM 995 C CA . MET B 2 24 ? 7.869 73.871 -42.604 1.00 6.07 ? ? ? ? ? ? 24 MET B CA 1 +ATOM 996 C C . MET B 2 24 ? 8.935 74.946 -42.606 1.00 8.10 ? ? ? ? ? ? 24 MET B C 1 +ATOM 997 O O . MET B 2 24 ? 9.056 75.652 -43.569 1.00 11.97 ? ? ? ? ? ? 24 MET B O 1 +ATOM 998 C CB . MET B 2 24 ? 6.585 74.375 -41.946 1.00 5.93 ? ? ? ? ? ? 24 MET B CB 1 +ATOM 999 C CG . MET B 2 24 ? 6.282 75.875 -42.155 1.00 6.16 ? ? ? ? ? ? 24 MET B CG 1 +ATOM 1000 S SD . MET B 2 24 ? 5.399 76.020 -43.732 1.00 11.88 ? ? ? ? ? ? 24 MET B SD 1 +ATOM 1001 C CE . MET B 2 24 ? 4.033 74.884 -43.653 1.00 12.63 ? ? ? ? ? ? 24 MET B CE 1 +ATOM 1002 N N . LYS B 2 25 ? 9.591 75.196 -41.477 1.00 9.51 ? ? ? ? ? ? 25 LYS B N 1 +ATOM 1003 C CA . LYS B 2 25 ? 10.632 76.225 -41.474 1.00 12.64 ? ? ? ? ? ? 25 LYS B CA 1 +ATOM 1004 C C . LYS B 2 25 ? 11.555 75.823 -42.623 1.00 12.16 ? ? ? ? ? ? 25 LYS B C 1 +ATOM 1005 O O . LYS B 2 25 ? 11.972 76.666 -43.399 1.00 10.17 ? ? ? ? ? ? 25 LYS B O 1 +ATOM 1006 C CB . LYS B 2 25 ? 11.449 76.210 -40.172 1.00 11.58 ? ? ? ? ? ? 25 LYS B CB 1 +ATOM 1007 C CG . LYS B 2 25 ? 12.314 77.417 -39.928 1.00 13.23 ? ? ? ? ? ? 25 LYS B CG 1 +ATOM 1008 C CD . LYS B 2 25 ? 13.033 77.369 -38.536 1.00 12.03 ? ? ? ? ? ? 25 LYS B CD 1 +ATOM 1009 C CE . LYS B 2 25 ? 14.389 78.062 -38.522 1.00 11.09 ? ? ? ? ? ? 25 LYS B CE 1 +ATOM 1010 N NZ . LYS B 2 25 ? 14.975 78.650 -37.246 1.00 9.14 ? ? ? ? ? ? 25 LYS B NZ 1 +ATOM 1011 N N . TYR B 2 26 ? 11.729 74.508 -42.790 1.00 12.78 ? ? ? ? ? ? 26 TYR B N 1 +ATOM 1012 C CA . TYR B 2 26 ? 12.779 73.942 -43.671 1.00 13.08 ? ? ? ? ? ? 26 TYR B CA 1 +ATOM 1013 C C . TYR B 2 26 ? 12.727 74.501 -45.052 1.00 14.82 ? ? ? ? ? ? 26 TYR B C 1 +ATOM 1014 O O . TYR B 2 26 ? 13.768 74.870 -45.606 1.00 16.26 ? ? ? ? ? ? 26 TYR B O 1 +ATOM 1015 C CB . TYR B 2 26 ? 12.662 72.412 -43.825 1.00 15.17 ? ? ? ? ? ? 26 TYR B CB 1 +ATOM 1016 C CG . TYR B 2 26 ? 13.626 71.883 -44.844 1.00 16.72 ? ? ? ? ? ? 26 TYR B CG 1 +ATOM 1017 C CD1 . TYR B 2 26 ? 14.993 72.051 -44.706 1.00 16.69 ? ? ? ? ? ? 26 TYR B CD1 1 +ATOM 1018 C CD2 . TYR B 2 26 ? 13.154 71.284 -45.989 1.00 22.97 ? ? ? ? ? ? 26 TYR B CD2 1 +ATOM 1019 C CE1 . TYR B 2 26 ? 15.922 71.599 -45.696 1.00 17.03 ? ? ? ? ? ? 26 TYR B CE1 1 +ATOM 1020 C CE2 . TYR B 2 26 ? 14.042 70.807 -46.984 1.00 21.75 ? ? ? ? ? ? 26 TYR B CE2 1 +ATOM 1021 C CZ . TYR B 2 26 ? 15.423 71.017 -46.822 1.00 20.28 ? ? ? ? ? ? 26 TYR B CZ 1 +ATOM 1022 O OH . TYR B 2 26 ? 16.212 70.601 -47.826 1.00 22.50 ? ? ? ? ? ? 26 TYR B OH 1 +ATOM 1023 N N . LEU B 2 27 ? 11.513 74.577 -45.606 1.00 15.13 ? ? ? ? ? ? 27 LEU B N 1 +ATOM 1024 C CA . LEU B 2 27 ? 11.258 74.998 -46.969 1.00 11.75 ? ? ? ? ? ? 27 LEU B CA 1 +ATOM 1025 C C . LEU B 2 27 ? 11.462 76.511 -47.238 1.00 12.61 ? ? ? ? ? ? 27 LEU B C 1 +ATOM 1026 O O . LEU B 2 27 ? 11.363 76.924 -48.416 1.00 13.55 ? ? ? ? ? ? 27 LEU B O 1 +ATOM 1027 C CB . LEU B 2 27 ? 9.793 74.655 -47.240 1.00 11.96 ? ? ? ? ? ? 27 LEU B CB 1 +ATOM 1028 C CG . LEU B 2 27 ? 9.249 73.293 -46.797 1.00 10.71 ? ? ? ? ? ? 27 LEU B CG 1 +ATOM 1029 C CD1 . LEU B 2 27 ? 7.846 73.236 -47.184 1.00 8.09 ? ? ? ? ? ? 27 LEU B CD1 1 +ATOM 1030 C CD2 . LEU B 2 27 ? 10.048 72.234 -47.482 1.00 10.20 ? ? ? ? ? ? 27 LEU B CD2 1 +ATOM 1031 N N . TYR B 2 28 ? 11.605 77.351 -46.192 1.00 10.51 ? ? ? ? ? ? 28 TYR B N 1 +ATOM 1032 C CA . TYR B 2 28 ? 11.910 78.786 -46.430 1.00 12.26 ? ? ? ? ? ? 28 TYR B CA 1 +ATOM 1033 C C . TYR B 2 28 ? 13.061 79.521 -45.738 1.00 9.88 ? ? ? ? ? ? 28 TYR B C 1 +ATOM 1034 O O . TYR B 2 28 ? 13.247 80.680 -45.994 1.00 9.05 ? ? ? ? ? ? 28 TYR B O 1 +ATOM 1035 C CB . TYR B 2 28 ? 10.688 79.632 -46.251 1.00 12.47 ? ? ? ? ? ? 28 TYR B CB 1 +ATOM 1036 C CG . TYR B 2 28 ? 9.486 79.043 -46.815 1.00 16.52 ? ? ? ? ? ? 28 TYR B CG 1 +ATOM 1037 C CD1 . TYR B 2 28 ? 9.009 77.837 -46.342 1.00 17.14 ? ? ? ? ? ? 28 TYR B CD1 1 +ATOM 1038 C CD2 . TYR B 2 28 ? 8.708 79.739 -47.700 1.00 17.99 ? ? ? ? ? ? 28 TYR B CD2 1 +ATOM 1039 C CE1 . TYR B 2 28 ? 7.896 77.325 -46.807 1.00 19.39 ? ? ? ? ? ? 28 TYR B CE1 1 +ATOM 1040 C CE2 . TYR B 2 28 ? 7.536 79.196 -48.149 1.00 18.75 ? ? ? ? ? ? 28 TYR B CE2 1 +ATOM 1041 C CZ . TYR B 2 28 ? 7.138 78.013 -47.697 1.00 14.71 ? ? ? ? ? ? 28 TYR B CZ 1 +ATOM 1042 O OH . TYR B 2 28 ? 5.988 77.435 -48.151 1.00 18.96 ? ? ? ? ? ? 28 TYR B OH 1 +ATOM 1043 N N . ASP B 2 29 ? 13.834 78.889 -44.865 1.00 11.42 ? ? ? ? ? ? 29 ASP B N 1 +ATOM 1044 C CA . ASP B 2 29 ? 15.039 79.582 -44.329 1.00 12.07 ? ? ? ? ? ? 29 ASP B CA 1 +ATOM 1045 C C . ASP B 2 29 ? 16.120 79.506 -45.382 1.00 12.70 ? ? ? ? ? ? 29 ASP B C 1 +ATOM 1046 O O . ASP B 2 29 ? 16.874 78.462 -45.477 1.00 13.45 ? ? ? ? ? ? 29 ASP B O 1 +ATOM 1047 C CB . ASP B 2 29 ? 15.478 79.013 -42.972 1.00 12.05 ? ? ? ? ? ? 29 ASP B CB 1 +ATOM 1048 C CG . ASP B 2 29 ? 16.523 79.893 -42.233 1.00 20.40 ? ? ? ? ? ? 29 ASP B CG 1 +ATOM 1049 O OD1 . ASP B 2 29 ? 16.977 79.436 -41.118 1.00 25.56 ? ? ? ? ? ? 29 ASP B OD1 1 +ATOM 1050 O OD2 . ASP B 2 29 ? 16.891 81.035 -42.722 1.00 21.98 ? ? ? ? ? ? 29 ASP B OD2 1 +ATOM 1051 N N . ASP B 2 30 ? 16.145 80.510 -46.279 1.00 10.97 ? ? ? ? ? ? 30 ASP B N 1 +ATOM 1052 C CA . ASP B 2 30 ? 17.227 80.571 -47.304 1.00 12.51 ? ? ? ? ? ? 30 ASP B CA 1 +ATOM 1053 C C . ASP B 2 30 ? 17.311 79.226 -48.096 1.00 13.06 ? ? ? ? ? ? 30 ASP B C 1 +ATOM 1054 O O . ASP B 2 30 ? 18.435 78.724 -48.297 1.00 12.50 ? ? ? ? ? ? 30 ASP B O 1 +ATOM 1055 C CB . ASP B 2 30 ? 18.607 80.840 -46.658 1.00 12.06 ? ? ? ? ? ? 30 ASP B CB 1 +ATOM 1056 C CG . ASP B 2 30 ? 19.697 81.234 -47.696 1.00 17.11 ? ? ? ? ? ? 30 ASP B CG 1 +ATOM 1057 O OD1 . ASP B 2 30 ? 19.489 82.195 -48.463 1.00 15.72 ? ? ? ? ? ? 30 ASP B OD1 1 +ATOM 1058 O OD2 . ASP B 2 30 ? 20.774 80.600 -47.724 1.00 14.13 ? ? ? ? ? ? 30 ASP B OD2 1 +ATOM 1059 N N . HIS B 2 31 ? 16.132 78.730 -48.546 1.00 9.50 ? ? ? ? ? ? 31 HIS B N 1 +ATOM 1060 C CA . HIS B 2 31 ? 15.966 77.483 -49.319 1.00 11.12 ? ? ? ? ? ? 31 HIS B CA 1 +ATOM 1061 C C . HIS B 2 31 ? 15.071 77.866 -50.454 1.00 11.29 ? ? ? ? ? ? 31 HIS B C 1 +ATOM 1062 O O . HIS B 2 31 ? 13.974 78.366 -50.185 1.00 16.56 ? ? ? ? ? ? 31 HIS B O 1 +ATOM 1063 C CB . HIS B 2 31 ? 15.131 76.527 -48.447 1.00 9.99 ? ? ? ? ? ? 31 HIS B CB 1 +ATOM 1064 C CG . HIS B 2 31 ? 14.696 75.288 -49.095 1.00 7.73 ? ? ? ? ? ? 31 HIS B CG 1 +ATOM 1065 N ND1 . HIS B 2 31 ? 15.545 74.224 -49.295 1.00 2.00 ? ? ? ? ? ? 31 HIS B ND1 1 +ATOM 1066 C CD2 . HIS B 2 31 ? 13.465 74.898 -49.547 1.00 14.99 ? ? ? ? ? ? 31 HIS B CD2 1 +ATOM 1067 C CE1 . HIS B 2 31 ? 14.855 73.229 -49.825 1.00 11.39 ? ? ? ? ? ? 31 HIS B CE1 1 +ATOM 1068 N NE2 . HIS B 2 31 ? 13.587 73.591 -49.959 1.00 5.47 ? ? ? ? ? ? 31 HIS B NE2 1 +ATOM 1069 N N . TYR B 2 32 ? 15.557 77.760 -51.681 1.00 11.92 ? ? ? ? ? ? 32 TYR B N 1 +ATOM 1070 C CA . TYR B 2 32 ? 14.771 77.896 -52.927 1.00 12.20 ? ? ? ? ? ? 32 TYR B CA 1 +ATOM 1071 C C . TYR B 2 32 ? 15.646 77.342 -54.070 1.00 12.61 ? ? ? ? ? ? 32 TYR B C 1 +ATOM 1072 O O . TYR B 2 32 ? 16.857 77.145 -53.874 1.00 10.79 ? ? ? ? ? ? 32 TYR B O 1 +ATOM 1073 C CB . TYR B 2 32 ? 14.534 79.343 -53.236 1.00 12.35 ? ? ? ? ? ? 32 TYR B CB 1 +ATOM 1074 C CG . TYR B 2 32 ? 15.805 80.063 -53.151 1.00 12.45 ? ? ? ? ? ? 32 TYR B CG 1 +ATOM 1075 C CD1 . TYR B 2 32 ? 16.803 79.780 -54.022 1.00 7.96 ? ? ? ? ? ? 32 TYR B CD1 1 +ATOM 1076 C CD2 . TYR B 2 32 ? 16.029 81.005 -52.146 1.00 10.10 ? ? ? ? ? ? 32 TYR B CD2 1 +ATOM 1077 C CE1 . TYR B 2 32 ? 18.015 80.430 -53.913 1.00 11.27 ? ? ? ? ? ? 32 TYR B CE1 1 +ATOM 1078 C CE2 . TYR B 2 32 ? 17.196 81.659 -52.046 1.00 11.49 ? ? ? ? ? ? 32 TYR B CE2 1 +ATOM 1079 C CZ . TYR B 2 32 ? 18.206 81.364 -52.904 1.00 13.57 ? ? ? ? ? ? 32 TYR B CZ 1 +ATOM 1080 O OH . TYR B 2 32 ? 19.445 81.985 -52.705 1.00 15.12 ? ? ? ? ? ? 32 TYR B OH 1 +ATOM 1081 N N . VAL B 2 33 ? 15.053 77.207 -55.268 1.00 9.92 ? ? ? ? ? ? 33 VAL B N 1 +ATOM 1082 C CA . VAL B 2 33 ? 15.792 76.815 -56.413 1.00 7.41 ? ? ? ? ? ? 33 VAL B CA 1 +ATOM 1083 C C . VAL B 2 33 ? 15.738 77.982 -57.313 1.00 9.49 ? ? ? ? ? ? 33 VAL B C 1 +ATOM 1084 O O . VAL B 2 33 ? 14.617 78.528 -57.530 1.00 7.51 ? ? ? ? ? ? 33 VAL B O 1 +ATOM 1085 C CB . VAL B 2 33 ? 15.069 75.631 -57.030 1.00 7.08 ? ? ? ? ? ? 33 VAL B CB 1 +ATOM 1086 C CG1 . VAL B 2 33 ? 15.556 75.285 -58.414 1.00 2.45 ? ? ? ? ? ? 33 VAL B CG1 1 +ATOM 1087 C CG2 . VAL B 2 33 ? 15.150 74.529 -56.135 1.00 5.59 ? ? ? ? ? ? 33 VAL B CG2 1 +ATOM 1088 N N . SER B 2 34 ? 16.898 78.390 -57.879 1.00 8.50 ? ? ? ? ? ? 34 SER B N 1 +ATOM 1089 C CA . SER B 2 34 ? 16.866 79.564 -58.721 1.00 9.28 ? ? ? ? ? ? 34 SER B CA 1 +ATOM 1090 C C . SER B 2 34 ? 17.727 79.393 -59.896 1.00 10.37 ? ? ? ? ? ? 34 SER B C 1 +ATOM 1091 O O . SER B 2 34 ? 18.939 79.451 -59.788 1.00 14.13 ? ? ? ? ? ? 34 SER B O 1 +ATOM 1092 C CB . SER B 2 34 ? 17.181 80.861 -58.005 1.00 10.40 ? ? ? ? ? ? 34 SER B CB 1 +ATOM 1093 O OG . SER B 2 34 ? 16.973 81.971 -58.909 1.00 9.49 ? ? ? ? ? ? 34 SER B OG 1 +ATOM 1094 N N . ALA B 2 35 ? 17.098 79.261 -61.062 1.00 11.32 ? ? ? ? ? ? 35 ALA B N 1 +ATOM 1095 C CA . ALA B 2 35 ? 17.828 79.044 -62.324 1.00 9.78 ? ? ? ? ? ? 35 ALA B CA 1 +ATOM 1096 C C . ALA B 2 35 ? 17.370 80.112 -63.260 1.00 8.82 ? ? ? ? ? ? 35 ALA B C 1 +ATOM 1097 O O . ALA B 2 35 ? 16.275 80.511 -63.151 1.00 6.77 ? ? ? ? ? ? 35 ALA B O 1 +ATOM 1098 C CB . ALA B 2 35 ? 17.474 77.737 -62.932 1.00 9.96 ? ? ? ? ? ? 35 ALA B CB 1 +ATOM 1099 N N . THR B 2 36 ? 18.220 80.489 -64.208 1.00 10.12 ? ? ? ? ? ? 36 THR B N 1 +ATOM 1100 C CA . THR B 2 36 ? 18.011 81.657 -65.118 1.00 11.05 ? ? ? ? ? ? 36 THR B CA 1 +ATOM 1101 C C . THR B 2 36 ? 18.294 81.320 -66.544 1.00 12.61 ? ? ? ? ? ? 36 THR B C 1 +ATOM 1102 O O . THR B 2 36 ? 19.354 80.861 -66.853 1.00 10.92 ? ? ? ? ? ? 36 THR B O 1 +ATOM 1103 C CB . THR B 2 36 ? 18.942 82.743 -64.777 1.00 11.66 ? ? ? ? ? ? 36 THR B CB 1 +ATOM 1104 O OG1 . THR B 2 36 ? 18.747 82.955 -63.382 1.00 15.75 ? ? ? ? ? ? 36 THR B OG1 1 +ATOM 1105 C CG2 . THR B 2 36 ? 18.594 84.074 -65.630 1.00 11.27 ? ? ? ? ? ? 36 THR B CG2 1 +ATOM 1106 N N . LYS B 2 37 ? 17.296 81.531 -67.430 1.00 14.89 ? ? ? ? ? ? 37 LYS B N 1 +ATOM 1107 C CA . LYS B 2 37 ? 17.543 81.310 -68.814 1.00 13.99 ? ? ? ? ? ? 37 LYS B CA 1 +ATOM 1108 C C . LYS B 2 37 ? 17.984 79.844 -68.958 1.00 14.22 ? ? ? ? ? ? 37 LYS B C 1 +ATOM 1109 O O . LYS B 2 37 ? 19.196 79.574 -69.047 1.00 11.92 ? ? ? ? ? ? 37 LYS B O 1 +ATOM 1110 C CB . LYS B 2 37 ? 18.653 82.324 -69.197 1.00 14.69 ? ? ? ? ? ? 37 LYS B CB 1 +ATOM 1111 C CG . LYS B 2 37 ? 19.098 82.350 -70.666 1.00 14.92 ? ? ? ? ? ? 37 LYS B CG 1 +ATOM 1112 C CD . LYS B 2 37 ? 20.481 83.023 -70.818 1.00 15.90 ? ? ? ? ? ? 37 LYS B CD 1 +ATOM 1113 C CE . LYS B 2 37 ? 21.493 82.531 -69.826 1.00 18.89 ? ? ? ? ? ? 37 LYS B CE 1 +ATOM 1114 N NZ . LYS B 2 37 ? 22.701 83.497 -70.086 1.00 25.94 ? ? ? ? ? ? 37 LYS B NZ 1 +ATOM 1115 N N . VAL B 2 38 ? 17.018 78.889 -68.941 1.00 14.33 ? ? ? ? ? ? 38 VAL B N 1 +ATOM 1116 C CA . VAL B 2 38 ? 17.333 77.460 -69.217 1.00 8.47 ? ? ? ? ? ? 38 VAL B CA 1 +ATOM 1117 C C . VAL B 2 38 ? 16.156 76.741 -69.917 1.00 11.64 ? ? ? ? ? ? 38 VAL B C 1 +ATOM 1118 O O . VAL B 2 38 ? 15.036 77.291 -70.018 1.00 11.70 ? ? ? ? ? ? 38 VAL B O 1 +ATOM 1119 C CB . VAL B 2 38 ? 17.549 76.692 -67.969 1.00 9.41 ? ? ? ? ? ? 38 VAL B CB 1 +ATOM 1120 C CG1 . VAL B 2 38 ? 18.761 77.135 -67.216 1.00 5.49 ? ? ? ? ? ? 38 VAL B CG1 1 +ATOM 1121 C CG2 . VAL B 2 38 ? 16.192 76.623 -66.976 1.00 3.34 ? ? ? ? ? ? 38 VAL B CG2 1 +ATOM 1122 N N . LYS B 2 39 ? 16.348 75.481 -70.341 1.00 8.26 ? ? ? ? ? ? 39 LYS B N 1 +ATOM 1123 C CA . LYS B 2 39 ? 15.260 74.869 -70.996 1.00 7.03 ? ? ? ? ? ? 39 LYS B CA 1 +ATOM 1124 C C . LYS B 2 39 ? 15.158 73.459 -70.546 1.00 7.23 ? ? ? ? ? ? 39 LYS B C 1 +ATOM 1125 O O . LYS B 2 39 ? 16.188 72.769 -70.251 1.00 4.87 ? ? ? ? ? ? 39 LYS B O 1 +ATOM 1126 C CB . LYS B 2 39 ? 15.431 74.849 -72.513 1.00 8.92 ? ? ? ? ? ? 39 LYS B CB 1 +ATOM 1127 C CG . LYS B 2 39 ? 14.042 74.528 -73.349 1.00 8.95 ? ? ? ? ? ? 39 LYS B CG 1 +ATOM 1128 C CD . LYS B 2 39 ? 14.417 74.176 -74.848 1.00 5.73 ? ? ? ? ? ? 39 LYS B CD 1 +ATOM 1129 C CE . LYS B 2 39 ? 15.312 75.405 -75.341 1.00 11.99 ? ? ? ? ? ? 39 LYS B CE 1 +ATOM 1130 N NZ . LYS B 2 39 ? 15.446 75.446 -76.803 1.00 16.06 ? ? ? ? ? ? 39 LYS B NZ 1 +ATOM 1131 N N . SER B 2 40 ? 13.887 73.080 -70.432 1.00 4.91 ? ? ? ? ? ? 40 SER B N 1 +ATOM 1132 C CA . SER B 2 40 ? 13.521 71.755 -69.977 1.00 6.31 ? ? ? ? ? ? 40 SER B CA 1 +ATOM 1133 C C . SER B 2 40 ? 14.456 70.798 -70.680 1.00 4.19 ? ? ? ? ? ? 40 SER B C 1 +ATOM 1134 O O . SER B 2 40 ? 14.844 71.105 -71.730 1.00 7.46 ? ? ? ? ? ? 40 SER B O 1 +ATOM 1135 C CB . SER B 2 40 ? 12.115 71.366 -70.441 1.00 3.16 ? ? ? ? ? ? 40 SER B CB 1 +ATOM 1136 O OG . SER B 2 40 ? 12.137 69.930 -70.572 1.00 4.42 ? ? ? ? ? ? 40 SER B OG 1 +ATOM 1137 N N . VAL B 2 41 ? 14.734 69.669 -70.124 1.00 4.68 ? ? ? ? ? ? 41 VAL B N 1 +ATOM 1138 C CA . VAL B 2 41 ? 15.584 68.637 -70.775 1.00 5.16 ? ? ? ? ? ? 41 VAL B CA 1 +ATOM 1139 C C . VAL B 2 41 ? 15.081 67.212 -70.608 1.00 6.17 ? ? ? ? ? ? 41 VAL B C 1 +ATOM 1140 O O . VAL B 2 41 ? 15.809 66.230 -70.835 1.00 8.77 ? ? ? ? ? ? 41 VAL B O 1 +ATOM 1141 C CB . VAL B 2 41 ? 16.973 68.667 -70.217 1.00 3.62 ? ? ? ? ? ? 41 VAL B CB 1 +ATOM 1142 C CG1 . VAL B 2 41 ? 17.543 70.203 -70.141 1.00 2.00 ? ? ? ? ? ? 41 VAL B CG1 1 +ATOM 1143 C CG2 . VAL B 2 41 ? 16.981 68.059 -68.909 1.00 2.37 ? ? ? ? ? ? 41 VAL B CG2 1 +ATOM 1144 N N . ASP B 2 42 ? 13.868 67.049 -70.145 1.00 7.39 ? ? ? ? ? ? 42 ASP B N 1 +ATOM 1145 C CA . ASP B 2 42 ? 13.306 65.666 -70.092 1.00 9.19 ? ? ? ? ? ? 42 ASP B CA 1 +ATOM 1146 C C . ASP B 2 42 ? 11.941 65.741 -69.522 1.00 8.29 ? ? ? ? ? ? 42 ASP B C 1 +ATOM 1147 O O . ASP B 2 42 ? 11.325 66.848 -69.425 1.00 9.02 ? ? ? ? ? ? 42 ASP B O 1 +ATOM 1148 C CB . ASP B 2 42 ? 14.161 64.741 -69.201 1.00 8.49 ? ? ? ? ? ? 42 ASP B CB 1 +ATOM 1149 C CG . ASP B 2 42 ? 13.714 63.283 -69.281 1.00 12.22 ? ? ? ? ? ? 42 ASP B CG 1 +ATOM 1150 O OD1 . ASP B 2 42 ? 14.480 62.410 -68.854 1.00 9.11 ? ? ? ? ? ? 42 ASP B OD1 1 +ATOM 1151 O OD2 . ASP B 2 42 ? 12.595 62.983 -69.819 1.00 14.09 ? ? ? ? ? ? 42 ASP B OD2 1 +ATOM 1152 N N . LYS B 2 43 ? 11.473 64.586 -69.038 1.00 8.95 ? ? ? ? ? ? 43 LYS B N 1 +ATOM 1153 C CA . LYS B 2 43 ? 10.139 64.519 -68.495 1.00 7.59 ? ? ? ? ? ? 43 LYS B CA 1 +ATOM 1154 C C . LYS B 2 43 ? 9.684 63.146 -68.063 1.00 10.74 ? ? ? ? ? ? 43 LYS B C 1 +ATOM 1155 O O . LYS B 2 43 ? 10.015 62.135 -68.714 1.00 10.33 ? ? ? ? ? ? 43 LYS B O 1 +ATOM 1156 C CB . LYS B 2 43 ? 9.253 65.059 -69.569 1.00 5.57 ? ? ? ? ? ? 43 LYS B CB 1 +ATOM 1157 C CG . LYS B 2 43 ? 7.828 64.484 -69.586 1.00 10.36 ? ? ? ? ? ? 43 LYS B CG 1 +ATOM 1158 C CD . LYS B 2 43 ? 6.985 64.859 -70.881 1.00 3.92 ? ? ? ? ? ? 43 LYS B CD 1 +ATOM 1159 C CE . LYS B 2 43 ? 6.779 66.394 -71.226 1.00 11.54 ? ? ? ? ? ? 43 LYS B CE 1 +ATOM 1160 N NZ . LYS B 2 43 ? 5.771 67.268 -70.464 1.00 12.95 ? ? ? ? ? ? 43 LYS B NZ 1 +ATOM 1161 N N . PHE B 2 44 ? 8.899 63.089 -66.973 1.00 13.77 ? ? ? ? ? ? 44 PHE B N 1 +ATOM 1162 C CA . PHE B 2 44 ? 8.231 61.846 -66.431 1.00 13.20 ? ? ? ? ? ? 44 PHE B CA 1 +ATOM 1163 C C . PHE B 2 44 ? 6.713 61.771 -66.767 1.00 13.65 ? ? ? ? ? ? 44 PHE B C 1 +ATOM 1164 O O . PHE B 2 44 ? 6.333 61.164 -67.764 1.00 14.30 ? ? ? ? ? ? 44 PHE B O 1 +ATOM 1165 C CB . PHE B 2 44 ? 8.265 61.820 -64.913 1.00 15.36 ? ? ? ? ? ? 44 PHE B CB 1 +ATOM 1166 C CG . PHE B 2 44 ? 7.633 60.568 -64.303 1.00 18.19 ? ? ? ? ? ? 44 PHE B CG 1 +ATOM 1167 C CD1 . PHE B 2 44 ? 7.180 60.562 -63.004 1.00 25.22 ? ? ? ? ? ? 44 PHE B CD1 1 +ATOM 1168 C CD2 . PHE B 2 44 ? 7.398 59.431 -65.070 1.00 23.88 ? ? ? ? ? ? 44 PHE B CD2 1 +ATOM 1169 C CE1 . PHE B 2 44 ? 6.605 59.390 -62.409 1.00 26.02 ? ? ? ? ? ? 44 PHE B CE1 1 +ATOM 1170 C CE2 . PHE B 2 44 ? 6.800 58.257 -64.475 1.00 24.48 ? ? ? ? ? ? 44 PHE B CE2 1 +ATOM 1171 C CZ . PHE B 2 44 ? 6.431 58.275 -63.141 1.00 25.14 ? ? ? ? ? ? 44 PHE B CZ 1 +ATOM 1172 N N . LEU B 2 45 ? 5.846 62.308 -65.937 1.00 10.95 ? ? ? ? ? ? 45 LEU B N 1 +ATOM 1173 C CA . LEU B 2 45 ? 4.420 62.211 -66.290 1.00 13.95 ? ? ? ? ? ? 45 LEU B CA 1 +ATOM 1174 C C . LEU B 2 45 ? 4.007 63.403 -67.129 1.00 13.43 ? ? ? ? ? ? 45 LEU B C 1 +ATOM 1175 O O . LEU B 2 45 ? 4.714 64.387 -67.080 1.00 13.44 ? ? ? ? ? ? 45 LEU B O 1 +ATOM 1176 C CB . LEU B 2 45 ? 3.533 62.034 -65.052 1.00 12.98 ? ? ? ? ? ? 45 LEU B CB 1 +ATOM 1177 C CG . LEU B 2 45 ? 3.491 60.557 -64.573 1.00 17.93 ? ? ? ? ? ? 45 LEU B CG 1 +ATOM 1178 C CD1 . LEU B 2 45 ? 2.605 60.444 -63.348 1.00 15.62 ? ? ? ? ? ? 45 LEU B CD1 1 +ATOM 1179 C CD2 . LEU B 2 45 ? 2.989 59.653 -65.701 1.00 18.26 ? ? ? ? ? ? 45 LEU B CD2 1 +ATOM 1180 N N . ALA B 2 46 ? 2.807 63.332 -67.766 1.00 15.53 ? ? ? ? ? ? 46 ALA B N 1 +ATOM 1181 C CA . ALA B 2 46 ? 2.294 64.222 -68.816 1.00 13.36 ? ? ? ? ? ? 46 ALA B CA 1 +ATOM 1182 C C . ALA B 2 46 ? 2.261 65.697 -68.384 1.00 14.37 ? ? ? ? ? ? 46 ALA B C 1 +ATOM 1183 O O . ALA B 2 46 ? 1.548 66.560 -68.990 1.00 16.33 ? ? ? ? ? ? 46 ALA B O 1 +ATOM 1184 C CB . ALA B 2 46 ? 0.974 63.805 -69.171 1.00 15.72 ? ? ? ? ? ? 46 ALA B CB 1 +ATOM 1185 N N . HIS B 2 47 ? 2.986 65.981 -67.335 1.00 11.62 ? ? ? ? ? ? 47 HIS B N 1 +ATOM 1186 C CA . HIS B 2 47 ? 2.946 67.269 -66.763 1.00 12.15 ? ? ? ? ? ? 47 HIS B CA 1 +ATOM 1187 C C . HIS B 2 47 ? 4.089 67.604 -65.841 1.00 12.13 ? ? ? ? ? ? 47 HIS B C 1 +ATOM 1188 O O . HIS B 2 47 ? 3.843 68.485 -65.023 1.00 16.78 ? ? ? ? ? ? 47 HIS B O 1 +ATOM 1189 C CB . HIS B 2 47 ? 1.627 67.475 -65.997 1.00 11.30 ? ? ? ? ? ? 47 HIS B CB 1 +ATOM 1190 C CG . HIS B 2 47 ? 1.524 66.644 -64.769 1.00 8.04 ? ? ? ? ? ? 47 HIS B CG 1 +ATOM 1191 N ND1 . HIS B 2 47 ? 1.415 65.265 -64.818 1.00 11.28 ? ? ? ? ? ? 47 HIS B ND1 1 +ATOM 1192 C CD2 . HIS B 2 47 ? 1.572 66.966 -63.462 1.00 9.91 ? ? ? ? ? ? 47 HIS B CD2 1 +ATOM 1193 C CE1 . HIS B 2 47 ? 1.331 64.779 -63.591 1.00 12.14 ? ? ? ? ? ? 47 HIS B CE1 1 +ATOM 1194 N NE2 . HIS B 2 47 ? 1.447 65.780 -62.744 1.00 11.10 ? ? ? ? ? ? 47 HIS B NE2 1 +ATOM 1195 N N . ASP B 2 48 ? 5.329 67.095 -66.039 1.00 10.44 ? ? ? ? ? ? 48 ASP B N 1 +ATOM 1196 C CA . ASP B 2 48 ? 6.482 67.608 -65.281 1.00 10.07 ? ? ? ? ? ? 48 ASP B CA 1 +ATOM 1197 C C . ASP B 2 48 ? 7.732 67.723 -66.130 1.00 11.73 ? ? ? ? ? ? 48 ASP B C 1 +ATOM 1198 O O . ASP B 2 48 ? 8.044 66.806 -66.774 1.00 12.14 ? ? ? ? ? ? 48 ASP B O 1 +ATOM 1199 C CB . ASP B 2 48 ? 6.804 66.628 -64.196 1.00 10.01 ? ? ? ? ? ? 48 ASP B CB 1 +ATOM 1200 C CG . ASP B 2 48 ? 7.151 65.308 -64.774 1.00 12.06 ? ? ? ? ? ? 48 ASP B CG 1 +ATOM 1201 O OD1 . ASP B 2 48 ? 6.255 64.716 -65.450 1.00 16.00 ? ? ? ? ? ? 48 ASP B OD1 1 +ATOM 1202 O OD2 . ASP B 2 48 ? 8.334 64.933 -64.674 1.00 10.05 ? ? ? ? ? ? 48 ASP B OD2 1 +ATOM 1203 N N . LEU B 2 49 ? 8.419 68.874 -66.147 1.00 14.01 ? ? ? ? ? ? 49 LEU B N 1 +ATOM 1204 C CA . LEU B 2 49 ? 9.622 69.109 -66.936 1.00 11.39 ? ? ? ? ? ? 49 LEU B CA 1 +ATOM 1205 C C . LEU B 2 49 ? 10.864 69.134 -66.050 1.00 10.43 ? ? ? ? ? ? 49 LEU B C 1 +ATOM 1206 O O . LEU B 2 49 ? 10.920 69.975 -65.207 1.00 8.63 ? ? ? ? ? ? 49 LEU B O 1 +ATOM 1207 C CB . LEU B 2 49 ? 9.471 70.402 -67.733 1.00 14.66 ? ? ? ? ? ? 49 LEU B CB 1 +ATOM 1208 C CG . LEU B 2 49 ? 7.996 70.851 -67.931 1.00 11.19 ? ? ? ? ? ? 49 LEU B CG 1 +ATOM 1209 C CD1 . LEU B 2 49 ? 8.099 72.163 -68.333 1.00 10.92 ? ? ? ? ? ? 49 LEU B CD1 1 +ATOM 1210 C CD2 . LEU B 2 49 ? 7.245 70.080 -68.995 1.00 11.02 ? ? ? ? ? ? 49 LEU B CD2 1 +ATOM 1211 N N . ILE B 2 50 ? 11.770 68.146 -66.209 1.00 8.25 ? ? ? ? ? ? 50 ILE B N 1 +ATOM 1212 C CA . ILE B 2 50 ? 13.045 68.051 -65.544 1.00 9.33 ? ? ? ? ? ? 50 ILE B CA 1 +ATOM 1213 C C . ILE B 2 50 ? 14.068 69.010 -66.171 1.00 10.09 ? ? ? ? ? ? 50 ILE B C 1 +ATOM 1214 O O . ILE B 2 50 ? 14.155 69.097 -67.364 1.00 11.32 ? ? ? ? ? ? 50 ILE B O 1 +ATOM 1215 C CB . ILE B 2 50 ? 13.693 66.661 -65.734 1.00 10.94 ? ? ? ? ? ? 50 ILE B CB 1 +ATOM 1216 C CG1 . ILE B 2 50 ? 12.772 65.492 -65.444 1.00 7.35 ? ? ? ? ? ? 50 ILE B CG1 1 +ATOM 1217 C CG2 . ILE B 2 50 ? 15.055 66.522 -64.894 1.00 15.10 ? ? ? ? ? ? 50 ILE B CG2 1 +ATOM 1218 C CD1 . ILE B 2 50 ? 12.196 65.557 -64.237 1.00 19.03 ? ? ? ? ? ? 50 ILE B CD1 1 +ATOM 1219 N N . TYR B 2 51 ? 14.861 69.697 -65.394 1.00 10.16 ? ? ? ? ? ? 51 TYR B N 1 +ATOM 1220 C CA . TYR B 2 51 ? 15.858 70.595 -65.925 1.00 10.62 ? ? ? ? ? ? 51 TYR B CA 1 +ATOM 1221 C C . TYR B 2 51 ? 17.190 70.100 -65.383 1.00 13.67 ? ? ? ? ? ? 51 TYR B C 1 +ATOM 1222 O O . TYR B 2 51 ? 17.173 69.256 -64.457 1.00 13.15 ? ? ? ? ? ? 51 TYR B O 1 +ATOM 1223 C CB . TYR B 2 51 ? 15.580 71.985 -65.381 1.00 9.74 ? ? ? ? ? ? 51 TYR B CB 1 +ATOM 1224 C CG . TYR B 2 51 ? 14.372 72.680 -66.007 1.00 4.41 ? ? ? ? ? ? 51 TYR B CG 1 +ATOM 1225 C CD1 . TYR B 2 51 ? 13.066 72.166 -65.865 1.00 9.42 ? ? ? ? ? ? 51 TYR B CD1 1 +ATOM 1226 C CD2 . TYR B 2 51 ? 14.534 73.789 -66.752 1.00 2.00 ? ? ? ? ? ? 51 TYR B CD2 1 +ATOM 1227 C CE1 . TYR B 2 51 ? 11.920 72.867 -66.435 1.00 3.76 ? ? ? ? ? ? 51 TYR B CE1 1 +ATOM 1228 C CE2 . TYR B 2 51 ? 13.431 74.465 -67.376 1.00 3.37 ? ? ? ? ? ? 51 TYR B CE2 1 +ATOM 1229 C CZ . TYR B 2 51 ? 12.132 73.991 -67.193 1.00 2.47 ? ? ? ? ? ? 51 TYR B CZ 1 +ATOM 1230 O OH . TYR B 2 51 ? 11.103 74.610 -67.833 1.00 2.40 ? ? ? ? ? ? 51 TYR B OH 1 +ATOM 1231 N N . ASN B 2 52 ? 18.309 70.669 -65.826 1.00 11.97 ? ? ? ? ? ? 52 ASN B N 1 +ATOM 1232 C CA . ASN B 2 52 ? 19.512 70.170 -65.302 1.00 16.18 ? ? ? ? ? ? 52 ASN B CA 1 +ATOM 1233 C C . ASN B 2 52 ? 20.011 71.357 -64.563 1.00 18.09 ? ? ? ? ? ? 52 ASN B C 1 +ATOM 1234 O O . ASN B 2 52 ? 20.932 72.001 -65.058 1.00 16.56 ? ? ? ? ? ? 52 ASN B O 1 +ATOM 1235 C CB . ASN B 2 52 ? 20.539 69.722 -66.381 1.00 14.82 ? ? ? ? ? ? 52 ASN B CB 1 +ATOM 1236 C CG . ASN B 2 52 ? 20.068 68.591 -67.201 1.00 18.24 ? ? ? ? ? ? 52 ASN B CG 1 +ATOM 1237 O OD1 . ASN B 2 52 ? 19.771 67.528 -66.662 1.00 22.02 ? ? ? ? ? ? 52 ASN B OD1 1 +ATOM 1238 N ND2 . ASN B 2 52 ? 19.954 68.790 -68.538 1.00 15.48 ? ? ? ? ? ? 52 ASN B ND2 1 +ATOM 1239 N N . ILE B 2 53 ? 19.397 71.620 -63.404 1.00 19.01 ? ? ? ? ? ? 53 ILE B N 1 +ATOM 1240 C CA . ILE B 2 53 ? 19.784 72.713 -62.507 1.00 18.95 ? ? ? ? ? ? 53 ILE B CA 1 +ATOM 1241 C C . ILE B 2 53 ? 20.574 72.138 -61.328 1.00 19.83 ? ? ? ? ? ? 53 ILE B C 1 +ATOM 1242 O O . ILE B 2 53 ? 20.063 71.356 -60.587 1.00 18.44 ? ? ? ? ? ? 53 ILE B O 1 +ATOM 1243 C CB . ILE B 2 53 ? 18.514 73.413 -61.941 1.00 18.10 ? ? ? ? ? ? 53 ILE B CB 1 +ATOM 1244 C CG1 . ILE B 2 53 ? 17.650 74.111 -63.022 1.00 20.40 ? ? ? ? ? ? 53 ILE B CG1 1 +ATOM 1245 C CG2 . ILE B 2 53 ? 18.850 74.429 -60.893 1.00 15.21 ? ? ? ? ? ? 53 ILE B CG2 1 +ATOM 1246 C CD1 . ILE B 2 53 ? 18.495 74.743 -64.053 1.00 28.21 ? ? ? ? ? ? 53 ILE B CD1 1 +ATOM 1247 N N . SER B 2 54 ? 21.773 72.639 -61.067 1.00 20.41 ? ? ? ? ? ? 54 SER B N 1 +ATOM 1248 C CA . SER B 2 54 ? 22.556 72.066 -59.997 1.00 19.93 ? ? ? ? ? ? 54 SER B CA 1 +ATOM 1249 C C . SER B 2 54 ? 22.663 72.786 -58.690 1.00 21.74 ? ? ? ? ? ? 54 SER B C 1 +ATOM 1250 O O . SER B 2 54 ? 23.084 73.939 -58.644 1.00 22.49 ? ? ? ? ? ? 54 SER B O 1 +ATOM 1251 C CB . SER B 2 54 ? 24.016 71.951 -60.412 1.00 19.12 ? ? ? ? ? ? 54 SER B CB 1 +ATOM 1252 O OG . SER B 2 54 ? 24.117 71.236 -61.577 1.00 19.90 ? ? ? ? ? ? 54 SER B OG 1 +ATOM 1253 N N . ASP B 2 55 ? 22.484 72.032 -57.619 1.00 24.40 ? ? ? ? ? ? 55 ASP B N 1 +ATOM 1254 C CA . ASP B 2 55 ? 22.631 72.525 -56.276 1.00 27.39 ? ? ? ? ? ? 55 ASP B CA 1 +ATOM 1255 C C . ASP B 2 55 ? 23.850 73.400 -56.170 1.00 28.79 ? ? ? ? ? ? 55 ASP B C 1 +ATOM 1256 O O . ASP B 2 55 ? 24.937 72.900 -56.246 1.00 29.60 ? ? ? ? ? ? 55 ASP B O 1 +ATOM 1257 C CB . ASP B 2 55 ? 22.775 71.310 -55.333 1.00 28.70 ? ? ? ? ? ? 55 ASP B CB 1 +ATOM 1258 C CG . ASP B 2 55 ? 22.622 71.670 -53.853 1.00 28.72 ? ? ? ? ? ? 55 ASP B CG 1 +ATOM 1259 O OD1 . ASP B 2 55 ? 22.728 70.776 -52.983 1.00 21.42 ? ? ? ? ? ? 55 ASP B OD1 1 +ATOM 1260 O OD2 . ASP B 2 55 ? 22.423 72.871 -53.570 1.00 29.02 ? ? ? ? ? ? 55 ASP B OD2 1 +ATOM 1261 N N . LYS B 2 56 ? 23.689 74.715 -55.947 1.00 30.83 ? ? ? ? ? ? 56 LYS B N 1 +ATOM 1262 C CA . LYS B 2 56 ? 24.874 75.548 -55.684 1.00 30.73 ? ? ? ? ? ? 56 LYS B CA 1 +ATOM 1263 C C . LYS B 2 56 ? 25.373 75.552 -54.230 1.00 30.90 ? ? ? ? ? ? 56 LYS B C 1 +ATOM 1264 O O . LYS B 2 56 ? 26.582 75.461 -53.950 1.00 32.61 ? ? ? ? ? ? 56 LYS B O 1 +ATOM 1265 C CB . LYS B 2 56 ? 24.687 76.960 -56.247 1.00 31.60 ? ? ? ? ? ? 56 LYS B CB 1 +ATOM 1266 C CG . LYS B 2 56 ? 25.160 77.072 -57.720 1.00 32.82 ? ? ? ? ? ? 56 LYS B CG 1 +ATOM 1267 C CD . LYS B 2 56 ? 26.585 76.462 -57.886 1.00 37.24 ? ? ? ? ? ? 56 LYS B CD 1 +ATOM 1268 C CE . LYS B 2 56 ? 26.706 75.575 -59.119 1.00 35.70 ? ? ? ? ? ? 56 LYS B CE 1 +ATOM 1269 N NZ . LYS B 2 56 ? 26.428 76.315 -60.371 1.00 35.95 ? ? ? ? ? ? 56 LYS B NZ 1 +ATOM 1270 N N . LYS B 2 57 ? 24.428 75.645 -53.310 1.00 31.60 ? ? ? ? ? ? 57 LYS B N 1 +ATOM 1271 C CA . LYS B 2 57 ? 24.639 75.634 -51.870 1.00 31.24 ? ? ? ? ? ? 57 LYS B CA 1 +ATOM 1272 C C . LYS B 2 57 ? 25.322 74.360 -51.418 1.00 30.68 ? ? ? ? ? ? 57 LYS B C 1 +ATOM 1273 O O . LYS B 2 57 ? 26.396 74.421 -50.916 1.00 28.36 ? ? ? ? ? ? 57 LYS B O 1 +ATOM 1274 C CB . LYS B 2 57 ? 23.295 75.785 -51.152 1.00 31.97 ? ? ? ? ? ? 57 LYS B CB 1 +ATOM 1275 C CG . LYS B 2 57 ? 22.915 77.245 -50.724 1.00 33.43 ? ? ? ? ? ? 57 LYS B CG 1 +ATOM 1276 C CD . LYS B 2 57 ? 22.763 78.189 -51.967 1.00 38.46 ? ? ? ? ? ? 57 LYS B CD 1 +ATOM 1277 C CE . LYS B 2 57 ? 21.830 79.384 -51.702 1.00 38.33 ? ? ? ? ? ? 57 LYS B CE 1 +ATOM 1278 N NZ . LYS B 2 57 ? 20.614 78.991 -50.937 1.00 33.85 ? ? ? ? ? ? 57 LYS B NZ 1 +ATOM 1279 N N . LEU B 2 58 ? 24.698 73.204 -51.613 1.00 31.37 ? ? ? ? ? ? 58 LEU B N 1 +ATOM 1280 C CA . LEU B 2 58 ? 25.336 71.948 -51.168 1.00 31.93 ? ? ? ? ? ? 58 LEU B CA 1 +ATOM 1281 C C . LEU B 2 58 ? 25.752 71.059 -52.354 1.00 31.95 ? ? ? ? ? ? 58 LEU B C 1 +ATOM 1282 O O . LEU B 2 58 ? 26.643 71.387 -53.145 1.00 32.26 ? ? ? ? ? ? 58 LEU B O 1 +ATOM 1283 C CB . LEU B 2 58 ? 24.392 71.172 -50.259 1.00 32.96 ? ? ? ? ? ? 58 LEU B CB 1 +ATOM 1284 C CG . LEU B 2 58 ? 23.395 71.988 -49.404 1.00 32.02 ? ? ? ? ? ? 58 LEU B CG 1 +ATOM 1285 C CD1 . LEU B 2 58 ? 22.251 71.121 -48.917 1.00 36.53 ? ? ? ? ? ? 58 LEU B CD1 1 +ATOM 1286 C CD2 . LEU B 2 58 ? 24.084 72.609 -48.210 1.00 34.80 ? ? ? ? ? ? 58 LEU B CD2 1 +ATOM 1287 N N . LYS B 2 59 ? 25.098 69.921 -52.485 1.00 31.56 ? ? ? ? ? ? 59 LYS B N 1 +ATOM 1288 C CA . LYS B 2 59 ? 25.498 68.925 -53.512 1.00 30.11 ? ? ? ? ? ? 59 LYS B CA 1 +ATOM 1289 C C . LYS B 2 59 ? 24.412 67.847 -53.648 1.00 27.60 ? ? ? ? ? ? 59 LYS B C 1 +ATOM 1290 O O . LYS B 2 59 ? 24.633 66.702 -54.165 1.00 25.06 ? ? ? ? ? ? 59 LYS B O 1 +ATOM 1291 C CB . LYS B 2 59 ? 26.889 68.313 -53.230 1.00 30.42 ? ? ? ? ? ? 59 LYS B CB 1 +ATOM 1292 C CG . LYS B 2 59 ? 27.120 67.821 -51.786 1.00 33.62 ? ? ? ? ? ? 59 LYS B CG 1 +ATOM 1293 C CD . LYS B 2 59 ? 28.487 67.027 -51.655 1.00 32.10 ? ? ? ? ? ? 59 LYS B CD 1 +ATOM 1294 C CE . LYS B 2 59 ? 28.596 66.317 -50.318 1.00 35.13 ? ? ? ? ? ? 59 LYS B CE 1 +ATOM 1295 N NZ . LYS B 2 59 ? 29.742 65.287 -50.286 1.00 37.19 ? ? ? ? ? ? 59 LYS B NZ 1 +ATOM 1296 N N . ASN B 2 60 ? 23.215 68.265 -53.235 1.00 25.43 ? ? ? ? ? ? 60 ASN B N 1 +ATOM 1297 C CA . ASN B 2 60 ? 22.065 67.375 -53.182 1.00 25.07 ? ? ? ? ? ? 60 ASN B CA 1 +ATOM 1298 C C . ASN B 2 60 ? 21.634 66.986 -54.603 1.00 23.02 ? ? ? ? ? ? 60 ASN B C 1 +ATOM 1299 O O . ASN B 2 60 ? 21.571 65.851 -54.845 1.00 23.53 ? ? ? ? ? ? 60 ASN B O 1 +ATOM 1300 C CB . ASN B 2 60 ? 20.943 67.975 -52.301 1.00 24.37 ? ? ? ? ? ? 60 ASN B CB 1 +ATOM 1301 C CG . ASN B 2 60 ? 21.513 68.539 -51.004 1.00 29.91 ? ? ? ? ? ? 60 ASN B CG 1 +ATOM 1302 O OD1 . ASN B 2 60 ? 22.355 67.865 -50.312 1.00 22.22 ? ? ? ? ? ? 60 ASN B OD1 1 +ATOM 1303 N ND2 . ASN B 2 60 ? 21.158 69.825 -50.702 1.00 26.60 ? ? ? ? ? ? 60 ASN B ND2 1 +ATOM 1304 N N . TYR B 2 61 ? 21.386 67.925 -55.539 1.00 22.28 ? ? ? ? ? ? 61 TYR B N 1 +ATOM 1305 C CA . TYR B 2 61 ? 20.766 67.595 -56.850 1.00 21.25 ? ? ? ? ? ? 61 TYR B CA 1 +ATOM 1306 C C . TYR B 2 61 ? 21.603 68.088 -57.992 1.00 19.95 ? ? ? ? ? ? 61 TYR B C 1 +ATOM 1307 O O . TYR B 2 61 ? 22.388 68.957 -57.803 1.00 22.42 ? ? ? ? ? ? 61 TYR B O 1 +ATOM 1308 C CB . TYR B 2 61 ? 19.317 68.143 -56.927 1.00 20.47 ? ? ? ? ? ? 61 TYR B CB 1 +ATOM 1309 C CG . TYR B 2 61 ? 19.231 69.645 -56.725 1.00 22.50 ? ? ? ? ? ? 61 TYR B CG 1 +ATOM 1310 C CD1 . TYR B 2 61 ? 19.603 70.503 -57.744 1.00 17.96 ? ? ? ? ? ? 61 TYR B CD1 1 +ATOM 1311 C CD2 . TYR B 2 61 ? 18.819 70.185 -55.508 1.00 22.53 ? ? ? ? ? ? 61 TYR B CD2 1 +ATOM 1312 C CE1 . TYR B 2 61 ? 19.552 71.866 -57.543 1.00 21.42 ? ? ? ? ? ? 61 TYR B CE1 1 +ATOM 1313 C CE2 . TYR B 2 61 ? 18.791 71.524 -55.288 1.00 18.08 ? ? ? ? ? ? 61 TYR B CE2 1 +ATOM 1314 C CZ . TYR B 2 61 ? 19.175 72.338 -56.311 1.00 18.98 ? ? ? ? ? ? 61 TYR B CZ 1 +ATOM 1315 O OH . TYR B 2 61 ? 19.158 73.620 -56.151 1.00 23.27 ? ? ? ? ? ? 61 TYR B OH 1 +ATOM 1316 N N . ASP B 2 62 ? 21.453 67.527 -59.165 1.00 18.98 ? ? ? ? ? ? 62 ASP B N 1 +ATOM 1317 C CA . ASP B 2 62 ? 21.948 68.124 -60.410 1.00 18.61 ? ? ? ? ? ? 62 ASP B CA 1 +ATOM 1318 C C . ASP B 2 62 ? 20.707 68.334 -61.325 1.00 17.80 ? ? ? ? ? ? 62 ASP B C 1 +ATOM 1319 O O . ASP B 2 62 ? 20.795 68.945 -62.349 1.00 17.30 ? ? ? ? ? ? 62 ASP B O 1 +ATOM 1320 C CB . ASP B 2 62 ? 22.852 67.123 -61.091 1.00 19.51 ? ? ? ? ? ? 62 ASP B CB 1 +ATOM 1321 C CG . ASP B 2 62 ? 22.099 65.851 -61.414 1.00 18.23 ? ? ? ? ? ? 62 ASP B CG 1 +ATOM 1322 O OD1 . ASP B 2 62 ? 22.010 64.964 -60.565 1.00 16.70 ? ? ? ? ? ? 62 ASP B OD1 1 +ATOM 1323 O OD2 . ASP B 2 62 ? 21.558 65.780 -62.505 1.00 24.79 ? ? ? ? ? ? 62 ASP B OD2 1 +ATOM 1324 N N . LYS B 2 63 ? 19.526 67.848 -60.930 1.00 18.24 ? ? ? ? ? ? 63 LYS B N 1 +ATOM 1325 C CA . LYS B 2 63 ? 18.277 67.989 -61.726 1.00 17.27 ? ? ? ? ? ? 63 LYS B CA 1 +ATOM 1326 C C . LYS B 2 63 ? 17.025 68.255 -60.877 1.00 16.44 ? ? ? ? ? ? 63 LYS B C 1 +ATOM 1327 O O . LYS B 2 63 ? 17.022 68.000 -59.702 1.00 16.35 ? ? ? ? ? ? 63 LYS B O 1 +ATOM 1328 C CB . LYS B 2 63 ? 18.004 66.723 -62.471 1.00 17.43 ? ? ? ? ? ? 63 LYS B CB 1 +ATOM 1329 C CG . LYS B 2 63 ? 18.989 66.354 -63.557 1.00 18.56 ? ? ? ? ? ? 63 LYS B CG 1 +ATOM 1330 C CD . LYS B 2 63 ? 18.273 65.328 -64.583 1.00 19.04 ? ? ? ? ? ? 63 LYS B CD 1 +ATOM 1331 C CE . LYS B 2 63 ? 19.232 64.535 -65.499 1.00 22.68 ? ? ? ? ? ? 63 LYS B CE 1 +ATOM 1332 N NZ . LYS B 2 63 ? 20.351 63.925 -64.725 1.00 20.82 ? ? ? ? ? ? 63 LYS B NZ 1 +ATOM 1333 N N . VAL B 2 64 ? 15.956 68.762 -61.466 1.00 14.94 ? ? ? ? ? ? 64 VAL B N 1 +ATOM 1334 C CA . VAL B 2 64 ? 14.918 69.428 -60.687 1.00 13.39 ? ? ? ? ? ? 64 VAL B CA 1 +ATOM 1335 C C . VAL B 2 64 ? 13.690 69.204 -61.470 1.00 14.07 ? ? ? ? ? ? 64 VAL B C 1 +ATOM 1336 O O . VAL B 2 64 ? 13.659 69.610 -62.662 1.00 13.58 ? ? ? ? ? ? 64 VAL B O 1 +ATOM 1337 C CB . VAL B 2 64 ? 15.129 70.881 -60.563 1.00 13.23 ? ? ? ? ? ? 64 VAL B CB 1 +ATOM 1338 C CG1 . VAL B 2 64 ? 14.106 71.459 -59.685 1.00 13.27 ? ? ? ? ? ? 64 VAL B CG1 1 +ATOM 1339 C CG2 . VAL B 2 64 ? 16.539 71.163 -59.937 1.00 14.70 ? ? ? ? ? ? 64 VAL B CG2 1 +ATOM 1340 N N . LYS B 2 65 ? 12.758 68.457 -60.862 1.00 11.22 ? ? ? ? ? ? 65 LYS B N 1 +ATOM 1341 C CA . LYS B 2 65 ? 11.479 68.023 -61.513 1.00 10.59 ? ? ? ? ? ? 65 LYS B CA 1 +ATOM 1342 C C . LYS B 2 65 ? 10.399 68.943 -61.018 1.00 9.34 ? ? ? ? ? ? 65 LYS B C 1 +ATOM 1343 O O . LYS B 2 65 ? 10.124 68.893 -59.864 1.00 10.41 ? ? ? ? ? ? 65 LYS B O 1 +ATOM 1344 C CB . LYS B 2 65 ? 11.075 66.669 -61.027 1.00 9.02 ? ? ? ? ? ? 65 LYS B CB 1 +ATOM 1345 C CG . LYS B 2 65 ? 9.850 66.003 -61.721 1.00 12.54 ? ? ? ? ? ? 65 LYS B CG 1 +ATOM 1346 C CD . LYS B 2 65 ? 9.549 64.629 -60.972 1.00 10.08 ? ? ? ? ? ? 65 LYS B CD 1 +ATOM 1347 C CE . LYS B 2 65 ? 8.240 64.021 -61.369 1.00 15.90 ? ? ? ? ? ? 65 LYS B CE 1 +ATOM 1348 N NZ . LYS B 2 65 ? 6.934 64.371 -60.782 1.00 11.30 ? ? ? ? ? ? 65 LYS B NZ 1 +ATOM 1349 N N . THR B 2 66 ? 9.829 69.785 -61.846 1.00 5.88 ? ? ? ? ? ? 66 THR B N 1 +ATOM 1350 C CA . THR B 2 66 ? 8.816 70.634 -61.359 1.00 7.32 ? ? ? ? ? ? 66 THR B CA 1 +ATOM 1351 C C . THR B 2 66 ? 7.519 70.173 -61.946 1.00 6.50 ? ? ? ? ? ? 66 THR B C 1 +ATOM 1352 O O . THR B 2 66 ? 7.553 69.747 -63.109 1.00 7.78 ? ? ? ? ? ? 66 THR B O 1 +ATOM 1353 C CB . THR B 2 66 ? 8.992 72.105 -61.878 1.00 7.09 ? ? ? ? ? ? 66 THR B CB 1 +ATOM 1354 O OG1 . THR B 2 66 ? 7.855 72.831 -61.412 1.00 8.11 ? ? ? ? ? ? 66 THR B OG1 1 +ATOM 1355 C CG2 . THR B 2 66 ? 8.875 72.163 -63.350 1.00 2.38 ? ? ? ? ? ? 66 THR B CG2 1 +ATOM 1356 N N . GLU B 2 67 ? 6.431 70.214 -61.200 1.00 4.69 ? ? ? ? ? ? 67 GLU B N 1 +ATOM 1357 C CA . GLU B 2 67 ? 5.170 69.577 -61.684 1.00 7.90 ? ? ? ? ? ? 67 GLU B CA 1 +ATOM 1358 C C . GLU B 2 67 ? 4.184 70.675 -61.809 1.00 7.23 ? ? ? ? ? ? 67 GLU B C 1 +ATOM 1359 O O . GLU B 2 67 ? 4.206 71.534 -60.958 1.00 10.86 ? ? ? ? ? ? 67 GLU B O 1 +ATOM 1360 C CB . GLU B 2 67 ? 4.580 68.526 -60.696 1.00 7.73 ? ? ? ? ? ? 67 GLU B CB 1 +ATOM 1361 C CG . GLU B 2 67 ? 5.458 67.338 -60.426 1.00 8.95 ? ? ? ? ? ? 67 GLU B CG 1 +ATOM 1362 C CD . GLU B 2 67 ? 4.690 66.177 -59.888 1.00 11.55 ? ? ? ? ? ? 67 GLU B CD 1 +ATOM 1363 O OE1 . GLU B 2 67 ? 4.324 66.244 -58.729 1.00 16.77 ? ? ? ? ? ? 67 GLU B OE1 1 +ATOM 1364 O OE2 . GLU B 2 67 ? 4.470 65.142 -60.591 1.00 16.26 ? ? ? ? ? ? 67 GLU B OE2 1 +ATOM 1365 N N . LEU B 2 68 ? 3.365 70.693 -62.850 1.00 8.84 ? ? ? ? ? ? 68 LEU B N 1 +ATOM 1366 C CA . LEU B 2 68 ? 2.462 71.833 -63.143 1.00 9.86 ? ? ? ? ? ? 68 LEU B CA 1 +ATOM 1367 C C . LEU B 2 68 ? 1.027 71.385 -62.992 1.00 10.53 ? ? ? ? ? ? 68 LEU B C 1 +ATOM 1368 O O . LEU B 2 68 ? 0.791 70.184 -62.825 1.00 10.30 ? ? ? ? ? ? 68 LEU B O 1 +ATOM 1369 C CB . LEU B 2 68 ? 2.716 72.295 -64.551 1.00 9.24 ? ? ? ? ? ? 68 LEU B CB 1 +ATOM 1370 C CG . LEU B 2 68 ? 4.027 73.070 -64.676 1.00 7.01 ? ? ? ? ? ? 68 LEU B CG 1 +ATOM 1371 C CD1 . LEU B 2 68 ? 5.248 72.234 -64.901 1.00 17.00 ? ? ? ? ? ? 68 LEU B CD1 1 +ATOM 1372 C CD2 . LEU B 2 68 ? 4.025 74.132 -65.788 1.00 14.31 ? ? ? ? ? ? 68 LEU B CD2 1 +ATOM 1373 N N . LEU B 2 69 ? 0.099 72.328 -63.029 1.00 11.18 ? ? ? ? ? ? 69 LEU B N 1 +ATOM 1374 C CA . LEU B 2 69 ? -1.315 72.050 -62.810 1.00 11.28 ? ? ? ? ? ? 69 LEU B CA 1 +ATOM 1375 C C . LEU B 2 69 ? -1.819 70.892 -63.672 1.00 10.82 ? ? ? ? ? ? 69 LEU B C 1 +ATOM 1376 O O . LEU B 2 69 ? -2.476 69.979 -63.156 1.00 8.92 ? ? ? ? ? ? 69 LEU B O 1 +ATOM 1377 C CB . LEU B 2 69 ? -2.130 73.341 -62.923 1.00 12.67 ? ? ? ? ? ? 69 LEU B CB 1 +ATOM 1378 C CG . LEU B 2 69 ? -3.627 73.149 -62.920 1.00 15.85 ? ? ? ? ? ? 69 LEU B CG 1 +ATOM 1379 C CD1 . LEU B 2 69 ? -4.010 72.221 -61.839 1.00 18.69 ? ? ? ? ? ? 69 LEU B CD1 1 +ATOM 1380 C CD2 . LEU B 2 69 ? -4.286 74.471 -62.738 1.00 17.52 ? ? ? ? ? ? 69 LEU B CD2 1 +ATOM 1381 N N . ASN B 2 70 ? -1.508 70.919 -64.968 1.00 9.53 ? ? ? ? ? ? 70 ASN B N 1 +ATOM 1382 C CA . ASN B 2 70 ? -2.003 69.907 -65.903 1.00 9.06 ? ? ? ? ? ? 70 ASN B CA 1 +ATOM 1383 C C . ASN B 2 70 ? -1.073 69.825 -67.089 1.00 9.38 ? ? ? ? ? ? 70 ASN B C 1 +ATOM 1384 O O . ASN B 2 70 ? -0.050 70.521 -67.152 1.00 10.04 ? ? ? ? ? ? 70 ASN B O 1 +ATOM 1385 C CB . ASN B 2 70 ? -3.409 70.182 -66.411 1.00 6.28 ? ? ? ? ? ? 70 ASN B CB 1 +ATOM 1386 C CG . ASN B 2 70 ? -3.501 71.506 -66.983 1.00 13.91 ? ? ? ? ? ? 70 ASN B CG 1 +ATOM 1387 O OD1 . ASN B 2 70 ? -2.579 71.916 -67.741 1.00 16.29 ? ? ? ? ? ? 70 ASN B OD1 1 +ATOM 1388 N ND2 . ASN B 2 70 ? -4.504 72.305 -66.529 1.00 11.11 ? ? ? ? ? ? 70 ASN B ND2 1 +ATOM 1389 N N . GLU B 2 71 ? -1.424 68.960 -68.016 1.00 7.89 ? ? ? ? ? ? 71 GLU B N 1 +ATOM 1390 C CA . GLU B 2 71 ? -0.676 68.737 -69.198 1.00 7.99 ? ? ? ? ? ? 71 GLU B CA 1 +ATOM 1391 C C . GLU B 2 71 ? -0.468 69.933 -70.108 1.00 9.63 ? ? ? ? ? ? 71 GLU B C 1 +ATOM 1392 O O . GLU B 2 71 ? 0.627 70.112 -70.552 1.00 8.93 ? ? ? ? ? ? 71 GLU B O 1 +ATOM 1393 C CB . GLU B 2 71 ? -1.268 67.546 -69.978 1.00 7.88 ? ? ? ? ? ? 71 GLU B CB 1 +ATOM 1394 C CG . GLU B 2 71 ? -0.765 67.327 -71.345 1.00 8.94 ? ? ? ? ? ? 71 GLU B CG 1 +ATOM 1395 C CD . GLU B 2 71 ? -1.738 66.502 -72.194 1.00 19.55 ? ? ? ? ? ? 71 GLU B CD 1 +ATOM 1396 O OE1 . GLU B 2 71 ? -2.182 65.417 -71.711 1.00 21.09 ? ? ? ? ? ? 71 GLU B OE1 1 +ATOM 1397 O OE2 . GLU B 2 71 ? -2.064 66.942 -73.327 1.00 22.55 ? ? ? ? ? ? 71 GLU B OE2 1 +ATOM 1398 N N . ASP B 2 72 ? -1.517 70.679 -70.516 1.00 14.68 ? ? ? ? ? ? 72 ASP B N 1 +ATOM 1399 C CA . ASP B 2 72 ? -1.301 71.873 -71.390 1.00 13.93 ? ? ? ? ? ? 72 ASP B CA 1 +ATOM 1400 C C . ASP B 2 72 ? -0.493 72.928 -70.793 1.00 14.66 ? ? ? ? ? ? 72 ASP B C 1 +ATOM 1401 O O . ASP B 2 72 ? 0.170 73.716 -71.506 1.00 17.22 ? ? ? ? ? ? 72 ASP B O 1 +ATOM 1402 C CB . ASP B 2 72 ? -2.611 72.412 -71.915 1.00 17.39 ? ? ? ? ? ? 72 ASP B CB 1 +ATOM 1403 C CG . ASP B 2 72 ? -3.429 71.314 -72.501 1.00 19.78 ? ? ? ? ? ? 72 ASP B CG 1 +ATOM 1404 O OD1 . ASP B 2 72 ? -2.947 70.643 -73.464 1.00 21.01 ? ? ? ? ? ? 72 ASP B OD1 1 +ATOM 1405 O OD2 . ASP B 2 72 ? -4.467 71.078 -71.921 1.00 18.49 ? ? ? ? ? ? 72 ASP B OD2 1 +ATOM 1406 N N . LEU B 2 73 ? -0.450 72.988 -69.489 1.00 15.50 ? ? ? ? ? ? 73 LEU B N 1 +ATOM 1407 C CA . LEU B 2 73 ? 0.356 74.077 -68.854 1.00 16.88 ? ? ? ? ? ? 73 LEU B CA 1 +ATOM 1408 C C . LEU B 2 73 ? 1.795 73.598 -68.994 1.00 17.13 ? ? ? ? ? ? 73 LEU B C 1 +ATOM 1409 O O . LEU B 2 73 ? 2.713 74.421 -68.993 1.00 14.55 ? ? ? ? ? ? 73 LEU B O 1 +ATOM 1410 C CB . LEU B 2 73 ? 0.041 74.280 -67.349 1.00 15.61 ? ? ? ? ? ? 73 LEU B CB 1 +ATOM 1411 C CG . LEU B 2 73 ? 0.738 75.289 -66.451 1.00 14.47 ? ? ? ? ? ? 73 LEU B CG 1 +ATOM 1412 C CD1 . LEU B 2 73 ? 0.660 76.606 -67.087 1.00 15.56 ? ? ? ? ? ? 73 LEU B CD1 1 +ATOM 1413 C CD2 . LEU B 2 73 ? -0.027 75.293 -65.170 1.00 12.77 ? ? ? ? ? ? 73 LEU B CD2 1 +ATOM 1414 N N . ALA B 2 74 ? 1.958 72.262 -69.083 1.00 17.65 ? ? ? ? ? ? 74 ALA B N 1 +ATOM 1415 C CA . ALA B 2 74 ? 3.328 71.583 -69.197 1.00 18.93 ? ? ? ? ? ? 74 ALA B CA 1 +ATOM 1416 C C . ALA B 2 74 ? 3.979 72.020 -70.515 1.00 17.88 ? ? ? ? ? ? 74 ALA B C 1 +ATOM 1417 O O . ALA B 2 74 ? 5.065 72.519 -70.526 1.00 19.26 ? ? ? ? ? ? 74 ALA B O 1 +ATOM 1418 C CB . ALA B 2 74 ? 3.180 70.088 -69.191 1.00 17.35 ? ? ? ? ? ? 74 ALA B CB 1 +ATOM 1419 N N . LYS B 2 75 ? 3.242 71.878 -71.613 1.00 16.67 ? ? ? ? ? ? 75 LYS B N 1 +ATOM 1420 C CA . LYS B 2 75 ? 3.692 72.225 -72.929 1.00 14.00 ? ? ? ? ? ? 75 LYS B CA 1 +ATOM 1421 C C . LYS B 2 75 ? 3.926 73.707 -73.032 1.00 14.30 ? ? ? ? ? ? 75 LYS B C 1 +ATOM 1422 O O . LYS B 2 75 ? 5.026 74.104 -73.441 1.00 15.59 ? ? ? ? ? ? 75 LYS B O 1 +ATOM 1423 C CB . LYS B 2 75 ? 2.679 71.749 -73.934 1.00 14.96 ? ? ? ? ? ? 75 LYS B CB 1 +ATOM 1424 C CG . LYS B 2 75 ? 1.968 70.381 -73.562 1.00 14.40 ? ? ? ? ? ? 75 LYS B CG 1 +ATOM 1425 C CD . LYS B 2 75 ? 2.272 69.253 -74.608 1.00 12.43 ? ? ? ? ? ? 75 LYS B CD 1 +ATOM 1426 C CE . LYS B 2 75 ? 1.170 68.249 -74.842 1.00 15.68 ? ? ? ? ? ? 75 LYS B CE 1 +ATOM 1427 N NZ . LYS B 2 75 ? -0.199 68.762 -75.093 1.00 13.37 ? ? ? ? ? ? 75 LYS B NZ 1 +ATOM 1428 N N . LYS B 2 76 ? 2.984 74.553 -72.617 1.00 12.03 ? ? ? ? ? ? 76 LYS B N 1 +ATOM 1429 C CA . LYS B 2 76 ? 3.311 75.984 -72.654 1.00 10.80 ? ? ? ? ? ? 76 LYS B CA 1 +ATOM 1430 C C . LYS B 2 76 ? 4.841 76.225 -72.391 1.00 10.78 ? ? ? ? ? ? 76 LYS B C 1 +ATOM 1431 O O . LYS B 2 76 ? 5.448 77.124 -72.943 1.00 9.45 ? ? ? ? ? ? 76 LYS B O 1 +ATOM 1432 C CB . LYS B 2 76 ? 2.462 76.752 -71.698 1.00 8.57 ? ? ? ? ? ? 76 LYS B CB 1 +ATOM 1433 C CG . LYS B 2 76 ? 2.749 78.209 -71.763 1.00 8.38 ? ? ? ? ? ? 76 LYS B CG 1 +ATOM 1434 C CD . LYS B 2 76 ? 1.966 78.906 -70.687 1.00 4.09 ? ? ? ? ? ? 76 LYS B CD 1 +ATOM 1435 C CE . LYS B 2 76 ? 2.484 80.347 -70.386 1.00 2.00 ? ? ? ? ? ? 76 LYS B CE 1 +ATOM 1436 N NZ . LYS B 2 76 ? 1.287 81.228 -69.885 1.00 6.42 ? ? ? ? ? ? 76 LYS B NZ 1 +ATOM 1437 N N . TYR B 2 77 ? 5.491 75.393 -71.582 1.00 10.61 ? ? ? ? ? ? 77 TYR B N 1 +ATOM 1438 C CA . TYR B 2 77 ? 6.872 75.670 -71.324 1.00 12.40 ? ? ? ? ? ? 77 TYR B CA 1 +ATOM 1439 C C . TYR B 2 77 ? 7.830 74.629 -71.793 1.00 12.88 ? ? ? ? ? ? 77 TYR B C 1 +ATOM 1440 O O . TYR B 2 77 ? 9.057 74.842 -71.636 1.00 11.52 ? ? ? ? ? ? 77 TYR B O 1 +ATOM 1441 C CB . TYR B 2 77 ? 7.130 75.839 -69.871 1.00 12.86 ? ? ? ? ? ? 77 TYR B CB 1 +ATOM 1442 C CG . TYR B 2 77 ? 6.508 77.058 -69.301 1.00 15.12 ? ? ? ? ? ? 77 TYR B CG 1 +ATOM 1443 C CD1 . TYR B 2 77 ? 5.163 77.019 -68.837 1.00 14.99 ? ? ? ? ? ? 77 TYR B CD1 1 +ATOM 1444 C CD2 . TYR B 2 77 ? 7.157 78.239 -69.376 1.00 6.11 ? ? ? ? ? ? 77 TYR B CD2 1 +ATOM 1445 C CE1 . TYR B 2 77 ? 4.582 78.144 -68.372 1.00 18.57 ? ? ? ? ? ? 77 TYR B CE1 1 +ATOM 1446 C CE2 . TYR B 2 77 ? 6.584 79.388 -68.847 1.00 16.06 ? ? ? ? ? ? 77 TYR B CE2 1 +ATOM 1447 C CZ . TYR B 2 77 ? 5.311 79.335 -68.345 1.00 7.39 ? ? ? ? ? ? 77 TYR B CZ 1 +ATOM 1448 O OH . TYR B 2 77 ? 4.699 80.458 -67.889 1.00 14.02 ? ? ? ? ? ? 77 TYR B OH 1 +ATOM 1449 N N . LYS B 2 78 ? 7.263 73.504 -72.250 1.00 14.19 ? ? ? ? ? ? 78 LYS B N 1 +ATOM 1450 C CA . LYS B 2 78 ? 8.003 72.249 -72.535 1.00 15.10 ? ? ? ? ? ? 78 LYS B CA 1 +ATOM 1451 C C . LYS B 2 78 ? 9.323 72.472 -73.139 1.00 15.39 ? ? ? ? ? ? 78 LYS B C 1 +ATOM 1452 O O . LYS B 2 78 ? 10.278 71.866 -72.682 1.00 16.90 ? ? ? ? ? ? 78 LYS B O 1 +ATOM 1453 C CB . LYS B 2 78 ? 7.264 71.344 -73.514 1.00 15.32 ? ? ? ? ? ? 78 LYS B CB 1 +ATOM 1454 C CG . LYS B 2 78 ? 7.999 69.995 -73.797 1.00 11.68 ? ? ? ? ? ? 78 LYS B CG 1 +ATOM 1455 C CD . LYS B 2 78 ? 7.232 69.281 -74.934 1.00 16.61 ? ? ? ? ? ? 78 LYS B CD 1 +ATOM 1456 C CE . LYS B 2 78 ? 8.095 68.285 -75.666 1.00 20.76 ? ? ? ? ? ? 78 LYS B CE 1 +ATOM 1457 N NZ . LYS B 2 78 ? 9.032 67.580 -74.703 1.00 11.20 ? ? ? ? ? ? 78 LYS B NZ 1 +ATOM 1458 N N . ASP B 2 79 ? 9.423 73.322 -74.163 1.00 16.73 ? ? ? ? ? ? 79 ASP B N 1 +ATOM 1459 C CA . ASP B 2 79 ? 10.788 73.702 -74.750 1.00 18.74 ? ? ? ? ? ? 79 ASP B CA 1 +ATOM 1460 C C . ASP B 2 79 ? 11.135 75.217 -74.946 1.00 20.66 ? ? ? ? ? ? 79 ASP B C 1 +ATOM 1461 O O . ASP B 2 79 ? 11.712 75.641 -76.009 1.00 20.48 ? ? ? ? ? ? 79 ASP B O 1 +ATOM 1462 C CB . ASP B 2 79 ? 10.968 73.054 -76.098 1.00 18.72 ? ? ? ? ? ? 79 ASP B CB 1 +ATOM 1463 C CG . ASP B 2 79 ? 9.662 72.840 -76.800 1.00 21.57 ? ? ? ? ? ? 79 ASP B CG 1 +ATOM 1464 O OD1 . ASP B 2 79 ? 9.419 71.711 -77.346 1.00 25.37 ? ? ? ? ? ? 79 ASP B OD1 1 +ATOM 1465 O OD2 . ASP B 2 79 ? 8.851 73.809 -76.783 1.00 24.82 ? ? ? ? ? ? 79 ASP B OD2 1 +ATOM 1466 N N . GLU B 2 80 ? 10.863 76.019 -73.924 1.00 19.44 ? ? ? ? ? ? 80 GLU B N 1 +ATOM 1467 C CA . GLU B 2 80 ? 11.144 77.436 -73.999 1.00 19.33 ? ? ? ? ? ? 80 GLU B CA 1 +ATOM 1468 C C . GLU B 2 80 ? 12.226 77.796 -73.009 1.00 18.09 ? ? ? ? ? ? 80 GLU B C 1 +ATOM 1469 O O . GLU B 2 80 ? 12.434 77.108 -72.022 1.00 16.55 ? ? ? ? ? ? 80 GLU B O 1 +ATOM 1470 C CB . GLU B 2 80 ? 9.828 78.244 -73.719 1.00 20.36 ? ? ? ? ? ? 80 GLU B CB 1 +ATOM 1471 C CG . GLU B 2 80 ? 8.704 78.003 -74.707 1.00 21.54 ? ? ? ? ? ? 80 GLU B CG 1 +ATOM 1472 C CD . GLU B 2 80 ? 9.206 78.011 -76.179 1.00 30.53 ? ? ? ? ? ? 80 GLU B CD 1 +ATOM 1473 O OE1 . GLU B 2 80 ? 9.469 79.116 -76.782 1.00 31.76 ? ? ? ? ? ? 80 GLU B OE1 1 +ATOM 1474 O OE2 . GLU B 2 80 ? 9.326 76.886 -76.746 1.00 31.31 ? ? ? ? ? ? 80 GLU B OE2 1 +ATOM 1475 N N . VAL B 2 81 ? 12.878 78.937 -73.238 1.00 17.57 ? ? ? ? ? ? 81 VAL B N 1 +ATOM 1476 C CA . VAL B 2 81 ? 13.940 79.359 -72.343 1.00 16.47 ? ? ? ? ? ? 81 VAL B CA 1 +ATOM 1477 C C . VAL B 2 81 ? 13.323 80.074 -71.207 1.00 15.80 ? ? ? ? ? ? 81 VAL B C 1 +ATOM 1478 O O . VAL B 2 81 ? 12.771 81.152 -71.433 1.00 16.92 ? ? ? ? ? ? 81 VAL B O 1 +ATOM 1479 C CB . VAL B 2 81 ? 15.086 80.195 -73.045 1.00 17.46 ? ? ? ? ? ? 81 VAL B CB 1 +ATOM 1480 C CG1 . VAL B 2 81 ? 16.185 80.500 -72.069 1.00 13.61 ? ? ? ? ? ? 81 VAL B CG1 1 +ATOM 1481 C CG2 . VAL B 2 81 ? 15.671 79.426 -74.271 1.00 17.65 ? ? ? ? ? ? 81 VAL B CG2 1 +ATOM 1482 N N . VAL B 2 82 ? 13.346 79.476 -69.990 1.00 14.23 ? ? ? ? ? ? 82 VAL B N 1 +ATOM 1483 C CA . VAL B 2 82 ? 12.610 80.098 -68.904 1.00 13.60 ? ? ? ? ? ? 82 VAL B CA 1 +ATOM 1484 C C . VAL B 2 82 ? 13.534 80.375 -67.765 1.00 12.40 ? ? ? ? ? ? 82 VAL B C 1 +ATOM 1485 O O . VAL B 2 82 ? 14.676 79.967 -67.895 1.00 14.07 ? ? ? ? ? ? 82 VAL B O 1 +ATOM 1486 C CB . VAL B 2 82 ? 11.490 79.249 -68.382 1.00 12.61 ? ? ? ? ? ? 82 VAL B CB 1 +ATOM 1487 C CG1 . VAL B 2 82 ? 10.354 79.315 -69.282 1.00 10.09 ? ? ? ? ? ? 82 VAL B CG1 1 +ATOM 1488 C CG2 . VAL B 2 82 ? 11.999 77.805 -68.150 1.00 11.70 ? ? ? ? ? ? 82 VAL B CG2 1 +ATOM 1489 N N . ASP B 2 83 ? 13.039 81.043 -66.689 1.00 10.60 ? ? ? ? ? ? 83 ASP B N 1 +ATOM 1490 C CA . ASP B 2 83 ? 13.762 81.172 -65.403 1.00 11.28 ? ? ? ? ? ? 83 ASP B CA 1 +ATOM 1491 C C . ASP B 2 83 ? 13.062 80.297 -64.387 1.00 9.47 ? ? ? ? ? ? 83 ASP B C 1 +ATOM 1492 O O . ASP B 2 83 ? 11.936 79.906 -64.585 1.00 9.22 ? ? ? ? ? ? 83 ASP B O 1 +ATOM 1493 C CB . ASP B 2 83 ? 13.768 82.602 -64.944 1.00 9.92 ? ? ? ? ? ? 83 ASP B CB 1 +ATOM 1494 C CG . ASP B 2 83 ? 14.390 83.537 -65.985 1.00 11.34 ? ? ? ? ? ? 83 ASP B CG 1 +ATOM 1495 O OD1 . ASP B 2 83 ? 15.623 83.444 -66.297 1.00 17.16 ? ? ? ? ? ? 83 ASP B OD1 1 +ATOM 1496 O OD2 . ASP B 2 83 ? 13.664 84.379 -66.431 1.00 6.06 ? ? ? ? ? ? 83 ASP B OD2 1 +ATOM 1497 N N . VAL B 2 84 ? 13.691 80.060 -63.267 1.00 8.77 ? ? ? ? ? ? 84 VAL B N 1 +ATOM 1498 C CA . VAL B 2 84 ? 13.023 79.298 -62.188 1.00 10.37 ? ? ? ? ? ? 84 VAL B CA 1 +ATOM 1499 C C . VAL B 2 84 ? 13.117 79.876 -60.767 1.00 11.30 ? ? ? ? ? ? 84 VAL B C 1 +ATOM 1500 O O . VAL B 2 84 ? 14.126 80.482 -60.456 1.00 13.92 ? ? ? ? ? ? 84 VAL B O 1 +ATOM 1501 C CB . VAL B 2 84 ? 13.628 77.883 -62.165 1.00 10.76 ? ? ? ? ? ? 84 VAL B CB 1 +ATOM 1502 C CG1 . VAL B 2 84 ? 12.884 77.064 -61.176 1.00 5.69 ? ? ? ? ? ? 84 VAL B CG1 1 +ATOM 1503 C CG2 . VAL B 2 84 ? 13.564 77.266 -63.594 1.00 4.66 ? ? ? ? ? ? 84 VAL B CG2 1 +ATOM 1504 N N . TYR B 2 85 ? 12.108 79.666 -59.896 1.00 8.83 ? ? ? ? ? ? 85 TYR B N 1 +ATOM 1505 C CA . TYR B 2 85 ? 12.136 80.156 -58.546 1.00 9.12 ? ? ? ? ? ? 85 TYR B CA 1 +ATOM 1506 C C . TYR B 2 85 ? 11.096 79.343 -57.815 1.00 10.75 ? ? ? ? ? ? 85 TYR B C 1 +ATOM 1507 O O . TYR B 2 85 ? 9.841 79.621 -57.969 1.00 10.81 ? ? ? ? ? ? 85 TYR B O 1 +ATOM 1508 C CB . TYR B 2 85 ? 11.767 81.683 -58.387 1.00 11.31 ? ? ? ? ? ? 85 TYR B CB 1 +ATOM 1509 C CG . TYR B 2 85 ? 12.501 82.121 -57.168 1.00 9.98 ? ? ? ? ? ? 85 TYR B CG 1 +ATOM 1510 C CD1 . TYR B 2 85 ? 13.853 82.362 -57.238 1.00 8.95 ? ? ? ? ? ? 85 TYR B CD1 1 +ATOM 1511 C CD2 . TYR B 2 85 ? 11.896 82.151 -55.943 1.00 5.62 ? ? ? ? ? ? 85 TYR B CD2 1 +ATOM 1512 C CE1 . TYR B 2 85 ? 14.571 82.620 -56.105 1.00 9.81 ? ? ? ? ? ? 85 TYR B CE1 1 +ATOM 1513 C CE2 . TYR B 2 85 ? 12.609 82.444 -54.793 1.00 5.27 ? ? ? ? ? ? 85 TYR B CE2 1 +ATOM 1514 C CZ . TYR B 2 85 ? 13.965 82.664 -54.887 1.00 10.35 ? ? ? ? ? ? 85 TYR B CZ 1 +ATOM 1515 O OH . TYR B 2 85 ? 14.728 83.004 -53.767 1.00 11.66 ? ? ? ? ? ? 85 TYR B OH 1 +ATOM 1516 N N . GLY B 2 86 ? 11.541 78.354 -57.052 1.00 7.23 ? ? ? ? ? ? 86 GLY B N 1 +ATOM 1517 C CA . GLY B 2 86 ? 10.644 77.587 -56.266 1.00 7.38 ? ? ? ? ? ? 86 GLY B CA 1 +ATOM 1518 C C . GLY B 2 86 ? 11.231 76.949 -55.037 1.00 6.94 ? ? ? ? ? ? 86 GLY B C 1 +ATOM 1519 O O . GLY B 2 86 ? 12.435 76.891 -54.965 1.00 8.25 ? ? ? ? ? ? 86 GLY B O 1 +ATOM 1520 N N . SER B 2 87 ? 10.382 76.472 -54.097 1.00 7.72 ? ? ? ? ? ? 87 SER B N 1 +ATOM 1521 C CA . SER B 2 87 ? 10.844 75.599 -52.995 1.00 8.44 ? ? ? ? ? ? 87 SER B CA 1 +ATOM 1522 C C . SER B 2 87 ? 10.802 74.121 -53.322 1.00 8.90 ? ? ? ? ? ? 87 SER B C 1 +ATOM 1523 O O . SER B 2 87 ? 9.713 73.546 -53.513 1.00 9.26 ? ? ? ? ? ? 87 SER B O 1 +ATOM 1524 C CB . SER B 2 87 ? 9.983 75.747 -51.747 1.00 8.80 ? ? ? ? ? ? 87 SER B CB 1 +ATOM 1525 O OG . SER B 2 87 ? 10.728 75.763 -50.525 1.00 7.70 ? ? ? ? ? ? 87 SER B OG 1 +ATOM 1526 N N . ASN B 2 88 ? 11.982 73.491 -53.252 1.00 8.69 ? ? ? ? ? ? 88 ASN B N 1 +ATOM 1527 C CA . ASN B 2 88 ? 12.165 72.144 -53.582 1.00 7.11 ? ? ? ? ? ? 88 ASN B CA 1 +ATOM 1528 C C . ASN B 2 88 ? 12.002 71.279 -52.338 1.00 8.13 ? ? ? ? ? ? 88 ASN B C 1 +ATOM 1529 O O . ASN B 2 88 ? 12.130 71.771 -51.217 1.00 4.36 ? ? ? ? ? ? 88 ASN B O 1 +ATOM 1530 C CB . ASN B 2 88 ? 13.499 71.970 -54.194 1.00 7.12 ? ? ? ? ? ? 88 ASN B CB 1 +ATOM 1531 C CG . ASN B 2 88 ? 14.642 72.413 -53.287 1.00 10.18 ? ? ? ? ? ? 88 ASN B CG 1 +ATOM 1532 O OD1 . ASN B 2 88 ? 14.774 73.557 -53.002 1.00 11.23 ? ? ? ? ? ? 88 ASN B OD1 1 +ATOM 1533 N ND2 . ASN B 2 88 ? 15.541 71.479 -52.920 1.00 14.47 ? ? ? ? ? ? 88 ASN B ND2 1 +ATOM 1534 N N . TYR B 2 89 ? 11.690 69.987 -52.544 1.00 6.65 ? ? ? ? ? ? 89 TYR B N 1 +ATOM 1535 C CA . TYR B 2 89 ? 11.737 69.031 -51.411 1.00 8.82 ? ? ? ? ? ? 89 TYR B CA 1 +ATOM 1536 C C . TYR B 2 89 ? 12.318 67.674 -51.833 1.00 7.44 ? ? ? ? ? ? 89 TYR B C 1 +ATOM 1537 O O . TYR B 2 89 ? 12.585 67.502 -52.994 1.00 11.07 ? ? ? ? ? ? 89 TYR B O 1 +ATOM 1538 C CB . TYR B 2 89 ? 10.314 68.813 -50.904 1.00 8.27 ? ? ? ? ? ? 89 TYR B CB 1 +ATOM 1539 C CG . TYR B 2 89 ? 9.512 68.177 -51.942 1.00 11.68 ? ? ? ? ? ? 89 TYR B CG 1 +ATOM 1540 C CD1 . TYR B 2 89 ? 8.875 68.985 -52.869 1.00 15.37 ? ? ? ? ? ? 89 TYR B CD1 1 +ATOM 1541 C CD2 . TYR B 2 89 ? 9.322 66.799 -51.994 1.00 12.69 ? ? ? ? ? ? 89 TYR B CD2 1 +ATOM 1542 C CE1 . TYR B 2 89 ? 8.097 68.485 -53.860 1.00 17.48 ? ? ? ? ? ? 89 TYR B CE1 1 +ATOM 1543 C CE2 . TYR B 2 89 ? 8.426 66.252 -52.973 1.00 17.91 ? ? ? ? ? ? 89 TYR B CE2 1 +ATOM 1544 C CZ . TYR B 2 89 ? 7.807 67.121 -53.924 1.00 17.27 ? ? ? ? ? ? 89 TYR B CZ 1 +ATOM 1545 O OH . TYR B 2 89 ? 6.978 66.738 -55.040 1.00 15.30 ? ? ? ? ? ? 89 TYR B OH 1 +ATOM 1546 N N . TYR B 2 90 ? 12.379 66.694 -50.953 1.00 6.70 ? ? ? ? ? ? 90 TYR B N 1 +ATOM 1547 C CA . TYR B 2 90 ? 12.874 65.401 -51.307 1.00 9.56 ? ? ? ? ? ? 90 TYR B CA 1 +ATOM 1548 C C . TYR B 2 90 ? 11.972 64.287 -50.795 1.00 10.66 ? ? ? ? ? ? 90 TYR B C 1 +ATOM 1549 O O . TYR B 2 90 ? 11.441 63.521 -51.556 1.00 9.30 ? ? ? ? ? ? 90 TYR B O 1 +ATOM 1550 C CB . TYR B 2 90 ? 14.355 65.180 -50.866 1.00 11.84 ? ? ? ? ? ? 90 TYR B CB 1 +ATOM 1551 C CG . TYR B 2 90 ? 15.304 66.388 -51.055 1.00 6.94 ? ? ? ? ? ? 90 TYR B CG 1 +ATOM 1552 C CD1 . TYR B 2 90 ? 15.061 67.617 -50.466 1.00 11.94 ? ? ? ? ? ? 90 TYR B CD1 1 +ATOM 1553 C CD2 . TYR B 2 90 ? 16.488 66.267 -51.848 1.00 13.00 ? ? ? ? ? ? 90 TYR B CD2 1 +ATOM 1554 C CE1 . TYR B 2 90 ? 16.035 68.788 -50.710 1.00 13.14 ? ? ? ? ? ? 90 TYR B CE1 1 +ATOM 1555 C CE2 . TYR B 2 90 ? 17.361 67.346 -52.107 1.00 6.85 ? ? ? ? ? ? 90 TYR B CE2 1 +ATOM 1556 C CZ . TYR B 2 90 ? 17.158 68.564 -51.548 1.00 11.37 ? ? ? ? ? ? 90 TYR B CZ 1 +ATOM 1557 O OH . TYR B 2 90 ? 18.112 69.535 -51.834 1.00 13.49 ? ? ? ? ? ? 90 TYR B OH 1 +ATOM 1558 N N . VAL B 2 91 ? 11.758 64.193 -49.511 1.00 12.20 ? ? ? ? ? ? 91 VAL B N 1 +ATOM 1559 C CA . VAL B 2 91 ? 10.935 63.129 -49.007 1.00 12.35 ? ? ? ? ? ? 91 VAL B CA 1 +ATOM 1560 C C . VAL B 2 91 ? 9.624 63.043 -49.868 1.00 14.60 ? ? ? ? ? ? 91 VAL B C 1 +ATOM 1561 O O . VAL B 2 91 ? 8.783 63.939 -49.828 1.00 15.23 ? ? ? ? ? ? 91 VAL B O 1 +ATOM 1562 C CB . VAL B 2 91 ? 10.650 63.404 -47.531 1.00 11.92 ? ? ? ? ? ? 91 VAL B CB 1 +ATOM 1563 C CG1 . VAL B 2 91 ? 9.584 62.436 -46.988 1.00 15.42 ? ? ? ? ? ? 91 VAL B CG1 1 +ATOM 1564 C CG2 . VAL B 2 91 ? 11.821 63.307 -46.758 1.00 10.19 ? ? ? ? ? ? 91 VAL B CG2 1 +ATOM 1565 N N . ASN B 2 92 ? 9.518 61.970 -50.668 1.00 17.21 ? ? ? ? ? ? 92 ASN B N 1 +ATOM 1566 C CA . ASN B 2 92 ? 8.487 61.746 -51.714 1.00 19.48 ? ? ? ? ? ? 92 ASN B CA 1 +ATOM 1567 C C . ASN B 2 92 ? 8.707 62.480 -53.062 1.00 18.45 ? ? ? ? ? ? 92 ASN B C 1 +ATOM 1568 O O . ASN B 2 92 ? 7.691 62.951 -53.670 1.00 21.19 ? ? ? ? ? ? 92 ASN B O 1 +ATOM 1569 C CB . ASN B 2 92 ? 7.082 62.037 -51.126 1.00 19.37 ? ? ? ? ? ? 92 ASN B CB 1 +ATOM 1570 C CG . ASN B 2 92 ? 7.038 61.674 -49.672 1.00 22.66 ? ? ? ? ? ? 92 ASN B CG 1 +ATOM 1571 O OD1 . ASN B 2 92 ? 7.620 60.637 -49.265 1.00 20.81 ? ? ? ? ? ? 92 ASN B OD1 1 +ATOM 1572 N ND2 . ASN B 2 92 ? 6.391 62.518 -48.864 1.00 18.75 ? ? ? ? ? ? 92 ASN B ND2 1 +ATOM 1573 N N . CYS B 2 93 ? 9.980 62.605 -53.491 1.00 15.78 ? ? ? ? ? ? 93 CYS B N 1 +ATOM 1574 C CA . CYS B 2 93 ? 10.367 63.139 -54.805 1.00 13.75 ? ? ? ? ? ? 93 CYS B CA 1 +ATOM 1575 C C . CYS B 2 93 ? 10.644 61.980 -55.647 1.00 13.70 ? ? ? ? ? ? 93 CYS B C 1 +ATOM 1576 O O . CYS B 2 93 ? 11.751 61.344 -55.527 1.00 10.79 ? ? ? ? ? ? 93 CYS B O 1 +ATOM 1577 C CB . CYS B 2 93 ? 11.636 63.954 -54.782 1.00 13.51 ? ? ? ? ? ? 93 CYS B CB 1 +ATOM 1578 S SG . CYS B 2 93 ? 11.861 64.897 -56.272 1.00 14.61 ? ? ? ? ? ? 93 CYS B SG 1 +ATOM 1579 N N . TYR B 2 94 ? 9.653 61.678 -56.486 1.00 13.67 ? ? ? ? ? ? 94 TYR B N 1 +ATOM 1580 C CA . TYR B 2 94 ? 9.621 60.421 -57.328 1.00 15.69 ? ? ? ? ? ? 94 TYR B CA 1 +ATOM 1581 C C . TYR B 2 94 ? 9.675 60.669 -58.829 1.00 15.27 ? ? ? ? ? ? 94 TYR B C 1 +ATOM 1582 O O . TYR B 2 94 ? 9.286 61.762 -59.331 1.00 19.56 ? ? ? ? ? ? 94 TYR B O 1 +ATOM 1583 C CB . TYR B 2 94 ? 8.305 59.659 -57.057 1.00 15.20 ? ? ? ? ? ? 94 TYR B CB 1 +ATOM 1584 C CG . TYR B 2 94 ? 7.031 60.478 -57.059 1.00 18.01 ? ? ? ? ? ? 94 TYR B CG 1 +ATOM 1585 C CD1 . TYR B 2 94 ? 7.022 61.873 -56.649 1.00 15.82 ? ? ? ? ? ? 94 TYR B CD1 1 +ATOM 1586 C CD2 . TYR B 2 94 ? 5.785 59.875 -57.383 1.00 23.47 ? ? ? ? ? ? 94 TYR B CD2 1 +ATOM 1587 C CE1 . TYR B 2 94 ? 5.877 62.615 -56.650 1.00 17.23 ? ? ? ? ? ? 94 TYR B CE1 1 +ATOM 1588 C CE2 . TYR B 2 94 ? 4.621 60.606 -57.388 1.00 19.56 ? ? ? ? ? ? 94 TYR B CE2 1 +ATOM 1589 C CZ . TYR B 2 94 ? 4.679 62.004 -56.987 1.00 19.32 ? ? ? ? ? ? 94 TYR B CZ 1 +ATOM 1590 O OH . TYR B 2 94 ? 3.547 62.769 -56.927 1.00 17.22 ? ? ? ? ? ? 94 TYR B OH 1 +ATOM 1591 N N . PHE B 2 95 ? 9.970 59.607 -59.527 1.00 17.97 ? ? ? ? ? ? 95 PHE B N 1 +ATOM 1592 C CA . PHE B 2 95 ? 10.083 59.509 -60.982 1.00 19.11 ? ? ? ? ? ? 95 PHE B CA 1 +ATOM 1593 C C . PHE B 2 95 ? 9.652 58.228 -61.591 1.00 21.85 ? ? ? ? ? ? 95 PHE B C 1 +ATOM 1594 O O . PHE B 2 95 ? 10.132 57.878 -62.688 1.00 22.70 ? ? ? ? ? ? 95 PHE B O 1 +ATOM 1595 C CB . PHE B 2 95 ? 11.560 59.673 -61.375 1.00 17.11 ? ? ? ? ? ? 95 PHE B CB 1 +ATOM 1596 C CG . PHE B 2 95 ? 12.114 61.023 -61.058 1.00 14.83 ? ? ? ? ? ? 95 PHE B CG 1 +ATOM 1597 C CD1 . PHE B 2 95 ? 12.667 61.299 -59.805 1.00 13.75 ? ? ? ? ? ? 95 PHE B CD1 1 +ATOM 1598 C CD2 . PHE B 2 95 ? 12.203 61.974 -62.026 1.00 14.84 ? ? ? ? ? ? 95 PHE B CD2 1 +ATOM 1599 C CE1 . PHE B 2 95 ? 13.252 62.604 -59.528 1.00 8.51 ? ? ? ? ? ? 95 PHE B CE1 1 +ATOM 1600 C CE2 . PHE B 2 95 ? 12.822 63.262 -61.725 1.00 12.52 ? ? ? ? ? ? 95 PHE B CE2 1 +ATOM 1601 C CZ . PHE B 2 95 ? 13.338 63.488 -60.464 1.00 6.47 ? ? ? ? ? ? 95 PHE B CZ 1 +ATOM 1602 N N . SER B 2 96 ? 8.810 57.482 -60.875 1.00 25.99 ? ? ? ? ? ? 96 SER B N 1 +ATOM 1603 C CA . SER B 2 96 ? 8.347 56.176 -61.296 1.00 28.59 ? ? ? ? ? ? 96 SER B CA 1 +ATOM 1604 C C . SER B 2 96 ? 7.024 55.902 -60.597 1.00 31.56 ? ? ? ? ? ? 96 SER B C 1 +ATOM 1605 O O . SER B 2 96 ? 6.234 56.815 -60.366 1.00 33.73 ? ? ? ? ? ? 96 SER B O 1 +ATOM 1606 C CB . SER B 2 96 ? 9.379 55.077 -60.951 1.00 29.62 ? ? ? ? ? ? 96 SER B CB 1 +ATOM 1607 O OG . SER B 2 96 ? 9.536 54.957 -59.559 1.00 28.29 ? ? ? ? ? ? 96 SER B OG 1 +ATOM 1608 N N . SER B 2 97 ? 6.788 54.675 -60.185 1.00 33.99 ? ? ? ? ? ? 97 SER B N 1 +ATOM 1609 C CA . SER B 2 97 ? 5.468 54.366 -59.653 1.00 38.04 ? ? ? ? ? ? 97 SER B CA 1 +ATOM 1610 C C . SER B 2 97 ? 5.525 54.185 -58.124 1.00 39.63 ? ? ? ? ? ? 97 SER B C 1 +ATOM 1611 O O . SER B 2 97 ? 4.625 54.625 -57.400 1.00 40.35 ? ? ? ? ? ? 97 SER B O 1 +ATOM 1612 C CB . SER B 2 97 ? 4.880 53.118 -60.369 1.00 37.97 ? ? ? ? ? ? 97 SER B CB 1 +ATOM 1613 O OG . SER B 2 97 ? 5.813 52.017 -60.388 1.00 40.53 ? ? ? ? ? ? 97 SER B OG 1 +ATOM 1614 N N . LYS B 2 98 ? 6.578 53.505 -57.648 1.00 41.07 ? ? ? ? ? ? 98 LYS B N 1 +ATOM 1615 C CA . LYS B 2 98 ? 6.788 53.287 -56.228 1.00 41.19 ? ? ? ? ? ? 98 LYS B CA 1 +ATOM 1616 C C . LYS B 2 98 ? 6.946 54.657 -55.566 1.00 40.42 ? ? ? ? ? ? 98 LYS B C 1 +ATOM 1617 O O . LYS B 2 98 ? 7.752 55.497 -56.014 1.00 40.75 ? ? ? ? ? ? 98 LYS B O 1 +ATOM 1618 C CB . LYS B 2 98 ? 8.019 52.418 -55.969 1.00 41.81 ? ? ? ? ? ? 98 LYS B CB 1 +ATOM 1619 C CG . LYS B 2 98 ? 8.231 52.130 -54.448 1.00 46.39 ? ? ? ? ? ? 98 LYS B CG 1 +ATOM 1620 C CD . LYS B 2 98 ? 8.799 50.694 -54.215 1.00 47.24 ? ? ? ? ? ? 98 LYS B CD 1 +ATOM 1621 C CE . LYS B 2 98 ? 9.540 50.525 -52.875 1.00 44.71 ? ? ? ? ? ? 98 LYS B CE 1 +ATOM 1622 N NZ . LYS B 2 98 ? 10.104 49.134 -52.858 1.00 43.05 ? ? ? ? ? ? 98 LYS B NZ 1 +ATOM 1623 N N . ASP B 2 99 ? 6.189 54.810 -54.474 1.00 38.39 ? ? ? ? ? ? 99 ASP B N 1 +ATOM 1624 C CA . ASP B 2 99 ? 5.901 56.066 -53.718 1.00 34.76 ? ? ? ? ? ? 99 ASP B CA 1 +ATOM 1625 C C . ASP B 2 99 ? 7.036 56.611 -52.805 1.00 32.59 ? ? ? ? ? ? 99 ASP B C 1 +ATOM 1626 O O . ASP B 2 99 ? 7.281 57.835 -52.828 1.00 31.60 ? ? ? ? ? ? 99 ASP B O 1 +ATOM 1627 C CB . ASP B 2 99 ? 4.584 55.829 -52.926 1.00 34.67 ? ? ? ? ? ? 99 ASP B CB 1 +ATOM 1628 C CG . ASP B 2 99 ? 4.399 54.356 -52.600 1.00 35.24 ? ? ? ? ? ? 99 ASP B CG 1 +ATOM 1629 O OD1 . ASP B 2 99 ? 5.420 53.669 -52.353 1.00 32.71 ? ? ? ? ? ? 99 ASP B OD1 1 +ATOM 1630 O OD2 . ASP B 2 99 ? 3.253 53.869 -52.686 1.00 40.51 ? ? ? ? ? ? 99 ASP B OD2 1 +ATOM 1631 N N . ASN B 2 100 ? 7.685 55.702 -52.026 1.00 31.93 ? ? ? ? ? ? 100 ASN B N 1 +ATOM 1632 C CA . ASN B 2 100 ? 8.939 55.992 -51.232 1.00 30.10 ? ? ? ? ? ? 100 ASN B CA 1 +ATOM 1633 C C . ASN B 2 100 ? 10.162 55.208 -51.702 1.00 27.75 ? ? ? ? ? ? 100 ASN B C 1 +ATOM 1634 O O . ASN B 2 100 ? 10.419 54.047 -51.296 1.00 26.05 ? ? ? ? ? ? 100 ASN B O 1 +ATOM 1635 C CB . ASN B 2 100 ? 8.766 55.841 -49.718 1.00 30.15 ? ? ? ? ? ? 100 ASN B CB 1 +ATOM 1636 C CG . ASN B 2 100 ? 9.343 57.037 -48.930 1.00 33.53 ? ? ? ? ? ? 100 ASN B CG 1 +ATOM 1637 O OD1 . ASN B 2 100 ? 9.026 57.182 -47.760 1.00 37.67 ? ? ? ? ? ? 100 ASN B OD1 1 +ATOM 1638 N ND2 . ASN B 2 100 ? 10.181 57.898 -49.571 1.00 36.67 ? ? ? ? ? ? 100 ASN B ND2 1 +ATOM 1639 N N . VAL B 2 101 ? 10.896 55.889 -52.579 1.00 23.52 ? ? ? ? ? ? 101 VAL B N 1 +ATOM 1640 C CA . VAL B 2 101 ? 12.030 55.317 -53.305 1.00 19.42 ? ? ? ? ? ? 101 VAL B CA 1 +ATOM 1641 C C . VAL B 2 101 ? 13.074 56.460 -53.430 1.00 17.45 ? ? ? ? ? ? 101 VAL B C 1 +ATOM 1642 O O . VAL B 2 101 ? 12.697 57.638 -53.560 1.00 17.04 ? ? ? ? ? ? 101 VAL B O 1 +ATOM 1643 C CB . VAL B 2 101 ? 11.655 54.932 -54.680 1.00 19.06 ? ? ? ? ? ? 101 VAL B CB 1 +ATOM 1644 C CG1 . VAL B 2 101 ? 12.769 55.233 -55.580 1.00 16.25 ? ? ? ? ? ? 101 VAL B CG1 1 +ATOM 1645 C CG2 . VAL B 2 101 ? 11.246 53.482 -54.761 1.00 16.36 ? ? ? ? ? ? 101 VAL B CG2 1 +ATOM 1646 N N . TRP B 2 102 ? 14.352 56.134 -53.434 1.00 13.17 ? ? ? ? ? ? 102 TRP B N 1 +ATOM 1647 C CA . TRP B 2 102 ? 15.408 57.181 -53.580 1.00 11.54 ? ? ? ? ? ? 102 TRP B CA 1 +ATOM 1648 C C . TRP B 2 102 ? 16.058 57.307 -55.003 1.00 13.46 ? ? ? ? ? ? 102 TRP B C 1 +ATOM 1649 O O . TRP B 2 102 ? 15.952 56.363 -55.838 1.00 12.67 ? ? ? ? ? ? 102 TRP B O 1 +ATOM 1650 C CB . TRP B 2 102 ? 16.497 57.028 -52.477 1.00 10.48 ? ? ? ? ? ? 102 TRP B CB 1 +ATOM 1651 C CG . TRP B 2 102 ? 17.507 58.185 -52.433 1.00 5.07 ? ? ? ? ? ? 102 TRP B CG 1 +ATOM 1652 C CD1 . TRP B 2 102 ? 17.217 59.462 -52.217 1.00 7.38 ? ? ? ? ? ? 102 TRP B CD1 1 +ATOM 1653 C CD2 . TRP B 2 102 ? 18.941 58.100 -52.532 1.00 6.91 ? ? ? ? ? ? 102 TRP B CD2 1 +ATOM 1654 N NE1 . TRP B 2 102 ? 18.339 60.232 -52.206 1.00 12.31 ? ? ? ? ? ? 102 TRP B NE1 1 +ATOM 1655 C CE2 . TRP B 2 102 ? 19.437 59.423 -52.400 1.00 11.59 ? ? ? ? ? ? 102 TRP B CE2 1 +ATOM 1656 C CE3 . TRP B 2 102 ? 19.844 57.047 -52.618 1.00 2.04 ? ? ? ? ? ? 102 TRP B CE3 1 +ATOM 1657 C CZ2 . TRP B 2 102 ? 20.804 59.745 -52.437 1.00 9.18 ? ? ? ? ? ? 102 TRP B CZ2 1 +ATOM 1658 C CZ3 . TRP B 2 102 ? 21.225 57.372 -52.720 1.00 12.39 ? ? ? ? ? ? 102 TRP B CZ3 1 +ATOM 1659 C CH2 . TRP B 2 102 ? 21.678 58.744 -52.650 1.00 5.74 ? ? ? ? ? ? 102 TRP B CH2 1 +ATOM 1660 N N . TRP B 2 103 ? 16.737 58.440 -55.275 1.00 10.67 ? ? ? ? ? ? 103 TRP B N 1 +ATOM 1661 C CA . TRP B 2 103 ? 17.389 58.659 -56.531 1.00 11.92 ? ? ? ? ? ? 103 TRP B CA 1 +ATOM 1662 C C . TRP B 2 103 ? 18.728 59.316 -56.402 1.00 12.65 ? ? ? ? ? ? 103 TRP B C 1 +ATOM 1663 O O . TRP B 2 103 ? 19.762 58.621 -56.390 1.00 9.75 ? ? ? ? ? ? 103 TRP B O 1 +ATOM 1664 C CB . TRP B 2 103 ? 16.594 59.594 -57.349 1.00 12.69 ? ? ? ? ? ? 103 TRP B CB 1 +ATOM 1665 C CG . TRP B 2 103 ? 15.126 59.184 -57.268 1.00 16.33 ? ? ? ? ? ? 103 TRP B CG 1 +ATOM 1666 C CD1 . TRP B 2 103 ? 14.267 59.483 -56.223 1.00 18.14 ? ? ? ? ? ? 103 TRP B CD1 1 +ATOM 1667 C CD2 . TRP B 2 103 ? 14.374 58.378 -58.206 1.00 10.68 ? ? ? ? ? ? 103 TRP B CD2 1 +ATOM 1668 N NE1 . TRP B 2 103 ? 12.989 58.940 -56.488 1.00 21.88 ? ? ? ? ? ? 103 TRP B NE1 1 +ATOM 1669 C CE2 . TRP B 2 103 ? 13.016 58.269 -57.681 1.00 16.85 ? ? ? ? ? ? 103 TRP B CE2 1 +ATOM 1670 C CE3 . TRP B 2 103 ? 14.674 57.779 -59.411 1.00 9.65 ? ? ? ? ? ? 103 TRP B CE3 1 +ATOM 1671 C CZ2 . TRP B 2 103 ? 12.003 57.597 -58.327 1.00 5.83 ? ? ? ? ? ? 103 TRP B CZ2 1 +ATOM 1672 C CZ3 . TRP B 2 103 ? 13.686 57.072 -60.073 1.00 14.50 ? ? ? ? ? ? 103 TRP B CZ3 1 +ATOM 1673 C CH2 . TRP B 2 103 ? 12.327 56.970 -59.508 1.00 16.82 ? ? ? ? ? ? 103 TRP B CH2 1 +ATOM 1674 N N . HIS B 2 104 ? 18.665 60.638 -56.254 1.00 12.02 ? ? ? ? ? ? 104 HIS B N 1 +ATOM 1675 C CA . HIS B 2 104 ? 19.857 61.491 -56.132 1.00 16.75 ? ? ? ? ? ? 104 HIS B CA 1 +ATOM 1676 C C . HIS B 2 104 ? 20.012 62.383 -57.314 1.00 16.77 ? ? ? ? ? ? 104 HIS B C 1 +ATOM 1677 O O . HIS B 2 104 ? 19.530 62.037 -58.414 1.00 18.99 ? ? ? ? ? ? 104 HIS B O 1 +ATOM 1678 C CB . HIS B 2 104 ? 21.213 60.746 -55.925 1.00 16.62 ? ? ? ? ? ? 104 HIS B CB 1 +ATOM 1679 C CG . HIS B 2 104 ? 22.336 61.642 -55.459 1.00 25.28 ? ? ? ? ? ? 104 HIS B CG 1 +ATOM 1680 N ND1 . HIS B 2 104 ? 23.120 62.390 -56.337 1.00 29.30 ? ? ? ? ? ? 104 HIS B ND1 1 +ATOM 1681 C CD2 . HIS B 2 104 ? 22.773 61.953 -54.208 1.00 29.34 ? ? ? ? ? ? 104 HIS B CD2 1 +ATOM 1682 C CE1 . HIS B 2 104 ? 23.952 63.152 -55.647 1.00 29.76 ? ? ? ? ? ? 104 HIS B CE1 1 +ATOM 1683 N NE2 . HIS B 2 104 ? 23.782 62.891 -54.358 1.00 36.11 ? ? ? ? ? ? 104 HIS B NE2 1 +ATOM 1684 N N . GLY B 2 105 ? 20.739 63.493 -57.095 1.00 18.38 ? ? ? ? ? ? 105 GLY B N 1 +ATOM 1685 C CA . GLY B 2 105 ? 20.819 64.653 -58.034 1.00 16.22 ? ? ? ? ? ? 105 GLY B CA 1 +ATOM 1686 C C . GLY B 2 105 ? 19.465 65.145 -58.513 1.00 16.19 ? ? ? ? ? ? 105 GLY B C 1 +ATOM 1687 O O . GLY B 2 105 ? 19.368 65.887 -59.512 1.00 19.12 ? ? ? ? ? ? 105 GLY B O 1 +ATOM 1688 N N . LYS B 2 106 ? 18.393 64.787 -57.799 1.00 14.02 ? ? ? ? ? ? 106 LYS B N 1 +ATOM 1689 C CA . LYS B 2 106 ? 17.084 65.062 -58.255 1.00 12.47 ? ? ? ? ? ? 106 LYS B CA 1 +ATOM 1690 C C . LYS B 2 106 ? 16.345 65.731 -57.120 1.00 12.17 ? ? ? ? ? ? 106 LYS B C 1 +ATOM 1691 O O . LYS B 2 106 ? 16.776 65.679 -56.013 1.00 11.55 ? ? ? ? ? ? 106 LYS B O 1 +ATOM 1692 C CB . LYS B 2 106 ? 16.360 63.756 -58.710 1.00 13.14 ? ? ? ? ? ? 106 LYS B CB 1 +ATOM 1693 C CG . LYS B 2 106 ? 16.797 63.278 -60.111 1.00 8.35 ? ? ? ? ? ? 106 LYS B CG 1 +ATOM 1694 C CD . LYS B 2 106 ? 16.382 61.820 -60.425 1.00 11.82 ? ? ? ? ? ? 106 LYS B CD 1 +ATOM 1695 C CE . LYS B 2 106 ? 17.092 61.326 -61.692 1.00 15.57 ? ? ? ? ? ? 106 LYS B CE 1 +ATOM 1696 N NZ . LYS B 2 106 ? 18.235 60.490 -61.370 1.00 7.61 ? ? ? ? ? ? 106 LYS B NZ 1 +ATOM 1697 N N . THR B 2 107 ? 15.234 66.428 -57.401 1.00 13.15 ? ? ? ? ? ? 107 THR B N 1 +ATOM 1698 C CA . THR B 2 107 ? 14.476 67.159 -56.381 1.00 8.49 ? ? ? ? ? ? 107 THR B CA 1 +ATOM 1699 C C . THR B 2 107 ? 13.231 67.590 -57.055 1.00 6.30 ? ? ? ? ? ? 107 THR B C 1 +ATOM 1700 O O . THR B 2 107 ? 13.235 67.728 -58.277 1.00 5.01 ? ? ? ? ? ? 107 THR B O 1 +ATOM 1701 C CB . THR B 2 107 ? 15.275 68.272 -55.782 1.00 8.54 ? ? ? ? ? ? 107 THR B CB 1 +ATOM 1702 O OG1 . THR B 2 107 ? 14.660 68.602 -54.511 1.00 14.67 ? ? ? ? ? ? 107 THR B OG1 1 +ATOM 1703 C CG2 . THR B 2 107 ? 15.330 69.521 -56.648 1.00 9.67 ? ? ? ? ? ? 107 THR B CG2 1 +ATOM 1704 N N . CYS B 2 108 ? 12.188 67.807 -56.306 1.00 4.27 ? ? ? ? ? ? 108 CYS B N 1 +ATOM 1705 C CA . CYS B 2 108 ? 10.876 68.141 -56.923 1.00 6.58 ? ? ? ? ? ? 108 CYS B CA 1 +ATOM 1706 C C . CYS B 2 108 ? 10.353 69.553 -56.567 1.00 5.36 ? ? ? ? ? ? 108 CYS B C 1 +ATOM 1707 O O . CYS B 2 108 ? 10.907 70.226 -55.725 1.00 5.29 ? ? ? ? ? ? 108 CYS B O 1 +ATOM 1708 C CB . CYS B 2 108 ? 9.803 67.187 -56.465 1.00 6.72 ? ? ? ? ? ? 108 CYS B CB 1 +ATOM 1709 S SG . CYS B 2 108 ? 10.094 65.385 -57.069 1.00 9.90 ? ? ? ? ? ? 108 CYS B SG 1 +ATOM 1710 N N . MET B 2 109 ? 9.316 70.008 -57.246 1.00 5.12 ? ? ? ? ? ? 109 MET B N 1 +ATOM 1711 C CA . MET B 2 109 ? 8.679 71.251 -56.801 1.00 7.91 ? ? ? ? ? ? 109 MET B CA 1 +ATOM 1712 C C . MET B 2 109 ? 7.433 71.379 -57.550 1.00 9.35 ? ? ? ? ? ? 109 MET B C 1 +ATOM 1713 O O . MET B 2 109 ? 6.863 70.371 -58.066 1.00 8.73 ? ? ? ? ? ? 109 MET B O 1 +ATOM 1714 C CB . MET B 2 109 ? 9.568 72.495 -57.063 1.00 4.69 ? ? ? ? ? ? 109 MET B CB 1 +ATOM 1715 C CG . MET B 2 109 ? 10.500 72.430 -58.287 1.00 4.57 ? ? ? ? ? ? 109 MET B CG 1 +ATOM 1716 S SD . MET B 2 109 ? 11.353 73.955 -58.699 1.00 14.05 ? ? ? ? ? ? 109 MET B SD 1 +ATOM 1717 C CE . MET B 2 109 ? 10.059 75.050 -58.966 1.00 5.69 ? ? ? ? ? ? 109 MET B CE 1 +ATOM 1718 N N . TYR B 2 110 ? 6.937 72.604 -57.591 1.00 9.58 ? ? ? ? ? ? 110 TYR B N 1 +ATOM 1719 C CA . TYR B 2 110 ? 5.757 72.850 -58.404 1.00 10.15 ? ? ? ? ? ? 110 TYR B CA 1 +ATOM 1720 C C . TYR B 2 110 ? 5.902 74.323 -58.882 1.00 9.39 ? ? ? ? ? ? 110 TYR B C 1 +ATOM 1721 O O . TYR B 2 110 ? 6.311 75.097 -58.125 1.00 9.09 ? ? ? ? ? ? 110 TYR B O 1 +ATOM 1722 C CB . TYR B 2 110 ? 4.550 72.741 -57.565 1.00 7.44 ? ? ? ? ? ? 110 TYR B CB 1 +ATOM 1723 C CG . TYR B 2 110 ? 4.372 71.414 -56.868 1.00 9.66 ? ? ? ? ? ? 110 TYR B CG 1 +ATOM 1724 C CD1 . TYR B 2 110 ? 4.965 71.150 -55.616 1.00 6.00 ? ? ? ? ? ? 110 TYR B CD1 1 +ATOM 1725 C CD2 . TYR B 2 110 ? 3.577 70.425 -57.453 1.00 3.96 ? ? ? ? ? ? 110 TYR B CD2 1 +ATOM 1726 C CE1 . TYR B 2 110 ? 4.778 69.920 -54.962 1.00 12.85 ? ? ? ? ? ? 110 TYR B CE1 1 +ATOM 1727 C CE2 . TYR B 2 110 ? 3.408 69.212 -56.844 1.00 15.12 ? ? ? ? ? ? 110 TYR B CE2 1 +ATOM 1728 C CZ . TYR B 2 110 ? 3.977 68.950 -55.612 1.00 12.80 ? ? ? ? ? ? 110 TYR B CZ 1 +ATOM 1729 O OH . TYR B 2 110 ? 3.699 67.763 -55.123 1.00 5.30 ? ? ? ? ? ? 110 TYR B OH 1 +ATOM 1730 N N . GLY B 2 111 ? 5.582 74.631 -60.131 1.00 8.70 ? ? ? ? ? ? 111 GLY B N 1 +ATOM 1731 C CA . GLY B 2 111 ? 5.484 75.996 -60.610 1.00 9.13 ? ? ? ? ? ? 111 GLY B CA 1 +ATOM 1732 C C . GLY B 2 111 ? 6.866 76.655 -60.607 1.00 9.52 ? ? ? ? ? ? 111 GLY B C 1 +ATOM 1733 O O . GLY B 2 111 ? 7.889 75.991 -60.731 1.00 8.14 ? ? ? ? ? ? 111 GLY B O 1 +ATOM 1734 N N . GLY B 2 112 ? 6.873 77.960 -60.434 1.00 10.77 ? ? ? ? ? ? 112 GLY B N 1 +ATOM 1735 C CA . GLY B 2 112 ? 8.144 78.748 -60.544 1.00 13.18 ? ? ? ? ? ? 112 GLY B CA 1 +ATOM 1736 C C . GLY B 2 112 ? 8.996 78.739 -61.797 1.00 11.17 ? ? ? ? ? ? 112 GLY B C 1 +ATOM 1737 O O . GLY B 2 112 ? 10.105 78.204 -61.791 1.00 13.11 ? ? ? ? ? ? 112 GLY B O 1 +ATOM 1738 N N . ILE B 2 113 ? 8.467 79.310 -62.878 1.00 11.24 ? ? ? ? ? ? 113 ILE B N 1 +ATOM 1739 C CA . ILE B 2 113 ? 9.169 79.449 -64.171 1.00 9.56 ? ? ? ? ? ? 113 ILE B CA 1 +ATOM 1740 C C . ILE B 2 113 ? 8.519 80.518 -64.952 1.00 10.23 ? ? ? ? ? ? 113 ILE B C 1 +ATOM 1741 O O . ILE B 2 113 ? 7.281 80.661 -64.867 1.00 10.06 ? ? ? ? ? ? 113 ILE B O 1 +ATOM 1742 C CB . ILE B 2 113 ? 9.006 78.156 -64.984 1.00 8.61 ? ? ? ? ? ? 113 ILE B CB 1 +ATOM 1743 C CG1 . ILE B 2 113 ? 7.580 77.622 -64.832 1.00 8.65 ? ? ? ? ? ? 113 ILE B CG1 1 +ATOM 1744 C CG2 . ILE B 2 113 ? 9.994 77.192 -64.406 1.00 6.90 ? ? ? ? ? ? 113 ILE B CG2 1 +ATOM 1745 C CD1 . ILE B 2 113 ? 7.313 76.166 -65.516 1.00 12.96 ? ? ? ? ? ? 113 ILE B CD1 1 +ATOM 1746 N N . THR B 2 114 ? 9.325 81.256 -65.725 1.00 10.16 ? ? ? ? ? ? 114 THR B N 1 +ATOM 1747 C CA . THR B 2 114 ? 8.774 82.257 -66.629 1.00 11.15 ? ? ? ? ? ? 114 THR B CA 1 +ATOM 1748 C C . THR B 2 114 ? 9.670 82.465 -67.835 1.00 10.54 ? ? ? ? ? ? 114 THR B C 1 +ATOM 1749 O O . THR B 2 114 ? 10.912 82.234 -67.805 1.00 11.15 ? ? ? ? ? ? 114 THR B O 1 +ATOM 1750 C CB . THR B 2 114 ? 8.550 83.601 -65.914 1.00 13.35 ? ? ? ? ? ? 114 THR B CB 1 +ATOM 1751 O OG1 . THR B 2 114 ? 9.843 84.078 -65.478 1.00 16.18 ? ? ? ? ? ? 114 THR B OG1 1 +ATOM 1752 C CG2 . THR B 2 114 ? 7.606 83.380 -64.728 1.00 7.66 ? ? ? ? ? ? 114 THR B CG2 1 +ATOM 1753 N N . LYS B 2 115 ? 9.050 82.879 -68.928 1.00 9.49 ? ? ? ? ? ? 115 LYS B N 1 +ATOM 1754 C CA . LYS B 2 115 ? 9.785 83.011 -70.168 1.00 9.70 ? ? ? ? ? ? 115 LYS B CA 1 +ATOM 1755 C C . LYS B 2 115 ? 10.811 84.122 -69.895 1.00 9.23 ? ? ? ? ? ? 115 LYS B C 1 +ATOM 1756 O O . LYS B 2 115 ? 10.503 85.183 -69.354 1.00 9.06 ? ? ? ? ? ? 115 LYS B O 1 +ATOM 1757 C CB . LYS B 2 115 ? 8.908 83.301 -71.387 1.00 10.49 ? ? ? ? ? ? 115 LYS B CB 1 +ATOM 1758 C CG . LYS B 2 115 ? 8.038 82.187 -72.012 1.00 19.64 ? ? ? ? ? ? 115 LYS B CG 1 +ATOM 1759 C CD . LYS B 2 115 ? 8.699 80.880 -72.386 1.00 19.57 ? ? ? ? ? ? 115 LYS B CD 1 +ATOM 1760 C CE . LYS B 2 115 ? 9.221 80.970 -73.805 1.00 21.13 ? ? ? ? ? ? 115 LYS B CE 1 +ATOM 1761 N NZ . LYS B 2 115 ? 8.195 80.572 -74.876 1.00 17.94 ? ? ? ? ? ? 115 LYS B NZ 1 +ATOM 1762 N N . HIS B 2 116 ? 12.071 83.790 -70.094 1.00 10.99 ? ? ? ? ? ? 116 HIS B N 1 +ATOM 1763 C CA . HIS B 2 116 ? 13.201 84.707 -69.864 1.00 10.07 ? ? ? ? ? ? 116 HIS B CA 1 +ATOM 1764 C C . HIS B 2 116 ? 13.223 85.943 -70.791 1.00 12.52 ? ? ? ? ? ? 116 HIS B C 1 +ATOM 1765 O O . HIS B 2 116 ? 13.477 87.033 -70.303 1.00 9.87 ? ? ? ? ? ? 116 HIS B O 1 +ATOM 1766 C CB . HIS B 2 116 ? 14.447 83.988 -70.149 1.00 9.39 ? ? ? ? ? ? 116 HIS B CB 1 +ATOM 1767 C CG . HIS B 2 116 ? 15.634 84.874 -70.122 1.00 10.83 ? ? ? ? ? ? 116 HIS B CG 1 +ATOM 1768 N ND1 . HIS B 2 116 ? 15.658 86.065 -70.805 1.00 10.40 ? ? ? ? ? ? 116 HIS B ND1 1 +ATOM 1769 C CD2 . HIS B 2 116 ? 16.854 84.727 -69.554 1.00 7.08 ? ? ? ? ? ? 116 HIS B CD2 1 +ATOM 1770 C CE1 . HIS B 2 116 ? 16.851 86.627 -70.630 1.00 16.48 ? ? ? ? ? ? 116 HIS B CE1 1 +ATOM 1771 N NE2 . HIS B 2 116 ? 17.600 85.809 -69.915 1.00 13.80 ? ? ? ? ? ? 116 HIS B NE2 1 +ATOM 1772 N N . GLU B 2 117 ? 12.954 85.711 -72.095 1.00 14.09 ? ? ? ? ? ? 117 GLU B N 1 +ATOM 1773 C CA . GLU B 2 117 ? 13.008 86.715 -73.119 1.00 18.84 ? ? ? ? ? ? 117 GLU B CA 1 +ATOM 1774 C C . GLU B 2 117 ? 12.160 87.878 -72.715 1.00 20.59 ? ? ? ? ? ? 117 GLU B C 1 +ATOM 1775 O O . GLU B 2 117 ? 10.973 87.724 -72.412 1.00 18.17 ? ? ? ? ? ? 117 GLU B O 1 +ATOM 1776 C CB . GLU B 2 117 ? 12.507 86.212 -74.453 1.00 19.37 ? ? ? ? ? ? 117 GLU B CB 1 +ATOM 1777 C CG . GLU B 2 117 ? 13.333 85.008 -74.997 1.00 25.78 ? ? ? ? ? ? 117 GLU B CG 1 +ATOM 1778 C CD . GLU B 2 117 ? 13.310 83.843 -74.035 1.00 27.77 ? ? ? ? ? ? 117 GLU B CD 1 +ATOM 1779 O OE1 . GLU B 2 117 ? 12.223 83.466 -73.482 1.00 32.69 ? ? ? ? ? ? 117 GLU B OE1 1 +ATOM 1780 O OE2 . GLU B 2 117 ? 14.401 83.336 -73.758 1.00 33.27 ? ? ? ? ? ? 117 GLU B OE2 1 +ATOM 1781 N N . GLY B 2 118 ? 12.817 89.041 -72.711 1.00 22.37 ? ? ? ? ? ? 118 GLY B N 1 +ATOM 1782 C CA . GLY B 2 118 ? 12.149 90.322 -72.498 1.00 24.73 ? ? ? ? ? ? 118 GLY B CA 1 +ATOM 1783 C C . GLY B 2 118 ? 11.132 90.259 -71.360 1.00 26.71 ? ? ? ? ? ? 118 GLY B C 1 +ATOM 1784 O O . GLY B 2 118 ? 9.886 90.422 -71.592 1.00 27.33 ? ? ? ? ? ? 118 GLY B O 1 +ATOM 1785 N N . ASN B 2 119 ? 11.679 89.909 -70.183 1.00 27.51 ? ? ? ? ? ? 119 ASN B N 1 +ATOM 1786 C CA . ASN B 2 119 ? 10.988 89.869 -68.887 1.00 29.14 ? ? ? ? ? ? 119 ASN B CA 1 +ATOM 1787 C C . ASN B 2 119 ? 11.884 90.374 -67.752 1.00 29.31 ? ? ? ? ? ? 119 ASN B C 1 +ATOM 1788 O O . ASN B 2 119 ? 11.366 90.684 -66.681 1.00 30.05 ? ? ? ? ? ? 119 ASN B O 1 +ATOM 1789 C CB . ASN B 2 119 ? 10.432 88.477 -68.527 1.00 28.85 ? ? ? ? ? ? 119 ASN B CB 1 +ATOM 1790 C CG . ASN B 2 119 ? 9.737 88.451 -67.164 1.00 29.52 ? ? ? ? ? ? 119 ASN B CG 1 +ATOM 1791 O OD1 . ASN B 2 119 ? 8.930 89.342 -66.828 1.00 26.52 ? ? ? ? ? ? 119 ASN B OD1 1 +ATOM 1792 N ND2 . ASN B 2 119 ? 10.089 87.441 -66.339 1.00 26.90 ? ? ? ? ? ? 119 ASN B ND2 1 +ATOM 1793 N N . HIS B 2 120 ? 13.196 90.450 -67.971 1.00 28.78 ? ? ? ? ? ? 120 HIS B N 1 +ATOM 1794 C CA . HIS B 2 120 ? 14.067 91.078 -66.995 1.00 29.01 ? ? ? ? ? ? 120 HIS B CA 1 +ATOM 1795 C C . HIS B 2 120 ? 14.113 92.632 -67.214 1.00 29.57 ? ? ? ? ? ? 120 HIS B C 1 +ATOM 1796 O O . HIS B 2 120 ? 13.477 93.145 -68.150 1.00 28.35 ? ? ? ? ? ? 120 HIS B O 1 +ATOM 1797 C CB . HIS B 2 120 ? 15.447 90.446 -66.999 1.00 27.87 ? ? ? ? ? ? 120 HIS B CB 1 +ATOM 1798 C CG . HIS B 2 120 ? 15.452 88.993 -66.670 1.00 27.03 ? ? ? ? ? ? 120 HIS B CG 1 +ATOM 1799 N ND1 . HIS B 2 120 ? 16.619 88.308 -66.412 1.00 24.92 ? ? ? ? ? ? 120 HIS B ND1 1 +ATOM 1800 C CD2 . HIS B 2 120 ? 14.451 88.070 -66.614 1.00 27.21 ? ? ? ? ? ? 120 HIS B CD2 1 +ATOM 1801 C CE1 . HIS B 2 120 ? 16.339 87.035 -66.170 1.00 25.59 ? ? ? ? ? ? 120 HIS B CE1 1 +ATOM 1802 N NE2 . HIS B 2 120 ? 15.024 86.861 -66.280 1.00 24.73 ? ? ? ? ? ? 120 HIS B NE2 1 +ATOM 1803 N N . PHE B 2 121 ? 14.850 93.346 -66.342 1.00 30.72 ? ? ? ? ? ? 121 PHE B N 1 +ATOM 1804 C CA . PHE B 2 121 ? 14.986 94.839 -66.354 1.00 30.52 ? ? ? ? ? ? 121 PHE B CA 1 +ATOM 1805 C C . PHE B 2 121 ? 16.146 95.390 -67.176 1.00 31.96 ? ? ? ? ? ? 121 PHE B C 1 +ATOM 1806 O O . PHE B 2 121 ? 17.125 94.668 -67.533 1.00 28.89 ? ? ? ? ? ? 121 PHE B O 1 +ATOM 1807 C CB . PHE B 2 121 ? 15.031 95.395 -64.915 1.00 30.37 ? ? ? ? ? ? 121 PHE B CB 1 +ATOM 1808 C CG . PHE B 2 121 ? 13.773 95.020 -64.070 1.00 32.98 ? ? ? ? ? ? 121 PHE B CG 1 +ATOM 1809 C CD1 . PHE B 2 121 ? 13.731 93.846 -63.346 1.00 29.42 ? ? ? ? ? ? 121 PHE B CD1 1 +ATOM 1810 C CD2 . PHE B 2 121 ? 12.650 95.835 -64.060 1.00 31.22 ? ? ? ? ? ? 121 PHE B CD2 1 +ATOM 1811 C CE1 . PHE B 2 121 ? 12.612 93.474 -62.648 1.00 29.11 ? ? ? ? ? ? 121 PHE B CE1 1 +ATOM 1812 C CE2 . PHE B 2 121 ? 11.490 95.513 -63.325 1.00 31.61 ? ? ? ? ? ? 121 PHE B CE2 1 +ATOM 1813 C CZ . PHE B 2 121 ? 11.449 94.340 -62.621 1.00 33.06 ? ? ? ? ? ? 121 PHE B CZ 1 +ATOM 1814 N N . ASP B 2 122 ? 16.012 96.696 -67.433 1.00 33.06 ? ? ? ? ? ? 122 ASP B N 1 +ATOM 1815 C CA . ASP B 2 122 ? 17.021 97.532 -68.102 1.00 35.47 ? ? ? ? ? ? 122 ASP B CA 1 +ATOM 1816 C C . ASP B 2 122 ? 18.478 97.100 -67.971 1.00 36.30 ? ? ? ? ? ? 122 ASP B C 1 +ATOM 1817 O O . ASP B 2 122 ? 19.023 96.501 -68.922 1.00 36.41 ? ? ? ? ? ? 122 ASP B O 1 +ATOM 1818 C CB . ASP B 2 122 ? 16.832 98.948 -67.623 1.00 35.80 ? ? ? ? ? ? 122 ASP B CB 1 +ATOM 1819 C CG . ASP B 2 122 ? 15.368 99.286 -67.473 1.00 37.96 ? ? ? ? ? ? 122 ASP B CG 1 +ATOM 1820 O OD1 . ASP B 2 122 ? 14.704 99.441 -68.516 1.00 33.41 ? ? ? ? ? ? 122 ASP B OD1 1 +ATOM 1821 O OD2 . ASP B 2 122 ? 14.876 99.334 -66.319 1.00 41.53 ? ? ? ? ? ? 122 ASP B OD2 1 +ATOM 1822 N N . ASN B 2 123 ? 19.109 97.411 -66.826 1.00 36.90 ? ? ? ? ? ? 123 ASN B N 1 +ATOM 1823 C CA . ASN B 2 123 ? 20.581 97.164 -66.654 1.00 38.14 ? ? ? ? ? ? 123 ASN B CA 1 +ATOM 1824 C C . ASN B 2 123 ? 20.949 96.369 -65.397 1.00 37.63 ? ? ? ? ? ? 123 ASN B C 1 +ATOM 1825 O O . ASN B 2 123 ? 21.938 96.646 -64.728 1.00 37.21 ? ? ? ? ? ? 123 ASN B O 1 +ATOM 1826 C CB . ASN B 2 123 ? 21.380 98.488 -66.751 1.00 38.59 ? ? ? ? ? ? 123 ASN B CB 1 +ATOM 1827 C CG . ASN B 2 123 ? 20.858 99.394 -67.885 1.00 40.63 ? ? ? ? ? ? 123 ASN B CG 1 +ATOM 1828 O OD1 . ASN B 2 123 ? 20.748 98.955 -69.059 1.00 38.53 ? ? ? ? ? ? 123 ASN B OD1 1 +ATOM 1829 N ND2 . ASN B 2 123 ? 20.479 100.644 -67.525 1.00 41.94 ? ? ? ? ? ? 123 ASN B ND2 1 +ATOM 1830 N N . GLY B 2 124 ? 20.147 95.340 -65.127 1.00 38.07 ? ? ? ? ? ? 124 GLY B N 1 +ATOM 1831 C CA . GLY B 2 124 ? 20.142 94.651 -63.830 1.00 36.81 ? ? ? ? ? ? 124 GLY B CA 1 +ATOM 1832 C C . GLY B 2 124 ? 19.411 95.286 -62.633 1.00 35.66 ? ? ? ? ? ? 124 GLY B C 1 +ATOM 1833 O O . GLY B 2 124 ? 19.419 94.723 -61.534 1.00 36.43 ? ? ? ? ? ? 124 GLY B O 1 +ATOM 1834 N N . ASN B 2 125 ? 18.789 96.454 -62.805 1.00 34.47 ? ? ? ? ? ? 125 ASN B N 1 +ATOM 1835 C CA . ASN B 2 125 ? 17.963 97.006 -61.726 1.00 31.69 ? ? ? ? ? ? 125 ASN B CA 1 +ATOM 1836 C C . ASN B 2 125 ? 16.999 95.950 -61.192 1.00 30.35 ? ? ? ? ? ? 125 ASN B C 1 +ATOM 1837 O O . ASN B 2 125 ? 16.532 95.069 -61.946 1.00 29.46 ? ? ? ? ? ? 125 ASN B O 1 +ATOM 1838 C CB . ASN B 2 125 ? 17.196 98.203 -62.233 1.00 31.89 ? ? ? ? ? ? 125 ASN B CB 1 +ATOM 1839 C CG . ASN B 2 125 ? 18.067 99.117 -63.058 1.00 30.31 ? ? ? ? ? ? 125 ASN B CG 1 +ATOM 1840 O OD1 . ASN B 2 125 ? 19.126 99.578 -62.604 1.00 32.28 ? ? ? ? ? ? 125 ASN B OD1 1 +ATOM 1841 N ND2 . ASN B 2 125 ? 17.651 99.357 -64.282 1.00 27.13 ? ? ? ? ? ? 125 ASN B ND2 1 +ATOM 1842 N N . LEU B 2 126 ? 16.716 96.038 -59.894 1.00 28.25 ? ? ? ? ? ? 126 LEU B N 1 +ATOM 1843 C CA . LEU B 2 126 ? 15.776 95.134 -59.194 1.00 25.70 ? ? ? ? ? ? 126 LEU B CA 1 +ATOM 1844 C C . LEU B 2 126 ? 14.576 95.936 -58.726 1.00 25.19 ? ? ? ? ? ? 126 LEU B C 1 +ATOM 1845 O O . LEU B 2 126 ? 14.705 97.120 -58.351 1.00 24.59 ? ? ? ? ? ? 126 LEU B O 1 +ATOM 1846 C CB . LEU B 2 126 ? 16.428 94.546 -57.965 1.00 22.39 ? ? ? ? ? ? 126 LEU B CB 1 +ATOM 1847 C CG . LEU B 2 126 ? 17.691 93.714 -58.205 1.00 25.21 ? ? ? ? ? ? 126 LEU B CG 1 +ATOM 1848 C CD1 . LEU B 2 126 ? 18.909 94.566 -57.829 1.00 21.63 ? ? ? ? ? ? 126 LEU B CD1 1 +ATOM 1849 C CD2 . LEU B 2 126 ? 17.725 92.365 -57.395 1.00 14.86 ? ? ? ? ? ? 126 LEU B CD2 1 +ATOM 1850 N N . GLN B 2 127 ? 13.438 95.266 -58.681 1.00 24.03 ? ? ? ? ? ? 127 GLN B N 1 +ATOM 1851 C CA . GLN B 2 127 ? 12.162 95.869 -58.291 1.00 23.82 ? ? ? ? ? ? 127 GLN B CA 1 +ATOM 1852 C C . GLN B 2 127 ? 11.867 95.662 -56.816 1.00 21.33 ? ? ? ? ? ? 127 GLN B C 1 +ATOM 1853 O O . GLN B 2 127 ? 12.310 94.690 -56.213 1.00 23.19 ? ? ? ? ? ? 127 GLN B O 1 +ATOM 1854 C CB . GLN B 2 127 ? 11.088 95.236 -59.159 1.00 24.51 ? ? ? ? ? ? 127 GLN B CB 1 +ATOM 1855 C CG . GLN B 2 127 ? 9.693 95.720 -59.004 1.00 23.80 ? ? ? ? ? ? 127 GLN B CG 1 +ATOM 1856 C CD . GLN B 2 127 ? 9.518 97.090 -59.486 1.00 19.47 ? ? ? ? ? ? 127 GLN B CD 1 +ATOM 1857 O OE1 . GLN B 2 127 ? 9.931 97.432 -60.602 1.00 16.64 ? ? ? ? ? ? 127 GLN B OE1 1 +ATOM 1858 N NE2 . GLN B 2 127 ? 8.884 97.934 -58.638 1.00 18.42 ? ? ? ? ? ? 127 GLN B NE2 1 +ATOM 1859 N N . ASN B 2 128 ? 11.174 96.586 -56.197 1.00 18.24 ? ? ? ? ? ? 128 ASN B N 1 +ATOM 1860 C CA . ASN B 2 128 ? 10.876 96.414 -54.808 1.00 16.74 ? ? ? ? ? ? 128 ASN B CA 1 +ATOM 1861 C C . ASN B 2 128 ? 9.400 96.250 -54.537 1.00 14.86 ? ? ? ? ? ? 128 ASN B C 1 +ATOM 1862 O O . ASN B 2 128 ? 8.579 96.911 -55.087 1.00 13.35 ? ? ? ? ? ? 128 ASN B O 1 +ATOM 1863 C CB . ASN B 2 128 ? 11.460 97.541 -54.027 1.00 17.06 ? ? ? ? ? ? 128 ASN B CB 1 +ATOM 1864 C CG . ASN B 2 128 ? 12.946 97.437 -53.892 1.00 22.92 ? ? ? ? ? ? 128 ASN B CG 1 +ATOM 1865 O OD1 . ASN B 2 128 ? 13.540 96.484 -53.243 1.00 27.41 ? ? ? ? ? ? 128 ASN B OD1 1 +ATOM 1866 N ND2 . ASN B 2 128 ? 13.598 98.411 -54.478 1.00 23.80 ? ? ? ? ? ? 128 ASN B ND2 1 +ATOM 1867 N N . VAL B 2 129 ? 9.079 95.342 -53.647 1.00 15.83 ? ? ? ? ? ? 129 VAL B N 1 +ATOM 1868 C CA . VAL B 2 129 ? 7.672 94.996 -53.374 1.00 12.49 ? ? ? ? ? ? 129 VAL B CA 1 +ATOM 1869 C C . VAL B 2 129 ? 7.427 95.137 -51.888 1.00 12.76 ? ? ? ? ? ? 129 VAL B C 1 +ATOM 1870 O O . VAL B 2 129 ? 8.068 94.511 -51.012 1.00 12.57 ? ? ? ? ? ? 129 VAL B O 1 +ATOM 1871 C CB . VAL B 2 129 ? 7.312 93.651 -53.890 1.00 11.86 ? ? ? ? ? ? 129 VAL B CB 1 +ATOM 1872 C CG1 . VAL B 2 129 ? 5.859 93.312 -53.630 1.00 13.98 ? ? ? ? ? ? 129 VAL B CG1 1 +ATOM 1873 C CG2 . VAL B 2 129 ? 7.557 93.552 -55.345 1.00 12.23 ? ? ? ? ? ? 129 VAL B CG2 1 +ATOM 1874 N N . LEU B 2 130 ? 6.505 96.028 -51.600 1.00 12.53 ? ? ? ? ? ? 130 LEU B N 1 +ATOM 1875 C CA . LEU B 2 130 ? 6.116 96.238 -50.255 1.00 14.17 ? ? ? ? ? ? 130 LEU B CA 1 +ATOM 1876 C C . LEU B 2 130 ? 5.396 95.053 -49.567 1.00 15.01 ? ? ? ? ? ? 130 LEU B C 1 +ATOM 1877 O O . LEU B 2 130 ? 4.605 94.357 -50.183 1.00 12.94 ? ? ? ? ? ? 130 LEU B O 1 +ATOM 1878 C CB . LEU B 2 130 ? 5.234 97.449 -50.208 1.00 13.01 ? ? ? ? ? ? 130 LEU B CB 1 +ATOM 1879 C CG . LEU B 2 130 ? 4.670 97.861 -48.845 1.00 13.37 ? ? ? ? ? ? 130 LEU B CG 1 +ATOM 1880 C CD1 . LEU B 2 130 ? 5.718 98.086 -47.935 1.00 17.50 ? ? ? ? ? ? 130 LEU B CD1 1 +ATOM 1881 C CD2 . LEU B 2 130 ? 3.956 99.214 -49.054 1.00 14.42 ? ? ? ? ? ? 130 LEU B CD2 1 +ATOM 1882 N N . VAL B 2 131 ? 5.654 94.887 -48.273 1.00 15.72 ? ? ? ? ? ? 131 VAL B N 1 +ATOM 1883 C CA . VAL B 2 131 ? 4.900 93.944 -47.502 1.00 17.44 ? ? ? ? ? ? 131 VAL B CA 1 +ATOM 1884 C C . VAL B 2 131 ? 4.422 94.588 -46.227 1.00 17.65 ? ? ? ? ? ? 131 VAL B C 1 +ATOM 1885 O O . VAL B 2 131 ? 5.232 94.875 -45.390 1.00 18.45 ? ? ? ? ? ? 131 VAL B O 1 +ATOM 1886 C CB . VAL B 2 131 ? 5.732 92.787 -47.129 1.00 17.83 ? ? ? ? ? ? 131 VAL B CB 1 +ATOM 1887 C CG1 . VAL B 2 131 ? 4.857 91.621 -46.696 1.00 20.26 ? ? ? ? ? ? 131 VAL B CG1 1 +ATOM 1888 C CG2 . VAL B 2 131 ? 6.479 92.304 -48.370 1.00 21.52 ? ? ? ? ? ? 131 VAL B CG2 1 +ATOM 1889 N N . ARG B 2 132 ? 3.096 94.764 -46.065 1.00 17.10 ? ? ? ? ? ? 132 ARG B N 1 +ATOM 1890 C CA . ARG B 2 132 ? 2.514 95.230 -44.837 1.00 16.49 ? ? ? ? ? ? 132 ARG B CA 1 +ATOM 1891 C C . ARG B 2 132 ? 2.250 94.041 -43.951 1.00 16.38 ? ? ? ? ? ? 132 ARG B C 1 +ATOM 1892 O O . ARG B 2 132 ? 1.486 93.128 -44.288 1.00 17.66 ? ? ? ? ? ? 132 ARG B O 1 +ATOM 1893 C CB . ARG B 2 132 ? 1.233 96.053 -45.158 1.00 17.64 ? ? ? ? ? ? 132 ARG B CB 1 +ATOM 1894 C CG . ARG B 2 132 ? 1.533 97.451 -45.817 1.00 19.05 ? ? ? ? ? ? 132 ARG B CG 1 +ATOM 1895 C CD . ARG B 2 132 ? 0.175 98.171 -46.138 1.00 22.16 ? ? ? ? ? ? 132 ARG B CD 1 +ATOM 1896 N NE . ARG B 2 132 ? 0.272 99.465 -46.820 1.00 26.61 ? ? ? ? ? ? 132 ARG B NE 1 +ATOM 1897 C CZ . ARG B 2 132 ? 1.090 100.473 -46.477 1.00 28.63 ? ? ? ? ? ? 132 ARG B CZ 1 +ATOM 1898 N NH1 . ARG B 2 132 ? 1.978 100.343 -45.482 1.00 24.59 ? ? ? ? ? ? 132 ARG B NH1 1 +ATOM 1899 N NH2 . ARG B 2 132 ? 1.025 101.621 -47.167 1.00 26.04 ? ? ? ? ? ? 132 ARG B NH2 1 +ATOM 1900 N N . VAL B 2 133 ? 2.899 93.957 -42.793 1.00 17.40 ? ? ? ? ? ? 133 VAL B N 1 +ATOM 1901 C CA . VAL B 2 133 ? 2.578 92.864 -41.856 1.00 17.03 ? ? ? ? ? ? 133 VAL B CA 1 +ATOM 1902 C C . VAL B 2 133 ? 1.515 93.263 -40.800 1.00 18.71 ? ? ? ? ? ? 133 VAL B C 1 +ATOM 1903 O O . VAL B 2 133 ? 1.548 94.406 -40.251 1.00 20.36 ? ? ? ? ? ? 133 VAL B O 1 +ATOM 1904 C CB . VAL B 2 133 ? 3.822 92.297 -41.244 1.00 16.70 ? ? ? ? ? ? 133 VAL B CB 1 +ATOM 1905 C CG1 . VAL B 2 133 ? 3.556 90.928 -40.665 1.00 16.96 ? ? ? ? ? ? 133 VAL B CG1 1 +ATOM 1906 C CG2 . VAL B 2 133 ? 4.932 92.191 -42.356 1.00 16.40 ? ? ? ? ? ? 133 VAL B CG2 1 +ATOM 1907 N N . TYR B 2 134 ? 0.524 92.392 -40.573 1.00 15.25 ? ? ? ? ? ? 134 TYR B N 1 +ATOM 1908 C CA . TYR B 2 134 ? -0.435 92.626 -39.494 1.00 14.39 ? ? ? ? ? ? 134 TYR B CA 1 +ATOM 1909 C C . TYR B 2 134 ? -0.391 91.550 -38.377 1.00 14.65 ? ? ? ? ? ? 134 TYR B C 1 +ATOM 1910 O O . TYR B 2 134 ? -0.665 90.379 -38.641 1.00 16.82 ? ? ? ? ? ? 134 TYR B O 1 +ATOM 1911 C CB . TYR B 2 134 ? -1.813 92.708 -40.093 1.00 12.80 ? ? ? ? ? ? 134 TYR B CB 1 +ATOM 1912 C CG . TYR B 2 134 ? -1.924 93.732 -41.220 1.00 11.35 ? ? ? ? ? ? 134 TYR B CG 1 +ATOM 1913 C CD1 . TYR B 2 134 ? -1.179 93.601 -42.391 1.00 13.80 ? ? ? ? ? ? 134 TYR B CD1 1 +ATOM 1914 C CD2 . TYR B 2 134 ? -2.725 94.806 -41.095 1.00 9.74 ? ? ? ? ? ? 134 TYR B CD2 1 +ATOM 1915 C CE1 . TYR B 2 134 ? -1.221 94.530 -43.377 1.00 12.88 ? ? ? ? ? ? 134 TYR B CE1 1 +ATOM 1916 C CE2 . TYR B 2 134 ? -2.824 95.757 -42.071 1.00 12.15 ? ? ? ? ? ? 134 TYR B CE2 1 +ATOM 1917 C CZ . TYR B 2 134 ? -2.126 95.645 -43.251 1.00 15.95 ? ? ? ? ? ? 134 TYR B CZ 1 +ATOM 1918 O OH . TYR B 2 134 ? -2.229 96.681 -44.278 1.00 10.49 ? ? ? ? ? ? 134 TYR B OH 1 +ATOM 1919 N N . GLU B 2 135 ? -0.109 91.959 -37.145 1.00 12.49 ? ? ? ? ? ? 135 GLU B N 1 +ATOM 1920 C CA . GLU B 2 135 ? -0.117 91.142 -35.939 1.00 11.29 ? ? ? ? ? ? 135 GLU B CA 1 +ATOM 1921 C C . GLU B 2 135 ? -1.349 91.598 -35.210 1.00 11.63 ? ? ? ? ? ? 135 GLU B C 1 +ATOM 1922 O O . GLU B 2 135 ? -1.486 92.793 -34.824 1.00 11.38 ? ? ? ? ? ? 135 GLU B O 1 +ATOM 1923 C CB . GLU B 2 135 ? 1.158 91.467 -35.102 1.00 6.45 ? ? ? ? ? ? 135 GLU B CB 1 +ATOM 1924 C CG . GLU B 2 135 ? 2.327 91.503 -35.961 1.00 9.85 ? ? ? ? ? ? 135 GLU B CG 1 +ATOM 1925 C CD . GLU B 2 135 ? 3.631 91.477 -35.138 1.00 15.83 ? ? ? ? ? ? 135 GLU B CD 1 +ATOM 1926 O OE1 . GLU B 2 135 ? 3.927 90.356 -34.611 1.00 17.06 ? ? ? ? ? ? 135 GLU B OE1 1 +ATOM 1927 O OE2 . GLU B 2 135 ? 4.251 92.551 -34.974 1.00 8.29 ? ? ? ? ? ? 135 GLU B OE2 1 +ATOM 1928 N N . ASN B 2 136 ? -2.278 90.671 -35.064 1.00 13.39 ? ? ? ? ? ? 136 ASN B N 1 +ATOM 1929 C CA . ASN B 2 136 ? -3.520 90.942 -34.395 1.00 14.33 ? ? ? ? ? ? 136 ASN B CA 1 +ATOM 1930 C C . ASN B 2 136 ? -4.244 92.175 -34.980 1.00 15.19 ? ? ? ? ? ? 136 ASN B C 1 +ATOM 1931 O O . ASN B 2 136 ? -4.798 92.970 -34.222 1.00 15.12 ? ? ? ? ? ? 136 ASN B O 1 +ATOM 1932 C CB . ASN B 2 136 ? -3.238 91.057 -32.887 1.00 13.00 ? ? ? ? ? ? 136 ASN B CB 1 +ATOM 1933 C CG . ASN B 2 136 ? -2.793 89.706 -32.317 1.00 15.23 ? ? ? ? ? ? 136 ASN B CG 1 +ATOM 1934 O OD1 . ASN B 2 136 ? -3.528 88.730 -32.438 1.00 16.81 ? ? ? ? ? ? 136 ASN B OD1 1 +ATOM 1935 N ND2 . ASN B 2 136 ? -1.577 89.630 -31.783 1.00 8.97 ? ? ? ? ? ? 136 ASN B ND2 1 +ATOM 1936 N N . LYS B 2 137 ? -4.207 92.305 -36.305 1.00 15.54 ? ? ? ? ? ? 137 LYS B N 1 +ATOM 1937 C CA . LYS B 2 137 ? -4.813 93.461 -36.993 1.00 16.83 ? ? ? ? ? ? 137 LYS B CA 1 +ATOM 1938 C C . LYS B 2 137 ? -4.002 94.796 -36.861 1.00 17.35 ? ? ? ? ? ? 137 LYS B C 1 +ATOM 1939 O O . LYS B 2 137 ? -4.584 95.859 -36.880 1.00 17.81 ? ? ? ? ? ? 137 LYS B O 1 +ATOM 1940 C CB . LYS B 2 137 ? -6.211 93.705 -36.484 1.00 16.90 ? ? ? ? ? ? 137 LYS B CB 1 +ATOM 1941 C CG . LYS B 2 137 ? -7.126 92.573 -36.869 1.00 17.32 ? ? ? ? ? ? 137 LYS B CG 1 +ATOM 1942 C CD . LYS B 2 137 ? -8.365 92.709 -36.102 1.00 16.98 ? ? ? ? ? ? 137 LYS B CD 1 +ATOM 1943 C CE . LYS B 2 137 ? -9.354 91.606 -36.404 1.00 13.15 ? ? ? ? ? ? 137 LYS B CE 1 +ATOM 1944 N NZ . LYS B 2 137 ? -9.922 91.819 -37.745 1.00 15.50 ? ? ? ? ? ? 137 LYS B NZ 1 +ATOM 1945 N N . ARG B 2 138 ? -2.684 94.771 -36.745 1.00 16.45 ? ? ? ? ? ? 138 ARG B N 1 +ATOM 1946 C CA . ARG B 2 138 ? -2.027 96.073 -36.683 1.00 16.54 ? ? ? ? ? ? 138 ARG B CA 1 +ATOM 1947 C C . ARG B 2 138 ? -0.818 96.168 -37.593 1.00 15.22 ? ? ? ? ? ? 138 ARG B C 1 +ATOM 1948 O O . ARG B 2 138 ? -0.110 95.183 -37.825 1.00 11.80 ? ? ? ? ? ? 138 ARG B O 1 +ATOM 1949 C CB . ARG B 2 138 ? -1.701 96.347 -35.235 1.00 18.53 ? ? ? ? ? ? 138 ARG B CB 1 +ATOM 1950 C CG . ARG B 2 138 ? -2.889 96.118 -34.246 1.00 17.08 ? ? ? ? ? ? 138 ARG B CG 1 +ATOM 1951 C CD . ARG B 2 138 ? -2.777 97.008 -32.987 1.00 23.06 ? ? ? ? ? ? 138 ARG B CD 1 +ATOM 1952 N NE . ARG B 2 138 ? -3.823 96.655 -32.002 1.00 22.86 ? ? ? ? ? ? 138 ARG B NE 1 +ATOM 1953 C CZ . ARG B 2 138 ? -4.245 97.403 -31.003 1.00 20.73 ? ? ? ? ? ? 138 ARG B CZ 1 +ATOM 1954 N NH1 . ARG B 2 138 ? -3.748 98.619 -30.789 1.00 28.49 ? ? ? ? ? ? 138 ARG B NH1 1 +ATOM 1955 N NH2 . ARG B 2 138 ? -5.168 96.938 -30.191 1.00 21.56 ? ? ? ? ? ? 138 ARG B NH2 1 +ATOM 1956 N N . ASN B 2 139 ? -0.613 97.325 -38.231 1.00 14.96 ? ? ? ? ? ? 139 ASN B N 1 +ATOM 1957 C CA . ASN B 2 139 ? 0.519 97.337 -39.218 1.00 12.56 ? ? ? ? ? ? 139 ASN B CA 1 +ATOM 1958 C C . ASN B 2 139 ? 1.790 97.520 -38.443 1.00 12.18 ? ? ? ? ? ? 139 ASN B C 1 +ATOM 1959 O O . ASN B 2 139 ? 2.277 98.658 -38.204 1.00 12.06 ? ? ? ? ? ? 139 ASN B O 1 +ATOM 1960 C CB . ASN B 2 139 ? 0.269 98.289 -40.419 1.00 12.40 ? ? ? ? ? ? 139 ASN B CB 1 +ATOM 1961 C CG . ASN B 2 139 ? 1.417 98.285 -41.448 1.00 12.13 ? ? ? ? ? ? 139 ASN B CG 1 +ATOM 1962 O OD1 . ASN B 2 139 ? 1.525 99.198 -42.291 1.00 5.69 ? ? ? ? ? ? 139 ASN B OD1 1 +ATOM 1963 N ND2 . ASN B 2 139 ? 2.212 97.187 -41.462 1.00 8.79 ? ? ? ? ? ? 139 ASN B ND2 1 +ATOM 1964 N N . THR B 2 140 ? 2.331 96.396 -37.975 1.00 9.99 ? ? ? ? ? ? 140 THR B N 1 +ATOM 1965 C CA . THR B 2 140 ? 3.434 96.455 -37.026 1.00 10.22 ? ? ? ? ? ? 140 THR B CA 1 +ATOM 1966 C C . THR B 2 140 ? 4.735 96.731 -37.764 1.00 10.78 ? ? ? ? ? ? 140 THR B C 1 +ATOM 1967 O O . THR B 2 140 ? 5.424 97.718 -37.508 1.00 10.37 ? ? ? ? ? ? 140 THR B O 1 +ATOM 1968 C CB . THR B 2 140 ? 3.592 95.116 -36.234 1.00 11.20 ? ? ? ? ? ? 140 THR B CB 1 +ATOM 1969 O OG1 . THR B 2 140 ? 3.922 94.053 -37.120 1.00 10.26 ? ? ? ? ? ? 140 THR B OG1 1 +ATOM 1970 C CG2 . THR B 2 140 ? 2.394 94.746 -35.594 1.00 2.00 ? ? ? ? ? ? 140 THR B CG2 1 +ATOM 1971 N N . ILE B 2 141 ? 4.992 95.880 -38.747 1.00 11.81 ? ? ? ? ? ? 141 ILE B N 1 +ATOM 1972 C CA . ILE B 2 141 ? 6.255 95.790 -39.452 1.00 10.72 ? ? ? ? ? ? 141 ILE B CA 1 +ATOM 1973 C C . ILE B 2 141 ? 5.875 95.830 -40.951 1.00 12.42 ? ? ? ? ? ? 141 ILE B C 1 +ATOM 1974 O O . ILE B 2 141 ? 4.781 95.385 -41.355 1.00 7.30 ? ? ? ? ? ? 141 ILE B O 1 +ATOM 1975 C CB . ILE B 2 141 ? 7.065 94.510 -39.006 1.00 11.91 ? ? ? ? ? ? 141 ILE B CB 1 +ATOM 1976 C CG1 . ILE B 2 141 ? 8.147 94.211 -40.039 1.00 8.86 ? ? ? ? ? ? 141 ILE B CG1 1 +ATOM 1977 C CG2 . ILE B 2 141 ? 6.128 93.292 -38.739 1.00 12.28 ? ? ? ? ? ? 141 ILE B CG2 1 +ATOM 1978 C CD1 . ILE B 2 141 ? 9.167 95.493 -40.257 1.00 3.62 ? ? ? ? ? ? 141 ILE B CD1 1 +ATOM 1979 N N . SER B 2 142 ? 6.709 96.523 -41.742 1.00 14.48 ? ? ? ? ? ? 142 SER B N 1 +ATOM 1980 C CA . SER B 2 142 ? 6.628 96.591 -43.249 1.00 13.70 ? ? ? ? ? ? 142 SER B CA 1 +ATOM 1981 C C . SER B 2 142 ? 8.025 96.659 -43.904 1.00 13.12 ? ? ? ? ? ? 142 SER B C 1 +ATOM 1982 O O . SER B 2 142 ? 8.828 97.511 -43.611 1.00 11.14 ? ? ? ? ? ? 142 SER B O 1 +ATOM 1983 C CB . SER B 2 142 ? 5.924 97.861 -43.653 1.00 15.53 ? ? ? ? ? ? 142 SER B CB 1 +ATOM 1984 O OG . SER B 2 142 ? 4.702 98.005 -42.923 1.00 14.03 ? ? ? ? ? ? 142 SER B OG 1 +ATOM 1985 N N . PHE B 2 143 ? 8.274 95.801 -44.875 1.00 11.99 ? ? ? ? ? ? 143 PHE B N 1 +ATOM 1986 C CA . PHE B 2 143 ? 9.587 95.706 -45.468 1.00 11.37 ? ? ? ? ? ? 143 PHE B CA 1 +ATOM 1987 C C . PHE B 2 143 ? 9.326 95.531 -46.924 1.00 11.45 ? ? ? ? ? ? 143 PHE B C 1 +ATOM 1988 O O . PHE B 2 143 ? 8.239 95.761 -47.315 1.00 12.79 ? ? ? ? ? ? 143 PHE B O 1 +ATOM 1989 C CB . PHE B 2 143 ? 10.301 94.526 -44.890 1.00 10.71 ? ? ? ? ? ? 143 PHE B CB 1 +ATOM 1990 C CG . PHE B 2 143 ? 9.560 93.219 -45.002 1.00 9.49 ? ? ? ? ? ? 143 PHE B CG 1 +ATOM 1991 C CD1 . PHE B 2 143 ? 10.106 92.186 -45.648 1.00 18.65 ? ? ? ? ? ? 143 PHE B CD1 1 +ATOM 1992 C CD2 . PHE B 2 143 ? 8.331 93.022 -44.396 1.00 19.43 ? ? ? ? ? ? 143 PHE B CD2 1 +ATOM 1993 C CE1 . PHE B 2 143 ? 9.481 90.991 -45.773 1.00 12.40 ? ? ? ? ? ? 143 PHE B CE1 1 +ATOM 1994 C CE2 . PHE B 2 143 ? 7.697 91.820 -44.463 1.00 19.98 ? ? ? ? ? ? 143 PHE B CE2 1 +ATOM 1995 C CZ . PHE B 2 143 ? 8.272 90.796 -45.184 1.00 14.91 ? ? ? ? ? ? 143 PHE B CZ 1 +ATOM 1996 N N . GLU B 2 144 ? 10.294 95.092 -47.693 1.00 13.00 ? ? ? ? ? ? 144 GLU B N 1 +ATOM 1997 C CA . GLU B 2 144 ? 10.170 94.924 -49.116 1.00 14.00 ? ? ? ? ? ? 144 GLU B CA 1 +ATOM 1998 C C . GLU B 2 144 ? 10.976 93.757 -49.637 1.00 15.25 ? ? ? ? ? ? 144 GLU B C 1 +ATOM 1999 O O . GLU B 2 144 ? 11.881 93.239 -49.002 1.00 15.56 ? ? ? ? ? ? 144 GLU B O 1 +ATOM 2000 C CB . GLU B 2 144 ? 10.675 96.141 -49.862 1.00 15.88 ? ? ? ? ? ? 144 GLU B CB 1 +ATOM 2001 C CG . GLU B 2 144 ? 9.759 97.382 -49.850 1.00 16.61 ? ? ? ? ? ? 144 GLU B CG 1 +ATOM 2002 C CD . GLU B 2 144 ? 10.582 98.650 -50.076 1.00 25.88 ? ? ? ? ? ? 144 GLU B CD 1 +ATOM 2003 O OE1 . GLU B 2 144 ? 10.004 99.734 -50.402 1.00 24.45 ? ? ? ? ? ? 144 GLU B OE1 1 +ATOM 2004 O OE2 . GLU B 2 144 ? 11.836 98.527 -49.921 1.00 27.33 ? ? ? ? ? ? 144 GLU B OE2 1 +ATOM 2005 N N . VAL B 2 145 ? 10.655 93.342 -50.842 1.00 16.09 ? ? ? ? ? ? 145 VAL B N 1 +ATOM 2006 C CA . VAL B 2 145 ? 11.274 92.161 -51.363 1.00 16.73 ? ? ? ? ? ? 145 VAL B CA 1 +ATOM 2007 C C . VAL B 2 145 ? 11.813 92.517 -52.690 1.00 16.25 ? ? ? ? ? ? 145 VAL B C 1 +ATOM 2008 O O . VAL B 2 145 ? 11.346 93.406 -53.306 1.00 17.89 ? ? ? ? ? ? 145 VAL B O 1 +ATOM 2009 C CB . VAL B 2 145 ? 10.275 91.022 -51.474 1.00 14.60 ? ? ? ? ? ? 145 VAL B CB 1 +ATOM 2010 C CG1 . VAL B 2 145 ? 9.897 90.667 -50.134 1.00 16.65 ? ? ? ? ? ? 145 VAL B CG1 1 +ATOM 2011 C CG2 . VAL B 2 145 ? 8.988 91.435 -52.283 1.00 15.99 ? ? ? ? ? ? 145 VAL B CG2 1 +ATOM 2012 N N . GLN B 2 146 ? 12.814 91.803 -53.152 1.00 17.11 ? ? ? ? ? ? 146 GLN B N 1 +ATOM 2013 C CA . GLN B 2 146 ? 13.408 92.204 -54.403 1.00 15.52 ? ? ? ? ? ? 146 GLN B CA 1 +ATOM 2014 C C . GLN B 2 146 ? 13.434 91.066 -55.360 1.00 14.76 ? ? ? ? ? ? 146 GLN B C 1 +ATOM 2015 O O . GLN B 2 146 ? 13.734 89.925 -54.991 1.00 12.62 ? ? ? ? ? ? 146 GLN B O 1 +ATOM 2016 C CB . GLN B 2 146 ? 14.852 92.695 -54.164 1.00 15.29 ? ? ? ? ? ? 146 GLN B CB 1 +ATOM 2017 C CG . GLN B 2 146 ? 14.915 93.883 -53.203 1.00 15.56 ? ? ? ? ? ? 146 GLN B CG 1 +ATOM 2018 C CD . GLN B 2 146 ? 16.273 94.492 -53.179 1.00 18.50 ? ? ? ? ? ? 146 GLN B CD 1 +ATOM 2019 O OE1 . GLN B 2 146 ? 17.342 93.781 -53.079 1.00 18.79 ? ? ? ? ? ? 146 GLN B OE1 1 +ATOM 2020 N NE2 . GLN B 2 146 ? 16.291 95.800 -53.332 1.00 18.71 ? ? ? ? ? ? 146 GLN B NE2 1 +ATOM 2021 N N . THR B 2 147 ? 13.218 91.384 -56.629 1.00 14.53 ? ? ? ? ? ? 147 THR B N 1 +ATOM 2022 C CA . THR B 2 147 ? 13.246 90.289 -57.663 1.00 12.61 ? ? ? ? ? ? 147 THR B CA 1 +ATOM 2023 C C . THR B 2 147 ? 13.786 90.853 -59.005 1.00 11.23 ? ? ? ? ? ? 147 THR B C 1 +ATOM 2024 O O . THR B 2 147 ? 13.910 92.079 -59.168 1.00 10.99 ? ? ? ? ? ? 147 THR B O 1 +ATOM 2025 C CB . THR B 2 147 ? 11.877 89.794 -57.949 1.00 11.13 ? ? ? ? ? ? 147 THR B CB 1 +ATOM 2026 O OG1 . THR B 2 147 ? 11.982 88.639 -58.863 1.00 11.61 ? ? ? ? ? ? 147 THR B OG1 1 +ATOM 2027 C CG2 . THR B 2 147 ? 11.081 90.946 -58.616 1.00 5.83 ? ? ? ? ? ? 147 THR B CG2 1 +ATOM 2028 N N . ASP B 2 148 ? 14.115 89.978 -59.937 1.00 10.18 ? ? ? ? ? ? 148 ASP B N 1 +ATOM 2029 C CA . ASP B 2 148 ? 14.563 90.373 -61.257 1.00 10.48 ? ? ? ? ? ? 148 ASP B CA 1 +ATOM 2030 C C . ASP B 2 148 ? 13.474 90.219 -62.298 1.00 11.60 ? ? ? ? ? ? 148 ASP B C 1 +ATOM 2031 O O . ASP B 2 148 ? 13.622 90.804 -63.393 1.00 12.41 ? ? ? ? ? ? 148 ASP B O 1 +ATOM 2032 C CB . ASP B 2 148 ? 15.841 89.592 -61.685 1.00 9.84 ? ? ? ? ? ? 148 ASP B CB 1 +ATOM 2033 C CG . ASP B 2 148 ? 15.558 88.075 -61.807 1.00 11.48 ? ? ? ? ? ? 148 ASP B CG 1 +ATOM 2034 O OD1 . ASP B 2 148 ? 16.421 87.265 -62.192 1.00 4.81 ? ? ? ? ? ? 148 ASP B OD1 1 +ATOM 2035 O OD2 . ASP B 2 148 ? 14.466 87.683 -61.423 1.00 7.10 ? ? ? ? ? ? 148 ASP B OD2 1 +ATOM 2036 N N . LYS B 2 149 ? 12.332 89.534 -61.997 1.00 11.88 ? ? ? ? ? ? 149 LYS B N 1 +ATOM 2037 C CA . LYS B 2 149 ? 11.258 89.381 -62.974 1.00 10.08 ? ? ? ? ? ? 149 LYS B CA 1 +ATOM 2038 C C . LYS B 2 149 ? 10.382 90.661 -63.193 1.00 11.09 ? ? ? ? ? ? 149 LYS B C 1 +ATOM 2039 O O . LYS B 2 149 ? 10.161 91.470 -62.235 1.00 12.10 ? ? ? ? ? ? 149 LYS B O 1 +ATOM 2040 C CB . LYS B 2 149 ? 10.389 88.174 -62.594 1.00 11.55 ? ? ? ? ? ? 149 LYS B CB 1 +ATOM 2041 C CG . LYS B 2 149 ? 11.188 87.045 -61.819 1.00 7.50 ? ? ? ? ? ? 149 LYS B CG 1 +ATOM 2042 C CD . LYS B 2 149 ? 12.368 86.532 -62.637 1.00 2.00 ? ? ? ? ? ? 149 LYS B CD 1 +ATOM 2043 C CE . LYS B 2 149 ? 12.881 85.112 -62.243 1.00 3.24 ? ? ? ? ? ? 149 LYS B CE 1 +ATOM 2044 N NZ . LYS B 2 149 ? 13.152 84.927 -60.827 1.00 2.00 ? ? ? ? ? ? 149 LYS B NZ 1 +ATOM 2045 N N . LYS B 2 150 ? 9.764 90.813 -64.379 1.00 10.58 ? ? ? ? ? ? 150 LYS B N 1 +ATOM 2046 C CA . LYS B 2 150 ? 8.923 92.106 -64.677 1.00 9.53 ? ? ? ? ? ? 150 LYS B CA 1 +ATOM 2047 C C . LYS B 2 150 ? 7.539 91.632 -64.457 1.00 11.23 ? ? ? ? ? ? 150 LYS B C 1 +ATOM 2048 O O . LYS B 2 150 ? 6.500 92.418 -64.529 1.00 10.14 ? ? ? ? ? ? 150 LYS B O 1 +ATOM 2049 C CB . LYS B 2 150 ? 9.052 92.532 -66.136 1.00 4.52 ? ? ? ? ? ? 150 LYS B CB 1 +ATOM 2050 C CG . LYS B 2 150 ? 8.851 94.008 -66.451 1.00 13.20 ? ? ? ? ? ? 150 LYS B CG 1 +ATOM 2051 C CD . LYS B 2 150 ? 9.400 94.300 -67.839 1.00 9.55 ? ? ? ? ? ? 150 LYS B CD 1 +ATOM 2052 C CE . LYS B 2 150 ? 10.997 94.288 -67.822 1.00 4.98 ? ? ? ? ? ? 150 LYS B CE 1 +ATOM 2053 N NZ . LYS B 2 150 ? 11.424 94.556 -69.223 1.00 4.30 ? ? ? ? ? ? 150 LYS B NZ 1 +ATOM 2054 N N . SER B 2 151 ? 7.503 90.300 -64.323 1.00 9.23 ? ? ? ? ? ? 151 SER B N 1 +ATOM 2055 C CA . SER B 2 151 ? 6.316 89.645 -63.928 1.00 10.30 ? ? ? ? ? ? 151 SER B CA 1 +ATOM 2056 C C . SER B 2 151 ? 6.768 88.289 -63.338 1.00 11.72 ? ? ? ? ? ? 151 SER B C 1 +ATOM 2057 O O . SER B 2 151 ? 7.337 87.448 -64.084 1.00 8.10 ? ? ? ? ? ? 151 SER B O 1 +ATOM 2058 C CB . SER B 2 151 ? 5.377 89.450 -65.116 1.00 10.96 ? ? ? ? ? ? 151 SER B CB 1 +ATOM 2059 O OG . SER B 2 151 ? 4.585 88.212 -64.909 1.00 14.65 ? ? ? ? ? ? 151 SER B OG 1 +ATOM 2060 N N . VAL B 2 152 ? 6.455 88.057 -62.037 1.00 11.10 ? ? ? ? ? ? 152 VAL B N 1 +ATOM 2061 C CA . VAL B 2 152 ? 7.048 86.941 -61.284 1.00 9.74 ? ? ? ? ? ? 152 VAL B CA 1 +ATOM 2062 C C . VAL B 2 152 ? 6.031 86.059 -60.641 1.00 10.99 ? ? ? ? ? ? 152 VAL B C 1 +ATOM 2063 O O . VAL B 2 152 ? 4.885 86.505 -60.445 1.00 6.61 ? ? ? ? ? ? 152 VAL B O 1 +ATOM 2064 C CB . VAL B 2 152 ? 7.801 87.481 -60.116 1.00 9.35 ? ? ? ? ? ? 152 VAL B CB 1 +ATOM 2065 C CG1 . VAL B 2 152 ? 6.878 88.376 -59.353 1.00 11.35 ? ? ? ? ? ? 152 VAL B CG1 1 +ATOM 2066 C CG2 . VAL B 2 152 ? 8.253 86.384 -59.300 1.00 13.03 ? ? ? ? ? ? 152 VAL B CG2 1 +ATOM 2067 N N . THR B 2 153 ? 6.510 84.848 -60.248 1.00 11.20 ? ? ? ? ? ? 153 THR B N 1 +ATOM 2068 C CA . THR B 2 153 ? 5.698 83.768 -59.709 1.00 11.26 ? ? ? ? ? ? 153 THR B CA 1 +ATOM 2069 C C . THR B 2 153 ? 5.340 84.185 -58.299 1.00 12.21 ? ? ? ? ? ? 153 THR B C 1 +ATOM 2070 O O . THR B 2 153 ? 6.251 84.416 -57.503 1.00 12.96 ? ? ? ? ? ? 153 THR B O 1 +ATOM 2071 C CB . THR B 2 153 ? 6.433 82.432 -59.655 1.00 11.29 ? ? ? ? ? ? 153 THR B CB 1 +ATOM 2072 O OG1 . THR B 2 153 ? 7.814 82.597 -59.311 1.00 11.34 ? ? ? ? ? ? 153 THR B OG1 1 +ATOM 2073 C CG2 . THR B 2 153 ? 6.466 81.805 -60.952 1.00 12.78 ? ? ? ? ? ? 153 THR B CG2 1 +ATOM 2074 N N . ALA B 2 154 ? 4.019 84.290 -57.955 1.00 12.08 ? ? ? ? ? ? 154 ALA B N 1 +ATOM 2075 C CA . ALA B 2 154 ? 3.649 84.533 -56.565 1.00 9.26 ? ? ? ? ? ? 154 ALA B CA 1 +ATOM 2076 C C . ALA B 2 154 ? 4.533 83.702 -55.618 1.00 11.16 ? ? ? ? ? ? 154 ALA B C 1 +ATOM 2077 O O . ALA B 2 154 ? 4.940 84.181 -54.553 1.00 12.36 ? ? ? ? ? ? 154 ALA B O 1 +ATOM 2078 C CB . ALA B 2 154 ? 2.205 84.209 -56.320 1.00 9.88 ? ? ? ? ? ? 154 ALA B CB 1 +ATOM 2079 N N . GLN B 2 155 ? 4.785 82.440 -55.964 1.00 12.24 ? ? ? ? ? ? 155 GLN B N 1 +ATOM 2080 C CA . GLN B 2 155 ? 5.619 81.588 -55.156 1.00 11.20 ? ? ? ? ? ? 155 GLN B CA 1 +ATOM 2081 C C . GLN B 2 155 ? 6.899 82.299 -54.858 1.00 11.78 ? ? ? ? ? ? 155 GLN B C 1 +ATOM 2082 O O . GLN B 2 155 ? 7.191 82.525 -53.686 1.00 12.77 ? ? ? ? ? ? 155 GLN B O 1 +ATOM 2083 C CB . GLN B 2 155 ? 5.908 80.251 -55.863 1.00 11.22 ? ? ? ? ? ? 155 GLN B CB 1 +ATOM 2084 C CG . GLN B 2 155 ? 6.855 79.389 -55.121 1.00 9.44 ? ? ? ? ? ? 155 GLN B CG 1 +ATOM 2085 C CD . GLN B 2 155 ? 6.851 78.024 -55.598 1.00 12.25 ? ? ? ? ? ? 155 GLN B CD 1 +ATOM 2086 O OE1 . GLN B 2 155 ? 7.563 77.137 -55.072 1.00 14.74 ? ? ? ? ? ? 155 GLN B OE1 1 +ATOM 2087 N NE2 . GLN B 2 155 ? 6.021 77.785 -56.576 1.00 12.35 ? ? ? ? ? ? 155 GLN B NE2 1 +ATOM 2088 N N . GLU B 2 156 ? 7.640 82.714 -55.879 1.00 12.68 ? ? ? ? ? ? 156 GLU B N 1 +ATOM 2089 C CA . GLU B 2 156 ? 8.891 83.439 -55.654 1.00 11.50 ? ? ? ? ? ? 156 GLU B CA 1 +ATOM 2090 C C . GLU B 2 156 ? 8.637 84.443 -54.618 1.00 10.38 ? ? ? ? ? ? 156 GLU B C 1 +ATOM 2091 O O . GLU B 2 156 ? 9.384 84.522 -53.634 1.00 12.43 ? ? ? ? ? ? 156 GLU B O 1 +ATOM 2092 C CB . GLU B 2 156 ? 9.405 84.209 -56.862 1.00 11.73 ? ? ? ? ? ? 156 GLU B CB 1 +ATOM 2093 C CG . GLU B 2 156 ? 10.798 84.824 -56.532 1.00 10.22 ? ? ? ? ? ? 156 GLU B CG 1 +ATOM 2094 C CD . GLU B 2 156 ? 11.506 85.410 -57.710 1.00 10.70 ? ? ? ? ? ? 156 GLU B CD 1 +ATOM 2095 O OE1 . GLU B 2 156 ? 12.296 86.337 -57.499 1.00 10.68 ? ? ? ? ? ? 156 GLU B OE1 1 +ATOM 2096 O OE2 . GLU B 2 156 ? 11.198 85.056 -58.862 1.00 10.69 ? ? ? ? ? ? 156 GLU B OE2 1 +ATOM 2097 N N . LEU B 2 157 ? 7.605 85.247 -54.803 1.00 9.38 ? ? ? ? ? ? 157 LEU B N 1 +ATOM 2098 C CA . LEU B 2 157 ? 7.452 86.402 -53.926 1.00 6.92 ? ? ? ? ? ? 157 LEU B CA 1 +ATOM 2099 C C . LEU B 2 157 ? 7.151 85.981 -52.523 1.00 9.33 ? ? ? ? ? ? 157 LEU B C 1 +ATOM 2100 O O . LEU B 2 157 ? 7.821 86.443 -51.555 1.00 7.71 ? ? ? ? ? ? 157 LEU B O 1 +ATOM 2101 C CB . LEU B 2 157 ? 6.296 87.275 -54.392 1.00 7.19 ? ? ? ? ? ? 157 LEU B CB 1 +ATOM 2102 C CG . LEU B 2 157 ? 6.432 88.273 -55.528 1.00 4.70 ? ? ? ? ? ? 157 LEU B CG 1 +ATOM 2103 C CD1 . LEU B 2 157 ? 5.233 89.109 -55.484 1.00 9.57 ? ? ? ? ? ? 157 LEU B CD1 1 +ATOM 2104 C CD2 . LEU B 2 157 ? 7.750 89.060 -55.364 1.00 2.23 ? ? ? ? ? ? 157 LEU B CD2 1 +ATOM 2105 N N . ASP B 2 158 ? 6.125 85.108 -52.393 1.00 6.81 ? ? ? ? ? ? 158 ASP B N 1 +ATOM 2106 C CA . ASP B 2 158 ? 5.819 84.524 -51.116 1.00 9.26 ? ? ? ? ? ? 158 ASP B CA 1 +ATOM 2107 C C . ASP B 2 158 ? 7.054 84.005 -50.379 1.00 9.19 ? ? ? ? ? ? 158 ASP B C 1 +ATOM 2108 O O . ASP B 2 158 ? 7.252 84.374 -49.231 1.00 8.82 ? ? ? ? ? ? 158 ASP B O 1 +ATOM 2109 C CB . ASP B 2 158 ? 4.784 83.418 -51.365 1.00 11.98 ? ? ? ? ? ? 158 ASP B CB 1 +ATOM 2110 C CG . ASP B 2 158 ? 4.422 82.679 -50.145 1.00 16.30 ? ? ? ? ? ? 158 ASP B CG 1 +ATOM 2111 O OD1 . ASP B 2 158 ? 3.748 83.262 -49.219 1.00 14.32 ? ? ? ? ? ? 158 ASP B OD1 1 +ATOM 2112 O OD2 . ASP B 2 158 ? 4.880 81.525 -50.123 1.00 19.46 ? ? ? ? ? ? 158 ASP B OD2 1 +ATOM 2113 N N . ILE B 2 159 ? 7.863 83.122 -51.007 1.00 9.30 ? ? ? ? ? ? 159 ILE B N 1 +ATOM 2114 C CA . ILE B 2 159 ? 8.998 82.477 -50.346 1.00 8.37 ? ? ? ? ? ? 159 ILE B CA 1 +ATOM 2115 C C . ILE B 2 159 ? 9.803 83.588 -49.644 1.00 10.33 ? ? ? ? ? ? 159 ILE B C 1 +ATOM 2116 O O . ILE B 2 159 ? 9.997 83.623 -48.443 1.00 7.57 ? ? ? ? ? ? 159 ILE B O 1 +ATOM 2117 C CB . ILE B 2 159 ? 9.929 81.735 -51.351 1.00 11.06 ? ? ? ? ? ? 159 ILE B CB 1 +ATOM 2118 C CG1 . ILE B 2 159 ? 9.363 80.388 -51.909 1.00 7.96 ? ? ? ? ? ? 159 ILE B CG1 1 +ATOM 2119 C CG2 . ILE B 2 159 ? 11.177 81.314 -50.633 1.00 9.39 ? ? ? ? ? ? 159 ILE B CG2 1 +ATOM 2120 C CD1 . ILE B 2 159 ? 7.844 80.183 -51.454 1.00 17.04 ? ? ? ? ? ? 159 ILE B CD1 1 +ATOM 2121 N N . LYS B 2 160 ? 10.165 84.572 -50.452 1.00 11.82 ? ? ? ? ? ? 160 LYS B N 1 +ATOM 2122 C CA . LYS B 2 160 ? 11.039 85.659 -50.114 1.00 11.64 ? ? ? ? ? ? 160 LYS B CA 1 +ATOM 2123 C C . LYS B 2 160 ? 10.470 86.359 -48.872 1.00 11.98 ? ? ? ? ? ? 160 LYS B C 1 +ATOM 2124 O O . LYS B 2 160 ? 11.216 86.627 -47.920 1.00 12.74 ? ? ? ? ? ? 160 LYS B O 1 +ATOM 2125 C CB . LYS B 2 160 ? 11.194 86.610 -51.340 1.00 12.67 ? ? ? ? ? ? 160 LYS B CB 1 +ATOM 2126 C CG . LYS B 2 160 ? 12.181 86.122 -52.431 1.00 9.61 ? ? ? ? ? ? 160 LYS B CG 1 +ATOM 2127 C CD . LYS B 2 160 ? 12.580 87.203 -53.487 1.00 11.23 ? ? ? ? ? ? 160 LYS B CD 1 +ATOM 2128 C CE . LYS B 2 160 ? 13.616 86.635 -54.541 1.00 9.99 ? ? ? ? ? ? 160 LYS B CE 1 +ATOM 2129 N NZ . LYS B 2 160 ? 14.115 87.376 -55.820 1.00 5.35 ? ? ? ? ? ? 160 LYS B NZ 1 +ATOM 2130 N N . ALA B 2 161 ? 9.146 86.534 -48.838 1.00 12.01 ? ? ? ? ? ? 161 ALA B N 1 +ATOM 2131 C CA . ALA B 2 161 ? 8.426 87.120 -47.715 1.00 11.13 ? ? ? ? ? ? 161 ALA B CA 1 +ATOM 2132 C C . ALA B 2 161 ? 8.716 86.295 -46.441 1.00 11.55 ? ? ? ? ? ? 161 ALA B C 1 +ATOM 2133 O O . ALA B 2 161 ? 9.305 86.799 -45.452 1.00 9.66 ? ? ? ? ? ? 161 ALA B O 1 +ATOM 2134 C CB . ALA B 2 161 ? 6.886 87.065 -48.056 1.00 12.32 ? ? ? ? ? ? 161 ALA B CB 1 +ATOM 2135 N N . ARG B 2 162 ? 8.197 85.055 -46.442 1.00 11.54 ? ? ? ? ? ? 162 ARG B N 1 +ATOM 2136 C CA . ARG B 2 162 ? 8.422 84.079 -45.400 1.00 9.79 ? ? ? ? ? ? 162 ARG B CA 1 +ATOM 2137 C C . ARG B 2 162 ? 9.892 83.993 -44.978 1.00 9.42 ? ? ? ? ? ? 162 ARG B C 1 +ATOM 2138 O O . ARG B 2 162 ? 10.168 84.068 -43.811 1.00 10.61 ? ? ? ? ? ? 162 ARG B O 1 +ATOM 2139 C CB . ARG B 2 162 ? 7.896 82.740 -45.885 1.00 10.88 ? ? ? ? ? ? 162 ARG B CB 1 +ATOM 2140 C CG . ARG B 2 162 ? 6.352 82.681 -45.804 1.00 13.06 ? ? ? ? ? ? 162 ARG B CG 1 +ATOM 2141 C CD . ARG B 2 162 ? 5.850 81.273 -46.220 1.00 10.66 ? ? ? ? ? ? 162 ARG B CD 1 +ATOM 2142 N NE . ARG B 2 162 ? 4.394 81.194 -46.520 1.00 10.75 ? ? ? ? ? ? 162 ARG B NE 1 +ATOM 2143 C CZ . ARG B 2 162 ? 3.785 80.040 -46.788 1.00 9.56 ? ? ? ? ? ? 162 ARG B CZ 1 +ATOM 2144 N NH1 . ARG B 2 162 ? 4.494 78.951 -46.798 1.00 8.33 ? ? ? ? ? ? 162 ARG B NH1 1 +ATOM 2145 N NH2 . ARG B 2 162 ? 2.508 79.945 -47.064 1.00 10.35 ? ? ? ? ? ? 162 ARG B NH2 1 +ATOM 2146 N N . ASN B 2 163 ? 10.835 83.795 -45.876 1.00 10.21 ? ? ? ? ? ? 163 ASN B N 1 +ATOM 2147 C CA . ASN B 2 163 ? 12.235 83.716 -45.525 1.00 12.67 ? ? ? ? ? ? 163 ASN B CA 1 +ATOM 2148 C C . ASN B 2 163 ? 12.604 84.864 -44.587 1.00 15.05 ? ? ? ? ? ? 163 ASN B C 1 +ATOM 2149 O O . ASN B 2 163 ? 13.316 84.622 -43.558 1.00 17.57 ? ? ? ? ? ? 163 ASN B O 1 +ATOM 2150 C CB . ASN B 2 163 ? 13.070 83.786 -46.788 1.00 14.36 ? ? ? ? ? ? 163 ASN B CB 1 +ATOM 2151 C CG . ASN B 2 163 ? 14.512 83.980 -46.551 1.00 14.15 ? ? ? ? ? ? 163 ASN B CG 1 +ATOM 2152 O OD1 . ASN B 2 163 ? 15.211 83.055 -46.280 1.00 11.96 ? ? ? ? ? ? 163 ASN B OD1 1 +ATOM 2153 N ND2 . ASN B 2 163 ? 15.004 85.206 -46.822 1.00 24.48 ? ? ? ? ? ? 163 ASN B ND2 1 +ATOM 2154 N N . PHE B 2 164 ? 12.080 86.093 -44.849 1.00 15.44 ? ? ? ? ? ? 164 PHE B N 1 +ATOM 2155 C CA . PHE B 2 164 ? 12.399 87.286 -44.019 1.00 15.88 ? ? ? ? ? ? 164 PHE B CA 1 +ATOM 2156 C C . PHE B 2 164 ? 11.749 87.102 -42.681 1.00 16.37 ? ? ? ? ? ? 164 PHE B C 1 +ATOM 2157 O O . PHE B 2 164 ? 12.455 87.126 -41.657 1.00 16.67 ? ? ? ? ? ? 164 PHE B O 1 +ATOM 2158 C CB . PHE B 2 164 ? 11.861 88.609 -44.588 1.00 17.00 ? ? ? ? ? ? 164 PHE B CB 1 +ATOM 2159 C CG . PHE B 2 164 ? 12.462 89.877 -43.968 1.00 14.90 ? ? ? ? ? ? 164 PHE B CG 1 +ATOM 2160 C CD1 . PHE B 2 164 ? 13.725 90.325 -44.338 1.00 13.56 ? ? ? ? ? ? 164 PHE B CD1 1 +ATOM 2161 C CD2 . PHE B 2 164 ? 11.668 90.727 -43.203 1.00 15.63 ? ? ? ? ? ? 164 PHE B CD2 1 +ATOM 2162 C CE1 . PHE B 2 164 ? 14.224 91.559 -43.866 1.00 13.87 ? ? ? ? ? ? 164 PHE B CE1 1 +ATOM 2163 C CE2 . PHE B 2 164 ? 12.157 91.868 -42.730 1.00 19.60 ? ? ? ? ? ? 164 PHE B CE2 1 +ATOM 2164 C CZ . PHE B 2 164 ? 13.479 92.294 -43.064 1.00 18.93 ? ? ? ? ? ? 164 PHE B CZ 1 +ATOM 2165 N N . LEU B 2 165 ? 10.410 86.953 -42.669 1.00 15.37 ? ? ? ? ? ? 165 LEU B N 1 +ATOM 2166 C CA . LEU B 2 165 ? 9.702 86.666 -41.401 1.00 13.55 ? ? ? ? ? ? 165 LEU B CA 1 +ATOM 2167 C C . LEU B 2 165 ? 10.424 85.562 -40.539 1.00 13.06 ? ? ? ? ? ? 165 LEU B C 1 +ATOM 2168 O O . LEU B 2 165 ? 10.520 85.713 -39.307 1.00 11.08 ? ? ? ? ? ? 165 LEU B O 1 +ATOM 2169 C CB . LEU B 2 165 ? 8.245 86.377 -41.674 1.00 13.17 ? ? ? ? ? ? 165 LEU B CB 1 +ATOM 2170 C CG . LEU B 2 165 ? 7.361 87.729 -41.740 1.00 13.02 ? ? ? ? ? ? 165 LEU B CG 1 +ATOM 2171 C CD1 . LEU B 2 165 ? 8.178 89.013 -41.878 1.00 11.78 ? ? ? ? ? ? 165 LEU B CD1 1 +ATOM 2172 C CD2 . LEU B 2 165 ? 6.474 87.628 -42.851 1.00 6.61 ? ? ? ? ? ? 165 LEU B CD2 1 +ATOM 2173 N N . ILE B 2 166 ? 10.884 84.469 -41.152 1.00 11.42 ? ? ? ? ? ? 166 ILE B N 1 +ATOM 2174 C CA . ILE B 2 166 ? 11.692 83.493 -40.416 1.00 11.67 ? ? ? ? ? ? 166 ILE B CA 1 +ATOM 2175 C C . ILE B 2 166 ? 12.885 84.313 -39.938 1.00 10.13 ? ? ? ? ? ? 166 ILE B C 1 +ATOM 2176 O O . ILE B 2 166 ? 13.040 84.607 -38.744 1.00 10.32 ? ? ? ? ? ? 166 ILE B O 1 +ATOM 2177 C CB . ILE B 2 166 ? 12.252 82.345 -41.291 1.00 11.20 ? ? ? ? ? ? 166 ILE B CB 1 +ATOM 2178 C CG1 . ILE B 2 166 ? 11.249 81.284 -41.675 1.00 11.84 ? ? ? ? ? ? 166 ILE B CG1 1 +ATOM 2179 C CG2 . ILE B 2 166 ? 13.248 81.641 -40.507 1.00 11.60 ? ? ? ? ? ? 166 ILE B CG2 1 +ATOM 2180 C CD1 . ILE B 2 166 ? 9.884 81.831 -42.041 1.00 22.91 ? ? ? ? ? ? 166 ILE B CD1 1 +ATOM 2181 N N . ASN B 2 167 ? 13.770 84.714 -40.837 1.00 11.87 ? ? ? ? ? ? 167 ASN B N 1 +ATOM 2182 C CA . ASN B 2 167 ? 14.978 85.474 -40.340 1.00 14.05 ? ? ? ? ? ? 167 ASN B CA 1 +ATOM 2183 C C . ASN B 2 167 ? 14.829 86.695 -39.391 1.00 12.90 ? ? ? ? ? ? 167 ASN B C 1 +ATOM 2184 O O . ASN B 2 167 ? 15.831 87.273 -38.896 1.00 13.51 ? ? ? ? ? ? 167 ASN B O 1 +ATOM 2185 C CB . ASN B 2 167 ? 15.834 85.843 -41.520 1.00 14.78 ? ? ? ? ? ? 167 ASN B CB 1 +ATOM 2186 C CG . ASN B 2 167 ? 16.375 84.558 -42.230 1.00 19.05 ? ? ? ? ? ? 167 ASN B CG 1 +ATOM 2187 O OD1 . ASN B 2 167 ? 15.645 83.560 -42.347 1.00 14.46 ? ? ? ? ? ? 167 ASN B OD1 1 +ATOM 2188 N ND2 . ASN B 2 167 ? 17.676 84.566 -42.610 1.00 19.30 ? ? ? ? ? ? 167 ASN B ND2 1 +ATOM 2189 N N . LYS B 2 168 ? 13.615 87.148 -39.125 1.00 11.26 ? ? ? ? ? ? 168 LYS B N 1 +ATOM 2190 C CA . LYS B 2 168 ? 13.500 88.395 -38.258 1.00 11.77 ? ? ? ? ? ? 168 LYS B CA 1 +ATOM 2191 C C . LYS B 2 168 ? 12.337 88.450 -37.256 1.00 12.15 ? ? ? ? ? ? 168 LYS B C 1 +ATOM 2192 O O . LYS B 2 168 ? 12.322 89.311 -36.316 1.00 12.84 ? ? ? ? ? ? 168 LYS B O 1 +ATOM 2193 C CB . LYS B 2 168 ? 13.505 89.680 -39.095 1.00 9.20 ? ? ? ? ? ? 168 LYS B CB 1 +ATOM 2194 C CG . LYS B 2 168 ? 14.681 89.812 -40.078 1.00 10.37 ? ? ? ? ? ? 168 LYS B CG 1 +ATOM 2195 C CD . LYS B 2 168 ? 15.794 90.757 -39.535 1.00 8.01 ? ? ? ? ? ? 168 LYS B CD 1 +ATOM 2196 C CE . LYS B 2 168 ? 17.213 90.346 -40.138 1.00 15.79 ? ? ? ? ? ? 168 LYS B CE 1 +ATOM 2197 N NZ . LYS B 2 168 ? 17.281 88.821 -40.091 1.00 16.18 ? ? ? ? ? ? 168 LYS B NZ 1 +ATOM 2198 N N . LYS B 2 169 ? 11.339 87.613 -37.467 1.00 13.05 ? ? ? ? ? ? 169 LYS B N 1 +ATOM 2199 C CA . LYS B 2 169 ? 10.094 87.567 -36.613 1.00 12.54 ? ? ? ? ? ? 169 LYS B CA 1 +ATOM 2200 C C . LYS B 2 169 ? 9.630 86.120 -36.246 1.00 13.48 ? ? ? ? ? ? 169 LYS B C 1 +ATOM 2201 O O . LYS B 2 169 ? 8.418 85.868 -35.965 1.00 10.89 ? ? ? ? ? ? 169 LYS B O 1 +ATOM 2202 C CB . LYS B 2 169 ? 8.916 88.327 -37.262 1.00 13.42 ? ? ? ? ? ? 169 LYS B CB 1 +ATOM 2203 C CG . LYS B 2 169 ? 8.749 89.804 -36.680 1.00 17.03 ? ? ? ? ? ? 169 LYS B CG 1 +ATOM 2204 C CD . LYS B 2 169 ? 7.947 89.896 -35.456 1.00 14.89 ? ? ? ? ? ? 169 LYS B CD 1 +ATOM 2205 C CE . LYS B 2 169 ? 7.454 91.335 -35.199 1.00 16.37 ? ? ? ? ? ? 169 LYS B CE 1 +ATOM 2206 N NZ . LYS B 2 169 ? 6.425 91.315 -34.085 1.00 15.63 ? ? ? ? ? ? 169 LYS B NZ 1 +ATOM 2207 N N . ASN B 2 170 ? 10.593 85.201 -36.191 1.00 12.08 ? ? ? ? ? ? 170 ASN B N 1 +ATOM 2208 C CA . ASN B 2 170 ? 10.322 83.812 -35.828 1.00 12.48 ? ? ? ? ? ? 170 ASN B CA 1 +ATOM 2209 C C . ASN B 2 170 ? 9.004 83.244 -36.324 1.00 12.71 ? ? ? ? ? ? 170 ASN B C 1 +ATOM 2210 O O . ASN B 2 170 ? 8.240 82.589 -35.537 1.00 14.21 ? ? ? ? ? ? 170 ASN B O 1 +ATOM 2211 C CB . ASN B 2 170 ? 10.468 83.548 -34.334 1.00 11.37 ? ? ? ? ? ? 170 ASN B CB 1 +ATOM 2212 C CG . ASN B 2 170 ? 11.920 83.693 -33.827 1.00 17.78 ? ? ? ? ? ? 170 ASN B CG 1 +ATOM 2213 O OD1 . ASN B 2 170 ? 12.516 84.844 -33.851 1.00 15.93 ? ? ? ? ? ? 170 ASN B OD1 1 +ATOM 2214 N ND2 . ASN B 2 170 ? 12.530 82.540 -33.361 1.00 15.97 ? ? ? ? ? ? 170 ASN B ND2 1 +ATOM 2215 N N . LEU B 2 171 ? 8.770 83.362 -37.618 1.00 12.00 ? ? ? ? ? ? 171 LEU B N 1 +ATOM 2216 C CA . LEU B 2 171 ? 7.446 82.934 -38.152 1.00 13.94 ? ? ? ? ? ? 171 LEU B CA 1 +ATOM 2217 C C . LEU B 2 171 ? 7.249 81.443 -37.909 1.00 12.54 ? ? ? ? ? ? 171 LEU B C 1 +ATOM 2218 O O . LEU B 2 171 ? 6.137 81.008 -37.725 1.00 12.15 ? ? ? ? ? ? 171 LEU B O 1 +ATOM 2219 C CB . LEU B 2 171 ? 7.261 83.317 -39.637 1.00 13.40 ? ? ? ? ? ? 171 LEU B CB 1 +ATOM 2220 C CG . LEU B 2 171 ? 6.274 82.567 -40.512 1.00 14.34 ? ? ? ? ? ? 171 LEU B CG 1 +ATOM 2221 C CD1 . LEU B 2 171 ? 4.844 83.009 -40.145 1.00 7.49 ? ? ? ? ? ? 171 LEU B CD1 1 +ATOM 2222 C CD2 . LEU B 2 171 ? 6.735 82.999 -41.949 1.00 8.00 ? ? ? ? ? ? 171 LEU B CD2 1 +ATOM 2223 N N . TYR B 2 172 ? 8.341 80.728 -37.855 1.00 10.81 ? ? ? ? ? ? 172 TYR B N 1 +ATOM 2224 C CA . TYR B 2 172 ? 8.365 79.256 -37.737 1.00 11.68 ? ? ? ? ? ? 172 TYR B CA 1 +ATOM 2225 C C . TYR B 2 172 ? 9.645 79.034 -36.906 1.00 12.20 ? ? ? ? ? ? 172 TYR B C 1 +ATOM 2226 O O . TYR B 2 172 ? 10.677 79.740 -37.096 1.00 10.17 ? ? ? ? ? ? 172 TYR B O 1 +ATOM 2227 C CB . TYR B 2 172 ? 8.570 78.541 -39.088 1.00 11.85 ? ? ? ? ? ? 172 TYR B CB 1 +ATOM 2228 C CG . TYR B 2 172 ? 7.468 78.762 -40.131 1.00 9.76 ? ? ? ? ? ? 172 TYR B CG 1 +ATOM 2229 C CD1 . TYR B 2 172 ? 7.741 79.149 -41.451 1.00 7.06 ? ? ? ? ? ? 172 TYR B CD1 1 +ATOM 2230 C CD2 . TYR B 2 172 ? 6.145 78.621 -39.779 1.00 10.34 ? ? ? ? ? ? 172 TYR B CD2 1 +ATOM 2231 C CE1 . TYR B 2 172 ? 6.648 79.451 -42.338 1.00 9.66 ? ? ? ? ? ? 172 TYR B CE1 1 +ATOM 2232 C CE2 . TYR B 2 172 ? 5.073 78.813 -40.713 1.00 4.52 ? ? ? ? ? ? 172 TYR B CE2 1 +ATOM 2233 C CZ . TYR B 2 172 ? 5.331 79.239 -41.922 1.00 7.82 ? ? ? ? ? ? 172 TYR B CZ 1 +ATOM 2234 O OH . TYR B 2 172 ? 4.253 79.404 -42.710 1.00 8.43 ? ? ? ? ? ? 172 TYR B OH 1 +ATOM 2235 N N . GLU B 2 173 ? 9.500 78.171 -35.925 1.00 10.42 ? ? ? ? ? ? 173 GLU B N 1 +ATOM 2236 C CA . GLU B 2 173 ? 10.576 77.696 -35.098 1.00 10.75 ? ? ? ? ? ? 173 GLU B CA 1 +ATOM 2237 C C . GLU B 2 173 ? 10.569 76.151 -35.102 1.00 8.85 ? ? ? ? ? ? 173 GLU B C 1 +ATOM 2238 O O . GLU B 2 173 ? 9.491 75.561 -35.281 1.00 8.01 ? ? ? ? ? ? 173 GLU B O 1 +ATOM 2239 C CB . GLU B 2 173 ? 10.446 78.222 -33.678 1.00 10.73 ? ? ? ? ? ? 173 GLU B CB 1 +ATOM 2240 C CG . GLU B 2 173 ? 11.265 79.448 -33.450 1.00 12.19 ? ? ? ? ? ? 173 GLU B CG 1 +ATOM 2241 C CD . GLU B 2 173 ? 11.168 80.039 -32.022 1.00 15.69 ? ? ? ? ? ? 173 GLU B CD 1 +ATOM 2242 O OE1 . GLU B 2 173 ? 10.013 80.268 -31.509 1.00 15.58 ? ? ? ? ? ? 173 GLU B OE1 1 +ATOM 2243 O OE2 . GLU B 2 173 ? 12.274 80.389 -31.525 1.00 12.51 ? ? ? ? ? ? 173 GLU B OE2 1 +ATOM 2244 N N . PHE B 2 174 ? 11.758 75.549 -34.925 1.00 6.15 ? ? ? ? ? ? 174 PHE B N 1 +ATOM 2245 C CA . PHE B 2 174 ? 11.932 74.151 -34.929 1.00 8.07 ? ? ? ? ? ? 174 PHE B CA 1 +ATOM 2246 C C . PHE B 2 174 ? 10.870 73.308 -34.207 1.00 9.68 ? ? ? ? ? ? 174 PHE B C 1 +ATOM 2247 O O . PHE B 2 174 ? 10.626 72.209 -34.646 1.00 9.78 ? ? ? ? ? ? 174 PHE B O 1 +ATOM 2248 C CB . PHE B 2 174 ? 13.303 73.732 -34.570 1.00 7.52 ? ? ? ? ? ? 174 PHE B CB 1 +ATOM 2249 C CG . PHE B 2 174 ? 13.510 72.266 -34.568 1.00 5.79 ? ? ? ? ? ? 174 PHE B CG 1 +ATOM 2250 C CD1 . PHE B 2 174 ? 14.065 71.623 -35.663 1.00 14.25 ? ? ? ? ? ? 174 PHE B CD1 1 +ATOM 2251 C CD2 . PHE B 2 174 ? 13.263 71.536 -33.446 1.00 9.44 ? ? ? ? ? ? 174 PHE B CD2 1 +ATOM 2252 C CE1 . PHE B 2 174 ? 14.391 70.235 -35.653 1.00 10.77 ? ? ? ? ? ? 174 PHE B CE1 1 +ATOM 2253 C CE2 . PHE B 2 174 ? 13.485 70.101 -33.390 1.00 10.57 ? ? ? ? ? ? 174 PHE B CE2 1 +ATOM 2254 C CZ . PHE B 2 174 ? 14.040 69.450 -34.497 1.00 12.18 ? ? ? ? ? ? 174 PHE B CZ 1 +ATOM 2255 N N . ASN B 2 175 ? 10.204 73.806 -33.170 1.00 12.47 ? ? ? ? ? ? 175 ASN B N 1 +ATOM 2256 C CA . ASN B 2 175 ? 9.083 73.005 -32.528 1.00 13.00 ? ? ? ? ? ? 175 ASN B CA 1 +ATOM 2257 C C . ASN B 2 175 ? 7.697 73.473 -32.777 1.00 12.75 ? ? ? ? ? ? 175 ASN B C 1 +ATOM 2258 O O . ASN B 2 175 ? 6.675 72.740 -32.556 1.00 16.51 ? ? ? ? ? ? 175 ASN B O 1 +ATOM 2259 C CB . ASN B 2 175 ? 9.316 72.909 -31.030 1.00 12.93 ? ? ? ? ? ? 175 ASN B CB 1 +ATOM 2260 C CG . ASN B 2 175 ? 10.835 72.902 -30.648 1.00 19.64 ? ? ? ? ? ? 175 ASN B CG 1 +ATOM 2261 O OD1 . ASN B 2 175 ? 11.562 73.894 -30.895 1.00 24.36 ? ? ? ? ? ? 175 ASN B OD1 1 +ATOM 2262 N ND2 . ASN B 2 175 ? 11.309 71.787 -30.048 1.00 18.24 ? ? ? ? ? ? 175 ASN B ND2 1 +ATOM 2263 N N . SER B 2 176 ? 7.597 74.751 -33.083 1.00 12.74 ? ? ? ? ? ? 176 SER B N 1 +ATOM 2264 C CA . SER B 2 176 ? 6.358 75.376 -33.393 1.00 12.21 ? ? ? ? ? ? 176 SER B CA 1 +ATOM 2265 C C . SER B 2 176 ? 6.504 76.858 -33.733 1.00 12.97 ? ? ? ? ? ? 176 SER B C 1 +ATOM 2266 O O . SER B 2 176 ? 7.577 77.313 -34.215 1.00 13.11 ? ? ? ? ? ? 176 SER B O 1 +ATOM 2267 C CB . SER B 2 176 ? 5.358 75.164 -32.278 1.00 14.14 ? ? ? ? ? ? 176 SER B CB 1 +ATOM 2268 O OG . SER B 2 176 ? 4.137 75.662 -32.658 1.00 7.94 ? ? ? ? ? ? 176 SER B OG 1 +ATOM 2269 N N . SER B 2 177 ? 5.427 77.594 -33.519 1.00 10.45 ? ? ? ? ? ? 177 SER B N 1 +ATOM 2270 C CA . SER B 2 177 ? 5.393 79.010 -33.915 1.00 12.73 ? ? ? ? ? ? 177 SER B CA 1 +ATOM 2271 C C . SER B 2 177 ? 4.541 79.885 -32.965 1.00 12.63 ? ? ? ? ? ? 177 SER B C 1 +ATOM 2272 O O . SER B 2 177 ? 3.448 79.464 -32.507 1.00 11.87 ? ? ? ? ? ? 177 SER B O 1 +ATOM 2273 C CB . SER B 2 177 ? 4.833 79.114 -35.350 1.00 12.31 ? ? ? ? ? ? 177 SER B CB 1 +ATOM 2274 O OG . SER B 2 177 ? 5.052 80.370 -35.936 1.00 11.70 ? ? ? ? ? ? 177 SER B OG 1 +ATOM 2275 N N . PRO B 2 178 ? 5.080 81.076 -32.644 1.00 12.02 ? ? ? ? ? ? 178 PRO B N 1 +ATOM 2276 C CA . PRO B 2 178 ? 4.547 82.091 -31.802 1.00 9.04 ? ? ? ? ? ? 178 PRO B CA 1 +ATOM 2277 C C . PRO B 2 178 ? 3.199 82.494 -32.270 1.00 8.64 ? ? ? ? ? ? 178 PRO B C 1 +ATOM 2278 O O . PRO B 2 178 ? 2.496 83.197 -31.526 1.00 10.15 ? ? ? ? ? ? 178 PRO B O 1 +ATOM 2279 C CB . PRO B 2 178 ? 5.504 83.279 -32.044 1.00 6.82 ? ? ? ? ? ? 178 PRO B CB 1 +ATOM 2280 C CG . PRO B 2 178 ? 6.732 82.693 -32.542 1.00 10.75 ? ? ? ? ? ? 178 PRO B CG 1 +ATOM 2281 C CD . PRO B 2 178 ? 6.362 81.497 -33.266 1.00 10.69 ? ? ? ? ? ? 178 PRO B CD 1 +ATOM 2282 N N . TYR B 2 179 ? 2.828 82.127 -33.485 1.00 8.35 ? ? ? ? ? ? 179 TYR B N 1 +ATOM 2283 C CA . TYR B 2 179 ? 1.535 82.531 -34.083 1.00 7.55 ? ? ? ? ? ? 179 TYR B CA 1 +ATOM 2284 C C . TYR B 2 179 ? 0.545 81.338 -34.147 1.00 9.22 ? ? ? ? ? ? 179 TYR B C 1 +ATOM 2285 O O . TYR B 2 179 ? 0.978 80.119 -34.091 1.00 7.45 ? ? ? ? ? ? 179 TYR B O 1 +ATOM 2286 C CB . TYR B 2 179 ? 1.749 83.185 -35.439 1.00 7.94 ? ? ? ? ? ? 179 TYR B CB 1 +ATOM 2287 C CG . TYR B 2 179 ? 2.835 84.308 -35.407 1.00 9.55 ? ? ? ? ? ? 179 TYR B CG 1 +ATOM 2288 C CD1 . TYR B 2 179 ? 4.125 84.015 -35.696 1.00 4.63 ? ? ? ? ? ? 179 TYR B CD1 1 +ATOM 2289 C CD2 . TYR B 2 179 ? 2.489 85.691 -35.052 1.00 5.68 ? ? ? ? ? ? 179 TYR B CD2 1 +ATOM 2290 C CE1 . TYR B 2 179 ? 5.148 85.040 -35.661 1.00 9.84 ? ? ? ? ? ? 179 TYR B CE1 1 +ATOM 2291 C CE2 . TYR B 2 179 ? 3.437 86.672 -35.060 1.00 10.92 ? ? ? ? ? ? 179 TYR B CE2 1 +ATOM 2292 C CZ . TYR B 2 179 ? 4.731 86.347 -35.363 1.00 7.69 ? ? ? ? ? ? 179 TYR B CZ 1 +ATOM 2293 O OH . TYR B 2 179 ? 5.601 87.296 -35.362 1.00 11.82 ? ? ? ? ? ? 179 TYR B OH 1 +ATOM 2294 N N . GLU B 2 180 ? -0.758 81.659 -34.154 1.00 7.58 ? ? ? ? ? ? 180 GLU B N 1 +ATOM 2295 C CA . GLU B 2 180 ? -1.771 80.611 -34.103 1.00 8.20 ? ? ? ? ? ? 180 GLU B CA 1 +ATOM 2296 C C . GLU B 2 180 ? -2.225 80.392 -35.524 1.00 9.69 ? ? ? ? ? ? 180 GLU B C 1 +ATOM 2297 O O . GLU B 2 180 ? -2.495 79.213 -35.937 1.00 12.55 ? ? ? ? ? ? 180 GLU B O 1 +ATOM 2298 C CB . GLU B 2 180 ? -2.968 81.073 -33.226 1.00 9.88 ? ? ? ? ? ? 180 GLU B CB 1 +ATOM 2299 C CG . GLU B 2 180 ? -4.214 80.055 -33.074 1.00 7.74 ? ? ? ? ? ? 180 GLU B CG 1 +ATOM 2300 C CD . GLU B 2 180 ? -3.815 78.698 -32.652 1.00 14.00 ? ? ? ? ? ? 180 GLU B CD 1 +ATOM 2301 O OE1 . GLU B 2 180 ? -4.718 77.859 -32.381 1.00 13.19 ? ? ? ? ? ? 180 GLU B OE1 1 +ATOM 2302 O OE2 . GLU B 2 180 ? -2.594 78.441 -32.539 1.00 14.28 ? ? ? ? ? ? 180 GLU B OE2 1 +ATOM 2303 N N . THR B 2 181 ? -2.340 81.495 -36.291 1.00 7.35 ? ? ? ? ? ? 181 THR B N 1 +ATOM 2304 C CA . THR B 2 181 ? -2.758 81.443 -37.668 1.00 5.80 ? ? ? ? ? ? 181 THR B CA 1 +ATOM 2305 C C . THR B 2 181 ? -2.063 82.479 -38.501 1.00 8.40 ? ? ? ? ? ? 181 THR B C 1 +ATOM 2306 O O . THR B 2 181 ? -1.553 83.505 -37.992 1.00 8.91 ? ? ? ? ? ? 181 THR B O 1 +ATOM 2307 C CB . THR B 2 181 ? -4.217 81.805 -37.857 1.00 6.75 ? ? ? ? ? ? 181 THR B CB 1 +ATOM 2308 O OG1 . THR B 2 181 ? -4.375 83.227 -37.709 1.00 3.57 ? ? ? ? ? ? 181 THR B OG1 1 +ATOM 2309 C CG2 . THR B 2 181 ? -5.036 81.183 -36.781 1.00 9.08 ? ? ? ? ? ? 181 THR B CG2 1 +ATOM 2310 N N . GLY B 2 182 ? -2.142 82.311 -39.822 1.00 10.56 ? ? ? ? ? ? 182 GLY B N 1 +ATOM 2311 C CA . GLY B 2 182 ? -1.544 83.286 -40.758 1.00 10.08 ? ? ? ? ? ? 182 GLY B CA 1 +ATOM 2312 C C . GLY B 2 182 ? -1.610 82.947 -42.226 1.00 9.33 ? ? ? ? ? ? 182 GLY B C 1 +ATOM 2313 O O . GLY B 2 182 ? -1.493 81.779 -42.637 1.00 11.90 ? ? ? ? ? ? 182 GLY B O 1 +ATOM 2314 N N . TYR B 2 183 ? -1.868 83.965 -43.020 1.00 10.65 ? ? ? ? ? ? 183 TYR B N 1 +ATOM 2315 C CA . TYR B 2 183 ? -2.120 83.795 -44.454 1.00 9.89 ? ? ? ? ? ? 183 TYR B CA 1 +ATOM 2316 C C . TYR B 2 183 ? -1.543 84.942 -45.226 1.00 8.57 ? ? ? ? ? ? 183 TYR B C 1 +ATOM 2317 O O . TYR B 2 183 ? -1.530 86.077 -44.750 1.00 9.83 ? ? ? ? ? ? 183 TYR B O 1 +ATOM 2318 C CB . TYR B 2 183 ? -3.624 83.631 -44.720 1.00 9.39 ? ? ? ? ? ? 183 TYR B CB 1 +ATOM 2319 C CG . TYR B 2 183 ? -4.399 84.770 -44.286 1.00 8.52 ? ? ? ? ? ? 183 TYR B CG 1 +ATOM 2320 C CD1 . TYR B 2 183 ? -4.479 85.875 -45.086 1.00 11.80 ? ? ? ? ? ? 183 TYR B CD1 1 +ATOM 2321 C CD2 . TYR B 2 183 ? -5.080 84.771 -43.095 1.00 10.88 ? ? ? ? ? ? 183 TYR B CD2 1 +ATOM 2322 C CE1 . TYR B 2 183 ? -5.115 86.953 -44.720 1.00 6.52 ? ? ? ? ? ? 183 TYR B CE1 1 +ATOM 2323 C CE2 . TYR B 2 183 ? -5.779 85.899 -42.704 1.00 12.75 ? ? ? ? ? ? 183 TYR B CE2 1 +ATOM 2324 C CZ . TYR B 2 183 ? -5.731 87.021 -43.535 1.00 11.06 ? ? ? ? ? ? 183 TYR B CZ 1 +ATOM 2325 O OH . TYR B 2 183 ? -6.374 88.211 -43.253 1.00 7.67 ? ? ? ? ? ? 183 TYR B OH 1 +ATOM 2326 N N . ILE B 2 184 ? -1.031 84.654 -46.405 1.00 9.90 ? ? ? ? ? ? 184 ILE B N 1 +ATOM 2327 C CA . ILE B 2 184 ? -0.388 85.700 -47.205 1.00 10.65 ? ? ? ? ? ? 184 ILE B CA 1 +ATOM 2328 C C . ILE B 2 184 ? -1.317 86.012 -48.368 1.00 11.31 ? ? ? ? ? ? 184 ILE B C 1 +ATOM 2329 O O . ILE B 2 184 ? -1.555 85.121 -49.199 1.00 11.43 ? ? ? ? ? ? 184 ILE B O 1 +ATOM 2330 C CB . ILE B 2 184 ? 1.035 85.376 -47.623 1.00 9.55 ? ? ? ? ? ? 184 ILE B CB 1 +ATOM 2331 C CG1 . ILE B 2 184 ? 1.540 86.523 -48.481 1.00 11.59 ? ? ? ? ? ? 184 ILE B CG1 1 +ATOM 2332 C CG2 . ILE B 2 184 ? 1.133 84.079 -48.420 1.00 7.45 ? ? ? ? ? ? 184 ILE B CG2 1 +ATOM 2333 C CD1 . ILE B 2 184 ? 3.055 86.502 -48.734 1.00 2.00 ? ? ? ? ? ? 184 ILE B CD1 1 +ATOM 2334 N N . LYS B 2 185 ? -1.922 87.214 -48.352 1.00 11.47 ? ? ? ? ? ? 185 LYS B N 1 +ATOM 2335 C CA . LYS B 2 185 ? -2.835 87.668 -49.404 1.00 10.17 ? ? ? ? ? ? 185 LYS B CA 1 +ATOM 2336 C C . LYS B 2 185 ? -2.159 88.672 -50.310 1.00 10.31 ? ? ? ? ? ? 185 LYS B C 1 +ATOM 2337 O O . LYS B 2 185 ? -1.532 89.563 -49.758 1.00 9.95 ? ? ? ? ? ? 185 LYS B O 1 +ATOM 2338 C CB . LYS B 2 185 ? -4.051 88.357 -48.798 1.00 9.79 ? ? ? ? ? ? 185 LYS B CB 1 +ATOM 2339 C CG . LYS B 2 185 ? -4.768 89.267 -49.747 1.00 6.30 ? ? ? ? ? ? 185 LYS B CG 1 +ATOM 2340 C CD . LYS B 2 185 ? -5.563 90.327 -48.982 1.00 10.91 ? ? ? ? ? ? 185 LYS B CD 1 +ATOM 2341 C CE . LYS B 2 185 ? -6.862 89.796 -48.284 1.00 7.86 ? ? ? ? ? ? 185 LYS B CE 1 +ATOM 2342 N NZ . LYS B 2 185 ? -7.989 89.703 -49.318 1.00 5.30 ? ? ? ? ? ? 185 LYS B NZ 1 +ATOM 2343 N N . PHE B 2 186 ? -2.414 88.522 -51.635 1.00 9.12 ? ? ? ? ? ? 186 PHE B N 1 +ATOM 2344 C CA . PHE B 2 186 ? -1.964 89.335 -52.784 1.00 10.62 ? ? ? ? ? ? 186 PHE B CA 1 +ATOM 2345 C C . PHE B 2 186 ? -3.098 90.156 -53.455 1.00 12.24 ? ? ? ? ? ? 186 PHE B C 1 +ATOM 2346 O O . PHE B 2 186 ? -4.298 89.748 -53.549 1.00 10.76 ? ? ? ? ? ? 186 PHE B O 1 +ATOM 2347 C CB . PHE B 2 186 ? -1.213 88.516 -53.906 1.00 9.75 ? ? ? ? ? ? 186 PHE B CB 1 +ATOM 2348 C CG . PHE B 2 186 ? 0.022 87.762 -53.438 1.00 9.80 ? ? ? ? ? ? 186 PHE B CG 1 +ATOM 2349 C CD1 . PHE B 2 186 ? -0.134 86.622 -52.682 1.00 11.65 ? ? ? ? ? ? 186 PHE B CD1 1 +ATOM 2350 C CD2 . PHE B 2 186 ? 1.306 88.160 -53.817 1.00 3.11 ? ? ? ? ? ? 186 PHE B CD2 1 +ATOM 2351 C CE1 . PHE B 2 186 ? 0.994 85.877 -52.255 1.00 16.27 ? ? ? ? ? ? 186 PHE B CE1 1 +ATOM 2352 C CE2 . PHE B 2 186 ? 2.389 87.450 -53.410 1.00 15.26 ? ? ? ? ? ? 186 PHE B CE2 1 +ATOM 2353 C CZ . PHE B 2 186 ? 2.244 86.292 -52.600 1.00 6.63 ? ? ? ? ? ? 186 PHE B CZ 1 +ATOM 2354 N N . ILE B 2 187 ? -2.700 91.335 -53.942 1.00 11.90 ? ? ? ? ? ? 187 ILE B N 1 +ATOM 2355 C CA . ILE B 2 187 ? -3.582 92.250 -54.580 1.00 12.57 ? ? ? ? ? ? 187 ILE B CA 1 +ATOM 2356 C C . ILE B 2 187 ? -3.041 92.600 -55.941 1.00 14.79 ? ? ? ? ? ? 187 ILE B C 1 +ATOM 2357 O O . ILE B 2 187 ? -1.846 93.039 -56.077 1.00 16.42 ? ? ? ? ? ? 187 ILE B O 1 +ATOM 2358 C CB . ILE B 2 187 ? -3.715 93.431 -53.735 1.00 13.01 ? ? ? ? ? ? 187 ILE B CB 1 +ATOM 2359 C CG1 . ILE B 2 187 ? -4.226 93.007 -52.311 1.00 16.00 ? ? ? ? ? ? 187 ILE B CG1 1 +ATOM 2360 C CG2 . ILE B 2 187 ? -4.758 94.386 -54.373 1.00 15.42 ? ? ? ? ? ? 187 ILE B CG2 1 +ATOM 2361 C CD1 . ILE B 2 187 ? -4.528 94.141 -51.308 1.00 10.51 ? ? ? ? ? ? 187 ILE B CD1 1 +ATOM 2362 N N . GLU B 2 188 ? -3.836 92.355 -56.982 1.00 15.05 ? ? ? ? ? ? 188 GLU B N 1 +ATOM 2363 C CA . GLU B 2 188 ? -3.408 92.707 -58.334 1.00 14.95 ? ? ? ? ? ? 188 GLU B CA 1 +ATOM 2364 C C . GLU B 2 188 ? -4.027 94.071 -58.816 1.00 19.36 ? ? ? ? ? ? 188 GLU B C 1 +ATOM 2365 O O . GLU B 2 188 ? -5.206 94.374 -58.606 1.00 18.43 ? ? ? ? ? ? 188 GLU B O 1 +ATOM 2366 C CB . GLU B 2 188 ? -3.804 91.576 -59.273 1.00 17.01 ? ? ? ? ? ? 188 GLU B CB 1 +ATOM 2367 C CG . GLU B 2 188 ? -2.806 90.476 -59.373 1.00 12.13 ? ? ? ? ? ? 188 GLU B CG 1 +ATOM 2368 C CD . GLU B 2 188 ? -3.221 89.365 -60.378 1.00 13.05 ? ? ? ? ? ? 188 GLU B CD 1 +ATOM 2369 O OE1 . GLU B 2 188 ? -4.321 88.737 -60.229 1.00 10.21 ? ? ? ? ? ? 188 GLU B OE1 1 +ATOM 2370 O OE2 . GLU B 2 188 ? -2.443 89.176 -61.327 1.00 10.67 ? ? ? ? ? ? 188 GLU B OE2 1 +ATOM 2371 N N . ASN B 2 189 ? -3.182 94.892 -59.418 1.00 19.45 ? ? ? ? ? ? 189 ASN B N 1 +ATOM 2372 C CA . ASN B 2 189 ? -3.527 96.195 -59.949 1.00 20.35 ? ? ? ? ? ? 189 ASN B CA 1 +ATOM 2373 C C . ASN B 2 189 ? -4.976 96.278 -60.436 1.00 20.82 ? ? ? ? ? ? 189 ASN B C 1 +ATOM 2374 O O . ASN B 2 189 ? -5.691 97.232 -60.105 1.00 20.40 ? ? ? ? ? ? 189 ASN B O 1 +ATOM 2375 C CB . ASN B 2 189 ? -2.462 96.539 -61.019 1.00 20.40 ? ? ? ? ? ? 189 ASN B CB 1 +ATOM 2376 C CG . ASN B 2 189 ? -2.371 97.982 -61.313 1.00 22.90 ? ? ? ? ? ? 189 ASN B CG 1 +ATOM 2377 O OD1 . ASN B 2 189 ? -1.446 98.399 -62.053 1.00 19.48 ? ? ? ? ? ? 189 ASN B OD1 1 +ATOM 2378 N ND2 . ASN B 2 189 ? -3.348 98.783 -60.807 1.00 20.53 ? ? ? ? ? ? 189 ASN B ND2 1 +ATOM 2379 N N . ASN B 2 190 ? -5.448 95.201 -61.065 1.00 22.20 ? ? ? ? ? ? 190 ASN B N 1 +ATOM 2380 C CA . ASN B 2 190 ? -6.825 95.098 -61.558 1.00 24.24 ? ? ? ? ? ? 190 ASN B CA 1 +ATOM 2381 C C . ASN B 2 190 ? -7.914 95.023 -60.459 1.00 24.69 ? ? ? ? ? ? 190 ASN B C 1 +ATOM 2382 O O . ASN B 2 190 ? -9.077 95.542 -60.629 1.00 25.12 ? ? ? ? ? ? 190 ASN B O 1 +ATOM 2383 C CB . ASN B 2 190 ? -6.974 93.922 -62.575 1.00 22.98 ? ? ? ? ? ? 190 ASN B CB 1 +ATOM 2384 C CG . ASN B 2 190 ? -6.899 92.603 -61.943 1.00 24.78 ? ? ? ? ? ? 190 ASN B CG 1 +ATOM 2385 O OD1 . ASN B 2 190 ? -7.526 92.379 -60.912 1.00 22.45 ? ? ? ? ? ? 190 ASN B OD1 1 +ATOM 2386 N ND2 . ASN B 2 190 ? -6.111 91.662 -62.565 1.00 29.35 ? ? ? ? ? ? 190 ASN B ND2 1 +ATOM 2387 N N . GLY B 2 191 ? -7.535 94.384 -59.353 1.00 23.82 ? ? ? ? ? ? 191 GLY B N 1 +ATOM 2388 C CA . GLY B 2 191 ? -8.432 94.063 -58.212 1.00 23.15 ? ? ? ? ? ? 191 GLY B CA 1 +ATOM 2389 C C . GLY B 2 191 ? -8.493 92.564 -57.899 1.00 22.31 ? ? ? ? ? ? 191 GLY B C 1 +ATOM 2390 O O . GLY B 2 191 ? -9.385 92.085 -57.250 1.00 22.97 ? ? ? ? ? ? 191 GLY B O 1 +ATOM 2391 N N . ASN B 2 192 ? -7.533 91.811 -58.346 1.00 21.65 ? ? ? ? ? ? 192 ASN B N 1 +ATOM 2392 C CA . ASN B 2 192 ? -7.634 90.412 -58.000 1.00 22.72 ? ? ? ? ? ? 192 ASN B CA 1 +ATOM 2393 C C . ASN B 2 192 ? -6.888 90.259 -56.722 1.00 21.77 ? ? ? ? ? ? 192 ASN B C 1 +ATOM 2394 O O . ASN B 2 192 ? -5.828 90.871 -56.502 1.00 22.82 ? ? ? ? ? ? 192 ASN B O 1 +ATOM 2395 C CB . ASN B 2 192 ? -7.213 89.485 -59.140 1.00 22.16 ? ? ? ? ? ? 192 ASN B CB 1 +ATOM 2396 C CG . ASN B 2 192 ? -7.340 88.019 -58.780 1.00 23.83 ? ? ? ? ? ? 192 ASN B CG 1 +ATOM 2397 O OD1 . ASN B 2 192 ? -8.445 87.499 -58.582 1.00 28.16 ? ? ? ? ? ? 192 ASN B OD1 1 +ATOM 2398 N ND2 . ASN B 2 192 ? -6.202 87.341 -58.688 1.00 15.99 ? ? ? ? ? ? 192 ASN B ND2 1 +ATOM 2399 N N . THR B 2 193 ? -7.516 89.556 -55.813 1.00 22.25 ? ? ? ? ? ? 193 THR B N 1 +ATOM 2400 C CA . THR B 2 193 ? -6.939 89.344 -54.528 1.00 23.00 ? ? ? ? ? ? 193 THR B CA 1 +ATOM 2401 C C . THR B 2 193 ? -7.088 87.890 -54.172 1.00 22.98 ? ? ? ? ? ? 193 THR B C 1 +ATOM 2402 O O . THR B 2 193 ? -8.237 87.347 -54.187 1.00 23.92 ? ? ? ? ? ? 193 THR B O 1 +ATOM 2403 C CB . THR B 2 193 ? -7.653 90.154 -53.441 1.00 24.01 ? ? ? ? ? ? 193 THR B CB 1 +ATOM 2404 O OG1 . THR B 2 193 ? -9.071 89.922 -53.495 1.00 27.20 ? ? ? ? ? ? 193 THR B OG1 1 +ATOM 2405 C CG2 . THR B 2 193 ? -7.330 91.673 -53.524 1.00 25.14 ? ? ? ? ? ? 193 THR B CG2 1 +ATOM 2406 N N . PHE B 2 194 ? -5.977 87.264 -53.775 1.00 20.38 ? ? ? ? ? ? 194 PHE B N 1 +ATOM 2407 C CA . PHE B 2 194 ? -6.001 85.844 -53.397 1.00 19.18 ? ? ? ? ? ? 194 PHE B CA 1 +ATOM 2408 C C . PHE B 2 194 ? -5.067 85.592 -52.208 1.00 18.89 ? ? ? ? ? ? 194 PHE B C 1 +ATOM 2409 O O . PHE B 2 194 ? -4.134 86.334 -51.997 1.00 21.99 ? ? ? ? ? ? 194 PHE B O 1 +ATOM 2410 C CB . PHE B 2 194 ? -5.628 84.944 -54.586 1.00 17.29 ? ? ? ? ? ? 194 PHE B CB 1 +ATOM 2411 C CG . PHE B 2 194 ? -4.247 85.218 -55.194 1.00 18.77 ? ? ? ? ? ? 194 PHE B CG 1 +ATOM 2412 C CD1 . PHE B 2 194 ? -3.169 84.380 -54.924 1.00 12.76 ? ? ? ? ? ? 194 PHE B CD1 1 +ATOM 2413 C CD2 . PHE B 2 194 ? -4.047 86.286 -56.084 1.00 13.96 ? ? ? ? ? ? 194 PHE B CD2 1 +ATOM 2414 C CE1 . PHE B 2 194 ? -1.951 84.623 -55.515 1.00 11.06 ? ? ? ? ? ? 194 PHE B CE1 1 +ATOM 2415 C CE2 . PHE B 2 194 ? -2.787 86.529 -56.635 1.00 12.71 ? ? ? ? ? ? 194 PHE B CE2 1 +ATOM 2416 C CZ . PHE B 2 194 ? -1.763 85.671 -56.366 1.00 8.39 ? ? ? ? ? ? 194 PHE B CZ 1 +ATOM 2417 N N . TRP B 2 195 ? -5.338 84.619 -51.381 1.00 17.64 ? ? ? ? ? ? 195 TRP B N 1 +ATOM 2418 C CA . TRP B 2 195 ? -4.539 84.404 -50.150 1.00 16.18 ? ? ? ? ? ? 195 TRP B CA 1 +ATOM 2419 C C . TRP B 2 195 ? -4.153 82.918 -50.037 1.00 15.37 ? ? ? ? ? ? 195 TRP B C 1 +ATOM 2420 O O . TRP B 2 195 ? -4.823 82.064 -50.592 1.00 17.63 ? ? ? ? ? ? 195 TRP B O 1 +ATOM 2421 C CB . TRP B 2 195 ? -5.301 84.892 -48.904 1.00 15.52 ? ? ? ? ? ? 195 TRP B CB 1 +ATOM 2422 C CG . TRP B 2 195 ? -6.663 84.153 -48.565 1.00 13.57 ? ? ? ? ? ? 195 TRP B CG 1 +ATOM 2423 C CD1 . TRP B 2 195 ? -7.938 84.485 -48.996 1.00 16.11 ? ? ? ? ? ? 195 TRP B CD1 1 +ATOM 2424 C CD2 . TRP B 2 195 ? -6.810 83.005 -47.748 1.00 13.94 ? ? ? ? ? ? 195 TRP B CD2 1 +ATOM 2425 N NE1 . TRP B 2 195 ? -8.883 83.587 -48.487 1.00 12.09 ? ? ? ? ? ? 195 TRP B NE1 1 +ATOM 2426 C CE2 . TRP B 2 195 ? -8.210 82.663 -47.730 1.00 11.99 ? ? ? ? ? ? 195 TRP B CE2 1 +ATOM 2427 C CE3 . TRP B 2 195 ? -5.912 82.179 -47.097 1.00 11.60 ? ? ? ? ? ? 195 TRP B CE3 1 +ATOM 2428 C CZ2 . TRP B 2 195 ? -8.672 81.627 -47.067 1.00 11.51 ? ? ? ? ? ? 195 TRP B CZ2 1 +ATOM 2429 C CZ3 . TRP B 2 195 ? -6.395 81.122 -46.421 1.00 17.58 ? ? ? ? ? ? 195 TRP B CZ3 1 +ATOM 2430 C CH2 . TRP B 2 195 ? -7.790 80.877 -46.369 1.00 14.64 ? ? ? ? ? ? 195 TRP B CH2 1 +ATOM 2431 N N . TYR B 2 196 ? -3.187 82.614 -49.215 1.00 14.57 ? ? ? ? ? ? 196 TYR B N 1 +ATOM 2432 C CA . TYR B 2 196 ? -2.660 81.260 -49.076 1.00 12.19 ? ? ? ? ? ? 196 TYR B CA 1 +ATOM 2433 C C . TYR B 2 196 ? -2.391 81.016 -47.588 1.00 13.35 ? ? ? ? ? ? 196 TYR B C 1 +ATOM 2434 O O . TYR B 2 196 ? -1.703 81.832 -46.938 1.00 13.23 ? ? ? ? ? ? 196 TYR B O 1 +ATOM 2435 C CB . TYR B 2 196 ? -1.325 81.064 -49.838 1.00 12.78 ? ? ? ? ? ? 196 TYR B CB 1 +ATOM 2436 C CG . TYR B 2 196 ? -1.362 81.122 -51.385 1.00 11.28 ? ? ? ? ? ? 196 TYR B CG 1 +ATOM 2437 C CD1 . TYR B 2 196 ? -0.232 81.508 -52.105 1.00 7.94 ? ? ? ? ? ? 196 TYR B CD1 1 +ATOM 2438 C CD2 . TYR B 2 196 ? -2.517 80.777 -52.105 1.00 10.80 ? ? ? ? ? ? 196 TYR B CD2 1 +ATOM 2439 C CE1 . TYR B 2 196 ? -0.243 81.564 -53.451 1.00 9.77 ? ? ? ? ? ? 196 TYR B CE1 1 +ATOM 2440 C CE2 . TYR B 2 196 ? -2.571 80.869 -53.487 1.00 8.96 ? ? ? ? ? ? 196 TYR B CE2 1 +ATOM 2441 C CZ . TYR B 2 196 ? -1.388 81.261 -54.156 1.00 14.65 ? ? ? ? ? ? 196 TYR B CZ 1 +ATOM 2442 O OH . TYR B 2 196 ? -1.393 81.334 -55.542 1.00 12.98 ? ? ? ? ? ? 196 TYR B OH 1 +ATOM 2443 N N . ASP B 2 197 ? -2.894 79.903 -47.033 1.00 11.14 ? ? ? ? ? ? 197 ASP B N 1 +ATOM 2444 C CA . ASP B 2 197 ? -2.708 79.655 -45.619 1.00 11.60 ? ? ? ? ? ? 197 ASP B CA 1 +ATOM 2445 C C . ASP B 2 197 ? -1.246 79.357 -45.326 1.00 11.07 ? ? ? ? ? ? 197 ASP B C 1 +ATOM 2446 O O . ASP B 2 197 ? -0.588 78.761 -46.133 1.00 12.24 ? ? ? ? ? ? 197 ASP B O 1 +ATOM 2447 C CB . ASP B 2 197 ? -3.616 78.517 -45.132 1.00 10.08 ? ? ? ? ? ? 197 ASP B CB 1 +ATOM 2448 C CG . ASP B 2 197 ? -3.393 78.176 -43.664 1.00 14.64 ? ? ? ? ? ? 197 ASP B CG 1 +ATOM 2449 O OD1 . ASP B 2 197 ? -2.209 78.129 -43.204 1.00 19.92 ? ? ? ? ? ? 197 ASP B OD1 1 +ATOM 2450 O OD2 . ASP B 2 197 ? -4.376 77.867 -42.955 1.00 18.48 ? ? ? ? ? ? 197 ASP B OD2 1 +ATOM 2451 N N . MET B 2 198 ? -0.742 79.757 -44.170 1.00 12.07 ? ? ? ? ? ? 198 MET B N 1 +ATOM 2452 C CA . MET B 2 198 ? 0.727 79.527 -43.850 1.00 11.16 ? ? ? ? ? ? 198 MET B CA 1 +ATOM 2453 C C . MET B 2 198 ? 0.926 78.434 -42.884 1.00 11.82 ? ? ? ? ? ? 198 MET B C 1 +ATOM 2454 O O . MET B 2 198 ? 2.065 77.960 -42.729 1.00 9.95 ? ? ? ? ? ? 198 MET B O 1 +ATOM 2455 C CB . MET B 2 198 ? 1.388 80.779 -43.383 1.00 7.16 ? ? ? ? ? ? 198 MET B CB 1 +ATOM 2456 C CG . MET B 2 198 ? 0.996 81.883 -44.351 1.00 8.30 ? ? ? ? ? ? 198 MET B CG 1 +ATOM 2457 S SD . MET B 2 198 ? 1.492 83.513 -43.744 1.00 9.06 ? ? ? ? ? ? 198 MET B SD 1 +ATOM 2458 C CE . MET B 2 198 ? 3.287 83.563 -43.783 1.00 2.00 ? ? ? ? ? ? 198 MET B CE 1 +ATOM 2459 N N . MET B 2 199 ? -0.184 78.031 -42.249 1.00 12.91 ? ? ? ? ? ? 199 MET B N 1 +ATOM 2460 C CA . MET B 2 199 ? -0.064 77.067 -41.224 1.00 15.02 ? ? ? ? ? ? 199 MET B CA 1 +ATOM 2461 C C . MET B 2 199 ? -0.478 75.681 -41.652 1.00 16.65 ? ? ? ? ? ? 199 MET B C 1 +ATOM 2462 O O . MET B 2 199 ? -1.454 75.492 -42.412 1.00 19.44 ? ? ? ? ? ? 199 MET B O 1 +ATOM 2463 C CB . MET B 2 199 ? -0.720 77.528 -39.935 1.00 13.49 ? ? ? ? ? ? 199 MET B CB 1 +ATOM 2464 C CG . MET B 2 199 ? -0.201 78.796 -39.427 1.00 11.97 ? ? ? ? ? ? 199 MET B CG 1 +ATOM 2465 S SD . MET B 2 199 ? 1.350 78.591 -38.589 1.00 13.57 ? ? ? ? ? ? 199 MET B SD 1 +ATOM 2466 C CE . MET B 2 199 ? 1.680 80.312 -38.301 1.00 8.73 ? ? ? ? ? ? 199 MET B CE 1 +ATOM 2467 N N . PRO B 2 200 ? 0.288 74.679 -41.195 1.00 17.16 ? ? ? ? ? ? 200 PRO B N 1 +ATOM 2468 C CA . PRO B 2 200 ? 0.032 73.273 -41.338 1.00 16.01 ? ? ? ? ? ? 200 PRO B CA 1 +ATOM 2469 C C . PRO B 2 200 ? -1.377 72.760 -41.071 1.00 17.27 ? ? ? ? ? ? 200 PRO B C 1 +ATOM 2470 O O . PRO B 2 200 ? -2.319 73.473 -40.633 1.00 17.12 ? ? ? ? ? ? 200 PRO B O 1 +ATOM 2471 C CB . PRO B 2 200 ? 1.001 72.626 -40.355 1.00 16.46 ? ? ? ? ? ? 200 PRO B CB 1 +ATOM 2472 C CG . PRO B 2 200 ? 2.214 73.558 -40.387 1.00 14.67 ? ? ? ? ? ? 200 PRO B CG 1 +ATOM 2473 C CD . PRO B 2 200 ? 1.551 74.971 -40.464 1.00 17.02 ? ? ? ? ? ? 200 PRO B CD 1 +ATOM 2474 N N . ALA B 2 201 ? -1.540 71.493 -41.378 1.00 15.58 ? ? ? ? ? ? 201 ALA B N 1 +ATOM 2475 C CA . ALA B 2 201 ? -2.863 70.939 -41.396 1.00 17.17 ? ? ? ? ? ? 201 ALA B CA 1 +ATOM 2476 C C . ALA B 2 201 ? -3.114 70.473 -39.966 1.00 18.46 ? ? ? ? ? ? 201 ALA B C 1 +ATOM 2477 O O . ALA B 2 201 ? -2.181 69.919 -39.361 1.00 20.88 ? ? ? ? ? ? 201 ALA B O 1 +ATOM 2478 C CB . ALA B 2 201 ? -2.815 69.737 -42.273 1.00 17.09 ? ? ? ? ? ? 201 ALA B CB 1 +ATOM 2479 N N . PRO B 2 202 ? -4.355 70.567 -39.454 1.00 16.86 ? ? ? ? ? ? 202 PRO B N 1 +ATOM 2480 C CA . PRO B 2 202 ? -4.566 70.282 -38.124 1.00 16.02 ? ? ? ? ? ? 202 PRO B CA 1 +ATOM 2481 C C . PRO B 2 202 ? -4.383 68.790 -37.988 1.00 16.82 ? ? ? ? ? ? 202 PRO B C 1 +ATOM 2482 O O . PRO B 2 202 ? -5.291 68.064 -38.297 1.00 17.69 ? ? ? ? ? ? 202 PRO B O 1 +ATOM 2483 C CB . PRO B 2 202 ? -6.027 70.705 -37.918 1.00 12.96 ? ? ? ? ? ? 202 PRO B CB 1 +ATOM 2484 C CG . PRO B 2 202 ? -6.672 70.356 -39.075 1.00 13.52 ? ? ? ? ? ? 202 PRO B CG 1 +ATOM 2485 C CD . PRO B 2 202 ? -5.649 70.868 -40.091 1.00 20.01 ? ? ? ? ? ? 202 PRO B CD 1 +ATOM 2486 N N . GLY B 2 203 ? -3.168 68.355 -37.621 1.00 18.95 ? ? ? ? ? ? 203 GLY B N 1 +ATOM 2487 C CA . GLY B 2 203 ? -2.881 66.987 -37.126 1.00 19.31 ? ? ? ? ? ? 203 GLY B CA 1 +ATOM 2488 C C . GLY B 2 203 ? -1.470 66.626 -36.655 1.00 20.74 ? ? ? ? ? ? 203 GLY B C 1 +ATOM 2489 O O . GLY B 2 203 ? -0.637 67.490 -36.252 1.00 21.35 ? ? ? ? ? ? 203 GLY B O 1 +ATOM 2490 N N . ASP B 2 204 ? -1.169 65.332 -36.660 1.00 21.37 ? ? ? ? ? ? 204 ASP B N 1 +ATOM 2491 C CA . ASP B 2 204 ? 0.117 64.865 -36.115 1.00 22.31 ? ? ? ? ? ? 204 ASP B CA 1 +ATOM 2492 C C . ASP B 2 204 ? 1.356 65.057 -36.952 1.00 21.10 ? ? ? ? ? ? 204 ASP B C 1 +ATOM 2493 O O . ASP B 2 204 ? 2.421 65.302 -36.395 1.00 20.39 ? ? ? ? ? ? 204 ASP B O 1 +ATOM 2494 C CB . ASP B 2 204 ? 0.038 63.364 -35.820 1.00 23.43 ? ? ? ? ? ? 204 ASP B CB 1 +ATOM 2495 C CG . ASP B 2 204 ? 1.406 62.788 -35.466 1.00 29.29 ? ? ? ? ? ? 204 ASP B CG 1 +ATOM 2496 O OD1 . ASP B 2 204 ? 2.103 63.400 -34.634 1.00 25.43 ? ? ? ? ? ? 204 ASP B OD1 1 +ATOM 2497 O OD2 . ASP B 2 204 ? 1.788 61.713 -36.016 1.00 35.50 ? ? ? ? ? ? 204 ASP B OD2 1 +ATOM 2498 N N . LYS B 2 205 ? 1.253 64.780 -38.266 1.00 21.26 ? ? ? ? ? ? 205 LYS B N 1 +ATOM 2499 C CA . LYS B 2 205 ? 2.385 64.893 -39.228 1.00 19.07 ? ? ? ? ? ? 205 LYS B CA 1 +ATOM 2500 C C . LYS B 2 205 ? 2.184 65.936 -40.311 1.00 16.65 ? ? ? ? ? ? 205 LYS B C 1 +ATOM 2501 O O . LYS B 2 205 ? 1.121 66.441 -40.483 1.00 14.45 ? ? ? ? ? ? 205 LYS B O 1 +ATOM 2502 C CB . LYS B 2 205 ? 2.831 63.549 -39.839 1.00 20.05 ? ? ? ? ? ? 205 LYS B CB 1 +ATOM 2503 C CG . LYS B 2 205 ? 1.670 62.561 -40.116 1.00 24.18 ? ? ? ? ? ? 205 LYS B CG 1 +ATOM 2504 C CD . LYS B 2 205 ? 1.331 61.766 -38.850 1.00 21.21 ? ? ? ? ? ? 205 LYS B CD 1 +ATOM 2505 C CE . LYS B 2 205 ? 0.100 60.838 -39.050 1.00 23.66 ? ? ? ? ? ? 205 LYS B CE 1 +ATOM 2506 N NZ . LYS B 2 205 ? 0.010 59.948 -37.824 1.00 18.16 ? ? ? ? ? ? 205 LYS B NZ 1 +ATOM 2507 N N . PHE B 2 206 ? 3.242 66.235 -41.061 1.00 14.82 ? ? ? ? ? ? 206 PHE B N 1 +ATOM 2508 C CA . PHE B 2 206 ? 3.137 67.215 -42.131 1.00 13.57 ? ? ? ? ? ? 206 PHE B CA 1 +ATOM 2509 C C . PHE B 2 206 ? 3.690 66.705 -43.463 1.00 13.13 ? ? ? ? ? ? 206 PHE B C 1 +ATOM 2510 O O . PHE B 2 206 ? 4.897 66.556 -43.586 1.00 14.61 ? ? ? ? ? ? 206 PHE B O 1 +ATOM 2511 C CB . PHE B 2 206 ? 3.972 68.471 -41.702 1.00 11.00 ? ? ? ? ? ? 206 PHE B CB 1 +ATOM 2512 C CG . PHE B 2 206 ? 4.048 69.531 -42.709 1.00 10.52 ? ? ? ? ? ? 206 PHE B CG 1 +ATOM 2513 C CD1 . PHE B 2 206 ? 2.886 70.012 -43.328 1.00 5.52 ? ? ? ? ? ? 206 PHE B CD1 1 +ATOM 2514 C CD2 . PHE B 2 206 ? 5.278 70.093 -43.038 1.00 8.57 ? ? ? ? ? ? 206 PHE B CD2 1 +ATOM 2515 C CE1 . PHE B 2 206 ? 2.972 71.070 -44.134 1.00 9.40 ? ? ? ? ? ? 206 PHE B CE1 1 +ATOM 2516 C CE2 . PHE B 2 206 ? 5.354 71.122 -43.857 1.00 5.77 ? ? ? ? ? ? 206 PHE B CE2 1 +ATOM 2517 C CZ . PHE B 2 206 ? 4.172 71.631 -44.437 1.00 4.76 ? ? ? ? ? ? 206 PHE B CZ 1 +ATOM 2518 N N . ASP B 2 207 ? 2.852 66.444 -44.474 1.00 14.31 ? ? ? ? ? ? 207 ASP B N 1 +ATOM 2519 C CA . ASP B 2 207 ? 3.382 66.066 -45.781 1.00 12.10 ? ? ? ? ? ? 207 ASP B CA 1 +ATOM 2520 C C . ASP B 2 207 ? 3.919 67.366 -46.431 1.00 13.28 ? ? ? ? ? ? 207 ASP B C 1 +ATOM 2521 O O . ASP B 2 207 ? 3.152 68.192 -46.951 1.00 11.62 ? ? ? ? ? ? 207 ASP B O 1 +ATOM 2522 C CB . ASP B 2 207 ? 2.239 65.477 -46.568 1.00 11.84 ? ? ? ? ? ? 207 ASP B CB 1 +ATOM 2523 C CG . ASP B 2 207 ? 2.604 65.072 -47.969 1.00 14.12 ? ? ? ? ? ? 207 ASP B CG 1 +ATOM 2524 O OD1 . ASP B 2 207 ? 3.819 65.021 -48.280 1.00 20.54 ? ? ? ? ? ? 207 ASP B OD1 1 +ATOM 2525 O OD2 . ASP B 2 207 ? 1.653 64.838 -48.794 1.00 16.80 ? ? ? ? ? ? 207 ASP B OD2 1 +ATOM 2526 N N . GLN B 2 208 ? 5.249 67.519 -46.462 1.00 12.94 ? ? ? ? ? ? 208 GLN B N 1 +ATOM 2527 C CA . GLN B 2 208 ? 5.846 68.678 -47.079 1.00 12.07 ? ? ? ? ? ? 208 GLN B CA 1 +ATOM 2528 C C . GLN B 2 208 ? 5.292 68.909 -48.441 1.00 14.28 ? ? ? ? ? ? 208 GLN B C 1 +ATOM 2529 O O . GLN B 2 208 ? 4.488 69.855 -48.699 1.00 16.38 ? ? ? ? ? ? 208 GLN B O 1 +ATOM 2530 C CB . GLN B 2 208 ? 7.343 68.518 -47.118 1.00 13.83 ? ? ? ? ? ? 208 GLN B CB 1 +ATOM 2531 C CG . GLN B 2 208 ? 8.076 69.250 -45.963 1.00 8.93 ? ? ? ? ? ? 208 GLN B CG 1 +ATOM 2532 C CD . GLN B 2 208 ? 9.522 68.700 -45.880 1.00 7.81 ? ? ? ? ? ? 208 GLN B CD 1 +ATOM 2533 O OE1 . GLN B 2 208 ? 10.449 69.331 -45.329 1.00 2.00 ? ? ? ? ? ? 208 GLN B OE1 1 +ATOM 2534 N NE2 . GLN B 2 208 ? 9.706 67.572 -46.534 1.00 7.76 ? ? ? ? ? ? 208 GLN B NE2 1 +ATOM 2535 N N . SER B 2 209 ? 5.549 67.949 -49.281 1.00 13.28 ? ? ? ? ? ? 209 SER B N 1 +ATOM 2536 C CA . SER B 2 209 ? 4.976 67.974 -50.609 1.00 14.95 ? ? ? ? ? ? 209 SER B CA 1 +ATOM 2537 C C . SER B 2 209 ? 3.596 68.558 -50.733 1.00 15.05 ? ? ? ? ? ? 209 SER B C 1 +ATOM 2538 O O . SER B 2 209 ? 3.413 69.708 -51.100 1.00 15.66 ? ? ? ? ? ? 209 SER B O 1 +ATOM 2539 C CB . SER B 2 209 ? 4.884 66.623 -51.212 1.00 14.51 ? ? ? ? ? ? 209 SER B CB 1 +ATOM 2540 O OG . SER B 2 209 ? 4.184 66.790 -52.450 1.00 20.02 ? ? ? ? ? ? 209 SER B OG 1 +ATOM 2541 N N . LYS B 2 210 ? 2.629 67.688 -50.540 1.00 13.77 ? ? ? ? ? ? 210 LYS B N 1 +ATOM 2542 C CA . LYS B 2 210 ? 1.213 68.094 -50.713 1.00 12.46 ? ? ? ? ? ? 210 LYS B CA 1 +ATOM 2543 C C . LYS B 2 210 ? 0.881 69.486 -50.315 1.00 8.67 ? ? ? ? ? ? 210 LYS B C 1 +ATOM 2544 O O . LYS B 2 210 ? -0.174 69.981 -50.687 1.00 8.86 ? ? ? ? ? ? 210 LYS B O 1 +ATOM 2545 C CB . LYS B 2 210 ? 0.316 67.149 -49.895 1.00 10.27 ? ? ? ? ? ? 210 LYS B CB 1 +ATOM 2546 C CG . LYS B 2 210 ? -1.092 67.083 -50.390 1.00 10.90 ? ? ? ? ? ? 210 LYS B CG 1 +ATOM 2547 C CD . LYS B 2 210 ? -2.095 66.676 -49.232 1.00 11.44 ? ? ? ? ? ? 210 LYS B CD 1 +ATOM 2548 C CE . LYS B 2 210 ? -3.580 66.439 -49.764 1.00 14.70 ? ? ? ? ? ? 210 LYS B CE 1 +ATOM 2549 N NZ . LYS B 2 210 ? -4.473 66.155 -48.636 1.00 13.56 ? ? ? ? ? ? 210 LYS B NZ 1 +ATOM 2550 N N . TYR B 2 211 ? 1.706 70.096 -49.468 1.00 10.54 ? ? ? ? ? ? 211 TYR B N 1 +ATOM 2551 C CA . TYR B 2 211 ? 1.443 71.515 -49.057 1.00 7.88 ? ? ? ? ? ? 211 TYR B CA 1 +ATOM 2552 C C . TYR B 2 211 ? 1.711 72.318 -50.290 1.00 8.59 ? ? ? ? ? ? 211 TYR B C 1 +ATOM 2553 O O . TYR B 2 211 ? 0.925 73.263 -50.746 1.00 11.87 ? ? ? ? ? ? 211 TYR B O 1 +ATOM 2554 C CB . TYR B 2 211 ? 2.347 71.974 -47.907 1.00 7.91 ? ? ? ? ? ? 211 TYR B CB 1 +ATOM 2555 C CG . TYR B 2 211 ? 2.248 73.541 -47.516 1.00 9.48 ? ? ? ? ? ? 211 TYR B CG 1 +ATOM 2556 C CD1 . TYR B 2 211 ? 1.033 74.114 -47.060 1.00 2.42 ? ? ? ? ? ? 211 TYR B CD1 1 +ATOM 2557 C CD2 . TYR B 2 211 ? 3.315 74.389 -47.688 1.00 5.30 ? ? ? ? ? ? 211 TYR B CD2 1 +ATOM 2558 C CE1 . TYR B 2 211 ? 0.899 75.421 -46.669 1.00 2.05 ? ? ? ? ? ? 211 TYR B CE1 1 +ATOM 2559 C CE2 . TYR B 2 211 ? 3.187 75.795 -47.393 1.00 7.64 ? ? ? ? ? ? 211 TYR B CE2 1 +ATOM 2560 C CZ . TYR B 2 211 ? 1.964 76.276 -46.875 1.00 8.61 ? ? ? ? ? ? 211 TYR B CZ 1 +ATOM 2561 O OH . TYR B 2 211 ? 1.790 77.577 -46.600 1.00 7.48 ? ? ? ? ? ? 211 TYR B OH 1 +ATOM 2562 N N . LEU B 2 212 ? 2.870 72.048 -50.850 1.00 7.58 ? ? ? ? ? ? 212 LEU B N 1 +ATOM 2563 C CA . LEU B 2 212 ? 3.405 72.839 -51.971 1.00 5.40 ? ? ? ? ? ? 212 LEU B CA 1 +ATOM 2564 C C . LEU B 2 212 ? 2.632 72.655 -53.177 1.00 8.42 ? ? ? ? ? ? 212 LEU B C 1 +ATOM 2565 O O . LEU B 2 212 ? 2.670 73.494 -54.063 1.00 12.22 ? ? ? ? ? ? 212 LEU B O 1 +ATOM 2566 C CB . LEU B 2 212 ? 4.817 72.454 -52.247 1.00 4.90 ? ? ? ? ? ? 212 LEU B CB 1 +ATOM 2567 C CG . LEU B 2 212 ? 5.906 72.763 -51.202 1.00 2.14 ? ? ? ? ? ? 212 LEU B CG 1 +ATOM 2568 C CD1 . LEU B 2 212 ? 7.193 72.208 -51.542 1.00 10.84 ? ? ? ? ? ? 212 LEU B CD1 1 +ATOM 2569 C CD2 . LEU B 2 212 ? 6.169 74.388 -51.135 1.00 5.79 ? ? ? ? ? ? 212 LEU B CD2 1 +ATOM 2570 N N . MET B 2 213 ? 1.842 71.572 -53.271 1.00 9.17 ? ? ? ? ? ? 213 MET B N 1 +ATOM 2571 C CA . MET B 2 213 ? 1.198 71.298 -54.517 1.00 5.98 ? ? ? ? ? ? 213 MET B CA 1 +ATOM 2572 C C . MET B 2 213 ? 0.358 72.535 -54.882 1.00 6.67 ? ? ? ? ? ? 213 MET B C 1 +ATOM 2573 O O . MET B 2 213 ? -0.136 72.676 -55.997 1.00 8.57 ? ? ? ? ? ? 213 MET B O 1 +ATOM 2574 C CB . MET B 2 213 ? 0.327 70.158 -54.313 1.00 2.70 ? ? ? ? ? ? 213 MET B CB 1 +ATOM 2575 C CG . MET B 2 213 ? -0.485 69.890 -55.450 1.00 5.38 ? ? ? ? ? ? 213 MET B CG 1 +ATOM 2576 S SD . MET B 2 213 ? -1.040 68.218 -55.292 1.00 10.00 ? ? ? ? ? ? 213 MET B SD 1 +ATOM 2577 C CE . MET B 2 213 ? 0.675 67.411 -55.231 1.00 7.05 ? ? ? ? ? ? 213 MET B CE 1 +ATOM 2578 N N . MET B 2 214 ? 0.114 73.410 -53.931 1.00 6.76 ? ? ? ? ? ? 214 MET B N 1 +ATOM 2579 C CA . MET B 2 214 ? -0.600 74.596 -54.245 1.00 5.62 ? ? ? ? ? ? 214 MET B CA 1 +ATOM 2580 C C . MET B 2 214 ? 0.100 75.546 -55.204 1.00 8.62 ? ? ? ? ? ? 214 MET B C 1 +ATOM 2581 O O . MET B 2 214 ? -0.545 76.605 -55.666 1.00 7.46 ? ? ? ? ? ? 214 MET B O 1 +ATOM 2582 C CB . MET B 2 214 ? -0.940 75.403 -53.004 1.00 7.43 ? ? ? ? ? ? 214 MET B CB 1 +ATOM 2583 C CG . MET B 2 214 ? 0.189 75.926 -52.127 1.00 5.09 ? ? ? ? ? ? 214 MET B CG 1 +ATOM 2584 S SD . MET B 2 214 ? -0.177 76.922 -50.685 1.00 3.90 ? ? ? ? ? ? 214 MET B SD 1 +ATOM 2585 C CE . MET B 2 214 ? 0.893 78.406 -51.057 1.00 7.67 ? ? ? ? ? ? 214 MET B CE 1 +ATOM 2586 N N . TYR B 2 215 ? 1.355 75.241 -55.536 1.00 6.55 ? ? ? ? ? ? 215 TYR B N 1 +ATOM 2587 C CA . TYR B 2 215 ? 2.067 76.214 -56.352 1.00 8.24 ? ? ? ? ? ? 215 TYR B CA 1 +ATOM 2588 C C . TYR B 2 215 ? 2.055 75.738 -57.767 1.00 10.44 ? ? ? ? ? ? 215 TYR B C 1 +ATOM 2589 O O . TYR B 2 215 ? 2.719 76.301 -58.669 1.00 9.45 ? ? ? ? ? ? 215 TYR B O 1 +ATOM 2590 C CB . TYR B 2 215 ? 3.489 76.556 -55.873 1.00 9.46 ? ? ? ? ? ? 215 TYR B CB 1 +ATOM 2591 C CG . TYR B 2 215 ? 3.640 77.347 -54.574 1.00 9.98 ? ? ? ? ? ? 215 TYR B CG 1 +ATOM 2592 C CD1 . TYR B 2 215 ? 4.463 76.871 -53.521 1.00 13.26 ? ? ? ? ? ? 215 TYR B CD1 1 +ATOM 2593 C CD2 . TYR B 2 215 ? 2.891 78.498 -54.349 1.00 12.80 ? ? ? ? ? ? 215 TYR B CD2 1 +ATOM 2594 C CE1 . TYR B 2 215 ? 4.586 77.611 -52.313 1.00 11.10 ? ? ? ? ? ? 215 TYR B CE1 1 +ATOM 2595 C CE2 . TYR B 2 215 ? 3.009 79.237 -53.144 1.00 7.24 ? ? ? ? ? ? 215 TYR B CE2 1 +ATOM 2596 C CZ . TYR B 2 215 ? 3.863 78.800 -52.158 1.00 6.83 ? ? ? ? ? ? 215 TYR B CZ 1 +ATOM 2597 O OH . TYR B 2 215 ? 3.966 79.535 -50.972 1.00 6.01 ? ? ? ? ? ? 215 TYR B OH 1 +ATOM 2598 N N . ASN B 2 216 ? 1.207 74.743 -58.027 1.00 10.11 ? ? ? ? ? ? 216 ASN B N 1 +ATOM 2599 C CA . ASN B 2 216 ? 1.243 74.184 -59.366 1.00 10.42 ? ? ? ? ? ? 216 ASN B CA 1 +ATOM 2600 C C . ASN B 2 216 ? 0.340 74.921 -60.396 1.00 11.37 ? ? ? ? ? ? 216 ASN B C 1 +ATOM 2601 O O . ASN B 2 216 ? 0.157 74.494 -61.556 1.00 12.14 ? ? ? ? ? ? 216 ASN B O 1 +ATOM 2602 C CB . ASN B 2 216 ? 1.003 72.660 -59.234 1.00 10.99 ? ? ? ? ? ? 216 ASN B CB 1 +ATOM 2603 C CG . ASN B 2 216 ? -0.493 72.295 -58.845 1.00 7.94 ? ? ? ? ? ? 216 ASN B CG 1 +ATOM 2604 O OD1 . ASN B 2 216 ? -0.880 71.187 -59.046 1.00 8.88 ? ? ? ? ? ? 216 ASN B OD1 1 +ATOM 2605 N ND2 . ASN B 2 216 ? -1.276 73.223 -58.348 1.00 7.90 ? ? ? ? ? ? 216 ASN B ND2 1 +ATOM 2606 N N . ASP B 2 217 ? -0.208 76.049 -59.971 1.00 13.41 ? ? ? ? ? ? 217 ASP B N 1 +ATOM 2607 C CA . ASP B 2 217 ? -1.109 76.814 -60.818 1.00 13.47 ? ? ? ? ? ? 217 ASP B CA 1 +ATOM 2608 C C . ASP B 2 217 ? -0.190 77.876 -61.500 1.00 13.44 ? ? ? ? ? ? 217 ASP B C 1 +ATOM 2609 O O . ASP B 2 217 ? -0.605 78.774 -62.232 1.00 8.95 ? ? ? ? ? ? 217 ASP B O 1 +ATOM 2610 C CB . ASP B 2 217 ? -2.173 77.474 -59.928 1.00 14.77 ? ? ? ? ? ? 217 ASP B CB 1 +ATOM 2611 C CG . ASP B 2 217 ? -1.604 78.561 -59.073 1.00 18.29 ? ? ? ? ? ? 217 ASP B CG 1 +ATOM 2612 O OD1 . ASP B 2 217 ? -0.357 78.599 -59.004 1.00 25.18 ? ? ? ? ? ? 217 ASP B OD1 1 +ATOM 2613 O OD2 . ASP B 2 217 ? -2.360 79.387 -58.522 1.00 15.38 ? ? ? ? ? ? 217 ASP B OD2 1 +ATOM 2614 N N . ASN B 2 218 ? 1.119 77.716 -61.246 1.00 13.79 ? ? ? ? ? ? 218 ASN B N 1 +ATOM 2615 C CA . ASN B 2 218 ? 2.083 78.640 -61.731 1.00 11.63 ? ? ? ? ? ? 218 ASN B CA 1 +ATOM 2616 C C . ASN B 2 218 ? 1.623 80.062 -61.868 1.00 14.18 ? ? ? ? ? ? 218 ASN B C 1 +ATOM 2617 O O . ASN B 2 218 ? 1.977 80.681 -62.792 1.00 16.15 ? ? ? ? ? ? 218 ASN B O 1 +ATOM 2618 C CB . ASN B 2 218 ? 2.554 78.205 -63.054 1.00 12.01 ? ? ? ? ? ? 218 ASN B CB 1 +ATOM 2619 C CG . ASN B 2 218 ? 3.987 78.680 -63.272 1.00 13.18 ? ? ? ? ? ? 218 ASN B CG 1 +ATOM 2620 O OD1 . ASN B 2 218 ? 4.903 78.223 -62.578 1.00 10.21 ? ? ? ? ? ? 218 ASN B OD1 1 +ATOM 2621 N ND2 . ASN B 2 218 ? 4.161 79.674 -64.107 1.00 7.20 ? ? ? ? ? ? 218 ASN B ND2 1 +ATOM 2622 N N . LYS B 2 219 ? 0.784 80.555 -60.967 1.00 13.83 ? ? ? ? ? ? 219 LYS B N 1 +ATOM 2623 C CA . LYS B 2 219 ? 0.125 81.773 -61.130 1.00 13.39 ? ? ? ? ? ? 219 LYS B CA 1 +ATOM 2624 C C . LYS B 2 219 ? 1.207 82.778 -60.997 1.00 14.08 ? ? ? ? ? ? 219 LYS B C 1 +ATOM 2625 O O . LYS B 2 219 ? 2.116 82.609 -60.161 1.00 16.86 ? ? ? ? ? ? 219 LYS B O 1 +ATOM 2626 C CB . LYS B 2 219 ? -0.855 82.027 -59.962 1.00 13.32 ? ? ? ? ? ? 219 LYS B CB 1 +ATOM 2627 C CG . LYS B 2 219 ? -1.266 83.523 -59.806 1.00 10.67 ? ? ? ? ? ? 219 LYS B CG 1 +ATOM 2628 C CD . LYS B 2 219 ? -1.971 84.122 -61.071 1.00 2.64 ? ? ? ? ? ? 219 LYS B CD 1 +ATOM 2629 C CE . LYS B 2 219 ? -2.428 85.720 -60.820 1.00 6.33 ? ? ? ? ? ? 219 LYS B CE 1 +ATOM 2630 N NZ . LYS B 2 219 ? -3.811 85.804 -60.273 1.00 9.10 ? ? ? ? ? ? 219 LYS B NZ 1 +ATOM 2631 N N . THR B 2 220 ? 1.132 83.796 -61.845 1.00 12.34 ? ? ? ? ? ? 220 THR B N 1 +ATOM 2632 C CA . THR B 2 220 ? 2.051 84.948 -61.885 1.00 13.14 ? ? ? ? ? ? 220 THR B CA 1 +ATOM 2633 C C . THR B 2 220 ? 1.331 86.328 -61.557 1.00 11.83 ? ? ? ? ? ? 220 THR B C 1 +ATOM 2634 O O . THR B 2 220 ? 0.035 86.521 -61.610 1.00 6.57 ? ? ? ? ? ? 220 THR B O 1 +ATOM 2635 C CB . THR B 2 220 ? 2.628 85.189 -63.283 1.00 11.29 ? ? ? ? ? ? 220 THR B CB 1 +ATOM 2636 O OG1 . THR B 2 220 ? 1.735 84.675 -64.246 1.00 16.36 ? ? ? ? ? ? 220 THR B OG1 1 +ATOM 2637 C CG2 . THR B 2 220 ? 4.031 84.648 -63.482 1.00 15.28 ? ? ? ? ? ? 220 THR B CG2 1 +ATOM 2638 N N . VAL B 2 221 ? 2.205 87.279 -61.336 1.00 9.47 ? ? ? ? ? ? 221 VAL B N 1 +ATOM 2639 C CA . VAL B 2 221 ? 1.804 88.642 -60.939 1.00 8.96 ? ? ? ? ? ? 221 VAL B CA 1 +ATOM 2640 C C . VAL B 2 221 ? 2.805 89.735 -61.425 1.00 9.26 ? ? ? ? ? ? 221 VAL B C 1 +ATOM 2641 O O . VAL B 2 221 ? 3.969 89.454 -61.744 1.00 7.29 ? ? ? ? ? ? 221 VAL B O 1 +ATOM 2642 C CB . VAL B 2 221 ? 1.740 88.729 -59.432 1.00 8.07 ? ? ? ? ? ? 221 VAL B CB 1 +ATOM 2643 C CG1 . VAL B 2 221 ? 0.413 88.178 -58.892 1.00 6.23 ? ? ? ? ? ? 221 VAL B CG1 1 +ATOM 2644 C CG2 . VAL B 2 221 ? 2.885 88.058 -58.844 1.00 8.07 ? ? ? ? ? ? 221 VAL B CG2 1 +ATOM 2645 N N . ASP B 2 222 ? 2.354 90.999 -61.458 1.00 11.10 ? ? ? ? ? ? 222 ASP B N 1 +ATOM 2646 C CA . ASP B 2 222 ? 3.230 92.030 -62.042 1.00 11.38 ? ? ? ? ? ? 222 ASP B CA 1 +ATOM 2647 C C . ASP B 2 222 ? 3.928 92.799 -60.967 1.00 10.59 ? ? ? ? ? ? 222 ASP B C 1 +ATOM 2648 O O . ASP B 2 222 ? 3.290 93.658 -60.236 1.00 10.88 ? ? ? ? ? ? 222 ASP B O 1 +ATOM 2649 C CB . ASP B 2 222 ? 2.458 92.942 -62.994 1.00 11.31 ? ? ? ? ? ? 222 ASP B CB 1 +ATOM 2650 C CG . ASP B 2 222 ? 3.159 94.290 -63.216 1.00 18.61 ? ? ? ? ? ? 222 ASP B CG 1 +ATOM 2651 O OD1 . ASP B 2 222 ? 4.402 94.328 -63.651 1.00 12.76 ? ? ? ? ? ? 222 ASP B OD1 1 +ATOM 2652 O OD2 . ASP B 2 222 ? 2.437 95.315 -62.949 1.00 20.55 ? ? ? ? ? ? 222 ASP B OD2 1 +ATOM 2653 N N . SER B 2 223 ? 5.202 92.484 -60.775 1.00 11.01 ? ? ? ? ? ? 223 SER B N 1 +ATOM 2654 C CA . SER B 2 223 ? 6.008 93.167 -59.706 1.00 10.81 ? ? ? ? ? ? 223 SER B CA 1 +ATOM 2655 C C . SER B 2 223 ? 5.680 94.662 -59.588 1.00 13.01 ? ? ? ? ? ? 223 SER B C 1 +ATOM 2656 O O . SER B 2 223 ? 4.861 95.098 -58.779 1.00 12.28 ? ? ? ? ? ? 223 SER B O 1 +ATOM 2657 C CB . SER B 2 223 ? 7.431 92.954 -60.035 1.00 12.80 ? ? ? ? ? ? 223 SER B CB 1 +ATOM 2658 O OG . SER B 2 223 ? 7.714 93.692 -61.198 1.00 17.99 ? ? ? ? ? ? 223 SER B OG 1 +ATOM 2659 N N . LYS B 2 224 ? 6.293 95.493 -60.391 1.00 16.57 ? ? ? ? ? ? 224 LYS B N 1 +ATOM 2660 C CA . LYS B 2 224 ? 6.027 96.970 -60.347 1.00 18.61 ? ? ? ? ? ? 224 LYS B CA 1 +ATOM 2661 C C . LYS B 2 224 ? 4.662 97.474 -59.806 1.00 17.45 ? ? ? ? ? ? 224 LYS B C 1 +ATOM 2662 O O . LYS B 2 224 ? 4.496 98.671 -59.496 1.00 22.39 ? ? ? ? ? ? 224 LYS B O 1 +ATOM 2663 C CB . LYS B 2 224 ? 6.328 97.627 -61.715 1.00 17.57 ? ? ? ? ? ? 224 LYS B CB 1 +ATOM 2664 C CG . LYS B 2 224 ? 5.840 99.108 -61.832 1.00 22.56 ? ? ? ? ? ? 224 LYS B CG 1 +ATOM 2665 C CD . LYS B 2 224 ? 6.607 100.035 -60.888 1.00 30.04 ? ? ? ? ? ? 224 LYS B CD 1 +ATOM 2666 C CE . LYS B 2 224 ? 8.134 99.942 -61.100 1.00 30.69 ? ? ? ? ? ? 224 LYS B CE 1 +ATOM 2667 N NZ . LYS B 2 224 ? 8.574 100.785 -62.276 1.00 30.96 ? ? ? ? ? ? 224 LYS B NZ 1 +ATOM 2668 N N . SER B 2 225 ? 3.700 96.620 -59.636 1.00 15.93 ? ? ? ? ? ? 225 SER B N 1 +ATOM 2669 C CA . SER B 2 225 ? 2.383 97.129 -59.155 1.00 16.39 ? ? ? ? ? ? 225 SER B CA 1 +ATOM 2670 C C . SER B 2 225 ? 1.743 96.430 -58.047 1.00 13.02 ? ? ? ? ? ? 225 SER B C 1 +ATOM 2671 O O . SER B 2 225 ? 1.368 97.084 -57.074 1.00 16.98 ? ? ? ? ? ? 225 SER B O 1 +ATOM 2672 C CB . SER B 2 225 ? 1.304 97.240 -60.229 1.00 15.75 ? ? ? ? ? ? 225 SER B CB 1 +ATOM 2673 O OG . SER B 2 225 ? 0.888 95.949 -60.640 1.00 23.80 ? ? ? ? ? ? 225 SER B OG 1 +ATOM 2674 N N . VAL B 2 226 ? 1.532 95.163 -58.206 1.00 12.07 ? ? ? ? ? ? 226 VAL B N 1 +ATOM 2675 C CA . VAL B 2 226 ? 1.080 94.194 -57.144 1.00 12.12 ? ? ? ? ? ? 226 VAL B CA 1 +ATOM 2676 C C . VAL B 2 226 ? 1.634 94.647 -55.829 1.00 13.26 ? ? ? ? ? ? 226 VAL B C 1 +ATOM 2677 O O . VAL B 2 226 ? 2.795 95.206 -55.740 1.00 15.27 ? ? ? ? ? ? 226 VAL B O 1 +ATOM 2678 C CB . VAL B 2 226 ? 1.664 92.740 -57.401 1.00 10.62 ? ? ? ? ? ? 226 VAL B CB 1 +ATOM 2679 C CG1 . VAL B 2 226 ? 3.105 92.644 -57.014 1.00 12.40 ? ? ? ? ? ? 226 VAL B CG1 1 +ATOM 2680 C CG2 . VAL B 2 226 ? 0.975 91.629 -56.666 1.00 12.97 ? ? ? ? ? ? 226 VAL B CG2 1 +ATOM 2681 N N . LYS B 2 227 ? 0.829 94.417 -54.801 1.00 14.79 ? ? ? ? ? ? 227 LYS B N 1 +ATOM 2682 C CA . LYS B 2 227 ? 1.127 94.757 -53.375 1.00 13.32 ? ? ? ? ? ? 227 LYS B CA 1 +ATOM 2683 C C . LYS B 2 227 ? 0.797 93.482 -52.514 1.00 11.92 ? ? ? ? ? ? 227 LYS B C 1 +ATOM 2684 O O . LYS B 2 227 ? -0.144 92.773 -52.855 1.00 9.07 ? ? ? ? ? ? 227 LYS B O 1 +ATOM 2685 C CB . LYS B 2 227 ? 0.244 95.971 -52.941 1.00 10.36 ? ? ? ? ? ? 227 LYS B CB 1 +ATOM 2686 C CG . LYS B 2 227 ? -1.236 95.816 -53.245 1.00 12.29 ? ? ? ? ? ? 227 LYS B CG 1 +ATOM 2687 C CD . LYS B 2 227 ? -2.001 97.269 -53.303 1.00 16.29 ? ? ? ? ? ? 227 LYS B CD 1 +ATOM 2688 C CE . LYS B 2 227 ? -1.117 98.384 -54.076 1.00 17.98 ? ? ? ? ? ? 227 LYS B CE 1 +ATOM 2689 N NZ . LYS B 2 227 ? -1.848 99.652 -54.281 1.00 21.46 ? ? ? ? ? ? 227 LYS B NZ 1 +ATOM 2690 N N . ILE B 2 228 ? 1.511 93.278 -51.387 1.00 12.84 ? ? ? ? ? ? 228 ILE B N 1 +ATOM 2691 C CA . ILE B 2 228 ? 1.363 92.065 -50.474 1.00 12.66 ? ? ? ? ? ? 228 ILE B CA 1 +ATOM 2692 C C . ILE B 2 228 ? 0.868 92.391 -49.090 1.00 11.62 ? ? ? ? ? ? 228 ILE B C 1 +ATOM 2693 O O . ILE B 2 228 ? 1.163 93.494 -48.570 1.00 9.82 ? ? ? ? ? ? 228 ILE B O 1 +ATOM 2694 C CB . ILE B 2 228 ? 2.649 91.385 -50.356 1.00 11.44 ? ? ? ? ? ? 228 ILE B CB 1 +ATOM 2695 C CG1 . ILE B 2 228 ? 3.085 91.087 -51.804 1.00 17.05 ? ? ? ? ? ? 228 ILE B CG1 1 +ATOM 2696 C CG2 . ILE B 2 228 ? 2.432 90.020 -49.796 1.00 14.63 ? ? ? ? ? ? 228 ILE B CG2 1 +ATOM 2697 C CD1 . ILE B 2 228 ? 4.582 90.906 -51.983 1.00 27.71 ? ? ? ? ? ? 228 ILE B CD1 1 +ATOM 2698 N N . GLU B 2 229 ? 0.051 91.488 -48.552 1.00 8.09 ? ? ? ? ? ? 229 GLU B N 1 +ATOM 2699 C CA . GLU B 2 229 ? -0.319 91.548 -47.203 1.00 8.55 ? ? ? ? ? ? 229 GLU B CA 1 +ATOM 2700 C C . GLU B 2 229 ? -0.230 90.210 -46.470 1.00 10.16 ? ? ? ? ? ? 229 GLU B C 1 +ATOM 2701 O O . GLU B 2 229 ? -0.815 89.166 -46.918 1.00 8.76 ? ? ? ? ? ? 229 GLU B O 1 +ATOM 2702 C CB . GLU B 2 229 ? -1.793 92.008 -47.080 1.00 8.11 ? ? ? ? ? ? 229 GLU B CB 1 +ATOM 2703 C CG . GLU B 2 229 ? -1.987 93.457 -47.591 1.00 5.95 ? ? ? ? ? ? 229 GLU B CG 1 +ATOM 2704 C CD . GLU B 2 229 ? -3.473 94.015 -47.374 1.00 9.38 ? ? ? ? ? ? 229 GLU B CD 1 +ATOM 2705 O OE1 . GLU B 2 229 ? -4.138 93.522 -46.464 1.00 4.16 ? ? ? ? ? ? 229 GLU B OE1 1 +ATOM 2706 O OE2 . GLU B 2 229 ? -3.928 94.948 -48.149 1.00 5.72 ? ? ? ? ? ? 229 GLU B OE2 1 +ATOM 2707 N N . VAL B 2 230 ? 0.441 90.271 -45.317 1.00 9.23 ? ? ? ? ? ? 230 VAL B N 1 +ATOM 2708 C CA . VAL B 2 230 ? 0.472 89.129 -44.411 1.00 10.18 ? ? ? ? ? ? 230 VAL B CA 1 +ATOM 2709 C C . VAL B 2 230 ? -0.299 89.382 -43.165 1.00 10.18 ? ? ? ? ? ? 230 VAL B C 1 +ATOM 2710 O O . VAL B 2 230 ? -0.392 90.540 -42.669 1.00 7.88 ? ? ? ? ? ? 230 VAL B O 1 +ATOM 2711 C CB . VAL B 2 230 ? 1.900 88.713 -44.098 1.00 9.33 ? ? ? ? ? ? 230 VAL B CB 1 +ATOM 2712 C CG1 . VAL B 2 230 ? 1.911 87.345 -43.637 1.00 11.38 ? ? ? ? ? ? 230 VAL B CG1 1 +ATOM 2713 C CG2 . VAL B 2 230 ? 2.678 88.721 -45.378 1.00 6.10 ? ? ? ? ? ? 230 VAL B CG2 1 +ATOM 2714 N N . HIS B 2 231 ? -0.999 88.328 -42.715 1.00 10.47 ? ? ? ? ? ? 231 HIS B N 1 +ATOM 2715 C CA . HIS B 2 231 ? -1.878 88.492 -41.562 1.00 7.93 ? ? ? ? ? ? 231 HIS B CA 1 +ATOM 2716 C C . HIS B 2 231 ? -1.788 87.438 -40.479 1.00 9.90 ? ? ? ? ? ? 231 HIS B C 1 +ATOM 2717 O O . HIS B 2 231 ? -2.104 86.235 -40.706 1.00 7.96 ? ? ? ? ? ? 231 HIS B O 1 +ATOM 2718 C CB . HIS B 2 231 ? -3.308 88.687 -42.003 1.00 10.05 ? ? ? ? ? ? 231 HIS B CB 1 +ATOM 2719 C CG . HIS B 2 231 ? -3.514 89.873 -42.884 1.00 4.45 ? ? ? ? ? ? 231 HIS B CG 1 +ATOM 2720 N ND1 . HIS B 2 231 ? -3.540 91.167 -42.386 1.00 14.17 ? ? ? ? ? ? 231 HIS B ND1 1 +ATOM 2721 C CD2 . HIS B 2 231 ? -3.743 89.978 -44.205 1.00 8.07 ? ? ? ? ? ? 231 HIS B CD2 1 +ATOM 2722 C CE1 . HIS B 2 231 ? -3.814 92.023 -43.367 1.00 11.46 ? ? ? ? ? ? 231 HIS B CE1 1 +ATOM 2723 N NE2 . HIS B 2 231 ? -3.921 91.338 -44.496 1.00 9.52 ? ? ? ? ? ? 231 HIS B NE2 1 +ATOM 2724 N N . LEU B 2 232 ? -1.347 87.908 -39.281 1.00 9.33 ? ? ? ? ? ? 232 LEU B N 1 +ATOM 2725 C CA . LEU B 2 232 ? -1.211 87.048 -38.168 1.00 10.79 ? ? ? ? ? ? 232 LEU B CA 1 +ATOM 2726 C C . LEU B 2 232 ? -1.990 87.322 -36.867 1.00 11.53 ? ? ? ? ? ? 232 LEU B C 1 +ATOM 2727 O O . LEU B 2 232 ? -2.351 88.432 -36.581 1.00 9.61 ? ? ? ? ? ? 232 LEU B O 1 +ATOM 2728 C CB . LEU B 2 232 ? 0.289 86.905 -37.838 1.00 6.58 ? ? ? ? ? ? 232 LEU B CB 1 +ATOM 2729 C CG . LEU B 2 232 ? 1.204 87.014 -39.059 1.00 6.26 ? ? ? ? ? ? 232 LEU B CG 1 +ATOM 2730 C CD1 . LEU B 2 232 ? 2.639 87.509 -38.690 1.00 2.00 ? ? ? ? ? ? 232 LEU B CD1 1 +ATOM 2731 C CD2 . LEU B 2 232 ? 1.300 85.699 -39.770 1.00 8.32 ? ? ? ? ? ? 232 LEU B CD2 1 +ATOM 2732 N N . THR B 2 233 ? -2.050 86.274 -36.041 1.00 13.55 ? ? ? ? ? ? 233 THR B N 1 +ATOM 2733 C CA . THR B 2 233 ? -2.766 86.244 -34.802 1.00 17.69 ? ? ? ? ? ? 233 THR B CA 1 +ATOM 2734 C C . THR B 2 233 ? -1.963 85.429 -33.839 1.00 18.51 ? ? ? ? ? ? 233 THR B C 1 +ATOM 2735 O O . THR B 2 233 ? -1.586 84.272 -34.110 1.00 18.86 ? ? ? ? ? ? 233 THR B O 1 +ATOM 2736 C CB . THR B 2 233 ? -4.114 85.683 -34.921 1.00 15.29 ? ? ? ? ? ? 233 THR B CB 1 +ATOM 2737 O OG1 . THR B 2 233 ? -4.012 84.454 -35.648 1.00 22.65 ? ? ? ? ? ? 233 THR B OG1 1 +ATOM 2738 C CG2 . THR B 2 233 ? -5.033 86.635 -35.675 1.00 16.54 ? ? ? ? ? ? 233 THR B CG2 1 +ATOM 2739 N N . THR B 2 234 ? -1.686 86.088 -32.721 1.00 21.39 ? ? ? ? ? ? 234 THR B N 1 +ATOM 2740 C CA . THR B 2 234 ? -0.809 85.565 -31.717 1.00 24.25 ? ? ? ? ? ? 234 THR B CA 1 +ATOM 2741 C C . THR B 2 234 ? -1.483 84.491 -30.955 1.00 24.47 ? ? ? ? ? ? 234 THR B C 1 +ATOM 2742 O O . THR B 2 234 ? -2.715 84.347 -30.992 1.00 26.05 ? ? ? ? ? ? 234 THR B O 1 +ATOM 2743 C CB . THR B 2 234 ? -0.389 86.652 -30.788 1.00 24.84 ? ? ? ? ? ? 234 THR B CB 1 +ATOM 2744 O OG1 . THR B 2 234 ? 0.167 87.710 -31.570 1.00 25.92 ? ? ? ? ? ? 234 THR B OG1 1 +ATOM 2745 C CG2 . THR B 2 234 ? 0.698 86.127 -29.884 1.00 31.82 ? ? ? ? ? ? 234 THR B CG2 1 +ATOM 2746 N N . LYS B 2 235 ? -0.671 83.665 -30.317 1.00 26.23 ? ? ? ? ? ? 235 LYS B N 1 +ATOM 2747 C CA . LYS B 2 235 ? -1.160 82.497 -29.579 1.00 25.36 ? ? ? ? ? ? 235 LYS B CA 1 +ATOM 2748 C C . LYS B 2 235 ? -1.798 83.077 -28.343 1.00 26.05 ? ? ? ? ? ? 235 LYS B C 1 +ATOM 2749 O O . LYS B 2 235 ? -2.684 83.934 -28.437 1.00 26.41 ? ? ? ? ? ? 235 LYS B O 1 +ATOM 2750 C CB . LYS B 2 235 ? 0.022 81.665 -29.110 1.00 24.60 ? ? ? ? ? ? 235 LYS B CB 1 +ATOM 2751 C CG . LYS B 2 235 ? 0.453 80.518 -30.001 1.00 28.91 ? ? ? ? ? ? 235 LYS B CG 1 +ATOM 2752 C CD . LYS B 2 235 ? -0.485 79.259 -29.947 1.00 27.15 ? ? ? ? ? ? 235 LYS B CD 1 +ATOM 2753 C CE . LYS B 2 235 ? 0.151 78.062 -30.780 1.00 23.19 ? ? ? ? ? ? 235 LYS B CE 1 +ATOM 2754 N NZ . LYS B 2 235 ? 1.588 77.709 -30.374 1.00 24.48 ? ? ? ? ? ? 235 LYS B NZ 1 +HETATM 2755 S S . SO4 C 3 . ? -1.075 100.089 -33.487 1.00 99.64 ? ? ? ? ? ? 500 SO4 B S 1 +HETATM 2756 O O1 . SO4 C 3 . ? -0.224 101.290 -33.591 1.00 99.90 ? ? ? ? ? ? 500 SO4 B O1 1 +HETATM 2757 O O2 . SO4 C 3 . ? -1.262 99.737 -32.069 1.00 99.56 ? ? ? ? ? ? 500 SO4 B O2 1 +HETATM 2758 O O3 . SO4 C 3 . ? -2.395 100.374 -34.074 1.00 99.56 ? ? ? ? ? ? 500 SO4 B O3 1 +HETATM 2759 O O4 . SO4 C 3 . ? -0.437 98.962 -34.198 1.00 99.00 ? ? ? ? ? ? 500 SO4 B O4 1 +HETATM 2760 S S . SO4 D 3 . ? 14.376 77.820 -33.996 1.00 37.06 ? ? ? ? ? ? 501 SO4 B S 1 +HETATM 2761 O O1 . SO4 D 3 . ? 15.095 78.791 -33.134 1.00 35.90 ? ? ? ? ? ? 501 SO4 B O1 1 +HETATM 2762 O O2 . SO4 D 3 . ? 13.804 78.561 -35.114 1.00 38.01 ? ? ? ? ? ? 501 SO4 B O2 1 +HETATM 2763 O O3 . SO4 D 3 . ? 15.347 76.831 -34.508 1.00 35.71 ? ? ? ? ? ? 501 SO4 B O3 1 +HETATM 2764 O O4 . SO4 D 3 . ? 13.262 77.055 -33.412 1.00 31.43 ? ? ? ? ? ? 501 SO4 B O4 1 +HETATM 2765 O O . HOH E 4 . ? 25.335 49.764 -30.273 1.00 2.00 ? ? ? ? ? ? 118 HOH A O 1 +HETATM 2766 O O . HOH E 4 . ? 36.444 63.698 -31.174 1.00 9.23 ? ? ? ? ? ? 119 HOH A O 1 +HETATM 2767 O O . HOH E 4 . ? 3.750 68.956 -28.729 1.00 7.77 ? ? ? ? ? ? 120 HOH A O 1 +HETATM 2768 O O . HOH E 4 . ? 31.648 49.989 -40.728 1.00 21.48 ? ? ? ? ? ? 121 HOH A O 1 +HETATM 2769 O O . HOH E 4 . ? 31.925 71.810 -11.999 1.00 6.98 ? ? ? ? ? ? 122 HOH A O 1 +HETATM 2770 O O . HOH E 4 . ? 28.661 77.529 -14.550 1.00 18.14 ? ? ? ? ? ? 123 HOH A O 1 +HETATM 2771 O O . HOH E 4 . ? 31.932 78.903 -23.497 1.00 3.10 ? ? ? ? ? ? 124 HOH A O 1 +HETATM 2772 O O . HOH E 4 . ? 30.451 71.843 -30.785 1.00 8.12 ? ? ? ? ? ? 125 HOH A O 1 +HETATM 2773 O O . HOH E 4 . ? 23.987 46.263 -36.414 1.00 10.69 ? ? ? ? ? ? 126 HOH A O 1 +HETATM 2774 O O . HOH E 4 . ? 6.908 68.915 -22.223 1.00 13.35 ? ? ? ? ? ? 127 HOH A O 1 +HETATM 2775 O O . HOH E 4 . ? 22.876 80.106 -35.648 1.00 22.53 ? ? ? ? ? ? 128 HOH A O 1 +HETATM 2776 O O . HOH E 4 . ? 25.967 77.266 -36.524 1.00 30.62 ? ? ? ? ? ? 129 HOH A O 1 +HETATM 2777 O O . HOH E 4 . ? 12.782 58.623 -49.336 1.00 9.72 ? ? ? ? ? ? 130 HOH A O 1 +HETATM 2778 O O . HOH E 4 . ? 27.255 74.154 -12.084 1.00 2.00 ? ? ? ? ? ? 131 HOH A O 1 +HETATM 2779 O O . HOH E 4 . ? 38.410 64.856 -21.218 1.00 25.09 ? ? ? ? ? ? 132 HOH A O 1 +HETATM 2780 O O . HOH E 4 . ? 23.702 80.437 -33.309 1.00 30.94 ? ? ? ? ? ? 133 HOH A O 1 +HETATM 2781 O O . HOH E 4 . ? 35.981 62.402 -21.737 1.00 37.89 ? ? ? ? ? ? 134 HOH A O 1 +HETATM 2782 O O . HOH E 4 . ? 11.514 66.780 -20.572 1.00 2.04 ? ? ? ? ? ? 135 HOH A O 1 +HETATM 2783 O O . HOH E 4 . ? 16.438 73.192 -26.757 1.00 17.46 ? ? ? ? ? ? 136 HOH A O 1 +HETATM 2784 O O . HOH E 4 . ? 29.356 59.612 -50.313 1.00 7.09 ? ? ? ? ? ? 137 HOH A O 1 +HETATM 2785 O O . HOH E 4 . ? 6.741 71.590 -24.367 1.00 28.21 ? ? ? ? ? ? 138 HOH A O 1 +HETATM 2786 O O . HOH E 4 . ? 8.528 66.494 -26.463 1.00 9.50 ? ? ? ? ? ? 139 HOH A O 1 +HETATM 2787 O O . HOH E 4 . ? 32.658 74.402 -10.804 1.00 3.27 ? ? ? ? ? ? 140 HOH A O 1 +HETATM 2788 O O . HOH E 4 . ? 23.605 45.772 -32.154 1.00 14.30 ? ? ? ? ? ? 141 HOH A O 1 +HETATM 2789 O O . HOH E 4 . ? 8.911 53.628 -21.582 1.00 19.47 ? ? ? ? ? ? 142 HOH A O 1 +HETATM 2790 O O . HOH F 4 . ? 15.948 87.416 -57.354 1.00 15.43 ? ? ? ? ? ? 502 HOH B O 1 +HETATM 2791 O O . HOH F 4 . ? 13.666 87.685 -47.900 1.00 6.93 ? ? ? ? ? ? 503 HOH B O 1 +HETATM 2792 O O . HOH F 4 . ? 13.288 60.141 -65.353 1.00 2.00 ? ? ? ? ? ? 504 HOH B O 1 +HETATM 2793 O O . HOH F 4 . ? -1.676 85.960 -65.112 1.00 10.43 ? ? ? ? ? ? 505 HOH B O 1 +HETATM 2794 O O . HOH F 4 . ? 14.718 62.113 -72.938 1.00 14.13 ? ? ? ? ? ? 506 HOH B O 1 +HETATM 2795 O O . HOH F 4 . ? -3.570 65.349 -66.746 1.00 8.81 ? ? ? ? ? ? 507 HOH B O 1 +HETATM 2796 O O . HOH F 4 . ? 4.426 83.913 -68.067 1.00 14.05 ? ? ? ? ? ? 508 HOH B O 1 +HETATM 2797 O O . HOH F 4 . ? -2.864 99.105 -43.629 1.00 11.21 ? ? ? ? ? ? 509 HOH B O 1 +HETATM 2798 O O . HOH F 4 . ? 21.313 61.916 -61.230 1.00 21.60 ? ? ? ? ? ? 510 HOH B O 1 +HETATM 2799 O O . HOH F 4 . ? 2.240 50.834 -54.403 1.00 7.32 ? ? ? ? ? ? 511 HOH B O 1 +HETATM 2800 O O . HOH F 4 . ? -9.304 93.959 -50.286 1.00 12.13 ? ? ? ? ? ? 512 HOH B O 1 +HETATM 2801 O O . HOH F 4 . ? 15.640 89.950 -71.754 1.00 15.30 ? ? ? ? ? ? 513 HOH B O 1 +HETATM 2802 O O . HOH F 4 . ? 20.665 88.955 -40.919 1.00 25.14 ? ? ? ? ? ? 514 HOH B O 1 +HETATM 2803 O O . HOH F 4 . ? 21.681 97.709 -60.959 1.00 32.97 ? ? ? ? ? ? 515 HOH B O 1 +HETATM 2804 O O . HOH F 4 . ? -12.047 88.627 -42.940 1.00 11.95 ? ? ? ? ? ? 516 HOH B O 1 +HETATM 2805 O O . HOH F 4 . ? 3.698 50.908 -62.479 1.00 7.90 ? ? ? ? ? ? 517 HOH B O 1 +HETATM 2806 O O . HOH F 4 . ? 16.969 88.440 -44.944 1.00 19.77 ? ? ? ? ? ? 518 HOH B O 1 +HETATM 2807 O O . HOH F 4 . ? -1.231 105.181 -50.928 1.00 5.66 ? ? ? ? ? ? 519 HOH B O 1 +HETATM 2808 O O . HOH F 4 . ? -8.840 98.666 -62.849 1.00 15.61 ? ? ? ? ? ? 520 HOH B O 1 +HETATM 2809 O O . HOH F 4 . ? 22.084 95.421 -56.123 1.00 21.12 ? ? ? ? ? ? 521 HOH B O 1 +HETATM 2810 O O . HOH F 4 . ? -6.763 95.578 -47.449 1.00 13.50 ? ? ? ? ? ? 522 HOH B O 1 +HETATM 2811 O O . HOH F 4 . ? -7.676 74.410 -38.966 1.00 8.74 ? ? ? ? ? ? 523 HOH B O 1 +HETATM 2812 O O . HOH F 4 . ? 5.741 82.079 -74.711 1.00 6.71 ? ? ? ? ? ? 524 HOH B O 1 +HETATM 2813 O O . HOH F 4 . ? 5.727 79.097 -75.274 1.00 20.18 ? ? ? ? ? ? 525 HOH B O 1 +HETATM 2814 O O . HOH F 4 . ? -1.373 96.266 -48.791 1.00 9.16 ? ? ? ? ? ? 526 HOH B O 1 +HETATM 2815 O O . HOH F 4 . ? 21.892 84.088 -47.516 1.00 13.11 ? ? ? ? ? ? 527 HOH B O 1 +HETATM 2816 O O . HOH F 4 . ? 25.076 72.853 -64.831 1.00 17.21 ? ? ? ? ? ? 528 HOH B O 1 +HETATM 2817 O O . HOH F 4 . ? -5.206 66.395 -44.356 1.00 25.02 ? ? ? ? ? ? 529 HOH B O 1 +HETATM 2818 O O . HOH F 4 . ? 0.906 49.296 -63.066 1.00 14.09 ? ? ? ? ? ? 530 HOH B O 1 +HETATM 2819 O O . HOH F 4 . ? -7.767 64.326 -43.482 1.00 8.13 ? ? ? ? ? ? 531 HOH B O 1 +HETATM 2820 O O . HOH F 4 . ? 25.279 83.280 -69.454 1.00 18.15 ? ? ? ? ? ? 532 HOH B O 1 +HETATM 2821 O O . HOH F 4 . ? -0.536 104.000 -48.471 1.00 27.48 ? ? ? ? ? ? 533 HOH B O 1 +HETATM 2822 O O . HOH F 4 . ? 18.635 74.616 -70.571 1.00 11.66 ? ? ? ? ? ? 534 HOH B O 1 +HETATM 2823 O O . HOH F 4 . ? -8.137 71.352 -43.664 1.00 23.54 ? ? ? ? ? ? 535 HOH B O 1 +HETATM 2824 O O . HOH F 4 . ? -0.022 57.140 -64.467 1.00 20.91 ? ? ? ? ? ? 536 HOH B O 1 +HETATM 2825 O O . HOH F 4 . ? 11.903 79.696 -77.926 1.00 24.79 ? ? ? ? ? ? 537 HOH B O 1 +HETATM 2826 O O . HOH F 4 . ? 3.875 96.919 -66.349 1.00 23.34 ? ? ? ? ? ? 538 HOH B O 1 +HETATM 2827 O O . HOH F 4 . ? -2.304 65.137 -27.581 1.00 12.23 ? ? ? ? ? ? 539 HOH B O 1 +HETATM 2828 O O . HOH F 4 . ? 23.838 62.744 -60.728 1.00 20.76 ? ? ? ? ? ? 540 HOH B O 1 +HETATM 2829 O O . HOH F 4 . ? 25.475 63.763 -52.306 1.00 121.53 ? ? ? ? ? ? 541 HOH B O 1 +HETATM 2830 O O . HOH F 4 . ? 19.340 95.459 -52.256 1.00 15.56 ? ? ? ? ? ? 542 HOH B O 1 +HETATM 2831 O O . HOH F 4 . ? 5.413 66.418 -75.339 1.00 22.66 ? ? ? ? ? ? 543 HOH B O 1 +HETATM 2832 O O . HOH F 4 . ? 11.449 57.927 -65.290 1.00 16.66 ? ? ? ? ? ? 544 HOH B O 1 +HETATM 2833 O O . HOH F 4 . ? -3.656 90.172 -37.863 1.00 5.02 ? ? ? ? ? ? 545 HOH B O 1 +HETATM 2834 O O . HOH F 4 . ? 22.708 82.613 -62.073 1.00 29.31 ? ? ? ? ? ? 546 HOH B O 1 +HETATM 2835 O O . HOH F 4 . ? 15.865 84.896 -51.020 1.00 14.07 ? ? ? ? ? ? 547 HOH B O 1 +HETATM 2836 O O . HOH F 4 . ? -8.712 77.812 -29.905 1.00 19.01 ? ? ? ? ? ? 548 HOH B O 1 +HETATM 2837 O O . HOH F 4 . ? 28.036 81.916 -68.836 1.00 46.06 ? ? ? ? ? ? 549 HOH B O 1 +HETATM 2838 O O . HOH F 4 . ? -11.621 91.521 -42.425 1.00 16.22 ? ? ? ? ? ? 550 HOH B O 1 +HETATM 2839 O O . HOH F 4 . ? -10.651 93.700 -64.906 1.00 23.83 ? ? ? ? ? ? 551 HOH B O 1 +HETATM 2840 O O . HOH F 4 . ? -0.042 51.054 -58.193 1.00 14.07 ? ? ? ? ? ? 552 HOH B O 1 +HETATM 2841 O O . HOH F 4 . ? 15.228 88.627 -51.416 1.00 5.73 ? ? ? ? ? ? 553 HOH B O 1 +HETATM 2842 O O . HOH F 4 . ? 23.266 84.931 -50.360 1.00 21.74 ? ? ? ? ? ? 554 HOH B O 1 +HETATM 2843 O O . HOH F 4 . ? -1.985 102.867 -54.348 1.00 53.93 ? ? ? ? ? ? 555 HOH B O 1 +HETATM 2844 O O . HOH F 4 . ? 3.571 58.613 -32.101 1.00 5.05 ? ? ? ? ? ? 556 HOH B O 1 +HETATM 2845 O O . HOH F 4 . ? -1.003 98.734 -65.736 1.00 11.36 ? ? ? ? ? ? 557 HOH B O 1 +HETATM 2846 O O . HOH F 4 . ? -4.649 103.641 -64.052 1.00 13.19 ? ? ? ? ? ? 558 HOH B O 1 +HETATM 2847 O O . HOH F 4 . ? -5.663 107.241 -64.985 1.00 28.57 ? ? ? ? ? ? 559 HOH B O 1 +HETATM 2848 O O . HOH F 4 . ? -11.840 94.741 -46.578 1.00 15.36 ? ? ? ? ? ? 560 HOH B O 1 +HETATM 2849 O O . HOH F 4 . ? 22.299 85.412 -68.489 1.00 39.76 ? ? ? ? ? ? 561 HOH B O 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 ALA 1 2 2 ALA ALA A . n +A 1 2 ALA 2 3 3 ALA ALA A . n +A 1 3 VAL 3 4 4 VAL VAL A . n +A 1 4 THR 4 5 5 THR THR A . n +A 1 5 GLN 5 6 6 GLN GLN A . n +A 1 6 SER 6 7 7 SER SER A . n +A 1 7 PRO 7 8 8 PRO PRO A . n +A 1 8 ARG 8 9 9 ARG ARG A . n +A 1 9 ASN 9 10 10 ASN ASN A . n +A 1 10 LYS 10 11 11 LYS LYS A . n +A 1 11 VAL 11 12 12 VAL VAL A . n +A 1 12 ALA 12 13 13 ALA ALA A . n +A 1 13 VAL 13 14 14 VAL VAL A . n +A 1 14 THR 14 15 15 THR THR A . n +A 1 15 GLY 15 16 16 GLY GLY A . n +A 1 16 GLU 16 17 17 GLU GLU A . n +A 1 17 LYS 17 18 18 LYS LYS A . n +A 1 18 VAL 18 19 19 VAL VAL A . n +A 1 19 THR 19 20 20 THR THR A . n +A 1 20 LEU 20 21 21 LEU LEU A . n +A 1 21 SER 21 22 22 SER SER A . n +A 1 22 CYS 22 23 23 CYS CYS A . n +A 1 23 GLN 23 24 24 GLN GLN A . n +A 1 24 GLN 24 25 25 GLN GLN A . n +A 1 25 THR 25 26 26 THR THR A . n +A 1 26 ASN 26 27 27 ASN ASN A . n +A 1 27 ASN 27 28 28 ASN ASN A . n +A 1 28 HIS 28 29 29 HIS HIS A . n +A 1 29 ASN 29 30 30 ASN ASN A . n +A 1 30 ASN 30 31 31 ASN ASN A . n +A 1 31 MET 31 32 32 MET MET A . n +A 1 32 TYR 32 33 33 TYR TYR A . n +A 1 33 TRP 33 34 34 TRP TRP A . n +A 1 34 TYR 34 35 35 TYR TYR A . n +A 1 35 ARG 35 36 36 ARG ARG A . n +A 1 36 GLN 36 37 37 GLN GLN A . n +A 1 37 ASP 37 38 38 ASP ASP A . n +A 1 38 THR 38 39 39 THR THR A . n +A 1 39 GLY 39 40 40 GLY GLY A . n +A 1 40 HIS 40 41 41 HIS HIS A . n +A 1 41 GLY 41 42 42 GLY GLY A . n +A 1 42 LEU 42 43 43 LEU LEU A . n +A 1 43 ARG 43 44 44 ARG ARG A . n +A 1 44 LEU 44 45 45 LEU LEU A . n +A 1 45 ILE 45 46 46 ILE ILE A . n +A 1 46 HIS 46 47 47 HIS HIS A . n +A 1 47 TYR 47 48 48 TYR TYR A . n +A 1 48 SER 48 49 49 SER SER A . n +A 1 49 TYR 49 50 50 TYR TYR A . n +A 1 50 GLY 50 51 51 GLY GLY A . n +A 1 51 ALA 51 52 52 ALA ALA A . n +A 1 52 GLY 52 53 53 GLY GLY A . n +A 1 53 SER 53 54 54 SER SER A . n +A 1 54 THR 54 55 55 THR THR A . n +A 1 55 GLU 55 56 56 GLU GLU A . n +A 1 56 LYS 56 57 57 LYS LYS A . n +A 1 57 GLY 57 58 58 GLY GLY A . n +A 1 58 ASP 58 59 59 ASP ASP A . n +A 1 59 ILE 59 60 60 ILE ILE A . n +A 1 60 PRO 60 61 61 PRO PRO A . n +A 1 61 ASP 61 62 62 ASP ASP A . n +A 1 62 GLY 62 63 63 GLY GLY A . n +A 1 63 TYR 63 65 65 TYR TYR A . n +A 1 64 LYS 64 66 66 LYS LYS A . n +A 1 65 ALA 65 67 67 ALA ALA A . n +A 1 66 SER 66 68 68 SER SER A . n +A 1 67 ARG 67 69 69 ARG ARG A . n +A 1 68 PRO 68 70 70 PRO PRO A . n +A 1 69 SER 69 71 71 SER SER A . n +A 1 70 GLN 70 72 72 GLN GLN A . n +A 1 71 GLU 71 73 73 GLU GLU A . n +A 1 72 GLN 72 74 74 GLN GLN A . n +A 1 73 PHE 73 75 75 PHE PHE A . n +A 1 74 SER 74 76 76 SER SER A . n +A 1 75 LEU 75 77 77 LEU LEU A . n +A 1 76 ILE 76 78 78 ILE ILE A . n +A 1 77 LEU 77 79 79 LEU LEU A . n +A 1 78 GLU 78 80 80 GLU GLU A . n +A 1 79 SER 79 81 81 SER SER A . n +A 1 80 ALA 80 82 82 ALA ALA A . n +A 1 81 THR 81 83 83 THR THR A . n +A 1 82 PRO 82 84 84 PRO PRO A . n +A 1 83 SER 83 85 85 SER SER A . n +A 1 84 GLN 84 86 86 GLN GLN A . n +A 1 85 THR 85 87 87 THR THR A . n +A 1 86 SER 86 88 88 SER SER A . n +A 1 87 VAL 87 89 89 VAL VAL A . n +A 1 88 TYR 88 90 90 TYR TYR A . n +A 1 89 PHE 89 91 91 PHE PHE A . n +A 1 90 CYS 90 92 92 CYS CYS A . n +A 1 91 ALA 91 93 93 ALA ALA A . n +A 1 92 SER 92 94 94 SER SER A . n +A 1 93 GLY 93 95 95 GLY GLY A . n +A 1 94 GLY 94 96 96 GLY GLY A . n +A 1 95 GLY 95 97 97 GLY GLY A . n +A 1 96 GLY 96 98 98 GLY GLY A . n +A 1 97 THR 97 99 99 THR THR A . n +A 1 98 LEU 98 100 100 LEU LEU A . n +A 1 99 TYR 99 101 101 TYR TYR A . n +A 1 100 PHE 100 108 108 PHE PHE A . n +A 1 101 GLY 101 109 109 GLY GLY A . n +A 1 102 ALA 102 110 110 ALA ALA A . n +A 1 103 GLY 103 111 111 GLY GLY A . n +A 1 104 THR 104 112 112 THR THR A . n +A 1 105 ARG 105 113 113 ARG ARG A . n +A 1 106 LEU 106 114 114 LEU LEU A . n +A 1 107 SER 107 115 115 SER SER A . n +A 1 108 VAL 108 116 116 VAL VAL A . n +A 1 109 LEU 109 117 117 LEU LEU A . n +B 2 1 GLU 1 1 ? ? ? B . n +B 2 2 SER 2 2 2 SER SER B . n +B 2 3 GLN 3 3 3 GLN GLN B . n +B 2 4 PRO 4 4 4 PRO PRO B . n +B 2 5 ASP 5 5 5 ASP ASP B . n +B 2 6 PRO 6 6 6 PRO PRO B . n +B 2 7 MET 7 7 7 MET MET B . n +B 2 8 PRO 8 8 8 PRO PRO B . n +B 2 9 ASP 9 9 9 ASP ASP B . n +B 2 10 ASP 10 10 10 ASP ASP B . n +B 2 11 LEU 11 11 11 LEU LEU B . n +B 2 12 HIS 12 12 12 HIS HIS B . n +B 2 13 LYS 13 13 13 LYS LYS B . n +B 2 14 SER 14 14 14 SER SER B . n +B 2 15 SER 15 15 15 SER SER B . n +B 2 16 GLU 16 16 16 GLU GLU B . n +B 2 17 PHE 17 17 17 PHE PHE B . n +B 2 18 THR 18 18 18 THR THR B . n +B 2 19 GLY 19 19 19 GLY GLY B . n +B 2 20 THR 20 20 20 THR THR B . n +B 2 21 MET 21 21 21 MET MET B . n +B 2 22 GLY 22 22 22 GLY GLY B . n +B 2 23 ASN 23 23 23 ASN ASN B . n +B 2 24 MET 24 24 24 MET MET B . n +B 2 25 LYS 25 25 25 LYS LYS B . n +B 2 26 TYR 26 26 26 TYR TYR B . n +B 2 27 LEU 27 27 27 LEU LEU B . n +B 2 28 TYR 28 28 28 TYR TYR B . n +B 2 29 ASP 29 29 29 ASP ASP B . n +B 2 30 ASP 30 30 30 ASP ASP B . n +B 2 31 HIS 31 31 31 HIS HIS B . n +B 2 32 TYR 32 32 32 TYR TYR B . n +B 2 33 VAL 33 33 33 VAL VAL B . n +B 2 34 SER 34 34 34 SER SER B . n +B 2 35 ALA 35 35 35 ALA ALA B . n +B 2 36 THR 36 36 36 THR THR B . n +B 2 37 LYS 37 37 37 LYS LYS B . n +B 2 38 VAL 38 38 38 VAL VAL B . n +B 2 39 LYS 39 39 39 LYS LYS B . n +B 2 40 SER 40 40 40 SER SER B . n +B 2 41 VAL 41 41 41 VAL VAL B . n +B 2 42 ASP 42 42 42 ASP ASP B . n +B 2 43 LYS 43 43 43 LYS LYS B . n +B 2 44 PHE 44 44 44 PHE PHE B . n +B 2 45 LEU 45 45 45 LEU LEU B . n +B 2 46 ALA 46 46 46 ALA ALA B . n +B 2 47 HIS 47 47 47 HIS HIS B . n +B 2 48 ASP 48 48 48 ASP ASP B . n +B 2 49 LEU 49 49 49 LEU LEU B . n +B 2 50 ILE 50 50 50 ILE ILE B . n +B 2 51 TYR 51 51 51 TYR TYR B . n +B 2 52 ASN 52 52 52 ASN ASN B . n +B 2 53 ILE 53 53 53 ILE ILE B . n +B 2 54 SER 54 54 54 SER SER B . n +B 2 55 ASP 55 55 55 ASP ASP B . n +B 2 56 LYS 56 56 56 LYS LYS B . n +B 2 57 LYS 57 57 57 LYS LYS B . n +B 2 58 LEU 58 58 58 LEU LEU B . n +B 2 59 LYS 59 59 59 LYS LYS B . n +B 2 60 ASN 60 60 60 ASN ASN B . n +B 2 61 TYR 61 61 61 TYR TYR B . n +B 2 62 ASP 62 62 62 ASP ASP B . n +B 2 63 LYS 63 63 63 LYS LYS B . n +B 2 64 VAL 64 64 64 VAL VAL B . n +B 2 65 LYS 65 65 65 LYS LYS B . n +B 2 66 THR 66 66 66 THR THR B . n +B 2 67 GLU 67 67 67 GLU GLU B . n +B 2 68 LEU 68 68 68 LEU LEU B . n +B 2 69 LEU 69 69 69 LEU LEU B . n +B 2 70 ASN 70 70 70 ASN ASN B . n +B 2 71 GLU 71 71 71 GLU GLU B . n +B 2 72 ASP 72 72 72 ASP ASP B . n +B 2 73 LEU 73 73 73 LEU LEU B . n +B 2 74 ALA 74 74 74 ALA ALA B . n +B 2 75 LYS 75 75 75 LYS LYS B . n +B 2 76 LYS 76 76 76 LYS LYS B . n +B 2 77 TYR 77 77 77 TYR TYR B . n +B 2 78 LYS 78 78 78 LYS LYS B . n +B 2 79 ASP 79 79 79 ASP ASP B . n +B 2 80 GLU 80 80 80 GLU GLU B . n +B 2 81 VAL 81 81 81 VAL VAL B . n +B 2 82 VAL 82 82 82 VAL VAL B . n +B 2 83 ASP 83 83 83 ASP ASP B . n +B 2 84 VAL 84 84 84 VAL VAL B . n +B 2 85 TYR 85 85 85 TYR TYR B . n +B 2 86 GLY 86 86 86 GLY GLY B . n +B 2 87 SER 87 87 87 SER SER B . n +B 2 88 ASN 88 88 88 ASN ASN B . n +B 2 89 TYR 89 89 89 TYR TYR B . n +B 2 90 TYR 90 90 90 TYR TYR B . n +B 2 91 VAL 91 91 91 VAL VAL B . n +B 2 92 ASN 92 92 92 ASN ASN B . n +B 2 93 CYS 93 93 93 CYS CYS B . n +B 2 94 TYR 94 94 94 TYR TYR B . n +B 2 95 PHE 95 95 95 PHE PHE B . n +B 2 96 SER 96 96 96 SER SER B . n +B 2 97 SER 97 97 97 SER SER B . n +B 2 98 LYS 98 98 98 LYS LYS B . n +B 2 99 ASP 99 99 99 ASP ASP B . n +B 2 100 ASN 100 100 100 ASN ASN B . n +B 2 101 VAL 101 101 101 VAL VAL B . n +B 2 102 TRP 102 102 102 TRP TRP B . n +B 2 103 TRP 103 103 103 TRP TRP B . n +B 2 104 HIS 104 104 104 HIS HIS B . n +B 2 105 GLY 105 105 105 GLY GLY B . n +B 2 106 LYS 106 106 106 LYS LYS B . n +B 2 107 THR 107 107 107 THR THR B . n +B 2 108 CYS 108 108 108 CYS CYS B . n +B 2 109 MET 109 109 109 MET MET B . n +B 2 110 TYR 110 110 110 TYR TYR B . n +B 2 111 GLY 111 111 111 GLY GLY B . n +B 2 112 GLY 112 112 112 GLY GLY B . n +B 2 113 ILE 113 113 113 ILE ILE B . n +B 2 114 THR 114 114 114 THR THR B . n +B 2 115 LYS 115 115 115 LYS LYS B . n +B 2 116 HIS 116 116 116 HIS HIS B . n +B 2 117 GLU 117 117 117 GLU GLU B . n +B 2 118 GLY 118 118 118 GLY GLY B . n +B 2 119 ASN 119 119 119 ASN ASN B . n +B 2 120 HIS 120 120 120 HIS HIS B . n +B 2 121 PHE 121 121 121 PHE PHE B . n +B 2 122 ASP 122 122 122 ASP ASP B . n +B 2 123 ASN 123 123 123 ASN ASN B . n +B 2 124 GLY 124 124 124 GLY GLY B . n +B 2 125 ASN 125 125 125 ASN ASN B . n +B 2 126 LEU 126 126 126 LEU LEU B . n +B 2 127 GLN 127 127 127 GLN GLN B . n +B 2 128 ASN 128 128 128 ASN ASN B . n +B 2 129 VAL 129 129 129 VAL VAL B . n +B 2 130 LEU 130 130 130 LEU LEU B . n +B 2 131 VAL 131 131 131 VAL VAL B . n +B 2 132 ARG 132 132 132 ARG ARG B . n +B 2 133 VAL 133 133 133 VAL VAL B . n +B 2 134 TYR 134 134 134 TYR TYR B . n +B 2 135 GLU 135 135 135 GLU GLU B . n +B 2 136 ASN 136 136 136 ASN ASN B . n +B 2 137 LYS 137 137 137 LYS LYS B . n +B 2 138 ARG 138 138 138 ARG ARG B . n +B 2 139 ASN 139 139 139 ASN ASN B . n +B 2 140 THR 140 140 140 THR THR B . n +B 2 141 ILE 141 141 141 ILE ILE B . n +B 2 142 SER 142 142 142 SER SER B . n +B 2 143 PHE 143 143 143 PHE PHE B . n +B 2 144 GLU 144 144 144 GLU GLU B . n +B 2 145 VAL 145 145 145 VAL VAL B . n +B 2 146 GLN 146 146 146 GLN GLN B . n +B 2 147 THR 147 147 147 THR THR B . n +B 2 148 ASP 148 148 148 ASP ASP B . n +B 2 149 LYS 149 149 149 LYS LYS B . n +B 2 150 LYS 150 150 150 LYS LYS B . n +B 2 151 SER 151 151 151 SER SER B . n +B 2 152 VAL 152 152 152 VAL VAL B . n +B 2 153 THR 153 153 153 THR THR B . n +B 2 154 ALA 154 154 154 ALA ALA B . n +B 2 155 GLN 155 155 155 GLN GLN B . n +B 2 156 GLU 156 156 156 GLU GLU B . n +B 2 157 LEU 157 157 157 LEU LEU B . n +B 2 158 ASP 158 158 158 ASP ASP B . n +B 2 159 ILE 159 159 159 ILE ILE B . n +B 2 160 LYS 160 160 160 LYS LYS B . n +B 2 161 ALA 161 161 161 ALA ALA B . n +B 2 162 ARG 162 162 162 ARG ARG B . n +B 2 163 ASN 163 163 163 ASN ASN B . n +B 2 164 PHE 164 164 164 PHE PHE B . n +B 2 165 LEU 165 165 165 LEU LEU B . n +B 2 166 ILE 166 166 166 ILE ILE B . n +B 2 167 ASN 167 167 167 ASN ASN B . n +B 2 168 LYS 168 168 168 LYS LYS B . n +B 2 169 LYS 169 169 169 LYS LYS B . n +B 2 170 ASN 170 170 170 ASN ASN B . n +B 2 171 LEU 171 171 171 LEU LEU B . n +B 2 172 TYR 172 172 172 TYR TYR B . n +B 2 173 GLU 173 173 173 GLU GLU B . n +B 2 174 PHE 174 174 174 PHE PHE B . n +B 2 175 ASN 175 175 175 ASN ASN B . n +B 2 176 SER 176 176 176 SER SER B . n +B 2 177 SER 177 177 177 SER SER B . n +B 2 178 PRO 178 178 178 PRO PRO B . n +B 2 179 TYR 179 179 179 TYR TYR B . n +B 2 180 GLU 180 180 180 GLU GLU B . n +B 2 181 THR 181 181 181 THR THR B . n +B 2 182 GLY 182 182 182 GLY GLY B . n +B 2 183 TYR 183 183 183 TYR TYR B . n +B 2 184 ILE 184 184 184 ILE ILE B . n +B 2 185 LYS 185 185 185 LYS LYS B . n +B 2 186 PHE 186 186 186 PHE PHE B . n +B 2 187 ILE 187 187 187 ILE ILE B . n +B 2 188 GLU 188 188 188 GLU GLU B . n +B 2 189 ASN 189 189 189 ASN ASN B . n +B 2 190 ASN 190 190 190 ASN ASN B . n +B 2 191 GLY 191 191 191 GLY GLY B . n +B 2 192 ASN 192 192 192 ASN ASN B . n +B 2 193 THR 193 193 193 THR THR B . n +B 2 194 PHE 194 194 194 PHE PHE B . n +B 2 195 TRP 195 195 195 TRP TRP B . n +B 2 196 TYR 196 196 196 TYR TYR B . n +B 2 197 ASP 197 197 197 ASP ASP B . n +B 2 198 MET 198 198 198 MET MET B . n +B 2 199 MET 199 199 199 MET MET B . n +B 2 200 PRO 200 200 200 PRO PRO B . n +B 2 201 ALA 201 201 201 ALA ALA B . n +B 2 202 PRO 202 202 202 PRO PRO B . n +B 2 203 GLY 203 203 203 GLY GLY B . n +B 2 204 ASP 204 204 204 ASP ASP B . n +B 2 205 LYS 205 205 205 LYS LYS B . n +B 2 206 PHE 206 206 206 PHE PHE B . n +B 2 207 ASP 207 207 207 ASP ASP B . n +B 2 208 GLN 208 208 208 GLN GLN B . n +B 2 209 SER 209 209 209 SER SER B . n +B 2 210 LYS 210 210 210 LYS LYS B . n +B 2 211 TYR 211 211 211 TYR TYR B . n +B 2 212 LEU 212 212 212 LEU LEU B . n +B 2 213 MET 213 213 213 MET MET B . n +B 2 214 MET 214 214 214 MET MET B . n +B 2 215 TYR 215 215 215 TYR TYR B . n +B 2 216 ASN 216 216 216 ASN ASN B . n +B 2 217 ASP 217 217 217 ASP ASP B . n +B 2 218 ASN 218 218 218 ASN ASN B . n +B 2 219 LYS 219 219 219 LYS LYS B . n +B 2 220 THR 220 220 220 THR THR B . n +B 2 221 VAL 221 221 221 VAL VAL B . n +B 2 222 ASP 222 222 222 ASP ASP B . n +B 2 223 SER 223 223 223 SER SER B . n +B 2 224 LYS 224 224 224 LYS LYS B . n +B 2 225 SER 225 225 225 SER SER B . n +B 2 226 VAL 226 226 226 VAL VAL B . n +B 2 227 LYS 227 227 227 LYS LYS B . n +B 2 228 ILE 228 228 228 ILE ILE B . n +B 2 229 GLU 229 229 229 GLU GLU B . n +B 2 230 VAL 230 230 230 VAL VAL B . n +B 2 231 HIS 231 231 231 HIS HIS B . n +B 2 232 LEU 232 232 232 LEU LEU B . n +B 2 233 THR 233 233 233 THR THR B . n +B 2 234 THR 234 234 234 THR THR B . n +B 2 235 LYS 235 235 235 LYS LYS B . n +B 2 236 ASN 236 236 ? ? ? B . n +B 2 237 GLY 237 237 ? ? ? B . n +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,E,B,C,D,F +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +_pdbx_entry_details.entry_id 3BZD +_pdbx_entry_details.sequence_details +'RESIDUES 129-133 (GKVTG) OF UNP ENTRY P0A0L5 WERE REPLACED WITH RESIDUES 102-104 (WWH) IN THE CRYSTALLIZED SEQUENCE.' +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +1 Y 1 1 B GLU 1 ? +2 Y 1 1 B ASN 236 ? +3 Y 1 1 B GLY 237 ? +# +loop_ +_pdbx_version.entry_id +_pdbx_version.revision_date +_pdbx_version.major_version +_pdbx_version.minor_version +_pdbx_version.revision_type +_pdbx_version.details +3BZD 2008-01-31 3 2 'Version format compliance' 'compliance with PDB format V.3.20' +3BZD 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' +# +loop_ +_software.name +_software.version +_software.date +_software.type +_software.contact_author +_software.contact_author_email +_software.classification +_software.location +_software.language +_software.citation_id +_software.pdbx_ordinal +REFMAC5 5.2.0019 ? program 'Murshudov, G.N.' ccp4@dl.ac.uk refinement +http://www.ccp4.ac.uk/main.html Fortran_77 ? 1 +pdb_extract 3.004 'September 10, 2007' package PDB sw-help@rcsb.rutgers.edu 'data extraction' +http://pdb.rutgers.edu/software/ C++ ? 2 +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +C 3 SO4 1 500 500 SO4 SO4 B . +D 3 SO4 1 501 501 SO4 SO4 B . +E 4 HOH 1 118 1 HOH HOH A . +E 4 HOH 2 119 6 HOH HOH A . +E 4 HOH 3 120 11 HOH HOH A . +E 4 HOH 4 121 14 HOH HOH A . +E 4 HOH 5 122 16 HOH HOH A . +E 4 HOH 6 123 17 HOH HOH A . +E 4 HOH 7 124 19 HOH HOH A . +E 4 HOH 8 125 23 HOH HOH A . +E 4 HOH 9 126 28 HOH HOH A . +E 4 HOH 10 127 31 HOH HOH A . +E 4 HOH 11 128 37 HOH HOH A . +E 4 HOH 12 129 38 HOH HOH A . +E 4 HOH 13 130 41 HOH HOH A . +E 4 HOH 14 131 43 HOH HOH A . +E 4 HOH 15 132 44 HOH HOH A . +E 4 HOH 16 133 45 HOH HOH A . +E 4 HOH 17 134 47 HOH HOH A . +E 4 HOH 18 135 52 HOH HOH A . +E 4 HOH 19 136 55 HOH HOH A . +E 4 HOH 20 137 60 HOH HOH A . +E 4 HOH 21 138 62 HOH HOH A . +E 4 HOH 22 139 65 HOH HOH A . +E 4 HOH 23 140 71 HOH HOH A . +E 4 HOH 24 141 75 HOH HOH A . +E 4 HOH 25 142 80 HOH HOH A . +F 4 HOH 1 502 2 HOH HOH B . +F 4 HOH 2 503 3 HOH HOH B . +F 4 HOH 3 504 4 HOH HOH B . +F 4 HOH 4 505 5 HOH HOH B . +F 4 HOH 5 506 7 HOH HOH B . +F 4 HOH 6 507 8 HOH HOH B . +F 4 HOH 7 508 9 HOH HOH B . +F 4 HOH 8 509 10 HOH HOH B . +F 4 HOH 9 510 12 HOH HOH B . +F 4 HOH 10 511 13 HOH HOH B . +F 4 HOH 11 512 15 HOH HOH B . +F 4 HOH 12 513 18 HOH HOH B . +F 4 HOH 13 514 20 HOH HOH B . +F 4 HOH 14 515 21 HOH HOH B . +F 4 HOH 15 516 22 HOH HOH B . +F 4 HOH 16 517 24 HOH HOH B . +F 4 HOH 17 518 25 HOH HOH B . +F 4 HOH 18 519 26 HOH HOH B . +F 4 HOH 19 520 27 HOH HOH B . +F 4 HOH 20 521 29 HOH HOH B . +F 4 HOH 21 522 30 HOH HOH B . +F 4 HOH 22 523 32 HOH HOH B . +F 4 HOH 23 524 33 HOH HOH B . +F 4 HOH 24 525 34 HOH HOH B . +F 4 HOH 25 526 35 HOH HOH B . +F 4 HOH 26 527 36 HOH HOH B . +F 4 HOH 27 528 39 HOH HOH B . +F 4 HOH 28 529 40 HOH HOH B . +F 4 HOH 29 530 42 HOH HOH B . +F 4 HOH 30 531 46 HOH HOH B . +F 4 HOH 31 532 48 HOH HOH B . +F 4 HOH 32 533 49 HOH HOH B . +F 4 HOH 33 534 50 HOH HOH B . +F 4 HOH 34 535 51 HOH HOH B . +F 4 HOH 35 536 53 HOH HOH B . +F 4 HOH 36 537 54 HOH HOH B . +F 4 HOH 37 538 56 HOH HOH B . +F 4 HOH 38 539 57 HOH HOH B . +F 4 HOH 39 540 58 HOH HOH B . +F 4 HOH 40 541 59 HOH HOH B . +F 4 HOH 41 542 61 HOH HOH B . +F 4 HOH 42 543 63 HOH HOH B . +F 4 HOH 43 544 64 HOH HOH B . +F 4 HOH 44 545 66 HOH HOH B . +F 4 HOH 45 546 67 HOH HOH B . +F 4 HOH 46 547 68 HOH HOH B . +F 4 HOH 47 548 69 HOH HOH B . +F 4 HOH 48 549 70 HOH HOH B . +F 4 HOH 49 550 72 HOH HOH B . +F 4 HOH 50 551 73 HOH HOH B . +F 4 HOH 51 552 74 HOH HOH B . +F 4 HOH 52 553 76 HOH HOH B . +F 4 HOH 53 554 77 HOH HOH B . +F 4 HOH 54 555 78 HOH HOH B . +F 4 HOH 55 556 79 HOH HOH B . +F 4 HOH 56 557 81 HOH HOH B . +F 4 HOH 57 558 82 HOH HOH B . +F 4 HOH 58 559 83 HOH HOH B . +F 4 HOH 59 560 84 HOH HOH B . +F 4 HOH 60 561 85 HOH HOH B . +# +loop_ +_pdbx_prerelease_seq.entity_id +_pdbx_prerelease_seq.seq_one_letter_code +1 +;AAVTQSPRNKVAVTGEKVTLSCQQTNNHNNMYWYRQDTGHGLRLIHYSYGAGSTEKGDIPDGYKASRPSQEQFSLILESA +TPSQTSVYFCASGGGGTLYFGAGTRLSVL +; +2 +;ESQPDPMPDDLHKSSEFTGTMGNMKYLYDDHYVSATKVKSVDKFLAHDLIYNISDKKLKNYDKVKTELLNEDLAKKYKDE +VVDVYGSNYYVNCYFSSKDNVWWHGKTCMYGGITKHEGNHFDNGNLQNVLVRVYENKRNTISFEVQTDKKSVTAQELDIK +ARNFLINKKNLYEFNSSPYETGYIKFIENNGNTFWYDMMPAPGDKFDQSKYLMMYNDNKTVDSKSVKIEVHLTTKNG +; +# +loop_ +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 O B SER 223 ? ? N B SER 225 ? ? 2.10 +2 1 O B LEU 171 ? ? OG B SER 177 ? ? 2.19 +# +loop_ +_pdbx_validate_rmsd_bond.id +_pdbx_validate_rmsd_bond.PDB_model_num +_pdbx_validate_rmsd_bond.auth_atom_id_1 +_pdbx_validate_rmsd_bond.auth_asym_id_1 +_pdbx_validate_rmsd_bond.auth_comp_id_1 +_pdbx_validate_rmsd_bond.auth_seq_id_1 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 +_pdbx_validate_rmsd_bond.label_alt_id_1 +_pdbx_validate_rmsd_bond.auth_atom_id_2 +_pdbx_validate_rmsd_bond.auth_asym_id_2 +_pdbx_validate_rmsd_bond.auth_comp_id_2 +_pdbx_validate_rmsd_bond.auth_seq_id_2 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 +_pdbx_validate_rmsd_bond.label_alt_id_2 +_pdbx_validate_rmsd_bond.bond_deviation +1 1 C A GLY 63 ? ? N A TYR 65 ? ? 0.261 +2 1 CB B VAL 38 ? ? CG2 B VAL 38 ? ? 0.159 +3 1 CD1 B TYR 90 ? ? CE1 B TYR 90 ? ? 0.154 +4 1 CB B CYS 108 ? ? SG B CYS 108 ? ? 0.105 +5 1 CG B TYR 179 ? ? CD2 B TYR 179 ? ? 0.082 +6 1 CB B TYR 211 ? ? CG B TYR 211 ? ? 0.106 +7 1 CD B LYS 219 ? ? CE B LYS 219 ? ? 0.173 +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_deviation +1 1 CD B LYS 160 ? ? CE B LYS 160 ? ? NZ B LYS 160 ? ? 14.1 +2 1 NE B ARG 162 ? ? CZ B ARG 162 ? ? NH2 B ARG 162 ? ? 3.1 +3 1 C B SER 177 ? ? N B PRO 178 ? ? CA B PRO 178 ? ? 9.2 +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 ALA A 3 ? -17.76 -87.97 +2 1 GLU A 17 ? -46.35 156.83 +3 1 THR A 26 ? -140.73 -11.39 +4 1 ASN A 28 ? 38.73 70.91 +5 1 THR A 39 ? -35.57 95.42 +6 1 HIS A 41 ? -130.08 -131.21 +7 1 ILE A 60 ? -101.30 55.40 +8 1 ASP A 62 ? -31.69 132.25 +9 1 SER A 71 ? -176.45 122.12 +10 1 GLN A 72 ? -10.18 -45.37 +11 1 GLU A 80 ? -76.30 -73.08 +12 1 GLN A 86 ? -63.55 11.10 +13 1 SER A 88 ? -172.08 -153.45 +14 1 LEU A 100 ? -164.44 117.59 +15 1 PRO B 8 ? -29.10 -72.62 +16 1 MET B 21 ? -55.03 6.75 +17 1 LYS B 37 ? 58.33 79.06 +18 1 SER B 40 ? -42.98 153.02 +19 1 ASP B 42 ? 179.36 -160.55 +20 1 LYS B 43 ? 176.07 144.25 +21 1 PHE B 44 ? -102.92 -89.31 +22 1 ALA B 46 ? -56.77 16.78 +23 1 HIS B 47 ? -162.73 32.09 +24 1 ASN B 52 ? -115.19 75.45 +25 1 LEU B 58 ? -112.12 -112.91 +26 1 LYS B 59 ? -168.17 22.92 +27 1 LYS B 76 ? -32.17 -32.28 +28 1 TYR B 85 ? -161.74 101.83 +29 1 TYR B 90 ? -133.65 -59.32 +30 1 VAL B 91 ? -47.17 109.63 +31 1 ASN B 92 ? 79.24 36.09 +32 1 PHE B 95 ? -145.61 21.94 +33 1 SER B 96 ? -156.32 -142.10 +34 1 TRP B 103 ? -139.40 -81.24 +35 1 HIS B 104 ? 112.76 156.86 +36 1 MET B 109 ? -169.30 -160.19 +37 1 ASN B 119 ? -140.95 -16.61 +38 1 ASP B 122 ? -27.07 -79.71 +39 1 LYS B 137 ? 74.52 30.58 +40 1 ILE B 166 ? -59.11 -70.69 +41 1 ASN B 167 ? -50.50 -6.64 +42 1 LYS B 168 ? -142.62 -17.93 +43 1 ASN B 170 ? 36.28 52.90 +44 1 SER B 176 ? -179.19 -154.69 +45 1 ASN B 189 ? -30.53 -39.03 +46 1 PRO B 200 ? -44.78 172.58 +47 1 SER B 209 ? -34.48 -87.49 +48 1 LYS B 210 ? -34.81 -21.19 +49 1 ASN B 218 ? 31.13 36.46 +50 1 SER B 223 ? -38.65 -84.58 +51 1 LYS B 224 ? -25.16 -12.45 +52 1 SER B 225 ? -131.81 -56.18 +53 1 VAL B 226 ? -31.89 145.22 +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +3 'SULFATE ION' SO4 +4 water HOH +# diff --git a/main.nf b/main.nf new file mode 100644 index 0000000..0f2eec3 --- /dev/null +++ b/main.nf @@ -0,0 +1,74 @@ +#!/usr/bin/env nextflow + +nextflow.enable.dsl=2 + +// Default parameters +params.pdb = 's3://omic/eureka/prodigy/input/*.pdb' +params.outdir = 's3://omic/eureka/prodigy/output' +params.distance_cutoff = 5.5 +params.acc_threshold = 0.05 +params.temperature = 25.0 +params.selection = '' +params.contact_list = false +params.pymol_selection = false +params.quiet = false + +// ============================================================================= +// Process: PRODIGY +// Predicts binding affinity using intermolecular contacts +// ============================================================================= + +process PRODIGY { + container 'harbor.cluster.omic.ai/omic/prodigy:latest' + publishDir params.outdir, mode: 'copy' + stageInMode 'copy' + + input: + path pdb + + output: + path "${pdb.baseName}_prodigy.txt", emit: results + path "${pdb.baseName}_contacts.txt", optional: true, emit: contacts + path "${pdb.baseName}_interface.pml", optional: true, emit: pymol + + script: + """ + prodigy \\ + ${pdb} \\ + --distance-cutoff ${params.distance_cutoff} \\ + --acc-threshold ${params.acc_threshold} \\ + --temperature ${params.temperature} \\ + ${params.selection ? '--selection ' + params.selection : ''} \\ + ${params.contact_list ? '--contact_list' : ''} \\ + ${params.pymol_selection ? '--pymol_selection' : ''} \\ + ${params.quiet ? '--quiet' : ''} \\ + 2>&1 | tee ${pdb.baseName}_prodigy.txt + + # Rename contact list file if generated + if [ -f "${pdb.baseName}.contacts" ]; then + mv ${pdb.baseName}.contacts ${pdb.baseName}_contacts.txt + fi + + # Rename PyMOL script if generated + if [ -f "${pdb.baseName}.pml" ]; then + mv ${pdb.baseName}.pml ${pdb.baseName}_interface.pml + fi + """ +} + +// ============================================================================= +// Workflow +// ============================================================================= + +workflow { + // Validate input + if (!params.pdb) { + error "ERROR: Please provide input PDB file(s) using --pdb parameter" + } + + // Create input channel + pdb_ch = Channel.fromPath(params.pdb, checkIfExists: true) + + // Run PRODIGY + PRODIGY(pdb_ch) +} diff --git a/nextflow.config b/nextflow.config new file mode 100644 index 0000000..8d129c6 --- /dev/null +++ b/nextflow.config @@ -0,0 +1,71 @@ +// ============================================================================= +// PRODIGY Nextflow Pipeline Configuration +// Protein binding affinity prediction from structural data +// ============================================================================= + +// Manifest for Nextflow metadata +manifest { + name = 'PRODIGY-Nextflow' + author = 'Olamide' + homePage = 'https://trs-gitea.cluster.omic.ai/omic/prodigy' + description = 'Nextflow pipeline for PRODIGY - Protein binding affinity prediction based on intermolecular contacts' + mainScript = 'main.nf' + version = '2.4.0' +} + +// Global default parameters +params { + pdb = 's3://omic/eureka/prodigy/input/*.pdb' + outdir = 's3://omic/eureka/prodigy/output' + distance_cutoff = 5.5 + acc_threshold = 0.05 + temperature = 25.0 + selection = '' + contact_list = false + pymol_selection = false + quiet = false +} + +// Container configurations +docker { + enabled = true + runOptions = '-u $(id -u):$(id -g)' +} + +// Process configurations +process { + cpus = 1 + memory = '4 GB' + container = 'harbor.cluster.omic.ai/omic/prodigy:latest' +} + +// Execution configurations +executor { + $local { + cpus = 4 + memory = '8 GB' + } +} + +// Profiles for different execution environments +profiles { + standard { + docker.enabled = true + } + + k8s { + docker.enabled = true + process.container = 'harbor.cluster.omic.ai/omic/prodigy:latest' + } + + k8s_gpu { + docker.enabled = true + process.container = 'harbor.cluster.omic.ai/omic/prodigy:latest' + } + + singularity { + singularity.enabled = true + singularity.autoMounts = true + docker.enabled = false + } +} diff --git a/params.json b/params.json new file mode 100644 index 0000000..23d7947 --- /dev/null +++ b/params.json @@ -0,0 +1,157 @@ +{ + "params": { + "pdb": { + "type": "file", + "description": "Path to input PDB or mmCIF structure file(s) for binding affinity prediction", + "default": "s3://omic/eureka/prodigy/input/*.pdb", + "required": true, + "pipeline_io": "input", + "var_name": "params.pdb", + "examples": [ + "s3://omic/eureka/prodigy/input/3bzd.pdb", + "s3://omic/eureka/prodigy/input/*.pdb" + ], + "pattern": ".*\\.(pdb|cif)$", + "enum": [], + "validation": {}, + "notes": "Input protein-protein complex structure in PDB or mmCIF format. Can be a single file or glob pattern for batch processing." + }, + "outdir": { + "type": "folder", + "description": "Directory for PRODIGY prediction results", + "default": "s3://omic/eureka/prodigy/output", + "required": true, + "pipeline_io": "output", + "var_name": "params.outdir", + "examples": [ + "s3://omic/eureka/prodigy/output", + "s3://omic/eureka/prodigy/custom_output" + ], + "pattern": ".*", + "enum": [], + "validation": {}, + "notes": "Directory where prediction results will be stored. Created if it does not exist." + }, + "distance_cutoff": { + "type": "float", + "description": "Distance cutoff (Angstrom) for calculating intermolecular contacts", + "default": 5.5, + "required": false, + "pipeline_io": "parameter", + "var_name": "params.distance_cutoff", + "examples": [ + 5.5, + 4.0, + 6.0 + ], + "pattern": null, + "enum": [], + "validation": { + "min": 1.0, + "max": 20.0 + }, + "notes": "Default value of 5.5 Angstrom was optimized in Vangone & Bonvin (2015) eLife. This threshold includes different non-bonded interactions including salt bridges." + }, + "acc_threshold": { + "type": "float", + "description": "Accessibility threshold for buried surface area (BSA) analysis", + "default": 0.05, + "required": false, + "pipeline_io": "parameter", + "var_name": "params.acc_threshold", + "examples": [ + 0.05, + 0.1 + ], + "pattern": null, + "enum": [], + "validation": { + "min": 0.0, + "max": 1.0 + }, + "notes": "Relative accessibility threshold used to identify surface residues for non-interacting surface (NIS) calculations." + }, + "temperature": { + "type": "float", + "description": "Temperature (Celsius) for dissociation constant (Kd) prediction", + "default": 25.0, + "required": false, + "pipeline_io": "parameter", + "var_name": "params.temperature", + "examples": [ + 25.0, + 37.0, + 4.0 + ], + "pattern": null, + "enum": [], + "validation": { + "min": -273.15, + "max": 100.0 + }, + "notes": "Temperature used to convert predicted binding free energy (deltaG) to dissociation constant (Kd)." + }, + "selection": { + "type": "string", + "description": "Chain selection for interface calculation", + "default": "", + "required": false, + "pipeline_io": "parameter", + "var_name": "params.selection", + "examples": [ + "A B", + "A,B C", + "H,L A" + ], + "pattern": null, + "enum": [], + "validation": {}, + "notes": "Specify chains to consider for binding affinity calculation. Format: 'A B' calculates contacts between chains A and B. 'A,B C' treats chains A and B as one molecule interacting with chain C. Useful for antibody-antigen complexes where heavy and light chains should be grouped." + }, + "contact_list": { + "type": "boolean", + "description": "Output list of intermolecular contacts", + "default": false, + "required": false, + "pipeline_io": "parameter", + "var_name": "params.contact_list", + "examples": [ + true, + false + ], + "enum": [true, false], + "validation": {}, + "notes": "When enabled, outputs a detailed list of all residue-residue contacts at the interface." + }, + "pymol_selection": { + "type": "boolean", + "description": "Output PyMOL script to visualize interface", + "default": false, + "required": false, + "pipeline_io": "parameter", + "var_name": "params.pymol_selection", + "examples": [ + true, + false + ], + "enum": [true, false], + "validation": {}, + "notes": "When enabled, generates a PyMOL script (.pml) to highlight interface residues for visualization." + }, + "quiet": { + "type": "boolean", + "description": "Output only predicted affinity values", + "default": false, + "required": false, + "pipeline_io": "parameter", + "var_name": "params.quiet", + "examples": [ + true, + false + ], + "enum": [true, false], + "validation": {}, + "notes": "When enabled, outputs only the predicted binding affinity value without detailed analysis. Useful for batch processing and downstream parsing." + } + } +} diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..a67caff --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,45 @@ +[project] +name = "prodigy-prot" +license = "Apache-2.0" +version = "2.4.0" +description = "PROtein binDIng enerGY prediction" +authors = [ + { name = "Anna Vangone" }, + { name = "Joao Rodrigues" }, + { name = "Joerg Schaarschmidt" }, +] +maintainers = [{ name = "BonvinLab", email = "bonvinlab.support@uu.nl" }] +readme = "README.md" +classifiers = [ + "Development Status :: 5 - Production/Stable", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", + "Topic :: Scientific/Engineering :: Chemistry", + "Topic :: Scientific/Engineering :: Bio-Informatics", +] + +dependencies = ["biopython>=1.80", "freesasa>=2.2.1", "numpy>=2"] + +[project.optional-dependencies] +dev = ["pytest", "coverage", "hypothesis", "pytest-cov", "mypy"] + +[project.scripts] +prodigy = "prodigy_prot.cli:main" + +[tool.setuptools] +include-package-data = true +packages = ["src"] + +[tool.pytest.ini_options] +pythonpath = ["src"] +markers = ["integration: marks tests as integration tests"] + +[tool.mypy] +disable_error_code = ["import-not-found"] + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/src/prodigy_prot/__init__.py b/src/prodigy_prot/__init__.py new file mode 100644 index 0000000..e27d2bd --- /dev/null +++ b/src/prodigy_prot/__init__.py @@ -0,0 +1,3 @@ +from pathlib import Path + +NACCESS_CONFIG = Path(Path(__file__).parents[0], "data/naccess.config") diff --git a/src/prodigy_prot/cli.py b/src/prodigy_prot/cli.py new file mode 100644 index 0000000..f4f7c93 --- /dev/null +++ b/src/prodigy_prot/cli.py @@ -0,0 +1,199 @@ +""" +Binding affinity predictor based on Intermolecular Contacts (ICs). +""" + +import argparse +import logging +import sys +from argparse import RawTextHelpFormatter +from concurrent.futures import ProcessPoolExecutor, as_completed +from io import StringIO +from pathlib import Path + +from Bio.PDB.Model import Model + +from prodigy_prot.modules.parsers import parse_structure +from prodigy_prot.modules.prodigy import Prodigy + +# setup logging +logging.basicConfig(level=logging.INFO, stream=sys.stdout, format="%(message)s") +log = logging.getLogger("Prodigy") + + +ap = argparse.ArgumentParser(description=__doc__, formatter_class=RawTextHelpFormatter) +ap.add_argument( + "input_path", + help="Path to either: \n- Structure in PDB or mmCIF format\n- Directory containing structure files", +) +ap.add_argument( + "--distance-cutoff", + type=float, + default=5.5, + help="Distance cutoff to calculate ICs", +) +ap.add_argument( + "--acc-threshold", + type=float, + default=0.05, + help="Accessibility threshold for BSA analysis", +) +ap.add_argument( + "--temperature", + type=float, + default=25.0, + help="Temperature (C) for Kd prediction", +) +ap.add_argument("--contact_list", action="store_true", help="Output a list of contacts") +ap.add_argument( + "--pymol_selection", + action="store_true", + help="Output a script to highlight the interface (pymol)", +) +ap.add_argument( + "-q", + "--quiet", + action="store_true", + help="Outputs only the predicted affinity value", +) +ap.add_argument( + "-s", + "--showall", + action="store_true", + help="Outputs all original prodigy features but BSA (mutually exclusive with `-q`)", +) +ap.add_argument( + "-np", + "--number-of-processors", + type=int, + action="store", + help="Number of processors to use (default: 1)", + default=1, +) +_co_help = """ +By default, all intermolecular contacts are taken into consideration, +a molecule being defined as an isolated group of amino acids sharing +a common chain identifier. In specific cases, for example +antibody-antigen complexes, some chains should be considered as a +single molecule. + +Use the --selection option to provide collections of chains that should +be considered for the calculation. Separate by a space the chains that +are to be considered _different_ molecules. Use commas to include multiple +chains as part of a single group: + +--selection A B => Contacts calculated (only) between chains A and B. +--selection A,B C => Contacts calculated (only) between \ + chains A and C; and B and C. +--selection A B C => Contacts calculated (only) between \ + chains A and B; B and C; and A and C. +""" +sel_opt = ap.add_argument_group("Selection Options", description=_co_help) +sel_opt.add_argument("--selection", nargs="+", metavar=("A B", "A,B C")) + + +def main(): + args = ap.parse_args() + log.setLevel(logging.ERROR if args.quiet else logging.INFO) + + if args.quiet and args.showall: + log.error("Error: --quiet (-q) and --showall (-s) are mutually exclusive arguments") + sys.exit(1) + log.setLevel(logging.ERROR if args.quiet else logging.INFO) + + struct_path = Path(args.input_path) + + input_list = [] + if struct_path.is_file(): + input_list.append(struct_path) + + elif struct_path.is_dir(): + for input_f in struct_path.glob("*"): + if Path(input_f).suffix in [".pdb", ".cif", ".ent"]: + input_list.append(input_f) + + elif not struct_path.exists(): + log.error(f"File {struct_path} does not exist") + sys.exit(1) + + else: + log.error(f"Input path {struct_path} is neither a valid file nor a directory") + sys.exit(1) + + # Collect all tasks + tasks = [] + for input_f in input_list: + models, _, _ = parse_structure(str(input_f)) + struct_path = Path(input_f) + + for model in models: + identifier = f"{struct_path.stem}_model{model.id}" + tasks.append((model, identifier, args, struct_path)) + + # Execute in parallel + total_tasks = len(tasks) + if total_tasks == 0: + log.error("No valid structures found") + sys.exit(1) + max_workers = min(args.number_of_processors, total_tasks) + log.info(f"[+] Executing {total_tasks} task(s) in total") + if max_workers != args.number_of_processors: + log.info("[+] Adjusting number of processors based on number of tasks") + log.info( + f"[+] Using {max_workers} processor(s) instead of {args.number_of_processors}" + ) + + # Execute and collect results + results = [] + with ProcessPoolExecutor(max_workers=max_workers) as executor: + futures = [executor.submit(process_model, *task) for task in tasks] + for future in as_completed(futures): + try: + result = future.result() + results.append(result) + except Exception as e: + log.error(f"Error processing model: {e}") + + # Sort by identifier, then model.id + results.sort(key=lambda x: (x[0], x[1])) + # Print all outputs sequentially + for identifier, _, output in results: + print(output, end="") + + +def process_model(model: Model, identifier: str, args: argparse.Namespace, struct_path): + """Process a single model""" + # Capture stdout + output_buffer = StringIO() + + old_stdout = sys.stdout + sys.stdout = output_buffer + try: + if not args.quiet: + print("#" * 42) + print(f"[+] Processing structure {identifier}") + prodigy = Prodigy( + model=model, + name=identifier, + selection=args.selection, + temp=args.temperature, + ) + prodigy.predict( + distance_cutoff=args.distance_cutoff, acc_threshold=args.acc_threshold + ) + prodigy.print_prediction(quiet=args.quiet, showall=args.showall) + finally: + sys.stdout = old_stdout + + if args.contact_list: + contact_list_f = struct_path.with_suffix(".ic") + prodigy.print_contacts(outfile=str(contact_list_f)) + + if args.pymol_selection: + pymol_script_f = struct_path.with_suffix(".pml") + prodigy.print_pymol_script(outfile=str(pymol_script_f)) + + return identifier, model.id, output_buffer.getvalue() + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/src/prodigy_prot/data/naccess.config b/src/prodigy_prot/data/naccess.config new file mode 100644 index 0000000..646f4ca --- /dev/null +++ b/src/prodigy_prot/data/naccess.config @@ -0,0 +1,256 @@ +# Contributed by João Rodrigues + +name: NACCESS + +types: +C_ALI 1.87 apolar +C_CAR 1.76 apolar +C_NUC 1.80 apolar +N_AMN 1.50 polar +N_AMD 1.65 polar +N_NUC 1.60 polar +O 1.40 polar +S 1.85 apolar +SE 1.80 apolar +P 1.90 apolar + +atoms: +ANY C C_CAR +ANY O O +ANY CA C_ALI +ANY N N_AMD +ANY CB C_ALI +ANY OXT O +# nucleic acid +ANY P P +ANY OP1 O +ANY OP2 O +ANY OP3 O +ANY O5' O +ANY O4' O +ANY O3' O +ANY O2' O +ANY C5' C_NUC +ANY C4' C_NUC +ANY C3' C_NUC +ANY C2' C_NUC +ANY C1' C_NUC + +ALA CB C_ALI # included so that RSA values will be generated + +ARG CG C_ALI +ARG CD C_ALI +ARG NE N_AMD +ARG CZ C_CAR +ARG NH1 N_AMD +ARG NH2 N_AMD + +ASN CG C_CAR +ASN OD1 O +ASN ND2 N_AMD + +ASP CG C_CAR +ASP OD1 O +ASP OD2 O + +CYS SG S + +GLN CG C_ALI +GLN CD C_CAR +GLN OE1 O +GLN NE2 N_AMD + +GLU CG C_ALI +GLU CD C_CAR +GLU OE1 O +GLU OE2 O + +GLY CA C_ALI # included so that RSA values will be generated + +HIS CG C_CAR +HIS ND1 N_AMD +HIS CD2 C_CAR +HIS NE2 N_AMD +HIS CE1 C_CAR + +ILE CG1 C_ALI +ILE CG2 C_ALI +ILE CD1 C_ALI + +LEU CG C_ALI +LEU CD1 C_ALI +LEU CD2 C_ALI + +LYS CG C_ALI +LYS CD C_ALI +LYS CE C_ALI +LYS NZ N_AMN + +MET CG C_ALI +MET SD S +MET CE C_ALI + +PHE CG C_CAR +PHE CD1 C_CAR +PHE CD2 C_CAR +PHE CE1 C_CAR +PHE CE2 C_CAR +PHE CZ C_CAR + +PRO CG C_ALI +PRO CD C_ALI + +SEC SE SE + +SER OG O + +THR OG1 O +THR CG2 C_ALI + +TRP CG C_CAR +TRP CD1 C_CAR +TRP CD2 C_CAR +TRP NE1 N_AMD +TRP CE2 C_CAR +TRP CE3 C_CAR +TRP CZ2 C_CAR +TRP CZ3 C_CAR +TRP CH2 C_CAR + +TYR CG C_CAR +TYR CD1 C_CAR +TYR CD2 C_CAR +TYR CE1 C_CAR +TYR CE2 C_CAR +TYR CZ C_CAR +TYR OH O + +VAL CG1 C_ALI +VAL CG2 C_ALI + +A N9 N_NUC +A C8 C_NUC +A N7 N_NUC +A C5 C_NUC +A C6 C_NUC +A N6 N_NUC +A N1 N_NUC +A C2 C_NUC +A N3 N_NUC +A C4 C_NUC + +C N1 N_NUC +C C2 C_NUC +C O2 O +C N3 N_NUC +C C4 C_NUC +C N4 N_NUC +C C5 C_NUC +C C6 C_NUC + +G N9 N_NUC +G C8 C_NUC +G N7 N_NUC +G C5 C_NUC +G C6 C_NUC +G O6 O +G N1 N_NUC +G C2 C_NUC +G N2 N_NUC +G N3 N_NUC +G C4 C_NUC + +I N9 N_NUC +I C8 C_NUC +I N7 N_NUC +I C5 C_NUC +I C6 C_NUC +I O6 O +I N1 N_NUC +I C2 C_NUC +I N3 N_NUC +I C4 C_NUC + +T N1 N_NUC +T C2 C_NUC +T O2 O +T N3 N_NUC +T C4 C_NUC +T O4 O +T C5 C_NUC +T C7 C_NUC +T C6 C_NUC + +U N1 N_NUC +U C2 C_NUC +U O2 O +U N3 N_NUC +U C4 C_NUC +U O4 O +U C5 C_NUC +U C6 C_NUC + +DA N9 N_NUC +DA C8 C_NUC +DA N7 N_NUC +DA C5 C_NUC +DA C6 C_NUC +DA N6 N_NUC +DA N1 N_NUC +DA C2 C_NUC +DA N3 N_NUC +DA C4 C_NUC + +DC N1 N_NUC +DC C2 C_NUC +DC O2 O +DC N3 N_NUC +DC C4 C_NUC +DC N4 N_NUC +DC C5 C_NUC +DC C6 C_NUC + +DG N9 N_NUC +DG C8 C_NUC +DG N7 N_NUC +DG C5 C_NUC +DG C6 C_NUC +DG O6 O +DG N1 N_NUC +DG C2 C_NUC +DG N2 N_NUC +DG N3 N_NUC +DG C4 C_NUC + +DI N9 N_NUC +DI C8 C_NUC +DI N7 N_NUC +DI C5 C_NUC +DI C6 C_NUC +DI O6 O +DI N1 N_NUC +DI C2 C_NUC +DI N3 N_NUC +DI C4 C_NUC + +DT N1 N_NUC +DT C2 C_NUC +DT O2 O +DT N3 N_NUC +DT C4 C_NUC +DT O4 O +DT C5 C_NUC +DT C7 C_NUC +DT C6 C_NUC + +DU N1 N_NUC +DU C2 C_NUC +DU O2 O +DU N3 N_NUC +DU C4 C_NUC +DU O4 O +DU C5 C_NUC +DU C6 C_NUC + + + diff --git a/src/prodigy_prot/modules/__init__.py b/src/prodigy_prot/modules/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/src/prodigy_prot/modules/aa_properties.py b/src/prodigy_prot/modules/aa_properties.py new file mode 100644 index 0000000..7e66433 --- /dev/null +++ b/src/prodigy_prot/modules/aa_properties.py @@ -0,0 +1,148 @@ +""" +Generic properties of amino acids required for the binding affinity +prediction methods. +""" + +aa_character_ic: dict[str, str] = { + "ALA": "A", + "CYS": "A", # ? + "GLU": "C", + "ASP": "C", + "GLY": "A", + "PHE": "A", + "ILE": "A", + "HIS": "C", + "LYS": "C", + "MET": "A", + "LEU": "A", + "ASN": "P", + "GLN": "P", + "PRO": "A", + "SER": "P", + "ARG": "C", + "THR": "P", + "TRP": "A", + "VAL": "A", + "TYR": "A", +} + +aa_character_protorp: dict[str, str] = { + "ALA": "A", + "CYS": "P", + "GLU": "C", + "ASP": "C", + "GLY": "A", + "PHE": "A", + "ILE": "A", + "HIS": "P", + "LYS": "C", + "MET": "A", + "LEU": "A", + "ASN": "P", + "GLN": "P", + "PRO": "A", + "SER": "P", + "ARG": "C", + "THR": "P", + "TRP": "P", + "VAL": "A", + "TYR": "P", +} + +# Taken from pre-original prodigy code +# B for hydrophoBic +# Y for hydrophiLic +aa_character_hydro: dict[str, str] = { + "ALA": "B", #+ + "CYS": "B", #+ + "GLU": "L", #+ + "ASP": "L", #+ + "GLY": "L", # Glycine was B in my initial classification + "PHE": "B", #+ + "ILE": "B", #+ + "HIS": "L", #+ + "LYS": "L", #+ + "MET": "B", #+ + "LEU": "B", #+ + "ASN": "L", #+ + "GLN": "L", #+ + "PRO": "L", # Proline was B my initial classification + "SER": "L", #+ + "ARG": "L", #+ + "THR": "L", #+ + "TRP": "L", #+ + "VAL": "B", #+ + "TYR": "L", #+ +} + +# Scaling factors for relative ASA +# Calculated using extended ALA-X-ALA peptides +# Taken from NACCESS +rel_asa: dict[str, dict[str, float]] = { + "total": { + "ALA": 107.95, + "CYS": 134.28, + "ASP": 140.39, + "GLU": 172.25, + "PHE": 199.48, + "GLY": 80.10, + "HIS": 182.88, + "ILE": 175.12, + "LYS": 200.81, + "LEU": 178.63, + "MET": 194.15, + "ASN": 143.94, + "PRO": 136.13, + "GLN": 178.50, + "ARG": 238.76, + "SER": 116.50, + "THR": 139.27, + "VAL": 151.44, + "TRP": 249.36, + "TYR": 212.76, + }, + "bb": { + "ALA": 38.54, + "CYS": 37.53, + "ASP": 37.70, + "GLU": 37.51, + "PHE": 35.37, + "GLY": 47.77, + "HIS": 35.80, + "ILE": 37.16, + "LYS": 37.51, + "LEU": 37.51, + "MET": 37.51, + "ASN": 37.70, + "PRO": 16.23, + "GLN": 37.51, + "ARG": 37.51, + "SER": 38.40, + "THR": 37.57, + "VAL": 37.16, + "TRP": 38.10, + "TYR": 35.38, + }, + "sc": { + "ALA": 69.41, + "CYS": 96.75, + "ASP": 102.69, + "GLU": 134.74, + "PHE": 164.11, + "GLY": 32.33, + "HIS": 147.08, + "ILE": 137.96, + "LYS": 163.30, + "LEU": 141.12, + "MET": 156.64, + "ASN": 106.24, + "PRO": 119.90, + "GLN": 140.99, + "ARG": 201.25, + "SER": 78.11, + "THR": 101.70, + "VAL": 114.28, + "TRP": 211.26, + "TYR": 177.38, + }, +} diff --git a/src/prodigy_prot/modules/freesasa_tools.py b/src/prodigy_prot/modules/freesasa_tools.py new file mode 100644 index 0000000..ad17a57 --- /dev/null +++ b/src/prodigy_prot/modules/freesasa_tools.py @@ -0,0 +1,71 @@ +""" +Functions to execute freesasa and parse its output. +""" + +import os + +import freesasa +from Bio.PDB.Model import Model +from Bio.PDB.Structure import Structure +from freesasa import Classifier, calc, structureFromBioPDB + +from prodigy_prot import NACCESS_CONFIG +from prodigy_prot.modules.aa_properties import rel_asa + +freesasa.setVerbosity(freesasa.nowarnings) + + +def execute_freesasa_api(model: Model) -> tuple[dict, dict]: + """ + Calls freesasa using its Python API and returns + per-residue accessibilities. + """ + + asa_data = {} + rsa_data: dict[tuple[str, int, str], float] = {} + _rsa: dict = rel_asa["total"] + + classifier = Classifier(str(NACCESS_CONFIG)) + + # NOTE: `structureFromBioPDB` requires a Structure object + # so here build one from a model + s = Structure(model.id) + s.add(model) + + try: + struct = structureFromBioPDB( + s, + classifier, + ) + result = calc(struct) + except AssertionError as e: + error_message = "" + os.linesep + error_message += "[!] Error when running freesasa:" + os.linesep + error_message += f"[!] {e}" + os.linesep + error_message += ( + "[!] Make sure the atom names in your PDB file match" + " the canonical naming and belong " + "to default residues" + os.linesep + ) + print(error_message) + raise Exception(error_message) + + # iterate over all atoms to get SASA and residue name + for idx in range(struct.nAtoms()): + atname = struct.atomName(idx) + resname = struct.residueName(idx) + resid = struct.residueNumber(idx) + chain = struct.chainLabel(idx) + at_uid = (chain, resname, resid, atname) + res_uid = (chain, resname, resid) + + asa = result.atomArea(idx) + asa_data[at_uid] = asa + # add asa to residue + rsa_data[res_uid] = rsa_data.get(res_uid, 0) + asa + + # convert total asa ro relative asa + rsa_data.update( + (res_uid, asa / _rsa[res_uid[1]]) for res_uid, asa in rsa_data.items() + ) + return asa_data, rsa_data diff --git a/src/prodigy_prot/modules/models.py b/src/prodigy_prot/modules/models.py new file mode 100644 index 0000000..ce1ecf8 --- /dev/null +++ b/src/prodigy_prot/modules/models.py @@ -0,0 +1,41 @@ +""" +Models to predict binding affinity based on molecular properties. +""" + + +def IC_NIS( + ic_cc: float, + ic_ca: float, + ic_pp: float, + ic_pa: float, + p_nis_a: float, + p_nis_c: float, +) -> float: + """ + Calculates the predicted binding affinity value + based on the IC-NIS model. + """ + + return ( + -0.09459 * ic_cc + + -0.10007 * ic_ca + + 0.19577 * ic_pp + + -0.22671 * ic_pa + + 0.18681 * p_nis_a + + 0.13810 * p_nis_c + + -15.9433 + ) + + +def NIS(p_nis_c: float, p_nis_p: float, n_int_atoms: float) -> float: + """ + Calculates the predicted binding affinity value + based on the NIS model. + """ + + return ( + 0.0856851248873 * p_nis_p + + -0.0685254498746 * p_nis_c + + 0.0261591389985 * n_int_atoms + + 3.0124939659498 + ) diff --git a/src/prodigy_prot/modules/parsers.py b/src/prodigy_prot/modules/parsers.py new file mode 100644 index 0000000..525c2d2 --- /dev/null +++ b/src/prodigy_prot/modules/parsers.py @@ -0,0 +1,187 @@ +""" +Functions to read PDB/mmCIF files +""" + +import logging +import sys +import typing +import warnings +from pathlib import Path +from typing import Optional, Union + +from Bio.PDB.Atom import DisorderedAtom +from Bio.PDB.Chain import Chain +from Bio.PDB.MMCIFParser import MMCIFParser +from Bio.PDB.Model import Model +from Bio.PDB.PDBExceptions import PDBConstructionWarning +from Bio.PDB.PDBParser import PDBParser +from Bio.PDB.Polypeptide import PPBuilder, is_aa +from Bio.PDB.Structure import Structure + +warnings.filterwarnings("ignore", category=PDBConstructionWarning) +log = logging.getLogger("Prodigy") + + +def get_parser(input_f: Path) -> Union[PDBParser, MMCIFParser]: + if input_f.suffix == ".cif": + return MMCIFParser() + else: + return PDBParser() + + +def ignore(r): + return r.id[0][0] == "W" or r.id[0][0] == "H" + + +def validate_structure( + input_strcture_obj: Structure, + selection: Optional[list[str]] = None, + clean: bool = True, +) -> list[Model]: + + result: list[Model] = [] + for model in [m for m in input_strcture_obj.child_list]: + + # process selected chains + chains: list[Chain] = list(model.get_chains()) + chain_ids = set([c.id for c in chains]) + + if selection: + sel_chains = [] + # Match selected chain with structure + for sel in selection: + for c_str in sel.split(","): + sel_chains.append(c_str) + if c_str not in chain_ids: + raise ValueError( + f"Selected chain not present in provided structure: {c_str}" + ) + + # Remove unselected chains + def _ignore_helper(x) -> bool: + return x.id not in sel_chains + + for c in chains: + if _ignore_helper(c): + if c.parent is not None: + c.parent.detach_child(c.id) + + # Double occupancy check + for atom in list(model.get_atoms()): + if atom.is_disordered(): + atom = typing.cast(DisorderedAtom, atom) + residue = atom.parent + assert residue is not None + sel_at = atom.selected_child + assert sel_at is not None + sel_at.altloc = " " + sel_at.disordered_flag = 0 + residue.detach_child(atom.id) + residue.add(sel_at) + + # Insertion code check + for c in chains: + for residue in c.get_residues(): + if residue.get_id()[2] != " ": + c.detach_child(residue.id) + + if clean: + # Remove HETATMs and solvent + res_list = list(model.get_residues()) + + for res in res_list: + if ignore(res): + chain = res.parent + assert chain is not None + chain.detach_child(res.id) + elif not is_aa(res, standard=True): + raise ValueError( + "Unsupported non-standard amino acid found: {0}".format( + res.resname + ) + ) + + # Remove Hydrogens + atom_list = list(model.get_atoms()) + + def _ignore(x): + return x.element == "H" + + for atom in atom_list: + if _ignore(atom): + residue = atom.parent + assert residue is not None + residue.detach_child(atom.name) + + # Detect gaps and compare with no. of chains + pep_builder = PPBuilder() + peptides = pep_builder.build_peptides(model) + n_peptides = len(peptides) + + if n_peptides != len(chain_ids): + message = "[!] Structure contains gaps:\n" + for i_pp, pp in enumerate(peptides): + message += ( + "\t{1.parent.id} {1.resname}{1.id[1]} < Fragment {0} > " + "{2.parent.id} {2.resname}{2.id[1]}\n".format(i_pp, pp[0], pp[-1]) + ) + log.warning(message) + + result.append(model) + + return result + + +def parse_structure(path: str) -> tuple[list[Model], int, int]: + """Return a validated `Structure`, number of chains and number of residues""" + + extension = Path(path).suffix + supported_extensions = [".pdb", ".cif", ".ent"] + if extension not in supported_extensions: + log.error( + f"[!] Structure format '{extension}' is " + "not supported. Use '.pdb' or '.cif'." + ) + sys.exit(1) + + parser = get_parser(Path(path)) + structure_name = Path(path).stem + structure_path = Path(path) + try: + original_structure = parser.get_structure(structure_name, structure_path) + except Exception as e: + log.exception(e) + sys.exit(1) + + assert isinstance(original_structure, Structure) + + models: list[Model] = validate_structure(original_structure) + + # Get number of chains + chain_dict = {} + res_dict = {} + for model in models: + chain_dict.update({c.id: c for c in model.get_chains()}) + res_dict.update({r.id: r for r in model.get_residues()}) + + ## Make sure all models have the same chains + # Get chain sets for all models + chain_sets = [set(chain.id for chain in model.get_chains()) for model in models] + + # Check if all sets are identical + if not all(chain_set == chain_sets[0] for chain_set in chain_sets): + raise ValueError( + "Not all models have the same chains. Found chain sets: " + + ", ".join(str(s) for s in chain_sets) + ) + + res_sets = [set(res.id for res in model.get_residues()) for model in models] + + if not all(res_set == res_sets[0] for res_set in res_sets): + raise ValueError( + "Not all models have the same residues. Found residue sets: " + + ", ".join(str(s) for s in res_sets) + ) + + # structure, n_chains, n_res = parse_structure(path=str(struct_path)) + return (models, len(chain_sets[0]), len(res_sets[0])) diff --git a/src/prodigy_prot/modules/prodigy.py b/src/prodigy_prot/modules/prodigy.py new file mode 100644 index 0000000..3076371 --- /dev/null +++ b/src/prodigy_prot/modules/prodigy.py @@ -0,0 +1,301 @@ +import sys +from io import TextIOWrapper +from typing import Optional, TextIO, Union + +from Bio.PDB.Model import Model +from Bio.PDB.NeighborSearch import NeighborSearch +#from Bio.PDB.Structure import Structure + +from prodigy_prot.modules import aa_properties +from prodigy_prot.modules.freesasa_tools import execute_freesasa_api +from prodigy_prot.modules.models import IC_NIS +from prodigy_prot.modules.utils import dg_to_kd + + +def calculate_ic( + model: Model, d_cutoff: float = 5.5, selection: Optional[dict[str, int]] = None +) -> list: + """ + Calculates intermolecular contacts in a parsed struct object. + """ + atom_list = list(model.get_atoms()) + ns = NeighborSearch(atom_list) + all_list = ns.search_all(radius=d_cutoff, level="R") + + assert all_list is not None + + if selection: + _sd = selection + + def _chain(x): + return x.parent.id + + ic_list = [ + c + for c in all_list + if (_chain(c[0]) in _sd and _chain(c[1]) in _sd) + and (_sd[_chain(c[0])] != _sd[_chain(c[1])]) + ] + else: + ic_list = [c for c in all_list if c[0].parent.id != c[1].parent.id] + + if not ic_list: + raise ValueError("No contacts found for selection") + + ic_list.sort() + return ic_list + + +def analyse_contacts(contact_list: list) -> dict[str, float]: + """ + Enumerates and classifies contacts based on the chemical characteristics + of the participating amino acids. + """ + + bins = { + "AA": 0.0, + "PP": 0.0, + "CC": 0.0, + "AP": 0.0, + "CP": 0.0, + "AC": 0.0, + "LL": 0.0, + "BL": 0.0, + "BB": 0.0 + } + + _data = aa_properties.aa_character_ic + for res_i, res_j in contact_list: + i = _data.get(res_i.resname) + j = _data.get(res_j.resname) + if i is not None and j is not None: + contact_type = "".join(sorted((i, j))) + bins[contact_type] += 1 + + _data = aa_properties.aa_character_hydro + for res_i, res_j in contact_list: + i = _data.get(res_i.resname) + j = _data.get(res_j.resname) + if i is not None and j is not None: + contact_type = "".join(sorted((i, j))) + bins[contact_type] += 1 + + return bins + + +def analyse_nis(sasa_dict: dict, acc_threshold: float = 0.05) -> list[float]: + """ + Returns the percentages of apolar, polar, and charged + residues at the interface, according to an accessibility + criterion. + """ + + _data = aa_properties.aa_character_protorp + + def _char_to_index(x): + return {"A": 0, "C": 1, "P": 2}.get(x) + + count = [0, 0, 0] + + for res, rsa in sasa_dict.items(): + _, resn, _ = res + if rsa >= acc_threshold: + aa_character = _data[resn] + aa_index = _char_to_index(aa_character) + assert aa_index is not None + count[aa_index] += 1 + + percentages = [100.0 * x / sum(count) for x in count] + return percentages + + +class Prodigy: + # init parameters + def __init__( + self, + model: Model, + name: str = "", + selection: Optional[list[str]] = None, + temp: float = 25.0, + ): + self.temp = float(temp) + if selection is None: + self.selection = [chain.id for chain in model.get_chains()] + else: + self.selection = selection + self.model = model + self.name = name + self.ic_network: list = [] + self.bins: dict[str, float] = { + "CC": 0.0, + "CP": 0.0, + "AC": 0.0, + "PP": 0.0, + "AP": 0.0, + "AA": 0.0, + "LL": 0.0, + "BL": 0.0, + "BB": 0.0 + } + + self.nis_a = 0.0 + self.nis_c = 0.0 + self.nis_p = 0.0 + self.ba_val = 0.0 + self.kd_val = 0.0 + + def predict( + self, + temp: Optional[float] = None, + distance_cutoff: float = 5.5, + acc_threshold: float = 0.05, + ): + if temp is not None: + self.temp = temp + # Make selection dict from user option or PDB chains + selection_dict: dict[str, int] = {} + for igroup, group in enumerate(self.selection): + chains = group.split(",") + for chain in chains: + if chain in selection_dict: + errmsg = "Selections must be disjoint sets: " f"{chain} is repeated" + raise ValueError(errmsg) + selection_dict[chain] = igroup + + # Contacts + self.ic_network = calculate_ic( + self.model, d_cutoff=distance_cutoff, selection=selection_dict + ) + + self.bins = analyse_contacts(self.ic_network) + # SASA + _, cmplx_sasa = execute_freesasa_api(self.model) + self.nis_a, self.nis_c, self.nis_p = analyse_nis(cmplx_sasa, acc_threshold=acc_threshold) + + # Affinity Calculation + self.ba_val = IC_NIS( + self.bins["CC"], + self.bins["AC"], + self.bins["PP"], + self.bins["AP"], + self.nis_a, + self.nis_c, + ) + self.kd_val = dg_to_kd(self.ba_val, self.temp) + + def as_dict(self) -> dict: + return_dict = { + "model": self.model.id, + "selection": self.selection, + "temp": self.temp, + "ICs": len(self.ic_network), + "nis_a": self.nis_a, + "nis_c": self.nis_c, + "nis_p": self.nis_p, + "ba_val": self.ba_val, + "kd_val": self.kd_val, + } + return_dict.update(self.bins) + return return_dict + + def print_prediction(self, outfile: str = "", quiet: bool = False, showall: bool = False) -> None: + handle: Union[TextIOWrapper, TextIO] + if outfile: + handle = open(outfile, "w") + else: + handle = sys.stdout + + if quiet: + handle.write("{0}\t{1:8.3f}\n".format(self.name, self.ba_val)) + else: + # Collect output lines in order + lines = [] + lines.append(f"[+] No. of intermolecular contacts: {len(self.ic_network)}\n") + lines.append(f"[+] No. of Charged-Charged contacts: {self.bins['CC']}\n") + lines.append(f"[+] No. of Charged-Polar contacts: {self.bins['CP']}\n") + lines.append(f"[+] No. of Charged-Apolar contacts: {self.bins['AC']}\n") + lines.append(f"[+] No. of Polar-Polar contacts: {self.bins['PP']}\n") + lines.append(f"[+] No. of Apolar-Polar contacts: {self.bins['AP']}\n") + lines.append(f"[+] No. of Apolar-Apolar contacts: {self.bins['AA']}\n") + + if showall: + lines.append(f"[+] No. of hydrophiLic-hydrophiLic contacts: {self.bins['LL']}\n") + lines.append(f"[+] No. of hydrophoBic-hydrophiLic contacts: {self.bins['BL']}\n") + lines.append(f"[+] No. of hydrophoBic-hydrophoBic contacts: {self.bins['BB']}\n") + lines.append(f"[+] Percentage of Polar NIS residues: {self.nis_p:3.2f}\n") + + lines.append(f"[+] Percentage of Apolar NIS residues: {self.nis_a:3.2f}\n") + lines.append(f"[+] Percentage of Charged NIS residues: {self.nis_c:3.2f}\n") + lines.append(f"[++] predicted binding affinity (kcal.mol-1): {self.ba_val:8.1f}\n") + lines.append(f"[++] predicted dissociation constant (M) at {self.temp:.1f}˚C: {self.kd_val:8.1e}\n") + + handle.writelines(lines) + + if handle is not sys.stdout: + handle.close() + + def print_contacts(self, outfile: str = "") -> None: + handle: Union[TextIOWrapper, TextIO] + if outfile: + handle = open(outfile, "w") + else: + handle = sys.stdout + + for res1, res2 in self.ic_network: + _fmt_str = ( + "{0.resname:>5s} {0.id[1]:5} {0.parent.id:>3s} {1.resname:>5s}" + " {1.id[1]:5} {1.parent.id:>3s}\n" + ) + if res1.parent.id not in self.selection[0]: + res1, res2 = res2, res1 + handle.write(_fmt_str.format(res1, res2)) + + if handle is not sys.stdout: + handle.close() + + def print_pymol_script(self, outfile: str = "") -> None: + # Writing output PYMOL: pml script + # initialize array with chains and save chain selection string + selection_strings = [] + chains: dict[str, set] = {} + for s in self.selection: + selection_strings.append(s.replace(",", "+")) + for c in s.split(","): + chains[c] = set() + + # loop over pairs and add interface residues to respective chains + for pair in self.ic_network: + for r in pair: + chains[r.parent.id].add(str(r.id[1])) + + # set output stream + handle = open(outfile, "w") if outfile else sys.stdout + + # write default setup strings + handle.writelines( + [ + "color silver\n", + "as cartoon\n", + "bg_color white\n", + "center\n", + "color lightblue, chain {}\n".format(selection_strings[0]), + "color lightpink, chain {}\n".format(selection_strings[1]), + ] + ) + + # loop over interfaces construct selection strings + # and write interface related commands + for color, iface in [("blue", 1), ("hotpink", 2)]: + p_sel_string = " or ".join( + [ + "chain {} and resi {}".format(c, "+".join(chains[c])) + for c in selection_strings[iface - 1].split("+") + ] + ) + handle.write("select iface{}, {}\n".format(iface, p_sel_string)) + handle.write("color {}, iface{}\n".format(color, iface)) + handle.write("show sticks, iface{}\n".format(iface)) + + # close file handle if applicable + if handle is not sys.stdout: + handle.close() diff --git a/src/prodigy_prot/modules/utils.py b/src/prodigy_prot/modules/utils.py new file mode 100644 index 0000000..056b1de --- /dev/null +++ b/src/prodigy_prot/modules/utils.py @@ -0,0 +1,25 @@ +""" +Assorted utility functions. +""" + +import math +import os + + +def check_path(path: str) -> str: + """ + Checks if a file is readable. + """ + + full_path = os.path.abspath(path) + if not os.path.isfile(full_path): + raise IOError("Could not read file: {0}".format(path)) + return full_path + + +def dg_to_kd(dg: float, temperature: float = 25.0) -> float: + """Coversion of DG into the dissociation constant kd""" + + temp_in_k = temperature + 273.15 + rt = 0.0019858775 * temp_in_k + return math.exp(dg / rt) diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..d0a4f17 --- /dev/null +++ b/tests/__init__.py @@ -0,0 +1,3 @@ +from pathlib import Path + +TEST_DATA = Path(Path(__file__).parents[0], "test_data") diff --git a/tests/test_data/2oob.cif b/tests/test_data/2oob.cif new file mode 100644 index 0000000..03682e0 --- /dev/null +++ b/tests/test_data/2oob.cif @@ -0,0 +1,3020 @@ +data_2OOB +# +_entry.id 2OOB +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.377 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 2OOB pdb_00002oob 10.2210/pdb2oob/pdb +RCSB RCSB041383 ? ? +WWPDB D_1000041383 ? ? +# +loop_ +_pdbx_database_related.db_name +_pdbx_database_related.db_id +_pdbx_database_related.details +_pdbx_database_related.content_type +PDB 2OO9 . unspecified +PDB 2OOA 'Cbl-b UBA' unspecified +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 2OOB +_pdbx_database_status.recvd_initial_deposition_date 2007-01-25 +_pdbx_database_status.deposit_site RCSB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Kozlov, G.' 1 +'Gehring, K.' 2 +# +_citation.id primary +_citation.title +'Structural basis for ubiquitin-mediated dimerization and activation of the ubiquitin protein ligase Cbl-b.' +_citation.journal_abbrev Mol.Cell +_citation.journal_volume 27 +_citation.page_first 474 +_citation.page_last 485 +_citation.year 2007 +_citation.journal_id_ASTM MOCEFL +_citation.country US +_citation.journal_id_ISSN 1097-2765 +_citation.journal_id_CSD 2168 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed 17679095 +_citation.pdbx_database_id_DOI 10.1016/j.molcel.2007.06.023 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Peschard, P.' 1 ? +primary 'Kozlov, G.' 2 ? +primary 'Lin, T.' 3 ? +primary 'Mirza, I.A.' 4 ? +primary 'Berghuis, A.M.' 5 ? +primary 'Lipkowitz, S.' 6 ? +primary 'Park, M.' 7 ? +primary 'Gehring, K.' 8 ? +# +_cell.entry_id 2OOB +_cell.length_a 50.608 +_cell.length_b 54.784 +_cell.length_c 94.621 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 8 +_cell.pdbx_unique_axis ? +_cell.length_a_esd ? +_cell.length_b_esd ? +_cell.length_c_esd ? +_cell.angle_alpha_esd ? +_cell.angle_beta_esd ? +_cell.angle_gamma_esd ? +# +_symmetry.entry_id 2OOB +_symmetry.space_group_name_H-M 'I 2 2 2' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 23 +_symmetry.space_group_name_Hall ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man 'E3 ubiquitin-protein ligase CBL-B' 5656.381 1 6.3.2.- ? 'UBA domain' ? +2 polymer nat Ubiquitin 8576.831 1 ? ? ? ? +3 water nat water 18.015 134 ? ? ? ? +# +_entity_name_com.entity_id 1 +_entity_name_com.name +'Signal transduction protein CBL-B, SH3-binding protein CBL-B, Casitas B-lineage lymphoma proto-oncogene b, RING finger protein 56' +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_target_identifier +1 'polypeptide(L)' no no GSGPEAALENVDAKIAKLMGEGYAFEEVKRALEIAQNNVEVARSILREFAFP +GSGPEAALENVDAKIAKLMGEGYAFEEVKRALEIAQNNVEVARSILREFAFP A ? +2 'polypeptide(L)' no no MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG +MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG B ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 GLY n +1 2 SER n +1 3 GLY n +1 4 PRO n +1 5 GLU n +1 6 ALA n +1 7 ALA n +1 8 LEU n +1 9 GLU n +1 10 ASN n +1 11 VAL n +1 12 ASP n +1 13 ALA n +1 14 LYS n +1 15 ILE n +1 16 ALA n +1 17 LYS n +1 18 LEU n +1 19 MET n +1 20 GLY n +1 21 GLU n +1 22 GLY n +1 23 TYR n +1 24 ALA n +1 25 PHE n +1 26 GLU n +1 27 GLU n +1 28 VAL n +1 29 LYS n +1 30 ARG n +1 31 ALA n +1 32 LEU n +1 33 GLU n +1 34 ILE n +1 35 ALA n +1 36 GLN n +1 37 ASN n +1 38 ASN n +1 39 VAL n +1 40 GLU n +1 41 VAL n +1 42 ALA n +1 43 ARG n +1 44 SER n +1 45 ILE n +1 46 LEU n +1 47 ARG n +1 48 GLU n +1 49 PHE n +1 50 ALA n +1 51 PHE n +1 52 PRO n +2 1 MET n +2 2 GLN n +2 3 ILE n +2 4 PHE n +2 5 VAL n +2 6 LYS n +2 7 THR n +2 8 LEU n +2 9 THR n +2 10 GLY n +2 11 LYS n +2 12 THR n +2 13 ILE n +2 14 THR n +2 15 LEU n +2 16 GLU n +2 17 VAL n +2 18 GLU n +2 19 PRO n +2 20 SER n +2 21 ASP n +2 22 THR n +2 23 ILE n +2 24 GLU n +2 25 ASN n +2 26 VAL n +2 27 LYS n +2 28 ALA n +2 29 LYS n +2 30 ILE n +2 31 GLN n +2 32 ASP n +2 33 LYS n +2 34 GLU n +2 35 GLY n +2 36 ILE n +2 37 PRO n +2 38 PRO n +2 39 ASP n +2 40 GLN n +2 41 GLN n +2 42 ARG n +2 43 LEU n +2 44 ILE n +2 45 PHE n +2 46 ALA n +2 47 GLY n +2 48 LYS n +2 49 GLN n +2 50 LEU n +2 51 GLU n +2 52 ASP n +2 53 GLY n +2 54 ARG n +2 55 THR n +2 56 LEU n +2 57 SER n +2 58 ASP n +2 59 TYR n +2 60 ASN n +2 61 ILE n +2 62 GLN n +2 63 LYS n +2 64 GLU n +2 65 SER n +2 66 THR n +2 67 LEU n +2 68 HIS n +2 69 LEU n +2 70 VAL n +2 71 LEU n +2 72 ARG n +2 73 LEU n +2 74 ARG n +2 75 GLY n +2 76 GLY n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name human +_entity_src_gen.gene_src_genus Homo +_entity_src_gen.pdbx_gene_src_gene 'CBLB, RNF56' +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21' +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 511693 +_entity_src_gen.host_org_genus Escherichia +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species 'Escherichia coli' +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain BL21 +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type plasmid +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name pGEX-4T-1 +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +_entity_src_nat.entity_id 2 +_entity_src_nat.pdbx_src_id 1 +_entity_src_nat.pdbx_alt_source_flag sample +_entity_src_nat.pdbx_beg_seq_num ? +_entity_src_nat.pdbx_end_seq_num ? +_entity_src_nat.common_name cattle +_entity_src_nat.pdbx_organism_scientific 'Bos taurus' +_entity_src_nat.pdbx_ncbi_taxonomy_id 9913 +_entity_src_nat.genus Bos +_entity_src_nat.species ? +_entity_src_nat.strain ? +_entity_src_nat.tissue ? +_entity_src_nat.tissue_fraction ? +_entity_src_nat.pdbx_secretion ? +_entity_src_nat.pdbx_fragment ? +_entity_src_nat.pdbx_variant ? +_entity_src_nat.pdbx_cell_line ? +_entity_src_nat.pdbx_atcc ? +_entity_src_nat.pdbx_cellular_location ? +_entity_src_nat.pdbx_organ ? +_entity_src_nat.pdbx_organelle ? +_entity_src_nat.pdbx_cell ? +_entity_src_nat.pdbx_plasmid_name ? +_entity_src_nat.pdbx_plasmid_details ? +_entity_src_nat.details ? +# +loop_ +_struct_ref.id +_struct_ref.db_name +_struct_ref.db_code +_struct_ref.pdbx_db_accession +_struct_ref.entity_id +_struct_ref.pdbx_seq_one_letter_code +_struct_ref.pdbx_align_begin +_struct_ref.pdbx_db_isoform +1 UNP CBLB_HUMAN Q13191 1 GPEAALENVDAKIAKLMGEGYAFEEVKRALEIAQNNVEVARSILREFAFP 924 ? +2 UNP UBIQ_BOVIN P62990 2 MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG 1 ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 2OOB A 3 ? 52 ? Q13191 924 ? 973 ? 924 973 +2 2 2OOB B 1 ? 76 ? P62990 1 ? 76 ? 1 76 +# +loop_ +_struct_ref_seq_dif.align_id +_struct_ref_seq_dif.pdbx_pdb_id_code +_struct_ref_seq_dif.mon_id +_struct_ref_seq_dif.pdbx_pdb_strand_id +_struct_ref_seq_dif.seq_num +_struct_ref_seq_dif.pdbx_pdb_ins_code +_struct_ref_seq_dif.pdbx_seq_db_name +_struct_ref_seq_dif.pdbx_seq_db_accession_code +_struct_ref_seq_dif.db_mon_id +_struct_ref_seq_dif.pdbx_seq_db_seq_num +_struct_ref_seq_dif.details +_struct_ref_seq_dif.pdbx_auth_seq_num +_struct_ref_seq_dif.pdbx_ordinal +1 2OOB GLY A 1 ? UNP Q13191 ? ? 'cloning artifact' 922 1 +1 2OOB SER A 2 ? UNP Q13191 ? ? 'cloning artifact' 923 2 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +_exptl.entry_id 2OOB +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.30 +_exptl_crystal.density_percent_sol 46.59 +_exptl_crystal.description ? +_exptl_crystal.F_000 ? +_exptl_crystal.preparation ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.temp 293 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 5.0 +_exptl_crystal_grow.pdbx_details +'0.2M calcium chloride, 0.1M sodium acetate, 20% PEG6000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K' +_exptl_crystal_grow.pdbx_pH_range . +# +_diffrn.id 1 +_diffrn.ambient_temp 100 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type 'RIGAKU RAXIS IV++' +_diffrn_detector.pdbx_collection_date 2006-04-20 +_diffrn_detector.details 'Osmic multilayer confocal optics' +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator graphite +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 1.5418 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source 'ROTATING ANODE' +_diffrn_source.type RIGAKU +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +_diffrn_source.pdbx_wavelength 1.5418 +_diffrn_source.pdbx_wavelength_list ? +# +_reflns.entry_id 2OOB +_reflns.observed_criterion_sigma_F 1.0 +_reflns.observed_criterion_sigma_I 1.0 +_reflns.d_resolution_high 1.90 +_reflns.d_resolution_low 50.0 +_reflns.number_all 10581 +_reflns.number_obs 10568 +_reflns.percent_possible_obs 99.9 +_reflns.pdbx_Rmerge_I_obs 0.041 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI 29.9 +_reflns.B_iso_Wilson_estimate ? +_reflns.pdbx_redundancy 6.9 +_reflns.R_free_details ? +_reflns.limit_h_max ? +_reflns.limit_h_min ? +_reflns.limit_k_max ? +_reflns.limit_k_min ? +_reflns.limit_l_max ? +_reflns.limit_l_min ? +_reflns.observed_criterion_F_max ? +_reflns.observed_criterion_F_min ? +_reflns.pdbx_chi_squared ? +_reflns.pdbx_scaling_rejects ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +# +_reflns_shell.d_res_high 1.90 +_reflns_shell.d_res_low 1.97 +_reflns_shell.percent_possible_all 92.7 +_reflns_shell.Rmerge_I_obs 0.128 +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.meanI_over_sigI_obs 10.9 +_reflns_shell.pdbx_redundancy 6.1 +_reflns_shell.percent_possible_obs ? +_reflns_shell.number_unique_all 671 +_reflns_shell.number_measured_all ? +_reflns_shell.number_measured_obs ? +_reflns_shell.number_unique_obs ? +_reflns_shell.pdbx_chi_squared ? +_reflns_shell.pdbx_diffrn_id ? +_reflns_shell.pdbx_ordinal 1 +# +_refine.entry_id 2OOB +_refine.ls_number_reflns_obs 10076 +_refine.ls_number_reflns_all 10581 +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 0 +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 19.15 +_refine.ls_d_res_high 1.90 +_refine.ls_percent_reflns_obs 98.65 +_refine.ls_R_factor_obs 0.199 +_refine.ls_R_factor_all 0.199 +_refine.ls_R_factor_R_work 0.19658 +_refine.ls_R_factor_R_free 0.25636 +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free 4.8 +_refine.ls_number_reflns_R_free 505 +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.correlation_coeff_Fo_to_Fc 0.946 +_refine.correlation_coeff_Fo_to_Fc_free 0.897 +_refine.B_iso_mean 21.702 +_refine.aniso_B[1][1] 0.01 +_refine.aniso_B[2][2] 0.00 +_refine.aniso_B[3][3] 0.00 +_refine.aniso_B[1][2] 0.00 +_refine.aniso_B[1][3] 0.00 +_refine.aniso_B[2][3] 0.00 +_refine.solvent_model_details MASK +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_solvent_vdw_probe_radii 1.20 +_refine.pdbx_solvent_ion_probe_radii 0.80 +_refine.pdbx_solvent_shrinkage_radii 0.80 +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.details ? +_refine.pdbx_starting_model 'pdb entries 1UBQ, 2OOA' +_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details RANDOM +_refine.pdbx_overall_ESU_R 0.162 +_refine.pdbx_overall_ESU_R_Free 0.161 +_refine.overall_SU_ML 0.108 +_refine.overall_SU_B 3.620 +_refine.ls_redundancy_reflns_obs ? +_refine.B_iso_min ? +_refine.B_iso_max ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.ls_wR_factor_R_free ? +_refine.ls_wR_factor_R_work ? +_refine.overall_FOM_free_R_set ? +_refine.overall_FOM_work_R_set ? +_refine.pdbx_overall_phase_error ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 924 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 0 +_refine_hist.number_atoms_solvent 134 +_refine_hist.number_atoms_total 1058 +_refine_hist.d_res_high 1.90 +_refine_hist.d_res_low 19.15 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +r_bond_refined_d 0.017 0.022 ? 933 'X-RAY DIFFRACTION' ? +r_angle_refined_deg 1.753 1.982 ? 1253 'X-RAY DIFFRACTION' ? +r_dihedral_angle_1_deg 6.203 5.000 ? 114 'X-RAY DIFFRACTION' ? +r_dihedral_angle_2_deg 29.879 25.556 ? 45 'X-RAY DIFFRACTION' ? +r_dihedral_angle_3_deg 15.133 15.000 ? 186 'X-RAY DIFFRACTION' ? +r_dihedral_angle_4_deg 17.774 15.000 ? 6 'X-RAY DIFFRACTION' ? +r_chiral_restr 0.147 0.200 ? 147 'X-RAY DIFFRACTION' ? +r_gen_planes_refined 0.006 0.020 ? 679 'X-RAY DIFFRACTION' ? +r_nbd_refined 0.211 0.200 ? 406 'X-RAY DIFFRACTION' ? +r_nbtor_refined 0.312 0.200 ? 640 'X-RAY DIFFRACTION' ? +r_xyhbond_nbd_refined 0.176 0.200 ? 112 'X-RAY DIFFRACTION' ? +r_symmetry_vdw_refined 0.231 0.200 ? 58 'X-RAY DIFFRACTION' ? +r_symmetry_hbond_refined 0.242 0.200 ? 16 'X-RAY DIFFRACTION' ? +r_mcbond_it 1.042 1.500 ? 593 'X-RAY DIFFRACTION' ? +r_mcangle_it 1.728 2.000 ? 929 'X-RAY DIFFRACTION' ? +r_scbond_it 2.888 3.000 ? 373 'X-RAY DIFFRACTION' ? +r_scangle_it 4.777 4.500 ? 324 'X-RAY DIFFRACTION' ? +# +_refine_ls_shell.pdbx_total_number_of_bins_used 20 +_refine_ls_shell.d_res_high 1.90 +_refine_ls_shell.d_res_low 1.948 +_refine_ls_shell.number_reflns_R_work 671 +_refine_ls_shell.R_factor_R_work 0.223 +_refine_ls_shell.percent_reflns_obs 90.49 +_refine_ls_shell.R_factor_R_free 0.368 +_refine_ls_shell.R_factor_R_free_error ? +_refine_ls_shell.percent_reflns_R_free ? +_refine_ls_shell.number_reflns_R_free 43 +_refine_ls_shell.number_reflns_all ? +_refine_ls_shell.R_factor_all ? +_refine_ls_shell.number_reflns_obs 671 +_refine_ls_shell.redundancy_reflns_obs ? +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_struct.entry_id 2OOB +_struct.title 'crystal structure of the UBA domain from Cbl-b ubiquitin ligase in complex with ubiquitin' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 2OOB +_struct_keywords.pdbx_keywords LIGASE +_struct_keywords.text 'protein-protein complex, LIGASE' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +D N N 3 ? +# +_struct_biol.id 1 +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 ASN A 10 ? GLU A 21 ? ASN A 931 GLU A 942 1 ? 12 +HELX_P HELX_P2 2 ALA A 24 ? ALA A 35 ? ALA A 945 ALA A 956 1 ? 12 +HELX_P HELX_P3 3 ASN A 38 ? ALA A 50 ? ASN A 959 ALA A 971 1 ? 13 +HELX_P HELX_P4 4 THR B 22 ? GLY B 35 ? THR B 22 GLY B 35 1 ? 14 +HELX_P HELX_P5 5 PRO B 37 ? ASP B 39 ? PRO B 37 ASP B 39 5 ? 3 +HELX_P HELX_P6 6 LEU B 56 ? ASN B 60 ? LEU B 56 ASN B 60 5 ? 5 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +_struct_sheet.id A +_struct_sheet.type ? +_struct_sheet.number_strands 5 +_struct_sheet.details ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? parallel +A 3 4 ? anti-parallel +A 4 5 ? anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 THR B 12 ? GLU B 16 ? THR B 12 GLU B 16 +A 2 GLN B 2 ? LYS B 6 ? GLN B 2 LYS B 6 +A 3 THR B 66 ? LEU B 71 ? THR B 66 LEU B 71 +A 4 GLN B 41 ? PHE B 45 ? GLN B 41 PHE B 45 +A 5 LYS B 48 ? GLN B 49 ? LYS B 48 GLN B 49 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 O ILE B 13 ? O ILE B 13 N VAL B 5 ? N VAL B 5 +A 2 3 N PHE B 4 ? N PHE B 4 O LEU B 67 ? O LEU B 67 +A 3 4 O VAL B 70 ? O VAL B 70 N ARG B 42 ? N ARG B 42 +A 4 5 N PHE B 45 ? N PHE B 45 O LYS B 48 ? O LYS B 48 +# +_database_PDB_matrix.entry_id 2OOB +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 2OOB +_atom_sites.fract_transf_matrix[1][1] 0.019760 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.018254 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.010568 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . LEU A 1 8 ? 26.117 -5.693 15.769 1.00 29.81 ? 929 LEU A N 1 +ATOM 2 C CA . LEU A 1 8 ? 27.153 -4.857 15.061 1.00 29.93 ? 929 LEU A CA 1 +ATOM 3 C C . LEU A 1 8 ? 26.486 -3.835 14.143 1.00 29.74 ? 929 LEU A C 1 +ATOM 4 O O . LEU A 1 8 ? 26.790 -2.625 14.181 1.00 29.50 ? 929 LEU A O 1 +ATOM 5 C CB . LEU A 1 8 ? 28.096 -5.742 14.248 1.00 30.37 ? 929 LEU A CB 1 +ATOM 6 C CG . LEU A 1 8 ? 29.617 -5.471 14.154 1.00 28.52 ? 929 LEU A CG 1 +ATOM 7 C CD1 . LEU A 1 8 ? 30.109 -5.719 12.711 1.00 27.72 ? 929 LEU A CD1 1 +ATOM 8 C CD2 . LEU A 1 8 ? 30.111 -4.134 14.702 1.00 25.22 ? 929 LEU A CD2 1 +ATOM 9 N N . GLU A 1 9 ? 25.592 -4.316 13.283 1.00 29.50 ? 930 GLU A N 1 +ATOM 10 C CA . GLU A 1 9 ? 24.720 -3.411 12.581 1.00 29.52 ? 930 GLU A CA 1 +ATOM 11 C C . GLU A 1 9 ? 23.799 -3.032 13.722 1.00 28.84 ? 930 GLU A C 1 +ATOM 12 O O . GLU A 1 9 ? 23.834 -3.649 14.790 1.00 30.73 ? 930 GLU A O 1 +ATOM 13 C CB . GLU A 1 9 ? 24.057 -4.070 11.368 1.00 30.31 ? 930 GLU A CB 1 +ATOM 14 C CG . GLU A 1 9 ? 25.092 -4.539 10.271 1.00 32.29 ? 930 GLU A CG 1 +ATOM 15 C CD . GLU A 1 9 ? 26.361 -3.610 10.128 1.00 33.77 ? 930 GLU A CD 1 +ATOM 16 O OE1 . GLU A 1 9 ? 26.199 -2.374 9.952 1.00 35.75 ? 930 GLU A OE1 1 +ATOM 17 O OE2 . GLU A 1 9 ? 27.517 -4.127 10.199 1.00 32.22 ? 930 GLU A OE2 1 +ATOM 18 N N . ASN A 1 10 ? 23.064 -1.967 13.629 1.00 27.08 ? 931 ASN A N 1 +ATOM 19 C CA . ASN A 1 10 ? 22.627 -1.491 14.972 1.00 24.79 ? 931 ASN A CA 1 +ATOM 20 C C . ASN A 1 10 ? 21.131 -1.716 15.039 1.00 21.71 ? 931 ASN A C 1 +ATOM 21 O O . ASN A 1 10 ? 20.392 -0.807 15.330 1.00 20.44 ? 931 ASN A O 1 +ATOM 22 C CB . ASN A 1 10 ? 23.051 -0.021 15.168 1.00 24.40 ? 931 ASN A CB 1 +ATOM 23 C CG . ASN A 1 10 ? 23.184 0.410 16.651 1.00 25.91 ? 931 ASN A CG 1 +ATOM 24 O OD1 . ASN A 1 10 ? 23.037 -0.377 17.613 1.00 26.29 ? 931 ASN A OD1 1 +ATOM 25 N ND2 . ASN A 1 10 ? 23.449 1.699 16.827 1.00 26.39 ? 931 ASN A ND2 1 +ATOM 26 N N . VAL A 1 11 ? 20.715 -2.967 14.802 1.00 19.44 ? 932 VAL A N 1 +ATOM 27 C CA . VAL A 1 11 ? 19.317 -3.241 14.414 1.00 18.49 ? 932 VAL A CA 1 +ATOM 28 C C . VAL A 1 11 ? 18.230 -2.792 15.396 1.00 16.51 ? 932 VAL A C 1 +ATOM 29 O O . VAL A 1 11 ? 17.280 -2.124 14.973 1.00 16.08 ? 932 VAL A O 1 +ATOM 30 C CB . VAL A 1 11 ? 19.089 -4.686 13.880 1.00 19.25 ? 932 VAL A CB 1 +ATOM 31 C CG1 . VAL A 1 11 ? 17.615 -4.913 13.531 1.00 20.18 ? 932 VAL A CG1 1 +ATOM 32 C CG2 . VAL A 1 11 ? 19.942 -4.876 12.601 1.00 20.29 ? 932 VAL A CG2 1 +ATOM 33 N N . ASP A 1 12 ? 18.390 -3.151 16.665 1.00 14.44 ? 933 ASP A N 1 +ATOM 34 C CA . ASP A 1 12 ? 17.419 -2.787 17.711 1.00 13.12 ? 933 ASP A CA 1 +ATOM 35 C C . ASP A 1 12 ? 17.374 -1.266 17.822 1.00 11.75 ? 933 ASP A C 1 +ATOM 36 O O . ASP A 1 12 ? 16.299 -0.698 17.955 1.00 10.97 ? 933 ASP A O 1 +ATOM 37 C CB . ASP A 1 12 ? 17.827 -3.363 19.061 1.00 12.60 ? 933 ASP A CB 1 +ATOM 38 C CG . ASP A 1 12 ? 17.624 -4.878 19.165 1.00 14.67 ? 933 ASP A CG 1 +ATOM 39 O OD1 . ASP A 1 12 ? 18.073 -5.413 20.195 1.00 14.47 ? 933 ASP A OD1 1 +ATOM 40 O OD2 . ASP A 1 12 ? 17.023 -5.511 18.251 1.00 16.37 ? 933 ASP A OD2 1 +ATOM 41 N N . ALA A 1 13 ? 18.540 -0.603 17.782 1.00 10.80 ? 934 ALA A N 1 +ATOM 42 C CA . ALA A 1 13 ? 18.553 0.895 17.848 1.00 11.56 ? 934 ALA A CA 1 +ATOM 43 C C . ALA A 1 13 ? 17.863 1.493 16.630 1.00 12.27 ? 934 ALA A C 1 +ATOM 44 O O . ALA A 1 13 ? 17.145 2.501 16.753 1.00 12.08 ? 934 ALA A O 1 +ATOM 45 C CB . ALA A 1 13 ? 20.003 1.474 17.974 1.00 12.40 ? 934 ALA A CB 1 +ATOM 46 N N . LYS A 1 14 ? 18.070 0.875 15.462 1.00 11.97 ? 935 LYS A N 1 +ATOM 47 C CA . LYS A 1 14 ? 17.440 1.342 14.211 1.00 12.60 ? 935 LYS A CA 1 +ATOM 48 C C . LYS A 1 14 ? 15.921 1.104 14.231 1.00 12.45 ? 935 LYS A C 1 +ATOM 49 O O . LYS A 1 14 ? 15.166 1.992 13.818 1.00 12.53 ? 935 LYS A O 1 +ATOM 50 C CB . LYS A 1 14 ? 18.088 0.668 12.985 1.00 13.38 ? 935 LYS A CB 1 +ATOM 51 C CG . LYS A 1 14 ? 19.521 1.152 12.754 1.00 13.04 ? 935 LYS A CG 1 +ATOM 52 C CD . LYS A 1 14 ? 20.121 0.542 11.509 1.00 13.17 ? 935 LYS A CD 1 +ATOM 53 C CE . LYS A 1 14 ? 21.534 1.063 11.268 1.00 14.86 ? 935 LYS A CE 1 +ATOM 54 N NZ . LYS A 1 14 ? 22.026 0.174 10.138 1.00 16.40 ? 935 LYS A NZ 1 +ATOM 55 N N . ILE A 1 15 ? 15.488 -0.050 14.751 1.00 10.93 ? 936 ILE A N 1 +ATOM 56 C CA . ILE A 1 15 ? 14.052 -0.297 14.943 1.00 12.45 ? 936 ILE A CA 1 +ATOM 57 C C . ILE A 1 15 ? 13.452 0.787 15.847 1.00 12.85 ? 936 ILE A C 1 +ATOM 58 O O . ILE A 1 15 ? 12.435 1.394 15.502 1.00 12.24 ? 936 ILE A O 1 +ATOM 59 C CB . ILE A 1 15 ? 13.745 -1.704 15.528 1.00 12.04 ? 936 ILE A CB 1 +ATOM 60 C CG1 . ILE A 1 15 ? 14.094 -2.804 14.500 1.00 13.51 ? 936 ILE A CG1 1 +ATOM 61 C CG2 . ILE A 1 15 ? 12.259 -1.812 15.942 1.00 10.62 ? 936 ILE A CG2 1 +ATOM 62 C CD1 . ILE A 1 15 ? 14.188 -4.227 15.098 1.00 13.79 ? 936 ILE A CD1 1 +ATOM 63 N N . ALA A 1 16 ? 14.092 1.012 16.997 1.00 12.41 ? 937 ALA A N 1 +ATOM 64 C CA . ALA A 1 16 ? 13.563 1.943 17.992 1.00 13.27 ? 937 ALA A CA 1 +ATOM 65 C C . ALA A 1 16 ? 13.434 3.345 17.380 1.00 13.70 ? 937 ALA A C 1 +ATOM 66 O O . ALA A 1 16 ? 12.383 3.988 17.537 1.00 13.87 ? 937 ALA A O 1 +ATOM 67 C CB . ALA A 1 16 ? 14.461 1.986 19.264 1.00 13.52 ? 937 ALA A CB 1 +ATOM 68 N N . LYS A 1 17 ? 14.487 3.797 16.709 1.00 13.33 ? 938 LYS A N 1 +ATOM 69 C CA . LYS A 1 17 ? 14.516 5.135 16.063 1.00 14.79 ? 938 LYS A CA 1 +ATOM 70 C C . LYS A 1 17 ? 13.353 5.313 15.084 1.00 14.31 ? 938 LYS A C 1 +ATOM 71 O O . LYS A 1 17 ? 12.597 6.313 15.156 1.00 14.53 ? 938 LYS A O 1 +ATOM 72 C CB . LYS A 1 17 ? 15.835 5.361 15.333 1.00 14.78 ? 938 LYS A CB 1 +ATOM 73 C CG . LYS A 1 17 ? 15.955 6.769 14.630 1.00 15.12 ? 938 LYS A CG 1 +ATOM 74 C CD . LYS A 1 17 ? 17.317 6.902 13.974 1.00 16.87 ? 938 LYS A CD 1 +ATOM 75 C CE . LYS A 1 17 ? 17.465 8.161 13.137 1.00 19.98 ? 938 LYS A CE 1 +ATOM 76 N NZ . LYS A 1 17 ? 17.004 9.352 13.922 1.00 20.21 ? 938 LYS A NZ 1 +ATOM 77 N N . LEU A 1 18 ? 13.174 4.350 14.179 1.00 13.07 ? 939 LEU A N 1 +ATOM 78 C CA . LEU A 1 18 ? 12.091 4.484 13.203 1.00 12.80 ? 939 LEU A CA 1 +ATOM 79 C C . LEU A 1 18 ? 10.698 4.340 13.820 1.00 13.35 ? 939 LEU A C 1 +ATOM 80 O O . LEU A 1 18 ? 9.778 5.053 13.430 1.00 13.43 ? 939 LEU A O 1 +ATOM 81 C CB . LEU A 1 18 ? 12.298 3.578 11.990 1.00 12.68 ? 939 LEU A CB 1 +ATOM 82 C CG . LEU A 1 18 ? 13.504 3.935 11.110 1.00 13.83 ? 939 LEU A CG 1 +ATOM 83 C CD1 . LEU A 1 18 ? 13.793 2.730 10.115 1.00 16.52 ? 939 LEU A CD1 1 +ATOM 84 C CD2 . LEU A 1 18 ? 13.330 5.286 10.403 1.00 14.32 ? 939 LEU A CD2 1 +ATOM 85 N N . MET A 1 19 ? 10.559 3.456 14.808 1.00 14.90 ? 940 MET A N 1 +ATOM 86 C CA . MET A 1 19 ? 9.319 3.388 15.602 1.00 15.24 ? 940 MET A CA 1 +ATOM 87 C C . MET A 1 19 ? 9.022 4.781 16.182 1.00 16.41 ? 940 MET A C 1 +ATOM 88 O O . MET A 1 19 ? 7.882 5.233 16.135 1.00 17.62 ? 940 MET A O 1 +ATOM 89 C CB . MET A 1 19 ? 9.439 2.354 16.713 1.00 14.52 ? 940 MET A CB 1 +ATOM 90 C CG . MET A 1 19 ? 9.360 0.917 16.203 1.00 14.63 ? 940 MET A CG 1 +ATOM 91 S SD . MET A 1 19 ? 9.512 -0.265 17.578 1.00 17.42 ? 940 MET A SD 1 +ATOM 92 C CE . MET A 1 19 ? 7.976 0.001 18.479 1.00 19.11 ? 940 MET A CE 1 +ATOM 93 N N . GLY A 1 20 ? 10.055 5.478 16.647 1.00 16.53 ? 941 GLY A N 1 +ATOM 94 C CA . GLY A 1 20 ? 9.886 6.815 17.255 1.00 17.00 ? 941 GLY A CA 1 +ATOM 95 C C . GLY A 1 20 ? 9.341 7.837 16.286 1.00 17.76 ? 941 GLY A C 1 +ATOM 96 O O . GLY A 1 20 ? 8.689 8.788 16.705 1.00 18.57 ? 941 GLY A O 1 +ATOM 97 N N . GLU A 1 21 ? 9.565 7.631 14.985 1.00 17.82 ? 942 GLU A N 1 +ATOM 98 C CA . GLU A 1 21 ? 9.040 8.532 13.953 1.00 19.51 ? 942 GLU A CA 1 +ATOM 99 C C . GLU A 1 21 ? 7.565 8.333 13.637 1.00 20.28 ? 942 GLU A C 1 +ATOM 100 O O . GLU A 1 21 ? 7.002 9.064 12.826 1.00 21.60 ? 942 GLU A O 1 +ATOM 101 C CB . GLU A 1 21 ? 9.904 8.492 12.676 1.00 19.05 ? 942 GLU A CB 1 +ATOM 102 C CG . GLU A 1 21 ? 11.333 8.876 12.955 1.00 19.58 ? 942 GLU A CG 1 +ATOM 103 C CD . GLU A 1 21 ? 12.249 8.785 11.754 1.00 21.50 ? 942 GLU A CD 1 +ATOM 104 O OE1 . GLU A 1 21 ? 11.761 8.704 10.608 1.00 19.37 ? 942 GLU A OE1 1 +ATOM 105 O OE2 . GLU A 1 21 ? 13.487 8.789 11.974 1.00 20.59 ? 942 GLU A OE2 1 +ATOM 106 N N . GLY A 1 22 ? 6.937 7.368 14.282 1.00 21.07 ? 943 GLY A N 1 +ATOM 107 C CA . GLY A 1 22 ? 5.496 7.253 14.259 1.00 22.65 ? 943 GLY A CA 1 +ATOM 108 C C . GLY A 1 22 ? 5.041 6.006 13.529 1.00 22.38 ? 943 GLY A C 1 +ATOM 109 O O . GLY A 1 22 ? 3.983 6.009 12.905 1.00 23.50 ? 943 GLY A O 1 +ATOM 110 N N . TYR A 1 23 ? 5.840 4.947 13.596 1.00 21.26 ? 944 TYR A N 1 +ATOM 111 C CA . TYR A 1 23 ? 5.524 3.703 12.905 1.00 20.43 ? 944 TYR A CA 1 +ATOM 112 C C . TYR A 1 23 ? 5.509 2.503 13.852 1.00 20.65 ? 944 TYR A C 1 +ATOM 113 O O . TYR A 1 23 ? 6.254 2.420 14.838 1.00 19.42 ? 944 TYR A O 1 +ATOM 114 C CB . TYR A 1 23 ? 6.488 3.451 11.715 1.00 21.14 ? 944 TYR A CB 1 +ATOM 115 C CG . TYR A 1 23 ? 6.569 4.594 10.759 1.00 20.12 ? 944 TYR A CG 1 +ATOM 116 C CD1 . TYR A 1 23 ? 5.514 4.852 9.858 1.00 20.39 ? 944 TYR A CD1 1 +ATOM 117 C CD2 . TYR A 1 23 ? 7.669 5.455 10.763 1.00 17.96 ? 944 TYR A CD2 1 +ATOM 118 C CE1 . TYR A 1 23 ? 5.560 5.940 8.995 1.00 20.13 ? 944 TYR A CE1 1 +ATOM 119 C CE2 . TYR A 1 23 ? 7.729 6.556 9.868 1.00 21.63 ? 944 TYR A CE2 1 +ATOM 120 C CZ . TYR A 1 23 ? 6.644 6.782 8.993 1.00 22.12 ? 944 TYR A CZ 1 +ATOM 121 O OH . TYR A 1 23 ? 6.665 7.842 8.096 1.00 23.64 ? 944 TYR A OH 1 +ATOM 122 N N . ALA A 1 24 ? 4.668 1.542 13.518 1.00 19.66 ? 945 ALA A N 1 +ATOM 123 C CA . ALA A 1 24 ? 4.487 0.376 14.355 1.00 19.88 ? 945 ALA A CA 1 +ATOM 124 C C . ALA A 1 24 ? 5.650 -0.632 14.237 1.00 19.21 ? 945 ALA A C 1 +ATOM 125 O O . ALA A 1 24 ? 6.300 -0.720 13.198 1.00 18.25 ? 945 ALA A O 1 +ATOM 126 C CB . ALA A 1 24 ? 3.144 -0.295 13.981 1.00 19.79 ? 945 ALA A CB 1 +ATOM 127 N N . PHE A 1 25 ? 5.897 -1.397 15.294 1.00 18.98 ? 946 PHE A N 1 +ATOM 128 C CA . PHE A 1 25 ? 6.998 -2.356 15.297 1.00 19.43 ? 946 PHE A CA 1 +ATOM 129 C C . PHE A 1 25 ? 7.065 -3.276 14.054 1.00 19.51 ? 946 PHE A C 1 +ATOM 130 O O . PHE A 1 25 ? 8.126 -3.399 13.424 1.00 18.02 ? 946 PHE A O 1 +ATOM 131 C CB . PHE A 1 25 ? 7.050 -3.190 16.566 1.00 18.98 ? 946 PHE A CB 1 +ATOM 132 C CG . PHE A 1 25 ? 8.032 -4.340 16.475 1.00 22.17 ? 946 PHE A CG 1 +ATOM 133 C CD1 . PHE A 1 25 ? 9.391 -4.133 16.691 1.00 18.72 ? 946 PHE A CD1 1 +ATOM 134 C CD2 . PHE A 1 25 ? 7.588 -5.625 16.124 1.00 22.44 ? 946 PHE A CD2 1 +ATOM 135 C CE1 . PHE A 1 25 ? 10.288 -5.174 16.589 1.00 23.37 ? 946 PHE A CE1 1 +ATOM 136 C CE2 . PHE A 1 25 ? 8.480 -6.682 16.018 1.00 22.89 ? 946 PHE A CE2 1 +ATOM 137 C CZ . PHE A 1 25 ? 9.844 -6.452 16.251 1.00 21.97 ? 946 PHE A CZ 1 +ATOM 138 N N . GLU A 1 26 ? 5.961 -3.939 13.703 1.00 19.24 ? 947 GLU A N 1 +ATOM 139 C CA . GLU A 1 26 ? 6.017 -4.883 12.554 1.00 20.13 ? 947 GLU A CA 1 +ATOM 140 C C . GLU A 1 26 ? 6.348 -4.203 11.217 1.00 19.21 ? 947 GLU A C 1 +ATOM 141 O O . GLU A 1 26 ? 7.103 -4.748 10.429 1.00 19.28 ? 947 GLU A O 1 +ATOM 142 C CB . GLU A 1 26 ? 4.719 -5.702 12.420 1.00 21.09 ? 947 GLU A CB 1 +ATOM 143 C CG . GLU A 1 26 ? 4.296 -6.425 13.711 1.00 27.05 ? 947 GLU A CG 1 +ATOM 144 C CD . GLU A 1 26 ? 5.158 -7.633 14.106 1.00 35.91 ? 947 GLU A CD 1 +ATOM 145 O OE1 . GLU A 1 26 ? 4.779 -8.300 15.118 1.00 39.48 ? 947 GLU A OE1 1 +ATOM 146 O OE2 . GLU A 1 26 ? 6.191 -7.941 13.432 1.00 39.08 ? 947 GLU A OE2 1 +ATOM 147 N N . GLU A 1 27 ? 5.770 -3.031 10.967 1.00 19.19 ? 948 GLU A N 1 +ATOM 148 C CA . GLU A 1 27 ? 6.116 -2.205 9.804 1.00 20.22 ? 948 GLU A CA 1 +ATOM 149 C C . GLU A 1 27 ? 7.616 -1.862 9.746 1.00 17.76 ? 948 GLU A C 1 +ATOM 150 O O . GLU A 1 27 ? 8.274 -1.959 8.703 1.00 16.39 ? 948 GLU A O 1 +ATOM 151 C CB . GLU A 1 27 ? 5.338 -0.882 9.866 1.00 20.14 ? 948 GLU A CB 1 +ATOM 152 C CG . GLU A 1 27 ? 3.900 -1.009 9.415 1.00 24.52 ? 948 GLU A CG 1 +ATOM 153 C CD . GLU A 1 27 ? 3.051 0.214 9.756 1.00 25.97 ? 948 GLU A CD 1 +ATOM 154 O OE1 . GLU A 1 27 ? 2.014 0.373 9.085 1.00 31.69 ? 948 GLU A OE1 1 +ATOM 155 O OE2 . GLU A 1 27 ? 3.390 1.002 10.707 1.00 34.37 ? 948 GLU A OE2 1 +ATOM 156 N N . VAL A 1 28 ? 8.139 -1.407 10.880 1.00 16.09 ? 949 VAL A N 1 +ATOM 157 C CA . VAL A 1 28 ? 9.543 -0.971 10.944 1.00 14.97 ? 949 VAL A CA 1 +ATOM 158 C C . VAL A 1 28 ? 10.470 -2.163 10.715 1.00 15.05 ? 949 VAL A C 1 +ATOM 159 O O . VAL A 1 28 ? 11.378 -2.069 9.914 1.00 14.59 ? 949 VAL A O 1 +ATOM 160 C CB . VAL A 1 28 ? 9.885 -0.287 12.299 1.00 14.53 ? 949 VAL A CB 1 +ATOM 161 C CG1 . VAL A 1 28 ? 11.407 -0.086 12.418 1.00 13.30 ? 949 VAL A CG1 1 +ATOM 162 C CG2 . VAL A 1 28 ? 9.145 1.049 12.424 1.00 12.58 ? 949 VAL A CG2 1 +ATOM 163 N N . LYS A 1 29 ? 10.233 -3.258 11.434 1.00 14.97 ? 950 LYS A N 1 +ATOM 164 C CA . LYS A 1 29 ? 10.988 -4.495 11.256 1.00 17.41 ? 950 LYS A CA 1 +ATOM 165 C C . LYS A 1 29 ? 11.030 -4.894 9.774 1.00 16.91 ? 950 LYS A C 1 +ATOM 166 O O . LYS A 1 29 ? 12.105 -5.134 9.231 1.00 16.16 ? 950 LYS A O 1 +ATOM 167 C CB . LYS A 1 29 ? 10.367 -5.641 12.076 1.00 17.57 ? 950 LYS A CB 1 +ATOM 168 C CG . LYS A 1 29 ? 11.251 -6.893 12.116 1.00 20.07 ? 950 LYS A CG 1 +ATOM 169 C CD . LYS A 1 29 ? 10.527 -8.075 12.753 1.00 19.78 ? 950 LYS A CD 1 +ATOM 170 C CE . LYS A 1 29 ? 11.349 -9.382 12.620 1.00 20.99 ? 950 LYS A CE 1 +ATOM 171 N NZ . LYS A 1 29 ? 12.620 -9.348 13.459 1.00 20.48 ? 950 LYS A NZ 1 +ATOM 172 N N . ARG A 1 30 ? 9.845 -4.978 9.161 1.00 16.72 ? 951 ARG A N 1 +ATOM 173 C CA . ARG A 1 30 ? 9.717 -5.342 7.758 1.00 17.21 ? 951 ARG A CA 1 +ATOM 174 C C . ARG A 1 30 ? 10.410 -4.348 6.809 1.00 16.86 ? 951 ARG A C 1 +ATOM 175 O O . ARG A 1 30 ? 11.105 -4.763 5.873 1.00 16.23 ? 951 ARG A O 1 +ATOM 176 C CB . ARG A 1 30 ? 8.239 -5.487 7.406 1.00 17.88 ? 951 ARG A CB 1 +ATOM 177 C CG . ARG A 1 30 ? 8.001 -5.912 5.972 1.00 22.11 ? 951 ARG A CG 1 +ATOM 178 C CD . ARG A 1 30 ? 8.687 -7.252 5.655 1.00 28.39 ? 951 ARG A CD 1 +ATOM 179 N NE . ARG A 1 30 ? 8.474 -7.591 4.250 1.00 32.90 ? 951 ARG A NE 1 +ATOM 180 C CZ . ARG A 1 30 ? 9.301 -8.324 3.518 1.00 34.41 ? 951 ARG A CZ 1 +ATOM 181 N NH1 . ARG A 1 30 ? 10.422 -8.811 4.056 1.00 33.89 ? 951 ARG A NH1 1 +ATOM 182 N NH2 . ARG A 1 30 ? 9.008 -8.549 2.236 1.00 35.66 ? 951 ARG A NH2 1 +ATOM 183 N N . ALA A 1 31 ? 10.219 -3.044 7.031 1.00 15.72 ? 952 ALA A N 1 +ATOM 184 C CA . ALA A 1 31 ? 10.937 -2.038 6.199 1.00 16.25 ? 952 ALA A CA 1 +ATOM 185 C C . ALA A 1 31 ? 12.470 -2.146 6.305 1.00 15.97 ? 952 ALA A C 1 +ATOM 186 O O . ALA A 1 31 ? 13.177 -1.990 5.303 1.00 15.79 ? 952 ALA A O 1 +ATOM 187 C CB . ALA A 1 31 ? 10.486 -0.595 6.558 1.00 16.07 ? 952 ALA A CB 1 +ATOM 188 N N . LEU A 1 32 ? 12.997 -2.367 7.514 1.00 16.55 ? 953 LEU A N 1 +ATOM 189 C CA . LEU A 1 32 ? 14.457 -2.504 7.673 1.00 17.11 ? 953 LEU A CA 1 +ATOM 190 C C . LEU A 1 32 ? 14.980 -3.734 6.953 1.00 18.12 ? 953 LEU A C 1 +ATOM 191 O O . LEU A 1 32 ? 16.060 -3.679 6.350 1.00 18.20 ? 953 LEU A O 1 +ATOM 192 C CB . LEU A 1 32 ? 14.880 -2.533 9.148 1.00 17.29 ? 953 LEU A CB 1 +ATOM 193 C CG . LEU A 1 32 ? 14.969 -1.147 9.802 1.00 17.83 ? 953 LEU A CG 1 +ATOM 194 C CD1 . LEU A 1 32 ? 15.209 -1.242 11.298 1.00 20.95 ? 953 LEU A CD1 1 +ATOM 195 C CD2 . LEU A 1 32 ? 16.069 -0.334 9.183 1.00 17.11 ? 953 LEU A CD2 1 +ATOM 196 N N . GLU A 1 33 ? 14.217 -4.824 7.028 1.00 19.06 ? 954 GLU A N 1 +ATOM 197 C CA . GLU A 1 33 ? 14.517 -6.054 6.258 1.00 20.96 ? 954 GLU A CA 1 +ATOM 198 C C . GLU A 1 33 ? 14.609 -5.749 4.767 1.00 20.50 ? 954 GLU A C 1 +ATOM 199 O O . GLU A 1 33 ? 15.634 -6.012 4.138 1.00 21.21 ? 954 GLU A O 1 +ATOM 200 C CB . GLU A 1 33 ? 13.401 -7.057 6.402 1.00 21.98 ? 954 GLU A CB 1 +ATOM 201 C CG . GLU A 1 33 ? 13.321 -7.830 7.658 1.00 27.29 ? 954 GLU A CG 1 +ATOM 202 C CD . GLU A 1 33 ? 12.130 -8.767 7.572 1.00 33.92 ? 954 GLU A CD 1 +ATOM 203 O OE1 . GLU A 1 33 ? 12.101 -9.564 6.595 1.00 36.67 ? 954 GLU A OE1 1 +ATOM 204 O OE2 . GLU A 1 33 ? 11.212 -8.667 8.423 1.00 34.94 ? 954 GLU A OE2 1 +ATOM 205 N N . ILE A 1 34 ? 13.540 -5.181 4.222 1.00 19.90 ? 955 ILE A N 1 +ATOM 206 C CA . ILE A 1 34 ? 13.510 -4.794 2.809 1.00 19.70 ? 955 ILE A CA 1 +ATOM 207 C C . ILE A 1 34 ? 14.711 -3.898 2.465 1.00 19.53 ? 955 ILE A C 1 +ATOM 208 O O . ILE A 1 34 ? 15.399 -4.135 1.459 1.00 19.01 ? 955 ILE A O 1 +ATOM 209 C CB . ILE A 1 34 ? 12.143 -4.176 2.424 1.00 19.91 ? 955 ILE A CB 1 +ATOM 210 C CG1 . ILE A 1 34 ? 11.039 -5.239 2.467 1.00 21.27 ? 955 ILE A CG1 1 +ATOM 211 C CG2 . ILE A 1 34 ? 12.208 -3.484 1.069 1.00 18.24 ? 955 ILE A CG2 1 +ATOM 212 C CD1 . ILE A 1 34 ? 9.660 -4.667 2.389 1.00 24.83 ? 955 ILE A CD1 1 +ATOM 213 N N . ALA A 1 35 ? 14.975 -2.892 3.308 1.00 18.89 ? 956 ALA A N 1 +ATOM 214 C CA . ALA A 1 35 ? 16.082 -1.937 3.123 1.00 19.22 ? 956 ALA A CA 1 +ATOM 215 C C . ALA A 1 35 ? 17.500 -2.446 3.433 1.00 19.57 ? 956 ALA A C 1 +ATOM 216 O O . ALA A 1 35 ? 18.461 -1.690 3.343 1.00 19.17 ? 956 ALA A O 1 +ATOM 217 C CB . ALA A 1 35 ? 15.809 -0.632 3.950 1.00 18.14 ? 956 ALA A CB 1 +ATOM 218 N N . GLN A 1 36 ? 17.620 -3.708 3.831 1.00 20.22 ? 957 GLN A N 1 +ATOM 219 C CA . GLN A 1 36 ? 18.905 -4.294 4.193 1.00 21.37 ? 957 GLN A CA 1 +ATOM 220 C C . GLN A 1 36 ? 19.596 -3.419 5.242 1.00 21.18 ? 957 GLN A C 1 +ATOM 221 O O . GLN A 1 36 ? 20.784 -3.086 5.128 1.00 21.60 ? 957 GLN A O 1 +ATOM 222 C CB . GLN A 1 36 ? 19.746 -4.561 2.928 1.00 20.73 ? 957 GLN A CB 1 +ATOM 223 C CG . GLN A 1 36 ? 18.972 -5.415 1.870 1.00 21.88 ? 957 GLN A CG 1 +ATOM 224 C CD . GLN A 1 36 ? 19.811 -5.776 0.625 1.00 25.70 ? 957 GLN A CD 1 +ATOM 225 O OE1 . GLN A 1 36 ? 19.351 -6.498 -0.270 1.00 31.58 ? 957 GLN A OE1 1 +ATOM 226 N NE2 . GLN A 1 36 ? 21.026 -5.251 0.555 1.00 29.87 ? 957 GLN A NE2 1 +ATOM 227 N N . ASN A 1 37 ? 18.803 -3.022 6.256 1.00 20.59 ? 958 ASN A N 1 +ATOM 228 C CA . ASN A 1 37 ? 19.249 -2.232 7.416 1.00 20.10 ? 958 ASN A CA 1 +ATOM 229 C C . ASN A 1 37 ? 19.674 -0.776 7.150 1.00 19.50 ? 958 ASN A C 1 +ATOM 230 O O . ASN A 1 37 ? 20.182 -0.102 8.037 1.00 18.91 ? 958 ASN A O 1 +ATOM 231 C CB . ASN A 1 37 ? 20.281 -3.017 8.264 1.00 20.82 ? 958 ASN A CB 1 +ATOM 232 C CG . ASN A 1 37 ? 19.666 -4.225 8.922 1.00 23.32 ? 958 ASN A CG 1 +ATOM 233 O OD1 . ASN A 1 37 ? 18.446 -4.258 9.166 1.00 24.18 ? 958 ASN A OD1 1 +ATOM 234 N ND2 . ASN A 1 37 ? 20.508 -5.253 9.227 1.00 24.54 ? 958 ASN A ND2 1 +ATOM 235 N N . ASN A 1 38 ? 19.373 -0.265 5.947 1.00 19.30 ? 959 ASN A N 1 +ATOM 236 C CA . ASN A 1 38 ? 19.645 1.143 5.638 1.00 19.26 ? 959 ASN A CA 1 +ATOM 237 C C . ASN A 1 38 ? 18.477 1.988 6.176 1.00 18.66 ? 959 ASN A C 1 +ATOM 238 O O . ASN A 1 38 ? 17.332 1.845 5.702 1.00 17.58 ? 959 ASN A O 1 +ATOM 239 C CB . ASN A 1 38 ? 19.836 1.336 4.114 1.00 19.54 ? 959 ASN A CB 1 +ATOM 240 C CG . ASN A 1 38 ? 20.173 2.750 3.750 1.00 20.03 ? 959 ASN A CG 1 +ATOM 241 O OD1 . ASN A 1 38 ? 19.445 3.664 4.093 1.00 20.86 ? 959 ASN A OD1 1 +ATOM 242 N ND2 . ASN A 1 38 ? 21.289 2.944 3.046 1.00 21.48 ? 959 ASN A ND2 1 +ATOM 243 N N . VAL A 1 39 ? 18.770 2.855 7.154 1.00 17.79 ? 960 VAL A N 1 +ATOM 244 C CA . VAL A 1 39 ? 17.743 3.633 7.862 1.00 17.46 ? 960 VAL A CA 1 +ATOM 245 C C . VAL A 1 39 ? 17.036 4.590 6.937 1.00 17.34 ? 960 VAL A C 1 +ATOM 246 O O . VAL A 1 39 ? 15.819 4.682 6.982 1.00 16.71 ? 960 VAL A O 1 +ATOM 247 C CB . VAL A 1 39 ? 18.296 4.401 9.100 1.00 17.58 ? 960 VAL A CB 1 +ATOM 248 C CG1 . VAL A 1 39 ? 17.226 5.391 9.666 1.00 17.58 ? 960 VAL A CG1 1 +ATOM 249 C CG2 . VAL A 1 39 ? 18.614 3.420 10.173 1.00 18.59 ? 960 VAL A CG2 1 +ATOM 250 N N . GLU A 1 40 ? 17.818 5.260 6.081 1.00 18.12 ? 961 GLU A N 1 +ATOM 251 C CA . GLU A 1 40 ? 17.302 6.244 5.123 1.00 18.73 ? 961 GLU A CA 1 +ATOM 252 C C . GLU A 1 40 ? 16.330 5.565 4.142 1.00 17.37 ? 961 GLU A C 1 +ATOM 253 O O . GLU A 1 40 ? 15.257 6.080 3.820 1.00 15.69 ? 961 GLU A O 1 +ATOM 254 C CB . GLU A 1 40 ? 18.479 6.883 4.366 1.00 20.54 ? 961 GLU A CB 1 +ATOM 255 C CG . GLU A 1 40 ? 19.542 7.652 5.219 1.00 25.83 ? 961 GLU A CG 1 +ATOM 256 C CD . GLU A 1 40 ? 20.286 6.835 6.339 1.00 34.48 ? 961 GLU A CD 1 +ATOM 257 O OE1 . GLU A 1 40 ? 20.618 5.618 6.174 1.00 33.46 ? 961 GLU A OE1 1 +ATOM 258 O OE2 . GLU A 1 40 ? 20.574 7.457 7.412 1.00 37.58 ? 961 GLU A OE2 1 +ATOM 259 N N . VAL A 1 41 ? 16.696 4.379 3.682 1.00 16.06 ? 962 VAL A N 1 +ATOM 260 C CA . VAL A 1 41 ? 15.821 3.643 2.740 1.00 14.62 ? 962 VAL A CA 1 +ATOM 261 C C . VAL A 1 41 ? 14.570 3.109 3.422 1.00 13.77 ? 962 VAL A C 1 +ATOM 262 O O . VAL A 1 41 ? 13.469 3.263 2.888 1.00 12.59 ? 962 VAL A O 1 +ATOM 263 C CB . VAL A 1 41 ? 16.586 2.517 2.020 1.00 14.95 ? 962 VAL A CB 1 +ATOM 264 C CG1 . VAL A 1 41 ? 15.604 1.636 1.219 1.00 16.20 ? 962 VAL A CG1 1 +ATOM 265 C CG2 . VAL A 1 41 ? 17.646 3.129 1.113 1.00 15.05 ? 962 VAL A CG2 1 +ATOM 266 N N . ALA A 1 42 ? 14.725 2.501 4.603 1.00 13.06 ? 963 ALA A N 1 +ATOM 267 C CA . ALA A 1 42 ? 13.558 2.036 5.372 1.00 12.62 ? 963 ALA A CA 1 +ATOM 268 C C . ALA A 1 42 ? 12.602 3.200 5.638 1.00 13.30 ? 963 ALA A C 1 +ATOM 269 O O . ALA A 1 42 ? 11.372 3.030 5.594 1.00 12.87 ? 963 ALA A O 1 +ATOM 270 C CB . ALA A 1 42 ? 14.017 1.460 6.683 1.00 12.30 ? 963 ALA A CB 1 +ATOM 271 N N . ARG A 1 43 ? 13.166 4.363 5.970 1.00 13.98 ? 964 ARG A N 1 +ATOM 272 C CA . ARG A 1 43 ? 12.335 5.544 6.280 1.00 14.53 ? 964 ARG A CA 1 +ATOM 273 C C . ARG A 1 43 ? 11.527 5.917 5.052 1.00 15.51 ? 964 ARG A C 1 +ATOM 274 O O . ARG A 1 43 ? 10.322 6.171 5.163 1.00 16.48 ? 964 ARG A O 1 +ATOM 275 C CB . ARG A 1 43 ? 13.184 6.742 6.742 1.00 14.45 ? 964 ARG A CB 1 +ATOM 276 C CG . ARG A 1 43 ? 12.313 8.033 6.924 1.00 15.17 ? 964 ARG A CG 1 +ATOM 277 C CD . ARG A 1 43 ? 13.161 9.205 7.412 1.00 16.13 ? 964 ARG A CD 1 +ATOM 278 N NE . ARG A 1 43 ? 13.790 8.946 8.709 1.00 18.52 ? 964 ARG A NE 1 +ATOM 279 C CZ . ARG A 1 43 ? 15.095 8.886 8.939 1.00 21.13 ? 964 ARG A CZ 1 +ATOM 280 N NH1 . ARG A 1 43 ? 15.988 9.052 7.960 1.00 23.08 ? 964 ARG A NH1 1 +ATOM 281 N NH2 . ARG A 1 43 ? 15.506 8.633 10.165 1.00 23.86 ? 964 ARG A NH2 1 +ATOM 282 N N . SER A 1 44 ? 12.179 5.935 3.882 1.00 16.02 ? 965 SER A N 1 +ATOM 283 C CA . SER A 1 44 ? 11.463 6.232 2.635 1.00 16.76 ? 965 SER A CA 1 +ATOM 284 C C . SER A 1 44 ? 10.337 5.235 2.375 1.00 16.38 ? 965 SER A C 1 +ATOM 285 O O . SER A 1 44 ? 9.268 5.613 1.915 1.00 16.10 ? 965 SER A O 1 +ATOM 286 C CB . SER A 1 44 ? 12.414 6.288 1.441 1.00 16.78 ? 965 SER A CB 1 +ATOM 287 O OG . SER A 1 44 ? 13.381 7.313 1.601 1.00 18.77 ? 965 SER A OG 1 +ATOM 288 N N . ILE A 1 45 ? 10.565 3.960 2.688 1.00 16.68 ? 966 ILE A N 1 +ATOM 289 C CA . ILE A 1 45 ? 9.520 2.951 2.545 1.00 16.83 ? 966 ILE A CA 1 +ATOM 290 C C . ILE A 1 45 ? 8.338 3.233 3.471 1.00 16.76 ? 966 ILE A C 1 +ATOM 291 O O . ILE A 1 45 ? 7.189 3.230 3.043 1.00 17.67 ? 966 ILE A O 1 +ATOM 292 C CB . ILE A 1 45 ? 10.076 1.522 2.751 1.00 17.17 ? 966 ILE A CB 1 +ATOM 293 C CG1 . ILE A 1 45 ? 11.063 1.174 1.616 1.00 17.80 ? 966 ILE A CG1 1 +ATOM 294 C CG2 . ILE A 1 45 ? 8.929 0.499 2.906 1.00 16.81 ? 966 ILE A CG2 1 +ATOM 295 C CD1 . ILE A 1 45 ? 11.973 -0.020 1.936 1.00 16.60 ? 966 ILE A CD1 1 +ATOM 296 N N . LEU A 1 46 ? 8.635 3.533 4.731 1.00 17.19 ? 967 LEU A N 1 +ATOM 297 C CA . LEU A 1 46 ? 7.627 3.764 5.731 1.00 17.32 ? 967 LEU A CA 1 +ATOM 298 C C . LEU A 1 46 ? 6.756 4.987 5.370 1.00 18.40 ? 967 LEU A C 1 +ATOM 299 O O . LEU A 1 46 ? 5.510 4.943 5.494 1.00 17.81 ? 967 LEU A O 1 +ATOM 300 C CB . LEU A 1 46 ? 8.310 3.930 7.092 1.00 17.93 ? 967 LEU A CB 1 +ATOM 301 C CG . LEU A 1 46 ? 8.896 2.623 7.660 1.00 17.63 ? 967 LEU A CG 1 +ATOM 302 C CD1 . LEU A 1 46 ? 9.919 2.883 8.805 1.00 14.10 ? 967 LEU A CD1 1 +ATOM 303 C CD2 . LEU A 1 46 ? 7.760 1.644 8.073 1.00 17.92 ? 967 LEU A CD2 1 +ATOM 304 N N . ARG A 1 47 ? 7.409 6.044 4.893 1.00 18.46 ? 968 ARG A N 1 +ATOM 305 C CA . ARG A 1 47 ? 6.708 7.288 4.490 1.00 20.93 ? 968 ARG A CA 1 +ATOM 306 C C . ARG A 1 47 ? 5.846 7.060 3.263 1.00 21.84 ? 968 ARG A C 1 +ATOM 307 O O . ARG A 1 47 ? 4.677 7.513 3.190 1.00 22.36 ? 968 ARG A O 1 +ATOM 308 C CB . ARG A 1 47 ? 7.692 8.402 4.171 1.00 20.14 ? 968 ARG A CB 1 +ATOM 309 C CG . ARG A 1 47 ? 8.350 8.960 5.402 1.00 25.01 ? 968 ARG A CG 1 +ATOM 310 C CD . ARG A 1 47 ? 9.139 10.223 5.118 1.00 29.15 ? 968 ARG A CD 1 +ATOM 311 N NE . ARG A 1 47 ? 9.661 10.700 6.389 1.00 33.37 ? 968 ARG A NE 1 +ATOM 312 C CZ . ARG A 1 47 ? 10.520 11.700 6.566 1.00 32.20 ? 968 ARG A CZ 1 +ATOM 313 N NH1 . ARG A 1 47 ? 10.908 12.008 7.804 1.00 27.89 ? 968 ARG A NH1 1 +ATOM 314 N NH2 . ARG A 1 47 ? 10.985 12.375 5.523 1.00 33.89 ? 968 ARG A NH2 1 +ATOM 315 N N . GLU A 1 48 ? 6.425 6.359 2.300 1.00 22.31 ? 969 GLU A N 1 +ATOM 316 C CA . GLU A 1 48 ? 5.743 6.109 1.036 1.00 24.33 ? 969 GLU A CA 1 +ATOM 317 C C . GLU A 1 48 ? 4.463 5.289 1.207 1.00 24.53 ? 969 GLU A C 1 +ATOM 318 O O . GLU A 1 48 ? 3.438 5.560 0.556 1.00 24.35 ? 969 GLU A O 1 +ATOM 319 C CB . GLU A 1 48 ? 6.678 5.360 0.085 1.00 24.06 ? 969 GLU A CB 1 +ATOM 320 C CG . GLU A 1 48 ? 6.127 5.244 -1.347 1.00 29.10 ? 969 GLU A CG 1 +ATOM 321 C CD . GLU A 1 48 ? 6.044 6.577 -2.082 1.00 34.27 ? 969 GLU A CD 1 +ATOM 322 O OE1 . GLU A 1 48 ? 5.378 6.619 -3.129 1.00 39.51 ? 969 GLU A OE1 1 +ATOM 323 O OE2 . GLU A 1 48 ? 6.639 7.578 -1.637 1.00 37.63 ? 969 GLU A OE2 1 +ATOM 324 N N . PHE A 1 49 ? 4.525 4.273 2.052 1.00 24.55 ? 970 PHE A N 1 +ATOM 325 C CA . PHE A 1 49 ? 3.456 3.286 2.101 1.00 25.97 ? 970 PHE A CA 1 +ATOM 326 C C . PHE A 1 49 ? 2.610 3.345 3.363 1.00 27.21 ? 970 PHE A C 1 +ATOM 327 O O . PHE A 1 49 ? 1.783 2.479 3.595 1.00 26.50 ? 970 PHE A O 1 +ATOM 328 C CB . PHE A 1 49 ? 4.023 1.890 1.831 1.00 26.09 ? 970 PHE A CB 1 +ATOM 329 C CG . PHE A 1 49 ? 4.629 1.769 0.463 1.00 26.16 ? 970 PHE A CG 1 +ATOM 330 C CD1 . PHE A 1 49 ? 3.808 1.628 -0.664 1.00 26.05 ? 970 PHE A CD1 1 +ATOM 331 C CD2 . PHE A 1 49 ? 6.009 1.856 0.286 1.00 26.32 ? 970 PHE A CD2 1 +ATOM 332 C CE1 . PHE A 1 49 ? 4.364 1.557 -1.939 1.00 24.95 ? 970 PHE A CE1 1 +ATOM 333 C CE2 . PHE A 1 49 ? 6.577 1.763 -1.002 1.00 28.33 ? 970 PHE A CE2 1 +ATOM 334 C CZ . PHE A 1 49 ? 5.745 1.613 -2.107 1.00 27.54 ? 970 PHE A CZ 1 +ATOM 335 N N . ALA A 1 50 ? 2.812 4.398 4.158 1.00 29.22 ? 971 ALA A N 1 +ATOM 336 C CA . ALA A 1 50 ? 1.981 4.693 5.334 1.00 30.95 ? 971 ALA A CA 1 +ATOM 337 C C . ALA A 1 50 ? 0.496 4.713 4.985 1.00 32.25 ? 971 ALA A C 1 +ATOM 338 O O . ALA A 1 50 ? 0.099 5.245 3.938 1.00 32.15 ? 971 ALA A O 1 +ATOM 339 C CB . ALA A 1 50 ? 2.394 6.027 5.952 1.00 30.98 ? 971 ALA A CB 1 +ATOM 340 N N . PHE A 1 51 ? -0.302 4.096 5.858 1.00 33.86 ? 972 PHE A N 1 +ATOM 341 C CA . PHE A 1 51 ? -1.773 4.142 5.799 1.00 34.87 ? 972 PHE A CA 1 +ATOM 342 C C . PHE A 1 51 ? -2.341 4.236 7.217 1.00 35.41 ? 972 PHE A C 1 +ATOM 343 O O . PHE A 1 51 ? -2.067 3.351 8.036 1.00 35.98 ? 972 PHE A O 1 +ATOM 344 C CB . PHE A 1 51 ? -2.356 2.909 5.090 1.00 35.34 ? 972 PHE A CB 1 +ATOM 345 C CG . PHE A 1 51 ? -3.854 2.735 5.300 1.00 35.30 ? 972 PHE A CG 1 +ATOM 346 C CD1 . PHE A 1 51 ? -4.354 1.620 5.991 1.00 36.88 ? 972 PHE A CD1 1 +ATOM 347 C CD2 . PHE A 1 51 ? -4.757 3.690 4.824 1.00 35.91 ? 972 PHE A CD2 1 +ATOM 348 C CE1 . PHE A 1 51 ? -5.755 1.436 6.202 1.00 36.25 ? 972 PHE A CE1 1 +ATOM 349 C CE2 . PHE A 1 51 ? -6.152 3.528 5.025 1.00 37.16 ? 972 PHE A CE2 1 +ATOM 350 C CZ . PHE A 1 51 ? -6.655 2.390 5.723 1.00 36.52 ? 972 PHE A CZ 1 +ATOM 351 N N . MET B 2 1 ? 20.321 -9.325 38.937 1.00 15.91 ? 1 MET B N 1 +ATOM 352 C CA . MET B 2 1 ? 21.299 -9.028 37.853 1.00 16.40 ? 1 MET B CA 1 +ATOM 353 C C . MET B 2 1 ? 20.905 -7.682 37.267 1.00 15.70 ? 1 MET B C 1 +ATOM 354 O O . MET B 2 1 ? 19.831 -7.153 37.582 1.00 16.27 ? 1 MET B O 1 +ATOM 355 C CB . MET B 2 1 ? 21.305 -10.119 36.761 1.00 16.69 ? 1 MET B CB 1 +ATOM 356 C CG . MET B 2 1 ? 20.079 -10.100 35.815 1.00 17.98 ? 1 MET B CG 1 +ATOM 357 S SD . MET B 2 1 ? 20.020 -11.386 34.565 1.00 19.50 ? 1 MET B SD 1 +ATOM 358 C CE . MET B 2 1 ? 18.488 -11.049 33.684 1.00 17.01 ? 1 MET B CE 1 +ATOM 359 N N . GLN B 2 2 ? 21.791 -7.106 36.469 1.00 14.74 ? 2 GLN B N 1 +ATOM 360 C CA . GLN B 2 2 ? 21.512 -5.795 35.892 1.00 14.23 ? 2 GLN B CA 1 +ATOM 361 C C . GLN B 2 2 ? 21.237 -5.914 34.401 1.00 12.75 ? 2 GLN B C 1 +ATOM 362 O O . GLN B 2 2 ? 21.849 -6.714 33.695 1.00 13.93 ? 2 GLN B O 1 +ATOM 363 C CB . GLN B 2 2 ? 22.687 -4.843 36.133 1.00 14.95 ? 2 GLN B CB 1 +ATOM 364 C CG . GLN B 2 2 ? 22.796 -4.411 37.590 1.00 18.19 ? 2 GLN B CG 1 +ATOM 365 C CD . GLN B 2 2 ? 23.895 -3.378 37.781 1.00 22.13 ? 2 GLN B CD 1 +ATOM 366 O OE1 . GLN B 2 2 ? 24.858 -3.319 36.991 1.00 23.72 ? 2 GLN B OE1 1 +ATOM 367 N NE2 . GLN B 2 2 ? 23.733 -2.534 38.778 1.00 24.57 ? 2 GLN B NE2 1 +ATOM 368 N N . ILE B 2 3 ? 20.286 -5.118 33.931 1.00 12.78 ? 3 ILE B N 1 +ATOM 369 C CA . ILE B 2 3 ? 20.130 -4.925 32.491 1.00 11.71 ? 3 ILE B CA 1 +ATOM 370 C C . ILE B 2 3 ? 20.059 -3.410 32.263 1.00 11.58 ? 3 ILE B C 1 +ATOM 371 O O . ILE B 2 3 ? 19.826 -2.633 33.208 1.00 11.80 ? 3 ILE B O 1 +ATOM 372 C CB . ILE B 2 3 ? 18.851 -5.654 31.903 1.00 11.23 ? 3 ILE B CB 1 +ATOM 373 C CG1 . ILE B 2 3 ? 17.584 -5.070 32.515 1.00 11.17 ? 3 ILE B CG1 1 +ATOM 374 C CG2 . ILE B 2 3 ? 18.933 -7.205 32.098 1.00 9.27 ? 3 ILE B CG2 1 +ATOM 375 C CD1 . ILE B 2 3 ? 16.283 -5.463 31.734 1.00 13.21 ? 3 ILE B CD1 1 +ATOM 376 N N . PHE B 2 4 ? 20.244 -3.008 31.012 1.00 11.67 ? 4 PHE B N 1 +ATOM 377 C CA . PHE B 2 4 ? 20.170 -1.599 30.620 1.00 12.26 ? 4 PHE B CA 1 +ATOM 378 C C . PHE B 2 4 ? 19.021 -1.347 29.680 1.00 11.72 ? 4 PHE B C 1 +ATOM 379 O O . PHE B 2 4 ? 18.667 -2.199 28.896 1.00 12.11 ? 4 PHE B O 1 +ATOM 380 C CB . PHE B 2 4 ? 21.488 -1.156 29.947 1.00 11.90 ? 4 PHE B CB 1 +ATOM 381 C CG . PHE B 2 4 ? 22.704 -1.530 30.759 1.00 12.69 ? 4 PHE B CG 1 +ATOM 382 C CD1 . PHE B 2 4 ? 23.541 -2.564 30.356 1.00 15.11 ? 4 PHE B CD1 1 +ATOM 383 C CD2 . PHE B 2 4 ? 22.936 -0.902 31.981 1.00 15.48 ? 4 PHE B CD2 1 +ATOM 384 C CE1 . PHE B 2 4 ? 24.653 -2.943 31.146 1.00 12.97 ? 4 PHE B CE1 1 +ATOM 385 C CE2 . PHE B 2 4 ? 24.035 -1.287 32.798 1.00 15.06 ? 4 PHE B CE2 1 +ATOM 386 C CZ . PHE B 2 4 ? 24.870 -2.308 32.372 1.00 12.98 ? 4 PHE B CZ 1 +ATOM 387 N N . VAL B 2 5 ? 18.476 -0.141 29.757 1.00 12.97 ? 5 VAL B N 1 +ATOM 388 C CA . VAL B 2 5 ? 17.427 0.305 28.835 1.00 12.93 ? 5 VAL B CA 1 +ATOM 389 C C . VAL B 2 5 ? 17.846 1.658 28.252 1.00 12.96 ? 5 VAL B C 1 +ATOM 390 O O . VAL B 2 5 ? 18.009 2.625 28.978 1.00 14.02 ? 5 VAL B O 1 +ATOM 391 C CB . VAL B 2 5 ? 16.040 0.423 29.538 1.00 13.18 ? 5 VAL B CB 1 +ATOM 392 C CG1 . VAL B 2 5 ? 14.976 0.899 28.508 1.00 13.28 ? 5 VAL B CG1 1 +ATOM 393 C CG2 . VAL B 2 5 ? 15.622 -0.923 30.172 1.00 12.09 ? 5 VAL B CG2 1 +ATOM 394 N N . LYS B 2 6 ? 18.068 1.675 26.947 1.00 12.80 ? 6 LYS B N 1 +ATOM 395 C CA . LYS B 2 6 ? 18.452 2.871 26.195 1.00 14.00 ? 6 LYS B CA 1 +ATOM 396 C C . LYS B 2 6 ? 17.207 3.571 25.690 1.00 13.97 ? 6 LYS B C 1 +ATOM 397 O O . LYS B 2 6 ? 16.349 2.923 25.088 1.00 12.79 ? 6 LYS B O 1 +ATOM 398 C CB . LYS B 2 6 ? 19.285 2.428 25.005 1.00 13.69 ? 6 LYS B CB 1 +ATOM 399 C CG . LYS B 2 6 ? 19.708 3.496 24.002 1.00 20.23 ? 6 LYS B CG 1 +ATOM 400 C CD . LYS B 2 6 ? 20.974 2.989 23.329 1.00 29.71 ? 6 LYS B CD 1 +ATOM 401 C CE . LYS B 2 6 ? 21.015 3.192 21.783 1.00 31.41 ? 6 LYS B CE 1 +ATOM 402 N NZ . LYS B 2 6 ? 21.969 2.227 21.172 1.00 28.51 ? 6 LYS B NZ 1 +ATOM 403 N N . THR B 2 7 ? 17.114 4.890 25.926 1.00 13.01 ? 7 THR B N 1 +ATOM 404 C CA . THR B 2 7 ? 15.955 5.683 25.458 1.00 13.24 ? 7 THR B CA 1 +ATOM 405 C C . THR B 2 7 ? 16.374 6.496 24.228 1.00 13.62 ? 7 THR B C 1 +ATOM 406 O O . THR B 2 7 ? 17.570 6.659 23.974 1.00 13.94 ? 7 THR B O 1 +ATOM 407 C CB . THR B 2 7 ? 15.444 6.644 26.529 1.00 12.98 ? 7 THR B CB 1 +ATOM 408 O OG1 . THR B 2 7 ? 16.372 7.736 26.633 1.00 14.88 ? 7 THR B OG1 1 +ATOM 409 C CG2 . THR B 2 7 ? 15.282 5.922 27.921 1.00 14.12 ? 7 THR B CG2 1 +ATOM 410 N N . LEU B 2 8 ? 15.407 7.033 23.483 1.00 13.25 ? 8 LEU B N 1 +ATOM 411 C CA . LEU B 2 8 ? 15.754 7.760 22.274 1.00 15.24 ? 8 LEU B CA 1 +ATOM 412 C C . LEU B 2 8 ? 16.339 9.148 22.562 1.00 16.60 ? 8 LEU B C 1 +ATOM 413 O O . LEU B 2 8 ? 16.873 9.799 21.653 1.00 15.75 ? 8 LEU B O 1 +ATOM 414 C CB . LEU B 2 8 ? 14.545 7.870 21.332 1.00 14.86 ? 8 LEU B CB 1 +ATOM 415 C CG . LEU B 2 8 ? 14.107 6.528 20.732 1.00 15.58 ? 8 LEU B CG 1 +ATOM 416 C CD1 . LEU B 2 8 ? 12.753 6.631 20.075 1.00 17.48 ? 8 LEU B CD1 1 +ATOM 417 C CD2 . LEU B 2 8 ? 15.161 6.117 19.698 1.00 16.07 ? 8 LEU B CD2 1 +ATOM 418 N N . THR B 2 9 ? 16.202 9.602 23.805 1.00 18.43 ? 9 THR B N 1 +ATOM 419 C CA . THR B 2 9 ? 16.784 10.888 24.216 1.00 20.26 ? 9 THR B CA 1 +ATOM 420 C C . THR B 2 9 ? 18.248 10.739 24.626 1.00 21.05 ? 9 THR B C 1 +ATOM 421 O O . THR B 2 9 ? 18.882 11.714 25.030 1.00 22.09 ? 9 THR B O 1 +ATOM 422 C CB . THR B 2 9 ? 15.991 11.564 25.345 1.00 20.11 ? 9 THR B CB 1 +ATOM 423 O OG1 . THR B 2 9 ? 16.061 10.777 26.554 1.00 21.14 ? 9 THR B OG1 1 +ATOM 424 C CG2 . THR B 2 9 ? 14.558 11.751 24.910 1.00 19.69 ? 9 THR B CG2 1 +ATOM 425 N N . GLY B 2 10 ? 18.769 9.527 24.482 1.00 19.19 ? 10 GLY B N 1 +ATOM 426 C CA . GLY B 2 10 ? 20.146 9.197 24.802 1.00 20.20 ? 10 GLY B CA 1 +ATOM 427 C C . GLY B 2 10 ? 20.370 8.687 26.216 1.00 19.93 ? 10 GLY B C 1 +ATOM 428 O O . GLY B 2 10 ? 21.514 8.465 26.602 1.00 20.74 ? 10 GLY B O 1 +ATOM 429 N N . LYS B 2 11 ? 19.306 8.554 27.019 1.00 18.89 ? 11 LYS B N 1 +ATOM 430 C CA . LYS B 2 11 ? 19.500 8.068 28.399 1.00 19.18 ? 11 LYS B CA 1 +ATOM 431 C C . LYS B 2 11 ? 19.715 6.546 28.457 1.00 18.08 ? 11 LYS B C 1 +ATOM 432 O O . LYS B 2 11 ? 19.099 5.819 27.671 1.00 18.04 ? 11 LYS B O 1 +ATOM 433 C CB . LYS B 2 11 ? 18.351 8.474 29.346 1.00 19.46 ? 11 LYS B CB 1 +ATOM 434 C CG . LYS B 2 11 ? 18.521 7.807 30.728 1.00 24.05 ? 11 LYS B CG 1 +ATOM 435 C CD . LYS B 2 11 ? 17.949 8.515 31.931 1.00 31.27 ? 11 LYS B CD 1 +ATOM 436 C CE . LYS B 2 11 ? 18.931 8.427 33.159 1.00 33.41 ? 11 LYS B CE 1 +ATOM 437 N NZ . LYS B 2 11 ? 19.517 7.078 33.510 1.00 33.80 ? 11 LYS B NZ 1 +ATOM 438 N N . THR B 2 12 ? 20.602 6.091 29.361 1.00 16.97 ? 12 THR B N 1 +ATOM 439 C CA . THR B 2 12 ? 20.765 4.664 29.717 1.00 16.20 ? 12 THR B CA 1 +ATOM 440 C C . THR B 2 12 ? 20.286 4.452 31.164 1.00 16.98 ? 12 THR B C 1 +ATOM 441 O O . THR B 2 12 ? 20.892 4.972 32.132 1.00 17.54 ? 12 THR B O 1 +ATOM 442 C CB . THR B 2 12 ? 22.215 4.180 29.600 1.00 16.18 ? 12 THR B CB 1 +ATOM 443 O OG1 . THR B 2 12 ? 22.655 4.288 28.241 1.00 15.87 ? 12 THR B OG1 1 +ATOM 444 C CG2 . THR B 2 12 ? 22.359 2.692 30.042 1.00 17.82 ? 12 THR B CG2 1 +ATOM 445 N N . ILE B 2 13 ? 19.191 3.713 31.301 1.00 15.35 ? 13 ILE B N 1 +ATOM 446 C CA . ILE B 2 13 ? 18.602 3.373 32.594 1.00 15.55 ? 13 ILE B CA 1 +ATOM 447 C C . ILE B 2 13 ? 19.157 2.005 32.996 1.00 14.70 ? 13 ILE B C 1 +ATOM 448 O O . ILE B 2 13 ? 19.183 1.108 32.173 1.00 13.51 ? 13 ILE B O 1 +ATOM 449 C CB . ILE B 2 13 ? 17.055 3.271 32.470 1.00 15.31 ? 13 ILE B CB 1 +ATOM 450 C CG1 . ILE B 2 13 ? 16.469 4.570 31.870 1.00 17.04 ? 13 ILE B CG1 1 +ATOM 451 C CG2 . ILE B 2 13 ? 16.414 2.926 33.820 1.00 16.42 ? 13 ILE B CG2 1 +ATOM 452 C CD1 . ILE B 2 13 ? 15.091 4.425 31.274 1.00 19.50 ? 13 ILE B CD1 1 +ATOM 453 N N . THR B 2 14 ? 19.614 1.861 34.237 1.00 13.93 ? 14 THR B N 1 +ATOM 454 C CA . THR B 2 14 ? 20.043 0.539 34.723 1.00 14.56 ? 14 THR B CA 1 +ATOM 455 C C . THR B 2 14 ? 18.952 -0.013 35.627 1.00 14.87 ? 14 THR B C 1 +ATOM 456 O O . THR B 2 14 ? 18.435 0.696 36.510 1.00 15.34 ? 14 THR B O 1 +ATOM 457 C CB . THR B 2 14 ? 21.367 0.617 35.511 1.00 15.33 ? 14 THR B CB 1 +ATOM 458 O OG1 . THR B 2 14 ? 22.364 1.190 34.676 1.00 14.53 ? 14 THR B OG1 1 +ATOM 459 C CG2 . THR B 2 14 ? 21.848 -0.795 35.914 1.00 15.54 ? 14 THR B CG2 1 +ATOM 460 N N . LEU B 2 15 ? 18.588 -1.275 35.408 1.00 13.90 ? 15 LEU B N 1 +ATOM 461 C CA . LEU B 2 15 ? 17.535 -1.891 36.207 1.00 14.97 ? 15 LEU B CA 1 +ATOM 462 C C . LEU B 2 15 ? 18.125 -3.053 36.960 1.00 14.85 ? 15 LEU B C 1 +ATOM 463 O O . LEU B 2 15 ? 19.019 -3.723 36.445 1.00 14.36 ? 15 LEU B O 1 +ATOM 464 C CB . LEU B 2 15 ? 16.443 -2.420 35.279 1.00 14.12 ? 15 LEU B CB 1 +ATOM 465 C CG . LEU B 2 15 ? 15.231 -1.579 34.875 1.00 18.21 ? 15 LEU B CG 1 +ATOM 466 C CD1 . LEU B 2 15 ? 15.116 -0.048 35.311 1.00 13.78 ? 15 LEU B CD1 1 +ATOM 467 C CD2 . LEU B 2 15 ? 14.719 -1.962 33.470 1.00 15.04 ? 15 LEU B CD2 1 +ATOM 468 N N . GLU B 2 16 ? 17.585 -3.287 38.151 1.00 14.77 ? 16 GLU B N 1 +ATOM 469 C CA . GLU B 2 16 ? 17.862 -4.469 38.966 1.00 16.25 ? 16 GLU B CA 1 +ATOM 470 C C . GLU B 2 16 ? 16.737 -5.492 38.754 1.00 16.07 ? 16 GLU B C 1 +ATOM 471 O O . GLU B 2 16 ? 15.584 -5.227 39.081 1.00 17.13 ? 16 GLU B O 1 +ATOM 472 C CB . GLU B 2 16 ? 17.880 -4.025 40.423 1.00 17.13 ? 16 GLU B CB 1 +ATOM 473 C CG . GLU B 2 16 ? 18.931 -4.662 41.287 1.00 23.20 ? 16 GLU B CG 1 +ATOM 474 C CD . GLU B 2 16 ? 20.347 -4.659 40.685 1.00 23.29 ? 16 GLU B CD 1 +ATOM 475 O OE1 . GLU B 2 16 ? 21.108 -3.625 40.657 1.00 25.58 ? 16 GLU B OE1 1 +ATOM 476 O OE2 . GLU B 2 16 ? 20.690 -5.752 40.256 1.00 24.18 ? 16 GLU B OE2 1 +ATOM 477 N N . VAL B 2 17 ? 17.066 -6.629 38.169 1.00 15.60 ? 17 VAL B N 1 +ATOM 478 C CA . VAL B 2 17 ? 16.038 -7.594 37.731 1.00 15.51 ? 17 VAL B CA 1 +ATOM 479 C C . VAL B 2 17 ? 16.452 -9.035 38.048 1.00 16.38 ? 17 VAL B C 1 +ATOM 480 O O . VAL B 2 17 ? 17.625 -9.301 38.332 1.00 17.00 ? 17 VAL B O 1 +ATOM 481 C CB . VAL B 2 17 ? 15.721 -7.452 36.193 1.00 14.95 ? 17 VAL B CB 1 +ATOM 482 C CG1 . VAL B 2 17 ? 15.222 -6.034 35.841 1.00 13.62 ? 17 VAL B CG1 1 +ATOM 483 C CG2 . VAL B 2 17 ? 16.950 -7.822 35.326 1.00 14.38 ? 17 VAL B CG2 1 +ATOM 484 N N . GLU B 2 18 ? 15.497 -9.963 37.974 1.00 16.26 ? 18 GLU B N 1 +ATOM 485 C CA . GLU B 2 18 ? 15.820 -11.380 37.980 1.00 17.82 ? 18 GLU B CA 1 +ATOM 486 C C . GLU B 2 18 ? 15.400 -11.942 36.640 1.00 17.52 ? 18 GLU B C 1 +ATOM 487 O O . GLU B 2 18 ? 14.523 -11.365 36.004 1.00 16.89 ? 18 GLU B O 1 +ATOM 488 C CB . GLU B 2 18 ? 15.067 -12.101 39.128 1.00 19.08 ? 18 GLU B CB 1 +ATOM 489 C CG . GLU B 2 18 ? 15.542 -11.721 40.530 1.00 23.64 ? 18 GLU B CG 1 +ATOM 490 C CD . GLU B 2 18 ? 17.028 -11.973 40.789 1.00 28.22 ? 18 GLU B CD 1 +ATOM 491 O OE1 . GLU B 2 18 ? 17.675 -12.767 40.078 1.00 34.41 ? 18 GLU B OE1 1 +ATOM 492 O OE2 . GLU B 2 18 ? 17.567 -11.361 41.717 1.00 32.93 ? 18 GLU B OE2 1 +ATOM 493 N N . PRO B 2 19 ? 16.000 -13.079 36.205 1.00 17.76 ? 19 PRO B N 1 +ATOM 494 C CA . PRO B 2 19 ? 15.601 -13.705 34.948 1.00 17.64 ? 19 PRO B CA 1 +ATOM 495 C C . PRO B 2 19 ? 14.102 -13.986 34.845 1.00 16.53 ? 19 PRO B C 1 +ATOM 496 O O . PRO B 2 19 ? 13.555 -13.923 33.755 1.00 16.64 ? 19 PRO B O 1 +ATOM 497 C CB . PRO B 2 19 ? 16.400 -15.025 34.964 1.00 17.83 ? 19 PRO B CB 1 +ATOM 498 C CG . PRO B 2 19 ? 17.640 -14.650 35.706 1.00 20.25 ? 19 PRO B CG 1 +ATOM 499 C CD . PRO B 2 19 ? 17.104 -13.833 36.849 1.00 18.14 ? 19 PRO B CD 1 +ATOM 500 N N . SER B 2 20 ? 13.447 -14.260 35.975 1.00 16.01 ? 20 SER B N 1 +ATOM 501 C CA . SER B 2 20 ? 12.006 -14.581 36.005 1.00 16.35 ? 20 SER B CA 1 +ATOM 502 C C . SER B 2 20 ? 11.091 -13.358 35.996 1.00 16.55 ? 20 SER B C 1 +ATOM 503 O O . SER B 2 20 ? 9.862 -13.504 35.968 1.00 15.67 ? 20 SER B O 1 +ATOM 504 C CB . SER B 2 20 ? 11.702 -15.445 37.259 1.00 16.18 ? 20 SER B CB 1 +ATOM 505 O OG . SER B 2 20 ? 12.043 -14.709 38.434 1.00 16.54 ? 20 SER B OG 1 +ATOM 506 N N . ASP B 2 21 ? 11.659 -12.144 36.052 1.00 16.21 ? 21 ASP B N 1 +ATOM 507 C CA . ASP B 2 21 ? 10.830 -10.924 36.009 1.00 16.71 ? 21 ASP B CA 1 +ATOM 508 C C . ASP B 2 21 ? 10.072 -10.896 34.687 1.00 16.47 ? 21 ASP B C 1 +ATOM 509 O O . ASP B 2 21 ? 10.676 -11.103 33.613 1.00 15.25 ? 21 ASP B O 1 +ATOM 510 C CB . ASP B 2 21 ? 11.670 -9.626 36.155 1.00 16.96 ? 21 ASP B CB 1 +ATOM 511 C CG . ASP B 2 21 ? 12.139 -9.360 37.593 1.00 20.97 ? 21 ASP B CG 1 +ATOM 512 O OD1 . ASP B 2 21 ? 11.796 -10.126 38.511 1.00 25.48 ? 21 ASP B OD1 1 +ATOM 513 O OD2 . ASP B 2 21 ? 12.862 -8.372 37.800 1.00 20.86 ? 21 ASP B OD2 1 +ATOM 514 N N . THR B 2 22 ? 8.771 -10.611 34.767 1.00 16.43 ? 22 THR B N 1 +ATOM 515 C CA . THR B 2 22 ? 7.955 -10.412 33.564 1.00 16.21 ? 22 THR B CA 1 +ATOM 516 C C . THR B 2 22 ? 8.250 -9.091 32.916 1.00 15.80 ? 22 THR B C 1 +ATOM 517 O O . THR B 2 22 ? 8.744 -8.196 33.574 1.00 14.79 ? 22 THR B O 1 +ATOM 518 C CB . THR B 2 22 ? 6.443 -10.454 33.847 1.00 17.05 ? 22 THR B CB 1 +ATOM 519 O OG1 . THR B 2 22 ? 6.044 -9.344 34.666 1.00 17.18 ? 22 THR B OG1 1 +ATOM 520 C CG2 . THR B 2 22 ? 6.110 -11.763 34.518 1.00 19.08 ? 22 THR B CG2 1 +ATOM 521 N N . ILE B 2 23 ? 7.883 -8.953 31.642 1.00 14.89 ? 23 ILE B N 1 +ATOM 522 C CA . ILE B 2 23 ? 8.051 -7.697 30.942 1.00 15.50 ? 23 ILE B CA 1 +ATOM 523 C C . ILE B 2 23 ? 7.244 -6.592 31.655 1.00 15.93 ? 23 ILE B C 1 +ATOM 524 O O . ILE B 2 23 ? 7.703 -5.453 31.758 1.00 15.88 ? 23 ILE B O 1 +ATOM 525 C CB . ILE B 2 23 ? 7.691 -7.825 29.446 1.00 15.10 ? 23 ILE B CB 1 +ATOM 526 C CG1 . ILE B 2 23 ? 8.600 -8.868 28.757 1.00 15.06 ? 23 ILE B CG1 1 +ATOM 527 C CG2 . ILE B 2 23 ? 7.818 -6.463 28.726 1.00 16.29 ? 23 ILE B CG2 1 +ATOM 528 C CD1 . ILE B 2 23 ? 10.102 -8.661 29.000 1.00 15.53 ? 23 ILE B CD1 1 +ATOM 529 N N . GLU B 2 24 ? 6.063 -6.930 32.170 1.00 15.42 ? 24 GLU B N 1 +ATOM 530 C CA . GLU B 2 24 ? 5.291 -5.936 32.917 1.00 17.03 ? 24 GLU B CA 1 +ATOM 531 C C . GLU B 2 24 ? 6.033 -5.475 34.183 1.00 16.28 ? 24 GLU B C 1 +ATOM 532 O O . GLU B 2 24 ? 6.012 -4.289 34.507 1.00 16.62 ? 24 GLU B O 1 +ATOM 533 C CB . GLU B 2 24 ? 3.891 -6.472 33.265 1.00 17.92 ? 24 GLU B CB 1 +ATOM 534 C CG . GLU B 2 24 ? 2.949 -5.431 33.925 1.00 23.25 ? 24 GLU B CG 1 +ATOM 535 C CD . GLU B 2 24 ? 2.451 -4.325 32.966 1.00 26.62 ? 24 GLU B CD 1 +ATOM 536 O OE1 . GLU B 2 24 ? 2.527 -4.438 31.729 1.00 29.92 ? 24 GLU B OE1 1 +ATOM 537 O OE2 . GLU B 2 24 ? 1.962 -3.307 33.467 1.00 30.11 ? 24 GLU B OE2 1 +ATOM 538 N N . ASN B 2 25 ? 6.655 -6.409 34.899 1.00 16.22 ? 25 ASN B N 1 +ATOM 539 C CA . ASN B 2 25 ? 7.526 -6.083 36.031 1.00 16.41 ? 25 ASN B CA 1 +ATOM 540 C C . ASN B 2 25 ? 8.602 -5.061 35.587 1.00 15.60 ? 25 ASN B C 1 +ATOM 541 O O . ASN B 2 25 ? 8.905 -4.097 36.306 1.00 15.08 ? 25 ASN B O 1 +ATOM 542 C CB . ASN B 2 25 ? 8.282 -7.327 36.564 1.00 16.96 ? 25 ASN B CB 1 +ATOM 543 C CG . ASN B 2 25 ? 7.413 -8.334 37.363 1.00 21.32 ? 25 ASN B CG 1 +ATOM 544 O OD1 . ASN B 2 25 ? 7.842 -9.512 37.609 1.00 22.35 ? 25 ASN B OD1 1 +ATOM 545 N ND2 . ASN B 2 25 ? 6.232 -7.910 37.773 1.00 21.97 ? 25 ASN B ND2 1 +ATOM 546 N N . VAL B 2 26 ? 9.227 -5.328 34.436 1.00 14.67 ? 26 VAL B N 1 +ATOM 547 C CA . VAL B 2 26 ? 10.305 -4.467 33.933 1.00 14.54 ? 26 VAL B CA 1 +ATOM 548 C C . VAL B 2 26 ? 9.775 -3.046 33.646 1.00 15.03 ? 26 VAL B C 1 +ATOM 549 O O . VAL B 2 26 ? 10.411 -2.029 33.993 1.00 14.94 ? 26 VAL B O 1 +ATOM 550 C CB . VAL B 2 26 ? 10.979 -5.095 32.701 1.00 14.22 ? 26 VAL B CB 1 +ATOM 551 C CG1 . VAL B 2 26 ? 11.804 -4.071 31.936 1.00 15.08 ? 26 VAL B CG1 1 +ATOM 552 C CG2 . VAL B 2 26 ? 11.841 -6.296 33.129 1.00 15.55 ? 26 VAL B CG2 1 +ATOM 553 N N . LYS B 2 27 ? 8.605 -2.991 33.020 1.00 14.54 ? 27 LYS B N 1 +ATOM 554 C CA . LYS B 2 27 ? 7.909 -1.722 32.764 1.00 14.54 ? 27 LYS B CA 1 +ATOM 555 C C . LYS B 2 27 ? 7.617 -0.940 34.046 1.00 15.23 ? 27 LYS B C 1 +ATOM 556 O O . LYS B 2 27 ? 7.796 0.282 34.094 1.00 15.55 ? 27 LYS B O 1 +ATOM 557 C CB . LYS B 2 27 ? 6.620 -2.007 31.995 1.00 15.49 ? 27 LYS B CB 1 +ATOM 558 C CG . LYS B 2 27 ? 6.895 -2.394 30.518 1.00 14.74 ? 27 LYS B CG 1 +ATOM 559 C CD . LYS B 2 27 ? 5.561 -2.647 29.710 1.00 14.76 ? 27 LYS B CD 1 +ATOM 560 C CE . LYS B 2 27 ? 5.846 -3.019 28.255 1.00 15.49 ? 27 LYS B CE 1 +ATOM 561 N NZ . LYS B 2 27 ? 4.525 -2.903 27.576 1.00 21.95 ? 27 LYS B NZ 1 +ATOM 562 N N . ALA B 2 28 ? 7.185 -1.660 35.081 1.00 14.94 ? 28 ALA B N 1 +ATOM 563 C CA . ALA B 2 28 ? 6.938 -1.087 36.411 1.00 15.55 ? 28 ALA B CA 1 +ATOM 564 C C . ALA B 2 28 ? 8.223 -0.495 37.024 1.00 15.22 ? 28 ALA B C 1 +ATOM 565 O O . ALA B 2 28 ? 8.191 0.585 37.606 1.00 15.26 ? 28 ALA B O 1 +ATOM 566 C CB . ALA B 2 28 ? 6.317 -2.161 37.330 1.00 16.07 ? 28 ALA B CB 1 +ATOM 567 N N . LYS B 2 29 ? 9.342 -1.204 36.892 1.00 14.81 ? 29 LYS B N 1 +ATOM 568 C CA . LYS B 2 29 ? 10.652 -0.682 37.334 1.00 14.63 ? 29 LYS B CA 1 +ATOM 569 C C . LYS B 2 29 ? 11.085 0.565 36.579 1.00 15.05 ? 29 LYS B C 1 +ATOM 570 O O . LYS B 2 29 ? 11.622 1.500 37.157 1.00 14.93 ? 29 LYS B O 1 +ATOM 571 C CB . LYS B 2 29 ? 11.731 -1.764 37.181 1.00 14.83 ? 29 LYS B CB 1 +ATOM 572 C CG . LYS B 2 29 ? 11.565 -2.939 38.133 1.00 15.17 ? 29 LYS B CG 1 +ATOM 573 C CD . LYS B 2 29 ? 12.550 -4.041 37.802 1.00 17.16 ? 29 LYS B CD 1 +ATOM 574 C CE . LYS B 2 29 ? 12.213 -5.304 38.547 1.00 20.24 ? 29 LYS B CE 1 +ATOM 575 N NZ . LYS B 2 29 ? 12.605 -5.104 39.938 1.00 23.73 ? 29 LYS B NZ 1 +ATOM 576 N N . ILE B 2 30 ? 10.886 0.573 35.270 1.00 15.34 ? 30 ILE B N 1 +ATOM 577 C CA . ILE B 2 30 ? 11.157 1.768 34.476 1.00 15.65 ? 30 ILE B CA 1 +ATOM 578 C C . ILE B 2 30 ? 10.274 2.938 34.931 1.00 17.37 ? 30 ILE B C 1 +ATOM 579 O O . ILE B 2 30 ? 10.749 4.083 35.077 1.00 18.37 ? 30 ILE B O 1 +ATOM 580 C CB . ILE B 2 30 ? 10.946 1.490 32.980 1.00 15.67 ? 30 ILE B CB 1 +ATOM 581 C CG1 . ILE B 2 30 ? 11.958 0.455 32.485 1.00 15.70 ? 30 ILE B CG1 1 +ATOM 582 C CG2 . ILE B 2 30 ? 11.060 2.804 32.162 1.00 15.16 ? 30 ILE B CG2 1 +ATOM 583 C CD1 . ILE B 2 30 ? 11.792 0.123 31.004 1.00 11.25 ? 30 ILE B CD1 1 +ATOM 584 N N . GLN B 2 31 ? 9.004 2.663 35.178 1.00 18.29 ? 31 GLN B N 1 +ATOM 585 C CA . GLN B 2 31 ? 8.119 3.688 35.755 1.00 20.51 ? 31 GLN B CA 1 +ATOM 586 C C . GLN B 2 31 ? 8.627 4.220 37.100 1.00 21.50 ? 31 GLN B C 1 +ATOM 587 O O . GLN B 2 31 ? 8.598 5.417 37.319 1.00 21.57 ? 31 GLN B O 1 +ATOM 588 C CB . GLN B 2 31 ? 6.713 3.131 35.943 1.00 20.55 ? 31 GLN B CB 1 +ATOM 589 C CG . GLN B 2 31 ? 5.721 4.104 36.593 1.00 22.20 ? 31 GLN B CG 1 +ATOM 590 C CD . GLN B 2 31 ? 4.377 3.475 36.784 1.00 22.00 ? 31 GLN B CD 1 +ATOM 591 O OE1 . GLN B 2 31 ? 4.271 2.268 36.997 1.00 26.92 ? 31 GLN B OE1 1 +ATOM 592 N NE2 . GLN B 2 31 ? 3.329 4.275 36.685 1.00 23.37 ? 31 GLN B NE2 1 +ATOM 593 N N . ASP B 2 32 ? 9.039 3.329 38.004 1.00 22.74 ? 32 ASP B N 1 +ATOM 594 C CA . ASP B 2 32 ? 9.551 3.744 39.332 1.00 25.02 ? 32 ASP B CA 1 +ATOM 595 C C . ASP B 2 32 ? 10.720 4.673 39.203 1.00 26.50 ? 32 ASP B C 1 +ATOM 596 O O . ASP B 2 32 ? 10.798 5.683 39.902 1.00 26.87 ? 32 ASP B O 1 +ATOM 597 C CB . ASP B 2 32 ? 9.944 2.548 40.191 1.00 25.21 ? 32 ASP B CB 1 +ATOM 598 C CG . ASP B 2 32 ? 8.746 1.744 40.632 1.00 26.49 ? 32 ASP B CG 1 +ATOM 599 O OD1 . ASP B 2 32 ? 8.930 0.636 41.159 1.00 28.74 ? 32 ASP B OD1 1 +ATOM 600 O OD2 . ASP B 2 32 ? 7.607 2.221 40.446 1.00 28.32 ? 32 ASP B OD2 1 +ATOM 601 N N . LYS B 2 33 ? 11.632 4.380 38.292 1.00 28.14 ? 33 LYS B N 1 +ATOM 602 C CA . LYS B 2 33 ? 12.768 5.278 38.214 1.00 30.00 ? 33 LYS B CA 1 +ATOM 603 C C . LYS B 2 33 ? 12.706 6.460 37.225 1.00 30.34 ? 33 LYS B C 1 +ATOM 604 O O . LYS B 2 33 ? 13.441 7.432 37.409 1.00 30.91 ? 33 LYS B O 1 +ATOM 605 C CB . LYS B 2 33 ? 14.088 4.523 38.217 1.00 30.67 ? 33 LYS B CB 1 +ATOM 606 C CG . LYS B 2 33 ? 14.464 3.806 36.989 1.00 31.19 ? 33 LYS B CG 1 +ATOM 607 C CD . LYS B 2 33 ? 15.953 3.581 37.087 1.00 32.07 ? 33 LYS B CD 1 +ATOM 608 C CE . LYS B 2 33 ? 16.342 2.813 38.335 1.00 31.66 ? 33 LYS B CE 1 +ATOM 609 N NZ . LYS B 2 33 ? 17.812 2.883 38.485 1.00 31.25 ? 33 LYS B NZ 1 +ATOM 610 N N . GLU B 2 34 ? 11.787 6.414 36.262 1.00 30.72 ? 34 GLU B N 1 +ATOM 611 C CA . GLU B 2 34 ? 11.649 7.453 35.240 1.00 31.62 ? 34 GLU B CA 1 +ATOM 612 C C . GLU B 2 34 ? 10.294 8.164 35.125 1.00 31.65 ? 34 GLU B C 1 +ATOM 613 O O . GLU B 2 34 ? 10.196 9.194 34.462 1.00 32.00 ? 34 GLU B O 1 +ATOM 614 C CB . GLU B 2 34 ? 12.047 6.886 33.867 1.00 32.17 ? 34 GLU B CB 1 +ATOM 615 C CG . GLU B 2 34 ? 13.501 6.419 33.817 1.00 32.97 ? 34 GLU B CG 1 +ATOM 616 C CD . GLU B 2 34 ? 14.459 7.569 33.652 1.00 37.21 ? 34 GLU B CD 1 +ATOM 617 O OE1 . GLU B 2 34 ? 14.128 8.471 32.841 1.00 38.91 ? 34 GLU B OE1 1 +ATOM 618 O OE2 . GLU B 2 34 ? 15.519 7.586 34.331 1.00 37.72 ? 34 GLU B OE2 1 +ATOM 619 N N . GLY B 2 35 ? 9.245 7.618 35.727 1.00 31.32 ? 35 GLY B N 1 +ATOM 620 C CA . GLY B 2 35 ? 7.917 8.229 35.617 1.00 31.36 ? 35 GLY B CA 1 +ATOM 621 C C . GLY B 2 35 ? 7.029 7.882 34.430 1.00 31.77 ? 35 GLY B C 1 +ATOM 622 O O . GLY B 2 35 ? 5.921 8.424 34.301 1.00 32.59 ? 35 GLY B O 1 +ATOM 623 N N . ILE B 2 36 ? 7.478 6.972 33.564 1.00 31.04 ? 36 ILE B N 1 +ATOM 624 C CA . ILE B 2 36 ? 6.678 6.585 32.409 1.00 30.20 ? 36 ILE B CA 1 +ATOM 625 C C . ILE B 2 36 ? 5.754 5.436 32.767 1.00 29.37 ? 36 ILE B C 1 +ATOM 626 O O . ILE B 2 36 ? 6.252 4.397 33.197 1.00 29.40 ? 36 ILE B O 1 +ATOM 627 C CB . ILE B 2 36 ? 7.576 6.132 31.218 1.00 30.44 ? 36 ILE B CB 1 +ATOM 628 C CG1 . ILE B 2 36 ? 8.696 7.150 30.982 1.00 31.04 ? 36 ILE B CG1 1 +ATOM 629 C CG2 . ILE B 2 36 ? 6.702 5.904 29.954 1.00 29.85 ? 36 ILE B CG2 1 +ATOM 630 C CD1 . ILE B 2 36 ? 10.019 6.576 30.547 1.00 30.80 ? 36 ILE B CD1 1 +ATOM 631 N N . PRO B 2 37 ? 4.419 5.603 32.567 1.00 28.29 ? 37 PRO B N 1 +ATOM 632 C CA . PRO B 2 37 ? 3.463 4.528 32.750 1.00 27.75 ? 37 PRO B CA 1 +ATOM 633 C C . PRO B 2 37 ? 3.795 3.353 31.832 1.00 26.72 ? 37 PRO B C 1 +ATOM 634 O O . PRO B 2 37 ? 4.243 3.579 30.699 1.00 25.06 ? 37 PRO B O 1 +ATOM 635 C CB . PRO B 2 37 ? 2.131 5.160 32.341 1.00 27.98 ? 37 PRO B CB 1 +ATOM 636 C CG . PRO B 2 37 ? 2.349 6.638 32.572 1.00 29.61 ? 37 PRO B CG 1 +ATOM 637 C CD . PRO B 2 37 ? 3.748 6.847 32.141 1.00 29.11 ? 37 PRO B CD 1 +ATOM 638 N N . PRO B 2 38 ? 3.630 2.112 32.343 1.00 26.76 ? 38 PRO B N 1 +ATOM 639 C CA . PRO B 2 38 ? 3.782 0.895 31.552 1.00 27.16 ? 38 PRO B CA 1 +ATOM 640 C C . PRO B 2 38 ? 3.072 0.916 30.191 1.00 28.28 ? 38 PRO B C 1 +ATOM 641 O O . PRO B 2 38 ? 3.617 0.388 29.233 1.00 28.29 ? 38 PRO B O 1 +ATOM 642 C CB . PRO B 2 38 ? 3.233 -0.182 32.477 1.00 27.53 ? 38 PRO B CB 1 +ATOM 643 C CG . PRO B 2 38 ? 3.655 0.308 33.833 1.00 27.04 ? 38 PRO B CG 1 +ATOM 644 C CD . PRO B 2 38 ? 3.378 1.796 33.767 1.00 26.73 ? 38 PRO B CD 1 +ATOM 645 N N . ASP B 2 39 ? 1.892 1.534 30.082 1.00 29.12 ? 39 ASP B N 1 +ATOM 646 C CA . ASP B 2 39 ? 1.203 1.526 28.784 1.00 29.42 ? 39 ASP B CA 1 +ATOM 647 C C . ASP B 2 39 ? 1.763 2.486 27.734 1.00 28.73 ? 39 ASP B C 1 +ATOM 648 O O . ASP B 2 39 ? 1.391 2.397 26.552 1.00 30.24 ? 39 ASP B O 1 +ATOM 649 C CB . ASP B 2 39 ? -0.316 1.689 28.901 1.00 30.44 ? 39 ASP B CB 1 +ATOM 650 C CG . ASP B 2 39 ? -0.711 2.815 29.777 1.00 31.39 ? 39 ASP B CG 1 +ATOM 651 O OD1 . ASP B 2 39 ? -1.710 2.618 30.475 1.00 34.65 ? 39 ASP B OD1 1 +ATOM 652 O OD2 . ASP B 2 39 ? -0.037 3.874 29.804 1.00 33.73 ? 39 ASP B OD2 1 +ATOM 653 N N . GLN B 2 40 ? 2.624 3.407 28.143 1.00 27.04 ? 40 GLN B N 1 +ATOM 654 C CA . GLN B 2 40 ? 3.356 4.207 27.169 1.00 25.59 ? 40 GLN B CA 1 +ATOM 655 C C . GLN B 2 40 ? 4.691 3.622 26.712 1.00 22.77 ? 40 GLN B C 1 +ATOM 656 O O . GLN B 2 40 ? 5.397 4.256 25.942 1.00 21.80 ? 40 GLN B O 1 +ATOM 657 C CB . GLN B 2 40 ? 3.539 5.623 27.659 1.00 26.47 ? 40 GLN B CB 1 +ATOM 658 C CG . GLN B 2 40 ? 2.194 6.356 27.593 1.00 30.34 ? 40 GLN B CG 1 +ATOM 659 C CD . GLN B 2 40 ? 2.044 7.350 28.667 1.00 33.09 ? 40 GLN B CD 1 +ATOM 660 O OE1 . GLN B 2 40 ? 0.974 7.437 29.300 1.00 38.76 ? 40 GLN B OE1 1 +ATOM 661 N NE2 . GLN B 2 40 ? 3.100 8.128 28.908 1.00 34.76 ? 40 GLN B NE2 1 +ATOM 662 N N . GLN B 2 41 ? 5.010 2.422 27.169 1.00 18.59 ? 41 GLN B N 1 +ATOM 663 C CA . GLN B 2 41 ? 6.344 1.873 26.962 1.00 16.63 ? 41 GLN B CA 1 +ATOM 664 C C . GLN B 2 41 ? 6.296 0.780 25.884 1.00 16.44 ? 41 GLN B C 1 +ATOM 665 O O . GLN B 2 41 ? 5.459 -0.128 25.926 1.00 17.03 ? 41 GLN B O 1 +ATOM 666 C CB . GLN B 2 41 ? 6.861 1.288 28.272 1.00 15.78 ? 41 GLN B CB 1 +ATOM 667 C CG . GLN B 2 41 ? 7.216 2.349 29.341 1.00 14.03 ? 41 GLN B CG 1 +ATOM 668 C CD . GLN B 2 41 ? 7.708 1.710 30.597 1.00 17.41 ? 41 GLN B CD 1 +ATOM 669 O OE1 . GLN B 2 41 ? 8.464 0.736 30.554 1.00 14.32 ? 41 GLN B OE1 1 +ATOM 670 N NE2 . GLN B 2 41 ? 7.260 2.236 31.749 1.00 16.33 ? 41 GLN B NE2 1 +ATOM 671 N N . ARG B 2 42 ? 7.201 0.852 24.926 1.00 16.11 ? 42 ARG B N 1 +ATOM 672 C CA . ARG B 2 42 ? 7.443 -0.316 24.072 1.00 15.66 ? 42 ARG B CA 1 +ATOM 673 C C . ARG B 2 42 ? 8.908 -0.692 24.229 1.00 15.54 ? 42 ARG B C 1 +ATOM 674 O O . ARG B 2 42 ? 9.776 0.192 24.132 1.00 14.66 ? 42 ARG B O 1 +ATOM 675 C CB . ARG B 2 42 ? 7.139 0.019 22.624 1.00 17.32 ? 42 ARG B CB 1 +ATOM 676 C CG . ARG B 2 42 ? 5.684 0.346 22.378 1.00 21.67 ? 42 ARG B CG 1 +ATOM 677 C CD . ARG B 2 42 ? 4.786 -0.854 22.733 1.00 26.53 ? 42 ARG B CD 1 +ATOM 678 N NE . ARG B 2 42 ? 3.425 -0.485 22.379 1.00 33.24 ? 42 ARG B NE 1 +ATOM 679 C CZ . ARG B 2 42 ? 2.576 0.130 23.197 1.00 35.30 ? 42 ARG B CZ 1 +ATOM 680 N NH1 . ARG B 2 42 ? 2.911 0.411 24.452 1.00 36.06 ? 42 ARG B NH1 1 +ATOM 681 N NH2 . ARG B 2 42 ? 1.381 0.468 22.743 1.00 38.14 ? 42 ARG B NH2 1 +ATOM 682 N N . LEU B 2 43 ? 9.175 -1.975 24.485 1.00 14.42 ? 43 LEU B N 1 +ATOM 683 C CA . LEU B 2 43 ? 10.552 -2.492 24.637 1.00 13.08 ? 43 LEU B CA 1 +ATOM 684 C C . LEU B 2 43 ? 10.942 -3.463 23.511 1.00 14.56 ? 43 LEU B C 1 +ATOM 685 O O . LEU B 2 43 ? 10.197 -4.406 23.174 1.00 15.26 ? 43 LEU B O 1 +ATOM 686 C CB . LEU B 2 43 ? 10.703 -3.138 26.018 1.00 13.28 ? 43 LEU B CB 1 +ATOM 687 C CG . LEU B 2 43 ? 10.553 -2.228 27.258 1.00 11.40 ? 43 LEU B CG 1 +ATOM 688 C CD1 . LEU B 2 43 ? 10.383 -3.118 28.538 1.00 11.57 ? 43 LEU B CD1 1 +ATOM 689 C CD2 . LEU B 2 43 ? 11.809 -1.326 27.362 1.00 12.18 ? 43 LEU B CD2 1 +ATOM 690 N N . ILE B 2 44 ? 12.116 -3.226 22.950 1.00 14.10 ? 44 ILE B N 1 +ATOM 691 C CA . ILE B 2 44 ? 12.657 -3.927 21.798 1.00 15.53 ? 44 ILE B CA 1 +ATOM 692 C C . ILE B 2 44 ? 13.939 -4.626 22.266 1.00 14.99 ? 44 ILE B C 1 +ATOM 693 O O . ILE B 2 44 ? 14.827 -3.998 22.850 1.00 14.40 ? 44 ILE B O 1 +ATOM 694 C CB . ILE B 2 44 ? 13.020 -2.926 20.653 1.00 15.41 ? 44 ILE B CB 1 +ATOM 695 C CG1 . ILE B 2 44 ? 11.792 -2.097 20.236 1.00 17.78 ? 44 ILE B CG1 1 +ATOM 696 C CG2 . ILE B 2 44 ? 13.679 -3.612 19.426 1.00 16.49 ? 44 ILE B CG2 1 +ATOM 697 C CD1 . ILE B 2 44 ? 10.537 -2.943 19.936 1.00 16.67 ? 44 ILE B CD1 1 +ATOM 698 N N . PHE B 2 45 ? 14.049 -5.907 21.977 1.00 14.59 ? 45 PHE B N 1 +ATOM 699 C CA . PHE B 2 45 ? 15.312 -6.597 22.180 1.00 15.95 ? 45 PHE B CA 1 +ATOM 700 C C . PHE B 2 45 ? 15.434 -7.694 21.147 1.00 15.76 ? 45 PHE B C 1 +ATOM 701 O O . PHE B 2 45 ? 14.484 -8.479 20.929 1.00 16.96 ? 45 PHE B O 1 +ATOM 702 C CB . PHE B 2 45 ? 15.438 -7.165 23.609 1.00 16.29 ? 45 PHE B CB 1 +ATOM 703 C CG . PHE B 2 45 ? 16.732 -7.938 23.858 1.00 17.30 ? 45 PHE B CG 1 +ATOM 704 C CD1 . PHE B 2 45 ? 17.930 -7.265 24.073 1.00 16.45 ? 45 PHE B CD1 1 +ATOM 705 C CD2 . PHE B 2 45 ? 16.740 -9.343 23.825 1.00 18.21 ? 45 PHE B CD2 1 +ATOM 706 C CE1 . PHE B 2 45 ? 19.132 -7.972 24.295 1.00 18.52 ? 45 PHE B CE1 1 +ATOM 707 C CE2 . PHE B 2 45 ? 17.926 -10.054 24.048 1.00 21.91 ? 45 PHE B CE2 1 +ATOM 708 C CZ . PHE B 2 45 ? 19.125 -9.370 24.266 1.00 19.60 ? 45 PHE B CZ 1 +ATOM 709 N N . ALA B 2 46 ? 16.586 -7.716 20.494 1.00 16.30 ? 46 ALA B N 1 +ATOM 710 C CA . ALA B 2 46 ? 16.955 -8.778 19.550 1.00 17.28 ? 46 ALA B CA 1 +ATOM 711 C C . ALA B 2 46 ? 15.897 -8.954 18.449 1.00 17.99 ? 46 ALA B C 1 +ATOM 712 O O . ALA B 2 46 ? 15.427 -10.078 18.167 1.00 18.58 ? 46 ALA B O 1 +ATOM 713 C CB . ALA B 2 46 ? 17.205 -10.078 20.321 1.00 17.19 ? 46 ALA B CB 1 +ATOM 714 N N . GLY B 2 47 ? 15.514 -7.831 17.833 1.00 17.29 ? 47 GLY B N 1 +ATOM 715 C CA . GLY B 2 47 ? 14.511 -7.808 16.754 1.00 17.86 ? 47 GLY B CA 1 +ATOM 716 C C . GLY B 2 47 ? 13.097 -8.229 17.153 1.00 17.41 ? 47 GLY B C 1 +ATOM 717 O O . GLY B 2 47 ? 12.301 -8.620 16.297 1.00 18.26 ? 47 GLY B O 1 +ATOM 718 N N . LYS B 2 48 ? 12.793 -8.177 18.445 1.00 17.51 ? 48 LYS B N 1 +ATOM 719 C CA . LYS B 2 48 ? 11.472 -8.524 18.963 1.00 18.45 ? 48 LYS B CA 1 +ATOM 720 C C . LYS B 2 48 ? 10.888 -7.429 19.844 1.00 19.17 ? 48 LYS B C 1 +ATOM 721 O O . LYS B 2 48 ? 11.634 -6.705 20.532 1.00 18.35 ? 48 LYS B O 1 +ATOM 722 C CB . LYS B 2 48 ? 11.531 -9.830 19.756 1.00 19.20 ? 48 LYS B CB 1 +ATOM 723 C CG . LYS B 2 48 ? 11.712 -11.093 18.899 1.00 20.13 ? 48 LYS B CG 1 +ATOM 724 C CD . LYS B 2 48 ? 12.024 -12.281 19.801 1.00 24.25 ? 48 LYS B CD 1 +ATOM 725 C CE . LYS B 2 48 ? 13.317 -12.025 20.563 1.00 27.33 ? 48 LYS B CE 1 +ATOM 726 N NZ . LYS B 2 48 ? 14.511 -12.343 19.708 1.00 30.69 ? 48 LYS B NZ 1 +ATOM 727 N N . GLN B 2 49 ? 9.564 -7.284 19.806 1.00 18.99 ? 49 GLN B N 1 +ATOM 728 C CA . GLN B 2 49 ? 8.897 -6.375 20.719 1.00 20.14 ? 49 GLN B CA 1 +ATOM 729 C C . GLN B 2 49 ? 8.431 -7.235 21.895 1.00 20.60 ? 49 GLN B C 1 +ATOM 730 O O . GLN B 2 49 ? 7.759 -8.245 21.713 1.00 21.08 ? 49 GLN B O 1 +ATOM 731 C CB . GLN B 2 49 ? 7.737 -5.635 20.039 1.00 20.15 ? 49 GLN B CB 1 +ATOM 732 C CG . GLN B 2 49 ? 7.228 -4.434 20.869 1.00 22.50 ? 49 GLN B CG 1 +ATOM 733 C CD . GLN B 2 49 ? 6.088 -3.708 20.192 1.00 22.28 ? 49 GLN B CD 1 +ATOM 734 O OE1 . GLN B 2 49 ? 5.001 -4.284 19.992 1.00 30.17 ? 49 GLN B OE1 1 +ATOM 735 N NE2 . GLN B 2 49 ? 6.304 -2.449 19.845 1.00 19.72 ? 49 GLN B NE2 1 +ATOM 736 N N . LEU B 2 50 ? 8.815 -6.849 23.101 1.00 19.44 ? 50 LEU B N 1 +ATOM 737 C CA . LEU B 2 50 ? 8.647 -7.704 24.277 1.00 19.67 ? 50 LEU B CA 1 +ATOM 738 C C . LEU B 2 50 ? 7.212 -7.659 24.809 1.00 20.08 ? 50 LEU B C 1 +ATOM 739 O O . LEU B 2 50 ? 6.690 -6.594 25.055 1.00 19.17 ? 50 LEU B O 1 +ATOM 740 C CB . LEU B 2 50 ? 9.649 -7.300 25.367 1.00 17.99 ? 50 LEU B CB 1 +ATOM 741 C CG . LEU B 2 50 ? 11.093 -7.247 24.870 1.00 18.50 ? 50 LEU B CG 1 +ATOM 742 C CD1 . LEU B 2 50 ? 12.069 -6.950 26.045 1.00 17.08 ? 50 LEU B CD1 1 +ATOM 743 C CD2 . LEU B 2 50 ? 11.521 -8.499 24.100 1.00 19.32 ? 50 LEU B CD2 1 +ATOM 744 N N . GLU B 2 51 ? 6.612 -8.835 25.008 1.00 20.34 ? 51 GLU B N 1 +ATOM 745 C CA . GLU B 2 51 ? 5.221 -8.965 25.481 1.00 21.72 ? 51 GLU B CA 1 +ATOM 746 C C . GLU B 2 51 ? 5.084 -9.063 27.004 1.00 22.57 ? 51 GLU B C 1 +ATOM 747 O O . GLU B 2 51 ? 5.860 -9.760 27.658 1.00 22.17 ? 51 GLU B O 1 +ATOM 748 C CB . GLU B 2 51 ? 4.576 -10.210 24.853 1.00 21.60 ? 51 GLU B CB 1 +ATOM 749 C CG . GLU B 2 51 ? 4.343 -10.091 23.396 1.00 24.66 ? 51 GLU B CG 1 +ATOM 750 C CD . GLU B 2 51 ? 3.899 -11.422 22.782 1.00 30.94 ? 51 GLU B CD 1 +ATOM 751 O OE1 . GLU B 2 51 ? 3.330 -12.273 23.522 1.00 30.67 ? 51 GLU B OE1 1 +ATOM 752 O OE2 . GLU B 2 51 ? 4.147 -11.603 21.574 1.00 33.57 ? 51 GLU B OE2 1 +ATOM 753 N N . ASP B 2 52 ? 4.046 -8.427 27.551 1.00 23.58 ? 52 ASP B N 1 +ATOM 754 C CA . ASP B 2 52 ? 3.909 -8.196 29.013 1.00 24.76 ? 52 ASP B CA 1 +ATOM 755 C C . ASP B 2 52 ? 3.977 -9.415 29.917 1.00 24.35 ? 52 ASP B C 1 +ATOM 756 O O . ASP B 2 52 ? 4.549 -9.329 31.009 1.00 23.01 ? 52 ASP B O 1 +ATOM 757 C CB . ASP B 2 52 ? 2.578 -7.550 29.334 1.00 26.18 ? 52 ASP B CB 1 +ATOM 758 C CG . ASP B 2 52 ? 2.565 -6.071 29.097 1.00 28.70 ? 52 ASP B CG 1 +ATOM 759 O OD1 . ASP B 2 52 ? 1.466 -5.540 29.270 1.00 33.62 ? 52 ASP B OD1 1 +ATOM 760 O OD2 . ASP B 2 52 ? 3.599 -5.438 28.745 1.00 32.48 ? 52 ASP B OD2 1 +ATOM 761 N N . GLY B 2 53 ? 3.332 -10.516 29.508 1.00 23.26 ? 53 GLY B N 1 +ATOM 762 C CA . GLY B 2 53 ? 3.204 -11.677 30.401 1.00 23.37 ? 53 GLY B CA 1 +ATOM 763 C C . GLY B 2 53 ? 4.368 -12.642 30.378 1.00 23.32 ? 53 GLY B C 1 +ATOM 764 O O . GLY B 2 53 ? 4.415 -13.588 31.188 1.00 24.92 ? 53 GLY B O 1 +ATOM 765 N N . ARG B 2 54 ? 5.309 -12.414 29.459 1.00 21.54 ? 54 ARG B N 1 +ATOM 766 C CA . ARG B 2 54 ? 6.501 -13.259 29.294 1.00 19.86 ? 54 ARG B CA 1 +ATOM 767 C C . ARG B 2 54 ? 7.608 -12.678 30.153 1.00 19.28 ? 54 ARG B C 1 +ATOM 768 O O . ARG B 2 54 ? 7.490 -11.541 30.628 1.00 19.24 ? 54 ARG B O 1 +ATOM 769 C CB . ARG B 2 54 ? 6.943 -13.275 27.831 1.00 20.00 ? 54 ARG B CB 1 +ATOM 770 C CG . ARG B 2 54 ? 5.771 -13.569 26.903 1.00 23.44 ? 54 ARG B CG 1 +ATOM 771 C CD . ARG B 2 54 ? 6.116 -14.363 25.709 1.00 24.41 ? 54 ARG B CD 1 +ATOM 772 N NE . ARG B 2 54 ? 4.941 -14.451 24.839 1.00 28.73 ? 54 ARG B NE 1 +ATOM 773 C CZ . ARG B 2 54 ? 4.102 -15.480 24.788 1.00 29.09 ? 54 ARG B CZ 1 +ATOM 774 N NH1 . ARG B 2 54 ? 3.070 -15.436 23.949 1.00 29.99 ? 54 ARG B NH1 1 +ATOM 775 N NH2 . ARG B 2 54 ? 4.283 -16.551 25.561 1.00 29.67 ? 54 ARG B NH2 1 +ATOM 776 N N . THR B 2 55 ? 8.657 -13.450 30.369 1.00 17.51 ? 55 THR B N 1 +ATOM 777 C CA . THR B 2 55 ? 9.722 -13.024 31.270 1.00 16.43 ? 55 THR B CA 1 +ATOM 778 C C . THR B 2 55 ? 10.960 -12.647 30.477 1.00 15.25 ? 55 THR B C 1 +ATOM 779 O O . THR B 2 55 ? 11.051 -12.931 29.282 1.00 15.23 ? 55 THR B O 1 +ATOM 780 C CB . THR B 2 55 ? 10.101 -14.118 32.226 1.00 15.82 ? 55 THR B CB 1 +ATOM 781 O OG1 . THR B 2 55 ? 10.629 -15.210 31.461 1.00 17.34 ? 55 THR B OG1 1 +ATOM 782 C CG2 . THR B 2 55 ? 8.832 -14.591 33.020 1.00 18.65 ? 55 THR B CG2 1 +ATOM 783 N N . LEU B 2 56 ? 11.920 -12.012 31.146 1.00 14.38 ? 56 LEU B N 1 +ATOM 784 C CA . LEU B 2 56 ? 13.206 -11.703 30.486 1.00 13.29 ? 56 LEU B CA 1 +ATOM 785 C C . LEU B 2 56 ? 13.842 -12.960 29.914 1.00 13.81 ? 56 LEU B C 1 +ATOM 786 O O . LEU B 2 56 ? 14.292 -12.961 28.762 1.00 13.68 ? 56 LEU B O 1 +ATOM 787 C CB . LEU B 2 56 ? 14.146 -11.035 31.477 1.00 12.80 ? 56 LEU B CB 1 +ATOM 788 C CG . LEU B 2 56 ? 13.695 -9.650 31.940 1.00 14.86 ? 56 LEU B CG 1 +ATOM 789 C CD1 . LEU B 2 56 ? 14.649 -9.263 33.090 1.00 13.74 ? 56 LEU B CD1 1 +ATOM 790 C CD2 . LEU B 2 56 ? 13.817 -8.641 30.797 1.00 14.17 ? 56 LEU B CD2 1 +ATOM 791 N N . SER B 2 57 ? 13.838 -14.043 30.709 1.00 13.54 ? 57 SER B N 1 +ATOM 792 C CA . SER B 2 57 ? 14.412 -15.299 30.300 1.00 15.80 ? 57 SER B CA 1 +ATOM 793 C C . SER B 2 57 ? 13.737 -15.922 29.076 1.00 15.57 ? 57 SER B C 1 +ATOM 794 O O . SER B 2 57 ? 14.411 -16.543 28.275 1.00 16.68 ? 57 SER B O 1 +ATOM 795 C CB . SER B 2 57 ? 14.465 -16.280 31.481 1.00 16.71 ? 57 SER B CB 1 +ATOM 796 O OG . SER B 2 57 ? 15.429 -15.800 32.423 1.00 21.58 ? 57 SER B OG 1 +ATOM 797 N N . ASP B 2 58 ? 12.435 -15.713 28.912 1.00 14.80 ? 58 ASP B N 1 +ATOM 798 C CA . ASP B 2 58 ? 11.730 -16.232 27.721 1.00 15.95 ? 58 ASP B CA 1 +ATOM 799 C C . ASP B 2 58 ? 12.318 -15.650 26.427 1.00 16.24 ? 58 ASP B C 1 +ATOM 800 O O . ASP B 2 58 ? 12.256 -16.276 25.365 1.00 15.94 ? 58 ASP B O 1 +ATOM 801 C CB . ASP B 2 58 ? 10.253 -15.909 27.796 1.00 14.27 ? 58 ASP B CB 1 +ATOM 802 C CG . ASP B 2 58 ? 9.511 -16.729 28.865 1.00 16.32 ? 58 ASP B CG 1 +ATOM 803 O OD1 . ASP B 2 58 ? 8.463 -16.253 29.282 1.00 17.61 ? 58 ASP B OD1 1 +ATOM 804 O OD2 . ASP B 2 58 ? 9.965 -17.807 29.300 1.00 16.01 ? 58 ASP B OD2 1 +ATOM 805 N N . TYR B 2 59 ? 12.901 -14.454 26.541 1.00 16.79 ? 59 TYR B N 1 +ATOM 806 C CA . TYR B 2 59 ? 13.594 -13.794 25.419 1.00 17.79 ? 59 TYR B CA 1 +ATOM 807 C C . TYR B 2 59 ? 15.113 -13.944 25.443 1.00 18.93 ? 59 TYR B C 1 +ATOM 808 O O . TYR B 2 59 ? 15.811 -13.218 24.715 1.00 20.93 ? 59 TYR B O 1 +ATOM 809 C CB . TYR B 2 59 ? 13.237 -12.316 25.417 1.00 17.79 ? 59 TYR B CB 1 +ATOM 810 C CG . TYR B 2 59 ? 11.780 -12.078 25.121 1.00 16.31 ? 59 TYR B CG 1 +ATOM 811 C CD1 . TYR B 2 59 ? 10.899 -11.678 26.108 1.00 17.56 ? 59 TYR B CD1 1 +ATOM 812 C CD2 . TYR B 2 59 ? 11.294 -12.240 23.835 1.00 16.66 ? 59 TYR B CD2 1 +ATOM 813 C CE1 . TYR B 2 59 ? 9.551 -11.461 25.821 1.00 16.84 ? 59 TYR B CE1 1 +ATOM 814 C CE2 . TYR B 2 59 ? 9.925 -12.056 23.534 1.00 16.51 ? 59 TYR B CE2 1 +ATOM 815 C CZ . TYR B 2 59 ? 9.075 -11.659 24.540 1.00 17.97 ? 59 TYR B CZ 1 +ATOM 816 O OH . TYR B 2 59 ? 7.755 -11.434 24.231 1.00 18.36 ? 59 TYR B OH 1 +ATOM 817 N N . ASN B 2 60 ? 15.628 -14.868 26.250 1.00 18.82 ? 60 ASN B N 1 +ATOM 818 C CA . ASN B 2 60 ? 17.072 -15.090 26.398 1.00 19.89 ? 60 ASN B CA 1 +ATOM 819 C C . ASN B 2 60 ? 17.818 -13.767 26.714 1.00 19.88 ? 60 ASN B C 1 +ATOM 820 O O . ASN B 2 60 ? 18.980 -13.540 26.302 1.00 21.50 ? 60 ASN B O 1 +ATOM 821 C CB . ASN B 2 60 ? 17.637 -15.829 25.175 1.00 20.49 ? 60 ASN B CB 1 +ATOM 822 C CG . ASN B 2 60 ? 18.622 -16.932 25.548 1.00 25.38 ? 60 ASN B CG 1 +ATOM 823 O OD1 . ASN B 2 60 ? 19.299 -17.489 24.680 1.00 30.47 ? 60 ASN B OD1 1 +ATOM 824 N ND2 . ASN B 2 60 ? 18.740 -17.229 26.845 1.00 27.83 ? 60 ASN B ND2 1 +ATOM 825 N N . ILE B 2 61 ? 17.130 -12.880 27.428 1.00 18.78 ? 61 ILE B N 1 +ATOM 826 C CA . ILE B 2 61 ? 17.738 -11.650 27.962 1.00 17.96 ? 61 ILE B CA 1 +ATOM 827 C C . ILE B 2 61 ? 18.584 -12.006 29.198 1.00 18.30 ? 61 ILE B C 1 +ATOM 828 O O . ILE B 2 61 ? 18.084 -12.504 30.202 1.00 17.90 ? 61 ILE B O 1 +ATOM 829 C CB . ILE B 2 61 ? 16.674 -10.605 28.274 1.00 17.14 ? 61 ILE B CB 1 +ATOM 830 C CG1 . ILE B 2 61 ? 15.984 -10.131 26.990 1.00 18.25 ? 61 ILE B CG1 1 +ATOM 831 C CG2 . ILE B 2 61 ? 17.239 -9.383 29.018 1.00 16.21 ? 61 ILE B CG2 1 +ATOM 832 C CD1 . ILE B 2 61 ? 14.724 -9.337 27.289 1.00 16.05 ? 61 ILE B CD1 1 +ATOM 833 N N . GLN B 2 62 ? 19.889 -11.782 29.095 1.00 19.14 ? 62 GLN B N 1 +ATOM 834 C CA . GLN B 2 62 ? 20.822 -12.162 30.141 1.00 19.96 ? 62 GLN B CA 1 +ATOM 835 C C . GLN B 2 62 ? 21.397 -10.917 30.822 1.00 17.75 ? 62 GLN B C 1 +ATOM 836 O O . GLN B 2 62 ? 21.132 -9.801 30.382 1.00 17.73 ? 62 GLN B O 1 +ATOM 837 C CB . GLN B 2 62 ? 21.921 -13.074 29.546 1.00 19.98 ? 62 GLN B CB 1 +ATOM 838 C CG . GLN B 2 62 ? 21.415 -14.518 29.228 1.00 24.03 ? 62 GLN B CG 1 +ATOM 839 C CD . GLN B 2 62 ? 22.538 -15.566 29.017 1.00 25.39 ? 62 GLN B CD 1 +ATOM 840 O OE1 . GLN B 2 62 ? 22.495 -16.337 28.058 1.00 34.54 ? 62 GLN B OE1 1 +ATOM 841 N NE2 . GLN B 2 62 ? 23.506 -15.627 29.939 1.00 32.07 ? 62 GLN B NE2 1 +ATOM 842 N N . LYS B 2 63 ? 22.202 -11.103 31.873 1.00 15.63 ? 63 LYS B N 1 +ATOM 843 C CA . LYS B 2 63 ? 22.872 -9.981 32.531 1.00 15.57 ? 63 LYS B CA 1 +ATOM 844 C C . LYS B 2 63 ? 23.594 -9.072 31.533 1.00 13.49 ? 63 LYS B C 1 +ATOM 845 O O . LYS B 2 63 ? 24.193 -9.525 30.526 1.00 13.46 ? 63 LYS B O 1 +ATOM 846 C CB . LYS B 2 63 ? 23.856 -10.449 33.602 1.00 16.14 ? 63 LYS B CB 1 +ATOM 847 C CG . LYS B 2 63 ? 25.126 -11.111 33.028 1.00 16.50 ? 63 LYS B CG 1 +ATOM 848 C CD . LYS B 2 63 ? 26.123 -11.408 34.201 1.00 20.85 ? 63 LYS B CD 1 +ATOM 849 C CE . LYS B 2 63 ? 27.437 -11.965 33.676 1.00 26.59 ? 63 LYS B CE 1 +ATOM 850 N NZ . LYS B 2 63 ? 28.268 -10.887 33.080 1.00 32.10 ? 63 LYS B NZ 1 +ATOM 851 N N . GLU B 2 64 ? 23.483 -7.785 31.793 1.00 13.35 ? 64 GLU B N 1 +ATOM 852 C CA . GLU B 2 64 ? 24.086 -6.751 30.926 1.00 15.82 ? 64 GLU B CA 1 +ATOM 853 C C . GLU B 2 64 ? 23.525 -6.589 29.497 1.00 14.60 ? 64 GLU B C 1 +ATOM 854 O O . GLU B 2 64 ? 24.065 -5.838 28.682 1.00 14.49 ? 64 GLU B O 1 +ATOM 855 C CB . GLU B 2 64 ? 25.632 -6.827 30.970 1.00 15.96 ? 64 GLU B CB 1 +ATOM 856 C CG . GLU B 2 64 ? 26.133 -6.340 32.312 1.00 19.60 ? 64 GLU B CG 1 +ATOM 857 C CD . GLU B 2 64 ? 26.598 -7.418 33.281 1.00 28.16 ? 64 GLU B CD 1 +ATOM 858 O OE1 . GLU B 2 64 ? 27.508 -8.195 32.867 1.00 28.71 ? 64 GLU B OE1 1 +ATOM 859 O OE2 . GLU B 2 64 ? 26.137 -7.406 34.481 1.00 27.69 ? 64 GLU B OE2 1 +ATOM 860 N N . SER B 2 65 ? 22.390 -7.223 29.214 1.00 14.40 ? 65 SER B N 1 +ATOM 861 C CA . SER B 2 65 ? 21.688 -6.990 27.960 1.00 14.09 ? 65 SER B CA 1 +ATOM 862 C C . SER B 2 65 ? 21.168 -5.562 27.917 1.00 13.97 ? 65 SER B C 1 +ATOM 863 O O . SER B 2 65 ? 20.849 -4.984 28.955 1.00 14.11 ? 65 SER B O 1 +ATOM 864 C CB . SER B 2 65 ? 20.480 -7.923 27.843 1.00 13.03 ? 65 SER B CB 1 +ATOM 865 O OG . SER B 2 65 ? 20.911 -9.254 27.634 1.00 15.27 ? 65 SER B OG 1 +ATOM 866 N N . THR B 2 66 ? 21.066 -5.002 26.715 1.00 14.26 ? 66 THR B N 1 +ATOM 867 C CA . THR B 2 66 ? 20.548 -3.634 26.540 1.00 14.61 ? 66 THR B CA 1 +ATOM 868 C C . THR B 2 66 ? 19.236 -3.721 25.763 1.00 13.88 ? 66 THR B C 1 +ATOM 869 O O . THR B 2 66 ? 19.211 -4.200 24.632 1.00 15.09 ? 66 THR B O 1 +ATOM 870 C CB . THR B 2 66 ? 21.550 -2.676 25.819 1.00 15.34 ? 66 THR B CB 1 +ATOM 871 O OG1 . THR B 2 66 ? 22.745 -2.555 26.597 1.00 15.29 ? 66 THR B OG1 1 +ATOM 872 C CG2 . THR B 2 66 ? 20.947 -1.238 25.671 1.00 14.64 ? 66 THR B CG2 1 +ATOM 873 N N . LEU B 2 67 ? 18.163 -3.269 26.383 1.00 14.02 ? 67 LEU B N 1 +ATOM 874 C CA . LEU B 2 67 ? 16.864 -3.139 25.718 1.00 14.21 ? 67 LEU B CA 1 +ATOM 875 C C . LEU B 2 67 ? 16.722 -1.717 25.176 1.00 14.16 ? 67 LEU B C 1 +ATOM 876 O O . LEU B 2 67 ? 17.380 -0.791 25.698 1.00 14.09 ? 67 LEU B O 1 +ATOM 877 C CB . LEU B 2 67 ? 15.728 -3.374 26.712 1.00 13.85 ? 67 LEU B CB 1 +ATOM 878 C CG . LEU B 2 67 ? 15.727 -4.527 27.743 1.00 17.53 ? 67 LEU B CG 1 +ATOM 879 C CD1 . LEU B 2 67 ? 14.289 -4.759 28.356 1.00 13.56 ? 67 LEU B CD1 1 +ATOM 880 C CD2 . LEU B 2 67 ? 16.334 -5.800 27.270 1.00 15.62 ? 67 LEU B CD2 1 +ATOM 881 N N . HIS B 2 68 ? 15.883 -1.548 24.142 1.00 12.94 ? 68 HIS B N 1 +ATOM 882 C CA . HIS B 2 68 ? 15.591 -0.219 23.631 1.00 13.32 ? 68 HIS B CA 1 +ATOM 883 C C . HIS B 2 68 ? 14.121 0.156 23.896 1.00 13.58 ? 68 HIS B C 1 +ATOM 884 O O . HIS B 2 68 ? 13.189 -0.586 23.550 1.00 13.76 ? 68 HIS B O 1 +ATOM 885 C CB . HIS B 2 68 ? 15.952 -0.066 22.151 1.00 13.62 ? 68 HIS B CB 1 +ATOM 886 C CG . HIS B 2 68 ? 17.430 -0.145 21.896 1.00 15.18 ? 68 HIS B CG 1 +ATOM 887 N ND1 . HIS B 2 68 ? 18.210 0.955 21.584 1.00 19.72 ? 68 HIS B ND1 1 +ATOM 888 C CD2 . HIS B 2 68 ? 18.273 -1.189 21.974 1.00 15.21 ? 68 HIS B CD2 1 +ATOM 889 C CE1 . HIS B 2 68 ? 19.465 0.573 21.436 1.00 14.46 ? 68 HIS B CE1 1 +ATOM 890 N NE2 . HIS B 2 68 ? 19.535 -0.720 21.686 1.00 19.23 ? 68 HIS B NE2 1 +ATOM 891 N N . LEU B 2 69 ? 13.945 1.313 24.531 1.00 13.37 ? 69 LEU B N 1 +ATOM 892 C CA . LEU B 2 69 ? 12.615 1.811 24.876 1.00 12.49 ? 69 LEU B CA 1 +ATOM 893 C C . LEU B 2 69 ? 12.121 2.840 23.873 1.00 14.09 ? 69 LEU B C 1 +ATOM 894 O O . LEU B 2 69 ? 12.850 3.741 23.481 1.00 13.91 ? 69 LEU B O 1 +ATOM 895 C CB . LEU B 2 69 ? 12.664 2.463 26.250 1.00 13.05 ? 69 LEU B CB 1 +ATOM 896 C CG . LEU B 2 69 ? 11.387 3.199 26.721 1.00 13.35 ? 69 LEU B CG 1 +ATOM 897 C CD1 . LEU B 2 69 ? 10.205 2.249 26.900 1.00 13.45 ? 69 LEU B CD1 1 +ATOM 898 C CD2 . LEU B 2 69 ? 11.687 3.974 28.021 1.00 12.71 ? 69 LEU B CD2 1 +ATOM 899 N N . VAL B 2 70 ? 10.865 2.702 23.461 1.00 15.24 ? 70 VAL B N 1 +ATOM 900 C CA . VAL B 2 70 ? 10.202 3.725 22.644 1.00 16.94 ? 70 VAL B CA 1 +ATOM 901 C C . VAL B 2 70 ? 8.907 4.084 23.338 1.00 18.01 ? 70 VAL B C 1 +ATOM 902 O O . VAL B 2 70 ? 8.175 3.205 23.805 1.00 17.45 ? 70 VAL B O 1 +ATOM 903 C CB . VAL B 2 70 ? 9.826 3.219 21.235 1.00 17.09 ? 70 VAL B CB 1 +ATOM 904 C CG1 . VAL B 2 70 ? 9.240 4.348 20.378 1.00 18.23 ? 70 VAL B CG1 1 +ATOM 905 C CG2 . VAL B 2 70 ? 11.035 2.657 20.512 1.00 17.63 ? 70 VAL B CG2 1 +ATOM 906 N N . LEU B 2 71 ? 8.604 5.371 23.374 1.00 19.59 ? 71 LEU B N 1 +ATOM 907 C CA . LEU B 2 71 ? 7.394 5.810 24.027 1.00 22.46 ? 71 LEU B CA 1 +ATOM 908 C C . LEU B 2 71 ? 6.250 5.806 23.006 1.00 24.37 ? 71 LEU B C 1 +ATOM 909 O O . LEU B 2 71 ? 6.475 5.911 21.776 1.00 23.74 ? 71 LEU B O 1 +ATOM 910 C CB . LEU B 2 71 ? 7.620 7.181 24.664 1.00 23.30 ? 71 LEU B CB 1 +ATOM 911 C CG . LEU B 2 71 ? 8.157 7.264 26.105 1.00 24.51 ? 71 LEU B CG 1 +ATOM 912 C CD1 . LEU B 2 71 ? 8.656 5.938 26.700 1.00 23.98 ? 71 LEU B CD1 1 +ATOM 913 C CD2 . LEU B 2 71 ? 9.199 8.358 26.203 1.00 28.65 ? 71 LEU B CD2 1 +ATOM 914 N N . ARG B 2 72 ? 5.034 5.575 23.479 1.00 25.38 ? 72 ARG B N 1 +ATOM 915 C CA . ARG B 2 72 ? 3.918 5.633 22.555 1.00 28.72 ? 72 ARG B CA 1 +ATOM 916 C C . ARG B 2 72 ? 3.404 7.079 22.524 1.00 28.98 ? 72 ARG B C 1 +ATOM 917 O O . ARG B 2 72 ? 2.548 7.492 23.343 1.00 30.87 ? 72 ARG B O 1 +ATOM 918 C CB . ARG B 2 72 ? 2.818 4.673 22.954 1.00 29.48 ? 72 ARG B CB 1 +ATOM 919 C CG . ARG B 2 72 ? 2.038 4.176 21.766 1.00 35.17 ? 72 ARG B CG 1 +ATOM 920 C CD . ARG B 2 72 ? 0.501 4.250 21.994 1.00 41.46 ? 72 ARG B CD 1 +ATOM 921 N NE . ARG B 2 72 ? -0.221 3.505 20.963 1.00 44.48 ? 72 ARG B NE 1 +ATOM 922 C CZ . ARG B 2 72 ? -1.501 3.137 21.035 1.00 46.24 ? 72 ARG B CZ 1 +ATOM 923 N NH1 . ARG B 2 72 ? -2.031 2.454 20.031 1.00 45.28 ? 72 ARG B NH1 1 +ATOM 924 N NH2 . ARG B 2 72 ? -2.249 3.447 22.095 1.00 45.90 ? 72 ARG B NH2 1 +HETATM 925 O O . HOH C 3 . ? 18.014 4.698 18.339 1.00 13.26 ? 2 HOH A O 1 +HETATM 926 O O . HOH C 3 . ? 15.488 -6.300 0.065 1.00 18.59 ? 3 HOH A O 1 +HETATM 927 O O . HOH C 3 . ? 21.121 -2.028 18.577 1.00 17.18 ? 4 HOH A O 1 +HETATM 928 O O . HOH C 3 . ? 20.702 -4.770 17.806 1.00 15.75 ? 5 HOH A O 1 +HETATM 929 O O . HOH C 3 . ? 14.259 9.987 14.238 1.00 20.27 ? 7 HOH A O 1 +HETATM 930 O O . HOH C 3 . ? 13.084 8.653 16.620 1.00 18.50 ? 9 HOH A O 1 +HETATM 931 O O . HOH C 3 . ? 28.861 -3.130 7.974 1.00 19.50 ? 14 HOH A O 1 +HETATM 932 O O . HOH C 3 . ? 18.435 -7.056 16.378 1.00 19.10 ? 18 HOH A O 1 +HETATM 933 O O . HOH C 3 . ? 3.479 -3.722 14.908 1.00 30.37 ? 21 HOH A O 1 +HETATM 934 O O . HOH C 3 . ? 7.496 -7.545 10.517 1.00 24.86 ? 23 HOH A O 1 +HETATM 935 O O . HOH C 3 . ? 22.636 -5.836 15.375 1.00 30.66 ? 24 HOH A O 1 +HETATM 936 O O . HOH C 3 . ? 8.986 8.012 0.718 1.00 27.37 ? 27 HOH A O 1 +HETATM 937 O O . HOH C 3 . ? 14.449 -5.989 10.483 1.00 25.76 ? 29 HOH A O 1 +HETATM 938 O O . HOH C 3 . ? 18.029 -3.722 22.189 1.00 26.23 ? 36 HOH A O 1 +HETATM 939 O O . HOH C 3 . ? 18.362 10.018 15.885 1.00 35.08 ? 43 HOH A O 1 +HETATM 940 O O . HOH C 3 . ? 5.692 3.426 17.744 1.00 34.61 ? 45 HOH A O 1 +HETATM 941 O O . HOH C 3 . ? 4.797 -0.809 17.876 1.00 37.98 ? 48 HOH A O 1 +HETATM 942 O O . HOH C 3 . ? 23.830 -2.053 8.539 1.00 41.53 ? 49 HOH A O 1 +HETATM 943 O O . HOH C 3 . ? 14.880 8.867 3.884 1.00 30.65 ? 55 HOH A O 1 +HETATM 944 O O . HOH C 3 . ? 24.038 -7.064 16.769 1.00 27.14 ? 56 HOH A O 1 +HETATM 945 O O . HOH C 3 . ? 6.559 9.671 0.693 1.00 36.04 ? 64 HOH A O 1 +HETATM 946 O O . HOH C 3 . ? 16.084 10.283 5.447 1.00 37.99 ? 66 HOH A O 1 +HETATM 947 O O . HOH C 3 . ? 19.933 -0.745 1.171 1.00 30.50 ? 67 HOH A O 1 +HETATM 948 O O . HOH C 3 . ? 7.380 11.024 17.748 1.00 31.59 ? 70 HOH A O 1 +HETATM 949 O O . HOH C 3 . ? 1.131 6.265 0.419 1.00 39.26 ? 72 HOH A O 1 +HETATM 950 O O . HOH C 3 . ? 14.516 -7.354 13.101 1.00 28.52 ? 73 HOH A O 1 +HETATM 951 O O . HOH C 3 . ? 16.715 -6.321 9.603 1.00 22.31 ? 75 HOH A O 1 +HETATM 952 O O . HOH C 3 . ? 17.914 -8.216 11.225 1.00 30.17 ? 76 HOH A O 1 +HETATM 953 O O . HOH C 3 . ? -0.197 5.893 8.505 1.00 52.08 ? 78 HOH A O 1 +HETATM 954 O O . HOH C 3 . ? 16.841 -8.222 14.190 1.00 33.00 ? 80 HOH A O 1 +HETATM 955 O O . HOH C 3 . ? 13.587 -8.935 10.575 1.00 33.51 ? 86 HOH A O 1 +HETATM 956 O O . HOH C 3 . ? 19.226 -10.051 17.133 1.00 38.34 ? 88 HOH A O 1 +HETATM 957 O O . HOH C 3 . ? 12.191 9.647 3.742 1.00 32.40 ? 90 HOH A O 1 +HETATM 958 O O . HOH C 3 . ? 9.886 9.885 9.388 1.00 29.83 ? 93 HOH A O 1 +HETATM 959 O O . HOH C 3 . ? 2.954 8.709 11.667 1.00 41.41 ? 97 HOH A O 1 +HETATM 960 O O . HOH C 3 . ? 3.013 5.753 -2.650 1.00 55.27 ? 99 HOH A O 1 +HETATM 961 O O . HOH C 3 . ? 3.573 8.982 5.257 1.00 47.27 ? 102 HOH A O 1 +HETATM 962 O O . HOH C 3 . ? 4.922 10.229 11.986 1.00 36.12 ? 107 HOH A O 1 +HETATM 963 O O . HOH C 3 . ? 21.903 -8.026 14.127 1.00 38.18 ? 108 HOH A O 1 +HETATM 964 O O . HOH C 3 . ? 0.000 3.072 0.001 0.50 41.89 ? 110 HOH A O 1 +HETATM 965 O O . HOH C 3 . ? 17.120 -8.211 7.388 1.00 40.09 ? 113 HOH A O 1 +HETATM 966 O O . HOH C 3 . ? -1.291 4.416 1.752 1.00 49.83 ? 115 HOH A O 1 +HETATM 967 O O . HOH C 3 . ? 24.473 -8.375 14.381 1.00 48.95 ? 116 HOH A O 1 +HETATM 968 O O . HOH C 3 . ? 26.090 -10.069 14.806 1.00 36.80 ? 118 HOH A O 1 +HETATM 969 O O . HOH C 3 . ? 23.217 -11.912 15.145 1.00 35.01 ? 121 HOH A O 1 +HETATM 970 O O . HOH C 3 . ? 25.474 -13.292 14.633 1.00 34.35 ? 122 HOH A O 1 +HETATM 971 O O . HOH C 3 . ? 4.333 2.894 6.864 1.00 36.00 ? 123 HOH A O 1 +HETATM 972 O O . HOH C 3 . ? 18.864 8.662 9.120 1.00 41.76 ? 127 HOH A O 1 +HETATM 973 O O . HOH C 3 . ? -1.601 7.254 6.479 1.00 31.16 ? 129 HOH A O 1 +HETATM 974 O O . HOH C 3 . ? 9.128 -9.055 9.126 1.00 37.48 ? 132 HOH A O 1 +HETATM 975 O O . HOH C 3 . ? 17.604 -7.619 4.955 1.00 33.58 ? 144 HOH A O 1 +HETATM 976 O O . HOH C 3 . ? 7.401 9.828 9.409 1.00 35.20 ? 148 HOH A O 1 +HETATM 977 O O . HOH D 3 . ? 15.348 -1.296 39.150 1.00 7.50 ? 77 HOH B O 1 +HETATM 978 O O . HOH D 3 . ? 22.485 -6.409 24.476 1.00 15.10 ? 78 HOH B O 1 +HETATM 979 O O . HOH D 3 . ? 15.538 3.516 22.561 1.00 13.82 ? 79 HOH B O 1 +HETATM 980 O O . HOH D 3 . ? 12.645 6.309 24.093 1.00 17.87 ? 80 HOH B O 1 +HETATM 981 O O . HOH D 3 . ? 13.119 0.649 39.381 1.00 19.59 ? 81 HOH B O 1 +HETATM 982 O O . HOH D 3 . ? 8.255 -9.516 18.334 1.00 24.39 ? 82 HOH B O 1 +HETATM 983 O O . HOH D 3 . ? 19.436 3.965 36.204 1.00 20.36 ? 83 HOH B O 1 +HETATM 984 O O . HOH D 3 . ? 24.436 -8.297 36.550 1.00 17.87 ? 84 HOH B O 1 +HETATM 985 O O . HOH D 3 . ? 22.301 3.693 33.962 1.00 17.83 ? 85 HOH B O 1 +HETATM 986 O O . HOH D 3 . ? 10.570 7.712 22.640 1.00 19.03 ? 86 HOH B O 1 +HETATM 987 O O . HOH D 3 . ? 6.942 -3.891 24.839 1.00 20.75 ? 87 HOH B O 1 +HETATM 988 O O . HOH D 3 . ? 26.524 -4.806 35.695 1.00 20.63 ? 88 HOH B O 1 +HETATM 989 O O . HOH D 3 . ? 18.674 14.406 25.029 1.00 31.95 ? 89 HOH B O 1 +HETATM 990 O O . HOH D 3 . ? 22.509 -13.676 32.943 1.00 23.11 ? 90 HOH B O 1 +HETATM 991 O O . HOH D 3 . ? 13.847 -17.221 23.582 1.00 21.55 ? 91 HOH B O 1 +HETATM 992 O O . HOH D 3 . ? 20.217 -15.108 33.080 1.00 21.00 ? 92 HOH B O 1 +HETATM 993 O O . HOH D 3 . ? 23.372 6.768 27.681 1.00 22.97 ? 93 HOH B O 1 +HETATM 994 O O . HOH D 3 . ? 14.337 9.313 27.942 1.00 24.43 ? 94 HOH B O 1 +HETATM 995 O O . HOH D 3 . ? 22.600 -7.131 40.425 1.00 26.95 ? 95 HOH B O 1 +HETATM 996 O O . HOH D 3 . ? 18.081 -14.783 31.633 1.00 26.89 ? 96 HOH B O 1 +HETATM 997 O O . HOH D 3 . ? 17.824 4.146 21.093 1.00 27.63 ? 97 HOH B O 1 +HETATM 998 O O . HOH D 3 . ? 10.871 -12.418 39.321 1.00 26.74 ? 98 HOH B O 1 +HETATM 999 O O . HOH D 3 . ? 15.521 -18.698 27.008 1.00 27.19 ? 99 HOH B O 1 +HETATM 1000 O O . HOH D 3 . ? 13.477 -8.271 40.651 1.00 29.65 ? 100 HOH B O 1 +HETATM 1001 O O . HOH D 3 . ? 22.569 -9.582 25.410 1.00 34.00 ? 101 HOH B O 1 +HETATM 1002 O O . HOH D 3 . ? 20.083 -11.864 39.745 1.00 32.26 ? 102 HOH B O 1 +HETATM 1003 O O . HOH D 3 . ? 11.299 -0.384 41.293 1.00 28.64 ? 103 HOH B O 1 +HETATM 1004 O O . HOH D 3 . ? -0.072 -1.809 32.498 1.00 29.16 ? 104 HOH B O 1 +HETATM 1005 O O . HOH D 3 . ? 3.045 -0.815 27.148 1.00 26.58 ? 105 HOH B O 1 +HETATM 1006 O O . HOH D 3 . ? 15.857 -7.776 41.329 1.00 30.19 ? 106 HOH B O 1 +HETATM 1007 O O . HOH D 3 . ? 8.025 -15.707 36.395 1.00 29.00 ? 107 HOH B O 1 +HETATM 1008 O O . HOH D 3 . ? 1.940 -7.420 26.085 1.00 34.07 ? 108 HOH B O 1 +HETATM 1009 O O . HOH D 3 . ? 5.572 1.173 38.979 1.00 28.93 ? 109 HOH B O 1 +HETATM 1010 O O . HOH D 3 . ? 24.525 -4.491 26.510 1.00 27.91 ? 110 HOH B O 1 +HETATM 1011 O O . HOH D 3 . ? 24.720 -7.077 38.749 1.00 35.73 ? 111 HOH B O 1 +HETATM 1012 O O . HOH D 3 . ? 23.287 -13.350 35.988 1.00 27.10 ? 112 HOH B O 1 +HETATM 1013 O O . HOH D 3 . ? 19.280 -7.551 41.030 1.00 32.21 ? 113 HOH B O 1 +HETATM 1014 O O . HOH D 3 . ? 26.039 -1.043 36.421 1.00 25.43 ? 114 HOH B O 1 +HETATM 1015 O O . HOH D 3 . ? -0.115 8.449 23.163 1.00 40.48 ? 115 HOH B O 1 +HETATM 1016 O O . HOH D 3 . ? 4.080 7.507 36.057 1.00 33.58 ? 116 HOH B O 1 +HETATM 1017 O O . HOH D 3 . ? 25.499 -11.696 29.562 1.00 29.45 ? 117 HOH B O 1 +HETATM 1018 O O . HOH D 3 . ? 3.669 -6.717 21.634 1.00 35.55 ? 118 HOH B O 1 +HETATM 1019 O O . HOH D 3 . ? 24.392 -11.120 37.362 1.00 25.58 ? 119 HOH B O 1 +HETATM 1020 O O . HOH D 3 . ? 16.262 -13.020 22.012 1.00 28.01 ? 120 HOH B O 1 +HETATM 1021 O O . HOH D 3 . ? 24.065 -0.249 27.243 1.00 40.43 ? 121 HOH B O 1 +HETATM 1022 O O . HOH D 3 . ? 12.581 8.417 25.604 1.00 31.64 ? 122 HOH B O 1 +HETATM 1023 O O . HOH D 3 . ? 3.722 -9.695 35.946 1.00 28.26 ? 123 HOH B O 1 +HETATM 1024 O O . HOH D 3 . ? 13.705 2.547 41.297 1.00 34.54 ? 124 HOH B O 1 +HETATM 1025 O O . HOH D 3 . ? 17.914 -0.021 40.277 1.00 37.95 ? 125 HOH B O 1 +HETATM 1026 O O . HOH D 3 . ? 0.585 6.734 20.212 1.00 28.36 ? 126 HOH B O 1 +HETATM 1027 O O . HOH D 3 . ? 14.499 -15.311 21.639 1.00 34.10 ? 127 HOH B O 1 +HETATM 1028 O O . HOH D 3 . ? 23.516 2.511 26.478 1.00 30.61 ? 128 HOH B O 1 +HETATM 1029 O O . HOH D 3 . ? 4.060 -5.224 37.643 1.00 33.23 ? 129 HOH B O 1 +HETATM 1030 O O . HOH D 3 . ? -4.315 3.982 24.425 1.00 40.15 ? 130 HOH B O 1 +HETATM 1031 O O . HOH D 3 . ? 0.469 2.151 24.107 1.00 32.68 ? 131 HOH B O 1 +HETATM 1032 O O . HOH D 3 . ? 2.410 -7.284 36.911 1.00 31.26 ? 132 HOH B O 1 +HETATM 1033 O O . HOH D 3 . ? 2.807 7.773 19.884 1.00 37.79 ? 133 HOH B O 1 +HETATM 1034 O O . HOH D 3 . ? 9.585 -10.336 15.998 1.00 34.01 ? 134 HOH B O 1 +HETATM 1035 O O . HOH D 3 . ? 3.615 -19.683 25.826 1.00 38.16 ? 135 HOH B O 1 +HETATM 1036 O O . HOH D 3 . ? 18.375 12.368 28.142 1.00 37.77 ? 136 HOH B O 1 +HETATM 1037 O O . HOH D 3 . ? 20.656 -12.961 24.320 1.00 33.45 ? 137 HOH B O 1 +HETATM 1038 O O . HOH D 3 . ? 14.253 -2.849 41.469 1.00 29.02 ? 138 HOH B O 1 +HETATM 1039 O O . HOH D 3 . ? 19.271 6.269 21.821 1.00 38.85 ? 139 HOH B O 1 +HETATM 1040 O O . HOH D 3 . ? 11.372 -3.221 41.435 1.00 35.76 ? 140 HOH B O 1 +HETATM 1041 O O . HOH D 3 . ? 18.057 -15.223 40.145 1.00 43.64 ? 141 HOH B O 1 +HETATM 1042 O O . HOH D 3 . ? 5.766 -8.518 19.540 1.00 32.90 ? 142 HOH B O 1 +HETATM 1043 O O . HOH D 3 . ? 24.655 -13.319 27.237 1.00 37.34 ? 143 HOH B O 1 +HETATM 1044 O O . HOH D 3 . ? 19.170 -15.213 42.203 1.00 70.19 ? 144 HOH B O 1 +HETATM 1045 O O . HOH D 3 . ? 8.412 7.693 39.469 1.00 41.70 ? 145 HOH B O 1 +HETATM 1046 O O . HOH D 3 . ? 8.630 -12.217 19.929 1.00 41.86 ? 146 HOH B O 1 +HETATM 1047 O O . HOH D 3 . ? 3.660 -2.633 35.032 1.00 33.92 ? 147 HOH B O 1 +HETATM 1048 O O . HOH D 3 . ? 8.158 -2.419 40.716 1.00 39.53 ? 148 HOH B O 1 +HETATM 1049 O O . HOH D 3 . ? 27.534 -1.275 38.956 1.00 35.02 ? 149 HOH B O 1 +HETATM 1050 O O . HOH D 3 . ? 0.000 0.000 34.953 0.50 17.69 ? 150 HOH B O 1 +HETATM 1051 O O . HOH D 3 . ? 7.073 -10.732 21.009 1.00 61.51 ? 151 HOH B O 1 +HETATM 1052 O O . HOH D 3 . ? 1.482 -19.049 26.022 1.00 54.93 ? 152 HOH B O 1 +HETATM 1053 O O . HOH D 3 . ? 8.201 -5.128 38.987 1.00 41.62 ? 153 HOH B O 1 +HETATM 1054 O O . HOH D 3 . ? 29.060 -10.445 30.687 1.00 41.62 ? 154 HOH B O 1 +HETATM 1055 O O . HOH D 3 . ? 19.056 9.882 20.362 1.00 46.29 ? 155 HOH B O 1 +HETATM 1056 O O . HOH D 3 . ? 1.730 1.390 19.923 1.00 32.83 ? 156 HOH B O 1 +HETATM 1057 O O . HOH D 3 . ? 28.434 -8.079 30.909 1.00 16.79 ? 157 HOH B O 1 +HETATM 1058 O O . HOH D 3 . ? 11.931 -12.428 15.742 1.00 41.52 ? 158 HOH B O 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 GLY 1 922 ? ? ? A . n +A 1 2 SER 2 923 ? ? ? A . n +A 1 3 GLY 3 924 ? ? ? A . n +A 1 4 PRO 4 925 ? ? ? A . n +A 1 5 GLU 5 926 ? ? ? A . n +A 1 6 ALA 6 927 ? ? ? A . n +A 1 7 ALA 7 928 ? ? ? A . n +A 1 8 LEU 8 929 929 LEU LEU A . n +A 1 9 GLU 9 930 930 GLU GLU A . n +A 1 10 ASN 10 931 931 ASN ASN A . n +A 1 11 VAL 11 932 932 VAL VAL A . n +A 1 12 ASP 12 933 933 ASP ASP A . n +A 1 13 ALA 13 934 934 ALA ALA A . n +A 1 14 LYS 14 935 935 LYS LYS A . n +A 1 15 ILE 15 936 936 ILE ILE A . n +A 1 16 ALA 16 937 937 ALA ALA A . n +A 1 17 LYS 17 938 938 LYS LYS A . n +A 1 18 LEU 18 939 939 LEU LEU A . n +A 1 19 MET 19 940 940 MET MET A . n +A 1 20 GLY 20 941 941 GLY GLY A . n +A 1 21 GLU 21 942 942 GLU GLU A . n +A 1 22 GLY 22 943 943 GLY GLY A . n +A 1 23 TYR 23 944 944 TYR TYR A . n +A 1 24 ALA 24 945 945 ALA ALA A . n +A 1 25 PHE 25 946 946 PHE PHE A . n +A 1 26 GLU 26 947 947 GLU GLU A . n +A 1 27 GLU 27 948 948 GLU GLU A . n +A 1 28 VAL 28 949 949 VAL VAL A . n +A 1 29 LYS 29 950 950 LYS LYS A . n +A 1 30 ARG 30 951 951 ARG ARG A . n +A 1 31 ALA 31 952 952 ALA ALA A . n +A 1 32 LEU 32 953 953 LEU LEU A . n +A 1 33 GLU 33 954 954 GLU GLU A . n +A 1 34 ILE 34 955 955 ILE ILE A . n +A 1 35 ALA 35 956 956 ALA ALA A . n +A 1 36 GLN 36 957 957 GLN GLN A . n +A 1 37 ASN 37 958 958 ASN ASN A . n +A 1 38 ASN 38 959 959 ASN ASN A . n +A 1 39 VAL 39 960 960 VAL VAL A . n +A 1 40 GLU 40 961 961 GLU GLU A . n +A 1 41 VAL 41 962 962 VAL VAL A . n +A 1 42 ALA 42 963 963 ALA ALA A . n +A 1 43 ARG 43 964 964 ARG ARG A . n +A 1 44 SER 44 965 965 SER SER A . n +A 1 45 ILE 45 966 966 ILE ILE A . n +A 1 46 LEU 46 967 967 LEU LEU A . n +A 1 47 ARG 47 968 968 ARG ARG A . n +A 1 48 GLU 48 969 969 GLU GLU A . n +A 1 49 PHE 49 970 970 PHE PHE A . n +A 1 50 ALA 50 971 971 ALA ALA A . n +A 1 51 PHE 51 972 972 PHE PHE A . n +A 1 52 PRO 52 973 ? ? ? A . n +B 2 1 MET 1 1 1 MET MET B . n +B 2 2 GLN 2 2 2 GLN GLN B . n +B 2 3 ILE 3 3 3 ILE ILE B . n +B 2 4 PHE 4 4 4 PHE PHE B . n +B 2 5 VAL 5 5 5 VAL VAL B . n +B 2 6 LYS 6 6 6 LYS LYS B . n +B 2 7 THR 7 7 7 THR THR B . n +B 2 8 LEU 8 8 8 LEU LEU B . n +B 2 9 THR 9 9 9 THR THR B . n +B 2 10 GLY 10 10 10 GLY GLY B . n +B 2 11 LYS 11 11 11 LYS LYS B . n +B 2 12 THR 12 12 12 THR THR B . n +B 2 13 ILE 13 13 13 ILE ILE B . n +B 2 14 THR 14 14 14 THR THR B . n +B 2 15 LEU 15 15 15 LEU LEU B . n +B 2 16 GLU 16 16 16 GLU GLU B . n +B 2 17 VAL 17 17 17 VAL VAL B . n +B 2 18 GLU 18 18 18 GLU GLU B . n +B 2 19 PRO 19 19 19 PRO PRO B . n +B 2 20 SER 20 20 20 SER SER B . n +B 2 21 ASP 21 21 21 ASP ASP B . n +B 2 22 THR 22 22 22 THR THR B . n +B 2 23 ILE 23 23 23 ILE ILE B . n +B 2 24 GLU 24 24 24 GLU GLU B . n +B 2 25 ASN 25 25 25 ASN ASN B . n +B 2 26 VAL 26 26 26 VAL VAL B . n +B 2 27 LYS 27 27 27 LYS LYS B . n +B 2 28 ALA 28 28 28 ALA ALA B . n +B 2 29 LYS 29 29 29 LYS LYS B . n +B 2 30 ILE 30 30 30 ILE ILE B . n +B 2 31 GLN 31 31 31 GLN GLN B . n +B 2 32 ASP 32 32 32 ASP ASP B . n +B 2 33 LYS 33 33 33 LYS LYS B . n +B 2 34 GLU 34 34 34 GLU GLU B . n +B 2 35 GLY 35 35 35 GLY GLY B . n +B 2 36 ILE 36 36 36 ILE ILE B . n +B 2 37 PRO 37 37 37 PRO PRO B . n +B 2 38 PRO 38 38 38 PRO PRO B . n +B 2 39 ASP 39 39 39 ASP ASP B . n +B 2 40 GLN 40 40 40 GLN GLN B . n +B 2 41 GLN 41 41 41 GLN GLN B . n +B 2 42 ARG 42 42 42 ARG ARG B . n +B 2 43 LEU 43 43 43 LEU LEU B . n +B 2 44 ILE 44 44 44 ILE ILE B . n +B 2 45 PHE 45 45 45 PHE PHE B . n +B 2 46 ALA 46 46 46 ALA ALA B . n +B 2 47 GLY 47 47 47 GLY GLY B . n +B 2 48 LYS 48 48 48 LYS LYS B . n +B 2 49 GLN 49 49 49 GLN GLN B . n +B 2 50 LEU 50 50 50 LEU LEU B . n +B 2 51 GLU 51 51 51 GLU GLU B . n +B 2 52 ASP 52 52 52 ASP ASP B . n +B 2 53 GLY 53 53 53 GLY GLY B . n +B 2 54 ARG 54 54 54 ARG ARG B . n +B 2 55 THR 55 55 55 THR THR B . n +B 2 56 LEU 56 56 56 LEU LEU B . n +B 2 57 SER 57 57 57 SER SER B . n +B 2 58 ASP 58 58 58 ASP ASP B . n +B 2 59 TYR 59 59 59 TYR TYR B . n +B 2 60 ASN 60 60 60 ASN ASN B . n +B 2 61 ILE 61 61 61 ILE ILE B . n +B 2 62 GLN 62 62 62 GLN GLN B . n +B 2 63 LYS 63 63 63 LYS LYS B . n +B 2 64 GLU 64 64 64 GLU GLU B . n +B 2 65 SER 65 65 65 SER SER B . n +B 2 66 THR 66 66 66 THR THR B . n +B 2 67 LEU 67 67 67 LEU LEU B . n +B 2 68 HIS 68 68 68 HIS HIS B . n +B 2 69 LEU 69 69 69 LEU LEU B . n +B 2 70 VAL 70 70 70 VAL VAL B . n +B 2 71 LEU 71 71 71 LEU LEU B . n +B 2 72 ARG 72 72 72 ARG ARG B . n +B 2 73 LEU 73 73 ? ? ? B . n +B 2 74 ARG 74 74 ? ? ? B . n +B 2 75 GLY 75 75 ? ? ? B . n +B 2 76 GLY 76 76 ? ? ? B . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +C 3 HOH 1 2 2 HOH HOH A . +C 3 HOH 2 3 3 HOH HOH A . +C 3 HOH 3 4 4 HOH HOH A . +C 3 HOH 4 5 5 HOH HOH A . +C 3 HOH 5 7 7 HOH HOH A . +C 3 HOH 6 9 9 HOH HOH A . +C 3 HOH 7 14 14 HOH HOH A . +C 3 HOH 8 18 18 HOH HOH A . +C 3 HOH 9 21 21 HOH HOH A . +C 3 HOH 10 23 23 HOH HOH A . +C 3 HOH 11 24 24 HOH HOH A . +C 3 HOH 12 27 27 HOH HOH A . +C 3 HOH 13 29 29 HOH HOH A . +C 3 HOH 14 36 36 HOH HOH A . +C 3 HOH 15 43 43 HOH HOH A . +C 3 HOH 16 45 45 HOH HOH A . +C 3 HOH 17 48 48 HOH HOH A . +C 3 HOH 18 49 49 HOH HOH A . +C 3 HOH 19 55 55 HOH HOH A . +C 3 HOH 20 56 56 HOH HOH A . +C 3 HOH 21 64 64 HOH HOH A . +C 3 HOH 22 66 66 HOH HOH A . +C 3 HOH 23 67 67 HOH HOH A . +C 3 HOH 24 70 70 HOH HOH A . +C 3 HOH 25 72 72 HOH HOH A . +C 3 HOH 26 73 73 HOH HOH A . +C 3 HOH 27 75 75 HOH HOH A . +C 3 HOH 28 76 76 HOH HOH A . +C 3 HOH 29 78 78 HOH HOH A . +C 3 HOH 30 80 80 HOH HOH A . +C 3 HOH 31 86 86 HOH HOH A . +C 3 HOH 32 88 88 HOH HOH A . +C 3 HOH 33 90 90 HOH HOH A . +C 3 HOH 34 93 93 HOH HOH A . +C 3 HOH 35 97 97 HOH HOH A . +C 3 HOH 36 99 99 HOH HOH A . +C 3 HOH 37 102 102 HOH HOH A . +C 3 HOH 38 107 107 HOH HOH A . +C 3 HOH 39 108 108 HOH HOH A . +C 3 HOH 40 110 110 HOH HOH A . +C 3 HOH 41 113 113 HOH HOH A . +C 3 HOH 42 115 115 HOH HOH A . +C 3 HOH 43 116 116 HOH HOH A . +C 3 HOH 44 118 118 HOH HOH A . +C 3 HOH 45 121 121 HOH HOH A . +C 3 HOH 46 122 122 HOH HOH A . +C 3 HOH 47 123 123 HOH HOH A . +C 3 HOH 48 127 127 HOH HOH A . +C 3 HOH 49 129 129 HOH HOH A . +C 3 HOH 50 132 132 HOH HOH A . +C 3 HOH 51 144 144 HOH HOH A . +C 3 HOH 52 148 148 HOH HOH A . +D 3 HOH 1 77 1 HOH HOH B . +D 3 HOH 2 78 6 HOH HOH B . +D 3 HOH 3 79 8 HOH HOH B . +D 3 HOH 4 80 10 HOH HOH B . +D 3 HOH 5 81 11 HOH HOH B . +D 3 HOH 6 82 12 HOH HOH B . +D 3 HOH 7 83 13 HOH HOH B . +D 3 HOH 8 84 15 HOH HOH B . +D 3 HOH 9 85 16 HOH HOH B . +D 3 HOH 10 86 17 HOH HOH B . +D 3 HOH 11 87 19 HOH HOH B . +D 3 HOH 12 88 20 HOH HOH B . +D 3 HOH 13 89 22 HOH HOH B . +D 3 HOH 14 90 25 HOH HOH B . +D 3 HOH 15 91 26 HOH HOH B . +D 3 HOH 16 92 28 HOH HOH B . +D 3 HOH 17 93 30 HOH HOH B . +D 3 HOH 18 94 31 HOH HOH B . +D 3 HOH 19 95 32 HOH HOH B . +D 3 HOH 20 96 33 HOH HOH B . +D 3 HOH 21 97 34 HOH HOH B . +D 3 HOH 22 98 35 HOH HOH B . +D 3 HOH 23 99 37 HOH HOH B . +D 3 HOH 24 100 38 HOH HOH B . +D 3 HOH 25 101 39 HOH HOH B . +D 3 HOH 26 102 40 HOH HOH B . +D 3 HOH 27 103 41 HOH HOH B . +D 3 HOH 28 104 42 HOH HOH B . +D 3 HOH 29 105 44 HOH HOH B . +D 3 HOH 30 106 46 HOH HOH B . +D 3 HOH 31 107 47 HOH HOH B . +D 3 HOH 32 108 50 HOH HOH B . +D 3 HOH 33 109 51 HOH HOH B . +D 3 HOH 34 110 52 HOH HOH B . +D 3 HOH 35 111 53 HOH HOH B . +D 3 HOH 36 112 54 HOH HOH B . +D 3 HOH 37 113 57 HOH HOH B . +D 3 HOH 38 114 58 HOH HOH B . +D 3 HOH 39 115 59 HOH HOH B . +D 3 HOH 40 116 60 HOH HOH B . +D 3 HOH 41 117 61 HOH HOH B . +D 3 HOH 42 118 62 HOH HOH B . +D 3 HOH 43 119 63 HOH HOH B . +D 3 HOH 44 120 65 HOH HOH B . +D 3 HOH 45 121 68 HOH HOH B . +D 3 HOH 46 122 69 HOH HOH B . +D 3 HOH 47 123 71 HOH HOH B . +D 3 HOH 48 124 74 HOH HOH B . +D 3 HOH 49 125 77 HOH HOH B . +D 3 HOH 50 126 79 HOH HOH B . +D 3 HOH 51 127 81 HOH HOH B . +D 3 HOH 52 128 83 HOH HOH B . +D 3 HOH 53 129 84 HOH HOH B . +D 3 HOH 54 130 85 HOH HOH B . +D 3 HOH 55 131 87 HOH HOH B . +D 3 HOH 56 132 89 HOH HOH B . +D 3 HOH 57 133 91 HOH HOH B . +D 3 HOH 58 134 92 HOH HOH B . +D 3 HOH 59 135 94 HOH HOH B . +D 3 HOH 60 136 96 HOH HOH B . +D 3 HOH 61 137 98 HOH HOH B . +D 3 HOH 62 138 100 HOH HOH B . +D 3 HOH 63 139 104 HOH HOH B . +D 3 HOH 64 140 105 HOH HOH B . +D 3 HOH 65 141 111 HOH HOH B . +D 3 HOH 66 142 112 HOH HOH B . +D 3 HOH 67 143 117 HOH HOH B . +D 3 HOH 68 144 119 HOH HOH B . +D 3 HOH 69 145 120 HOH HOH B . +D 3 HOH 70 146 124 HOH HOH B . +D 3 HOH 71 147 125 HOH HOH B . +D 3 HOH 72 148 130 HOH HOH B . +D 3 HOH 73 149 133 HOH HOH B . +D 3 HOH 74 150 134 HOH HOH B . +D 3 HOH 75 151 139 HOH HOH B . +D 3 HOH 76 152 141 HOH HOH B . +D 3 HOH 77 153 143 HOH HOH B . +D 3 HOH 78 154 145 HOH HOH B . +D 3 HOH 79 155 146 HOH HOH B . +D 3 HOH 80 156 147 HOH HOH B . +D 3 HOH 81 157 149 HOH HOH B . +D 3 HOH 82 158 150 HOH HOH B . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +loop_ +_pdbx_struct_special_symmetry.id +_pdbx_struct_special_symmetry.PDB_model_num +_pdbx_struct_special_symmetry.auth_asym_id +_pdbx_struct_special_symmetry.auth_comp_id +_pdbx_struct_special_symmetry.auth_seq_id +_pdbx_struct_special_symmetry.PDB_ins_code +_pdbx_struct_special_symmetry.label_asym_id +_pdbx_struct_special_symmetry.label_comp_id +_pdbx_struct_special_symmetry.label_seq_id +1 1 A HOH 110 ? C HOH . +2 1 B HOH 150 ? D HOH . +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 2007-02-06 +2 'Structure model' 1 1 2008-05-01 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2023-08-30 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Version format compliance' +3 4 'Structure model' 'Data collection' +4 4 'Structure model' 'Database references' +5 4 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 4 'Structure model' chem_comp_atom +2 4 'Structure model' chem_comp_bond +3 4 'Structure model' database_2 +4 4 'Structure model' pdbx_initial_refinement_model +5 4 'Structure model' struct_ref_seq_dif +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 4 'Structure model' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_struct_ref_seq_dif.details' +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +REFMAC refinement 5.2.0005 ? 1 +CrystalClear 'data collection' '(MSC/RIGAKU)' ? 2 +HKL-2000 'data reduction' . ? 3 +HKL-2000 'data scaling' . ? 4 +PHASER phasing . ? 5 +# +_pdbx_validate_close_contact.id 1 +_pdbx_validate_close_contact.PDB_model_num 1 +_pdbx_validate_close_contact.auth_atom_id_1 OE1 +_pdbx_validate_close_contact.auth_asym_id_1 B +_pdbx_validate_close_contact.auth_comp_id_1 GLU +_pdbx_validate_close_contact.auth_seq_id_1 64 +_pdbx_validate_close_contact.PDB_ins_code_1 ? +_pdbx_validate_close_contact.label_alt_id_1 ? +_pdbx_validate_close_contact.auth_atom_id_2 O +_pdbx_validate_close_contact.auth_asym_id_2 B +_pdbx_validate_close_contact.auth_comp_id_2 HOH +_pdbx_validate_close_contact.auth_seq_id_2 157 +_pdbx_validate_close_contact.PDB_ins_code_2 ? +_pdbx_validate_close_contact.label_alt_id_2 ? +_pdbx_validate_close_contact.dist 2.17 +# +_pdbx_validate_torsion.id 1 +_pdbx_validate_torsion.PDB_model_num 1 +_pdbx_validate_torsion.auth_comp_id ASN +_pdbx_validate_torsion.auth_asym_id A +_pdbx_validate_torsion.auth_seq_id 931 +_pdbx_validate_torsion.PDB_ins_code ? +_pdbx_validate_torsion.label_alt_id ? +_pdbx_validate_torsion.phi -111.80 +_pdbx_validate_torsion.psi 55.37 +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 A GLY 922 ? A GLY 1 +2 1 Y 1 A SER 923 ? A SER 2 +3 1 Y 1 A GLY 924 ? A GLY 3 +4 1 Y 1 A PRO 925 ? A PRO 4 +5 1 Y 1 A GLU 926 ? A GLU 5 +6 1 Y 1 A ALA 927 ? A ALA 6 +7 1 Y 1 A ALA 928 ? A ALA 7 +8 1 Y 1 A PRO 973 ? A PRO 52 +9 1 Y 1 B LEU 73 ? B LEU 73 +10 1 Y 1 B ARG 74 ? B ARG 74 +11 1 Y 1 B GLY 75 ? B GLY 75 +12 1 Y 1 B GLY 76 ? B GLY 76 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +ALA N N N N 1 +ALA CA C N S 2 +ALA C C N N 3 +ALA O O N N 4 +ALA CB C N N 5 +ALA OXT O N N 6 +ALA H H N N 7 +ALA H2 H N N 8 +ALA HA H N N 9 +ALA HB1 H N N 10 +ALA HB2 H N N 11 +ALA HB3 H N N 12 +ALA HXT H N N 13 +ARG N N N N 14 +ARG CA C N S 15 +ARG C C N N 16 +ARG O O N N 17 +ARG CB C N N 18 +ARG CG C N N 19 +ARG CD C N N 20 +ARG NE N N N 21 +ARG CZ C N N 22 +ARG NH1 N N N 23 +ARG NH2 N N N 24 +ARG OXT O N N 25 +ARG H H N N 26 +ARG H2 H N N 27 +ARG HA H N N 28 +ARG HB2 H N N 29 +ARG HB3 H N N 30 +ARG HG2 H N N 31 +ARG HG3 H N N 32 +ARG HD2 H N N 33 +ARG HD3 H N N 34 +ARG HE H N N 35 +ARG HH11 H N N 36 +ARG HH12 H N N 37 +ARG HH21 H N N 38 +ARG HH22 H N N 39 +ARG HXT H N N 40 +ASN N N N N 41 +ASN CA C N S 42 +ASN C C N N 43 +ASN O O N N 44 +ASN CB C N N 45 +ASN CG C N N 46 +ASN OD1 O N N 47 +ASN ND2 N N N 48 +ASN OXT O N N 49 +ASN H H N N 50 +ASN H2 H N N 51 +ASN HA H N N 52 +ASN HB2 H N N 53 +ASN HB3 H N N 54 +ASN HD21 H N N 55 +ASN HD22 H N N 56 +ASN HXT H N N 57 +ASP N N N N 58 +ASP CA C N S 59 +ASP C C N N 60 +ASP O O N N 61 +ASP CB C N N 62 +ASP CG C N N 63 +ASP OD1 O N N 64 +ASP OD2 O N N 65 +ASP OXT O N N 66 +ASP H H N N 67 +ASP H2 H N N 68 +ASP HA H N N 69 +ASP HB2 H N N 70 +ASP HB3 H N N 71 +ASP HD2 H N N 72 +ASP HXT H N N 73 +GLN N N N N 74 +GLN CA C N S 75 +GLN C C N N 76 +GLN O O N N 77 +GLN CB C N N 78 +GLN CG C N N 79 +GLN CD C N N 80 +GLN OE1 O N N 81 +GLN NE2 N N N 82 +GLN OXT O N N 83 +GLN H H N N 84 +GLN H2 H N N 85 +GLN HA H N N 86 +GLN HB2 H N N 87 +GLN HB3 H N N 88 +GLN HG2 H N N 89 +GLN HG3 H N N 90 +GLN HE21 H N N 91 +GLN HE22 H N N 92 +GLN HXT H N N 93 +GLU N N N N 94 +GLU CA C N S 95 +GLU C C N N 96 +GLU O O N N 97 +GLU CB C N N 98 +GLU CG C N N 99 +GLU CD C N N 100 +GLU OE1 O N N 101 +GLU OE2 O N N 102 +GLU OXT O N N 103 +GLU H H N N 104 +GLU H2 H N N 105 +GLU HA H N N 106 +GLU HB2 H N N 107 +GLU HB3 H N N 108 +GLU HG2 H N N 109 +GLU HG3 H N N 110 +GLU HE2 H N N 111 +GLU HXT H N N 112 +GLY N N N N 113 +GLY CA C N N 114 +GLY C C N N 115 +GLY O O N N 116 +GLY OXT O N N 117 +GLY H H N N 118 +GLY H2 H N N 119 +GLY HA2 H N N 120 +GLY HA3 H N N 121 +GLY HXT H N N 122 +HIS N N N N 123 +HIS CA C N S 124 +HIS C C N N 125 +HIS O O N N 126 +HIS CB C N N 127 +HIS CG C Y N 128 +HIS ND1 N Y N 129 +HIS CD2 C Y N 130 +HIS CE1 C Y N 131 +HIS NE2 N Y N 132 +HIS OXT O N N 133 +HIS H H N N 134 +HIS H2 H N N 135 +HIS HA H N N 136 +HIS HB2 H N N 137 +HIS HB3 H N N 138 +HIS HD1 H N N 139 +HIS HD2 H N N 140 +HIS HE1 H N N 141 +HIS HE2 H N N 142 +HIS HXT H N N 143 +HOH O O N N 144 +HOH H1 H N N 145 +HOH H2 H N N 146 +ILE N N N N 147 +ILE CA C N S 148 +ILE C C N N 149 +ILE O O N N 150 +ILE CB C N S 151 +ILE CG1 C N N 152 +ILE CG2 C N N 153 +ILE CD1 C N N 154 +ILE OXT O N N 155 +ILE H H N N 156 +ILE H2 H N N 157 +ILE HA H N N 158 +ILE HB H N N 159 +ILE HG12 H N N 160 +ILE HG13 H N N 161 +ILE HG21 H N N 162 +ILE HG22 H N N 163 +ILE HG23 H N N 164 +ILE HD11 H N N 165 +ILE HD12 H N N 166 +ILE HD13 H N N 167 +ILE HXT H N N 168 +LEU N N N N 169 +LEU CA C N S 170 +LEU C C N N 171 +LEU O O N N 172 +LEU CB C N N 173 +LEU CG C N N 174 +LEU CD1 C N N 175 +LEU CD2 C N N 176 +LEU OXT O N N 177 +LEU H H N N 178 +LEU H2 H N N 179 +LEU HA H N N 180 +LEU HB2 H N N 181 +LEU HB3 H N N 182 +LEU HG H N N 183 +LEU HD11 H N N 184 +LEU HD12 H N N 185 +LEU HD13 H N N 186 +LEU HD21 H N N 187 +LEU HD22 H N N 188 +LEU HD23 H N N 189 +LEU HXT H N N 190 +LYS N N N N 191 +LYS CA C N S 192 +LYS C C N N 193 +LYS O O N N 194 +LYS CB C N N 195 +LYS CG C N N 196 +LYS CD C N N 197 +LYS CE C N N 198 +LYS NZ N N N 199 +LYS OXT O N N 200 +LYS H H N N 201 +LYS H2 H N N 202 +LYS HA H N N 203 +LYS HB2 H N N 204 +LYS HB3 H N N 205 +LYS HG2 H N N 206 +LYS HG3 H N N 207 +LYS HD2 H N N 208 +LYS HD3 H N N 209 +LYS HE2 H N N 210 +LYS HE3 H N N 211 +LYS HZ1 H N N 212 +LYS HZ2 H N N 213 +LYS HZ3 H N N 214 +LYS HXT H N N 215 +MET N N N N 216 +MET CA C N S 217 +MET C C N N 218 +MET O O N N 219 +MET CB C N N 220 +MET CG C N N 221 +MET SD S N N 222 +MET CE C N N 223 +MET OXT O N N 224 +MET H H N N 225 +MET H2 H N N 226 +MET HA H N N 227 +MET HB2 H N N 228 +MET HB3 H N N 229 +MET HG2 H N N 230 +MET HG3 H N N 231 +MET HE1 H N N 232 +MET HE2 H N N 233 +MET HE3 H N N 234 +MET HXT H N N 235 +PHE N N N N 236 +PHE CA C N S 237 +PHE C C N N 238 +PHE O O N N 239 +PHE CB C N N 240 +PHE CG C Y N 241 +PHE CD1 C Y N 242 +PHE CD2 C Y N 243 +PHE CE1 C Y N 244 +PHE CE2 C Y N 245 +PHE CZ C Y N 246 +PHE OXT O N N 247 +PHE H H N N 248 +PHE H2 H N N 249 +PHE HA H N N 250 +PHE HB2 H N N 251 +PHE HB3 H N N 252 +PHE HD1 H N N 253 +PHE HD2 H N N 254 +PHE HE1 H N N 255 +PHE HE2 H N N 256 +PHE HZ H N N 257 +PHE HXT H N N 258 +PRO N N N N 259 +PRO CA C N S 260 +PRO C C N N 261 +PRO O O N N 262 +PRO CB C N N 263 +PRO CG C N N 264 +PRO CD C N N 265 +PRO OXT O N N 266 +PRO H H N N 267 +PRO HA H N N 268 +PRO HB2 H N N 269 +PRO HB3 H N N 270 +PRO HG2 H N N 271 +PRO HG3 H N N 272 +PRO HD2 H N N 273 +PRO HD3 H N N 274 +PRO HXT H N N 275 +SER N N N N 276 +SER CA C N S 277 +SER C C N N 278 +SER O O N N 279 +SER CB C N N 280 +SER OG O N N 281 +SER OXT O N N 282 +SER H H N N 283 +SER H2 H N N 284 +SER HA H N N 285 +SER HB2 H N N 286 +SER HB3 H N N 287 +SER HG H N N 288 +SER HXT H N N 289 +THR N N N N 290 +THR CA C N S 291 +THR C C N N 292 +THR O O N N 293 +THR CB C N R 294 +THR OG1 O N N 295 +THR CG2 C N N 296 +THR OXT O N N 297 +THR H H N N 298 +THR H2 H N N 299 +THR HA H N N 300 +THR HB H N N 301 +THR HG1 H N N 302 +THR HG21 H N N 303 +THR HG22 H N N 304 +THR HG23 H N N 305 +THR HXT H N N 306 +TYR N N N N 307 +TYR CA C N S 308 +TYR C C N N 309 +TYR O O N N 310 +TYR CB C N N 311 +TYR CG C Y N 312 +TYR CD1 C Y N 313 +TYR CD2 C Y N 314 +TYR CE1 C Y N 315 +TYR CE2 C Y N 316 +TYR CZ C Y N 317 +TYR OH O N N 318 +TYR OXT O N N 319 +TYR H H N N 320 +TYR H2 H N N 321 +TYR HA H N N 322 +TYR HB2 H N N 323 +TYR HB3 H N N 324 +TYR HD1 H N N 325 +TYR HD2 H N N 326 +TYR HE1 H N N 327 +TYR HE2 H N N 328 +TYR HH H N N 329 +TYR HXT H N N 330 +VAL N N N N 331 +VAL CA C N S 332 +VAL C C N N 333 +VAL O O N N 334 +VAL CB C N N 335 +VAL CG1 C N N 336 +VAL CG2 C N N 337 +VAL OXT O N N 338 +VAL H H N N 339 +VAL H2 H N N 340 +VAL HA H N N 341 +VAL HB H N N 342 +VAL HG11 H N N 343 +VAL HG12 H N N 344 +VAL HG13 H N N 345 +VAL HG21 H N N 346 +VAL HG22 H N N 347 +VAL HG23 H N N 348 +VAL HXT H N N 349 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +ALA N CA sing N N 1 +ALA N H sing N N 2 +ALA N H2 sing N N 3 +ALA CA C sing N N 4 +ALA CA CB sing N N 5 +ALA CA HA sing N N 6 +ALA C O doub N N 7 +ALA C OXT sing N N 8 +ALA CB HB1 sing N N 9 +ALA CB HB2 sing N N 10 +ALA CB HB3 sing N N 11 +ALA OXT HXT sing N N 12 +ARG N CA sing N N 13 +ARG N H sing N N 14 +ARG N H2 sing N N 15 +ARG CA C sing N N 16 +ARG CA CB sing N N 17 +ARG CA HA sing N N 18 +ARG C O doub N N 19 +ARG C OXT sing N N 20 +ARG CB CG sing N N 21 +ARG CB HB2 sing N N 22 +ARG CB HB3 sing N N 23 +ARG CG CD sing N N 24 +ARG CG HG2 sing N N 25 +ARG CG HG3 sing N N 26 +ARG CD NE sing N N 27 +ARG CD HD2 sing N N 28 +ARG CD HD3 sing N N 29 +ARG NE CZ sing N N 30 +ARG NE HE sing N N 31 +ARG CZ NH1 sing N N 32 +ARG CZ NH2 doub N N 33 +ARG NH1 HH11 sing N N 34 +ARG NH1 HH12 sing N N 35 +ARG NH2 HH21 sing N N 36 +ARG NH2 HH22 sing N N 37 +ARG OXT HXT sing N N 38 +ASN N CA sing N N 39 +ASN N H sing N N 40 +ASN N H2 sing N N 41 +ASN CA C sing N N 42 +ASN CA CB sing N N 43 +ASN CA HA sing N N 44 +ASN C O doub N N 45 +ASN C OXT sing N N 46 +ASN CB CG sing N N 47 +ASN CB HB2 sing N N 48 +ASN CB HB3 sing N N 49 +ASN CG OD1 doub N N 50 +ASN CG ND2 sing N N 51 +ASN ND2 HD21 sing N N 52 +ASN ND2 HD22 sing N N 53 +ASN OXT HXT sing N N 54 +ASP N CA sing N N 55 +ASP N H sing N N 56 +ASP N H2 sing N N 57 +ASP CA C sing N N 58 +ASP CA CB sing N N 59 +ASP CA HA sing N N 60 +ASP C O doub N N 61 +ASP C OXT sing N N 62 +ASP CB CG sing N N 63 +ASP CB HB2 sing N N 64 +ASP CB HB3 sing N N 65 +ASP CG OD1 doub N N 66 +ASP CG OD2 sing N N 67 +ASP OD2 HD2 sing N N 68 +ASP OXT HXT sing N N 69 +GLN N CA sing N N 70 +GLN N H sing N N 71 +GLN N H2 sing N N 72 +GLN CA C sing N N 73 +GLN CA CB sing N N 74 +GLN CA HA sing N N 75 +GLN C O doub N N 76 +GLN C OXT sing N N 77 +GLN CB CG sing N N 78 +GLN CB HB2 sing N N 79 +GLN CB HB3 sing N N 80 +GLN CG CD sing N N 81 +GLN CG HG2 sing N N 82 +GLN CG HG3 sing N N 83 +GLN CD OE1 doub N N 84 +GLN CD NE2 sing N N 85 +GLN NE2 HE21 sing N N 86 +GLN NE2 HE22 sing N N 87 +GLN OXT HXT sing N N 88 +GLU N CA sing N N 89 +GLU N H sing N N 90 +GLU N H2 sing N N 91 +GLU CA C sing N N 92 +GLU CA CB sing N N 93 +GLU CA HA sing N N 94 +GLU C O doub N N 95 +GLU C OXT sing N N 96 +GLU CB CG sing N N 97 +GLU CB HB2 sing N N 98 +GLU CB HB3 sing N N 99 +GLU CG CD sing N N 100 +GLU CG HG2 sing N N 101 +GLU CG HG3 sing N N 102 +GLU CD OE1 doub N N 103 +GLU CD OE2 sing N N 104 +GLU OE2 HE2 sing N N 105 +GLU OXT HXT sing N N 106 +GLY N CA sing N N 107 +GLY N H sing N N 108 +GLY N H2 sing N N 109 +GLY CA C sing N N 110 +GLY CA HA2 sing N N 111 +GLY CA HA3 sing N N 112 +GLY C O doub N N 113 +GLY C OXT sing N N 114 +GLY OXT HXT sing N N 115 +HIS N CA sing N N 116 +HIS N H sing N N 117 +HIS N H2 sing N N 118 +HIS CA C sing N N 119 +HIS CA CB sing N N 120 +HIS CA HA sing N N 121 +HIS C O doub N N 122 +HIS C OXT sing N N 123 +HIS CB CG sing N N 124 +HIS CB HB2 sing N N 125 +HIS CB HB3 sing N N 126 +HIS CG ND1 sing Y N 127 +HIS CG CD2 doub Y N 128 +HIS ND1 CE1 doub Y N 129 +HIS ND1 HD1 sing N N 130 +HIS CD2 NE2 sing Y N 131 +HIS CD2 HD2 sing N N 132 +HIS CE1 NE2 sing Y N 133 +HIS CE1 HE1 sing N N 134 +HIS NE2 HE2 sing N N 135 +HIS OXT HXT sing N N 136 +HOH O H1 sing N N 137 +HOH O H2 sing N N 138 +ILE N CA sing N N 139 +ILE N H sing N N 140 +ILE N H2 sing N N 141 +ILE CA C sing N N 142 +ILE CA CB sing N N 143 +ILE CA HA sing N N 144 +ILE C O doub N N 145 +ILE C OXT sing N N 146 +ILE CB CG1 sing N N 147 +ILE CB CG2 sing N N 148 +ILE CB HB sing N N 149 +ILE CG1 CD1 sing N N 150 +ILE CG1 HG12 sing N N 151 +ILE CG1 HG13 sing N N 152 +ILE CG2 HG21 sing N N 153 +ILE CG2 HG22 sing N N 154 +ILE CG2 HG23 sing N N 155 +ILE CD1 HD11 sing N N 156 +ILE CD1 HD12 sing N N 157 +ILE CD1 HD13 sing N N 158 +ILE OXT HXT sing N N 159 +LEU N CA sing N N 160 +LEU N H sing N N 161 +LEU N H2 sing N N 162 +LEU CA C sing N N 163 +LEU CA CB sing N N 164 +LEU CA HA sing N N 165 +LEU C O doub N N 166 +LEU C OXT sing N N 167 +LEU CB CG sing N N 168 +LEU CB HB2 sing N N 169 +LEU CB HB3 sing N N 170 +LEU CG CD1 sing N N 171 +LEU CG CD2 sing N N 172 +LEU CG HG sing N N 173 +LEU CD1 HD11 sing N N 174 +LEU CD1 HD12 sing N N 175 +LEU CD1 HD13 sing N N 176 +LEU CD2 HD21 sing N N 177 +LEU CD2 HD22 sing N N 178 +LEU CD2 HD23 sing N N 179 +LEU OXT HXT sing N N 180 +LYS N CA sing N N 181 +LYS N H sing N N 182 +LYS N H2 sing N N 183 +LYS CA C sing N N 184 +LYS CA CB sing N N 185 +LYS CA HA sing N N 186 +LYS C O doub N N 187 +LYS C OXT sing N N 188 +LYS CB CG sing N N 189 +LYS CB HB2 sing N N 190 +LYS CB HB3 sing N N 191 +LYS CG CD sing N N 192 +LYS CG HG2 sing N N 193 +LYS CG HG3 sing N N 194 +LYS CD CE sing N N 195 +LYS CD HD2 sing N N 196 +LYS CD HD3 sing N N 197 +LYS CE NZ sing N N 198 +LYS CE HE2 sing N N 199 +LYS CE HE3 sing N N 200 +LYS NZ HZ1 sing N N 201 +LYS NZ HZ2 sing N N 202 +LYS NZ HZ3 sing N N 203 +LYS OXT HXT sing N N 204 +MET N CA sing N N 205 +MET N H sing N N 206 +MET N H2 sing N N 207 +MET CA C sing N N 208 +MET CA CB sing N N 209 +MET CA HA sing N N 210 +MET C O doub N N 211 +MET C OXT sing N N 212 +MET CB CG sing N N 213 +MET CB HB2 sing N N 214 +MET CB HB3 sing N N 215 +MET CG SD sing N N 216 +MET CG HG2 sing N N 217 +MET CG HG3 sing N N 218 +MET SD CE sing N N 219 +MET CE HE1 sing N N 220 +MET CE HE2 sing N N 221 +MET CE HE3 sing N N 222 +MET OXT HXT sing N N 223 +PHE N CA sing N N 224 +PHE N H sing N N 225 +PHE N H2 sing N N 226 +PHE CA C sing N N 227 +PHE CA CB sing N N 228 +PHE CA HA sing N N 229 +PHE C O doub N N 230 +PHE C OXT sing N N 231 +PHE CB CG sing N N 232 +PHE CB HB2 sing N N 233 +PHE CB HB3 sing N N 234 +PHE CG CD1 doub Y N 235 +PHE CG CD2 sing Y N 236 +PHE CD1 CE1 sing Y N 237 +PHE CD1 HD1 sing N N 238 +PHE CD2 CE2 doub Y N 239 +PHE CD2 HD2 sing N N 240 +PHE CE1 CZ doub Y N 241 +PHE CE1 HE1 sing N N 242 +PHE CE2 CZ sing Y N 243 +PHE CE2 HE2 sing N N 244 +PHE CZ HZ sing N N 245 +PHE OXT HXT sing N N 246 +PRO N CA sing N N 247 +PRO N CD sing N N 248 +PRO N H sing N N 249 +PRO CA C sing N N 250 +PRO CA CB sing N N 251 +PRO CA HA sing N N 252 +PRO C O doub N N 253 +PRO C OXT sing N N 254 +PRO CB CG sing N N 255 +PRO CB HB2 sing N N 256 +PRO CB HB3 sing N N 257 +PRO CG CD sing N N 258 +PRO CG HG2 sing N N 259 +PRO CG HG3 sing N N 260 +PRO CD HD2 sing N N 261 +PRO CD HD3 sing N N 262 +PRO OXT HXT sing N N 263 +SER N CA sing N N 264 +SER N H sing N N 265 +SER N H2 sing N N 266 +SER CA C sing N N 267 +SER CA CB sing N N 268 +SER CA HA sing N N 269 +SER C O doub N N 270 +SER C OXT sing N N 271 +SER CB OG sing N N 272 +SER CB HB2 sing N N 273 +SER CB HB3 sing N N 274 +SER OG HG sing N N 275 +SER OXT HXT sing N N 276 +THR N CA sing N N 277 +THR N H sing N N 278 +THR N H2 sing N N 279 +THR CA C sing N N 280 +THR CA CB sing N N 281 +THR CA HA sing N N 282 +THR C O doub N N 283 +THR C OXT sing N N 284 +THR CB OG1 sing N N 285 +THR CB CG2 sing N N 286 +THR CB HB sing N N 287 +THR OG1 HG1 sing N N 288 +THR CG2 HG21 sing N N 289 +THR CG2 HG22 sing N N 290 +THR CG2 HG23 sing N N 291 +THR OXT HXT sing N N 292 +TYR N CA sing N N 293 +TYR N H sing N N 294 +TYR N H2 sing N N 295 +TYR CA C sing N N 296 +TYR CA CB sing N N 297 +TYR CA HA sing N N 298 +TYR C O doub N N 299 +TYR C OXT sing N N 300 +TYR CB CG sing N N 301 +TYR CB HB2 sing N N 302 +TYR CB HB3 sing N N 303 +TYR CG CD1 doub Y N 304 +TYR CG CD2 sing Y N 305 +TYR CD1 CE1 sing Y N 306 +TYR CD1 HD1 sing N N 307 +TYR CD2 CE2 doub Y N 308 +TYR CD2 HD2 sing N N 309 +TYR CE1 CZ doub Y N 310 +TYR CE1 HE1 sing N N 311 +TYR CE2 CZ sing Y N 312 +TYR CE2 HE2 sing N N 313 +TYR CZ OH sing N N 314 +TYR OH HH sing N N 315 +TYR OXT HXT sing N N 316 +VAL N CA sing N N 317 +VAL N H sing N N 318 +VAL N H2 sing N N 319 +VAL CA C sing N N 320 +VAL CA CB sing N N 321 +VAL CA HA sing N N 322 +VAL C O doub N N 323 +VAL C OXT sing N N 324 +VAL CB CG1 sing N N 325 +VAL CB CG2 sing N N 326 +VAL CB HB sing N N 327 +VAL CG1 HG11 sing N N 328 +VAL CG1 HG12 sing N N 329 +VAL CG1 HG13 sing N N 330 +VAL CG2 HG21 sing N N 331 +VAL CG2 HG22 sing N N 332 +VAL CG2 HG23 sing N N 333 +VAL OXT HXT sing N N 334 +# +_pdbx_entity_nonpoly.entity_id 3 +_pdbx_entity_nonpoly.name water +_pdbx_entity_nonpoly.comp_id HOH +# +loop_ +_pdbx_initial_refinement_model.id +_pdbx_initial_refinement_model.entity_id_list +_pdbx_initial_refinement_model.type +_pdbx_initial_refinement_model.source_name +_pdbx_initial_refinement_model.accession_code +_pdbx_initial_refinement_model.details +1 ? 'experimental model' PDB 1UBQ 'pdb entries 1UBQ, 2OOA' +2 ? 'experimental model' PDB 2OOA 'pdb entries 1UBQ, 2OOA' +# diff --git a/tests/test_data/2oob.pdb b/tests/test_data/2oob.pdb new file mode 100644 index 0000000..a4c5879 --- /dev/null +++ b/tests/test_data/2oob.pdb @@ -0,0 +1,1449 @@ +HEADER LIGASE 25-JAN-07 2OOB +TITLE CRYSTAL STRUCTURE OF THE UBA DOMAIN FROM CBL-B UBIQUITIN LIGASE IN +TITLE 2 COMPLEX WITH UBIQUITIN +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: E3 UBIQUITIN-PROTEIN LIGASE CBL-B; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: UBA DOMAIN; +COMPND 5 SYNONYM: SIGNAL TRANSDUCTION PROTEIN CBL-B, SH3-BINDING PROTEIN CBL- +COMPND 6 B, CASITAS B-LINEAGE LYMPHOMA PROTO-ONCOGENE B, RING FINGER PROTEIN +COMPND 7 56; +COMPND 8 EC: 6.3.2.-; +COMPND 9 ENGINEERED: YES; +COMPND 10 MOL_ID: 2; +COMPND 11 MOLECULE: UBIQUITIN; +COMPND 12 CHAIN: B +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606; +SOURCE 5 GENE: CBLB, RNF56; +SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; +SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; +SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; +SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PGEX-4T-1; +SOURCE 11 MOL_ID: 2; +SOURCE 12 ORGANISM_SCIENTIFIC: BOS TAURUS; +SOURCE 13 ORGANISM_COMMON: CATTLE; +SOURCE 14 ORGANISM_TAXID: 9913 +KEYWDS PROTEIN-PROTEIN COMPLEX, LIGASE +EXPDTA X-RAY DIFFRACTION +AUTHOR G.KOZLOV,K.GEHRING +REVDAT 3 30-AUG-23 2OOB 1 SEQADV +REVDAT 2 05-AUG-08 2OOB 1 JRNL VERSN +REVDAT 1 06-FEB-07 2OOB 0 +JRNL AUTH P.PESCHARD,G.KOZLOV,T.LIN,I.A.MIRZA,A.M.BERGHUIS, +JRNL AUTH 2 S.LIPKOWITZ,M.PARK,K.GEHRING +JRNL TITL STRUCTURAL BASIS FOR UBIQUITIN-MEDIATED DIMERIZATION AND +JRNL TITL 2 ACTIVATION OF THE UBIQUITIN PROTEIN LIGASE CBL-B. +JRNL REF MOL.CELL V. 27 474 2007 +JRNL REFN ISSN 1097-2765 +JRNL PMID 17679095 +JRNL DOI 10.1016/J.MOLCEL.2007.06.023 +REMARK 2 +REMARK 2 RESOLUTION. 1.90 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.2.0005 +REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER, +REMARK 3 : NICHOLLS,WINN,LONG,VAGIN +REMARK 3 +REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.15 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 COMPLETENESS FOR RANGE (%) : 98.7 +REMARK 3 NUMBER OF REFLECTIONS : 10076 +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) : 0.199 +REMARK 3 R VALUE (WORKING SET) : 0.197 +REMARK 3 FREE R VALUE : 0.256 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.800 +REMARK 3 FREE R VALUE TEST SET COUNT : 505 +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) : 1.90 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.95 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 671 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 90.49 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2230 +REMARK 3 BIN FREE R VALUE SET COUNT : 43 +REMARK 3 BIN FREE R VALUE : 0.3680 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 924 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 134 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 21.70 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : 0.01000 +REMARK 3 B22 (A**2) : 0.00000 +REMARK 3 B33 (A**2) : 0.00000 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : 0.00000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.162 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.161 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.108 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.620 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.946 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.897 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 933 ; 0.017 ; 0.022 +REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1253 ; 1.753 ; 1.982 +REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 114 ; 6.203 ; 5.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 45 ;29.879 ;25.556 +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 186 ;15.133 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 6 ;17.774 ;15.000 +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 147 ; 0.147 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 679 ; 0.006 ; 0.020 +REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 406 ; 0.211 ; 0.200 +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 640 ; 0.312 ; 0.200 +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 112 ; 0.176 ; 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): 58 ; 0.231 ; 0.200 +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 16 ; 0.242 ; 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): 593 ; 1.042 ; 1.500 +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 929 ; 1.728 ; 2.000 +REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 373 ; 2.888 ; 3.000 +REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 324 ; 4.777 ; 4.500 +REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS STATISTICS +REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : 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: NULL +REMARK 4 +REMARK 4 2OOB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-JAN-07. +REMARK 100 THE DEPOSITION ID IS D_1000041383. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 20-APR-06 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 5.0 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : ROTATING ANODE +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : RIGAKU +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 +REMARK 200 MONOCHROMATOR : GRAPHITE +REMARK 200 OPTICS : OSMIC MULTILAYER CONFOCAL OPTICS +REMARK 200 +REMARK 200 DETECTOR TYPE : IMAGE PLATE +REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IV++ +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 +REMARK 200 DATA SCALING SOFTWARE : HKL-2000 +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 10568 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 +REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 +REMARK 200 DATA REDUNDANCY : 6.900 +REMARK 200 R MERGE (I) : 0.04100 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 29.9000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.97 +REMARK 200 COMPLETENESS FOR SHELL (%) : 92.7 +REMARK 200 DATA REDUNDANCY IN SHELL : 6.10 +REMARK 200 R MERGE FOR SHELL (I) : 0.12800 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 10.90 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: PHASER +REMARK 200 STARTING MODEL: PDB ENTRIES 1UBQ, 2OOA +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 46.59 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M CALCIUM CHLORIDE, 0.1M SODIUM +REMARK 280 ACETATE, 20% PEG6000, PH 5.0, VAPOR DIFFUSION, HANGING DROP, +REMARK 280 TEMPERATURE 293K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 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 X+1/2,Y+1/2,Z+1/2 +REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 +REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 +REMARK 290 8555 X+1/2,-Y+1/2,-Z+1/2 +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 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 1.000000 0.000000 0.000000 25.30400 +REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 27.39200 +REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 47.31050 +REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 25.30400 +REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 27.39200 +REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 47.31050 +REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 25.30400 +REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 27.39200 +REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 47.31050 +REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 25.30400 +REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 27.39200 +REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 47.31050 +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: DIMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 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 HOH A 110 LIES ON A SPECIAL POSITION. +REMARK 375 HOH B 150 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 GLY A 922 +REMARK 465 SER A 923 +REMARK 465 GLY A 924 +REMARK 465 PRO A 925 +REMARK 465 GLU A 926 +REMARK 465 ALA A 927 +REMARK 465 ALA A 928 +REMARK 465 PRO A 973 +REMARK 465 LEU B 73 +REMARK 465 ARG B 74 +REMARK 465 GLY B 75 +REMARK 465 GLY B 76 +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 OE1 GLU B 64 O HOH B 157 2.17 +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 ASN A 931 55.37 -111.80 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 2OO9 RELATED DB: PDB +REMARK 900 RELATED ID: 2OOA RELATED DB: PDB +REMARK 900 CBL-B UBA +DBREF 2OOB A 924 973 UNP Q13191 CBLB_HUMAN 924 973 +DBREF 2OOB B 1 76 UNP P62990 UBIQ_BOVIN 1 76 +SEQADV 2OOB GLY A 922 UNP Q13191 CLONING ARTIFACT +SEQADV 2OOB SER A 923 UNP Q13191 CLONING ARTIFACT +SEQRES 1 A 52 GLY SER GLY PRO GLU ALA ALA LEU GLU ASN VAL ASP ALA +SEQRES 2 A 52 LYS ILE ALA LYS LEU MET GLY GLU GLY TYR ALA PHE GLU +SEQRES 3 A 52 GLU VAL LYS ARG ALA LEU GLU ILE ALA GLN ASN ASN VAL +SEQRES 4 A 52 GLU VAL ALA ARG SER ILE LEU ARG GLU PHE ALA PHE PRO +SEQRES 1 B 76 MET GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE +SEQRES 2 B 76 THR LEU GLU VAL GLU PRO SER ASP THR ILE GLU ASN VAL +SEQRES 3 B 76 LYS ALA LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP +SEQRES 4 B 76 GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP +SEQRES 5 B 76 GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER +SEQRES 6 B 76 THR LEU HIS LEU VAL LEU ARG LEU ARG GLY GLY +FORMUL 3 HOH *134(H2 O) +HELIX 1 1 ASN A 931 GLU A 942 1 12 +HELIX 2 2 ALA A 945 ALA A 956 1 12 +HELIX 3 3 ASN A 959 ALA A 971 1 13 +HELIX 4 4 THR B 22 GLY B 35 1 14 +HELIX 5 5 PRO B 37 ASP B 39 5 3 +HELIX 6 6 LEU B 56 ASN B 60 5 5 +SHEET 1 A 5 THR B 12 GLU B 16 0 +SHEET 2 A 5 GLN B 2 LYS B 6 -1 N VAL B 5 O ILE B 13 +SHEET 3 A 5 THR B 66 LEU B 71 1 O LEU B 67 N PHE B 4 +SHEET 4 A 5 GLN B 41 PHE B 45 -1 N ARG B 42 O VAL B 70 +SHEET 5 A 5 LYS B 48 GLN B 49 -1 O LYS B 48 N PHE B 45 +CRYST1 50.608 54.784 94.621 90.00 90.00 90.00 I 2 2 2 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.019760 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.018254 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.010568 0.00000 +ATOM 1 N LEU A 929 26.117 -5.693 15.769 1.00 29.81 N +ATOM 2 CA LEU A 929 27.153 -4.857 15.061 1.00 29.93 C +ATOM 3 C LEU A 929 26.486 -3.835 14.143 1.00 29.74 C +ATOM 4 O LEU A 929 26.790 -2.625 14.181 1.00 29.50 O +ATOM 5 CB LEU A 929 28.096 -5.742 14.248 1.00 30.37 C +ATOM 6 CG LEU A 929 29.617 -5.471 14.154 1.00 28.52 C +ATOM 7 CD1 LEU A 929 30.109 -5.719 12.711 1.00 27.72 C +ATOM 8 CD2 LEU A 929 30.111 -4.134 14.702 1.00 25.22 C +ATOM 9 N GLU A 930 25.592 -4.316 13.283 1.00 29.50 N +ATOM 10 CA GLU A 930 24.720 -3.411 12.581 1.00 29.52 C +ATOM 11 C GLU A 930 23.799 -3.032 13.722 1.00 28.84 C +ATOM 12 O GLU A 930 23.834 -3.649 14.790 1.00 30.73 O +ATOM 13 CB GLU A 930 24.057 -4.070 11.368 1.00 30.31 C +ATOM 14 CG GLU A 930 25.092 -4.539 10.271 1.00 32.29 C +ATOM 15 CD GLU A 930 26.361 -3.610 10.128 1.00 33.77 C +ATOM 16 OE1 GLU A 930 26.199 -2.374 9.952 1.00 35.75 O +ATOM 17 OE2 GLU A 930 27.517 -4.127 10.199 1.00 32.22 O +ATOM 18 N ASN A 931 23.064 -1.967 13.629 1.00 27.08 N +ATOM 19 CA ASN A 931 22.627 -1.491 14.972 1.00 24.79 C +ATOM 20 C ASN A 931 21.131 -1.716 15.039 1.00 21.71 C +ATOM 21 O ASN A 931 20.392 -0.807 15.330 1.00 20.44 O +ATOM 22 CB ASN A 931 23.051 -0.021 15.168 1.00 24.40 C +ATOM 23 CG ASN A 931 23.184 0.410 16.651 1.00 25.91 C +ATOM 24 OD1 ASN A 931 23.037 -0.377 17.613 1.00 26.29 O +ATOM 25 ND2 ASN A 931 23.449 1.699 16.827 1.00 26.39 N +ATOM 26 N VAL A 932 20.715 -2.967 14.802 1.00 19.44 N +ATOM 27 CA VAL A 932 19.317 -3.241 14.414 1.00 18.49 C +ATOM 28 C VAL A 932 18.230 -2.792 15.396 1.00 16.51 C +ATOM 29 O VAL A 932 17.280 -2.124 14.973 1.00 16.08 O +ATOM 30 CB VAL A 932 19.089 -4.686 13.880 1.00 19.25 C +ATOM 31 CG1 VAL A 932 17.615 -4.913 13.531 1.00 20.18 C +ATOM 32 CG2 VAL A 932 19.942 -4.876 12.601 1.00 20.29 C +ATOM 33 N ASP A 933 18.390 -3.151 16.665 1.00 14.44 N +ATOM 34 CA ASP A 933 17.419 -2.787 17.711 1.00 13.12 C +ATOM 35 C ASP A 933 17.374 -1.266 17.822 1.00 11.75 C +ATOM 36 O ASP A 933 16.299 -0.698 17.955 1.00 10.97 O +ATOM 37 CB ASP A 933 17.827 -3.363 19.061 1.00 12.60 C +ATOM 38 CG ASP A 933 17.624 -4.878 19.165 1.00 14.67 C +ATOM 39 OD1 ASP A 933 18.073 -5.413 20.195 1.00 14.47 O +ATOM 40 OD2 ASP A 933 17.023 -5.511 18.251 1.00 16.37 O +ATOM 41 N ALA A 934 18.540 -0.603 17.782 1.00 10.80 N +ATOM 42 CA ALA A 934 18.553 0.895 17.848 1.00 11.56 C +ATOM 43 C ALA A 934 17.863 1.493 16.630 1.00 12.27 C +ATOM 44 O ALA A 934 17.145 2.501 16.753 1.00 12.08 O +ATOM 45 CB ALA A 934 20.003 1.474 17.974 1.00 12.40 C +ATOM 46 N LYS A 935 18.070 0.875 15.462 1.00 11.97 N +ATOM 47 CA LYS A 935 17.440 1.342 14.211 1.00 12.60 C +ATOM 48 C LYS A 935 15.921 1.104 14.231 1.00 12.45 C +ATOM 49 O LYS A 935 15.166 1.992 13.818 1.00 12.53 O +ATOM 50 CB LYS A 935 18.088 0.668 12.985 1.00 13.38 C +ATOM 51 CG LYS A 935 19.521 1.152 12.754 1.00 13.04 C +ATOM 52 CD LYS A 935 20.121 0.542 11.509 1.00 13.17 C +ATOM 53 CE LYS A 935 21.534 1.063 11.268 1.00 14.86 C +ATOM 54 NZ LYS A 935 22.026 0.174 10.138 1.00 16.40 N +ATOM 55 N ILE A 936 15.488 -0.050 14.751 1.00 10.93 N +ATOM 56 CA ILE A 936 14.052 -0.297 14.943 1.00 12.45 C +ATOM 57 C ILE A 936 13.452 0.787 15.847 1.00 12.85 C +ATOM 58 O ILE A 936 12.435 1.394 15.502 1.00 12.24 O +ATOM 59 CB ILE A 936 13.745 -1.704 15.528 1.00 12.04 C +ATOM 60 CG1 ILE A 936 14.094 -2.804 14.500 1.00 13.51 C +ATOM 61 CG2 ILE A 936 12.259 -1.812 15.942 1.00 10.62 C +ATOM 62 CD1 ILE A 936 14.188 -4.227 15.098 1.00 13.79 C +ATOM 63 N ALA A 937 14.092 1.012 16.997 1.00 12.41 N +ATOM 64 CA ALA A 937 13.563 1.943 17.992 1.00 13.27 C +ATOM 65 C ALA A 937 13.434 3.345 17.380 1.00 13.70 C +ATOM 66 O ALA A 937 12.383 3.988 17.537 1.00 13.87 O +ATOM 67 CB ALA A 937 14.461 1.986 19.264 1.00 13.52 C +ATOM 68 N LYS A 938 14.487 3.797 16.709 1.00 13.33 N +ATOM 69 CA LYS A 938 14.516 5.135 16.063 1.00 14.79 C +ATOM 70 C LYS A 938 13.353 5.313 15.084 1.00 14.31 C +ATOM 71 O LYS A 938 12.597 6.313 15.156 1.00 14.53 O +ATOM 72 CB LYS A 938 15.835 5.361 15.333 1.00 14.78 C +ATOM 73 CG LYS A 938 15.955 6.769 14.630 1.00 15.12 C +ATOM 74 CD LYS A 938 17.317 6.902 13.974 1.00 16.87 C +ATOM 75 CE LYS A 938 17.465 8.161 13.137 1.00 19.98 C +ATOM 76 NZ LYS A 938 17.004 9.352 13.922 1.00 20.21 N +ATOM 77 N LEU A 939 13.174 4.350 14.179 1.00 13.07 N +ATOM 78 CA LEU A 939 12.091 4.484 13.203 1.00 12.80 C +ATOM 79 C LEU A 939 10.698 4.340 13.820 1.00 13.35 C +ATOM 80 O LEU A 939 9.778 5.053 13.430 1.00 13.43 O +ATOM 81 CB LEU A 939 12.298 3.578 11.990 1.00 12.68 C +ATOM 82 CG LEU A 939 13.504 3.935 11.110 1.00 13.83 C +ATOM 83 CD1 LEU A 939 13.793 2.730 10.115 1.00 16.52 C +ATOM 84 CD2 LEU A 939 13.330 5.286 10.403 1.00 14.32 C +ATOM 85 N MET A 940 10.559 3.456 14.808 1.00 14.90 N +ATOM 86 CA MET A 940 9.319 3.388 15.602 1.00 15.24 C +ATOM 87 C MET A 940 9.022 4.781 16.182 1.00 16.41 C +ATOM 88 O MET A 940 7.882 5.233 16.135 1.00 17.62 O +ATOM 89 CB MET A 940 9.439 2.354 16.713 1.00 14.52 C +ATOM 90 CG MET A 940 9.360 0.917 16.203 1.00 14.63 C +ATOM 91 SD MET A 940 9.512 -0.265 17.578 1.00 17.42 S +ATOM 92 CE MET A 940 7.976 0.001 18.479 1.00 19.11 C +ATOM 93 N GLY A 941 10.055 5.478 16.647 1.00 16.53 N +ATOM 94 CA GLY A 941 9.886 6.815 17.255 1.00 17.00 C +ATOM 95 C GLY A 941 9.341 7.837 16.286 1.00 17.76 C +ATOM 96 O GLY A 941 8.689 8.788 16.705 1.00 18.57 O +ATOM 97 N GLU A 942 9.565 7.631 14.985 1.00 17.82 N +ATOM 98 CA GLU A 942 9.040 8.532 13.953 1.00 19.51 C +ATOM 99 C GLU A 942 7.565 8.333 13.637 1.00 20.28 C +ATOM 100 O GLU A 942 7.002 9.064 12.826 1.00 21.60 O +ATOM 101 CB GLU A 942 9.904 8.492 12.676 1.00 19.05 C +ATOM 102 CG GLU A 942 11.333 8.876 12.955 1.00 19.58 C +ATOM 103 CD GLU A 942 12.249 8.785 11.754 1.00 21.50 C +ATOM 104 OE1 GLU A 942 11.761 8.704 10.608 1.00 19.37 O +ATOM 105 OE2 GLU A 942 13.487 8.789 11.974 1.00 20.59 O +ATOM 106 N GLY A 943 6.937 7.368 14.282 1.00 21.07 N +ATOM 107 CA GLY A 943 5.496 7.253 14.259 1.00 22.65 C +ATOM 108 C GLY A 943 5.041 6.006 13.529 1.00 22.38 C +ATOM 109 O GLY A 943 3.983 6.009 12.905 1.00 23.50 O +ATOM 110 N TYR A 944 5.840 4.947 13.596 1.00 21.26 N +ATOM 111 CA TYR A 944 5.524 3.703 12.905 1.00 20.43 C +ATOM 112 C TYR A 944 5.509 2.503 13.852 1.00 20.65 C +ATOM 113 O TYR A 944 6.254 2.420 14.838 1.00 19.42 O +ATOM 114 CB TYR A 944 6.488 3.451 11.715 1.00 21.14 C +ATOM 115 CG TYR A 944 6.569 4.594 10.759 1.00 20.12 C +ATOM 116 CD1 TYR A 944 5.514 4.852 9.858 1.00 20.39 C +ATOM 117 CD2 TYR A 944 7.669 5.455 10.763 1.00 17.96 C +ATOM 118 CE1 TYR A 944 5.560 5.940 8.995 1.00 20.13 C +ATOM 119 CE2 TYR A 944 7.729 6.556 9.868 1.00 21.63 C +ATOM 120 CZ TYR A 944 6.644 6.782 8.993 1.00 22.12 C +ATOM 121 OH TYR A 944 6.665 7.842 8.096 1.00 23.64 O +ATOM 122 N ALA A 945 4.668 1.542 13.518 1.00 19.66 N +ATOM 123 CA ALA A 945 4.487 0.376 14.355 1.00 19.88 C +ATOM 124 C ALA A 945 5.650 -0.632 14.237 1.00 19.21 C +ATOM 125 O ALA A 945 6.300 -0.720 13.198 1.00 18.25 O +ATOM 126 CB ALA A 945 3.144 -0.295 13.981 1.00 19.79 C +ATOM 127 N PHE A 946 5.897 -1.397 15.294 1.00 18.98 N +ATOM 128 CA PHE A 946 6.998 -2.356 15.297 1.00 19.43 C +ATOM 129 C PHE A 946 7.065 -3.276 14.054 1.00 19.51 C +ATOM 130 O PHE A 946 8.126 -3.399 13.424 1.00 18.02 O +ATOM 131 CB PHE A 946 7.050 -3.190 16.566 1.00 18.98 C +ATOM 132 CG PHE A 946 8.032 -4.340 16.475 1.00 22.17 C +ATOM 133 CD1 PHE A 946 9.391 -4.133 16.691 1.00 18.72 C +ATOM 134 CD2 PHE A 946 7.588 -5.625 16.124 1.00 22.44 C +ATOM 135 CE1 PHE A 946 10.288 -5.174 16.589 1.00 23.37 C +ATOM 136 CE2 PHE A 946 8.480 -6.682 16.018 1.00 22.89 C +ATOM 137 CZ PHE A 946 9.844 -6.452 16.251 1.00 21.97 C +ATOM 138 N GLU A 947 5.961 -3.939 13.703 1.00 19.24 N +ATOM 139 CA GLU A 947 6.017 -4.883 12.554 1.00 20.13 C +ATOM 140 C GLU A 947 6.348 -4.203 11.217 1.00 19.21 C +ATOM 141 O GLU A 947 7.103 -4.748 10.429 1.00 19.28 O +ATOM 142 CB GLU A 947 4.719 -5.702 12.420 1.00 21.09 C +ATOM 143 CG GLU A 947 4.296 -6.425 13.711 1.00 27.05 C +ATOM 144 CD GLU A 947 5.158 -7.633 14.106 1.00 35.91 C +ATOM 145 OE1 GLU A 947 4.779 -8.300 15.118 1.00 39.48 O +ATOM 146 OE2 GLU A 947 6.191 -7.941 13.432 1.00 39.08 O +ATOM 147 N GLU A 948 5.770 -3.031 10.967 1.00 19.19 N +ATOM 148 CA GLU A 948 6.116 -2.205 9.804 1.00 20.22 C +ATOM 149 C GLU A 948 7.616 -1.862 9.746 1.00 17.76 C +ATOM 150 O GLU A 948 8.274 -1.959 8.703 1.00 16.39 O +ATOM 151 CB GLU A 948 5.338 -0.882 9.866 1.00 20.14 C +ATOM 152 CG GLU A 948 3.900 -1.009 9.415 1.00 24.52 C +ATOM 153 CD GLU A 948 3.051 0.214 9.756 1.00 25.97 C +ATOM 154 OE1 GLU A 948 2.014 0.373 9.085 1.00 31.69 O +ATOM 155 OE2 GLU A 948 3.390 1.002 10.707 1.00 34.37 O +ATOM 156 N VAL A 949 8.139 -1.407 10.880 1.00 16.09 N +ATOM 157 CA VAL A 949 9.543 -0.971 10.944 1.00 14.97 C +ATOM 158 C VAL A 949 10.470 -2.163 10.715 1.00 15.05 C +ATOM 159 O VAL A 949 11.378 -2.069 9.914 1.00 14.59 O +ATOM 160 CB VAL A 949 9.885 -0.287 12.299 1.00 14.53 C +ATOM 161 CG1 VAL A 949 11.407 -0.086 12.418 1.00 13.30 C +ATOM 162 CG2 VAL A 949 9.145 1.049 12.424 1.00 12.58 C +ATOM 163 N LYS A 950 10.233 -3.258 11.434 1.00 14.97 N +ATOM 164 CA LYS A 950 10.988 -4.495 11.256 1.00 17.41 C +ATOM 165 C LYS A 950 11.030 -4.894 9.774 1.00 16.91 C +ATOM 166 O LYS A 950 12.105 -5.134 9.231 1.00 16.16 O +ATOM 167 CB LYS A 950 10.367 -5.641 12.076 1.00 17.57 C +ATOM 168 CG LYS A 950 11.251 -6.893 12.116 1.00 20.07 C +ATOM 169 CD LYS A 950 10.527 -8.075 12.753 1.00 19.78 C +ATOM 170 CE LYS A 950 11.349 -9.382 12.620 1.00 20.99 C +ATOM 171 NZ LYS A 950 12.620 -9.348 13.459 1.00 20.48 N +ATOM 172 N ARG A 951 9.845 -4.978 9.161 1.00 16.72 N +ATOM 173 CA ARG A 951 9.717 -5.342 7.758 1.00 17.21 C +ATOM 174 C ARG A 951 10.410 -4.348 6.809 1.00 16.86 C +ATOM 175 O ARG A 951 11.105 -4.763 5.873 1.00 16.23 O +ATOM 176 CB ARG A 951 8.239 -5.487 7.406 1.00 17.88 C +ATOM 177 CG ARG A 951 8.001 -5.912 5.972 1.00 22.11 C +ATOM 178 CD ARG A 951 8.687 -7.252 5.655 1.00 28.39 C +ATOM 179 NE ARG A 951 8.474 -7.591 4.250 1.00 32.90 N +ATOM 180 CZ ARG A 951 9.301 -8.324 3.518 1.00 34.41 C +ATOM 181 NH1 ARG A 951 10.422 -8.811 4.056 1.00 33.89 N +ATOM 182 NH2 ARG A 951 9.008 -8.549 2.236 1.00 35.66 N +ATOM 183 N ALA A 952 10.219 -3.044 7.031 1.00 15.72 N +ATOM 184 CA ALA A 952 10.937 -2.038 6.199 1.00 16.25 C +ATOM 185 C ALA A 952 12.470 -2.146 6.305 1.00 15.97 C +ATOM 186 O ALA A 952 13.177 -1.990 5.303 1.00 15.79 O +ATOM 187 CB ALA A 952 10.486 -0.595 6.558 1.00 16.07 C +ATOM 188 N LEU A 953 12.997 -2.367 7.514 1.00 16.55 N +ATOM 189 CA LEU A 953 14.457 -2.504 7.673 1.00 17.11 C +ATOM 190 C LEU A 953 14.980 -3.734 6.953 1.00 18.12 C +ATOM 191 O LEU A 953 16.060 -3.679 6.350 1.00 18.20 O +ATOM 192 CB LEU A 953 14.880 -2.533 9.148 1.00 17.29 C +ATOM 193 CG LEU A 953 14.969 -1.147 9.802 1.00 17.83 C +ATOM 194 CD1 LEU A 953 15.209 -1.242 11.298 1.00 20.95 C +ATOM 195 CD2 LEU A 953 16.069 -0.334 9.183 1.00 17.11 C +ATOM 196 N GLU A 954 14.217 -4.824 7.028 1.00 19.06 N +ATOM 197 CA GLU A 954 14.517 -6.054 6.258 1.00 20.96 C +ATOM 198 C GLU A 954 14.609 -5.749 4.767 1.00 20.50 C +ATOM 199 O GLU A 954 15.634 -6.012 4.138 1.00 21.21 O +ATOM 200 CB GLU A 954 13.401 -7.057 6.402 1.00 21.98 C +ATOM 201 CG GLU A 954 13.321 -7.830 7.658 1.00 27.29 C +ATOM 202 CD GLU A 954 12.130 -8.767 7.572 1.00 33.92 C +ATOM 203 OE1 GLU A 954 12.101 -9.564 6.595 1.00 36.67 O +ATOM 204 OE2 GLU A 954 11.212 -8.667 8.423 1.00 34.94 O +ATOM 205 N ILE A 955 13.540 -5.181 4.222 1.00 19.90 N +ATOM 206 CA ILE A 955 13.510 -4.794 2.809 1.00 19.70 C +ATOM 207 C ILE A 955 14.711 -3.898 2.465 1.00 19.53 C +ATOM 208 O ILE A 955 15.399 -4.135 1.459 1.00 19.01 O +ATOM 209 CB ILE A 955 12.143 -4.176 2.424 1.00 19.91 C +ATOM 210 CG1 ILE A 955 11.039 -5.239 2.467 1.00 21.27 C +ATOM 211 CG2 ILE A 955 12.208 -3.484 1.069 1.00 18.24 C +ATOM 212 CD1 ILE A 955 9.660 -4.667 2.389 1.00 24.83 C +ATOM 213 N ALA A 956 14.975 -2.892 3.308 1.00 18.89 N +ATOM 214 CA ALA A 956 16.082 -1.937 3.123 1.00 19.22 C +ATOM 215 C ALA A 956 17.500 -2.446 3.433 1.00 19.57 C +ATOM 216 O ALA A 956 18.461 -1.690 3.343 1.00 19.17 O +ATOM 217 CB ALA A 956 15.809 -0.632 3.950 1.00 18.14 C +ATOM 218 N GLN A 957 17.620 -3.708 3.831 1.00 20.22 N +ATOM 219 CA GLN A 957 18.905 -4.294 4.193 1.00 21.37 C +ATOM 220 C GLN A 957 19.596 -3.419 5.242 1.00 21.18 C +ATOM 221 O GLN A 957 20.784 -3.086 5.128 1.00 21.60 O +ATOM 222 CB GLN A 957 19.746 -4.561 2.928 1.00 20.73 C +ATOM 223 CG GLN A 957 18.972 -5.415 1.870 1.00 21.88 C +ATOM 224 CD GLN A 957 19.811 -5.776 0.625 1.00 25.70 C +ATOM 225 OE1 GLN A 957 19.351 -6.498 -0.270 1.00 31.58 O +ATOM 226 NE2 GLN A 957 21.026 -5.251 0.555 1.00 29.87 N +ATOM 227 N ASN A 958 18.803 -3.022 6.256 1.00 20.59 N +ATOM 228 CA ASN A 958 19.249 -2.232 7.416 1.00 20.10 C +ATOM 229 C ASN A 958 19.674 -0.776 7.150 1.00 19.50 C +ATOM 230 O ASN A 958 20.182 -0.102 8.037 1.00 18.91 O +ATOM 231 CB ASN A 958 20.281 -3.017 8.264 1.00 20.82 C +ATOM 232 CG ASN A 958 19.666 -4.225 8.922 1.00 23.32 C +ATOM 233 OD1 ASN A 958 18.446 -4.258 9.166 1.00 24.18 O +ATOM 234 ND2 ASN A 958 20.508 -5.253 9.227 1.00 24.54 N +ATOM 235 N ASN A 959 19.373 -0.265 5.947 1.00 19.30 N +ATOM 236 CA ASN A 959 19.645 1.143 5.638 1.00 19.26 C +ATOM 237 C ASN A 959 18.477 1.988 6.176 1.00 18.66 C +ATOM 238 O ASN A 959 17.332 1.845 5.702 1.00 17.58 O +ATOM 239 CB ASN A 959 19.836 1.336 4.114 1.00 19.54 C +ATOM 240 CG ASN A 959 20.173 2.750 3.750 1.00 20.03 C +ATOM 241 OD1 ASN A 959 19.445 3.664 4.093 1.00 20.86 O +ATOM 242 ND2 ASN A 959 21.289 2.944 3.046 1.00 21.48 N +ATOM 243 N VAL A 960 18.770 2.855 7.154 1.00 17.79 N +ATOM 244 CA VAL A 960 17.743 3.633 7.862 1.00 17.46 C +ATOM 245 C VAL A 960 17.036 4.590 6.937 1.00 17.34 C +ATOM 246 O VAL A 960 15.819 4.682 6.982 1.00 16.71 O +ATOM 247 CB VAL A 960 18.296 4.401 9.100 1.00 17.58 C +ATOM 248 CG1 VAL A 960 17.226 5.391 9.666 1.00 17.58 C +ATOM 249 CG2 VAL A 960 18.614 3.420 10.173 1.00 18.59 C +ATOM 250 N GLU A 961 17.818 5.260 6.081 1.00 18.12 N +ATOM 251 CA GLU A 961 17.302 6.244 5.123 1.00 18.73 C +ATOM 252 C GLU A 961 16.330 5.565 4.142 1.00 17.37 C +ATOM 253 O GLU A 961 15.257 6.080 3.820 1.00 15.69 O +ATOM 254 CB GLU A 961 18.479 6.883 4.366 1.00 20.54 C +ATOM 255 CG GLU A 961 19.542 7.652 5.219 1.00 25.83 C +ATOM 256 CD GLU A 961 20.286 6.835 6.339 1.00 34.48 C +ATOM 257 OE1 GLU A 961 20.618 5.618 6.174 1.00 33.46 O +ATOM 258 OE2 GLU A 961 20.574 7.457 7.412 1.00 37.58 O +ATOM 259 N VAL A 962 16.696 4.379 3.682 1.00 16.06 N +ATOM 260 CA VAL A 962 15.821 3.643 2.740 1.00 14.62 C +ATOM 261 C VAL A 962 14.570 3.109 3.422 1.00 13.77 C +ATOM 262 O VAL A 962 13.469 3.263 2.888 1.00 12.59 O +ATOM 263 CB VAL A 962 16.586 2.517 2.020 1.00 14.95 C +ATOM 264 CG1 VAL A 962 15.604 1.636 1.219 1.00 16.20 C +ATOM 265 CG2 VAL A 962 17.646 3.129 1.113 1.00 15.05 C +ATOM 266 N ALA A 963 14.725 2.501 4.603 1.00 13.06 N +ATOM 267 CA ALA A 963 13.558 2.036 5.372 1.00 12.62 C +ATOM 268 C ALA A 963 12.602 3.200 5.638 1.00 13.30 C +ATOM 269 O ALA A 963 11.372 3.030 5.594 1.00 12.87 O +ATOM 270 CB ALA A 963 14.017 1.460 6.683 1.00 12.30 C +ATOM 271 N ARG A 964 13.166 4.363 5.970 1.00 13.98 N +ATOM 272 CA ARG A 964 12.335 5.544 6.280 1.00 14.53 C +ATOM 273 C ARG A 964 11.527 5.917 5.052 1.00 15.51 C +ATOM 274 O ARG A 964 10.322 6.171 5.163 1.00 16.48 O +ATOM 275 CB ARG A 964 13.184 6.742 6.742 1.00 14.45 C +ATOM 276 CG ARG A 964 12.313 8.033 6.924 1.00 15.17 C +ATOM 277 CD ARG A 964 13.161 9.205 7.412 1.00 16.13 C +ATOM 278 NE ARG A 964 13.790 8.946 8.709 1.00 18.52 N +ATOM 279 CZ ARG A 964 15.095 8.886 8.939 1.00 21.13 C +ATOM 280 NH1 ARG A 964 15.988 9.052 7.960 1.00 23.08 N +ATOM 281 NH2 ARG A 964 15.506 8.633 10.165 1.00 23.86 N +ATOM 282 N SER A 965 12.179 5.935 3.882 1.00 16.02 N +ATOM 283 CA SER A 965 11.463 6.232 2.635 1.00 16.76 C +ATOM 284 C SER A 965 10.337 5.235 2.375 1.00 16.38 C +ATOM 285 O SER A 965 9.268 5.613 1.915 1.00 16.10 O +ATOM 286 CB SER A 965 12.414 6.288 1.441 1.00 16.78 C +ATOM 287 OG SER A 965 13.381 7.313 1.601 1.00 18.77 O +ATOM 288 N ILE A 966 10.565 3.960 2.688 1.00 16.68 N +ATOM 289 CA ILE A 966 9.520 2.951 2.545 1.00 16.83 C +ATOM 290 C ILE A 966 8.338 3.233 3.471 1.00 16.76 C +ATOM 291 O ILE A 966 7.189 3.230 3.043 1.00 17.67 O +ATOM 292 CB ILE A 966 10.076 1.522 2.751 1.00 17.17 C +ATOM 293 CG1 ILE A 966 11.063 1.174 1.616 1.00 17.80 C +ATOM 294 CG2 ILE A 966 8.929 0.499 2.906 1.00 16.81 C +ATOM 295 CD1 ILE A 966 11.973 -0.020 1.936 1.00 16.60 C +ATOM 296 N LEU A 967 8.635 3.533 4.731 1.00 17.19 N +ATOM 297 CA LEU A 967 7.627 3.764 5.731 1.00 17.32 C +ATOM 298 C LEU A 967 6.756 4.987 5.370 1.00 18.40 C +ATOM 299 O LEU A 967 5.510 4.943 5.494 1.00 17.81 O +ATOM 300 CB LEU A 967 8.310 3.930 7.092 1.00 17.93 C +ATOM 301 CG LEU A 967 8.896 2.623 7.660 1.00 17.63 C +ATOM 302 CD1 LEU A 967 9.919 2.883 8.805 1.00 14.10 C +ATOM 303 CD2 LEU A 967 7.760 1.644 8.073 1.00 17.92 C +ATOM 304 N ARG A 968 7.409 6.044 4.893 1.00 18.46 N +ATOM 305 CA ARG A 968 6.708 7.288 4.490 1.00 20.93 C +ATOM 306 C ARG A 968 5.846 7.060 3.263 1.00 21.84 C +ATOM 307 O ARG A 968 4.677 7.513 3.190 1.00 22.36 O +ATOM 308 CB ARG A 968 7.692 8.402 4.171 1.00 20.14 C +ATOM 309 CG ARG A 968 8.350 8.960 5.402 1.00 25.01 C +ATOM 310 CD ARG A 968 9.139 10.223 5.118 1.00 29.15 C +ATOM 311 NE ARG A 968 9.661 10.700 6.389 1.00 33.37 N +ATOM 312 CZ ARG A 968 10.520 11.700 6.566 1.00 32.20 C +ATOM 313 NH1 ARG A 968 10.908 12.008 7.804 1.00 27.89 N +ATOM 314 NH2 ARG A 968 10.985 12.375 5.523 1.00 33.89 N +ATOM 315 N GLU A 969 6.425 6.359 2.300 1.00 22.31 N +ATOM 316 CA GLU A 969 5.743 6.109 1.036 1.00 24.33 C +ATOM 317 C GLU A 969 4.463 5.289 1.207 1.00 24.53 C +ATOM 318 O GLU A 969 3.438 5.560 0.556 1.00 24.35 O +ATOM 319 CB GLU A 969 6.678 5.360 0.085 1.00 24.06 C +ATOM 320 CG GLU A 969 6.127 5.244 -1.347 1.00 29.10 C +ATOM 321 CD GLU A 969 6.044 6.577 -2.082 1.00 34.27 C +ATOM 322 OE1 GLU A 969 5.378 6.619 -3.129 1.00 39.51 O +ATOM 323 OE2 GLU A 969 6.639 7.578 -1.637 1.00 37.63 O +ATOM 324 N PHE A 970 4.525 4.273 2.052 1.00 24.55 N +ATOM 325 CA PHE A 970 3.456 3.286 2.101 1.00 25.97 C +ATOM 326 C PHE A 970 2.610 3.345 3.363 1.00 27.21 C +ATOM 327 O PHE A 970 1.783 2.479 3.595 1.00 26.50 O +ATOM 328 CB PHE A 970 4.023 1.890 1.831 1.00 26.09 C +ATOM 329 CG PHE A 970 4.629 1.769 0.463 1.00 26.16 C +ATOM 330 CD1 PHE A 970 3.808 1.628 -0.664 1.00 26.05 C +ATOM 331 CD2 PHE A 970 6.009 1.856 0.286 1.00 26.32 C +ATOM 332 CE1 PHE A 970 4.364 1.557 -1.939 1.00 24.95 C +ATOM 333 CE2 PHE A 970 6.577 1.763 -1.002 1.00 28.33 C +ATOM 334 CZ PHE A 970 5.745 1.613 -2.107 1.00 27.54 C +ATOM 335 N ALA A 971 2.812 4.398 4.158 1.00 29.22 N +ATOM 336 CA ALA A 971 1.981 4.693 5.334 1.00 30.95 C +ATOM 337 C ALA A 971 0.496 4.713 4.985 1.00 32.25 C +ATOM 338 O ALA A 971 0.099 5.245 3.938 1.00 32.15 O +ATOM 339 CB ALA A 971 2.394 6.027 5.952 1.00 30.98 C +ATOM 340 N PHE A 972 -0.302 4.096 5.858 1.00 33.86 N +ATOM 341 CA PHE A 972 -1.773 4.142 5.799 1.00 34.87 C +ATOM 342 C PHE A 972 -2.341 4.236 7.217 1.00 35.41 C +ATOM 343 O PHE A 972 -2.067 3.351 8.036 1.00 35.98 O +ATOM 344 CB PHE A 972 -2.356 2.909 5.090 1.00 35.34 C +ATOM 345 CG PHE A 972 -3.854 2.735 5.300 1.00 35.30 C +ATOM 346 CD1 PHE A 972 -4.354 1.620 5.991 1.00 36.88 C +ATOM 347 CD2 PHE A 972 -4.757 3.690 4.824 1.00 35.91 C +ATOM 348 CE1 PHE A 972 -5.755 1.436 6.202 1.00 36.25 C +ATOM 349 CE2 PHE A 972 -6.152 3.528 5.025 1.00 37.16 C +ATOM 350 CZ PHE A 972 -6.655 2.390 5.723 1.00 36.52 C +TER 351 PHE A 972 +ATOM 352 N MET B 1 20.321 -9.325 38.937 1.00 15.91 N +ATOM 353 CA MET B 1 21.299 -9.028 37.853 1.00 16.40 C +ATOM 354 C MET B 1 20.905 -7.682 37.267 1.00 15.70 C +ATOM 355 O MET B 1 19.831 -7.153 37.582 1.00 16.27 O +ATOM 356 CB MET B 1 21.305 -10.119 36.761 1.00 16.69 C +ATOM 357 CG MET B 1 20.079 -10.100 35.815 1.00 17.98 C +ATOM 358 SD MET B 1 20.020 -11.386 34.565 1.00 19.50 S +ATOM 359 CE MET B 1 18.488 -11.049 33.684 1.00 17.01 C +ATOM 360 N GLN B 2 21.791 -7.106 36.469 1.00 14.74 N +ATOM 361 CA GLN B 2 21.512 -5.795 35.892 1.00 14.23 C +ATOM 362 C GLN B 2 21.237 -5.914 34.401 1.00 12.75 C +ATOM 363 O GLN B 2 21.849 -6.714 33.695 1.00 13.93 O +ATOM 364 CB GLN B 2 22.687 -4.843 36.133 1.00 14.95 C +ATOM 365 CG GLN B 2 22.796 -4.411 37.590 1.00 18.19 C +ATOM 366 CD GLN B 2 23.895 -3.378 37.781 1.00 22.13 C +ATOM 367 OE1 GLN B 2 24.858 -3.319 36.991 1.00 23.72 O +ATOM 368 NE2 GLN B 2 23.733 -2.534 38.778 1.00 24.57 N +ATOM 369 N ILE B 3 20.286 -5.118 33.931 1.00 12.78 N +ATOM 370 CA ILE B 3 20.130 -4.925 32.491 1.00 11.71 C +ATOM 371 C ILE B 3 20.059 -3.410 32.263 1.00 11.58 C +ATOM 372 O ILE B 3 19.826 -2.633 33.208 1.00 11.80 O +ATOM 373 CB ILE B 3 18.851 -5.654 31.903 1.00 11.23 C +ATOM 374 CG1 ILE B 3 17.584 -5.070 32.515 1.00 11.17 C +ATOM 375 CG2 ILE B 3 18.933 -7.205 32.098 1.00 9.27 C +ATOM 376 CD1 ILE B 3 16.283 -5.463 31.734 1.00 13.21 C +ATOM 377 N PHE B 4 20.244 -3.008 31.012 1.00 11.67 N +ATOM 378 CA PHE B 4 20.170 -1.599 30.620 1.00 12.26 C +ATOM 379 C PHE B 4 19.021 -1.347 29.680 1.00 11.72 C +ATOM 380 O PHE B 4 18.667 -2.199 28.896 1.00 12.11 O +ATOM 381 CB PHE B 4 21.488 -1.156 29.947 1.00 11.90 C +ATOM 382 CG PHE B 4 22.704 -1.530 30.759 1.00 12.69 C +ATOM 383 CD1 PHE B 4 23.541 -2.564 30.356 1.00 15.11 C +ATOM 384 CD2 PHE B 4 22.936 -0.902 31.981 1.00 15.48 C +ATOM 385 CE1 PHE B 4 24.653 -2.943 31.146 1.00 12.97 C +ATOM 386 CE2 PHE B 4 24.035 -1.287 32.798 1.00 15.06 C +ATOM 387 CZ PHE B 4 24.870 -2.308 32.372 1.00 12.98 C +ATOM 388 N VAL B 5 18.476 -0.141 29.757 1.00 12.97 N +ATOM 389 CA VAL B 5 17.427 0.305 28.835 1.00 12.93 C +ATOM 390 C VAL B 5 17.846 1.658 28.252 1.00 12.96 C +ATOM 391 O VAL B 5 18.009 2.625 28.978 1.00 14.02 O +ATOM 392 CB VAL B 5 16.040 0.423 29.538 1.00 13.18 C +ATOM 393 CG1 VAL B 5 14.976 0.899 28.508 1.00 13.28 C +ATOM 394 CG2 VAL B 5 15.622 -0.923 30.172 1.00 12.09 C +ATOM 395 N LYS B 6 18.068 1.675 26.947 1.00 12.80 N +ATOM 396 CA LYS B 6 18.452 2.871 26.195 1.00 14.00 C +ATOM 397 C LYS B 6 17.207 3.571 25.690 1.00 13.97 C +ATOM 398 O LYS B 6 16.349 2.923 25.088 1.00 12.79 O +ATOM 399 CB LYS B 6 19.285 2.428 25.005 1.00 13.69 C +ATOM 400 CG LYS B 6 19.708 3.496 24.002 1.00 20.23 C +ATOM 401 CD LYS B 6 20.974 2.989 23.329 1.00 29.71 C +ATOM 402 CE LYS B 6 21.015 3.192 21.783 1.00 31.41 C +ATOM 403 NZ LYS B 6 21.969 2.227 21.172 1.00 28.51 N +ATOM 404 N THR B 7 17.114 4.890 25.926 1.00 13.01 N +ATOM 405 CA THR B 7 15.955 5.683 25.458 1.00 13.24 C +ATOM 406 C THR B 7 16.374 6.496 24.228 1.00 13.62 C +ATOM 407 O THR B 7 17.570 6.659 23.974 1.00 13.94 O +ATOM 408 CB THR B 7 15.444 6.644 26.529 1.00 12.98 C +ATOM 409 OG1 THR B 7 16.372 7.736 26.633 1.00 14.88 O +ATOM 410 CG2 THR B 7 15.282 5.922 27.921 1.00 14.12 C +ATOM 411 N LEU B 8 15.407 7.033 23.483 1.00 13.25 N +ATOM 412 CA LEU B 8 15.754 7.760 22.274 1.00 15.24 C +ATOM 413 C LEU B 8 16.339 9.148 22.562 1.00 16.60 C +ATOM 414 O LEU B 8 16.873 9.799 21.653 1.00 15.75 O +ATOM 415 CB LEU B 8 14.545 7.870 21.332 1.00 14.86 C +ATOM 416 CG LEU B 8 14.107 6.528 20.732 1.00 15.58 C +ATOM 417 CD1 LEU B 8 12.753 6.631 20.075 1.00 17.48 C +ATOM 418 CD2 LEU B 8 15.161 6.117 19.698 1.00 16.07 C +ATOM 419 N THR B 9 16.202 9.602 23.805 1.00 18.43 N +ATOM 420 CA THR B 9 16.784 10.888 24.216 1.00 20.26 C +ATOM 421 C THR B 9 18.248 10.739 24.626 1.00 21.05 C +ATOM 422 O THR B 9 18.882 11.714 25.030 1.00 22.09 O +ATOM 423 CB THR B 9 15.991 11.564 25.345 1.00 20.11 C +ATOM 424 OG1 THR B 9 16.061 10.777 26.554 1.00 21.14 O +ATOM 425 CG2 THR B 9 14.558 11.751 24.910 1.00 19.69 C +ATOM 426 N GLY B 10 18.769 9.527 24.482 1.00 19.19 N +ATOM 427 CA GLY B 10 20.146 9.197 24.802 1.00 20.20 C +ATOM 428 C GLY B 10 20.370 8.687 26.216 1.00 19.93 C +ATOM 429 O GLY B 10 21.514 8.465 26.602 1.00 20.74 O +ATOM 430 N LYS B 11 19.306 8.554 27.019 1.00 18.89 N +ATOM 431 CA LYS B 11 19.500 8.068 28.399 1.00 19.18 C +ATOM 432 C LYS B 11 19.715 6.546 28.457 1.00 18.08 C +ATOM 433 O LYS B 11 19.099 5.819 27.671 1.00 18.04 O +ATOM 434 CB LYS B 11 18.351 8.474 29.346 1.00 19.46 C +ATOM 435 CG LYS B 11 18.521 7.807 30.728 1.00 24.05 C +ATOM 436 CD LYS B 11 17.949 8.515 31.931 1.00 31.27 C +ATOM 437 CE LYS B 11 18.931 8.427 33.159 1.00 33.41 C +ATOM 438 NZ LYS B 11 19.517 7.078 33.510 1.00 33.80 N +ATOM 439 N THR B 12 20.602 6.091 29.361 1.00 16.97 N +ATOM 440 CA THR B 12 20.765 4.664 29.717 1.00 16.20 C +ATOM 441 C THR B 12 20.286 4.452 31.164 1.00 16.98 C +ATOM 442 O THR B 12 20.892 4.972 32.132 1.00 17.54 O +ATOM 443 CB THR B 12 22.215 4.180 29.600 1.00 16.18 C +ATOM 444 OG1 THR B 12 22.655 4.288 28.241 1.00 15.87 O +ATOM 445 CG2 THR B 12 22.359 2.692 30.042 1.00 17.82 C +ATOM 446 N ILE B 13 19.191 3.713 31.301 1.00 15.35 N +ATOM 447 CA ILE B 13 18.602 3.373 32.594 1.00 15.55 C +ATOM 448 C ILE B 13 19.157 2.005 32.996 1.00 14.70 C +ATOM 449 O ILE B 13 19.183 1.108 32.173 1.00 13.51 O +ATOM 450 CB ILE B 13 17.055 3.271 32.470 1.00 15.31 C +ATOM 451 CG1 ILE B 13 16.469 4.570 31.870 1.00 17.04 C +ATOM 452 CG2 ILE B 13 16.414 2.926 33.820 1.00 16.42 C +ATOM 453 CD1 ILE B 13 15.091 4.425 31.274 1.00 19.50 C +ATOM 454 N THR B 14 19.614 1.861 34.237 1.00 13.93 N +ATOM 455 CA THR B 14 20.043 0.539 34.723 1.00 14.56 C +ATOM 456 C THR B 14 18.952 -0.013 35.627 1.00 14.87 C +ATOM 457 O THR B 14 18.435 0.696 36.510 1.00 15.34 O +ATOM 458 CB THR B 14 21.367 0.617 35.511 1.00 15.33 C +ATOM 459 OG1 THR B 14 22.364 1.190 34.676 1.00 14.53 O +ATOM 460 CG2 THR B 14 21.848 -0.795 35.914 1.00 15.54 C +ATOM 461 N LEU B 15 18.588 -1.275 35.408 1.00 13.90 N +ATOM 462 CA LEU B 15 17.535 -1.891 36.207 1.00 14.97 C +ATOM 463 C LEU B 15 18.125 -3.053 36.960 1.00 14.85 C +ATOM 464 O LEU B 15 19.019 -3.723 36.445 1.00 14.36 O +ATOM 465 CB LEU B 15 16.443 -2.420 35.279 1.00 14.12 C +ATOM 466 CG LEU B 15 15.231 -1.579 34.875 1.00 18.21 C +ATOM 467 CD1 LEU B 15 15.116 -0.048 35.311 1.00 13.78 C +ATOM 468 CD2 LEU B 15 14.719 -1.962 33.470 1.00 15.04 C +ATOM 469 N GLU B 16 17.585 -3.287 38.151 1.00 14.77 N +ATOM 470 CA GLU B 16 17.862 -4.469 38.966 1.00 16.25 C +ATOM 471 C GLU B 16 16.737 -5.492 38.754 1.00 16.07 C +ATOM 472 O GLU B 16 15.584 -5.227 39.081 1.00 17.13 O +ATOM 473 CB GLU B 16 17.880 -4.025 40.423 1.00 17.13 C +ATOM 474 CG GLU B 16 18.931 -4.662 41.287 1.00 23.20 C +ATOM 475 CD GLU B 16 20.347 -4.659 40.685 1.00 23.29 C +ATOM 476 OE1 GLU B 16 21.108 -3.625 40.657 1.00 25.58 O +ATOM 477 OE2 GLU B 16 20.690 -5.752 40.256 1.00 24.18 O +ATOM 478 N VAL B 17 17.066 -6.629 38.169 1.00 15.60 N +ATOM 479 CA VAL B 17 16.038 -7.594 37.731 1.00 15.51 C +ATOM 480 C VAL B 17 16.452 -9.035 38.048 1.00 16.38 C +ATOM 481 O VAL B 17 17.625 -9.301 38.332 1.00 17.00 O +ATOM 482 CB VAL B 17 15.721 -7.452 36.193 1.00 14.95 C +ATOM 483 CG1 VAL B 17 15.222 -6.034 35.841 1.00 13.62 C +ATOM 484 CG2 VAL B 17 16.950 -7.822 35.326 1.00 14.38 C +ATOM 485 N GLU B 18 15.497 -9.963 37.974 1.00 16.26 N +ATOM 486 CA GLU B 18 15.820 -11.380 37.980 1.00 17.82 C +ATOM 487 C GLU B 18 15.400 -11.942 36.640 1.00 17.52 C +ATOM 488 O GLU B 18 14.523 -11.365 36.004 1.00 16.89 O +ATOM 489 CB GLU B 18 15.067 -12.101 39.128 1.00 19.08 C +ATOM 490 CG GLU B 18 15.542 -11.721 40.530 1.00 23.64 C +ATOM 491 CD GLU B 18 17.028 -11.973 40.789 1.00 28.22 C +ATOM 492 OE1 GLU B 18 17.675 -12.767 40.078 1.00 34.41 O +ATOM 493 OE2 GLU B 18 17.567 -11.361 41.717 1.00 32.93 O +ATOM 494 N PRO B 19 16.000 -13.079 36.205 1.00 17.76 N +ATOM 495 CA PRO B 19 15.601 -13.705 34.948 1.00 17.64 C +ATOM 496 C PRO B 19 14.102 -13.986 34.845 1.00 16.53 C +ATOM 497 O PRO B 19 13.555 -13.923 33.755 1.00 16.64 O +ATOM 498 CB PRO B 19 16.400 -15.025 34.964 1.00 17.83 C +ATOM 499 CG PRO B 19 17.640 -14.650 35.706 1.00 20.25 C +ATOM 500 CD PRO B 19 17.104 -13.833 36.849 1.00 18.14 C +ATOM 501 N SER B 20 13.447 -14.260 35.975 1.00 16.01 N +ATOM 502 CA SER B 20 12.006 -14.581 36.005 1.00 16.35 C +ATOM 503 C SER B 20 11.091 -13.358 35.996 1.00 16.55 C +ATOM 504 O SER B 20 9.862 -13.504 35.968 1.00 15.67 O +ATOM 505 CB SER B 20 11.702 -15.445 37.259 1.00 16.18 C +ATOM 506 OG SER B 20 12.043 -14.709 38.434 1.00 16.54 O +ATOM 507 N ASP B 21 11.659 -12.144 36.052 1.00 16.21 N +ATOM 508 CA ASP B 21 10.830 -10.924 36.009 1.00 16.71 C +ATOM 509 C ASP B 21 10.072 -10.896 34.687 1.00 16.47 C +ATOM 510 O ASP B 21 10.676 -11.103 33.613 1.00 15.25 O +ATOM 511 CB ASP B 21 11.670 -9.626 36.155 1.00 16.96 C +ATOM 512 CG ASP B 21 12.139 -9.360 37.593 1.00 20.97 C +ATOM 513 OD1 ASP B 21 11.796 -10.126 38.511 1.00 25.48 O +ATOM 514 OD2 ASP B 21 12.862 -8.372 37.800 1.00 20.86 O +ATOM 515 N THR B 22 8.771 -10.611 34.767 1.00 16.43 N +ATOM 516 CA THR B 22 7.955 -10.412 33.564 1.00 16.21 C +ATOM 517 C THR B 22 8.250 -9.091 32.916 1.00 15.80 C +ATOM 518 O THR B 22 8.744 -8.196 33.574 1.00 14.79 O +ATOM 519 CB THR B 22 6.443 -10.454 33.847 1.00 17.05 C +ATOM 520 OG1 THR B 22 6.044 -9.344 34.666 1.00 17.18 O +ATOM 521 CG2 THR B 22 6.110 -11.763 34.518 1.00 19.08 C +ATOM 522 N ILE B 23 7.883 -8.953 31.642 1.00 14.89 N +ATOM 523 CA ILE B 23 8.051 -7.697 30.942 1.00 15.50 C +ATOM 524 C ILE B 23 7.244 -6.592 31.655 1.00 15.93 C +ATOM 525 O ILE B 23 7.703 -5.453 31.758 1.00 15.88 O +ATOM 526 CB ILE B 23 7.691 -7.825 29.446 1.00 15.10 C +ATOM 527 CG1 ILE B 23 8.600 -8.868 28.757 1.00 15.06 C +ATOM 528 CG2 ILE B 23 7.818 -6.463 28.726 1.00 16.29 C +ATOM 529 CD1 ILE B 23 10.102 -8.661 29.000 1.00 15.53 C +ATOM 530 N GLU B 24 6.063 -6.930 32.170 1.00 15.42 N +ATOM 531 CA GLU B 24 5.291 -5.936 32.917 1.00 17.03 C +ATOM 532 C GLU B 24 6.033 -5.475 34.183 1.00 16.28 C +ATOM 533 O GLU B 24 6.012 -4.289 34.507 1.00 16.62 O +ATOM 534 CB GLU B 24 3.891 -6.472 33.265 1.00 17.92 C +ATOM 535 CG GLU B 24 2.949 -5.431 33.925 1.00 23.25 C +ATOM 536 CD GLU B 24 2.451 -4.325 32.966 1.00 26.62 C +ATOM 537 OE1 GLU B 24 2.527 -4.438 31.729 1.00 29.92 O +ATOM 538 OE2 GLU B 24 1.962 -3.307 33.467 1.00 30.11 O +ATOM 539 N ASN B 25 6.655 -6.409 34.899 1.00 16.22 N +ATOM 540 CA ASN B 25 7.526 -6.083 36.031 1.00 16.41 C +ATOM 541 C ASN B 25 8.602 -5.061 35.587 1.00 15.60 C +ATOM 542 O ASN B 25 8.905 -4.097 36.306 1.00 15.08 O +ATOM 543 CB ASN B 25 8.282 -7.327 36.564 1.00 16.96 C +ATOM 544 CG ASN B 25 7.413 -8.334 37.363 1.00 21.32 C +ATOM 545 OD1 ASN B 25 7.842 -9.512 37.609 1.00 22.35 O +ATOM 546 ND2 ASN B 25 6.232 -7.910 37.773 1.00 21.97 N +ATOM 547 N VAL B 26 9.227 -5.328 34.436 1.00 14.67 N +ATOM 548 CA VAL B 26 10.305 -4.467 33.933 1.00 14.54 C +ATOM 549 C VAL B 26 9.775 -3.046 33.646 1.00 15.03 C +ATOM 550 O VAL B 26 10.411 -2.029 33.993 1.00 14.94 O +ATOM 551 CB VAL B 26 10.979 -5.095 32.701 1.00 14.22 C +ATOM 552 CG1 VAL B 26 11.804 -4.071 31.936 1.00 15.08 C +ATOM 553 CG2 VAL B 26 11.841 -6.296 33.129 1.00 15.55 C +ATOM 554 N LYS B 27 8.605 -2.991 33.020 1.00 14.54 N +ATOM 555 CA LYS B 27 7.909 -1.722 32.764 1.00 14.54 C +ATOM 556 C LYS B 27 7.617 -0.940 34.046 1.00 15.23 C +ATOM 557 O LYS B 27 7.796 0.282 34.094 1.00 15.55 O +ATOM 558 CB LYS B 27 6.620 -2.007 31.995 1.00 15.49 C +ATOM 559 CG LYS B 27 6.895 -2.394 30.518 1.00 14.74 C +ATOM 560 CD LYS B 27 5.561 -2.647 29.710 1.00 14.76 C +ATOM 561 CE LYS B 27 5.846 -3.019 28.255 1.00 15.49 C +ATOM 562 NZ LYS B 27 4.525 -2.903 27.576 1.00 21.95 N +ATOM 563 N ALA B 28 7.185 -1.660 35.081 1.00 14.94 N +ATOM 564 CA ALA B 28 6.938 -1.087 36.411 1.00 15.55 C +ATOM 565 C ALA B 28 8.223 -0.495 37.024 1.00 15.22 C +ATOM 566 O ALA B 28 8.191 0.585 37.606 1.00 15.26 O +ATOM 567 CB ALA B 28 6.317 -2.161 37.330 1.00 16.07 C +ATOM 568 N LYS B 29 9.342 -1.204 36.892 1.00 14.81 N +ATOM 569 CA LYS B 29 10.652 -0.682 37.334 1.00 14.63 C +ATOM 570 C LYS B 29 11.085 0.565 36.579 1.00 15.05 C +ATOM 571 O LYS B 29 11.622 1.500 37.157 1.00 14.93 O +ATOM 572 CB LYS B 29 11.731 -1.764 37.181 1.00 14.83 C +ATOM 573 CG LYS B 29 11.565 -2.939 38.133 1.00 15.17 C +ATOM 574 CD LYS B 29 12.550 -4.041 37.802 1.00 17.16 C +ATOM 575 CE LYS B 29 12.213 -5.304 38.547 1.00 20.24 C +ATOM 576 NZ LYS B 29 12.605 -5.104 39.938 1.00 23.73 N +ATOM 577 N ILE B 30 10.886 0.573 35.270 1.00 15.34 N +ATOM 578 CA ILE B 30 11.157 1.768 34.476 1.00 15.65 C +ATOM 579 C ILE B 30 10.274 2.938 34.931 1.00 17.37 C +ATOM 580 O ILE B 30 10.749 4.083 35.077 1.00 18.37 O +ATOM 581 CB ILE B 30 10.946 1.490 32.980 1.00 15.67 C +ATOM 582 CG1 ILE B 30 11.958 0.455 32.485 1.00 15.70 C +ATOM 583 CG2 ILE B 30 11.060 2.804 32.162 1.00 15.16 C +ATOM 584 CD1 ILE B 30 11.792 0.123 31.004 1.00 11.25 C +ATOM 585 N GLN B 31 9.004 2.663 35.178 1.00 18.29 N +ATOM 586 CA GLN B 31 8.119 3.688 35.755 1.00 20.51 C +ATOM 587 C GLN B 31 8.627 4.220 37.100 1.00 21.50 C +ATOM 588 O GLN B 31 8.598 5.417 37.319 1.00 21.57 O +ATOM 589 CB GLN B 31 6.713 3.131 35.943 1.00 20.55 C +ATOM 590 CG GLN B 31 5.721 4.104 36.593 1.00 22.20 C +ATOM 591 CD GLN B 31 4.377 3.475 36.784 1.00 22.00 C +ATOM 592 OE1 GLN B 31 4.271 2.268 36.997 1.00 26.92 O +ATOM 593 NE2 GLN B 31 3.329 4.275 36.685 1.00 23.37 N +ATOM 594 N ASP B 32 9.039 3.329 38.004 1.00 22.74 N +ATOM 595 CA ASP B 32 9.551 3.744 39.332 1.00 25.02 C +ATOM 596 C ASP B 32 10.720 4.673 39.203 1.00 26.50 C +ATOM 597 O ASP B 32 10.798 5.683 39.902 1.00 26.87 O +ATOM 598 CB ASP B 32 9.944 2.548 40.191 1.00 25.21 C +ATOM 599 CG ASP B 32 8.746 1.744 40.632 1.00 26.49 C +ATOM 600 OD1 ASP B 32 8.930 0.636 41.159 1.00 28.74 O +ATOM 601 OD2 ASP B 32 7.607 2.221 40.446 1.00 28.32 O +ATOM 602 N LYS B 33 11.632 4.380 38.292 1.00 28.14 N +ATOM 603 CA LYS B 33 12.768 5.278 38.214 1.00 30.00 C +ATOM 604 C LYS B 33 12.706 6.460 37.225 1.00 30.34 C +ATOM 605 O LYS B 33 13.441 7.432 37.409 1.00 30.91 O +ATOM 606 CB LYS B 33 14.088 4.523 38.217 1.00 30.67 C +ATOM 607 CG LYS B 33 14.464 3.806 36.989 1.00 31.19 C +ATOM 608 CD LYS B 33 15.953 3.581 37.087 1.00 32.07 C +ATOM 609 CE LYS B 33 16.342 2.813 38.335 1.00 31.66 C +ATOM 610 NZ LYS B 33 17.812 2.883 38.485 1.00 31.25 N +ATOM 611 N GLU B 34 11.787 6.414 36.262 1.00 30.72 N +ATOM 612 CA GLU B 34 11.649 7.453 35.240 1.00 31.62 C +ATOM 613 C GLU B 34 10.294 8.164 35.125 1.00 31.65 C +ATOM 614 O GLU B 34 10.196 9.194 34.462 1.00 32.00 O +ATOM 615 CB GLU B 34 12.047 6.886 33.867 1.00 32.17 C +ATOM 616 CG GLU B 34 13.501 6.419 33.817 1.00 32.97 C +ATOM 617 CD GLU B 34 14.459 7.569 33.652 1.00 37.21 C +ATOM 618 OE1 GLU B 34 14.128 8.471 32.841 1.00 38.91 O +ATOM 619 OE2 GLU B 34 15.519 7.586 34.331 1.00 37.72 O +ATOM 620 N GLY B 35 9.245 7.618 35.727 1.00 31.32 N +ATOM 621 CA GLY B 35 7.917 8.229 35.617 1.00 31.36 C +ATOM 622 C GLY B 35 7.029 7.882 34.430 1.00 31.77 C +ATOM 623 O GLY B 35 5.921 8.424 34.301 1.00 32.59 O +ATOM 624 N ILE B 36 7.478 6.972 33.564 1.00 31.04 N +ATOM 625 CA ILE B 36 6.678 6.585 32.409 1.00 30.20 C +ATOM 626 C ILE B 36 5.754 5.436 32.767 1.00 29.37 C +ATOM 627 O ILE B 36 6.252 4.397 33.197 1.00 29.40 O +ATOM 628 CB ILE B 36 7.576 6.132 31.218 1.00 30.44 C +ATOM 629 CG1 ILE B 36 8.696 7.150 30.982 1.00 31.04 C +ATOM 630 CG2 ILE B 36 6.702 5.904 29.954 1.00 29.85 C +ATOM 631 CD1 ILE B 36 10.019 6.576 30.547 1.00 30.80 C +ATOM 632 N PRO B 37 4.419 5.603 32.567 1.00 28.29 N +ATOM 633 CA PRO B 37 3.463 4.528 32.750 1.00 27.75 C +ATOM 634 C PRO B 37 3.795 3.353 31.832 1.00 26.72 C +ATOM 635 O PRO B 37 4.243 3.579 30.699 1.00 25.06 O +ATOM 636 CB PRO B 37 2.131 5.160 32.341 1.00 27.98 C +ATOM 637 CG PRO B 37 2.349 6.638 32.572 1.00 29.61 C +ATOM 638 CD PRO B 37 3.748 6.847 32.141 1.00 29.11 C +ATOM 639 N PRO B 38 3.630 2.112 32.343 1.00 26.76 N +ATOM 640 CA PRO B 38 3.782 0.895 31.552 1.00 27.16 C +ATOM 641 C PRO B 38 3.072 0.916 30.191 1.00 28.28 C +ATOM 642 O PRO B 38 3.617 0.388 29.233 1.00 28.29 O +ATOM 643 CB PRO B 38 3.233 -0.182 32.477 1.00 27.53 C +ATOM 644 CG PRO B 38 3.655 0.308 33.833 1.00 27.04 C +ATOM 645 CD PRO B 38 3.378 1.796 33.767 1.00 26.73 C +ATOM 646 N ASP B 39 1.892 1.534 30.082 1.00 29.12 N +ATOM 647 CA ASP B 39 1.203 1.526 28.784 1.00 29.42 C +ATOM 648 C ASP B 39 1.763 2.486 27.734 1.00 28.73 C +ATOM 649 O ASP B 39 1.391 2.397 26.552 1.00 30.24 O +ATOM 650 CB ASP B 39 -0.316 1.689 28.901 1.00 30.44 C +ATOM 651 CG ASP B 39 -0.711 2.815 29.777 1.00 31.39 C +ATOM 652 OD1 ASP B 39 -1.710 2.618 30.475 1.00 34.65 O +ATOM 653 OD2 ASP B 39 -0.037 3.874 29.804 1.00 33.73 O +ATOM 654 N GLN B 40 2.624 3.407 28.143 1.00 27.04 N +ATOM 655 CA GLN B 40 3.356 4.207 27.169 1.00 25.59 C +ATOM 656 C GLN B 40 4.691 3.622 26.712 1.00 22.77 C +ATOM 657 O GLN B 40 5.397 4.256 25.942 1.00 21.80 O +ATOM 658 CB GLN B 40 3.539 5.623 27.659 1.00 26.47 C +ATOM 659 CG GLN B 40 2.194 6.356 27.593 1.00 30.34 C +ATOM 660 CD GLN B 40 2.044 7.350 28.667 1.00 33.09 C +ATOM 661 OE1 GLN B 40 0.974 7.437 29.300 1.00 38.76 O +ATOM 662 NE2 GLN B 40 3.100 8.128 28.908 1.00 34.76 N +ATOM 663 N GLN B 41 5.010 2.422 27.169 1.00 18.59 N +ATOM 664 CA GLN B 41 6.344 1.873 26.962 1.00 16.63 C +ATOM 665 C GLN B 41 6.296 0.780 25.884 1.00 16.44 C +ATOM 666 O GLN B 41 5.459 -0.128 25.926 1.00 17.03 O +ATOM 667 CB GLN B 41 6.861 1.288 28.272 1.00 15.78 C +ATOM 668 CG GLN B 41 7.216 2.349 29.341 1.00 14.03 C +ATOM 669 CD GLN B 41 7.708 1.710 30.597 1.00 17.41 C +ATOM 670 OE1 GLN B 41 8.464 0.736 30.554 1.00 14.32 O +ATOM 671 NE2 GLN B 41 7.260 2.236 31.749 1.00 16.33 N +ATOM 672 N ARG B 42 7.201 0.852 24.926 1.00 16.11 N +ATOM 673 CA ARG B 42 7.443 -0.316 24.072 1.00 15.66 C +ATOM 674 C ARG B 42 8.908 -0.692 24.229 1.00 15.54 C +ATOM 675 O ARG B 42 9.776 0.192 24.132 1.00 14.66 O +ATOM 676 CB ARG B 42 7.139 0.019 22.624 1.00 17.32 C +ATOM 677 CG ARG B 42 5.684 0.346 22.378 1.00 21.67 C +ATOM 678 CD ARG B 42 4.786 -0.854 22.733 1.00 26.53 C +ATOM 679 NE ARG B 42 3.425 -0.485 22.379 1.00 33.24 N +ATOM 680 CZ ARG B 42 2.576 0.130 23.197 1.00 35.30 C +ATOM 681 NH1 ARG B 42 2.911 0.411 24.452 1.00 36.06 N +ATOM 682 NH2 ARG B 42 1.381 0.468 22.743 1.00 38.14 N +ATOM 683 N LEU B 43 9.175 -1.975 24.485 1.00 14.42 N +ATOM 684 CA LEU B 43 10.552 -2.492 24.637 1.00 13.08 C +ATOM 685 C LEU B 43 10.942 -3.463 23.511 1.00 14.56 C +ATOM 686 O LEU B 43 10.197 -4.406 23.174 1.00 15.26 O +ATOM 687 CB LEU B 43 10.703 -3.138 26.018 1.00 13.28 C +ATOM 688 CG LEU B 43 10.553 -2.228 27.258 1.00 11.40 C +ATOM 689 CD1 LEU B 43 10.383 -3.118 28.538 1.00 11.57 C +ATOM 690 CD2 LEU B 43 11.809 -1.326 27.362 1.00 12.18 C +ATOM 691 N ILE B 44 12.116 -3.226 22.950 1.00 14.10 N +ATOM 692 CA ILE B 44 12.657 -3.927 21.798 1.00 15.53 C +ATOM 693 C ILE B 44 13.939 -4.626 22.266 1.00 14.99 C +ATOM 694 O ILE B 44 14.827 -3.998 22.850 1.00 14.40 O +ATOM 695 CB ILE B 44 13.020 -2.926 20.653 1.00 15.41 C +ATOM 696 CG1 ILE B 44 11.792 -2.097 20.236 1.00 17.78 C +ATOM 697 CG2 ILE B 44 13.679 -3.612 19.426 1.00 16.49 C +ATOM 698 CD1 ILE B 44 10.537 -2.943 19.936 1.00 16.67 C +ATOM 699 N PHE B 45 14.049 -5.907 21.977 1.00 14.59 N +ATOM 700 CA PHE B 45 15.312 -6.597 22.180 1.00 15.95 C +ATOM 701 C PHE B 45 15.434 -7.694 21.147 1.00 15.76 C +ATOM 702 O PHE B 45 14.484 -8.479 20.929 1.00 16.96 O +ATOM 703 CB PHE B 45 15.438 -7.165 23.609 1.00 16.29 C +ATOM 704 CG PHE B 45 16.732 -7.938 23.858 1.00 17.30 C +ATOM 705 CD1 PHE B 45 17.930 -7.265 24.073 1.00 16.45 C +ATOM 706 CD2 PHE B 45 16.740 -9.343 23.825 1.00 18.21 C +ATOM 707 CE1 PHE B 45 19.132 -7.972 24.295 1.00 18.52 C +ATOM 708 CE2 PHE B 45 17.926 -10.054 24.048 1.00 21.91 C +ATOM 709 CZ PHE B 45 19.125 -9.370 24.266 1.00 19.60 C +ATOM 710 N ALA B 46 16.586 -7.716 20.494 1.00 16.30 N +ATOM 711 CA ALA B 46 16.955 -8.778 19.550 1.00 17.28 C +ATOM 712 C ALA B 46 15.897 -8.954 18.449 1.00 17.99 C +ATOM 713 O ALA B 46 15.427 -10.078 18.167 1.00 18.58 O +ATOM 714 CB ALA B 46 17.205 -10.078 20.321 1.00 17.19 C +ATOM 715 N GLY B 47 15.514 -7.831 17.833 1.00 17.29 N +ATOM 716 CA GLY B 47 14.511 -7.808 16.754 1.00 17.86 C +ATOM 717 C GLY B 47 13.097 -8.229 17.153 1.00 17.41 C +ATOM 718 O GLY B 47 12.301 -8.620 16.297 1.00 18.26 O +ATOM 719 N LYS B 48 12.793 -8.177 18.445 1.00 17.51 N +ATOM 720 CA LYS B 48 11.472 -8.524 18.963 1.00 18.45 C +ATOM 721 C LYS B 48 10.888 -7.429 19.844 1.00 19.17 C +ATOM 722 O LYS B 48 11.634 -6.705 20.532 1.00 18.35 O +ATOM 723 CB LYS B 48 11.531 -9.830 19.756 1.00 19.20 C +ATOM 724 CG LYS B 48 11.712 -11.093 18.899 1.00 20.13 C +ATOM 725 CD LYS B 48 12.024 -12.281 19.801 1.00 24.25 C +ATOM 726 CE LYS B 48 13.317 -12.025 20.563 1.00 27.33 C +ATOM 727 NZ LYS B 48 14.511 -12.343 19.708 1.00 30.69 N +ATOM 728 N GLN B 49 9.564 -7.284 19.806 1.00 18.99 N +ATOM 729 CA GLN B 49 8.897 -6.375 20.719 1.00 20.14 C +ATOM 730 C GLN B 49 8.431 -7.235 21.895 1.00 20.60 C +ATOM 731 O GLN B 49 7.759 -8.245 21.713 1.00 21.08 O +ATOM 732 CB GLN B 49 7.737 -5.635 20.039 1.00 20.15 C +ATOM 733 CG GLN B 49 7.228 -4.434 20.869 1.00 22.50 C +ATOM 734 CD GLN B 49 6.088 -3.708 20.192 1.00 22.28 C +ATOM 735 OE1 GLN B 49 5.001 -4.284 19.992 1.00 30.17 O +ATOM 736 NE2 GLN B 49 6.304 -2.449 19.845 1.00 19.72 N +ATOM 737 N LEU B 50 8.815 -6.849 23.101 1.00 19.44 N +ATOM 738 CA LEU B 50 8.647 -7.704 24.277 1.00 19.67 C +ATOM 739 C LEU B 50 7.212 -7.659 24.809 1.00 20.08 C +ATOM 740 O LEU B 50 6.690 -6.594 25.055 1.00 19.17 O +ATOM 741 CB LEU B 50 9.649 -7.300 25.367 1.00 17.99 C +ATOM 742 CG LEU B 50 11.093 -7.247 24.870 1.00 18.50 C +ATOM 743 CD1 LEU B 50 12.069 -6.950 26.045 1.00 17.08 C +ATOM 744 CD2 LEU B 50 11.521 -8.499 24.100 1.00 19.32 C +ATOM 745 N GLU B 51 6.612 -8.835 25.008 1.00 20.34 N +ATOM 746 CA GLU B 51 5.221 -8.965 25.481 1.00 21.72 C +ATOM 747 C GLU B 51 5.084 -9.063 27.004 1.00 22.57 C +ATOM 748 O GLU B 51 5.860 -9.760 27.658 1.00 22.17 O +ATOM 749 CB GLU B 51 4.576 -10.210 24.853 1.00 21.60 C +ATOM 750 CG GLU B 51 4.343 -10.091 23.396 1.00 24.66 C +ATOM 751 CD GLU B 51 3.899 -11.422 22.782 1.00 30.94 C +ATOM 752 OE1 GLU B 51 3.330 -12.273 23.522 1.00 30.67 O +ATOM 753 OE2 GLU B 51 4.147 -11.603 21.574 1.00 33.57 O +ATOM 754 N ASP B 52 4.046 -8.427 27.551 1.00 23.58 N +ATOM 755 CA ASP B 52 3.909 -8.196 29.013 1.00 24.76 C +ATOM 756 C ASP B 52 3.977 -9.415 29.917 1.00 24.35 C +ATOM 757 O ASP B 52 4.549 -9.329 31.009 1.00 23.01 O +ATOM 758 CB ASP B 52 2.578 -7.550 29.334 1.00 26.18 C +ATOM 759 CG ASP B 52 2.565 -6.071 29.097 1.00 28.70 C +ATOM 760 OD1 ASP B 52 1.466 -5.540 29.270 1.00 33.62 O +ATOM 761 OD2 ASP B 52 3.599 -5.438 28.745 1.00 32.48 O +ATOM 762 N GLY B 53 3.332 -10.516 29.508 1.00 23.26 N +ATOM 763 CA GLY B 53 3.204 -11.677 30.401 1.00 23.37 C +ATOM 764 C GLY B 53 4.368 -12.642 30.378 1.00 23.32 C +ATOM 765 O GLY B 53 4.415 -13.588 31.188 1.00 24.92 O +ATOM 766 N ARG B 54 5.309 -12.414 29.459 1.00 21.54 N +ATOM 767 CA ARG B 54 6.501 -13.259 29.294 1.00 19.86 C +ATOM 768 C ARG B 54 7.608 -12.678 30.153 1.00 19.28 C +ATOM 769 O ARG B 54 7.490 -11.541 30.628 1.00 19.24 O +ATOM 770 CB ARG B 54 6.943 -13.275 27.831 1.00 20.00 C +ATOM 771 CG ARG B 54 5.771 -13.569 26.903 1.00 23.44 C +ATOM 772 CD ARG B 54 6.116 -14.363 25.709 1.00 24.41 C +ATOM 773 NE ARG B 54 4.941 -14.451 24.839 1.00 28.73 N +ATOM 774 CZ ARG B 54 4.102 -15.480 24.788 1.00 29.09 C +ATOM 775 NH1 ARG B 54 3.070 -15.436 23.949 1.00 29.99 N +ATOM 776 NH2 ARG B 54 4.283 -16.551 25.561 1.00 29.67 N +ATOM 777 N THR B 55 8.657 -13.450 30.369 1.00 17.51 N +ATOM 778 CA THR B 55 9.722 -13.024 31.270 1.00 16.43 C +ATOM 779 C THR B 55 10.960 -12.647 30.477 1.00 15.25 C +ATOM 780 O THR B 55 11.051 -12.931 29.282 1.00 15.23 O +ATOM 781 CB THR B 55 10.101 -14.118 32.226 1.00 15.82 C +ATOM 782 OG1 THR B 55 10.629 -15.210 31.461 1.00 17.34 O +ATOM 783 CG2 THR B 55 8.832 -14.591 33.020 1.00 18.65 C +ATOM 784 N LEU B 56 11.920 -12.012 31.146 1.00 14.38 N +ATOM 785 CA LEU B 56 13.206 -11.703 30.486 1.00 13.29 C +ATOM 786 C LEU B 56 13.842 -12.960 29.914 1.00 13.81 C +ATOM 787 O LEU B 56 14.292 -12.961 28.762 1.00 13.68 O +ATOM 788 CB LEU B 56 14.146 -11.035 31.477 1.00 12.80 C +ATOM 789 CG LEU B 56 13.695 -9.650 31.940 1.00 14.86 C +ATOM 790 CD1 LEU B 56 14.649 -9.263 33.090 1.00 13.74 C +ATOM 791 CD2 LEU B 56 13.817 -8.641 30.797 1.00 14.17 C +ATOM 792 N SER B 57 13.838 -14.043 30.709 1.00 13.54 N +ATOM 793 CA SER B 57 14.412 -15.299 30.300 1.00 15.80 C +ATOM 794 C SER B 57 13.737 -15.922 29.076 1.00 15.57 C +ATOM 795 O SER B 57 14.411 -16.543 28.275 1.00 16.68 O +ATOM 796 CB SER B 57 14.465 -16.280 31.481 1.00 16.71 C +ATOM 797 OG SER B 57 15.429 -15.800 32.423 1.00 21.58 O +ATOM 798 N ASP B 58 12.435 -15.713 28.912 1.00 14.80 N +ATOM 799 CA ASP B 58 11.730 -16.232 27.721 1.00 15.95 C +ATOM 800 C ASP B 58 12.318 -15.650 26.427 1.00 16.24 C +ATOM 801 O ASP B 58 12.256 -16.276 25.365 1.00 15.94 O +ATOM 802 CB ASP B 58 10.253 -15.909 27.796 1.00 14.27 C +ATOM 803 CG ASP B 58 9.511 -16.729 28.865 1.00 16.32 C +ATOM 804 OD1 ASP B 58 8.463 -16.253 29.282 1.00 17.61 O +ATOM 805 OD2 ASP B 58 9.965 -17.807 29.300 1.00 16.01 O +ATOM 806 N TYR B 59 12.901 -14.454 26.541 1.00 16.79 N +ATOM 807 CA TYR B 59 13.594 -13.794 25.419 1.00 17.79 C +ATOM 808 C TYR B 59 15.113 -13.944 25.443 1.00 18.93 C +ATOM 809 O TYR B 59 15.811 -13.218 24.715 1.00 20.93 O +ATOM 810 CB TYR B 59 13.237 -12.316 25.417 1.00 17.79 C +ATOM 811 CG TYR B 59 11.780 -12.078 25.121 1.00 16.31 C +ATOM 812 CD1 TYR B 59 10.899 -11.678 26.108 1.00 17.56 C +ATOM 813 CD2 TYR B 59 11.294 -12.240 23.835 1.00 16.66 C +ATOM 814 CE1 TYR B 59 9.551 -11.461 25.821 1.00 16.84 C +ATOM 815 CE2 TYR B 59 9.925 -12.056 23.534 1.00 16.51 C +ATOM 816 CZ TYR B 59 9.075 -11.659 24.540 1.00 17.97 C +ATOM 817 OH TYR B 59 7.755 -11.434 24.231 1.00 18.36 O +ATOM 818 N ASN B 60 15.628 -14.868 26.250 1.00 18.82 N +ATOM 819 CA ASN B 60 17.072 -15.090 26.398 1.00 19.89 C +ATOM 820 C ASN B 60 17.818 -13.767 26.714 1.00 19.88 C +ATOM 821 O ASN B 60 18.980 -13.540 26.302 1.00 21.50 O +ATOM 822 CB ASN B 60 17.637 -15.829 25.175 1.00 20.49 C +ATOM 823 CG ASN B 60 18.622 -16.932 25.548 1.00 25.38 C +ATOM 824 OD1 ASN B 60 19.299 -17.489 24.680 1.00 30.47 O +ATOM 825 ND2 ASN B 60 18.740 -17.229 26.845 1.00 27.83 N +ATOM 826 N ILE B 61 17.130 -12.880 27.428 1.00 18.78 N +ATOM 827 CA ILE B 61 17.738 -11.650 27.962 1.00 17.96 C +ATOM 828 C ILE B 61 18.584 -12.006 29.198 1.00 18.30 C +ATOM 829 O ILE B 61 18.084 -12.504 30.202 1.00 17.90 O +ATOM 830 CB ILE B 61 16.674 -10.605 28.274 1.00 17.14 C +ATOM 831 CG1 ILE B 61 15.984 -10.131 26.990 1.00 18.25 C +ATOM 832 CG2 ILE B 61 17.239 -9.383 29.018 1.00 16.21 C +ATOM 833 CD1 ILE B 61 14.724 -9.337 27.289 1.00 16.05 C +ATOM 834 N GLN B 62 19.889 -11.782 29.095 1.00 19.14 N +ATOM 835 CA GLN B 62 20.822 -12.162 30.141 1.00 19.96 C +ATOM 836 C GLN B 62 21.397 -10.917 30.822 1.00 17.75 C +ATOM 837 O GLN B 62 21.132 -9.801 30.382 1.00 17.73 O +ATOM 838 CB GLN B 62 21.921 -13.074 29.546 1.00 19.98 C +ATOM 839 CG GLN B 62 21.415 -14.518 29.228 1.00 24.03 C +ATOM 840 CD GLN B 62 22.538 -15.566 29.017 1.00 25.39 C +ATOM 841 OE1 GLN B 62 22.495 -16.337 28.058 1.00 34.54 O +ATOM 842 NE2 GLN B 62 23.506 -15.627 29.939 1.00 32.07 N +ATOM 843 N LYS B 63 22.202 -11.103 31.873 1.00 15.63 N +ATOM 844 CA LYS B 63 22.872 -9.981 32.531 1.00 15.57 C +ATOM 845 C LYS B 63 23.594 -9.072 31.533 1.00 13.49 C +ATOM 846 O LYS B 63 24.193 -9.525 30.526 1.00 13.46 O +ATOM 847 CB LYS B 63 23.856 -10.449 33.602 1.00 16.14 C +ATOM 848 CG LYS B 63 25.126 -11.111 33.028 1.00 16.50 C +ATOM 849 CD LYS B 63 26.123 -11.408 34.201 1.00 20.85 C +ATOM 850 CE LYS B 63 27.437 -11.965 33.676 1.00 26.59 C +ATOM 851 NZ LYS B 63 28.268 -10.887 33.080 1.00 32.10 N +ATOM 852 N GLU B 64 23.483 -7.785 31.793 1.00 13.35 N +ATOM 853 CA GLU B 64 24.086 -6.751 30.926 1.00 15.82 C +ATOM 854 C GLU B 64 23.525 -6.589 29.497 1.00 14.60 C +ATOM 855 O GLU B 64 24.065 -5.838 28.682 1.00 14.49 O +ATOM 856 CB GLU B 64 25.632 -6.827 30.970 1.00 15.96 C +ATOM 857 CG GLU B 64 26.133 -6.340 32.312 1.00 19.60 C +ATOM 858 CD GLU B 64 26.598 -7.418 33.281 1.00 28.16 C +ATOM 859 OE1 GLU B 64 27.508 -8.195 32.867 1.00 28.71 O +ATOM 860 OE2 GLU B 64 26.137 -7.406 34.481 1.00 27.69 O +ATOM 861 N SER B 65 22.390 -7.223 29.214 1.00 14.40 N +ATOM 862 CA SER B 65 21.688 -6.990 27.960 1.00 14.09 C +ATOM 863 C SER B 65 21.168 -5.562 27.917 1.00 13.97 C +ATOM 864 O SER B 65 20.849 -4.984 28.955 1.00 14.11 O +ATOM 865 CB SER B 65 20.480 -7.923 27.843 1.00 13.03 C +ATOM 866 OG SER B 65 20.911 -9.254 27.634 1.00 15.27 O +ATOM 867 N THR B 66 21.066 -5.002 26.715 1.00 14.26 N +ATOM 868 CA THR B 66 20.548 -3.634 26.540 1.00 14.61 C +ATOM 869 C THR B 66 19.236 -3.721 25.763 1.00 13.88 C +ATOM 870 O THR B 66 19.211 -4.200 24.632 1.00 15.09 O +ATOM 871 CB THR B 66 21.550 -2.676 25.819 1.00 15.34 C +ATOM 872 OG1 THR B 66 22.745 -2.555 26.597 1.00 15.29 O +ATOM 873 CG2 THR B 66 20.947 -1.238 25.671 1.00 14.64 C +ATOM 874 N LEU B 67 18.163 -3.269 26.383 1.00 14.02 N +ATOM 875 CA LEU B 67 16.864 -3.139 25.718 1.00 14.21 C +ATOM 876 C LEU B 67 16.722 -1.717 25.176 1.00 14.16 C +ATOM 877 O LEU B 67 17.380 -0.791 25.698 1.00 14.09 O +ATOM 878 CB LEU B 67 15.728 -3.374 26.712 1.00 13.85 C +ATOM 879 CG LEU B 67 15.727 -4.527 27.743 1.00 17.53 C +ATOM 880 CD1 LEU B 67 14.289 -4.759 28.356 1.00 13.56 C +ATOM 881 CD2 LEU B 67 16.334 -5.800 27.270 1.00 15.62 C +ATOM 882 N HIS B 68 15.883 -1.548 24.142 1.00 12.94 N +ATOM 883 CA HIS B 68 15.591 -0.219 23.631 1.00 13.32 C +ATOM 884 C HIS B 68 14.121 0.156 23.896 1.00 13.58 C +ATOM 885 O HIS B 68 13.189 -0.586 23.550 1.00 13.76 O +ATOM 886 CB HIS B 68 15.952 -0.066 22.151 1.00 13.62 C +ATOM 887 CG HIS B 68 17.430 -0.145 21.896 1.00 15.18 C +ATOM 888 ND1 HIS B 68 18.210 0.955 21.584 1.00 19.72 N +ATOM 889 CD2 HIS B 68 18.273 -1.189 21.974 1.00 15.21 C +ATOM 890 CE1 HIS B 68 19.465 0.573 21.436 1.00 14.46 C +ATOM 891 NE2 HIS B 68 19.535 -0.720 21.686 1.00 19.23 N +ATOM 892 N LEU B 69 13.945 1.313 24.531 1.00 13.37 N +ATOM 893 CA LEU B 69 12.615 1.811 24.876 1.00 12.49 C +ATOM 894 C LEU B 69 12.121 2.840 23.873 1.00 14.09 C +ATOM 895 O LEU B 69 12.850 3.741 23.481 1.00 13.91 O +ATOM 896 CB LEU B 69 12.664 2.463 26.250 1.00 13.05 C +ATOM 897 CG LEU B 69 11.387 3.199 26.721 1.00 13.35 C +ATOM 898 CD1 LEU B 69 10.205 2.249 26.900 1.00 13.45 C +ATOM 899 CD2 LEU B 69 11.687 3.974 28.021 1.00 12.71 C +ATOM 900 N VAL B 70 10.865 2.702 23.461 1.00 15.24 N +ATOM 901 CA VAL B 70 10.202 3.725 22.644 1.00 16.94 C +ATOM 902 C VAL B 70 8.907 4.084 23.338 1.00 18.01 C +ATOM 903 O VAL B 70 8.175 3.205 23.805 1.00 17.45 O +ATOM 904 CB VAL B 70 9.826 3.219 21.235 1.00 17.09 C +ATOM 905 CG1 VAL B 70 9.240 4.348 20.378 1.00 18.23 C +ATOM 906 CG2 VAL B 70 11.035 2.657 20.512 1.00 17.63 C +ATOM 907 N LEU B 71 8.604 5.371 23.374 1.00 19.59 N +ATOM 908 CA LEU B 71 7.394 5.810 24.027 1.00 22.46 C +ATOM 909 C LEU B 71 6.250 5.806 23.006 1.00 24.37 C +ATOM 910 O LEU B 71 6.475 5.911 21.776 1.00 23.74 O +ATOM 911 CB LEU B 71 7.620 7.181 24.664 1.00 23.30 C +ATOM 912 CG LEU B 71 8.157 7.264 26.105 1.00 24.51 C +ATOM 913 CD1 LEU B 71 8.656 5.938 26.700 1.00 23.98 C +ATOM 914 CD2 LEU B 71 9.199 8.358 26.203 1.00 28.65 C +ATOM 915 N ARG B 72 5.034 5.575 23.479 1.00 25.38 N +ATOM 916 CA ARG B 72 3.918 5.633 22.555 1.00 28.72 C +ATOM 917 C ARG B 72 3.404 7.079 22.524 1.00 28.98 C +ATOM 918 O ARG B 72 2.548 7.492 23.343 1.00 30.87 O +ATOM 919 CB ARG B 72 2.818 4.673 22.954 1.00 29.48 C +ATOM 920 CG ARG B 72 2.038 4.176 21.766 1.00 35.17 C +ATOM 921 CD ARG B 72 0.501 4.250 21.994 1.00 41.46 C +ATOM 922 NE ARG B 72 -0.221 3.505 20.963 1.00 44.48 N +ATOM 923 CZ ARG B 72 -1.501 3.137 21.035 1.00 46.24 C +ATOM 924 NH1 ARG B 72 -2.031 2.454 20.031 1.00 45.28 N +ATOM 925 NH2 ARG B 72 -2.249 3.447 22.095 1.00 45.90 N +TER 926 ARG B 72 +HETATM 927 O HOH A 2 18.014 4.698 18.339 1.00 13.26 O +HETATM 928 O HOH A 3 15.488 -6.300 0.065 1.00 18.59 O +HETATM 929 O HOH A 4 21.121 -2.028 18.577 1.00 17.18 O +HETATM 930 O HOH A 5 20.702 -4.770 17.806 1.00 15.75 O +HETATM 931 O HOH A 7 14.259 9.987 14.238 1.00 20.27 O +HETATM 932 O HOH A 9 13.084 8.653 16.620 1.00 18.50 O +HETATM 933 O HOH A 14 28.861 -3.130 7.974 1.00 19.50 O +HETATM 934 O HOH A 18 18.435 -7.056 16.378 1.00 19.10 O +HETATM 935 O HOH A 21 3.479 -3.722 14.908 1.00 30.37 O +HETATM 936 O HOH A 23 7.496 -7.545 10.517 1.00 24.86 O +HETATM 937 O HOH A 24 22.636 -5.836 15.375 1.00 30.66 O +HETATM 938 O HOH A 27 8.986 8.012 0.718 1.00 27.37 O +HETATM 939 O HOH A 29 14.449 -5.989 10.483 1.00 25.76 O +HETATM 940 O HOH A 36 18.029 -3.722 22.189 1.00 26.23 O +HETATM 941 O HOH A 43 18.362 10.018 15.885 1.00 35.08 O +HETATM 942 O HOH A 45 5.692 3.426 17.744 1.00 34.61 O +HETATM 943 O HOH A 48 4.797 -0.809 17.876 1.00 37.98 O +HETATM 944 O HOH A 49 23.830 -2.053 8.539 1.00 41.53 O +HETATM 945 O HOH A 55 14.880 8.867 3.884 1.00 30.65 O +HETATM 946 O HOH A 56 24.038 -7.064 16.769 1.00 27.14 O +HETATM 947 O HOH A 64 6.559 9.671 0.693 1.00 36.04 O +HETATM 948 O HOH A 66 16.084 10.283 5.447 1.00 37.99 O +HETATM 949 O HOH A 67 19.933 -0.745 1.171 1.00 30.50 O +HETATM 950 O HOH A 70 7.380 11.024 17.748 1.00 31.59 O +HETATM 951 O HOH A 72 1.131 6.265 0.419 1.00 39.26 O +HETATM 952 O HOH A 73 14.516 -7.354 13.101 1.00 28.52 O +HETATM 953 O HOH A 75 16.715 -6.321 9.603 1.00 22.31 O +HETATM 954 O HOH A 76 17.914 -8.216 11.225 1.00 30.17 O +HETATM 955 O HOH A 78 -0.197 5.893 8.505 1.00 52.08 O +HETATM 956 O HOH A 80 16.841 -8.222 14.190 1.00 33.00 O +HETATM 957 O HOH A 86 13.587 -8.935 10.575 1.00 33.51 O +HETATM 958 O HOH A 88 19.226 -10.051 17.133 1.00 38.34 O +HETATM 959 O HOH A 90 12.191 9.647 3.742 1.00 32.40 O +HETATM 960 O HOH A 93 9.886 9.885 9.388 1.00 29.83 O +HETATM 961 O HOH A 97 2.954 8.709 11.667 1.00 41.41 O +HETATM 962 O HOH A 99 3.013 5.753 -2.650 1.00 55.27 O +HETATM 963 O HOH A 102 3.573 8.982 5.257 1.00 47.27 O +HETATM 964 O HOH A 107 4.922 10.229 11.986 1.00 36.12 O +HETATM 965 O HOH A 108 21.903 -8.026 14.127 1.00 38.18 O +HETATM 966 O HOH A 110 0.000 3.072 0.001 0.50 41.89 O +HETATM 967 O HOH A 113 17.120 -8.211 7.388 1.00 40.09 O +HETATM 968 O HOH A 115 -1.291 4.416 1.752 1.00 49.83 O +HETATM 969 O HOH A 116 24.473 -8.375 14.381 1.00 48.95 O +HETATM 970 O HOH A 118 26.090 -10.069 14.806 1.00 36.80 O +HETATM 971 O HOH A 121 23.217 -11.912 15.145 1.00 35.01 O +HETATM 972 O HOH A 122 25.474 -13.292 14.633 1.00 34.35 O +HETATM 973 O HOH A 123 4.333 2.894 6.864 1.00 36.00 O +HETATM 974 O HOH A 127 18.864 8.662 9.120 1.00 41.76 O +HETATM 975 O HOH A 129 -1.601 7.254 6.479 1.00 31.16 O +HETATM 976 O HOH A 132 9.128 -9.055 9.126 1.00 37.48 O +HETATM 977 O HOH A 144 17.604 -7.619 4.955 1.00 33.58 O +HETATM 978 O HOH A 148 7.401 9.828 9.409 1.00 35.20 O +HETATM 979 O HOH B 77 15.348 -1.296 39.150 1.00 7.50 O +HETATM 980 O HOH B 78 22.485 -6.409 24.476 1.00 15.10 O +HETATM 981 O HOH B 79 15.538 3.516 22.561 1.00 13.82 O +HETATM 982 O HOH B 80 12.645 6.309 24.093 1.00 17.87 O +HETATM 983 O HOH B 81 13.119 0.649 39.381 1.00 19.59 O +HETATM 984 O HOH B 82 8.255 -9.516 18.334 1.00 24.39 O +HETATM 985 O HOH B 83 19.436 3.965 36.204 1.00 20.36 O +HETATM 986 O HOH B 84 24.436 -8.297 36.550 1.00 17.87 O +HETATM 987 O HOH B 85 22.301 3.693 33.962 1.00 17.83 O +HETATM 988 O HOH B 86 10.570 7.712 22.640 1.00 19.03 O +HETATM 989 O HOH B 87 6.942 -3.891 24.839 1.00 20.75 O +HETATM 990 O HOH B 88 26.524 -4.806 35.695 1.00 20.63 O +HETATM 991 O HOH B 89 18.674 14.406 25.029 1.00 31.95 O +HETATM 992 O HOH B 90 22.509 -13.676 32.943 1.00 23.11 O +HETATM 993 O HOH B 91 13.847 -17.221 23.582 1.00 21.55 O +HETATM 994 O HOH B 92 20.217 -15.108 33.080 1.00 21.00 O +HETATM 995 O HOH B 93 23.372 6.768 27.681 1.00 22.97 O +HETATM 996 O HOH B 94 14.337 9.313 27.942 1.00 24.43 O +HETATM 997 O HOH B 95 22.600 -7.131 40.425 1.00 26.95 O +HETATM 998 O HOH B 96 18.081 -14.783 31.633 1.00 26.89 O +HETATM 999 O HOH B 97 17.824 4.146 21.093 1.00 27.63 O +HETATM 1000 O HOH B 98 10.871 -12.418 39.321 1.00 26.74 O +HETATM 1001 O HOH B 99 15.521 -18.698 27.008 1.00 27.19 O +HETATM 1002 O HOH B 100 13.477 -8.271 40.651 1.00 29.65 O +HETATM 1003 O HOH B 101 22.569 -9.582 25.410 1.00 34.00 O +HETATM 1004 O HOH B 102 20.083 -11.864 39.745 1.00 32.26 O +HETATM 1005 O HOH B 103 11.299 -0.384 41.293 1.00 28.64 O +HETATM 1006 O HOH B 104 -0.072 -1.809 32.498 1.00 29.16 O +HETATM 1007 O HOH B 105 3.045 -0.815 27.148 1.00 26.58 O +HETATM 1008 O HOH B 106 15.857 -7.776 41.329 1.00 30.19 O +HETATM 1009 O HOH B 107 8.025 -15.707 36.395 1.00 29.00 O +HETATM 1010 O HOH B 108 1.940 -7.420 26.085 1.00 34.07 O +HETATM 1011 O HOH B 109 5.572 1.173 38.979 1.00 28.93 O +HETATM 1012 O HOH B 110 24.525 -4.491 26.510 1.00 27.91 O +HETATM 1013 O HOH B 111 24.720 -7.077 38.749 1.00 35.73 O +HETATM 1014 O HOH B 112 23.287 -13.350 35.988 1.00 27.10 O +HETATM 1015 O HOH B 113 19.280 -7.551 41.030 1.00 32.21 O +HETATM 1016 O HOH B 114 26.039 -1.043 36.421 1.00 25.43 O +HETATM 1017 O HOH B 115 -0.115 8.449 23.163 1.00 40.48 O +HETATM 1018 O HOH B 116 4.080 7.507 36.057 1.00 33.58 O +HETATM 1019 O HOH B 117 25.499 -11.696 29.562 1.00 29.45 O +HETATM 1020 O HOH B 118 3.669 -6.717 21.634 1.00 35.55 O +HETATM 1021 O HOH B 119 24.392 -11.120 37.362 1.00 25.58 O +HETATM 1022 O HOH B 120 16.262 -13.020 22.012 1.00 28.01 O +HETATM 1023 O HOH B 121 24.065 -0.249 27.243 1.00 40.43 O +HETATM 1024 O HOH B 122 12.581 8.417 25.604 1.00 31.64 O +HETATM 1025 O HOH B 123 3.722 -9.695 35.946 1.00 28.26 O +HETATM 1026 O HOH B 124 13.705 2.547 41.297 1.00 34.54 O +HETATM 1027 O HOH B 125 17.914 -0.021 40.277 1.00 37.95 O +HETATM 1028 O HOH B 126 0.585 6.734 20.212 1.00 28.36 O +HETATM 1029 O HOH B 127 14.499 -15.311 21.639 1.00 34.10 O +HETATM 1030 O HOH B 128 23.516 2.511 26.478 1.00 30.61 O +HETATM 1031 O HOH B 129 4.060 -5.224 37.643 1.00 33.23 O +HETATM 1032 O HOH B 130 -4.315 3.982 24.425 1.00 40.15 O +HETATM 1033 O HOH B 131 0.469 2.151 24.107 1.00 32.68 O +HETATM 1034 O HOH B 132 2.410 -7.284 36.911 1.00 31.26 O +HETATM 1035 O HOH B 133 2.807 7.773 19.884 1.00 37.79 O +HETATM 1036 O HOH B 134 9.585 -10.336 15.998 1.00 34.01 O +HETATM 1037 O HOH B 135 3.615 -19.683 25.826 1.00 38.16 O +HETATM 1038 O HOH B 136 18.375 12.368 28.142 1.00 37.77 O +HETATM 1039 O HOH B 137 20.656 -12.961 24.320 1.00 33.45 O +HETATM 1040 O HOH B 138 14.253 -2.849 41.469 1.00 29.02 O +HETATM 1041 O HOH B 139 19.271 6.269 21.821 1.00 38.85 O +HETATM 1042 O HOH B 140 11.372 -3.221 41.435 1.00 35.76 O +HETATM 1043 O HOH B 141 18.057 -15.223 40.145 1.00 43.64 O +HETATM 1044 O HOH B 142 5.766 -8.518 19.540 1.00 32.90 O +HETATM 1045 O HOH B 143 24.655 -13.319 27.237 1.00 37.34 O +HETATM 1046 O HOH B 144 19.170 -15.213 42.203 1.00 70.19 O +HETATM 1047 O HOH B 145 8.412 7.693 39.469 1.00 41.70 O +HETATM 1048 O HOH B 146 8.630 -12.217 19.929 1.00 41.86 O +HETATM 1049 O HOH B 147 3.660 -2.633 35.032 1.00 33.92 O +HETATM 1050 O HOH B 148 8.158 -2.419 40.716 1.00 39.53 O +HETATM 1051 O HOH B 149 27.534 -1.275 38.956 1.00 35.02 O +HETATM 1052 O HOH B 150 0.000 0.000 34.953 0.50 17.69 O +HETATM 1053 O HOH B 151 7.073 -10.732 21.009 1.00 61.51 O +HETATM 1054 O HOH B 152 1.482 -19.049 26.022 1.00 54.93 O +HETATM 1055 O HOH B 153 8.201 -5.128 38.987 1.00 41.62 O +HETATM 1056 O HOH B 154 29.060 -10.445 30.687 1.00 41.62 O +HETATM 1057 O HOH B 155 19.056 9.882 20.362 1.00 46.29 O +HETATM 1058 O HOH B 156 1.730 1.390 19.923 1.00 32.83 O +HETATM 1059 O HOH B 157 28.434 -8.079 30.909 1.00 16.79 O +HETATM 1060 O HOH B 158 11.931 -12.428 15.742 1.00 41.52 O +MASTER 311 0 0 6 5 0 0 6 1058 2 0 10 +END diff --git a/tests/test_data/dataset.json b/tests/test_data/dataset.json new file mode 100644 index 0000000..7771c32 --- /dev/null +++ b/tests/test_data/dataset.json @@ -0,0 +1,1460 @@ +{ + "1A2K": { + "Interacting_chains": "C:AB", + "Functional_class": "OG", + "DG": -9.3, + "ba_val": -9.0, + "Experimental_method": "ITC", + "iRMSD": 1.11, + "BSA": 1603, + "CC": 5, + "CP": 4, + "AC": 20, + "PP": 2, + "AP": 11, + "AA": 25, + "nis_p": 31.65, + "nis_a": 41.77, + "nis_c": 26.58 + }, + "1ACB": { + "Interacting_chains": "E:I", + "Functional_class": "EI", + "DG": -13.1, + "ba_val": -11.9, + "Experimental_method": "spectroscopy", + "iRMSD": 1.08, + "BSA": 1544, + "CC": 3, + "CP": 2, + "AC": 19, + "PP": 4, + "AP": 19, + "AA": 25, + "nis_p": 42.72, + "nis_a": 38.5, + "nis_c": 18.78 + }, + "1AK4": { + "Interacting_chains": "A:D", + "Functional_class": "OX", + "DG": -6.4, + "ba_val": -7.3, + "Experimental_method": "ITC", + "iRMSD": 1.33, + "BSA": 1029, + "CC": 0, + "CP": 4, + "AC": 14, + "PP": 1, + "AP": 10, + "AA": 20, + "nis_p": 27.95, + "nis_a": 45.41, + "nis_c": 26.64 + }, + "1AKJ": { + "Interacting_chains": "AB:DE", + "Functional_class": "OX", + "DG": -5.3, + "ba_val": -7.3, + 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"Experimental_method": "SPR", + "iRMSD": 0.6, + "BSA": 1392, + "CC": 5, + "CP": 8, + "AC": 15, + "PP": 13, + "AP": 18, + "AA": 8, + "nis_p": 45.63, + "nis_a": 33.01, + "nis_c": 21.36 + }, + "1MQ8": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -7.5, + "ba_val": -8.2, + "Experimental_method": "SPR", + "iRMSD": 1.76, + "BSA": 1241, + "CC": 3, + "CP": 11, + "AC": 10, + "PP": 6, + "AP": 15, + "AA": 11, + "nis_p": 31.79, + "nis_a": 37.14, + "nis_c": 31.07 + }, + "1P2C": { + "Interacting_chains": "AB:C", + "Functional_class": "A", + "DG": -13.6, + "ba_val": -11.4, + "Experimental_method": "SPR", + "iRMSD": 0.46, + "BSA": 1456, + "CC": 5, + "CP": 8, + "AC": 17, + "PP": 13, + "AP": 22, + "AA": 10, + "nis_p": 45.06, + "nis_a": 32.66, + "nis_c": 22.28 + }, + "1PPE": { + "Interacting_chains": "E:I", + "Functional_class": "EI", + "DG": -15.6, + "ba_val": -14.7, + "Experimental_method": "spectroscopy", + "iRMSD": 0.34, + "BSA": 1688, + "CC": 5, + "CP": 10, + "AC": 28, + "PP": 0, + "AP": 20, + "AA": 24, + "nis_p": 47.09, + "nis_a": 34.88, + "nis_c": 18.02 + }, + "1PVH": { + "Interacting_chains": "A:B", + "Functional_class": "OR", + "DG": -9.5, + "ba_val": -10.9, + "Experimental_method": "ITC", + "iRMSD": 0.34, + "BSA": 1403, + "CC": 5, + "CP": 8, + "AC": 8, + "PP": 4, + "AP": 21, + "AA": 11, + "nis_p": 38.13, + "nis_a": 35.12, + "nis_c": 26.76 + }, + "1QA9": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -7.2, + "ba_val": -9.6, + "Experimental_method": "SPR", + "iRMSD": 0.73, + "BSA": 1353, + "CC": 21, + "CP": 10, + "AC": 14, + "PP": 0, + "AP": 2, + "AA": 3, + "nis_p": 35.22, + "nis_a": 25.79, + "nis_c": 38.99 + }, + "1R0R": { + "Interacting_chains": "E:I", + "Functional_class": "EI", + "DG": -14.2, + "ba_val": -11.3, + "Experimental_method": "spectroscopy", + "iRMSD": 0.45, + "BSA": 1409, + "CC": 1, + "CP": 13, + "AC": 8, + "PP": 6, + "AP": 21, + "AA": 31, + "nis_p": 46.67, + "nis_a": 37.14, + "nis_c": 16.19 + }, + "1S1Q": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -4.3, + "ba_val": -9.0, + "Experimental_method": "SPR", + "iRMSD": 0.98, + "BSA": 1288, + "CC": 1, + "CP": 4, + "AC": 11, + "PP": 6, + "AP": 16, + "AA": 16, + "nis_p": 35.67, + "nis_a": 35.67, + "nis_c": 28.65 + }, + "1US7": { + "Interacting_chains": "A:B", + "Functional_class": "ER", + "DG": -8.1, + "ba_val": -6.8, + "Experimental_method": "ITC", + "iRMSD": 1.06, + "BSA": 1106, + "CC": 6, + "CP": 6, + "AC": 10, + "PP": 1, + "AP": 5, + "AA": 14, + "nis_p": 27.6, + "nis_a": 33.77, + "nis_c": 38.64 + }, + "1VFB": { + "Interacting_chains": "AB:C", + "Functional_class": "A", + "DG": -11.5, + "ba_val": -11.4, + "Experimental_method": "ITC", + "iRMSD": 1.02, + "BSA": 1383, + "CC": 2, + "CP": 8, + "AC": 20, + "PP": 3, + "AP": 13, + "AA": 14, + "nis_p": 45.67, + "nis_a": 31.89, + "nis_c": 22.44 + }, + "1WEJ": { + "Interacting_chains": "HL:F", + "Functional_class": "A", + "DG": -12.5, + "ba_val": -9.4, + "Experimental_method": "spectroscopy", + "iRMSD": 0.31, + "BSA": 1177, + "CC": 10, + "CP": 9, + "AC": 18, + "PP": 2, + "AP": 4, + "AA": 8, + "nis_p": 41.26, + "nis_a": 34.47, + "nis_c": 24.27 + }, + "1XQS": { + "Interacting_chains": "A:C", + "Functional_class": "OX", + "DG": -7.1, + "ba_val": -11.2, + "Experimental_method": "SPR", + "iRMSD": 1.77, + "BSA": 2350, + "CC": 24, + "CP": 18, + "AC": 24, + "PP": 7, + "AP": 15, + "AA": 3, + "nis_p": 29.74, + "nis_a": 35.29, + "nis_c": 34.97 + }, + "1XU1": { + "Interacting_chains": "ABD:T", + "Functional_class": "OR", + "DG": -11.2, + "ba_val": -9.1, + "Experimental_method": "SPR", + "iRMSD": 1.3, + "BSA": 1700, + "CC": 8, + "CP": 12, + "AC": 21, + "PP": 3, + "AP": 10, + "AA": 16, + "nis_p": 31.76, + "nis_a": 39.19, + "nis_c": 29.05 + }, + "1Z0K": { + "Interacting_chains": "A:B", + "Functional_class": "OG", + "DG": -7, + "ba_val": -11.7, + "Experimental_method": "SPR", + "iRMSD": 0.53, + "BSA": 1787, + "CC": 5, + "CP": 7, + "AC": 14, + "PP": 2, + "AP": 21, + "AA": 27, + "nis_p": 34.78, + "nis_a": 30.43, + "nis_c": 34.78 + }, + "1ZHI": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -9.1, + "ba_val": -8.7, + "Experimental_method": "ITC", + "iRMSD": 0.68, + "BSA": 1322, + "CC": 5, + "CP": 4, + "AC": 18, + "PP": 2, + "AP": 12, + "AA": 12, + "nis_p": 28.03, + "nis_a": 38.26, + "nis_c": 33.71 + }, + "2A9K": { + "Interacting_chains": "A:B", + "Functional_class": "ES", + "DG": -10.2, + "ba_val": -11.5, + "Experimental_method": "ITC", + "iRMSD": 0.85, + "BSA": 1751, + "CC": 4, + "CP": 15, + "AC": 23, + "PP": 6, + "AP": 23, + "AA": 14, + "nis_p": 30.08, + "nis_a": 31.95, + "nis_c": 37.97 + }, + "2ABZ": { + "Interacting_chains": "B:E", + "Functional_class": "EI", + "DG": -11.7, + "ba_val": -12.0, + "Experimental_method": "spectroscopy", + "iRMSD": 0.9, + "BSA": 1447, + "CC": 4, + "CP": 2, + "AC": 18, + "PP": 4, + "AP": 18, + "AA": 25, + "nis_p": 44.02, + "nis_a": 34.62, + "nis_c": 21.37 + }, + "2AJF": { + "Interacting_chains": "A:E", + "Functional_class": "OR", + "DG": -10.6, + "ba_val": -10.8, + "Experimental_method": "SPR", + "iRMSD": 0.65, + "BSA": 1704, + "CC": 1, + "CP": 8, + "AC": 18, + "PP": 5, + "AP": 19, + "AA": 10, + "nis_p": 37.72, + "nis_a": 35.96, + "nis_c": 26.32 + }, + "2AQ3": { + "Interacting_chains": "A:B", + "Functional_class": "NC", + "DG": -6.7, + "ba_val": -7.4, + "Experimental_method": "ITC", + "iRMSD": 1.82, + "BSA": 1105, + "CC": 2, + "CP": 7, + "AC": 7, + "PP": 6, + "AP": 7, + "AA": 15, + "nis_p": 39.44, + "nis_a": 30.68, + "nis_c": 29.88 + }, + "2C0L": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -9.8, + "ba_val": -11.2, + "Experimental_method": "ITC", + "iRMSD": 2.62, + "BSA": 2013, + "CC": 9, + "CP": 9, + "AC": 13, + "PP": 3, + "AP": 25, + "AA": 28, + "nis_p": 27.78, + "nis_a": 40.28, + "nis_c": 31.94 + }, + "2FJU": { + "Interacting_chains": "B:A", + "Functional_class": "OG", + "DG": -7.2, + "ba_val": -5.9, + "Experimental_method": "SPR", + "iRMSD": 1.04, + "BSA": 1245, + "CC": 3, + "CP": 4, + "AC": 6, + "PP": 3, + "AP": 6, + "AA": 18, + "nis_p": 28.97, + "nis_a": 39.28, + "nis_c": 31.75 + }, + "2GOX": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -12.1, + "ba_val": -11.3, + "Experimental_method": "SPR", + "iRMSD": 0.6, + "BSA": 1631, + "CC": 13, + "CP": 6, + "AC": 17, + "PP": 3, + "AP": 19, + "AA": 6, + "nis_p": 30.47, + "nis_a": 35.62, + "nis_c": 33.91 + }, + "2HQS": { + "Interacting_chains": "A:H", + "Functional_class": "OX", + "DG": -10.2, + "ba_val": -12.1, + "Experimental_method": "ITC", + "iRMSD": 1.14, + "BSA": 2333, + "CC": 10, + "CP": 21, + "AC": 37, + "PP": 5, + "AP": 17, + "AA": 19, + "nis_p": 33.24, + "nis_a": 43.88, + "nis_c": 22.87 + }, + "2HRK": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -11, + "ba_val": -8.7, + "Experimental_method": "SPR", + "iRMSD": 2.03, + "BSA": 1595, + "CC": 8, + "CP": 11, + "AC": 14, + "PP": 1, + "AP": 9, + "AA": 13, + "nis_p": 32.47, + "nis_a": 40.26, + "nis_c": 27.27 + }, + "2I25": { + "Interacting_chains": "N:L", + "Functional_class": "A", + "DG": -12.3, + "ba_val": -12.0, + "Experimental_method": "SPR", + "iRMSD": 1.21, + "BSA": 1425, + "CC": 7, + "CP": 7, + "AC": 17, + "PP": 2, + "AP": 18, + "AA": 13, + "nis_p": 39.11, + "nis_a": 31.84, + "nis_c": 29.05 + }, + "2MTA": { + "Interacting_chains": "HL:A", + "Functional_class": "ES", + "DG": -7.4, + "ba_val": -7.8, + "Experimental_method": "spectroscopy", + "iRMSD": 0.41, + "BSA": 1461, + "CC": 3, + "CP": 3, + "AC": 21, + "PP": 2, + "AP": 11, + "AA": 24, + "nis_p": 24.53, + "nis_a": 45.75, + "nis_c": 29.72 + }, + "2NYZ": { + "Interacting_chains": "AB:D", + "Functional_class": "OR", + "DG": -12.7, + "ba_val": -12.7, + "Experimental_method": "SPR", + "iRMSD": 2.09, + "BSA": 2160, + "CC": 6, + "CP": 10, + "AC": 18, + "PP": 5, + "AP": 25, + "AA": 20, + "nis_p": 38.5, + "nis_a": 36.41, + "nis_c": 25.09 + }, + "2OOB": { + "Interacting_chains": "A:B", + "Functional_class": "ES", + "DG": -5.7, + "ba_val": -6.2, + "Experimental_method": "ITC", + "iRMSD": 0.85, + "BSA": 808, + "CC": 3, + "CP": 3, + "AC": 13, + "PP": 0, + "AP": 2, + "AA": 15, + "nis_p": 27.17, + "nis_a": 34.78, + "nis_c": 38.04 + }, + "2PCB": { + "Interacting_chains": "A:B", + "Functional_class": "NC", + "DG": -6.8, + "ba_val": -7.4, + "Experimental_method": "ITC", + "iRMSD": 0.45, + "BSA": 1029, + "CC": 11, + "CP": 4, + "AC": 7, + "PP": 3, + "AP": 7, + "AA": 1, + "nis_p": 30.87, + "nis_a": 35.37, + "nis_c": 33.76 + }, + "2PCC": { + "Interacting_chains": "A:B", + "Functional_class": "ES", + "DG": -7.9, + "ba_val": -8.1, + "Experimental_method": "ITC", + "iRMSD": 0.39, + "BSA": 1141, + "CC": 8, + "CP": 6, + "AC": 5, + "PP": 2, + "AP": 10, + "AA": 8, + "nis_p": 32.81, + "nis_a": 34.7, + "nis_c": 32.49 + }, + "2TGP": { + "Interacting_chains": "Z:I", + "Functional_class": "NC", + "DG": -7.5, + "ba_val": -12.3, + "Experimental_method": "spectroscopy", + "iRMSD": 0.57, + "BSA": 1432, + "CC": 4, + "CP": 9, + "AC": 28, + "PP": 1, + "AP": 14, + "AA": 20, + "nis_p": 43.0, + "nis_a": 38.65, + "nis_c": 18.36 + }, + "2VIR": { + "Interacting_chains": "AB:C", + "Functional_class": "A", + "DG": -12.3, + "ba_val": -10.9, + "Experimental_method": "SPR", + "iRMSD": 0.8, + "BSA": 1263, + "CC": 0, + "CP": 5, + "AC": 8, + "PP": 9, + "AP": 25, + "AA": 12, + "nis_p": 43.16, + "nis_a": 38.02, + "nis_c": 18.82 + }, + "2VIS": { + "Interacting_chains": "AB:C", + "Functional_class": "NC", + "DG": -7.4, + "ba_val": -11.0, + "Experimental_method": "SPR", + "iRMSD": 0.8, + "BSA": 1296, + "CC": 0, + "CP": 5, + "AC": 8, + "PP": 7, + "AP": 23, + "AA": 16, + "nis_p": 43.68, + "nis_a": 37.93, + "nis_c": 18.39 + }, + "2WPT": { + "Interacting_chains": "A:B", + "Functional_class": "NC", + "DG": -10.7, + "ba_val": -11.9, + "Experimental_method": "stopped-flow", + "iRMSD": 1.61, + "BSA": 1581, + "CC": 8, + "CP": 14, + "AC": 12, + "PP": 2, + "AP": 28, + "AA": 10, + "nis_p": 23.13, + "nis_a": 27.21, + "nis_c": 49.66 + }, + "3BZD": { + "Interacting_chains": "A:B", + "Functional_class": "OX", + "DG": -9.6, + "ba_val": -9.4, + "Experimental_method": "ITC", + "iRMSD": 1.08, + "BSA": 1312, + "CC": 4, + "CP": 7, + "AC": 6, + "PP": 7, + "AP": 15, + "AA": 12, + "nis_p": 41.04, + "nis_a": 29.48, + "nis_c": 29.48 + }, + "3CPH": { + "Interacting_chains": "G:A", + "Functional_class": "OG", + "DG": -8.8, + "ba_val": -9.3, + "Experimental_method": "ITC", + "iRMSD": 2.12, + "BSA": 1685, + "CC": 6, + "CP": 7, + "AC": 14, + "PP": 2, + "AP": 15, + "AA": 19, + "nis_p": 28.77, + "nis_a": 35.73, + "nis_c": 35.5 + }, + "3SGB": { + "Interacting_chains": "E:I", + "Functional_class": "EI", + "DG": -14.5, + "ba_val": -13.1, + "Experimental_method": "spectroscopy", + "iRMSD": 0.36, + "BSA": 1268, + "CC": 3, + "CP": 5, + "AC": 15, + "PP": 2, + "AP": 20, + "AA": 20, + "nis_p": 49.42, + "nis_a": 36.05, + "nis_c": 14.53 + }, + "4CPA": { + "Interacting_chains": "A:I", + "Functional_class": "EI", + "DG": -11.3, + "ba_val": -10.1, + "Experimental_method": "spectroscopy", + "iRMSD": 1.52, + "BSA": 1177, + "CC": 0, + "CP": 3, + "AC": 16, + "PP": 5, + "AP": 10, + "AA": 19, + "nis_p": 47.96, + "nis_a": 31.67, + "nis_c": 20.36 + } +} diff --git a/tests/test_parsers.py b/tests/test_parsers.py new file mode 100644 index 0000000..d0d2cfb --- /dev/null +++ b/tests/test_parsers.py @@ -0,0 +1,78 @@ +from pathlib import Path + +import pytest +from Bio.PDB.MMCIFParser import MMCIFParser +from Bio.PDB.PDBParser import PDBParser +from Bio.PDB.Structure import Structure + +from prodigy_prot.modules.parsers import get_parser, parse_structure, validate_structure + +from . import TEST_DATA + + +@pytest.fixture +def input_structure_cif(): + yield Path(TEST_DATA, "2oob.cif") + + +@pytest.fixture +def input_structure_pdb() -> Path: + return Path(TEST_DATA, "2oob.pdb") + + +def test_get_parser_pdb(input_structure_pdb): + + parser = get_parser(input_structure_pdb) + assert isinstance(parser, PDBParser) + + +def test_get_parser_cif(input_structure_cif): + + parser = get_parser(input_structure_cif) + assert isinstance(parser, MMCIFParser) + + +def test_validate_structure_pdb(input_structure_pdb): + + parser = PDBParser() + structure = parser.get_structure("test_structure", input_structure_pdb) + assert isinstance(structure, Structure) + + result = validate_structure(structure) + assert result == structure.child_list + + +def test_validate_structure_cif(input_structure_cif): + + parser = MMCIFParser() + structure = parser.get_structure("test_structure", input_structure_cif) + assert isinstance(structure, Structure) + + result = validate_structure(structure) + assert result == structure.child_list + + +def test_parse_structure_pdb(input_structure_pdb): + + parser = PDBParser() + structure = parser.get_structure(input_structure_pdb.stem, input_structure_pdb) + assert isinstance(structure, Structure) + + result, num_chains, num_res = parse_structure(input_structure_pdb) + + assert result == structure.child_list + assert num_chains == 2 + assert num_res == 116 + + +def test_parse_structure_cif(input_structure_cif): + + parser = MMCIFParser() + structure = parser.get_structure(input_structure_cif.stem, input_structure_cif) + assert isinstance(structure, Structure) + + result, num_chains, num_res = parse_structure(input_structure_cif) + + assert result == structure.child_list + assert num_chains == 2 + assert num_res == 116 diff --git a/tests/test_prodigy.py b/tests/test_prodigy.py new file mode 100644 index 0000000..d8c1465 --- /dev/null +++ b/tests/test_prodigy.py @@ -0,0 +1,239 @@ +import json +import tarfile +import tempfile +from io import BufferedReader, TextIOWrapper +from os.path import basename, splitext +from pathlib import Path + +import pytest +from Bio.PDB.Model import Model +from Bio.PDB.PDBParser import PDBParser +from Bio.PDB.Residue import Residue +from Bio.PDB.Structure import Structure + +from prodigy_prot.modules.parsers import validate_structure +from prodigy_prot.modules.prodigy import ( + Prodigy, + analyse_contacts, + analyse_nis, + calculate_ic, +) + +from . import TEST_DATA + + +@pytest.fixture +def input_model(): + input_f = Path(TEST_DATA, "2oob.pdb") + parser = PDBParser() + structure = parser.get_structure(input_f.stem, input_f) + assert isinstance(structure, Structure) + return structure.child_list[0] + + +@pytest.fixture +def compressed_dataset_f(): + return Path(TEST_DATA, "dataset.tgz") + + +@pytest.fixture +def expected_dataset_json(): + return Path(TEST_DATA, "dataset.json") + + +@pytest.fixture +def prodigy_class(input_model): + yield Prodigy(input_model) + + +def test_calculate_ic(input_model): + + result = calculate_ic(model=input_model, d_cutoff=5.5) + + assert len(result) == 78 + + first_hit: tuple[Residue, Residue] = result[0] + + assert first_hit[0].get_resname() == "ASN" + assert first_hit[1].get_resname() == "LYS" + + +def test_calculate_ic_with_selection(input_model): + + result = calculate_ic(model=input_model, d_cutoff=5.5, selection={"A": 0, "B": 1}) + + assert len(result) == 78 + + first_hit: tuple[Residue, Residue] = result[0] + + assert first_hit[0].get_resname() == "ASN" + assert first_hit[1].get_resname() == "LYS" + + +def test_analyse_contacts(input_model): + + res_a = input_model["A"][(" ", 931, " ")] + res_b = input_model["B"][(" ", 6, " ")] + contact = (res_a, res_b) + + test_input = [contact] + + result = analyse_contacts(test_input) + + expected_output = { + "AA": 0.0, + "PP": 0.0, + "CC": 0.0, + "AP": 0.0, + "CP": 1.0, + "AC": 0.0, + "LL": 1.0, + "BL": 0.0, + "BB": 0.0 + } + assert result == expected_output + + +def test_analyse_nis(): + + test_input = {("B", "ARG", "72"): 0.9} + apolar, polar, charged = analyse_nis(test_input) + + assert apolar == 0.0 + assert polar == 100.0 + assert charged == 0.0 + + +def test_prodigy_predict(prodigy_class): + + prodigy_class.predict() + + assert prodigy_class.nis_a == pytest.approx(35.5, abs=1.0) + assert prodigy_class.nis_c == pytest.approx(38.0, abs=1.0) + assert prodigy_class.ba_val == pytest.approx(-6.2, abs=1.0) + + # This is the actual prediction + assert prodigy_class.kd_val == pytest.approx(2.7e-5, abs=1e-6) + + +def test_prodigy_as_dict(prodigy_class): + + result = prodigy_class.as_dict() + + assert isinstance(result, dict) + # 14 'original' + 3 hydro + 1 %NIS + assert len(result) == 18 + + +def test_prodigy_print_prediction(prodigy_class): + + outfile = tempfile.NamedTemporaryFile(delete=False) + assert Path(outfile.name).stat().st_size == 0 + + prodigy_class.print_prediction(outfile.name) + assert Path(outfile.name).stat().st_size != 0 + + Path(outfile.name).unlink() + + +def test_prodigy_print_prediction_quiet(prodigy_class): + + outfile = tempfile.NamedTemporaryFile(delete=False) + assert Path(outfile.name).stat().st_size == 0 + + prodigy_class.print_prediction(outfile.name, True) + assert Path(outfile.name).stat().st_size != 0 + + Path(outfile.name).unlink() + + +def test_prodigy_print_contacts(input_model, prodigy_class): + + res_a = input_model["A"][(" ", 931, " ")] + res_b = input_model["B"][(" ", 6, " ")] + prodigy_class.ic_network = [(res_a, res_b)] + + outfile = tempfile.NamedTemporaryFile(delete=False) + assert Path(outfile.name).stat().st_size == 0 + + prodigy_class.print_contacts(outfile.name) + assert Path(outfile.name).stat().st_size != 0 + + Path(outfile.name).unlink() + + +def test_print_pymol_script(input_model, prodigy_class): + res_a = input_model["A"][(" ", 931, " ")] + res_b = input_model["B"][(" ", 6, " ")] + prodigy_class.ic_network = [(res_a, res_b)] + + outfile = tempfile.NamedTemporaryFile(delete=False) + assert Path(outfile.name).stat().st_size == 0 + + prodigy_class.print_pymol_script(outfile.name) + assert Path(outfile.name).stat().st_size != 0 + + Path(outfile.name).unlink() + + +@pytest.mark.integration +def test_dataset_prediction(compressed_dataset_f, expected_dataset_json): + """ + Test method to compare prediction for 80 dataset cases with + expected values. + """ + # load expected data from json + with open(expected_dataset_json) as fh: + expected_data = json.load(fh) + + # load dataset PDBs + dataset = tarfile.open(compressed_dataset_f) + parser = PDBParser(QUIET=True) + + keys_equal = ["AA", "PP", "CC", "AP", "CP", "AC"] + diffs = {"ba_val": [], "nis_a": [], "nis_c": []} + + # run prodigy for each dataset in the PDB + for entry in dataset: + s_name, s_ext = splitext(basename(entry.name)) + + # skip system files in archive + if not s_name.isalnum() or s_ext != ".pdb": + continue + + handle = dataset.extractfile(entry) + + # Wrap filehandle to ensure string file handle in Python 3 + handle = TextIOWrapper(BufferedReader(handle)) # type: ignore + + parsed_structure = parser.get_structure(s_name, handle) + assert isinstance(parsed_structure, Structure) + + models = validate_structure(parsed_structure, selection=["A", "B"]) + + # Test for structure object + # Check if it's a list and all elements are Model objects + assert isinstance(models, list) and all( + isinstance(item, Model) for item in models + ) + # assert isinstance(s, list[Model]) + + # run prediction and retrieve result dict + for m in models: + prod = Prodigy(m, selection=["A", "B"]) + prod.predict() + results = prod.as_dict() + + # check for equality of prdicted interface residues + for k in keys_equal: + observed_value = results[k] + expected_value = expected_data[s_name][k] + assert observed_value == pytest.approx(expected_value) + + # check that NIS and binding afinity values are within 2% of + # expected values and add diffs for summary + for k in diffs.keys(): + delta = abs(results[k] / expected_data[s_name][k] - 1) + # assume a difference of less then 2% + assert delta == pytest.approx(0, abs=0.02) + diffs[k].append(delta) diff --git a/tests/test_utils.py b/tests/test_utils.py new file mode 100644 index 0000000..7859873 --- /dev/null +++ b/tests/test_utils.py @@ -0,0 +1,21 @@ +import math +import tempfile +from pathlib import Path + +from prodigy_prot.modules.utils import check_path, dg_to_kd + + +def test_check_path(): + + temp_f = tempfile.NamedTemporaryFile(delete=False) + + result = check_path(temp_f.name) + + assert result == temp_f.name + + Path(temp_f.name).unlink() + + +def test_dg_to_kd(): + + assert math.isclose(dg_to_kd(0.0), 1.0, rel_tol=1e-9)